USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 316 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 TYR OH : rot 0:sc= -0.0496 USER MOD Set 1.2: A 22 THR OG1 : rot -177:sc= 1.58 USER MOD Set 1.3: A 28 GLN : amide:sc= -1.52! C(o=0.012!,f=-2.2!) USER MOD Single : A 1 ASN : amide:sc= -0.873 K(o=-0.87,f=-7.1!) USER MOD Single : A 1 ASN N :NH3+ -155:sc= 1.19 (180deg=0.493) USER MOD Single : A 7 THR OG1 : rot 34:sc= 0.202 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -66:sc= 0.905 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 82:sc= 0.459 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.298 USER MOD Single : A 25 THR OG1 : rot -100:sc= 1.27 USER MOD Single : A 29 THR OG1 : rot 36:sc= 0.939 USER MOD Single : A 30 CYS SG : rot -3:sc= 0.281 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.105 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= -3.02 K(o=-3,f=-10!) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -8.757 7.679 -5.597 1.00 0.00 N ATOM 2 CA ASN A 1 -7.362 7.737 -6.084 1.00 0.00 C ATOM 3 C ASN A 1 -6.406 7.363 -4.962 1.00 0.00 C ATOM 4 O ASN A 1 -6.647 7.756 -3.827 1.00 0.00 O ATOM 5 CB ASN A 1 -6.959 9.131 -6.594 1.00 0.00 C ATOM 6 CG ASN A 1 -7.240 10.223 -5.571 1.00 0.00 C ATOM 7 OD1 ASN A 1 -8.367 10.341 -5.108 1.00 0.00 O ATOM 8 ND2 ASN A 1 -6.275 11.041 -5.199 1.00 0.00 N ATOM 0 H1 ASN A 1 -9.398 7.512 -6.399 1.00 0.00 H new ATOM 0 H2 ASN A 1 -8.853 6.904 -4.910 1.00 0.00 H new ATOM 0 H3 ASN A 1 -9.003 8.580 -5.139 1.00 0.00 H new ATOM 0 HA ASN A 1 -7.302 7.035 -6.916 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -5.897 9.132 -6.841 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -7.501 9.350 -7.514 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -6.465 11.779 -4.521 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -5.339 10.936 -5.589 1.00 0.00 H new ATOM 15 N PRO A 2 -5.300 6.658 -5.240 1.00 0.00 N ATOM 16 CA PRO A 2 -4.337 6.279 -4.214 1.00 0.00 C ATOM 17 C PRO A 2 -3.576 7.446 -3.562 1.00 0.00 C ATOM 18 O PRO A 2 -2.941 7.232 -2.536 1.00 0.00 O ATOM 19 CB PRO A 2 -3.436 5.223 -4.871 1.00 0.00 C ATOM 20 CG PRO A 2 -3.563 5.467 -6.365 1.00 0.00 C ATOM 21 CD PRO A 2 -4.959 6.060 -6.520 1.00 0.00 C ATOM 0 HA PRO A 2 -4.854 5.872 -3.345 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.402 5.327 -4.541 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.755 4.214 -4.608 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -2.795 6.152 -6.725 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -3.456 4.542 -6.932 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -4.977 6.807 -7.314 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.680 5.289 -6.792 1.00 0.00 H new ATOM 29 N GLU A 3 -3.659 8.673 -4.080 1.00 0.00 N ATOM 30 CA GLU A 3 -3.006 9.838 -3.476 1.00 0.00 C ATOM 31 C GLU A 3 -3.833 10.335 -2.289 1.00 0.00 C ATOM 32 O GLU A 3 -3.287 10.645 -1.233 1.00 0.00 O ATOM 33 CB GLU A 3 -2.782 10.916 -4.560 1.00 0.00 C ATOM 34 CG GLU A 3 -1.283 11.092 -4.861 1.00 0.00 C ATOM 35 CD GLU A 3 -0.985 11.574 -6.281 1.00 0.00 C ATOM 36 OE1 GLU A 3 -1.409 12.689 -6.655 1.00 0.00 O ATOM 37 OE2 GLU A 3 -0.341 10.809 -7.044 1.00 0.00 O ATOM 0 H GLU A 3 -4.180 8.888 -4.930 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.025 9.572 -3.082 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.309 10.635 -5.472 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.204 11.865 -4.227 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.862 11.804 -4.151 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.776 10.141 -4.698 1.00 0.00 H new ATOM 44 N ASP A 4 -5.159 10.301 -2.437 1.00 0.00 N ATOM 45 CA ASP A 4 -6.153 10.662 -1.429 1.00 0.00 C ATOM 46 C ASP A 4 -6.055 9.767 -0.195 1.00 0.00 C ATOM 47 O ASP A 4 -6.506 10.159 0.882 1.00 0.00 O ATOM 48 CB ASP A 4 -7.557 10.462 -2.022 1.00 0.00 C ATOM 49 CG ASP A 4 -8.300 11.721 -2.466 1.00 0.00 C ATOM 50 OD1 ASP A 4 -7.700 12.628 -3.087 1.00 0.00 O ATOM 51 OD2 ASP A 4 -9.547 11.728 -2.332 1.00 0.00 O ATOM 0 H ASP A 4 -5.590 10.004 -3.313 1.00 0.00 H new ATOM 0 HA ASP A 4 -5.971 11.697 -1.141 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.472 9.796 -2.881 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.170 9.949 -1.281 1.00 0.00 H new ATOM 56 N TRP A 5 -5.536 8.549 -0.352 1.00 0.00 N ATOM 57 CA TRP A 5 -5.551 7.502 0.664 1.00 0.00 C ATOM 58 C TRP A 5 -4.172 7.249 1.264 1.00 0.00 C ATOM 59 O TRP A 5 -4.045 6.411 2.152 1.00 0.00 O ATOM 60 CB TRP A 5 -6.100 6.217 0.061 1.00 0.00 C ATOM 61 CG TRP A 5 -7.464 6.295 -0.543 1.00 0.00 C ATOM 62 CD1 TRP A 5 -8.528 6.969 -0.056 1.00 0.00 C ATOM 63 CD2 TRP A 5 -7.925 5.658 -1.760 1.00 0.00 C ATOM 64 NE1 TRP A 5 -9.611 6.787 -0.893 1.00 0.00 N ATOM 65 CE2 TRP A 5 -9.291 5.985 -1.970 1.00 0.00 C ATOM 66 CE3 TRP A 5 -7.306 4.816 -2.696 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -10.006 5.492 -3.072 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -8.000 4.327 -3.818 1.00 0.00 C ATOM 69 CH2 TRP A 5 -9.353 4.663 -4.005 1.00 0.00 C ATOM 0 H TRP A 5 -5.080 8.257 -1.217 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.194 7.842 1.476 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.406 5.876 -0.707 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.114 5.454 0.839 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.531 7.559 0.848 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.533 7.194 -0.735 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.273 4.537 -2.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -11.047 5.746 -3.204 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.495 3.695 -4.534 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -9.890 4.286 -4.863 1.00 0.00 H new ATOM 80 N PHE A 6 -3.143 7.929 0.765 1.00 0.00 N ATOM 81 CA PHE A 6 -1.769 7.802 1.214 1.00 0.00 C ATOM 82 C PHE A 6 -1.668 8.257 2.671 1.00 0.00 C ATOM 83 O PHE A 6 -2.270 9.283 3.006 1.00 0.00 O ATOM 84 CB PHE A 6 -0.952 8.711 0.291 1.00 0.00 C ATOM 85 CG PHE A 6 0.545 8.702 0.499 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.286 7.554 0.174 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.207 9.859 0.951 1.00 0.00 C ATOM 88 CE1 PHE A 6 2.685 7.562 0.293 1.00 0.00 C ATOM 89 CE2 PHE A 6 2.605 9.862 1.080 1.00 0.00 C ATOM 90 CZ PHE A 6 3.342 8.712 0.753 1.00 0.00 C ATOM 0 H PHE A 6 -3.252 8.606 0.010 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.405 6.776 1.172 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.156 8.424 -0.741 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.309 9.734 0.414 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.779 6.664 -0.168 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.640 10.744 1.198 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.255 6.683 0.030 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.113 10.748 1.430 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.417 8.714 0.856 1.00 0.00 H new ATOM 100 N THR A 7 -0.897 7.563 3.516 1.00 0.00 N ATOM 101 CA THR A 7 -0.566 8.012 4.867 1.00 0.00 C ATOM 102 C THR A 7 0.932 7.717 5.135 1.00 0.00 C ATOM 103 O THR A 7 1.318 6.560 5.314 1.00 0.00 O ATOM 104 CB THR A 7 -1.551 7.418 5.904 1.00 0.00 C ATOM 105 OG1 THR A 7 -1.502 6.004 5.961 1.00 0.00 O ATOM 106 CG2 THR A 7 -3.015 7.788 5.647 1.00 0.00 C ATOM 0 H THR A 7 -0.482 6.663 3.275 1.00 0.00 H new ATOM 0 HA THR A 7 -0.693 9.090 4.967 1.00 0.00 H new ATOM 0 HB THR A 7 -1.215 7.858 6.843 1.00 0.00 H new ATOM 0 HG1 THR A 7 -0.586 5.701 5.789 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.644 7.336 6.414 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.127 8.872 5.678 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.317 7.420 4.666 1.00 0.00 H new ATOM 114 N PRO A 8 1.841 8.707 5.079 1.00 0.00 N ATOM 115 CA PRO A 8 3.287 8.464 5.116 1.00 0.00 C ATOM 116 C PRO A 8 3.803 8.052 6.501 1.00 0.00 C ATOM 117 O PRO A 8 4.916 7.543 6.625 1.00 0.00 O ATOM 118 CB PRO A 8 3.926 9.780 4.675 1.00 0.00 C ATOM 119 CG PRO A 8 2.906 10.824 5.121 1.00 0.00 C ATOM 120 CD PRO A 8 1.573 10.122 4.900 1.00 0.00 C ATOM 0 HA PRO A 8 3.542 7.627 4.466 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.896 9.936 5.147 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.088 9.809 3.597 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.046 11.104 6.165 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.982 11.739 4.533 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.824 10.472 5.610 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.185 10.324 3.902 1.00 0.00 H new ATOM 128 N ASP A 9 3.015 8.245 7.557 1.00 0.00 N ATOM 129 CA ASP A 9 3.437 8.016 8.931 1.00 0.00 C ATOM 130 C ASP A 9 3.872 6.569 9.127 1.00 0.00 C ATOM 131 O ASP A 9 4.954 6.325 9.668 1.00 0.00 O ATOM 132 CB ASP A 9 2.308 8.391 9.899 1.00 0.00 C ATOM 133 CG ASP A 9 2.299 9.861 10.318 1.00 0.00 C ATOM 134 OD1 ASP A 9 2.897 10.701 9.604 1.00 0.00 O ATOM 135 OD2 ASP A 9 1.608 10.146 11.325 1.00 0.00 O ATOM 0 H ASP A 9 2.051 8.570 7.477 1.00 0.00 H new ATOM 0 HA ASP A 9 4.296 8.652 9.145 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.352 8.153 9.433 1.00 0.00 H new ATOM 0 HB3 ASP A 9 2.391 7.772 10.792 1.00 0.00 H new ATOM 140 N THR A 10 3.096 5.599 8.637 1.00 0.00 N ATOM 141 CA THR A 10 3.401 4.186 8.843 1.00 0.00 C ATOM 142 C THR A 10 4.362 3.642 7.781 1.00 0.00 C ATOM 143 O THR A 10 4.992 2.607 8.004 1.00 0.00 O ATOM 144 CB THR A 10 2.113 3.342 8.976 1.00 0.00 C ATOM 145 OG1 THR A 10 1.162 3.589 7.955 1.00 0.00 O ATOM 146 CG2 THR A 10 1.434 3.618 10.322 1.00 0.00 C ATOM 0 H THR A 10 2.250 5.770 8.094 1.00 0.00 H new ATOM 0 HA THR A 10 3.928 4.101 9.793 1.00 0.00 H new ATOM 0 HB THR A 10 2.437 2.304 8.893 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.375 3.023 8.097 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.528 3.017 10.403 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.115 3.359 11.133 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.176 4.675 10.389 1.00 0.00 H new ATOM 154 N CYS A 11 4.582 4.365 6.679 1.00 0.00 N ATOM 155 CA CYS A 11 5.222 3.838 5.483 1.00 0.00 C ATOM 156 C CYS A 11 6.520 4.589 5.193 1.00 0.00 C ATOM 157 O CYS A 11 6.560 5.816 5.252 1.00 0.00 O ATOM 158 CB CYS A 11 4.230 3.976 4.328 1.00 0.00 C ATOM 159 SG CYS A 11 4.265 2.588 3.159 1.00 0.00 S ATOM 0 H CYS A 11 4.315 5.346 6.597 1.00 0.00 H new ATOM 0 HA CYS A 11 5.487 2.790 5.620 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.223 4.070 4.736 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.442 4.899 3.788 1.00 0.00 H new ATOM 164 N ALA A 12 7.596 3.891 4.832 1.00 0.00 N ATOM 165 CA ALA A 12 8.883 4.526 4.531 1.00 0.00 C ATOM 166 C ALA A 12 8.885 5.259 3.182 1.00 0.00 C ATOM 167 O ALA A 12 9.929 5.730 2.726 1.00 0.00 O ATOM 168 CB ALA A 12 9.971 3.456 4.527 1.00 0.00 C ATOM 0 H ALA A 12 7.603 2.875 4.740 1.00 0.00 H new ATOM 0 HA ALA A 12 9.069 5.274 5.301 1.00 0.00 H new ATOM 0 HB1 ALA A 12 10.933 3.917 4.304 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.015 2.978 5.506 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.743 2.708 3.768 1.00 0.00 H new ATOM 174 N TYR A 13 7.749 5.297 2.493 1.00 0.00 N ATOM 175 CA TYR A 13 7.616 5.751 1.124 1.00 0.00 C ATOM 176 C TYR A 13 7.093 7.183 1.112 1.00 0.00 C ATOM 177 O TYR A 13 6.349 7.575 2.012 1.00 0.00 O ATOM 178 CB TYR A 13 6.690 4.773 0.394 1.00 0.00 C ATOM 179 CG TYR A 13 7.400 3.510 -0.060 1.00 0.00 C ATOM 180 CD1 TYR A 13 8.030 2.617 0.835 1.00 0.00 C ATOM 181 CD2 TYR A 13 7.454 3.253 -1.434 1.00 0.00 C ATOM 182 CE1 TYR A 13 8.716 1.490 0.344 1.00 0.00 C ATOM 183 CE2 TYR A 13 8.154 2.150 -1.936 1.00 0.00 C ATOM 184 CZ TYR A 13 8.773 1.249 -1.048 1.00 0.00 C ATOM 185 OH TYR A 13 9.430 0.168 -1.544 1.00 0.00 O ATOM 0 H TYR A 13 6.861 4.998 2.896 1.00 0.00 H new ATOM 0 HA TYR A 13 8.576 5.765 0.607 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.865 4.502 1.053 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.256 5.271 -0.473 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.985 2.799 1.899 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.947 3.917 -2.119 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.198 0.810 1.030 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.219 1.990 -3.002 1.00 0.00 H new ATOM 0 HH TYR A 13 9.814 -0.349 -0.805 1.00 0.00 H new ATOM 195 N GLY A 14 7.496 7.956 0.106 1.00 0.00 N ATOM 196 CA GLY A 14 7.176 9.366 -0.047 1.00 0.00 C ATOM 197 C GLY A 14 6.215 9.622 -1.205 1.00 0.00 C ATOM 198 O GLY A 14 5.659 10.719 -1.275 1.00 0.00 O ATOM 0 H GLY A 14 8.077 7.599 -0.653 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.734 9.738 0.877 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.095 9.929 -0.210 1.00 0.00 H new ATOM 202 N ASP A 15 5.967 8.632 -2.075 1.00 0.00 N ATOM 203 CA ASP A 15 5.035 8.770 -3.193 1.00 0.00 C ATOM 204 C ASP A 15 3.965 7.708 -3.122 1.00 0.00 C ATOM 205 O ASP A 15 4.260 6.546 -2.844 1.00 0.00 O ATOM 206 CB ASP A 15 5.725 8.614 -4.553 1.00 0.00 C ATOM 207 CG ASP A 15 5.354 9.760 -5.485 1.00 0.00 C ATOM 208 OD1 ASP A 15 4.157 9.876 -5.848 1.00 0.00 O ATOM 209 OD2 ASP A 15 6.263 10.538 -5.853 1.00 0.00 O ATOM 0 H ASP A 15 6.409 7.715 -2.019 1.00 0.00 H new ATOM 0 HA ASP A 15 4.614 9.772 -3.109 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.806 8.587 -4.416 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.437 7.665 -5.005 1.00 0.00 H new ATOM 214 N SER A 16 2.737 8.078 -3.460 1.00 0.00 N ATOM 215 CA SER A 16 1.590 7.198 -3.318 1.00 0.00 C ATOM 216 C SER A 16 1.569 6.107 -4.387 1.00 0.00 C ATOM 217 O SER A 16 1.135 5.000 -4.098 1.00 0.00 O ATOM 218 CB SER A 16 0.310 8.025 -3.358 1.00 0.00 C ATOM 219 OG SER A 16 0.503 9.262 -2.689 1.00 0.00 O ATOM 0 H SER A 16 2.510 8.997 -3.840 1.00 0.00 H new ATOM 0 HA SER A 16 1.665 6.691 -2.356 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.017 8.205 -4.392 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.503 7.472 -2.888 1.00 0.00 H new ATOM 0 HG SER A 16 0.649 9.098 -1.734 1.00 0.00 H new ATOM 225 N ASN A 17 2.069 6.369 -5.600 1.00 0.00 N ATOM 226 CA ASN A 17 2.218 5.344 -6.638 1.00 0.00 C ATOM 227 C ASN A 17 3.347 4.412 -6.268 1.00 0.00 C ATOM 228 O ASN A 17 3.161 3.204 -6.298 1.00 0.00 O ATOM 229 CB ASN A 17 2.470 5.976 -8.010 1.00 0.00 C ATOM 230 CG ASN A 17 1.298 5.744 -8.944 1.00 0.00 C ATOM 231 OD1 ASN A 17 1.199 4.695 -9.576 1.00 0.00 O ATOM 232 ND2 ASN A 17 0.380 6.687 -9.057 1.00 0.00 N ATOM 0 H ASN A 17 2.381 7.296 -5.889 1.00 0.00 H new ATOM 0 HA ASN A 17 1.289 4.777 -6.703 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.640 7.046 -7.895 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.375 5.555 -8.447 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.421 6.548 -9.673 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.472 7.554 -8.528 1.00 0.00 H new ATOM 239 N THR A 18 4.509 4.945 -5.903 1.00 0.00 N ATOM 240 CA THR A 18 5.633 4.119 -5.496 1.00 0.00 C ATOM 241 C THR A 18 5.247 3.226 -4.309 1.00 0.00 C ATOM 242 O THR A 18 5.535 2.026 -4.326 1.00 0.00 O ATOM 243 CB THR A 18 6.828 5.043 -5.246 1.00 0.00 C ATOM 244 OG1 THR A 18 7.084 5.774 -6.437 1.00 0.00 O ATOM 245 CG2 THR A 18 8.093 4.286 -4.867 1.00 0.00 C ATOM 0 H THR A 18 4.694 5.948 -5.882 1.00 0.00 H new ATOM 0 HA THR A 18 5.924 3.417 -6.277 1.00 0.00 H new ATOM 0 HB THR A 18 6.572 5.694 -4.410 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.846 6.373 -6.295 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.905 4.994 -4.702 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.917 3.717 -3.954 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.364 3.604 -5.673 1.00 0.00 H new ATOM 253 N ALA A 19 4.542 3.789 -3.325 1.00 0.00 N ATOM 254 CA ALA A 19 3.935 3.057 -2.222 1.00 0.00 C ATOM 255 C ALA A 19 2.965 1.982 -2.722 1.00 0.00 C ATOM 256 O ALA A 19 3.215 0.798 -2.516 1.00 0.00 O ATOM 257 CB ALA A 19 3.224 4.037 -1.292 1.00 0.00 C ATOM 0 H ALA A 19 4.376 4.794 -3.276 1.00 0.00 H new ATOM 0 HA ALA A 19 4.725 2.544 -1.673 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.769 3.490 -0.466 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.945 4.754 -0.899 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.449 4.568 -1.846 1.00 0.00 H new ATOM 263 N TRP A 20 1.871 2.376 -3.382 1.00 0.00 N ATOM 264 CA TRP A 20 0.827 1.501 -3.912 1.00 0.00 C ATOM 265 C TRP A 20 1.443 0.339 -4.684 1.00 0.00 C ATOM 266 O TRP A 20 1.207 -0.814 -4.347 1.00 0.00 O ATOM 267 CB TRP A 20 -0.124 2.331 -4.784 1.00 0.00 C ATOM 268 CG TRP A 20 -1.196 1.589 -5.515 1.00 0.00 C ATOM 269 CD1 TRP A 20 -1.052 0.994 -6.718 1.00 0.00 C ATOM 270 CD2 TRP A 20 -2.585 1.374 -5.130 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.254 0.441 -7.102 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.242 0.658 -6.170 1.00 0.00 C ATOM 273 CE3 TRP A 20 -3.361 1.722 -4.009 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.603 0.320 -6.110 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -4.730 1.404 -3.935 1.00 0.00 C ATOM 276 CH2 TRP A 20 -5.353 0.707 -4.987 1.00 0.00 C ATOM 0 H TRP A 20 1.683 3.361 -3.569 1.00 0.00 H new ATOM 0 HA TRP A 20 0.254 1.067 -3.093 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.601 3.077 -4.149 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.474 2.872 -5.517 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.137 0.957 -7.290 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.395 -0.069 -7.974 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -2.896 2.245 -3.187 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -5.067 -0.230 -6.916 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -5.304 1.696 -3.068 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -6.405 0.470 -4.931 1.00 0.00 H new ATOM 287 N THR A 21 2.265 0.624 -5.688 1.00 0.00 N ATOM 288 CA THR A 21 2.887 -0.373 -6.533 1.00 0.00 C ATOM 289 C THR A 21 3.851 -1.273 -5.748 1.00 0.00 C ATOM 290 O THR A 21 3.989 -2.448 -6.088 1.00 0.00 O ATOM 291 CB THR A 21 3.571 0.356 -7.693 1.00 0.00 C ATOM 292 OG1 THR A 21 2.671 1.218 -8.365 1.00 0.00 O ATOM 293 CG2 THR A 21 4.104 -0.586 -8.759 1.00 0.00 C ATOM 0 H THR A 21 2.520 1.580 -5.938 1.00 0.00 H new ATOM 0 HA THR A 21 2.131 -1.051 -6.929 1.00 0.00 H new ATOM 0 HB THR A 21 4.390 0.902 -7.224 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.601 2.064 -7.875 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.577 -0.007 -9.553 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.837 -1.260 -8.315 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.281 -1.168 -9.175 1.00 0.00 H new ATOM 301 N THR A 22 4.500 -0.787 -4.685 1.00 0.00 N ATOM 302 CA THR A 22 5.218 -1.672 -3.776 1.00 0.00 C ATOM 303 C THR A 22 4.212 -2.598 -3.088 1.00 0.00 C ATOM 304 O THR A 22 4.394 -3.812 -3.132 1.00 0.00 O ATOM 305 CB THR A 22 6.064 -0.860 -2.787 1.00 0.00 C ATOM 306 OG1 THR A 22 7.049 -0.168 -3.526 1.00 0.00 O ATOM 307 CG2 THR A 22 6.773 -1.733 -1.749 1.00 0.00 C ATOM 0 H THR A 22 4.540 0.202 -4.439 1.00 0.00 H new ATOM 0 HA THR A 22 5.920 -2.296 -4.329 1.00 0.00 H new ATOM 0 HB THR A 22 5.394 -0.189 -2.249 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.638 0.317 -2.911 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.355 -1.101 -1.078 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.032 -2.288 -1.173 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.437 -2.433 -2.255 1.00 0.00 H new ATOM 315 N CYS A 23 3.143 -2.050 -2.500 1.00 0.00 N ATOM 316 CA CYS A 23 2.126 -2.840 -1.829 1.00 0.00 C ATOM 317 C CYS A 23 1.489 -3.870 -2.766 1.00 0.00 C ATOM 318 O CYS A 23 1.090 -4.930 -2.292 1.00 0.00 O ATOM 319 CB CYS A 23 0.999 -1.968 -1.258 1.00 0.00 C ATOM 320 SG CYS A 23 1.289 -0.517 -0.195 1.00 0.00 S ATOM 0 H CYS A 23 2.966 -1.046 -2.480 1.00 0.00 H new ATOM 0 HA CYS A 23 2.646 -3.348 -1.017 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.424 -1.612 -2.113 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.350 -2.637 -0.693 1.00 0.00 H new ATOM 325 N THR A 24 1.360 -3.605 -4.068 1.00 0.00 N ATOM 326 CA THR A 24 0.661 -4.526 -4.947 1.00 0.00 C ATOM 327 C THR A 24 1.561 -5.621 -5.533 1.00 0.00 C ATOM 328 O THR A 24 1.024 -6.544 -6.157 1.00 0.00 O ATOM 329 CB THR A 24 -0.142 -3.779 -6.025 1.00 0.00 C ATOM 330 OG1 THR A 24 0.689 -2.953 -6.803 1.00 0.00 O ATOM 331 CG2 THR A 24 -1.283 -2.932 -5.447 1.00 0.00 C ATOM 0 H THR A 24 1.727 -2.771 -4.526 1.00 0.00 H new ATOM 0 HA THR A 24 -0.055 -5.058 -4.320 1.00 0.00 H new ATOM 0 HB THR A 24 -0.581 -4.557 -6.649 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.151 -2.493 -7.480 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.811 -2.431 -6.258 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.976 -3.576 -4.906 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.874 -2.187 -4.765 1.00 0.00 H new ATOM 339 N THR A 25 2.888 -5.566 -5.341 1.00 0.00 N ATOM 340 CA THR A 25 3.818 -6.441 -6.054 1.00 0.00 C ATOM 341 C THR A 25 4.798 -7.134 -5.090 1.00 0.00 C ATOM 342 O THR A 25 5.095 -6.603 -4.018 1.00 0.00 O ATOM 343 CB THR A 25 4.547 -5.630 -7.146 1.00 0.00 C ATOM 344 OG1 THR A 25 5.378 -4.631 -6.588 1.00 0.00 O ATOM 345 CG2 THR A 25 3.607 -4.959 -8.154 1.00 0.00 C ATOM 0 H THR A 25 3.338 -4.919 -4.693 1.00 0.00 H new ATOM 0 HA THR A 25 3.256 -7.241 -6.536 1.00 0.00 H new ATOM 0 HB THR A 25 5.143 -6.371 -7.678 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.922 -3.765 -6.630 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.195 -4.409 -8.889 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.013 -5.720 -8.660 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.944 -4.270 -7.630 1.00 0.00 H new ATOM 353 N PRO A 26 5.361 -8.299 -5.465 1.00 0.00 N ATOM 354 CA PRO A 26 6.266 -9.058 -4.613 1.00 0.00 C ATOM 355 C PRO A 26 7.467 -8.206 -4.211 1.00 0.00 C ATOM 356 O PRO A 26 8.166 -7.651 -5.070 1.00 0.00 O ATOM 357 CB PRO A 26 6.643 -10.329 -5.385 1.00 0.00 C ATOM 358 CG PRO A 26 6.223 -10.045 -6.823 1.00 0.00 C ATOM 359 CD PRO A 26 5.091 -9.035 -6.684 1.00 0.00 C ATOM 0 HA PRO A 26 5.797 -9.344 -3.672 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.712 -10.532 -5.317 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.127 -11.203 -4.987 1.00 0.00 H new ATOM 0 HG2 PRO A 26 7.049 -9.640 -7.408 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.889 -10.952 -7.328 1.00 0.00 H new ATOM 0 HD2 PRO A 26 5.057 -8.366 -7.544 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.125 -9.537 -6.631 1.00 0.00 H new ATOM 367 N GLY A 27 7.661 -8.080 -2.900 1.00 0.00 N ATOM 368 CA GLY A 27 8.591 -7.177 -2.252 1.00 0.00 C ATOM 369 C GLY A 27 8.436 -7.294 -0.740 1.00 0.00 C ATOM 370 O GLY A 27 7.526 -7.973 -0.255 1.00 0.00 O ATOM 0 H GLY A 27 7.139 -8.642 -2.228 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.613 -7.418 -2.544 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.402 -6.152 -2.570 1.00 0.00 H new ATOM 374 N GLN A 28 9.288 -6.587 0.005 1.00 0.00 N ATOM 375 CA GLN A 28 9.364 -6.614 1.467 1.00 0.00 C ATOM 376 C GLN A 28 8.022 -6.395 2.178 1.00 0.00 C ATOM 377 O GLN A 28 7.818 -6.891 3.288 1.00 0.00 O ATOM 378 CB GLN A 28 10.414 -5.606 1.970 1.00 0.00 C ATOM 379 CG GLN A 28 10.247 -4.139 1.521 1.00 0.00 C ATOM 380 CD GLN A 28 10.593 -3.895 0.053 1.00 0.00 C ATOM 381 OE1 GLN A 28 11.440 -4.580 -0.518 1.00 0.00 O ATOM 382 NE2 GLN A 28 9.914 -2.974 -0.604 1.00 0.00 N ATOM 0 H GLN A 28 9.972 -5.954 -0.411 1.00 0.00 H new ATOM 0 HA GLN A 28 9.668 -7.628 1.726 1.00 0.00 H new ATOM 0 HB2 GLN A 28 10.411 -5.629 3.060 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.396 -5.950 1.646 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.216 -3.831 1.697 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.879 -3.505 2.143 1.00 0.00 H new ATOM 0 HE21 GLN A 28 9.214 -2.413 -0.118 1.00 0.00 H new ATOM 0 HE22 GLN A 28 10.089 -2.823 -1.598 1.00 0.00 H new ATOM 391 N THR A 29 7.118 -5.651 1.547 1.00 0.00 N ATOM 392 CA THR A 29 5.792 -5.325 2.026 1.00 0.00 C ATOM 393 C THR A 29 4.950 -5.244 0.746 1.00 0.00 C ATOM 394 O THR A 29 4.806 -4.160 0.180 1.00 0.00 O ATOM 395 CB THR A 29 5.843 -4.012 2.842 1.00 0.00 C ATOM 396 OG1 THR A 29 6.267 -2.916 2.044 1.00 0.00 O ATOM 397 CG2 THR A 29 6.772 -4.054 4.053 1.00 0.00 C ATOM 0 H THR A 29 7.310 -5.239 0.634 1.00 0.00 H new ATOM 0 HA THR A 29 5.361 -6.053 2.713 1.00 0.00 H new ATOM 0 HB THR A 29 4.817 -3.889 3.190 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.907 -3.012 1.138 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.745 -3.092 4.566 1.00 0.00 H new ATOM 0 HG22 THR A 29 6.445 -4.838 4.736 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.790 -4.261 3.724 1.00 0.00 H new ATOM 405 N CYS A 30 4.477 -6.392 0.259 1.00 0.00 N ATOM 406 CA CYS A 30 3.402 -6.503 -0.721 1.00 0.00 C ATOM 407 C CYS A 30 2.109 -6.246 0.041 1.00 0.00 C ATOM 408 O CYS A 30 2.116 -5.378 0.897 1.00 0.00 O ATOM 409 CB CYS A 30 3.478 -7.839 -1.485 1.00 0.00 C ATOM 410 SG CYS A 30 2.367 -7.952 -2.917 1.00 0.00 S ATOM 0 H CYS A 30 4.846 -7.298 0.547 1.00 0.00 H new ATOM 0 HA CYS A 30 3.477 -5.767 -1.521 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.503 -7.992 -1.823 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.246 -8.651 -0.796 1.00 0.00 H new ATOM 0 HG CYS A 30 1.654 -6.868 -3.000 1.00 0.00 H new ATOM 415 N TYR A 31 1.037 -6.990 -0.212 1.00 0.00 N ATOM 416 CA TYR A 31 -0.302 -6.901 0.367 1.00 0.00 C ATOM 417 C TYR A 31 -0.334 -6.247 1.757 1.00 0.00 C ATOM 418 O TYR A 31 -1.004 -5.248 1.971 1.00 0.00 O ATOM 419 CB TYR A 31 -0.806 -8.348 0.364 1.00 0.00 C ATOM 420 CG TYR A 31 -2.193 -8.600 0.892 1.00 0.00 C ATOM 421 CD1 TYR A 31 -3.296 -8.506 0.029 1.00 0.00 C ATOM 422 CD2 TYR A 31 -2.372 -8.978 2.232 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.579 -8.847 0.486 1.00 0.00 C ATOM 424 CE2 TYR A 31 -3.650 -9.324 2.698 1.00 0.00 C ATOM 425 CZ TYR A 31 -4.760 -9.276 1.818 1.00 0.00 C ATOM 426 OH TYR A 31 -6.013 -9.640 2.209 1.00 0.00 O ATOM 0 H TYR A 31 1.088 -7.746 -0.895 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.948 -6.240 -0.211 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.764 -8.717 -0.661 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.109 -8.949 0.948 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.158 -8.171 -0.988 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.527 -9.003 2.904 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.426 -8.781 -0.181 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.787 -9.626 3.726 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.995 -9.915 3.149 1.00 0.00 H new ATOM 436 N THR A 32 0.496 -6.696 2.692 1.00 0.00 N ATOM 437 CA THR A 32 0.597 -6.104 4.029 1.00 0.00 C ATOM 438 C THR A 32 0.719 -4.566 4.059 1.00 0.00 C ATOM 439 O THR A 32 0.083 -3.890 4.871 1.00 0.00 O ATOM 440 CB THR A 32 1.789 -6.714 4.782 1.00 0.00 C ATOM 441 OG1 THR A 32 2.263 -7.932 4.230 1.00 0.00 O ATOM 442 CG2 THR A 32 1.319 -6.976 6.197 1.00 0.00 C ATOM 0 H THR A 32 1.124 -7.487 2.546 1.00 0.00 H new ATOM 0 HA THR A 32 -0.350 -6.340 4.514 1.00 0.00 H new ATOM 0 HB THR A 32 2.621 -6.012 4.721 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.021 -8.258 4.759 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.133 -7.412 6.776 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.008 -6.038 6.657 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.477 -7.667 6.178 1.00 0.00 H new ATOM 450 N CYS A 33 1.525 -4.010 3.159 1.00 0.00 N ATOM 451 CA CYS A 33 1.714 -2.591 2.927 1.00 0.00 C ATOM 452 C CYS A 33 0.382 -1.898 2.682 1.00 0.00 C ATOM 453 O CYS A 33 0.212 -0.803 3.190 1.00 0.00 O ATOM 454 CB CYS A 33 2.710 -2.427 1.772 1.00 0.00 C ATOM 455 SG CYS A 33 2.957 -0.858 0.913 1.00 0.00 S ATOM 0 H CYS A 33 2.097 -4.579 2.535 1.00 0.00 H new ATOM 0 HA CYS A 33 2.131 -2.104 3.809 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.685 -2.728 2.157 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.428 -3.156 1.013 1.00 0.00 H new ATOM 460 N CYS A 34 -0.603 -2.504 2.019 1.00 0.00 N ATOM 461 CA CYS A 34 -1.894 -1.852 1.830 1.00 0.00 C ATOM 462 C CYS A 34 -2.481 -1.367 3.165 1.00 0.00 C ATOM 463 O CYS A 34 -3.063 -0.287 3.234 1.00 0.00 O ATOM 464 CB CYS A 34 -2.850 -2.829 1.166 1.00 0.00 C ATOM 465 SG CYS A 34 -2.323 -3.426 -0.461 1.00 0.00 S ATOM 0 H CYS A 34 -0.531 -3.435 1.609 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.752 -0.977 1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.986 -3.687 1.825 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.823 -2.349 1.063 1.00 0.00 H new ATOM 470 N SER A 35 -2.254 -2.140 4.228 1.00 0.00 N ATOM 471 CA SER A 35 -2.547 -1.781 5.604 1.00 0.00 C ATOM 472 C SER A 35 -1.541 -0.739 6.102 1.00 0.00 C ATOM 473 O SER A 35 -1.935 0.373 6.469 1.00 0.00 O ATOM 474 CB SER A 35 -2.543 -3.066 6.450 1.00 0.00 C ATOM 475 OG SER A 35 -3.793 -3.277 7.076 1.00 0.00 O ATOM 0 H SER A 35 -1.844 -3.070 4.143 1.00 0.00 H new ATOM 0 HA SER A 35 -3.532 -1.321 5.687 1.00 0.00 H new ATOM 0 HB2 SER A 35 -2.303 -3.920 5.816 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.762 -3.002 7.207 1.00 0.00 H new ATOM 0 HG SER A 35 -3.759 -4.102 7.604 1.00 0.00 H new ATOM 481 N SER A 36 -0.249 -1.072 6.106 1.00 0.00 N ATOM 482 CA SER A 36 0.822 -0.298 6.731 1.00 0.00 C ATOM 483 C SER A 36 1.248 0.936 5.919 1.00 0.00 C ATOM 484 O SER A 36 2.389 1.380 6.047 1.00 0.00 O ATOM 485 CB SER A 36 2.014 -1.230 6.983 1.00 0.00 C ATOM 486 OG SER A 36 1.589 -2.483 7.501 1.00 0.00 O ATOM 0 H SER A 36 0.092 -1.922 5.656 1.00 0.00 H new ATOM 0 HA SER A 36 0.440 0.099 7.671 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.560 -1.385 6.053 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.704 -0.760 7.683 1.00 0.00 H new ATOM 0 HG SER A 36 2.369 -3.057 7.650 1.00 0.00 H new ATOM 492 N CYS A 37 0.383 1.458 5.043 1.00 0.00 N ATOM 493 CA CYS A 37 0.741 2.545 4.145 1.00 0.00 C ATOM 494 C CYS A 37 -0.386 3.545 3.888 1.00 0.00 C ATOM 495 O CYS A 37 -0.095 4.676 3.498 1.00 0.00 O ATOM 496 CB CYS A 37 1.228 1.957 2.805 1.00 0.00 C ATOM 497 SG CYS A 37 2.604 2.819 1.992 1.00 0.00 S ATOM 0 H CYS A 37 -0.579 1.136 4.942 1.00 0.00 H new ATOM 0 HA CYS A 37 1.532 3.107 4.642 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.527 0.923 2.975 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.384 1.936 2.115 1.00 0.00 H new ATOM 502 N PHE A 38 -1.651 3.132 3.973 1.00 0.00 N ATOM 503 CA PHE A 38 -2.788 3.881 3.443 1.00 0.00 C ATOM 504 C PHE A 38 -3.893 3.925 4.500 1.00 0.00 C ATOM 505 O PHE A 38 -3.869 3.164 5.474 1.00 0.00 O ATOM 506 CB PHE A 38 -3.248 3.232 2.116 1.00 0.00 C ATOM 507 CG PHE A 38 -2.577 3.687 0.813 1.00 0.00 C ATOM 508 CD1 PHE A 38 -1.186 3.863 0.657 1.00 0.00 C ATOM 509 CD2 PHE A 38 -3.377 3.892 -0.320 1.00 0.00 C ATOM 510 CE1 PHE A 38 -0.623 4.287 -0.557 1.00 0.00 C ATOM 511 CE2 PHE A 38 -2.824 4.312 -1.535 1.00 0.00 C ATOM 512 CZ PHE A 38 -1.447 4.533 -1.659 1.00 0.00 C ATOM 0 H PHE A 38 -1.917 2.254 4.419 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.513 4.912 3.219 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.105 2.155 2.205 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.320 3.404 2.016 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.535 3.666 1.496 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.442 3.722 -0.254 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.445 4.423 -0.639 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.468 4.468 -2.388 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.029 4.887 -2.590 1.00 0.00 H new ATOM 522 N ASP A 39 -4.879 4.809 4.336 1.00 0.00 N ATOM 523 CA ASP A 39 -6.138 4.730 5.076 1.00 0.00 C ATOM 524 C ASP A 39 -6.865 3.471 4.653 1.00 0.00 C ATOM 525 O ASP A 39 -6.649 2.956 3.560 1.00 0.00 O ATOM 526 CB ASP A 39 -7.114 5.869 4.755 1.00 0.00 C ATOM 527 CG ASP A 39 -6.666 7.265 5.157 1.00 0.00 C ATOM 528 OD1 ASP A 39 -6.634 7.517 6.386 1.00 0.00 O ATOM 529 OD2 ASP A 39 -6.486 8.113 4.258 1.00 0.00 O ATOM 0 H ASP A 39 -4.827 5.596 3.689 1.00 0.00 H new ATOM 0 HA ASP A 39 -5.867 4.767 6.131 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -7.305 5.865 3.682 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.063 5.657 5.248 1.00 0.00 H new ATOM 534 N VAL A 40 -7.841 3.081 5.461 1.00 0.00 N ATOM 535 CA VAL A 40 -8.807 2.035 5.202 1.00 0.00 C ATOM 536 C VAL A 40 -9.373 2.071 3.769 1.00 0.00 C ATOM 537 O VAL A 40 -9.400 1.038 3.101 1.00 0.00 O ATOM 538 CB VAL A 40 -9.880 2.111 6.304 1.00 0.00 C ATOM 539 CG1 VAL A 40 -10.508 3.510 6.450 1.00 0.00 C ATOM 540 CG2 VAL A 40 -10.974 1.073 6.076 1.00 0.00 C ATOM 0 H VAL A 40 -7.984 3.518 6.372 1.00 0.00 H new ATOM 0 HA VAL A 40 -8.321 1.060 5.245 1.00 0.00 H new ATOM 0 HB VAL A 40 -9.361 1.895 7.238 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -11.255 3.492 7.243 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -9.731 4.233 6.699 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -10.982 3.796 5.511 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -11.718 1.149 6.869 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -11.451 1.252 5.112 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.536 0.075 6.084 1.00 0.00 H new ATOM 550 N VAL A 41 -9.798 3.240 3.268 1.00 0.00 N ATOM 551 CA VAL A 41 -10.434 3.358 1.958 1.00 0.00 C ATOM 552 C VAL A 41 -9.445 2.958 0.857 1.00 0.00 C ATOM 553 O VAL A 41 -9.848 2.416 -0.172 1.00 0.00 O ATOM 554 CB VAL A 41 -10.973 4.793 1.740 1.00 0.00 C ATOM 555 CG1 VAL A 41 -11.974 4.851 0.578 1.00 0.00 C ATOM 556 CG2 VAL A 41 -11.655 5.378 2.990 1.00 0.00 C ATOM 0 H VAL A 41 -9.708 4.127 3.763 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.285 2.678 1.914 1.00 0.00 H new ATOM 0 HB VAL A 41 -10.093 5.393 1.509 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -12.330 5.874 0.455 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.485 4.525 -0.340 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.818 4.196 0.792 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -12.011 6.385 2.773 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.498 4.748 3.273 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -10.939 5.416 3.811 1.00 0.00 H new ATOM 566 N GLY A 42 -8.150 3.177 1.072 1.00 0.00 N ATOM 567 CA GLY A 42 -7.119 2.803 0.132 1.00 0.00 C ATOM 568 C GLY A 42 -6.638 1.387 0.368 1.00 0.00 C ATOM 569 O GLY A 42 -6.428 0.663 -0.598 1.00 0.00 O ATOM 0 H GLY A 42 -7.792 3.625 1.916 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.502 2.893 -0.884 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.279 3.493 0.218 1.00 0.00 H new ATOM 573 N GLU A 43 -6.506 0.982 1.630 1.00 0.00 N ATOM 574 CA GLU A 43 -6.181 -0.366 2.063 1.00 0.00 C ATOM 575 C GLU A 43 -7.065 -1.368 1.334 1.00 0.00 C ATOM 576 O GLU A 43 -6.537 -2.234 0.646 1.00 0.00 O ATOM 577 CB GLU A 43 -6.308 -0.463 3.594 1.00 0.00 C ATOM 578 CG GLU A 43 -6.033 -1.862 4.169 1.00 0.00 C ATOM 579 CD GLU A 43 -7.310 -2.605 4.567 1.00 0.00 C ATOM 580 OE1 GLU A 43 -7.764 -2.432 5.726 1.00 0.00 O ATOM 581 OE2 GLU A 43 -7.848 -3.404 3.772 1.00 0.00 O ATOM 0 H GLU A 43 -6.630 1.622 2.414 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.148 -0.607 1.810 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.616 0.245 4.049 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.313 -0.157 3.883 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.491 -2.452 3.431 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.386 -1.770 5.041 1.00 0.00 H new ATOM 588 N GLN A 44 -8.390 -1.219 1.399 1.00 0.00 N ATOM 589 CA GLN A 44 -9.316 -2.205 0.864 1.00 0.00 C ATOM 590 C GLN A 44 -9.228 -2.299 -0.654 1.00 0.00 C ATOM 591 O GLN A 44 -9.583 -3.325 -1.232 1.00 0.00 O ATOM 592 CB GLN A 44 -10.750 -1.834 1.287 1.00 0.00 C ATOM 593 CG GLN A 44 -11.255 -0.501 0.701 1.00 0.00 C ATOM 594 CD GLN A 44 -12.702 -0.182 1.060 1.00 0.00 C ATOM 595 OE1 GLN A 44 -13.110 -0.188 2.219 1.00 0.00 O ATOM 596 NE2 GLN A 44 -13.525 0.128 0.076 1.00 0.00 N ATOM 0 H GLN A 44 -8.845 -0.411 1.824 1.00 0.00 H new ATOM 0 HA GLN A 44 -9.047 -3.181 1.267 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -11.426 -2.632 0.980 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -10.794 -1.780 2.375 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -10.615 0.307 1.056 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -11.158 -0.531 -0.384 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -13.189 0.134 -0.887 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -14.497 0.362 0.279 1.00 0.00 H new ATOM 605 N ALA A 45 -8.824 -1.204 -1.299 1.00 0.00 N ATOM 606 CA ALA A 45 -8.666 -1.137 -2.738 1.00 0.00 C ATOM 607 C ALA A 45 -7.345 -1.791 -3.147 1.00 0.00 C ATOM 608 O ALA A 45 -7.293 -2.581 -4.095 1.00 0.00 O ATOM 609 CB ALA A 45 -8.738 0.321 -3.203 1.00 0.00 C ATOM 0 H ALA A 45 -8.596 -0.331 -0.823 1.00 0.00 H new ATOM 0 HA ALA A 45 -9.476 -1.684 -3.221 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.618 0.364 -4.286 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -9.704 0.743 -2.928 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -7.942 0.894 -2.727 1.00 0.00 H new ATOM 615 N CYS A 46 -6.286 -1.458 -2.413 1.00 0.00 N ATOM 616 CA CYS A 46 -4.941 -1.963 -2.569 1.00 0.00 C ATOM 617 C CYS A 46 -4.938 -3.466 -2.328 1.00 0.00 C ATOM 618 O CYS A 46 -4.551 -4.179 -3.243 1.00 0.00 O ATOM 619 CB CYS A 46 -4.012 -1.193 -1.631 1.00 0.00 C ATOM 620 SG CYS A 46 -2.294 -1.743 -1.595 1.00 0.00 S ATOM 0 H CYS A 46 -6.358 -0.786 -1.649 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.571 -1.809 -3.583 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -4.030 -0.141 -1.916 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.415 -1.256 -0.620 1.00 0.00 H new ATOM 625 N GLN A 47 -5.420 -3.966 -1.179 1.00 0.00 N ATOM 626 CA GLN A 47 -5.515 -5.394 -0.876 1.00 0.00 C ATOM 627 C GLN A 47 -6.126 -6.209 -2.023 1.00 0.00 C ATOM 628 O GLN A 47 -5.776 -7.373 -2.203 1.00 0.00 O ATOM 629 CB GLN A 47 -6.312 -5.662 0.417 1.00 0.00 C ATOM 630 CG GLN A 47 -5.724 -5.226 1.775 1.00 0.00 C ATOM 631 CD GLN A 47 -4.377 -5.840 2.148 1.00 0.00 C ATOM 632 OE1 GLN A 47 -3.505 -5.939 1.309 1.00 0.00 O ATOM 633 NE2 GLN A 47 -4.127 -6.203 3.400 1.00 0.00 N ATOM 0 H GLN A 47 -5.760 -3.373 -0.422 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.485 -5.722 -0.735 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.282 -5.176 0.310 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.497 -6.735 0.470 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -5.618 -4.141 1.771 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -6.443 -5.473 2.556 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -4.855 -6.122 4.110 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -3.207 -6.563 3.653 1.00 0.00 H new ATOM 642 N MET A 48 -7.054 -5.635 -2.787 1.00 0.00 N ATOM 643 CA MET A 48 -7.704 -6.298 -3.916 1.00 0.00 C ATOM 644 C MET A 48 -6.840 -6.234 -5.181 1.00 0.00 C ATOM 645 O MET A 48 -6.825 -7.179 -5.969 1.00 0.00 O ATOM 646 CB MET A 48 -9.059 -5.624 -4.138 1.00 0.00 C ATOM 647 CG MET A 48 -10.014 -5.910 -2.978 1.00 0.00 C ATOM 648 SD MET A 48 -10.959 -7.456 -3.066 1.00 0.00 S ATOM 649 CE MET A 48 -12.407 -6.984 -2.089 1.00 0.00 C ATOM 0 H MET A 48 -7.381 -4.681 -2.636 1.00 0.00 H new ATOM 0 HA MET A 48 -7.842 -7.356 -3.692 1.00 0.00 H new ATOM 0 HB2 MET A 48 -8.920 -4.548 -4.242 1.00 0.00 H new ATOM 0 HB3 MET A 48 -9.497 -5.980 -5.070 1.00 0.00 H new ATOM 0 HG2 MET A 48 -9.436 -5.916 -2.054 1.00 0.00 H new ATOM 0 HG3 MET A 48 -10.720 -5.083 -2.906 1.00 0.00 H new ATOM 0 HE1 MET A 48 -13.101 -7.823 -2.038 1.00 0.00 H new ATOM 0 HE2 MET A 48 -12.093 -6.711 -1.082 1.00 0.00 H new ATOM 0 HE3 MET A 48 -12.901 -6.133 -2.558 1.00 0.00 H new ATOM 659 N SER A 49 -6.093 -5.147 -5.378 1.00 0.00 N ATOM 660 CA SER A 49 -5.133 -4.991 -6.465 1.00 0.00 C ATOM 661 C SER A 49 -3.832 -5.769 -6.180 1.00 0.00 C ATOM 662 O SER A 49 -3.041 -6.012 -7.098 1.00 0.00 O ATOM 663 CB SER A 49 -4.877 -3.482 -6.652 1.00 0.00 C ATOM 664 OG SER A 49 -4.448 -3.159 -7.964 1.00 0.00 O ATOM 0 H SER A 49 -6.142 -4.331 -4.768 1.00 0.00 H new ATOM 0 HA SER A 49 -5.534 -5.410 -7.388 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.791 -2.932 -6.427 1.00 0.00 H new ATOM 0 HB3 SER A 49 -4.123 -3.154 -5.936 1.00 0.00 H new ATOM 0 HG SER A 49 -4.301 -2.192 -8.031 1.00 0.00 H new ATOM 670 N ALA A 50 -3.587 -6.143 -4.919 1.00 0.00 N ATOM 671 CA ALA A 50 -2.285 -6.581 -4.442 1.00 0.00 C ATOM 672 C ALA A 50 -2.127 -8.084 -4.630 1.00 0.00 C ATOM 673 O ALA A 50 -2.741 -8.862 -3.899 1.00 0.00 O ATOM 674 CB ALA A 50 -2.076 -6.134 -2.983 1.00 0.00 C ATOM 0 H ALA A 50 -4.305 -6.147 -4.195 1.00 0.00 H new ATOM 0 HA ALA A 50 -1.501 -6.109 -5.034 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.098 -6.468 -2.637 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.130 -5.047 -2.924 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -2.852 -6.571 -2.354 1.00 0.00 H new ATOM 680 N GLN A 51 -1.317 -8.495 -5.612 1.00 0.00 N ATOM 681 CA GLN A 51 -1.254 -9.868 -6.093 1.00 0.00 C ATOM 682 C GLN A 51 0.144 -10.440 -5.884 1.00 0.00 C ATOM 683 O GLN A 51 0.980 -10.468 -6.794 1.00 0.00 O ATOM 684 CB GLN A 51 -1.723 -9.946 -7.553 1.00 0.00 C ATOM 685 CG GLN A 51 -3.223 -9.658 -7.674 1.00 0.00 C ATOM 686 CD GLN A 51 -3.746 -9.723 -9.109 1.00 0.00 C ATOM 687 OE1 GLN A 51 -3.072 -10.151 -10.044 1.00 0.00 O ATOM 688 NE2 GLN A 51 -4.970 -9.283 -9.331 1.00 0.00 N ATOM 0 H GLN A 51 -0.678 -7.867 -6.099 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.936 -10.489 -5.512 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.164 -9.230 -8.155 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -1.508 -10.937 -7.954 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -3.772 -10.375 -7.063 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -3.428 -8.668 -7.266 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -5.532 -8.927 -8.558 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -5.354 -9.299 -10.276 1.00 0.00 H new