USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 304 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 17 THR OG1 : rot 180:sc= 0.00519 USER MOD Set 1.2: A 33 ASN : amide:sc= -1.87! C(o=-1.9!,f=-8.5!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot -15:sc= -2.59! USER MOD Single : A 13 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.251) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -5:sc= 0.166! USER MOD Single : A 28 ASN : amide:sc= -3.97! C(o=-4!,f=-3.8!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 120:sc= 0 USER MOD Single : A 31 TYR OH : rot 150:sc= -3.49! USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0.276 X(o=0.28,f=0) USER MOD Single : A 39 ASN :FLIP amide:sc= -1.5 F(o=-2.1,f=-1.5) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= 0.963 K(o=0.96,f=-4.9!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -4.903 1.645 4.836 1.00 0.00 N ATOM 66 CA VAL A 6 -4.213 0.498 5.403 1.00 0.00 C ATOM 67 C VAL A 6 -3.113 0.987 6.348 1.00 0.00 C ATOM 68 O VAL A 6 -2.612 2.101 6.200 1.00 0.00 O ATOM 69 CB VAL A 6 -3.682 -0.399 4.283 1.00 0.00 C ATOM 70 CG1 VAL A 6 -4.831 -0.994 3.467 1.00 0.00 C ATOM 71 CG2 VAL A 6 -2.708 0.364 3.383 1.00 0.00 C ATOM 0 HA VAL A 6 -4.901 -0.110 5.990 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.136 -1.222 4.744 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.427 -1.627 2.677 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.470 -1.590 4.119 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.416 -0.189 3.022 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.346 -0.297 2.596 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -3.218 1.216 2.935 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.865 0.717 3.976 1.00 0.00 H new ATOM 81 N ASP A 7 -2.771 0.131 7.299 1.00 0.00 N ATOM 82 CA ASP A 7 -1.740 0.461 8.268 1.00 0.00 C ATOM 83 C ASP A 7 -0.364 0.278 7.626 1.00 0.00 C ATOM 84 O ASP A 7 0.044 -0.845 7.334 1.00 0.00 O ATOM 85 CB ASP A 7 -1.818 -0.457 9.489 1.00 0.00 C ATOM 86 CG ASP A 7 -0.750 -0.205 10.556 1.00 0.00 C ATOM 87 OD1 ASP A 7 0.040 0.745 10.457 1.00 0.00 O ATOM 88 OD2 ASP A 7 -0.749 -1.046 11.535 1.00 0.00 O ATOM 0 H ASP A 7 -3.190 -0.791 7.419 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.892 1.494 8.583 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.801 -0.345 9.947 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.738 -1.491 9.153 1.00 0.00 H new ATOM 93 N CYS A 8 0.315 1.398 7.424 1.00 0.00 N ATOM 94 CA CYS A 8 1.636 1.375 6.822 1.00 0.00 C ATOM 95 C CYS A 8 2.560 2.264 7.655 1.00 0.00 C ATOM 96 O CYS A 8 3.681 2.561 7.243 1.00 0.00 O ATOM 97 CB CYS A 8 1.597 1.808 5.355 1.00 0.00 C ATOM 98 SG CYS A 8 0.792 0.617 4.223 1.00 0.00 S ATOM 0 H CYS A 8 -0.026 2.328 7.667 1.00 0.00 H new ATOM 0 HA CYS A 8 2.020 0.355 6.821 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.075 2.762 5.286 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.618 1.978 5.014 1.00 0.00 H new ATOM 102 N SER A 9 2.056 2.666 8.812 1.00 0.00 N ATOM 103 CA SER A 9 2.821 3.517 9.708 1.00 0.00 C ATOM 104 C SER A 9 3.624 2.657 10.686 1.00 0.00 C ATOM 105 O SER A 9 3.251 2.523 11.851 1.00 0.00 O ATOM 106 CB SER A 9 1.908 4.477 10.471 1.00 0.00 C ATOM 107 OG SER A 9 1.257 5.400 9.602 1.00 0.00 O ATOM 0 H SER A 9 1.126 2.418 9.150 1.00 0.00 H new ATOM 0 HA SER A 9 3.509 4.114 9.109 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.159 3.906 11.020 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.494 5.025 11.209 1.00 0.00 H new ATOM 0 HG SER A 9 0.682 5.994 10.128 1.00 0.00 H new ATOM 112 N GLU A 10 4.713 2.097 10.178 1.00 0.00 N ATOM 113 CA GLU A 10 5.571 1.254 10.992 1.00 0.00 C ATOM 114 C GLU A 10 6.778 0.783 10.179 1.00 0.00 C ATOM 115 O GLU A 10 7.884 0.678 10.708 1.00 0.00 O ATOM 116 CB GLU A 10 4.794 0.065 11.559 1.00 0.00 C ATOM 117 CG GLU A 10 4.450 -0.940 10.458 1.00 0.00 C ATOM 118 CD GLU A 10 3.545 -0.306 9.400 1.00 0.00 C ATOM 119 OE1 GLU A 10 4.040 0.192 8.379 1.00 0.00 O ATOM 120 OE2 GLU A 10 2.283 -0.345 9.668 1.00 0.00 O ATOM 0 H GLU A 10 5.020 2.211 9.212 1.00 0.00 H new ATOM 0 HA GLU A 10 5.933 1.844 11.834 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.386 -0.425 12.332 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.878 0.417 12.034 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.366 -1.300 9.990 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.954 -1.807 10.894 1.00 0.00 H new ATOM 126 N TYR A 11 6.525 0.512 8.907 1.00 0.00 N ATOM 127 CA TYR A 11 7.577 0.054 8.016 1.00 0.00 C ATOM 128 C TYR A 11 8.855 0.873 8.211 1.00 0.00 C ATOM 129 O TYR A 11 8.842 1.900 8.888 1.00 0.00 O ATOM 130 CB TYR A 11 7.055 0.278 6.596 1.00 0.00 C ATOM 131 CG TYR A 11 6.656 -1.009 5.870 1.00 0.00 C ATOM 132 CD1 TYR A 11 5.550 -1.721 6.286 1.00 0.00 C ATOM 133 CD2 TYR A 11 7.402 -1.455 4.797 1.00 0.00 C ATOM 134 CE1 TYR A 11 5.175 -2.933 5.603 1.00 0.00 C ATOM 135 CE2 TYR A 11 7.027 -2.666 4.115 1.00 0.00 C ATOM 136 CZ TYR A 11 5.932 -3.344 4.551 1.00 0.00 C ATOM 137 OH TYR A 11 5.577 -4.488 3.904 1.00 0.00 O ATOM 0 H TYR A 11 5.607 0.601 8.472 1.00 0.00 H new ATOM 0 HA TYR A 11 7.818 -0.991 8.213 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.192 0.942 6.638 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.822 0.789 6.014 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.965 -1.370 7.123 1.00 0.00 H new ATOM 0 HD2 TYR A 11 8.266 -0.896 4.470 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.313 -3.502 5.919 1.00 0.00 H new ATOM 0 HE2 TYR A 11 7.603 -3.028 3.276 1.00 0.00 H new ATOM 0 HH TYR A 11 4.939 -4.990 4.453 1.00 0.00 H new ATOM 146 N PRO A 12 9.957 0.375 7.589 1.00 0.00 N ATOM 147 CA PRO A 12 9.886 -0.847 6.806 1.00 0.00 C ATOM 148 C PRO A 12 9.801 -2.076 7.713 1.00 0.00 C ATOM 149 O PRO A 12 10.439 -2.122 8.764 1.00 0.00 O ATOM 150 CB PRO A 12 11.137 -0.833 5.941 1.00 0.00 C ATOM 151 CG PRO A 12 12.088 0.151 6.600 1.00 0.00 C ATOM 152 CD PRO A 12 11.295 0.959 7.614 1.00 0.00 C ATOM 0 HA PRO A 12 8.990 -0.898 6.188 1.00 0.00 H new ATOM 0 HB2 PRO A 12 11.582 -1.826 5.882 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.903 -0.527 4.921 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.906 -0.378 7.089 1.00 0.00 H new ATOM 0 HG3 PRO A 12 12.535 0.808 5.854 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.738 0.891 8.608 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.271 2.015 7.347 1.00 0.00 H new ATOM 157 N LYS A 13 9.007 -3.042 7.275 1.00 0.00 N ATOM 158 CA LYS A 13 8.830 -4.268 8.035 1.00 0.00 C ATOM 159 C LYS A 13 9.659 -5.384 7.395 1.00 0.00 C ATOM 160 O LYS A 13 9.860 -5.395 6.181 1.00 0.00 O ATOM 161 CB LYS A 13 7.344 -4.605 8.168 1.00 0.00 C ATOM 162 CG LYS A 13 6.612 -3.541 8.989 1.00 0.00 C ATOM 163 CD LYS A 13 5.598 -4.183 9.938 1.00 0.00 C ATOM 164 CE LYS A 13 4.389 -4.720 9.167 1.00 0.00 C ATOM 165 NZ LYS A 13 3.133 -4.169 9.724 1.00 0.00 N ATOM 0 H LYS A 13 8.479 -3.001 6.403 1.00 0.00 H new ATOM 0 HA LYS A 13 9.197 -4.142 9.053 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.894 -4.679 7.178 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.229 -5.579 8.644 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.333 -2.958 9.562 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.102 -2.848 8.320 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.073 -4.995 10.488 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.268 -3.450 10.674 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.474 -4.454 8.114 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.371 -5.809 9.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.322 -4.690 9.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.140 -4.266 10.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.053 -3.163 9.471 1.00 0.00 H new ATOM 175 N ASP A 14 10.118 -6.295 8.240 1.00 0.00 N ATOM 176 CA ASP A 14 10.921 -7.412 7.772 1.00 0.00 C ATOM 177 C ASP A 14 10.004 -8.596 7.454 1.00 0.00 C ATOM 178 O ASP A 14 10.031 -9.610 8.150 1.00 0.00 O ATOM 179 CB ASP A 14 11.917 -7.861 8.842 1.00 0.00 C ATOM 180 CG ASP A 14 13.268 -7.142 8.809 1.00 0.00 C ATOM 181 OD1 ASP A 14 13.399 -6.007 9.289 1.00 0.00 O ATOM 182 OD2 ASP A 14 14.225 -7.806 8.253 1.00 0.00 O ATOM 0 H ASP A 14 9.949 -6.283 9.246 1.00 0.00 H new ATOM 0 HA ASP A 14 11.466 -7.087 6.886 1.00 0.00 H new ATOM 0 HB2 ASP A 14 11.466 -7.711 9.823 1.00 0.00 H new ATOM 0 HB3 ASP A 14 12.089 -8.932 8.731 1.00 0.00 H new ATOM 187 N ALA A 15 9.213 -8.426 6.405 1.00 0.00 N ATOM 188 CA ALA A 15 8.290 -9.468 5.987 1.00 0.00 C ATOM 189 C ALA A 15 7.370 -8.920 4.895 1.00 0.00 C ATOM 190 O ALA A 15 7.362 -7.719 4.630 1.00 0.00 O ATOM 191 CB ALA A 15 7.513 -9.979 7.202 1.00 0.00 C ATOM 0 H ALA A 15 9.192 -7.582 5.832 1.00 0.00 H new ATOM 0 HA ALA A 15 8.832 -10.315 5.567 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.821 -10.760 6.889 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.210 -10.384 7.935 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.954 -9.157 7.649 1.00 0.00 H new ATOM 197 N CYS A 16 6.616 -9.827 4.291 1.00 0.00 N ATOM 198 CA CYS A 16 5.695 -9.449 3.233 1.00 0.00 C ATOM 199 C CYS A 16 4.592 -10.506 3.156 1.00 0.00 C ATOM 200 O CYS A 16 4.637 -11.508 3.868 1.00 0.00 O ATOM 201 CB CYS A 16 6.411 -9.274 1.893 1.00 0.00 C ATOM 202 SG CYS A 16 5.562 -8.171 0.705 1.00 0.00 S ATOM 0 H CYS A 16 6.624 -10.822 4.514 1.00 0.00 H new ATOM 0 HA CYS A 16 5.253 -8.479 3.463 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.411 -8.882 2.080 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.534 -10.254 1.432 1.00 0.00 H new ATOM 206 N THR A 17 3.626 -10.247 2.287 1.00 0.00 N ATOM 207 CA THR A 17 2.515 -11.164 2.107 1.00 0.00 C ATOM 208 C THR A 17 2.641 -11.903 0.772 1.00 0.00 C ATOM 209 O THR A 17 3.117 -11.337 -0.210 1.00 0.00 O ATOM 210 CB THR A 17 1.216 -10.365 2.240 1.00 0.00 C ATOM 211 OG1 THR A 17 1.308 -9.383 1.212 1.00 0.00 O ATOM 212 CG2 THR A 17 1.160 -9.549 3.532 1.00 0.00 C ATOM 0 H THR A 17 3.590 -9.414 1.700 1.00 0.00 H new ATOM 0 HA THR A 17 2.516 -11.940 2.872 1.00 0.00 H new ATOM 0 HB THR A 17 0.365 -11.045 2.205 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.505 -8.821 1.224 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.218 -9.002 3.576 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.231 -10.219 4.389 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.991 -8.844 3.553 1.00 0.00 H new ATOM 220 N LEU A 18 2.204 -13.153 0.781 1.00 0.00 N ATOM 221 CA LEU A 18 2.263 -13.974 -0.417 1.00 0.00 C ATOM 222 C LEU A 18 1.033 -13.693 -1.282 1.00 0.00 C ATOM 223 O LEU A 18 1.083 -13.836 -2.503 1.00 0.00 O ATOM 224 CB LEU A 18 2.430 -15.449 -0.047 1.00 0.00 C ATOM 225 CG LEU A 18 3.862 -15.987 -0.070 1.00 0.00 C ATOM 226 CD1 LEU A 18 4.439 -16.072 1.344 1.00 0.00 C ATOM 227 CD2 LEU A 18 3.931 -17.331 -0.799 1.00 0.00 C ATOM 0 H LEU A 18 1.808 -13.618 1.598 1.00 0.00 H new ATOM 0 HA LEU A 18 3.139 -13.717 -1.013 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.022 -15.601 0.952 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.828 -16.046 -0.732 1.00 0.00 H new ATOM 0 HG LEU A 18 4.481 -15.285 -0.628 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.458 -16.457 1.299 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.446 -15.079 1.794 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.825 -16.740 1.948 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.960 -17.691 -0.801 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.294 -18.054 -0.290 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.588 -17.206 -1.826 1.00 0.00 H new ATOM 238 N GLU A 19 -0.042 -13.298 -0.617 1.00 0.00 N ATOM 239 CA GLU A 19 -1.283 -12.995 -1.311 1.00 0.00 C ATOM 240 C GLU A 19 -1.105 -11.765 -2.203 1.00 0.00 C ATOM 241 O GLU A 19 -0.264 -10.911 -1.930 1.00 0.00 O ATOM 242 CB GLU A 19 -2.430 -12.791 -0.319 1.00 0.00 C ATOM 243 CG GLU A 19 -3.271 -14.062 -0.185 1.00 0.00 C ATOM 244 CD GLU A 19 -2.454 -15.198 0.435 1.00 0.00 C ATOM 245 OE1 GLU A 19 -1.399 -14.947 1.035 1.00 0.00 O ATOM 246 OE2 GLU A 19 -2.951 -16.378 0.275 1.00 0.00 O ATOM 0 H GLU A 19 -0.080 -13.180 0.395 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.540 -13.845 -1.944 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.028 -12.512 0.655 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.061 -11.967 -0.651 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.146 -13.860 0.433 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.636 -14.366 -1.166 1.00 0.00 H new ATOM 252 N TYR A 20 -1.913 -11.714 -3.253 1.00 0.00 N ATOM 253 CA TYR A 20 -1.855 -10.603 -4.187 1.00 0.00 C ATOM 254 C TYR A 20 -3.021 -9.638 -3.963 1.00 0.00 C ATOM 255 O TYR A 20 -4.183 -10.038 -4.018 1.00 0.00 O ATOM 256 CB TYR A 20 -1.980 -11.218 -5.583 1.00 0.00 C ATOM 257 CG TYR A 20 -1.284 -10.413 -6.682 1.00 0.00 C ATOM 258 CD1 TYR A 20 -1.464 -9.047 -6.756 1.00 0.00 C ATOM 259 CD2 TYR A 20 -0.477 -11.054 -7.600 1.00 0.00 C ATOM 260 CE1 TYR A 20 -0.810 -8.289 -7.791 1.00 0.00 C ATOM 261 CE2 TYR A 20 0.179 -10.296 -8.635 1.00 0.00 C ATOM 262 CZ TYR A 20 -0.021 -8.952 -8.679 1.00 0.00 C ATOM 263 OH TYR A 20 0.597 -8.236 -9.656 1.00 0.00 O ATOM 0 H TYR A 20 -2.610 -12.424 -3.477 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.930 -10.042 -4.059 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.562 -12.225 -5.564 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.037 -11.316 -5.832 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.096 -8.546 -6.037 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.337 -12.123 -7.543 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.943 -7.219 -7.861 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.815 -10.784 -9.359 1.00 0.00 H new ATOM 0 HH TYR A 20 1.129 -8.839 -10.217 1.00 0.00 H new ATOM 272 N ARG A 21 -2.670 -8.384 -3.715 1.00 0.00 N ATOM 273 CA ARG A 21 -3.673 -7.359 -3.483 1.00 0.00 C ATOM 274 C ARG A 21 -3.236 -6.036 -4.117 1.00 0.00 C ATOM 275 O ARG A 21 -2.482 -5.274 -3.514 1.00 0.00 O ATOM 276 CB ARG A 21 -3.907 -7.146 -1.986 1.00 0.00 C ATOM 277 CG ARG A 21 -5.095 -7.975 -1.493 1.00 0.00 C ATOM 278 CD ARG A 21 -4.647 -9.372 -1.061 1.00 0.00 C ATOM 279 NE ARG A 21 -5.619 -10.384 -1.532 1.00 0.00 N ATOM 280 CZ ARG A 21 -6.734 -10.720 -0.871 1.00 0.00 C ATOM 281 NH1 ARG A 21 -7.027 -10.128 0.295 1.00 0.00 N ATOM 282 NH2 ARG A 21 -7.558 -11.649 -1.375 1.00 0.00 N ATOM 0 H ARG A 21 -1.705 -8.055 -3.670 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.603 -7.696 -3.940 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.011 -7.423 -1.431 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.090 -6.090 -1.790 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.574 -7.468 -0.656 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.840 -8.057 -2.285 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.659 -9.588 -1.468 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.561 -9.416 0.025 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.427 -10.855 -2.416 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.400 -9.421 0.680 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.877 -10.384 0.798 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.336 -12.100 -2.262 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.407 -11.905 -0.871 1.00 0.00 H new ATOM 293 N PRO A 22 -3.741 -5.798 -5.356 1.00 0.00 N ATOM 294 CA PRO A 22 -3.411 -4.581 -6.078 1.00 0.00 C ATOM 295 C PRO A 22 -4.166 -3.380 -5.503 1.00 0.00 C ATOM 296 O PRO A 22 -5.374 -3.449 -5.284 1.00 0.00 O ATOM 297 CB PRO A 22 -3.773 -4.872 -7.526 1.00 0.00 C ATOM 298 CG PRO A 22 -4.719 -6.061 -7.488 1.00 0.00 C ATOM 299 CD PRO A 22 -4.637 -6.678 -6.101 1.00 0.00 C ATOM 0 HA PRO A 22 -2.358 -4.313 -5.990 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.249 -4.009 -7.991 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.883 -5.099 -8.113 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.739 -5.744 -7.705 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.444 -6.792 -8.248 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.620 -6.731 -5.632 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.248 -7.696 -6.143 1.00 0.00 H new ATOM 304 N LEU A 23 -3.421 -2.308 -5.274 1.00 0.00 N ATOM 305 CA LEU A 23 -4.005 -1.096 -4.729 1.00 0.00 C ATOM 306 C LEU A 23 -3.442 0.117 -5.475 1.00 0.00 C ATOM 307 O LEU A 23 -2.463 -0.003 -6.210 1.00 0.00 O ATOM 308 CB LEU A 23 -3.798 -1.035 -3.214 1.00 0.00 C ATOM 309 CG LEU A 23 -2.359 -1.217 -2.726 1.00 0.00 C ATOM 310 CD1 LEU A 23 -2.132 -0.483 -1.402 1.00 0.00 C ATOM 311 CD2 LEU A 23 -1.997 -2.700 -2.629 1.00 0.00 C ATOM 0 H LEU A 23 -2.419 -2.255 -5.456 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.084 -1.092 -4.881 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.163 -0.072 -2.856 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.418 -1.803 -2.751 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.690 -0.770 -3.461 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.102 -0.628 -1.077 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.323 0.581 -1.539 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.810 -0.879 -0.646 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.969 -2.802 -2.280 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.669 -3.193 -1.927 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.094 -3.163 -3.611 1.00 0.00 H new ATOM 322 N CYS A 24 -4.086 1.255 -5.260 1.00 0.00 N ATOM 323 CA CYS A 24 -3.661 2.487 -5.902 1.00 0.00 C ATOM 324 C CYS A 24 -3.473 3.553 -4.821 1.00 0.00 C ATOM 325 O CYS A 24 -4.371 3.790 -4.015 1.00 0.00 O ATOM 326 CB CYS A 24 -4.652 2.934 -6.978 1.00 0.00 C ATOM 327 SG CYS A 24 -4.429 4.654 -7.560 1.00 0.00 S ATOM 0 H CYS A 24 -4.898 1.349 -4.651 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.714 2.324 -6.417 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.566 2.262 -7.832 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.664 2.826 -6.588 1.00 0.00 H new ATOM 331 N GLY A 25 -2.299 4.167 -4.838 1.00 0.00 N ATOM 332 CA GLY A 25 -1.982 5.202 -3.869 1.00 0.00 C ATOM 333 C GLY A 25 -2.479 6.569 -4.345 1.00 0.00 C ATOM 334 O GLY A 25 -2.994 6.695 -5.455 1.00 0.00 O ATOM 0 H GLY A 25 -1.556 3.967 -5.508 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.438 4.959 -2.909 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.904 5.238 -3.709 1.00 0.00 H new ATOM 338 N SER A 26 -2.307 7.559 -3.481 1.00 0.00 N ATOM 339 CA SER A 26 -2.731 8.911 -3.798 1.00 0.00 C ATOM 340 C SER A 26 -1.819 9.508 -4.871 1.00 0.00 C ATOM 341 O SER A 26 -2.149 10.527 -5.476 1.00 0.00 O ATOM 342 CB SER A 26 -2.732 9.796 -2.550 1.00 0.00 C ATOM 343 OG SER A 26 -2.773 11.182 -2.878 1.00 0.00 O ATOM 0 H SER A 26 -1.879 7.451 -2.561 1.00 0.00 H new ATOM 0 HA SER A 26 -3.751 8.868 -4.180 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.592 9.545 -1.928 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.840 9.590 -1.959 1.00 0.00 H new ATOM 0 HG SER A 26 -2.715 11.290 -3.850 1.00 0.00 H new ATOM 348 N ASP A 27 -0.688 8.849 -5.074 1.00 0.00 N ATOM 349 CA ASP A 27 0.275 9.301 -6.064 1.00 0.00 C ATOM 350 C ASP A 27 -0.037 8.646 -7.411 1.00 0.00 C ATOM 351 O ASP A 27 0.650 8.893 -8.400 1.00 0.00 O ATOM 352 CB ASP A 27 1.700 8.908 -5.667 1.00 0.00 C ATOM 353 CG ASP A 27 1.826 7.547 -4.978 1.00 0.00 C ATOM 354 OD1 ASP A 27 0.934 6.693 -5.081 1.00 0.00 O ATOM 355 OD2 ASP A 27 2.912 7.378 -4.302 1.00 0.00 O ATOM 0 H ASP A 27 -0.417 8.005 -4.570 1.00 0.00 H new ATOM 0 HA ASP A 27 0.205 10.387 -6.130 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.323 8.905 -6.562 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.100 9.674 -5.002 1.00 0.00 H new ATOM 360 N ASN A 28 -1.077 7.825 -7.406 1.00 0.00 N ATOM 361 CA ASN A 28 -1.489 7.133 -8.615 1.00 0.00 C ATOM 362 C ASN A 28 -0.566 5.937 -8.854 1.00 0.00 C ATOM 363 O ASN A 28 -0.605 5.320 -9.917 1.00 0.00 O ATOM 364 CB ASN A 28 -1.398 8.052 -9.834 1.00 0.00 C ATOM 365 CG ASN A 28 -0.223 7.657 -10.732 1.00 0.00 C ATOM 366 OD1 ASN A 28 0.904 7.500 -10.289 1.00 0.00 O ATOM 367 ND2 ASN A 28 -0.547 7.506 -12.012 1.00 0.00 N ATOM 0 H ASN A 28 -1.646 7.624 -6.584 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.522 6.811 -8.483 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.327 8.002 -10.402 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.279 9.085 -9.507 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.167 7.243 -12.691 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -1.510 7.653 -12.315 1.00 0.00 H new ATOM 373 N LYS A 29 0.243 5.644 -7.847 1.00 0.00 N ATOM 374 CA LYS A 29 1.174 4.533 -7.933 1.00 0.00 C ATOM 375 C LYS A 29 0.467 3.245 -7.505 1.00 0.00 C ATOM 376 O LYS A 29 0.134 3.075 -6.334 1.00 0.00 O ATOM 377 CB LYS A 29 2.443 4.833 -7.132 1.00 0.00 C ATOM 378 CG LYS A 29 3.627 5.103 -8.061 1.00 0.00 C ATOM 379 CD LYS A 29 4.617 3.936 -8.041 1.00 0.00 C ATOM 380 CE LYS A 29 6.008 4.404 -7.605 1.00 0.00 C ATOM 381 NZ LYS A 29 6.787 4.870 -8.774 1.00 0.00 N ATOM 0 H LYS A 29 0.273 6.158 -6.966 1.00 0.00 H new ATOM 0 HA LYS A 29 1.501 4.390 -8.963 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.276 5.698 -6.490 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.673 3.991 -6.479 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.267 5.262 -9.078 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.133 6.019 -7.755 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.260 3.163 -7.361 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.675 3.486 -9.032 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.916 5.210 -6.877 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.535 3.588 -7.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.728 5.184 -8.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.891 4.091 -9.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.291 5.663 -9.228 1.00 0.00 H new ATOM 391 N THR A 30 0.260 2.371 -8.478 1.00 0.00 N ATOM 392 CA THR A 30 -0.402 1.104 -8.218 1.00 0.00 C ATOM 393 C THR A 30 0.605 0.071 -7.709 1.00 0.00 C ATOM 394 O THR A 30 1.659 -0.123 -8.313 1.00 0.00 O ATOM 395 CB THR A 30 -1.121 0.672 -9.498 1.00 0.00 C ATOM 396 OG1 THR A 30 -2.171 1.625 -9.643 1.00 0.00 O ATOM 397 CG2 THR A 30 -1.848 -0.664 -9.340 1.00 0.00 C ATOM 0 H THR A 30 0.539 2.515 -9.448 1.00 0.00 H new ATOM 0 HA THR A 30 -1.147 1.203 -7.428 1.00 0.00 H new ATOM 0 HB THR A 30 -0.400 0.597 -10.312 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.065 2.102 -10.492 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.341 -0.923 -10.277 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.129 -1.441 -9.081 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.593 -0.581 -8.549 1.00 0.00 H new ATOM 405 N TYR A 31 0.246 -0.566 -6.604 1.00 0.00 N ATOM 406 CA TYR A 31 1.105 -1.574 -6.008 1.00 0.00 C ATOM 407 C TYR A 31 0.463 -2.960 -6.089 1.00 0.00 C ATOM 408 O TYR A 31 -0.730 -3.080 -6.363 1.00 0.00 O ATOM 409 CB TYR A 31 1.258 -1.182 -4.537 1.00 0.00 C ATOM 410 CG TYR A 31 1.934 0.173 -4.321 1.00 0.00 C ATOM 411 CD1 TYR A 31 3.311 0.266 -4.325 1.00 0.00 C ATOM 412 CD2 TYR A 31 1.167 1.304 -4.124 1.00 0.00 C ATOM 413 CE1 TYR A 31 3.947 1.542 -4.122 1.00 0.00 C ATOM 414 CE2 TYR A 31 1.804 2.579 -3.920 1.00 0.00 C ATOM 415 CZ TYR A 31 3.162 2.636 -3.930 1.00 0.00 C ATOM 416 OH TYR A 31 3.763 3.841 -3.738 1.00 0.00 O ATOM 0 H TYR A 31 -0.629 -0.403 -6.106 1.00 0.00 H new ATOM 0 HA TYR A 31 2.061 -1.620 -6.530 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.272 -1.163 -4.072 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.837 -1.951 -4.025 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.912 -0.618 -4.480 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.089 1.232 -4.123 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.024 1.628 -4.122 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.216 3.471 -3.762 1.00 0.00 H new ATOM 0 HH TYR A 31 3.184 4.554 -4.080 1.00 0.00 H new ATOM 425 N GLY A 32 1.282 -3.973 -5.848 1.00 0.00 N ATOM 426 CA GLY A 32 0.810 -5.346 -5.890 1.00 0.00 C ATOM 427 C GLY A 32 0.321 -5.801 -4.514 1.00 0.00 C ATOM 428 O GLY A 32 -0.658 -6.537 -4.410 1.00 0.00 O ATOM 0 H GLY A 32 2.271 -3.870 -5.623 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.001 -5.434 -6.615 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.613 -6.000 -6.229 1.00 0.00 H new ATOM 432 N ASN A 33 1.027 -5.343 -3.490 1.00 0.00 N ATOM 433 CA ASN A 33 0.680 -5.693 -2.124 1.00 0.00 C ATOM 434 C ASN A 33 0.893 -4.479 -1.219 1.00 0.00 C ATOM 435 O ASN A 33 1.619 -3.553 -1.579 1.00 0.00 O ATOM 436 CB ASN A 33 1.562 -6.831 -1.605 1.00 0.00 C ATOM 437 CG ASN A 33 1.203 -8.155 -2.280 1.00 0.00 C ATOM 438 OD1 ASN A 33 0.233 -8.266 -3.013 1.00 0.00 O ATOM 439 ND2 ASN A 33 2.037 -9.152 -1.994 1.00 0.00 N ATOM 0 H ASN A 33 1.839 -4.732 -3.580 1.00 0.00 H new ATOM 0 HA ASN A 33 -0.362 -6.011 -2.113 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.610 -6.597 -1.791 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.443 -6.925 -0.526 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.883 -10.077 -2.396 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.830 -8.991 -1.373 1.00 0.00 H new ATOM 445 N LYS A 34 0.247 -4.520 -0.063 1.00 0.00 N ATOM 446 CA LYS A 34 0.357 -3.434 0.895 1.00 0.00 C ATOM 447 C LYS A 34 1.799 -3.349 1.399 1.00 0.00 C ATOM 448 O LYS A 34 2.189 -2.356 2.011 1.00 0.00 O ATOM 449 CB LYS A 34 -0.677 -3.596 2.011 1.00 0.00 C ATOM 450 CG LYS A 34 -0.070 -3.257 3.374 1.00 0.00 C ATOM 451 CD LYS A 34 -1.098 -3.443 4.493 1.00 0.00 C ATOM 452 CE LYS A 34 -0.426 -3.932 5.778 1.00 0.00 C ATOM 453 NZ LYS A 34 -1.444 -4.362 6.762 1.00 0.00 N ATOM 0 H LYS A 34 -0.355 -5.289 0.232 1.00 0.00 H new ATOM 0 HA LYS A 34 0.129 -2.481 0.418 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.531 -2.947 1.818 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.051 -4.620 2.020 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.795 -3.894 3.560 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.288 -2.227 3.371 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.610 -2.499 4.682 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.857 -4.160 4.179 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.244 -4.762 5.552 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.185 -3.135 6.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.972 -4.691 7.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.067 -3.561 6.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.010 -5.137 6.360 1.00 0.00 H new ATOM 463 N CYS A 35 2.551 -4.405 1.126 1.00 0.00 N ATOM 464 CA CYS A 35 3.941 -4.463 1.545 1.00 0.00 C ATOM 465 C CYS A 35 4.740 -3.470 0.698 1.00 0.00 C ATOM 466 O CYS A 35 5.482 -2.648 1.234 1.00 0.00 O ATOM 467 CB CYS A 35 4.504 -5.881 1.443 1.00 0.00 C ATOM 468 SG CYS A 35 4.799 -6.470 -0.265 1.00 0.00 S ATOM 0 H CYS A 35 2.224 -5.228 0.620 1.00 0.00 H new ATOM 0 HA CYS A 35 4.018 -4.187 2.597 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.443 -5.924 1.994 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.814 -6.567 1.935 1.00 0.00 H new ATOM 472 N ASN A 36 4.560 -3.578 -0.611 1.00 0.00 N ATOM 473 CA ASN A 36 5.254 -2.700 -1.536 1.00 0.00 C ATOM 474 C ASN A 36 4.783 -1.261 -1.318 1.00 0.00 C ATOM 475 O ASN A 36 5.590 -0.332 -1.319 1.00 0.00 O ATOM 476 CB ASN A 36 4.955 -3.081 -2.987 1.00 0.00 C ATOM 477 CG ASN A 36 6.134 -3.828 -3.613 1.00 0.00 C ATOM 478 OD1 ASN A 36 6.792 -3.352 -4.523 1.00 0.00 O ATOM 479 ND2 ASN A 36 6.365 -5.022 -3.075 1.00 0.00 N ATOM 0 H ASN A 36 3.943 -4.261 -1.052 1.00 0.00 H new ATOM 0 HA ASN A 36 6.324 -2.795 -1.352 1.00 0.00 H new ATOM 0 HB2 ASN A 36 4.062 -3.706 -3.026 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.741 -2.182 -3.566 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.131 -5.598 -3.423 1.00 0.00 H new ATOM 0 HD22 ASN A 36 5.776 -5.361 -2.315 1.00 0.00 H new ATOM 485 N PHE A 37 3.478 -1.120 -1.139 1.00 0.00 N ATOM 486 CA PHE A 37 2.889 0.190 -0.920 1.00 0.00 C ATOM 487 C PHE A 37 3.391 0.806 0.388 1.00 0.00 C ATOM 488 O PHE A 37 3.733 1.986 0.431 1.00 0.00 O ATOM 489 CB PHE A 37 1.375 -0.010 -0.828 1.00 0.00 C ATOM 490 CG PHE A 37 0.617 1.212 -0.306 1.00 0.00 C ATOM 491 CD1 PHE A 37 0.688 1.547 1.011 1.00 0.00 C ATOM 492 CD2 PHE A 37 -0.128 1.965 -1.159 1.00 0.00 C ATOM 493 CE1 PHE A 37 -0.016 2.682 1.494 1.00 0.00 C ATOM 494 CE2 PHE A 37 -0.832 3.099 -0.676 1.00 0.00 C ATOM 495 CZ PHE A 37 -0.761 3.434 0.641 1.00 0.00 C ATOM 0 H PHE A 37 2.811 -1.892 -1.141 1.00 0.00 H new ATOM 0 HA PHE A 37 3.162 0.861 -1.734 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.992 -0.268 -1.815 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.170 -0.858 -0.175 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.280 0.950 1.689 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.184 1.700 -2.204 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.041 2.948 2.539 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.424 3.696 -1.354 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.296 4.297 1.008 1.00 0.00 H new ATOM 504 N CYS A 38 3.421 -0.022 1.422 1.00 0.00 N ATOM 505 CA CYS A 38 3.875 0.426 2.727 1.00 0.00 C ATOM 506 C CYS A 38 5.290 0.991 2.574 1.00 0.00 C ATOM 507 O CYS A 38 5.579 2.086 3.054 1.00 0.00 O ATOM 508 CB CYS A 38 3.820 -0.699 3.762 1.00 0.00 C ATOM 509 SG CYS A 38 2.195 -0.908 4.580 1.00 0.00 S ATOM 0 H CYS A 38 3.138 -1.001 1.382 1.00 0.00 H new ATOM 0 HA CYS A 38 3.210 1.206 3.099 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.089 -1.636 3.275 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.574 -0.509 4.526 1.00 0.00 H new ATOM 513 N ASN A 39 6.133 0.219 1.906 1.00 0.00 N ATOM 514 CA ASN A 39 7.509 0.628 1.685 1.00 0.00 C ATOM 515 C ASN A 39 7.525 1.960 0.930 1.00 0.00 C ATOM 516 O ASN A 39 8.424 2.776 1.125 1.00 0.00 O ATOM 517 CB ASN A 39 8.262 -0.402 0.841 1.00 0.00 C ATOM 518 CG ASN A 39 8.998 -1.406 1.729 1.00 0.00 C ATOM 519 OD1 ASN A 39 9.747 -0.843 2.675 1.00 0.00 O flip ATOM 520 ND2 ASN A 39 8.896 -2.610 1.568 1.00 0.00 N flip ATOM 0 H ASN A 39 5.889 -0.689 1.510 1.00 0.00 H new ATOM 0 HA ASN A 39 7.993 0.721 2.657 1.00 0.00 H new ATOM 0 HB2 ASN A 39 7.561 -0.929 0.194 1.00 0.00 H new ATOM 0 HB3 ASN A 39 8.975 0.106 0.192 1.00 0.00 H new ATOM 0 HD21 ASN A 39 8.304 -2.977 0.823 1.00 0.00 H new ATOM 0 HD22 ASN A 39 9.403 -3.251 2.179 1.00 0.00 H new ATOM 526 N ALA A 40 6.520 2.138 0.087 1.00 0.00 N ATOM 527 CA ALA A 40 6.406 3.355 -0.697 1.00 0.00 C ATOM 528 C ALA A 40 5.966 4.503 0.212 1.00 0.00 C ATOM 529 O ALA A 40 6.373 5.648 0.016 1.00 0.00 O ATOM 530 CB ALA A 40 5.438 3.128 -1.859 1.00 0.00 C ATOM 0 H ALA A 40 5.776 1.458 -0.071 1.00 0.00 H new ATOM 0 HA ALA A 40 7.371 3.625 -1.126 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.354 4.042 -2.446 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.812 2.323 -2.492 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.458 2.856 -1.468 1.00 0.00 H new ATOM 536 N VAL A 41 5.139 4.158 1.189 1.00 0.00 N ATOM 537 CA VAL A 41 4.639 5.146 2.129 1.00 0.00 C ATOM 538 C VAL A 41 5.793 5.643 3.004 1.00 0.00 C ATOM 539 O VAL A 41 6.081 6.839 3.036 1.00 0.00 O ATOM 540 CB VAL A 41 3.485 4.556 2.943 1.00 0.00 C ATOM 541 CG1 VAL A 41 3.156 5.440 4.148 1.00 0.00 C ATOM 542 CG2 VAL A 41 2.250 4.344 2.066 1.00 0.00 C ATOM 0 H VAL A 41 4.803 3.208 1.349 1.00 0.00 H new ATOM 0 HA VAL A 41 4.238 6.009 1.598 1.00 0.00 H new ATOM 0 HB VAL A 41 3.802 3.583 3.318 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.333 4.998 4.709 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.032 5.519 4.791 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.868 6.433 3.803 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.444 3.924 2.668 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.931 5.299 1.649 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.493 3.657 1.255 1.00 0.00 H new ATOM 552 N VAL A 42 6.422 4.700 3.689 1.00 0.00 N ATOM 553 CA VAL A 42 7.539 5.027 4.560 1.00 0.00 C ATOM 554 C VAL A 42 8.606 5.772 3.756 1.00 0.00 C ATOM 555 O VAL A 42 9.191 6.741 4.241 1.00 0.00 O ATOM 556 CB VAL A 42 8.071 3.757 5.227 1.00 0.00 C ATOM 557 CG1 VAL A 42 7.305 3.452 6.515 1.00 0.00 C ATOM 558 CG2 VAL A 42 8.020 2.569 4.265 1.00 0.00 C ATOM 0 H VAL A 42 6.180 3.710 3.659 1.00 0.00 H new ATOM 0 HA VAL A 42 7.216 5.689 5.363 1.00 0.00 H new ATOM 0 HB VAL A 42 9.114 3.930 5.490 1.00 0.00 H new ATOM 0 HG11 VAL A 42 7.703 2.544 6.969 1.00 0.00 H new ATOM 0 HG12 VAL A 42 7.416 4.284 7.210 1.00 0.00 H new ATOM 0 HG13 VAL A 42 6.249 3.310 6.285 1.00 0.00 H new ATOM 0 HG21 VAL A 42 8.404 1.680 4.765 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.989 2.395 3.956 1.00 0.00 H new ATOM 0 HG23 VAL A 42 8.630 2.784 3.388 1.00 0.00 H new ATOM 568 N GLU A 43 8.828 5.294 2.541 1.00 0.00 N ATOM 569 CA GLU A 43 9.814 5.902 1.665 1.00 0.00 C ATOM 570 C GLU A 43 9.508 7.389 1.473 1.00 0.00 C ATOM 571 O GLU A 43 10.419 8.216 1.447 1.00 0.00 O ATOM 572 CB GLU A 43 9.876 5.177 0.319 1.00 0.00 C ATOM 573 CG GLU A 43 11.034 4.177 0.287 1.00 0.00 C ATOM 574 CD GLU A 43 11.513 3.938 -1.145 1.00 0.00 C ATOM 575 OE1 GLU A 43 11.197 4.731 -2.045 1.00 0.00 O ATOM 576 OE2 GLU A 43 12.240 2.885 -1.309 1.00 0.00 O ATOM 0 H GLU A 43 8.341 4.491 2.142 1.00 0.00 H new ATOM 0 HA GLU A 43 10.793 5.809 2.135 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.936 4.656 0.139 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.996 5.904 -0.484 1.00 0.00 H new ATOM 0 HG2 GLU A 43 11.859 4.552 0.892 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.716 3.233 0.730 1.00 0.00 H new ATOM 582 N SER A 44 8.223 7.683 1.343 1.00 0.00 N ATOM 583 CA SER A 44 7.785 9.056 1.154 1.00 0.00 C ATOM 584 C SER A 44 7.483 9.700 2.508 1.00 0.00 C ATOM 585 O SER A 44 6.472 10.384 2.663 1.00 0.00 O ATOM 586 CB SER A 44 6.553 9.122 0.249 1.00 0.00 C ATOM 587 OG SER A 44 6.749 10.001 -0.856 1.00 0.00 O ATOM 0 H SER A 44 7.471 6.994 1.365 1.00 0.00 H new ATOM 0 HA SER A 44 8.590 9.607 0.668 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.320 8.123 -0.119 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.694 9.456 0.830 1.00 0.00 H new ATOM 0 HG SER A 44 5.941 10.014 -1.411 1.00 0.00 H new ATOM 592 N ASN A 45 8.378 9.460 3.455 1.00 0.00 N ATOM 593 CA ASN A 45 8.220 10.007 4.792 1.00 0.00 C ATOM 594 C ASN A 45 6.811 9.698 5.302 1.00 0.00 C ATOM 595 O ASN A 45 6.300 10.388 6.182 1.00 0.00 O ATOM 596 CB ASN A 45 8.398 11.527 4.788 1.00 0.00 C ATOM 597 CG ASN A 45 9.536 11.948 5.721 1.00 0.00 C ATOM 598 OD1 ASN A 45 10.703 11.915 5.371 1.00 0.00 O ATOM 599 ND2 ASN A 45 9.130 12.346 6.923 1.00 0.00 N ATOM 0 H ASN A 45 9.216 8.894 3.323 1.00 0.00 H new ATOM 0 HA ASN A 45 8.977 9.556 5.433 1.00 0.00 H new ATOM 0 HB2 ASN A 45 8.608 11.870 3.775 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.470 12.006 5.101 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.813 12.649 7.618 1.00 0.00 H new ATOM 0 HD22 ASN A 45 8.136 12.349 7.150 1.00 0.00 H new ATOM 605 N GLY A 46 6.225 8.657 4.728 1.00 0.00 N ATOM 606 CA GLY A 46 4.885 8.248 5.114 1.00 0.00 C ATOM 607 C GLY A 46 3.853 9.308 4.724 1.00 0.00 C ATOM 608 O GLY A 46 2.832 9.461 5.393 1.00 0.00 O ATOM 0 H GLY A 46 6.653 8.085 4.000 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.638 7.301 4.634 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.849 8.079 6.190 1.00 0.00 H new ATOM 612 N THR A 47 4.155 10.012 3.644 1.00 0.00 N ATOM 613 CA THR A 47 3.266 11.054 3.156 1.00 0.00 C ATOM 614 C THR A 47 2.255 10.473 2.167 1.00 0.00 C ATOM 615 O THR A 47 1.169 11.022 1.988 1.00 0.00 O ATOM 616 CB THR A 47 4.128 12.169 2.559 1.00 0.00 C ATOM 617 OG1 THR A 47 3.217 13.249 2.373 1.00 0.00 O ATOM 618 CG2 THR A 47 4.613 11.842 1.146 1.00 0.00 C ATOM 0 H THR A 47 5.003 9.882 3.092 1.00 0.00 H new ATOM 0 HA THR A 47 2.673 11.479 3.966 1.00 0.00 H new ATOM 0 HB THR A 47 4.988 12.348 3.204 1.00 0.00 H new ATOM 0 HG1 THR A 47 3.692 14.016 1.990 1.00 0.00 H new ATOM 0 HG21 THR A 47 5.220 12.666 0.770 1.00 0.00 H new ATOM 0 HG22 THR A 47 5.211 10.931 1.168 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.754 11.696 0.491 1.00 0.00 H new ATOM 626 N LEU A 48 2.648 9.367 1.549 1.00 0.00 N ATOM 627 CA LEU A 48 1.788 8.705 0.583 1.00 0.00 C ATOM 628 C LEU A 48 0.613 8.054 1.313 1.00 0.00 C ATOM 629 O LEU A 48 0.803 7.374 2.321 1.00 0.00 O ATOM 630 CB LEU A 48 2.598 7.729 -0.274 1.00 0.00 C ATOM 631 CG LEU A 48 1.815 6.567 -0.886 1.00 0.00 C ATOM 632 CD1 LEU A 48 0.830 7.066 -1.944 1.00 0.00 C ATOM 633 CD2 LEU A 48 2.762 5.501 -1.443 1.00 0.00 C ATOM 0 H LEU A 48 3.550 8.914 1.699 1.00 0.00 H new ATOM 0 HA LEU A 48 1.367 9.431 -0.113 1.00 0.00 H new ATOM 0 HB2 LEU A 48 3.069 8.290 -1.082 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.401 7.318 0.339 1.00 0.00 H new ATOM 0 HG LEU A 48 1.229 6.097 -0.096 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.286 6.219 -2.363 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.125 7.759 -1.486 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.376 7.575 -2.738 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.180 4.686 -1.872 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.393 5.942 -2.215 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.389 5.115 -0.639 1.00 0.00 H new ATOM 644 N THR A 49 -0.577 8.284 0.778 1.00 0.00 N ATOM 645 CA THR A 49 -1.783 7.727 1.367 1.00 0.00 C ATOM 646 C THR A 49 -2.481 6.798 0.373 1.00 0.00 C ATOM 647 O THR A 49 -2.357 6.971 -0.839 1.00 0.00 O ATOM 648 CB THR A 49 -2.662 8.890 1.832 1.00 0.00 C ATOM 649 OG1 THR A 49 -2.831 9.687 0.663 1.00 0.00 O ATOM 650 CG2 THR A 49 -1.938 9.816 2.812 1.00 0.00 C ATOM 0 H THR A 49 -0.732 8.849 -0.057 1.00 0.00 H new ATOM 0 HA THR A 49 -1.551 7.109 2.234 1.00 0.00 H new ATOM 0 HB THR A 49 -3.564 8.497 2.302 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.391 10.463 0.874 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.606 10.624 3.110 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.637 9.250 3.693 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.054 10.235 2.331 1.00 0.00 H new ATOM 658 N LEU A 50 -3.202 5.830 0.922 1.00 0.00 N ATOM 659 CA LEU A 50 -3.920 4.873 0.098 1.00 0.00 C ATOM 660 C LEU A 50 -5.159 5.546 -0.496 1.00 0.00 C ATOM 661 O LEU A 50 -6.012 6.043 0.238 1.00 0.00 O ATOM 662 CB LEU A 50 -4.232 3.606 0.898 1.00 0.00 C ATOM 663 CG LEU A 50 -5.099 2.564 0.191 1.00 0.00 C ATOM 664 CD1 LEU A 50 -4.318 1.865 -0.924 1.00 0.00 C ATOM 665 CD2 LEU A 50 -5.683 1.565 1.193 1.00 0.00 C ATOM 0 H LEU A 50 -3.304 5.689 1.927 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.301 4.550 -0.739 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.289 3.136 1.178 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.730 3.897 1.823 1.00 0.00 H new ATOM 0 HG LEU A 50 -5.938 3.080 -0.277 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -4.958 1.129 -1.410 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.991 2.603 -1.657 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.447 1.365 -0.500 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -6.295 0.835 0.664 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.872 1.052 1.710 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.298 2.096 1.920 1.00 0.00 H new ATOM 676 N SER A 51 -5.219 5.541 -1.820 1.00 0.00 N ATOM 677 CA SER A 51 -6.339 6.145 -2.521 1.00 0.00 C ATOM 678 C SER A 51 -7.527 5.181 -2.536 1.00 0.00 C ATOM 679 O SER A 51 -8.627 5.538 -2.117 1.00 0.00 O ATOM 680 CB SER A 51 -5.950 6.533 -3.949 1.00 0.00 C ATOM 681 OG SER A 51 -6.144 7.923 -4.196 1.00 0.00 O ATOM 0 H SER A 51 -4.510 5.128 -2.426 1.00 0.00 H new ATOM 0 HA SER A 51 -6.624 7.054 -1.992 1.00 0.00 H new ATOM 0 HB2 SER A 51 -4.905 6.276 -4.123 1.00 0.00 H new ATOM 0 HB3 SER A 51 -6.542 5.953 -4.657 1.00 0.00 H new ATOM 0 HG SER A 51 -5.883 8.131 -5.117 1.00 0.00 H new ATOM 686 N HIS A 52 -7.265 3.978 -3.026 1.00 0.00 N ATOM 687 CA HIS A 52 -8.300 2.960 -3.103 1.00 0.00 C ATOM 688 C HIS A 52 -7.660 1.597 -3.376 1.00 0.00 C ATOM 689 O HIS A 52 -6.443 1.498 -3.524 1.00 0.00 O ATOM 690 CB HIS A 52 -9.358 3.338 -4.141 1.00 0.00 C ATOM 691 CG HIS A 52 -8.875 3.248 -5.570 1.00 0.00 C ATOM 692 ND1 HIS A 52 -8.939 2.081 -6.311 1.00 0.00 N ATOM 693 CD2 HIS A 52 -8.321 4.192 -6.384 1.00 0.00 C ATOM 694 CE1 HIS A 52 -8.443 2.324 -7.515 1.00 0.00 C ATOM 695 NE2 HIS A 52 -8.060 3.632 -7.558 1.00 0.00 N ATOM 0 H HIS A 52 -6.352 3.685 -3.373 1.00 0.00 H new ATOM 0 HA HIS A 52 -8.821 2.893 -2.148 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -10.222 2.685 -4.018 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -9.697 4.355 -3.946 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -9.306 1.186 -5.986 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -8.128 5.221 -6.118 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -8.357 1.611 -8.322 1.00 0.00 H new ATOM 703 N PHE A 53 -8.509 0.582 -3.434 1.00 0.00 N ATOM 704 CA PHE A 53 -8.041 -0.770 -3.687 1.00 0.00 C ATOM 705 C PHE A 53 -8.240 -1.154 -5.155 1.00 0.00 C ATOM 706 O PHE A 53 -9.033 -0.532 -5.861 1.00 0.00 O ATOM 707 CB PHE A 53 -8.879 -1.704 -2.811 1.00 0.00 C ATOM 708 CG PHE A 53 -8.338 -1.876 -1.390 1.00 0.00 C ATOM 709 CD1 PHE A 53 -7.048 -2.257 -1.195 1.00 0.00 C ATOM 710 CD2 PHE A 53 -9.148 -1.646 -0.322 1.00 0.00 C ATOM 711 CE1 PHE A 53 -6.546 -2.417 0.124 1.00 0.00 C ATOM 712 CE2 PHE A 53 -8.647 -1.806 0.997 1.00 0.00 C ATOM 713 CZ PHE A 53 -7.355 -2.188 1.192 1.00 0.00 C ATOM 0 H PHE A 53 -9.518 0.668 -3.310 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.977 -0.844 -3.461 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -9.897 -1.318 -2.757 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -8.933 -2.682 -3.289 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -6.404 -2.438 -2.043 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -10.173 -1.342 -0.477 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -5.521 -2.721 0.278 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -9.291 -1.625 1.845 1.00 0.00 H new ATOM 0 HZ PHE A 53 -6.973 -2.309 2.195 1.00 0.00 H new ATOM 722 N GLY A 54 -7.506 -2.175 -5.571 1.00 0.00 N ATOM 723 CA GLY A 54 -7.592 -2.649 -6.942 1.00 0.00 C ATOM 724 C GLY A 54 -6.867 -1.697 -7.897 1.00 0.00 C ATOM 725 O GLY A 54 -6.757 -0.503 -7.623 1.00 0.00 O ATOM 0 H GLY A 54 -6.849 -2.688 -4.983 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -7.155 -3.645 -7.014 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -8.638 -2.737 -7.235 1.00 0.00 H new ATOM 729 N LYS A 55 -6.392 -2.262 -8.997 1.00 0.00 N ATOM 730 CA LYS A 55 -5.682 -1.478 -9.994 1.00 0.00 C ATOM 731 C LYS A 55 -6.378 -0.128 -10.165 1.00 0.00 C ATOM 732 O LYS A 55 -7.605 -0.058 -10.211 1.00 0.00 O ATOM 733 CB LYS A 55 -5.543 -2.269 -11.297 1.00 0.00 C ATOM 734 CG LYS A 55 -4.699 -3.528 -11.087 1.00 0.00 C ATOM 735 CD LYS A 55 -3.226 -3.259 -11.403 1.00 0.00 C ATOM 736 CE LYS A 55 -2.951 -3.406 -12.902 1.00 0.00 C ATOM 737 NZ LYS A 55 -2.463 -2.128 -13.466 1.00 0.00 N ATOM 0 H LYS A 55 -6.485 -3.253 -9.220 1.00 0.00 H new ATOM 0 HA LYS A 55 -4.664 -1.272 -9.663 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -6.531 -2.546 -11.665 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -5.083 -1.641 -12.060 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -4.797 -3.868 -10.056 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.071 -4.330 -11.724 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.958 -2.254 -11.077 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.598 -3.953 -10.845 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.211 -4.189 -13.067 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -3.861 -3.714 -13.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -2.281 -2.244 -14.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -3.182 -1.389 -13.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.583 -1.851 -12.987 1.00 0.00 H new ATOM 747 N CYS A 56 -5.565 0.914 -10.256 1.00 0.00 N ATOM 748 CA CYS A 56 -6.087 2.260 -10.422 1.00 0.00 C ATOM 749 C CYS A 56 -7.243 2.207 -11.423 1.00 0.00 C ATOM 750 O CYS A 56 -7.353 3.066 -12.296 1.00 0.00 O ATOM 751 CB CYS A 56 -4.998 3.240 -10.860 1.00 0.00 C ATOM 752 SG CYS A 56 -4.515 4.468 -9.592 1.00 0.00 S ATOM 0 H CYS A 56 -4.548 0.853 -10.218 1.00 0.00 H new ATOM 0 HA CYS A 56 -6.453 2.631 -9.465 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.114 2.673 -11.151 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.342 3.771 -11.747 1.00 0.00 H new