USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 315 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 180:sc= 0 USER MOD Set 1.2: A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 16 GLN : amide:sc= -0.261 K(o=-0.26,f=-1.3!) USER MOD Single : A 19 ASN : amide:sc= -1.12 X(o=-1.1,f=-0.73) USER MOD Single : A 20 GLN : amide:sc= -0.487 X(o=-0.49,f=-0.0051) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0787 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS :FLIP no HD1:sc= -2.04 F(o=-4.7!,f=-2) USER MOD Single : A 39 HIS : no HE2:sc= -10! C(o=-10!,f=-12!) USER MOD Single : A 42 GLN : amide:sc= -0.138 X(o=-0.14,f=0) USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -15.292 -15.739 -2.311 1.00 0.00 N ATOM 2 CA GLU A 1 -14.598 -16.123 -3.572 1.00 0.00 C ATOM 3 C GLU A 1 -13.394 -15.204 -3.792 1.00 0.00 C ATOM 4 O GLU A 1 -13.540 -14.085 -4.242 1.00 0.00 O ATOM 5 CB GLU A 1 -15.566 -15.984 -4.749 1.00 0.00 C ATOM 6 CG GLU A 1 -16.429 -17.244 -4.856 1.00 0.00 C ATOM 7 CD GLU A 1 -17.904 -16.846 -4.949 1.00 0.00 C ATOM 8 OE1 GLU A 1 -18.401 -16.266 -3.999 1.00 0.00 O ATOM 9 OE2 GLU A 1 -18.510 -17.131 -5.969 1.00 0.00 O ATOM 0 H1 GLU A 1 -16.110 -16.363 -2.161 1.00 0.00 H new ATOM 0 H2 GLU A 1 -14.634 -15.832 -1.511 1.00 0.00 H new ATOM 0 H3 GLU A 1 -15.617 -14.753 -2.380 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.259 -17.156 -3.500 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -16.199 -15.108 -4.610 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.010 -15.832 -5.674 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -16.141 -17.821 -5.735 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.268 -17.883 -3.988 1.00 0.00 H new ATOM 18 N PRO A 2 -12.238 -15.714 -3.463 1.00 0.00 N ATOM 19 CA PRO A 2 -11.017 -14.898 -3.642 1.00 0.00 C ATOM 20 C PRO A 2 -10.799 -14.596 -5.126 1.00 0.00 C ATOM 21 O PRO A 2 -11.064 -15.417 -5.982 1.00 0.00 O ATOM 22 CB PRO A 2 -9.866 -15.752 -3.096 1.00 0.00 C ATOM 23 CG PRO A 2 -10.468 -17.085 -2.600 1.00 0.00 C ATOM 24 CD PRO A 2 -11.981 -17.034 -2.850 1.00 0.00 C ATOM 0 HA PRO A 2 -11.088 -13.941 -3.124 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.122 -15.933 -3.872 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -9.358 -15.235 -2.282 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.021 -17.927 -3.129 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.260 -17.228 -1.540 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -12.297 -17.841 -3.511 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -12.536 -17.149 -1.919 1.00 0.00 H new ATOM 32 N VAL A 3 -10.318 -13.423 -5.439 1.00 0.00 N ATOM 33 CA VAL A 3 -10.085 -13.070 -6.868 1.00 0.00 C ATOM 34 C VAL A 3 -9.078 -11.921 -6.954 1.00 0.00 C ATOM 35 O VAL A 3 -8.065 -12.017 -7.620 1.00 0.00 O ATOM 36 CB VAL A 3 -11.405 -12.639 -7.510 1.00 0.00 C ATOM 37 CG1 VAL A 3 -11.152 -12.207 -8.955 1.00 0.00 C ATOM 38 CG2 VAL A 3 -12.387 -13.812 -7.494 1.00 0.00 C ATOM 0 H VAL A 3 -10.077 -12.695 -4.767 1.00 0.00 H new ATOM 0 HA VAL A 3 -9.691 -13.939 -7.395 1.00 0.00 H new ATOM 0 HB VAL A 3 -11.826 -11.805 -6.949 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -12.092 -11.900 -9.413 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.452 -11.371 -8.968 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.731 -13.041 -9.516 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.328 -13.505 -7.951 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -11.966 -14.647 -8.055 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -12.568 -14.121 -6.465 1.00 0.00 H new ATOM 48 N ASP A 4 -9.349 -10.831 -6.289 1.00 0.00 N ATOM 49 CA ASP A 4 -8.410 -9.675 -6.335 1.00 0.00 C ATOM 50 C ASP A 4 -7.536 -9.673 -5.084 1.00 0.00 C ATOM 51 O ASP A 4 -8.012 -9.880 -3.986 1.00 0.00 O ATOM 52 CB ASP A 4 -9.206 -8.372 -6.404 1.00 0.00 C ATOM 53 CG ASP A 4 -10.102 -8.388 -7.645 1.00 0.00 C ATOM 54 OD1 ASP A 4 -9.615 -8.038 -8.708 1.00 0.00 O ATOM 55 OD2 ASP A 4 -11.260 -8.749 -7.510 1.00 0.00 O ATOM 0 H ASP A 4 -10.181 -10.691 -5.715 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.776 -9.760 -7.218 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.812 -8.256 -5.506 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.527 -7.520 -6.443 1.00 0.00 H new ATOM 60 N PRO A 5 -6.275 -9.439 -5.308 1.00 0.00 N ATOM 61 CA PRO A 5 -5.329 -9.413 -4.177 1.00 0.00 C ATOM 62 C PRO A 5 -5.952 -8.697 -2.973 1.00 0.00 C ATOM 63 O PRO A 5 -6.137 -9.281 -1.924 1.00 0.00 O ATOM 64 CB PRO A 5 -4.105 -8.643 -4.686 1.00 0.00 C ATOM 65 CG PRO A 5 -4.376 -8.244 -6.151 1.00 0.00 C ATOM 66 CD PRO A 5 -5.769 -8.763 -6.521 1.00 0.00 C ATOM 0 HA PRO A 5 -5.066 -10.418 -3.846 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.929 -7.758 -4.075 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.209 -9.260 -4.617 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.327 -7.161 -6.269 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.620 -8.671 -6.810 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.426 -7.945 -6.817 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.719 -9.453 -7.363 1.00 0.00 H new ATOM 74 N CYS A 6 -6.273 -7.439 -3.110 1.00 0.00 N ATOM 75 CA CYS A 6 -6.877 -6.698 -1.965 1.00 0.00 C ATOM 76 C CYS A 6 -8.256 -6.165 -2.359 1.00 0.00 C ATOM 77 O CYS A 6 -8.716 -5.169 -1.837 1.00 0.00 O ATOM 78 CB CYS A 6 -5.970 -5.529 -1.581 1.00 0.00 C ATOM 79 SG CYS A 6 -4.596 -6.137 -0.571 1.00 0.00 S ATOM 0 H CYS A 6 -6.144 -6.894 -3.962 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.983 -7.374 -1.116 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.588 -5.041 -2.478 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.538 -4.780 -1.029 1.00 0.00 H new ATOM 84 N PHE A 7 -8.922 -6.817 -3.272 1.00 0.00 N ATOM 85 CA PHE A 7 -10.273 -6.343 -3.691 1.00 0.00 C ATOM 86 C PHE A 7 -10.192 -4.872 -4.109 1.00 0.00 C ATOM 87 O PHE A 7 -10.106 -3.986 -3.282 1.00 0.00 O ATOM 88 CB PHE A 7 -11.252 -6.486 -2.524 1.00 0.00 C ATOM 89 CG PHE A 7 -12.661 -6.280 -3.023 1.00 0.00 C ATOM 90 CD1 PHE A 7 -13.361 -7.346 -3.605 1.00 0.00 C ATOM 91 CD2 PHE A 7 -13.270 -5.025 -2.906 1.00 0.00 C ATOM 92 CE1 PHE A 7 -14.668 -7.154 -4.068 1.00 0.00 C ATOM 93 CE2 PHE A 7 -14.577 -4.834 -3.369 1.00 0.00 C ATOM 94 CZ PHE A 7 -15.276 -5.899 -3.950 1.00 0.00 C ATOM 0 H PHE A 7 -8.590 -7.657 -3.746 1.00 0.00 H new ATOM 0 HA PHE A 7 -10.621 -6.943 -4.532 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -11.155 -7.473 -2.073 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -11.019 -5.757 -1.748 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -12.892 -8.315 -3.696 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -12.731 -4.203 -2.458 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -15.208 -7.975 -4.517 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -15.046 -3.865 -3.278 1.00 0.00 H new ATOM 0 HZ PHE A 7 -16.285 -5.752 -4.307 1.00 0.00 H new ATOM 104 N ARG A 8 -10.224 -4.606 -5.386 1.00 0.00 N ATOM 105 CA ARG A 8 -10.152 -3.193 -5.851 1.00 0.00 C ATOM 106 C ARG A 8 -8.987 -2.485 -5.158 1.00 0.00 C ATOM 107 O ARG A 8 -9.178 -1.574 -4.376 1.00 0.00 O ATOM 108 CB ARG A 8 -11.460 -2.477 -5.506 1.00 0.00 C ATOM 109 CG ARG A 8 -12.533 -2.854 -6.530 1.00 0.00 C ATOM 110 CD ARG A 8 -12.763 -1.680 -7.482 1.00 0.00 C ATOM 111 NE ARG A 8 -13.638 -2.117 -8.607 1.00 0.00 N ATOM 112 CZ ARG A 8 -14.204 -1.230 -9.380 1.00 0.00 C ATOM 113 NH1 ARG A 8 -14.072 0.043 -9.127 1.00 0.00 N ATOM 114 NH2 ARG A 8 -14.904 -1.618 -10.412 1.00 0.00 N ATOM 0 H ARG A 8 -10.297 -5.305 -6.126 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.998 -3.173 -6.930 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -11.785 -2.754 -4.503 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -11.307 -1.398 -5.504 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -12.222 -3.735 -7.091 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -13.462 -3.111 -6.021 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -13.226 -0.850 -6.948 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.810 -1.318 -7.868 1.00 0.00 H new ATOM 0 HE ARG A 8 -13.795 -3.111 -8.773 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -13.525 0.349 -8.322 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.516 0.732 -9.734 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -15.008 -2.613 -10.613 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -15.347 -0.926 -11.017 1.00 0.00 H new ATOM 128 N ALA A 9 -7.781 -2.897 -5.435 1.00 0.00 N ATOM 129 CA ALA A 9 -6.605 -2.246 -4.792 1.00 0.00 C ATOM 130 C ALA A 9 -5.350 -3.073 -5.072 1.00 0.00 C ATOM 131 O ALA A 9 -5.209 -4.185 -4.602 1.00 0.00 O ATOM 132 CB ALA A 9 -6.833 -2.157 -3.281 1.00 0.00 C ATOM 0 H ALA A 9 -7.559 -3.656 -6.079 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.477 -1.243 -5.198 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.973 -1.681 -2.811 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.728 -1.567 -3.082 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.961 -3.159 -2.873 1.00 0.00 H new ATOM 138 N ASN A 10 -4.436 -2.540 -5.836 1.00 0.00 N ATOM 139 CA ASN A 10 -3.190 -3.294 -6.149 1.00 0.00 C ATOM 140 C ASN A 10 -2.164 -3.072 -5.035 1.00 0.00 C ATOM 141 O ASN A 10 -1.309 -2.214 -5.128 1.00 0.00 O ATOM 142 CB ASN A 10 -2.615 -2.796 -7.476 1.00 0.00 C ATOM 143 CG ASN A 10 -3.106 -3.694 -8.614 1.00 0.00 C ATOM 144 OD1 ASN A 10 -4.251 -4.098 -8.633 1.00 0.00 O ATOM 145 ND2 ASN A 10 -2.281 -4.025 -9.571 1.00 0.00 N ATOM 0 H ASN A 10 -4.499 -1.613 -6.257 1.00 0.00 H new ATOM 0 HA ASN A 10 -3.418 -4.357 -6.226 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -2.922 -1.765 -7.654 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.526 -2.802 -7.438 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.599 -4.623 -10.334 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.319 -3.686 -9.555 1.00 0.00 H new ATOM 152 N CYS A 11 -2.242 -3.839 -3.982 1.00 0.00 N ATOM 153 CA CYS A 11 -1.271 -3.667 -2.866 1.00 0.00 C ATOM 154 C CYS A 11 -0.074 -4.597 -3.077 1.00 0.00 C ATOM 155 O CYS A 11 0.124 -5.138 -4.148 1.00 0.00 O ATOM 156 CB CYS A 11 -1.951 -4.012 -1.542 1.00 0.00 C ATOM 157 SG CYS A 11 -3.617 -3.300 -1.513 1.00 0.00 S ATOM 0 H CYS A 11 -2.935 -4.575 -3.847 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.928 -2.633 -2.843 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.004 -5.094 -1.420 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.365 -3.626 -0.708 1.00 0.00 H new ATOM 162 N GLU A 12 0.730 -4.785 -2.064 1.00 0.00 N ATOM 163 CA GLU A 12 1.916 -5.677 -2.206 1.00 0.00 C ATOM 164 C GLU A 12 1.656 -7.003 -1.485 1.00 0.00 C ATOM 165 O GLU A 12 1.172 -7.952 -2.070 1.00 0.00 O ATOM 166 CB GLU A 12 3.142 -4.994 -1.596 1.00 0.00 C ATOM 167 CG GLU A 12 4.305 -5.985 -1.537 1.00 0.00 C ATOM 168 CD GLU A 12 5.433 -5.504 -2.451 1.00 0.00 C ATOM 169 OE1 GLU A 12 5.602 -4.302 -2.569 1.00 0.00 O ATOM 170 OE2 GLU A 12 6.109 -6.347 -3.017 1.00 0.00 O ATOM 0 H GLU A 12 0.616 -4.359 -1.144 1.00 0.00 H new ATOM 0 HA GLU A 12 2.096 -5.873 -3.263 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.421 -4.125 -2.192 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.909 -4.632 -0.595 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.667 -6.077 -0.513 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.969 -6.975 -1.846 1.00 0.00 H new ATOM 177 N TYR A 13 1.976 -7.079 -0.221 1.00 0.00 N ATOM 178 CA TYR A 13 1.745 -8.348 0.531 1.00 0.00 C ATOM 179 C TYR A 13 0.598 -8.150 1.527 1.00 0.00 C ATOM 180 O TYR A 13 -0.190 -9.042 1.770 1.00 0.00 O ATOM 181 CB TYR A 13 3.035 -8.757 1.265 1.00 0.00 C ATOM 182 CG TYR A 13 3.118 -8.086 2.622 1.00 0.00 C ATOM 183 CD1 TYR A 13 3.263 -6.695 2.713 1.00 0.00 C ATOM 184 CD2 TYR A 13 3.056 -8.859 3.788 1.00 0.00 C ATOM 185 CE1 TYR A 13 3.344 -6.080 3.968 1.00 0.00 C ATOM 186 CE2 TYR A 13 3.138 -8.243 5.043 1.00 0.00 C ATOM 187 CZ TYR A 13 3.281 -6.854 5.132 1.00 0.00 C ATOM 188 OH TYR A 13 3.361 -6.247 6.369 1.00 0.00 O ATOM 0 H TYR A 13 2.386 -6.320 0.323 1.00 0.00 H new ATOM 0 HA TYR A 13 1.473 -9.143 -0.163 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.061 -9.840 1.387 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.903 -8.483 0.665 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.312 -6.097 1.815 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.945 -9.931 3.719 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.455 -5.008 4.038 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.091 -8.840 5.942 1.00 0.00 H new ATOM 0 HH TYR A 13 3.300 -6.927 7.072 1.00 0.00 H new ATOM 198 N GLN A 14 0.496 -6.980 2.094 1.00 0.00 N ATOM 199 CA GLN A 14 -0.601 -6.710 3.063 1.00 0.00 C ATOM 200 C GLN A 14 -1.339 -5.447 2.624 1.00 0.00 C ATOM 201 O GLN A 14 -0.916 -4.765 1.713 1.00 0.00 O ATOM 202 CB GLN A 14 -0.016 -6.502 4.462 1.00 0.00 C ATOM 203 CG GLN A 14 -0.953 -7.115 5.505 1.00 0.00 C ATOM 204 CD GLN A 14 -1.210 -6.101 6.621 1.00 0.00 C ATOM 205 OE1 GLN A 14 -0.335 -5.819 7.415 1.00 0.00 O ATOM 206 NE2 GLN A 14 -2.383 -5.537 6.715 1.00 0.00 N ATOM 0 H GLN A 14 1.128 -6.197 1.927 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.289 -7.555 3.089 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.969 -6.963 4.528 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.116 -5.438 4.658 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.895 -7.404 5.038 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.511 -8.022 5.918 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.118 -5.774 6.048 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.565 -4.859 7.455 1.00 0.00 H new ATOM 215 N CYS A 15 -2.434 -5.124 3.253 1.00 0.00 N ATOM 216 CA CYS A 15 -3.168 -3.898 2.839 1.00 0.00 C ATOM 217 C CYS A 15 -4.412 -3.698 3.705 1.00 0.00 C ATOM 218 O CYS A 15 -5.149 -4.623 3.981 1.00 0.00 O ATOM 219 CB CYS A 15 -3.597 -4.037 1.375 1.00 0.00 C ATOM 220 SG CYS A 15 -4.895 -5.292 1.240 1.00 0.00 S ATOM 0 H CYS A 15 -2.847 -5.647 4.025 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.509 -3.038 2.961 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.961 -3.081 1.000 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.742 -4.316 0.760 1.00 0.00 H new ATOM 225 N GLN A 16 -4.661 -2.484 4.109 1.00 0.00 N ATOM 226 CA GLN A 16 -5.869 -2.196 4.931 1.00 0.00 C ATOM 227 C GLN A 16 -6.821 -1.333 4.101 1.00 0.00 C ATOM 228 O GLN A 16 -6.960 -0.152 4.341 1.00 0.00 O ATOM 229 CB GLN A 16 -5.467 -1.441 6.200 1.00 0.00 C ATOM 230 CG GLN A 16 -4.734 -2.392 7.148 1.00 0.00 C ATOM 231 CD GLN A 16 -5.359 -2.306 8.542 1.00 0.00 C ATOM 232 OE1 GLN A 16 -6.550 -2.104 8.675 1.00 0.00 O ATOM 233 NE2 GLN A 16 -4.600 -2.451 9.594 1.00 0.00 N ATOM 0 H GLN A 16 -4.076 -1.674 3.904 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.356 -3.128 5.217 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.825 -0.597 5.946 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -6.352 -1.033 6.689 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.794 -3.414 6.773 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.677 -2.132 7.195 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.600 -2.621 9.482 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.006 -2.395 10.528 1.00 0.00 H new ATOM 242 N PRO A 17 -7.429 -1.959 3.129 1.00 0.00 N ATOM 243 CA PRO A 17 -8.354 -1.211 2.249 1.00 0.00 C ATOM 244 C PRO A 17 -9.444 -0.509 3.062 1.00 0.00 C ATOM 245 O PRO A 17 -10.412 -1.116 3.469 1.00 0.00 O ATOM 246 CB PRO A 17 -8.982 -2.260 1.324 1.00 0.00 C ATOM 247 CG PRO A 17 -8.420 -3.638 1.729 1.00 0.00 C ATOM 248 CD PRO A 17 -7.420 -3.414 2.870 1.00 0.00 C ATOM 0 HA PRO A 17 -7.827 -0.435 1.694 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -10.068 -2.248 1.414 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.746 -2.042 0.282 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -9.224 -4.300 2.049 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.932 -4.117 0.880 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -7.710 -3.972 3.760 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.424 -3.756 2.590 1.00 0.00 H new ATOM 256 N LEU A 18 -9.308 0.772 3.274 1.00 0.00 N ATOM 257 CA LEU A 18 -10.349 1.521 4.032 1.00 0.00 C ATOM 258 C LEU A 18 -9.792 2.867 4.481 1.00 0.00 C ATOM 259 O LEU A 18 -9.243 3.004 5.557 1.00 0.00 O ATOM 260 CB LEU A 18 -10.796 0.724 5.255 1.00 0.00 C ATOM 261 CG LEU A 18 -9.575 0.142 5.968 1.00 0.00 C ATOM 262 CD1 LEU A 18 -9.464 0.753 7.366 1.00 0.00 C ATOM 263 CD2 LEU A 18 -9.730 -1.376 6.087 1.00 0.00 C ATOM 0 H LEU A 18 -8.519 1.333 2.954 1.00 0.00 H new ATOM 0 HA LEU A 18 -11.207 1.679 3.379 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -11.354 1.367 5.936 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.468 -0.079 4.952 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.676 0.372 5.397 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.594 0.339 7.876 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -9.356 1.834 7.283 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.363 0.521 7.937 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.860 -1.792 6.595 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.629 -1.606 6.659 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.812 -1.813 5.092 1.00 0.00 H new ATOM 275 N ASN A 19 -9.943 3.863 3.662 1.00 0.00 N ATOM 276 CA ASN A 19 -9.441 5.219 4.021 1.00 0.00 C ATOM 277 C ASN A 19 -10.541 6.246 3.746 1.00 0.00 C ATOM 278 O ASN A 19 -10.489 6.976 2.776 1.00 0.00 O ATOM 279 CB ASN A 19 -8.208 5.549 3.177 1.00 0.00 C ATOM 280 CG ASN A 19 -7.883 7.039 3.306 1.00 0.00 C ATOM 281 OD1 ASN A 19 -7.413 7.483 4.335 1.00 0.00 O ATOM 282 ND2 ASN A 19 -8.119 7.834 2.299 1.00 0.00 N ATOM 0 H ASN A 19 -10.396 3.799 2.750 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.169 5.244 5.076 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.358 4.951 3.507 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.391 5.295 2.133 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.909 8.829 2.375 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.513 7.460 1.436 1.00 0.00 H new ATOM 289 N GLN A 20 -11.538 6.301 4.591 1.00 0.00 N ATOM 290 CA GLN A 20 -12.653 7.271 4.385 1.00 0.00 C ATOM 291 C GLN A 20 -13.628 6.713 3.345 1.00 0.00 C ATOM 292 O GLN A 20 -14.718 6.283 3.669 1.00 0.00 O ATOM 293 CB GLN A 20 -12.096 8.613 3.902 1.00 0.00 C ATOM 294 CG GLN A 20 -13.137 9.710 4.133 1.00 0.00 C ATOM 295 CD GLN A 20 -12.529 11.072 3.791 1.00 0.00 C ATOM 296 OE1 GLN A 20 -13.154 11.883 3.138 1.00 0.00 O ATOM 297 NE2 GLN A 20 -11.326 11.358 4.208 1.00 0.00 N ATOM 0 H GLN A 20 -11.627 5.712 5.419 1.00 0.00 H new ATOM 0 HA GLN A 20 -13.176 7.423 5.329 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -11.177 8.851 4.437 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -11.843 8.554 2.843 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -14.016 9.527 3.515 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -13.469 9.698 5.171 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -10.801 10.677 4.756 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -10.911 12.263 3.985 1.00 0.00 H new ATOM 306 N THR A 21 -13.246 6.710 2.096 1.00 0.00 N ATOM 307 CA THR A 21 -14.151 6.174 1.040 1.00 0.00 C ATOM 308 C THR A 21 -13.318 5.444 -0.015 1.00 0.00 C ATOM 309 O THR A 21 -13.624 5.473 -1.191 1.00 0.00 O ATOM 310 CB THR A 21 -14.910 7.328 0.380 1.00 0.00 C ATOM 311 OG1 THR A 21 -14.151 8.523 0.502 1.00 0.00 O ATOM 312 CG2 THR A 21 -16.265 7.509 1.065 1.00 0.00 C ATOM 0 H THR A 21 -12.346 7.056 1.762 1.00 0.00 H new ATOM 0 HA THR A 21 -14.864 5.482 1.488 1.00 0.00 H new ATOM 0 HB THR A 21 -15.067 7.103 -0.675 1.00 0.00 H new ATOM 0 HG1 THR A 21 -14.635 9.263 0.078 1.00 0.00 H new ATOM 0 HG21 THR A 21 -16.804 8.331 0.594 1.00 0.00 H new ATOM 0 HG22 THR A 21 -16.846 6.592 0.970 1.00 0.00 H new ATOM 0 HG23 THR A 21 -16.112 7.733 2.121 1.00 0.00 H new ATOM 320 N SER A 22 -12.265 4.792 0.395 1.00 0.00 N ATOM 321 CA SER A 22 -11.411 4.064 -0.584 1.00 0.00 C ATOM 322 C SER A 22 -10.634 2.960 0.136 1.00 0.00 C ATOM 323 O SER A 22 -11.114 2.364 1.079 1.00 0.00 O ATOM 324 CB SER A 22 -10.432 5.046 -1.230 1.00 0.00 C ATOM 325 OG SER A 22 -9.987 4.517 -2.472 1.00 0.00 O ATOM 0 H SER A 22 -11.959 4.732 1.366 1.00 0.00 H new ATOM 0 HA SER A 22 -12.039 3.617 -1.355 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.916 6.011 -1.385 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.582 5.218 -0.569 1.00 0.00 H new ATOM 0 HG SER A 22 -9.360 5.145 -2.889 1.00 0.00 H new ATOM 331 N TYR A 23 -9.436 2.681 -0.301 1.00 0.00 N ATOM 332 CA TYR A 23 -8.630 1.622 0.350 1.00 0.00 C ATOM 333 C TYR A 23 -7.339 2.232 0.885 1.00 0.00 C ATOM 334 O TYR A 23 -7.263 3.413 1.152 1.00 0.00 O ATOM 335 CB TYR A 23 -8.308 0.531 -0.674 1.00 0.00 C ATOM 336 CG TYR A 23 -7.487 1.123 -1.795 1.00 0.00 C ATOM 337 CD1 TYR A 23 -8.121 1.805 -2.841 1.00 0.00 C ATOM 338 CD2 TYR A 23 -6.093 0.992 -1.788 1.00 0.00 C ATOM 339 CE1 TYR A 23 -7.361 2.356 -3.879 1.00 0.00 C ATOM 340 CE2 TYR A 23 -5.333 1.544 -2.827 1.00 0.00 C ATOM 341 CZ TYR A 23 -5.968 2.226 -3.873 1.00 0.00 C ATOM 342 OH TYR A 23 -5.218 2.771 -4.895 1.00 0.00 O ATOM 0 H TYR A 23 -8.982 3.147 -1.087 1.00 0.00 H new ATOM 0 HA TYR A 23 -9.190 1.184 1.176 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.760 -0.281 -0.197 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -9.230 0.104 -1.069 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -9.196 1.906 -2.847 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.604 0.466 -0.982 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.850 2.882 -4.685 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -4.258 1.444 -2.822 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.268 2.591 -4.736 1.00 0.00 H new ATOM 352 N LEU A 24 -6.329 1.430 1.052 1.00 0.00 N ATOM 353 CA LEU A 24 -5.039 1.947 1.584 1.00 0.00 C ATOM 354 C LEU A 24 -4.162 0.762 2.002 1.00 0.00 C ATOM 355 O LEU A 24 -4.420 0.116 2.997 1.00 0.00 O ATOM 356 CB LEU A 24 -5.324 2.832 2.800 1.00 0.00 C ATOM 357 CG LEU A 24 -4.035 3.054 3.595 1.00 0.00 C ATOM 358 CD1 LEU A 24 -3.900 4.537 3.944 1.00 0.00 C ATOM 359 CD2 LEU A 24 -4.084 2.230 4.884 1.00 0.00 C ATOM 0 H LEU A 24 -6.340 0.432 0.842 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.522 2.530 0.821 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.732 3.790 2.476 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.077 2.363 3.434 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.180 2.742 2.995 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.982 4.695 4.510 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.867 5.125 3.027 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.755 4.849 4.544 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.167 2.387 5.451 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.939 2.542 5.483 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.181 1.173 4.637 1.00 0.00 H new ATOM 371 N CYS A 25 -3.136 0.465 1.251 1.00 0.00 N ATOM 372 CA CYS A 25 -2.262 -0.690 1.616 1.00 0.00 C ATOM 373 C CYS A 25 -0.927 -0.183 2.166 1.00 0.00 C ATOM 374 O CYS A 25 -0.688 1.006 2.253 1.00 0.00 O ATOM 375 CB CYS A 25 -1.995 -1.564 0.383 1.00 0.00 C ATOM 376 SG CYS A 25 -3.366 -1.428 -0.795 1.00 0.00 S ATOM 0 H CYS A 25 -2.865 0.968 0.406 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.772 -1.281 2.377 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.065 -1.256 -0.094 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.869 -2.603 0.686 1.00 0.00 H new ATOM 381 N VAL A 26 -0.057 -1.082 2.542 1.00 0.00 N ATOM 382 CA VAL A 26 1.268 -0.665 3.091 1.00 0.00 C ATOM 383 C VAL A 26 2.381 -1.079 2.120 1.00 0.00 C ATOM 384 O VAL A 26 2.170 -1.178 0.927 1.00 0.00 O ATOM 385 CB VAL A 26 1.495 -1.344 4.446 1.00 0.00 C ATOM 386 CG1 VAL A 26 2.369 -0.449 5.324 1.00 0.00 C ATOM 387 CG2 VAL A 26 0.150 -1.575 5.140 1.00 0.00 C ATOM 0 H VAL A 26 -0.206 -2.090 2.493 1.00 0.00 H new ATOM 0 HA VAL A 26 1.283 0.417 3.218 1.00 0.00 H new ATOM 0 HB VAL A 26 1.991 -2.302 4.289 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.531 -0.931 6.288 1.00 0.00 H new ATOM 0 HG12 VAL A 26 3.329 -0.285 4.835 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.871 0.509 5.477 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.316 -2.058 6.103 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.349 -0.618 5.295 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.476 -2.214 4.517 1.00 0.00 H new ATOM 397 N CYS A 27 3.563 -1.322 2.623 1.00 0.00 N ATOM 398 CA CYS A 27 4.688 -1.730 1.734 1.00 0.00 C ATOM 399 C CYS A 27 4.764 -3.261 1.685 1.00 0.00 C ATOM 400 O CYS A 27 3.760 -3.943 1.642 1.00 0.00 O ATOM 401 CB CYS A 27 6.004 -1.181 2.298 1.00 0.00 C ATOM 402 SG CYS A 27 5.856 0.594 2.608 1.00 0.00 S ATOM 0 H CYS A 27 3.797 -1.255 3.614 1.00 0.00 H new ATOM 0 HA CYS A 27 4.523 -1.336 0.731 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.256 -1.700 3.223 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.816 -1.369 1.595 1.00 0.00 H new ATOM 407 N ALA A 28 5.952 -3.806 1.705 1.00 0.00 N ATOM 408 CA ALA A 28 6.111 -5.286 1.675 1.00 0.00 C ATOM 409 C ALA A 28 6.943 -5.701 2.889 1.00 0.00 C ATOM 410 O ALA A 28 6.794 -5.155 3.964 1.00 0.00 O ATOM 411 CB ALA A 28 6.832 -5.688 0.387 1.00 0.00 C ATOM 0 H ALA A 28 6.826 -3.282 1.741 1.00 0.00 H new ATOM 0 HA ALA A 28 5.139 -5.778 1.705 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.951 -6.771 0.360 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.246 -5.366 -0.474 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.813 -5.214 0.356 1.00 0.00 H new ATOM 417 N GLU A 29 7.833 -6.640 2.732 1.00 0.00 N ATOM 418 CA GLU A 29 8.680 -7.048 3.884 1.00 0.00 C ATOM 419 C GLU A 29 9.406 -5.807 4.400 1.00 0.00 C ATOM 420 O GLU A 29 9.872 -5.760 5.521 1.00 0.00 O ATOM 421 CB GLU A 29 9.705 -8.087 3.424 1.00 0.00 C ATOM 422 CG GLU A 29 9.155 -9.493 3.667 1.00 0.00 C ATOM 423 CD GLU A 29 9.938 -10.499 2.821 1.00 0.00 C ATOM 424 OE1 GLU A 29 10.928 -10.101 2.229 1.00 0.00 O ATOM 425 OE2 GLU A 29 9.534 -11.650 2.779 1.00 0.00 O ATOM 0 H GLU A 29 8.009 -7.140 1.860 1.00 0.00 H new ATOM 0 HA GLU A 29 8.065 -7.484 4.672 1.00 0.00 H new ATOM 0 HB2 GLU A 29 9.927 -7.950 2.366 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.641 -7.953 3.966 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.235 -9.749 4.723 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.097 -9.531 3.410 1.00 0.00 H new ATOM 432 N GLY A 30 9.496 -4.800 3.575 1.00 0.00 N ATOM 433 CA GLY A 30 10.178 -3.544 3.982 1.00 0.00 C ATOM 434 C GLY A 30 9.873 -2.466 2.940 1.00 0.00 C ATOM 435 O GLY A 30 8.783 -1.933 2.886 1.00 0.00 O ATOM 0 H GLY A 30 9.121 -4.796 2.626 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.833 -3.228 4.966 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.254 -3.704 4.057 1.00 0.00 H new ATOM 439 N PHE A 31 10.821 -2.152 2.101 1.00 0.00 N ATOM 440 CA PHE A 31 10.580 -1.126 1.054 1.00 0.00 C ATOM 441 C PHE A 31 10.231 0.214 1.703 1.00 0.00 C ATOM 442 O PHE A 31 9.457 0.287 2.636 1.00 0.00 O ATOM 443 CB PHE A 31 9.424 -1.580 0.159 1.00 0.00 C ATOM 444 CG PHE A 31 9.826 -2.828 -0.593 1.00 0.00 C ATOM 445 CD1 PHE A 31 9.992 -4.037 0.093 1.00 0.00 C ATOM 446 CD2 PHE A 31 10.030 -2.776 -1.978 1.00 0.00 C ATOM 447 CE1 PHE A 31 10.363 -5.194 -0.606 1.00 0.00 C ATOM 448 CE2 PHE A 31 10.401 -3.933 -2.675 1.00 0.00 C ATOM 449 CZ PHE A 31 10.568 -5.141 -1.989 1.00 0.00 C ATOM 0 H PHE A 31 11.754 -2.564 2.097 1.00 0.00 H new ATOM 0 HA PHE A 31 11.483 -1.004 0.455 1.00 0.00 H new ATOM 0 HB2 PHE A 31 8.538 -1.777 0.763 1.00 0.00 H new ATOM 0 HB3 PHE A 31 9.162 -0.789 -0.543 1.00 0.00 H new ATOM 0 HD1 PHE A 31 9.834 -4.078 1.161 1.00 0.00 H new ATOM 0 HD2 PHE A 31 9.901 -1.844 -2.508 1.00 0.00 H new ATOM 0 HE1 PHE A 31 10.491 -6.127 -0.077 1.00 0.00 H new ATOM 0 HE2 PHE A 31 10.558 -3.893 -3.743 1.00 0.00 H new ATOM 0 HZ PHE A 31 10.855 -6.032 -2.527 1.00 0.00 H new ATOM 459 N ALA A 32 10.798 1.277 1.203 1.00 0.00 N ATOM 460 CA ALA A 32 10.507 2.625 1.771 1.00 0.00 C ATOM 461 C ALA A 32 9.147 3.101 1.261 1.00 0.00 C ATOM 462 O ALA A 32 8.600 2.536 0.339 1.00 0.00 O ATOM 463 CB ALA A 32 11.593 3.609 1.330 1.00 0.00 C ATOM 0 H ALA A 32 11.454 1.271 0.422 1.00 0.00 H new ATOM 0 HA ALA A 32 10.491 2.570 2.859 1.00 0.00 H new ATOM 0 HB1 ALA A 32 11.381 4.595 1.745 1.00 0.00 H new ATOM 0 HB2 ALA A 32 12.563 3.265 1.689 1.00 0.00 H new ATOM 0 HB3 ALA A 32 11.609 3.669 0.242 1.00 0.00 H new ATOM 469 N PRO A 33 8.636 4.125 1.882 1.00 0.00 N ATOM 470 CA PRO A 33 7.317 4.619 1.434 1.00 0.00 C ATOM 471 C PRO A 33 7.475 5.757 0.426 1.00 0.00 C ATOM 472 O PRO A 33 7.729 6.889 0.785 1.00 0.00 O ATOM 473 CB PRO A 33 6.608 5.117 2.698 1.00 0.00 C ATOM 474 CG PRO A 33 7.561 4.885 3.890 1.00 0.00 C ATOM 475 CD PRO A 33 8.847 4.253 3.340 1.00 0.00 C ATOM 0 HA PRO A 33 6.748 3.835 0.934 1.00 0.00 H new ATOM 0 HB2 PRO A 33 6.360 6.174 2.606 1.00 0.00 H new ATOM 0 HB3 PRO A 33 5.671 4.581 2.847 1.00 0.00 H new ATOM 0 HG2 PRO A 33 7.782 5.827 4.393 1.00 0.00 H new ATOM 0 HG3 PRO A 33 7.098 4.230 4.628 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.714 4.877 3.557 1.00 0.00 H new ATOM 0 HD3 PRO A 33 9.032 3.280 3.796 1.00 0.00 H new ATOM 483 N ILE A 34 7.318 5.464 -0.837 1.00 0.00 N ATOM 484 CA ILE A 34 7.448 6.529 -1.868 1.00 0.00 C ATOM 485 C ILE A 34 6.560 7.721 -1.478 1.00 0.00 C ATOM 486 O ILE A 34 5.918 7.695 -0.446 1.00 0.00 O ATOM 487 CB ILE A 34 7.005 5.984 -3.229 1.00 0.00 C ATOM 488 CG1 ILE A 34 5.498 5.693 -3.200 1.00 0.00 C ATOM 489 CG2 ILE A 34 7.781 4.705 -3.548 1.00 0.00 C ATOM 490 CD1 ILE A 34 5.213 4.392 -2.443 1.00 0.00 C ATOM 0 H ILE A 34 7.106 4.534 -1.197 1.00 0.00 H new ATOM 0 HA ILE A 34 8.487 6.851 -1.931 1.00 0.00 H new ATOM 0 HB ILE A 34 7.210 6.725 -4.002 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.972 6.520 -2.723 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.117 5.618 -4.219 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.464 4.319 -4.517 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.848 4.924 -3.576 1.00 0.00 H new ATOM 0 HG23 ILE A 34 7.584 3.959 -2.778 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.139 4.204 -2.434 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.722 3.565 -2.937 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.574 4.481 -1.418 1.00 0.00 H new ATOM 502 N PRO A 35 6.542 8.732 -2.316 1.00 0.00 N ATOM 503 CA PRO A 35 5.694 9.903 -1.983 1.00 0.00 C ATOM 504 C PRO A 35 4.598 10.090 -3.036 1.00 0.00 C ATOM 505 O PRO A 35 3.934 11.107 -3.074 1.00 0.00 O ATOM 506 CB PRO A 35 6.634 11.112 -1.996 1.00 0.00 C ATOM 507 CG PRO A 35 7.997 10.635 -2.534 1.00 0.00 C ATOM 508 CD PRO A 35 7.913 9.116 -2.723 1.00 0.00 C ATOM 0 HA PRO A 35 5.202 9.775 -1.019 1.00 0.00 H new ATOM 0 HB2 PRO A 35 6.230 11.905 -2.625 1.00 0.00 H new ATOM 0 HB3 PRO A 35 6.741 11.525 -0.993 1.00 0.00 H new ATOM 0 HG2 PRO A 35 8.229 11.126 -3.479 1.00 0.00 H new ATOM 0 HG3 PRO A 35 8.795 10.891 -1.837 1.00 0.00 H new ATOM 0 HD2 PRO A 35 8.104 8.840 -3.760 1.00 0.00 H new ATOM 0 HD3 PRO A 35 8.659 8.605 -2.114 1.00 0.00 H new ATOM 516 N HIS A 36 4.401 9.128 -3.897 1.00 0.00 N ATOM 517 CA HIS A 36 3.347 9.281 -4.942 1.00 0.00 C ATOM 518 C HIS A 36 2.524 7.996 -5.049 1.00 0.00 C ATOM 519 O HIS A 36 1.636 7.886 -5.871 1.00 0.00 O ATOM 520 CB HIS A 36 4.004 9.578 -6.293 1.00 0.00 C ATOM 521 CG HIS A 36 5.190 8.674 -6.492 1.00 0.00 C ATOM 522 ND1 HIS A 36 6.317 8.461 -5.739 1.00 0.00 N flip ATOM 523 CD2 HIS A 36 5.310 7.846 -7.597 1.00 0.00 C flip ATOM 524 CE1 HIS A 36 7.127 7.516 -6.364 1.00 0.00 C flip ATOM 525 NE2 HIS A 36 6.474 7.179 -7.479 1.00 0.00 N flip ATOM 0 H HIS A 36 4.919 8.250 -3.923 1.00 0.00 H new ATOM 0 HA HIS A 36 2.689 10.105 -4.665 1.00 0.00 H new ATOM 0 HB2 HIS A 36 3.284 9.431 -7.098 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.319 10.621 -6.333 1.00 0.00 H new ATOM 0 HD2 HIS A 36 4.600 7.753 -8.405 1.00 0.00 H new ATOM 0 HE1 HIS A 36 8.078 7.137 -6.021 1.00 0.00 H new ATOM 0 HE2 HIS A 36 6.815 6.499 -8.159 1.00 0.00 H new ATOM 533 N GLU A 37 2.807 7.021 -4.230 1.00 0.00 N ATOM 534 CA GLU A 37 2.032 5.748 -4.299 1.00 0.00 C ATOM 535 C GLU A 37 1.651 5.287 -2.885 1.00 0.00 C ATOM 536 O GLU A 37 2.509 5.095 -2.047 1.00 0.00 O ATOM 537 CB GLU A 37 2.881 4.669 -4.975 1.00 0.00 C ATOM 538 CG GLU A 37 2.073 4.012 -6.094 1.00 0.00 C ATOM 539 CD GLU A 37 2.391 4.696 -7.425 1.00 0.00 C ATOM 540 OE1 GLU A 37 1.909 5.798 -7.631 1.00 0.00 O ATOM 541 OE2 GLU A 37 3.110 4.107 -8.214 1.00 0.00 O ATOM 0 H GLU A 37 3.538 7.049 -3.519 1.00 0.00 H new ATOM 0 HA GLU A 37 1.123 5.915 -4.877 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.792 5.109 -5.380 1.00 0.00 H new ATOM 0 HB3 GLU A 37 3.186 3.920 -4.244 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.311 2.950 -6.153 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.007 4.088 -5.880 1.00 0.00 H new ATOM 548 N PRO A 38 0.369 5.116 -2.669 1.00 0.00 N ATOM 549 CA PRO A 38 -0.073 4.663 -1.329 1.00 0.00 C ATOM 550 C PRO A 38 -0.479 3.186 -1.379 1.00 0.00 C ATOM 551 O PRO A 38 -1.645 2.858 -1.455 1.00 0.00 O ATOM 552 CB PRO A 38 -1.282 5.533 -0.969 1.00 0.00 C ATOM 553 CG PRO A 38 -1.553 6.472 -2.163 1.00 0.00 C ATOM 554 CD PRO A 38 -0.495 6.179 -3.234 1.00 0.00 C ATOM 0 HA PRO A 38 0.723 4.758 -0.590 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -2.154 4.911 -0.765 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -1.083 6.110 -0.066 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.555 6.307 -2.560 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -1.502 7.515 -1.849 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -0.960 5.852 -4.164 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.085 7.072 -3.465 1.00 0.00 H new ATOM 562 N HIS A 39 0.479 2.299 -1.330 1.00 0.00 N ATOM 563 CA HIS A 39 0.170 0.836 -1.370 1.00 0.00 C ATOM 564 C HIS A 39 1.435 0.077 -1.764 1.00 0.00 C ATOM 565 O HIS A 39 1.598 -1.088 -1.457 1.00 0.00 O ATOM 566 CB HIS A 39 -0.919 0.551 -2.408 1.00 0.00 C ATOM 567 CG HIS A 39 -0.581 1.254 -3.694 1.00 0.00 C ATOM 568 ND1 HIS A 39 -1.331 2.312 -4.181 1.00 0.00 N ATOM 569 CD2 HIS A 39 0.426 1.056 -4.607 1.00 0.00 C ATOM 570 CE1 HIS A 39 -0.769 2.709 -5.338 1.00 0.00 C ATOM 571 NE2 HIS A 39 0.305 1.976 -5.644 1.00 0.00 N ATOM 0 H HIS A 39 1.471 2.526 -1.263 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.180 0.518 -0.388 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.002 -0.522 -2.579 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.887 0.891 -2.039 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -2.158 2.717 -3.743 1.00 0.00 H new ATOM 0 HD2 HIS A 39 1.195 0.301 -4.532 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -1.141 3.521 -5.945 1.00 0.00 H new ATOM 579 N ARG A 40 2.332 0.735 -2.441 1.00 0.00 N ATOM 580 CA ARG A 40 3.593 0.073 -2.864 1.00 0.00 C ATOM 581 C ARG A 40 4.767 0.765 -2.176 1.00 0.00 C ATOM 582 O ARG A 40 4.606 1.790 -1.545 1.00 0.00 O ATOM 583 CB ARG A 40 3.746 0.190 -4.382 1.00 0.00 C ATOM 584 CG ARG A 40 3.587 -1.191 -5.020 1.00 0.00 C ATOM 585 CD ARG A 40 4.128 -1.159 -6.450 1.00 0.00 C ATOM 586 NE ARG A 40 3.385 -0.134 -7.238 1.00 0.00 N ATOM 587 CZ ARG A 40 3.851 0.267 -8.390 1.00 0.00 C ATOM 588 NH1 ARG A 40 3.904 -0.561 -9.397 1.00 0.00 N ATOM 589 NH2 ARG A 40 4.267 1.496 -8.534 1.00 0.00 N ATOM 0 H ARG A 40 2.244 1.712 -2.721 1.00 0.00 H new ATOM 0 HA ARG A 40 3.571 -0.981 -2.587 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.998 0.875 -4.782 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.723 0.606 -4.629 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.123 -1.938 -4.434 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.537 -1.483 -5.024 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.193 -0.926 -6.443 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.019 -2.139 -6.914 1.00 0.00 H new ATOM 0 HE ARG A 40 2.513 0.254 -6.877 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.581 -1.522 -9.285 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.268 -0.247 -10.297 1.00 0.00 H new ATOM 0 HH21 ARG A 40 4.228 2.143 -7.747 1.00 0.00 H new ATOM 0 HH22 ARG A 40 4.631 1.809 -9.434 1.00 0.00 H new ATOM 603 N CYS A 41 5.943 0.217 -2.283 1.00 0.00 N ATOM 604 CA CYS A 41 7.114 0.853 -1.621 1.00 0.00 C ATOM 605 C CYS A 41 8.395 0.433 -2.346 1.00 0.00 C ATOM 606 O CYS A 41 8.377 -0.438 -3.195 1.00 0.00 O ATOM 607 CB CYS A 41 7.148 0.412 -0.156 1.00 0.00 C ATOM 608 SG CYS A 41 5.994 1.447 0.783 1.00 0.00 S ATOM 0 H CYS A 41 6.144 -0.640 -2.798 1.00 0.00 H new ATOM 0 HA CYS A 41 7.035 1.939 -1.664 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.870 -0.639 -0.070 1.00 0.00 H new ATOM 0 HB3 CYS A 41 8.157 0.509 0.246 1.00 0.00 H new ATOM 613 N GLN A 42 9.504 1.052 -2.040 1.00 0.00 N ATOM 614 CA GLN A 42 10.766 0.681 -2.747 1.00 0.00 C ATOM 615 C GLN A 42 11.947 0.614 -1.772 1.00 0.00 C ATOM 616 O GLN A 42 12.452 1.621 -1.323 1.00 0.00 O ATOM 617 CB GLN A 42 11.063 1.723 -3.826 1.00 0.00 C ATOM 618 CG GLN A 42 10.140 1.491 -5.023 1.00 0.00 C ATOM 619 CD GLN A 42 10.214 2.693 -5.966 1.00 0.00 C ATOM 620 OE1 GLN A 42 11.281 3.070 -6.406 1.00 0.00 O ATOM 621 NE2 GLN A 42 9.114 3.314 -6.297 1.00 0.00 N ATOM 0 H GLN A 42 9.592 1.789 -1.341 1.00 0.00 H new ATOM 0 HA GLN A 42 10.633 -0.303 -3.196 1.00 0.00 H new ATOM 0 HB2 GLN A 42 10.916 2.727 -3.428 1.00 0.00 H new ATOM 0 HB3 GLN A 42 12.105 1.653 -4.137 1.00 0.00 H new ATOM 0 HG2 GLN A 42 10.433 0.583 -5.551 1.00 0.00 H new ATOM 0 HG3 GLN A 42 9.115 1.345 -4.682 1.00 0.00 H new ATOM 0 HE21 GLN A 42 8.218 2.997 -5.927 1.00 0.00 H new ATOM 0 HE22 GLN A 42 9.151 4.116 -6.926 1.00 0.00 H new ATOM 630 N MET A 43 12.400 -0.575 -1.471 1.00 0.00 N ATOM 631 CA MET A 43 13.568 -0.752 -0.553 1.00 0.00 C ATOM 632 C MET A 43 13.547 0.279 0.583 1.00 0.00 C ATOM 633 O MET A 43 13.942 1.415 0.413 1.00 0.00 O ATOM 634 CB MET A 43 14.863 -0.589 -1.353 1.00 0.00 C ATOM 635 CG MET A 43 15.440 -1.968 -1.677 1.00 0.00 C ATOM 636 SD MET A 43 17.232 -1.834 -1.899 1.00 0.00 S ATOM 637 CE MET A 43 17.433 -3.262 -2.992 1.00 0.00 C ATOM 0 H MET A 43 12.005 -1.445 -1.827 1.00 0.00 H new ATOM 0 HA MET A 43 13.511 -1.748 -0.114 1.00 0.00 H new ATOM 0 HB2 MET A 43 14.667 -0.040 -2.274 1.00 0.00 H new ATOM 0 HB3 MET A 43 15.585 -0.006 -0.781 1.00 0.00 H new ATOM 0 HG2 MET A 43 15.214 -2.667 -0.872 1.00 0.00 H new ATOM 0 HG3 MET A 43 14.979 -2.364 -2.582 1.00 0.00 H new ATOM 0 HE1 MET A 43 18.484 -3.370 -3.260 1.00 0.00 H new ATOM 0 HE2 MET A 43 17.095 -4.163 -2.480 1.00 0.00 H new ATOM 0 HE3 MET A 43 16.841 -3.115 -3.895 1.00 0.00 H new ATOM 647 N PHE A 44 13.111 -0.117 1.749 1.00 0.00 N ATOM 648 CA PHE A 44 13.084 0.833 2.899 1.00 0.00 C ATOM 649 C PHE A 44 14.482 1.425 3.099 1.00 0.00 C ATOM 650 O PHE A 44 15.432 0.826 2.623 1.00 0.00 O ATOM 651 CB PHE A 44 12.655 0.087 4.167 1.00 0.00 C ATOM 652 CG PHE A 44 12.945 0.936 5.384 1.00 0.00 C ATOM 653 CD1 PHE A 44 12.476 2.254 5.448 1.00 0.00 C ATOM 654 CD2 PHE A 44 13.684 0.405 6.448 1.00 0.00 C ATOM 655 CE1 PHE A 44 12.745 3.039 6.577 1.00 0.00 C ATOM 656 CE2 PHE A 44 13.953 1.190 7.575 1.00 0.00 C ATOM 657 CZ PHE A 44 13.484 2.507 7.640 1.00 0.00 C ATOM 658 OXT PHE A 44 14.577 2.468 3.725 1.00 0.00 O ATOM 0 H PHE A 44 12.772 -1.057 1.955 1.00 0.00 H new ATOM 0 HA PHE A 44 12.375 1.635 2.695 1.00 0.00 H new ATOM 0 HB2 PHE A 44 11.591 -0.146 4.120 1.00 0.00 H new ATOM 0 HB3 PHE A 44 13.187 -0.862 4.239 1.00 0.00 H new ATOM 0 HD1 PHE A 44 11.907 2.665 4.627 1.00 0.00 H new ATOM 0 HD2 PHE A 44 14.047 -0.611 6.399 1.00 0.00 H new ATOM 0 HE1 PHE A 44 12.382 4.055 6.627 1.00 0.00 H new ATOM 0 HE2 PHE A 44 14.523 0.779 8.395 1.00 0.00 H new ATOM 0 HZ PHE A 44 13.692 3.112 8.510 1.00 0.00 H new TER 668 PHE A 44