| 1 | # ATOMDATA Id name resName chainID x=3 type neighbors=4 charge
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| 2 | # Box 20 0 0 0 20 0 0 0 20
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| 3 | 1 NA SLES 1 32.397 35.231 26.737 NA 0 0 0 0 1
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| 4 | 2 S SLES 1 31.282 33.88 29.208 SL 3 4 5 6 1.33
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| 5 | 3 OS1 SLES 1 30.788 33.072 28.08 OSL 2 7 0 0 -0.28
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| 6 | 4 OS2 SLES 1 30.674 35.071 28.658 O2L 2 0 0 0 -0.65
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| 7 | 5 OS3 SLES 1 32.652 33.652 28.81 O2L 2 0 0 0 -0.65
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| 8 | 6 OS4 SLES 1 30.761 33.284 30.406 O2L 2 0 0 0 -0.65
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| 9 | 7 C2 SLES 1 30.018 31.938 28.128 CC32A 3 8 9 10 -0.11
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| 10 | 8 H2A SLES 1 29.033 32.147 28.623 HCA2 7 0 0 0 0.09
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| 11 | 9 H2B SLES 1 30.55 31.115 28.675 HCA2 7 0 0 0 0.09
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| 12 | 10 C1 SLES 1 29.84 31.605 26.631 CC32A 7 11 12 13 -0.01
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| 13 | 11 H1B SLES 1 29.337 32.448 26.09 HCA2 10 0 0 0 0.09
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| 14 | 12 H1A SLES 1 30.828 31.408 26.147 HCA2 10 0 0 0 0.09
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| 15 | 13 O1 SLES 1 29.087 30.49 26.279 OC30A 10 14 0 0 -0.34
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| 16 | 14 C2 SLES 1 28.503 29.727 27.319 CC32A 13 15 16 17 -0.01
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| 17 | 15 H2A SLES 1 27.804 30.366 27.931 HCA2 14 0 0 0 0.09
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| 18 | 16 H2B SLES 1 29.281 29.306 27.998 HCA2 14 0 0 0 0.09
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| 19 | 17 C1 SLES 1 27.786 28.897 26.193 CC32A 14 18 19 20 -0.01
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| 20 | 18 H1B SLES 1 26.806 29.197 26.587 HCA2 17 0 0 0 0.09
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| 21 | 19 H1A SLES 1 28.461 28.076 26.632 HCA2 17 0 0 0 0.09
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| 22 | 20 O1 SLES 1 27.309 27.793 25.468 OC30A 17 21 0 0 -0.34
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| 23 | 21 C1 SLES 1 26.479 26.857 26.141 CTL2 20 22 23 24 -0.18
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| 24 | 22 H11 SLES 1 25.639 27.291 26.752 HAL2 21 0 0 0 0.09
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| 25 | 23 H12 SLES 1 27.089 26.219 26.829 HAL2 21 0 0 0 0.09
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| 26 | 24 C2 SLES 1 25.959 26.079 24.933 CTL2 21 25 26 27 -0.18
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| 27 | 25 H21 SLES 1 25.299 26.683 24.265 HAL2 24 0 0 0 0.09
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| 28 | 26 H22 SLES 1 26.775 25.623 24.321 HAL2 24 0 0 0 0.09
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| 29 | 27 C3 SLES 1 25.166 25 25.552 CTL2 24 28 29 30 -0.18
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| 30 | 28 H31 SLES 1 24.374 25.53 26.148 HAL2 27 0 0 0 0.09
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| 31 | 29 H32 SLES 1 25.893 24.446 26.208 HAL2 27 0 0 0 0.09
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| 32 | 30 C4 SLES 1 24.47 23.973 24.719 CTL2 27 31 32 33 -0.18
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| 33 | 31 H41 SLES 1 23.721 24.443 24.035 HAL2 30 0 0 0 0.09
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| 34 | 32 H42 SLES 1 25.193 23.397 24.095 HAL2 30 0 0 0 0.09
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| 35 | 33 C5 SLES 1 23.845 23.159 25.86 CTL2 30 34 35 36 -0.18
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| 36 | 34 H51 SLES 1 23.187 23.811 26.494 HAL2 33 0 0 0 0.09
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| 37 | 35 H52 SLES 1 24.641 22.777 26.552 HAL2 33 0 0 0 0.09
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| 38 | 36 C6 SLES 1 23.033 21.996 25.484 CTL2 33 37 38 39 -0.18
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| 39 | 37 H61 SLES 1 22.025 22.151 25.956 HAL2 36 0 0 0 0.09
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| 40 | 38 H62 SLES 1 23.483 21.114 26.014 HAL2 36 0 0 0 0.09
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| 41 | 39 C7 SLES 1 22.888 21.707 23.985 CTL2 36 40 41 42 -0.18
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| 42 | 40 H71 SLES 1 22.373 22.516 23.415 HAL2 39 0 0 0 0.09
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| 43 | 41 H72 SLES 1 23.849 21.466 23.474 HAL2 39 0 0 0 0.09
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| 44 | 42 C8 SLES 1 22.025 20.5 24.062 CTL2 39 43 44 45 -0.18
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| 45 | 43 H81 SLES 1 21.09 20.813 24.606 HAL2 42 0 0 0 0.09
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| 46 | 44 H82 SLES 1 22.598 19.741 24.667 HAL2 42 0 0 0 0.09
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| 47 | 45 C9 SLES 1 21.583 19.808 22.82 CTL2 42 46 47 48 -0.18
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| 48 | 46 H91 SLES 1 20.987 20.501 22.185 HAL2 45 0 0 0 0.09
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| 49 | 47 H92 SLES 1 22.466 19.449 22.245 HAL2 45 0 0 0 0.09
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| 50 | 48 C10 SLES 1 20.753 18.675 23.42 CTL2 45 49 50 51 -0.18
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| 51 | 49 H10 SLES 1 19.924 19.1 24.048 HAL2 48 0 0 0 0.09
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| 52 | 50 H10 SLES 1 21.392 18.056 24.107 HAL2 48 0 0 0 0.09
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| 53 | 51 C11 SLES 1 20.134 17.748 22.425 CTL2 48 52 53 54 -0.18
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| 54 | 52 H11 SLES 1 19.484 18.362 21.759 HAL2 51 0 0 0 0.09
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| 55 | 53 H11 SLES 1 20.961 17.312 21.818 HAL2 51 0 0 0 0.09
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| 56 | 54 C12 SLES 1 19.337 16.67 23.165 CTL3 51 55 56 57 -0.27
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| 57 | 55 H12 SLES 1 18.268 16.727 22.882 HAL3 54 0 0 0 0.09
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| 58 | 56 H12 SLES 1 19.755 15.669 22.942 HAL3 54 0 0 0 0.09
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| 59 | 57 H12 SLES 1 19.381 16.794 24.275 HAL3 54 0 0 0 0.09
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