USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 284 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 THR OG1 : rot -118:sc= -0.228 USER MOD Set 1.2: A 14 GLN : amide:sc= -3.79! C(o=-4!,f=-11!) USER MOD Set 2.1: A 4 HIS : no HE2:sc= -7.39! C(o=-13!,f=-18!) USER MOD Set 2.2: A 6 ASN : amide:sc= -5.97! C(o=-13!,f=-18!) USER MOD Single : A 11 SER OG : rot 180:sc= -0.033 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 HIS : no HE2:sc= -19.3! C(o=-19!,f=-19!) USER MOD Single : A 20 THR OG1 : rot 77:sc= 0.795 USER MOD Single : A 26 GLN :FLIP amide:sc= -3.06! C(o=-3.9!,f=-3.1!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.516 X(o=-0.52,f=-0.3) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot -144:sc= -1.13! USER MOD Single : A 45 HIS : no HD1:sc= -0.385 X(o=-0.39,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 44 N HIS A 4 0.271 13.855 4.745 1.00 0.00 N ATOM 45 CA HIS A 4 -1.032 14.149 4.172 1.00 0.00 C ATOM 46 C HIS A 4 -1.513 12.952 3.350 1.00 0.00 C ATOM 47 O HIS A 4 -2.504 12.311 3.700 1.00 0.00 O ATOM 48 CB HIS A 4 -0.990 15.446 3.362 1.00 0.00 C ATOM 49 CG HIS A 4 -2.327 15.861 2.797 1.00 0.00 C ATOM 50 ND1 HIS A 4 -2.923 17.074 3.093 1.00 0.00 N ATOM 51 CD2 HIS A 4 -3.178 15.211 1.951 1.00 0.00 C ATOM 52 CE1 HIS A 4 -4.079 17.141 2.451 1.00 0.00 C ATOM 53 NE2 HIS A 4 -4.236 15.986 1.743 1.00 0.00 N ATOM 0 HA HIS A 4 -1.756 14.312 4.971 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.611 16.247 3.997 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -0.282 15.327 2.542 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -2.537 17.795 3.703 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.018 14.232 1.523 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -4.776 17.966 2.482 1.00 0.00 H new ATOM 61 N PHE A 5 -0.789 12.685 2.273 1.00 0.00 N ATOM 62 CA PHE A 5 -1.129 11.576 1.398 1.00 0.00 C ATOM 63 C PHE A 5 -2.525 11.760 0.797 1.00 0.00 C ATOM 64 O PHE A 5 -3.473 12.086 1.509 1.00 0.00 O ATOM 65 CB PHE A 5 -1.120 10.309 2.256 1.00 0.00 C ATOM 66 CG PHE A 5 -2.251 9.331 1.934 1.00 0.00 C ATOM 67 CD1 PHE A 5 -2.483 8.960 0.647 1.00 0.00 C ATOM 68 CD2 PHE A 5 -3.024 8.832 2.936 1.00 0.00 C ATOM 69 CE1 PHE A 5 -3.533 8.051 0.347 1.00 0.00 C ATOM 70 CE2 PHE A 5 -4.074 7.923 2.637 1.00 0.00 C ATOM 71 CZ PHE A 5 -4.306 7.552 1.349 1.00 0.00 C ATOM 0 H PHE A 5 0.032 13.218 1.986 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.414 11.517 0.578 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.165 9.800 2.124 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.187 10.593 3.306 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.869 9.356 -0.148 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.840 9.127 3.958 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.717 7.756 -0.676 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.688 7.527 3.432 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.104 6.861 1.122 1.00 0.00 H new ATOM 81 N ASN A 6 -2.606 11.543 -0.508 1.00 0.00 N ATOM 82 CA ASN A 6 -3.869 11.681 -1.212 1.00 0.00 C ATOM 83 C ASN A 6 -3.905 10.697 -2.384 1.00 0.00 C ATOM 84 O ASN A 6 -2.901 10.507 -3.070 1.00 0.00 O ATOM 85 CB ASN A 6 -4.034 13.093 -1.776 1.00 0.00 C ATOM 86 CG ASN A 6 -3.997 14.138 -0.659 1.00 0.00 C ATOM 87 OD1 ASN A 6 -3.096 14.954 -0.566 1.00 0.00 O ATOM 88 ND2 ASN A 6 -5.025 14.066 0.182 1.00 0.00 N ATOM 0 H ASN A 6 -1.817 11.273 -1.096 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.673 11.479 -0.504 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -3.240 13.296 -2.495 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -4.979 13.165 -2.315 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.092 14.719 0.962 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -5.746 13.357 0.046 1.00 0.00 H new ATOM 95 N ASP A 7 -5.071 10.098 -2.576 1.00 0.00 N ATOM 96 CA ASP A 7 -5.250 9.139 -3.652 1.00 0.00 C ATOM 97 C ASP A 7 -4.048 8.194 -3.694 1.00 0.00 C ATOM 98 O ASP A 7 -3.242 8.168 -2.765 1.00 0.00 O ATOM 99 CB ASP A 7 -5.344 9.843 -5.008 1.00 0.00 C ATOM 100 CG ASP A 7 -5.929 11.256 -4.963 1.00 0.00 C ATOM 101 OD1 ASP A 7 -6.661 11.511 -3.932 1.00 0.00 O ATOM 102 OD2 ASP A 7 -5.696 12.072 -5.867 1.00 0.00 O ATOM 0 H ASP A 7 -5.901 10.258 -2.005 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.174 8.592 -3.464 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.347 9.893 -5.445 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.954 9.234 -5.675 1.00 0.00 H new ATOM 107 N CYS A 8 -3.964 7.441 -4.781 1.00 0.00 N ATOM 108 CA CYS A 8 -2.873 6.497 -4.954 1.00 0.00 C ATOM 109 C CYS A 8 -2.991 5.879 -6.349 1.00 0.00 C ATOM 110 O CYS A 8 -4.089 5.559 -6.799 1.00 0.00 O ATOM 111 CB CYS A 8 -2.867 5.431 -3.857 1.00 0.00 C ATOM 112 SG CYS A 8 -4.519 4.991 -3.204 1.00 0.00 S ATOM 0 H CYS A 8 -4.633 7.465 -5.550 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.920 7.019 -4.867 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.395 4.530 -4.248 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.248 5.783 -3.032 1.00 0.00 H new ATOM 117 N PRO A 9 -1.812 5.726 -7.011 1.00 0.00 N ATOM 118 CA PRO A 9 -1.772 5.153 -8.346 1.00 0.00 C ATOM 119 C PRO A 9 -1.982 3.638 -8.298 1.00 0.00 C ATOM 120 O PRO A 9 -2.268 3.080 -7.240 1.00 0.00 O ATOM 121 CB PRO A 9 -0.415 5.548 -8.903 1.00 0.00 C ATOM 122 CG PRO A 9 0.435 5.926 -7.702 1.00 0.00 C ATOM 123 CD PRO A 9 -0.492 6.095 -6.509 1.00 0.00 C ATOM 0 HA PRO A 9 -2.573 5.522 -8.987 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.035 4.724 -9.456 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.506 6.385 -9.596 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.178 5.154 -7.502 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.980 6.850 -7.896 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.191 5.455 -5.679 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.481 7.121 -6.141 1.00 0.00 H new ATOM 131 N ASP A 10 -1.830 3.015 -9.457 1.00 0.00 N ATOM 132 CA ASP A 10 -1.999 1.575 -9.561 1.00 0.00 C ATOM 133 C ASP A 10 -0.862 0.993 -10.404 1.00 0.00 C ATOM 134 O ASP A 10 -0.227 0.018 -10.005 1.00 0.00 O ATOM 135 CB ASP A 10 -3.322 1.223 -10.244 1.00 0.00 C ATOM 136 CG ASP A 10 -3.655 -0.270 -10.279 1.00 0.00 C ATOM 137 OD1 ASP A 10 -3.463 -0.990 -9.288 1.00 0.00 O ATOM 138 OD2 ASP A 10 -4.136 -0.695 -11.398 1.00 0.00 O ATOM 0 H ASP A 10 -1.592 3.481 -10.333 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.993 1.161 -8.553 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.129 1.748 -9.732 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.296 1.598 -11.267 1.00 0.00 H new ATOM 143 N SER A 11 -0.642 1.614 -11.552 1.00 0.00 N ATOM 144 CA SER A 11 0.406 1.169 -12.455 1.00 0.00 C ATOM 145 C SER A 11 1.771 1.291 -11.772 1.00 0.00 C ATOM 146 O SER A 11 2.506 2.246 -12.013 1.00 0.00 O ATOM 147 CB SER A 11 0.390 1.973 -13.757 1.00 0.00 C ATOM 148 OG SER A 11 1.581 1.782 -14.517 1.00 0.00 O ATOM 0 H SER A 11 -1.171 2.422 -11.879 1.00 0.00 H new ATOM 0 HA SER A 11 0.223 0.124 -12.704 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.473 1.678 -14.355 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.272 3.032 -13.528 1.00 0.00 H new ATOM 0 HG SER A 11 1.532 2.310 -15.341 1.00 0.00 H new ATOM 154 N HIS A 12 2.067 0.308 -10.934 1.00 0.00 N ATOM 155 CA HIS A 12 3.330 0.294 -10.215 1.00 0.00 C ATOM 156 C HIS A 12 3.422 1.529 -9.316 1.00 0.00 C ATOM 157 O HIS A 12 3.198 2.650 -9.770 1.00 0.00 O ATOM 158 CB HIS A 12 4.506 0.177 -11.186 1.00 0.00 C ATOM 159 CG HIS A 12 4.962 -1.242 -11.431 1.00 0.00 C ATOM 160 ND1 HIS A 12 5.791 -1.924 -10.558 1.00 0.00 N ATOM 161 CD2 HIS A 12 4.696 -2.098 -12.458 1.00 0.00 C ATOM 162 CE1 HIS A 12 6.007 -3.136 -11.048 1.00 0.00 C ATOM 163 NE2 HIS A 12 5.328 -3.241 -12.226 1.00 0.00 N ATOM 0 H HIS A 12 1.455 -0.484 -10.737 1.00 0.00 H new ATOM 0 HA HIS A 12 3.378 -0.585 -9.572 1.00 0.00 H new ATOM 0 HB2 HIS A 12 4.224 0.626 -12.138 1.00 0.00 H new ATOM 0 HB3 HIS A 12 5.344 0.755 -10.797 1.00 0.00 H new ATOM 0 HD2 HIS A 12 4.076 -1.882 -13.315 1.00 0.00 H new ATOM 0 HE1 HIS A 12 6.614 -3.905 -10.594 1.00 0.00 H new ATOM 0 HE2 HIS A 12 5.309 -4.063 -12.829 1.00 0.00 H new ATOM 171 N THR A 13 3.754 1.281 -8.058 1.00 0.00 N ATOM 172 CA THR A 13 3.879 2.358 -7.091 1.00 0.00 C ATOM 173 C THR A 13 3.939 1.795 -5.669 1.00 0.00 C ATOM 174 O THR A 13 4.994 1.804 -5.038 1.00 0.00 O ATOM 175 CB THR A 13 2.718 3.329 -7.312 1.00 0.00 C ATOM 176 OG1 THR A 13 2.455 3.857 -6.015 1.00 0.00 O ATOM 177 CG2 THR A 13 1.420 2.613 -7.692 1.00 0.00 C ATOM 0 H THR A 13 3.940 0.350 -7.686 1.00 0.00 H new ATOM 0 HA THR A 13 4.811 2.906 -7.229 1.00 0.00 H new ATOM 0 HB THR A 13 2.984 4.040 -8.095 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.543 3.620 -5.744 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.628 3.348 -7.837 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.570 2.054 -8.615 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.136 1.927 -6.894 1.00 0.00 H new ATOM 185 N GLN A 14 2.792 1.318 -5.207 1.00 0.00 N ATOM 186 CA GLN A 14 2.700 0.752 -3.872 1.00 0.00 C ATOM 187 C GLN A 14 2.743 -0.776 -3.939 1.00 0.00 C ATOM 188 O GLN A 14 2.980 -1.439 -2.931 1.00 0.00 O ATOM 189 CB GLN A 14 1.436 1.233 -3.158 1.00 0.00 C ATOM 190 CG GLN A 14 0.182 0.849 -3.944 1.00 0.00 C ATOM 191 CD GLN A 14 -0.171 1.923 -4.975 1.00 0.00 C ATOM 192 OE1 GLN A 14 0.124 3.095 -4.814 1.00 0.00 O ATOM 193 NE2 GLN A 14 -0.816 1.458 -6.041 1.00 0.00 N ATOM 0 H GLN A 14 1.919 1.312 -5.734 1.00 0.00 H new ATOM 0 HA GLN A 14 3.558 1.096 -3.294 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.391 0.799 -2.159 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.474 2.315 -3.033 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.342 -0.104 -4.447 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.653 0.711 -3.258 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.032 0.464 -6.113 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.095 2.096 -6.787 1.00 0.00 H new ATOM 202 N PHE A 15 2.511 -1.291 -5.138 1.00 0.00 N ATOM 203 CA PHE A 15 2.520 -2.728 -5.351 1.00 0.00 C ATOM 204 C PHE A 15 1.793 -3.455 -4.216 1.00 0.00 C ATOM 205 O PHE A 15 2.358 -3.656 -3.142 1.00 0.00 O ATOM 206 CB PHE A 15 3.985 -3.169 -5.367 1.00 0.00 C ATOM 207 CG PHE A 15 4.973 -2.054 -5.018 1.00 0.00 C ATOM 208 CD1 PHE A 15 5.473 -1.257 -6.000 1.00 0.00 C ATOM 209 CD2 PHE A 15 5.353 -1.861 -3.727 1.00 0.00 C ATOM 210 CE1 PHE A 15 6.391 -0.222 -5.676 1.00 0.00 C ATOM 211 CE2 PHE A 15 6.271 -0.827 -3.403 1.00 0.00 C ATOM 212 CZ PHE A 15 6.770 -0.029 -4.385 1.00 0.00 C ATOM 0 H PHE A 15 2.316 -0.738 -5.972 1.00 0.00 H new ATOM 0 HA PHE A 15 2.013 -2.969 -6.285 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.115 -3.990 -4.661 1.00 0.00 H new ATOM 0 HB3 PHE A 15 4.226 -3.558 -6.356 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.172 -1.411 -7.026 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.956 -2.494 -2.947 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.788 0.411 -6.456 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.573 -0.674 -2.377 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.467 0.758 -4.139 1.00 0.00 H new ATOM 222 N CYS A 16 0.553 -3.827 -4.494 1.00 0.00 N ATOM 223 CA CYS A 16 -0.256 -4.527 -3.511 1.00 0.00 C ATOM 224 C CYS A 16 -1.442 -5.169 -4.233 1.00 0.00 C ATOM 225 O CYS A 16 -2.152 -4.501 -4.982 1.00 0.00 O ATOM 226 CB CYS A 16 -0.710 -3.594 -2.386 1.00 0.00 C ATOM 227 SG CYS A 16 -0.679 -1.814 -2.806 1.00 0.00 S ATOM 0 H CYS A 16 0.088 -3.657 -5.386 1.00 0.00 H new ATOM 0 HA CYS A 16 0.340 -5.304 -3.033 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.724 -3.866 -2.094 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.073 -3.759 -1.517 1.00 0.00 H new ATOM 232 N PHE A 17 -1.620 -6.458 -3.982 1.00 0.00 N ATOM 233 CA PHE A 17 -2.707 -7.197 -4.600 1.00 0.00 C ATOM 234 C PHE A 17 -3.954 -7.181 -3.714 1.00 0.00 C ATOM 235 O PHE A 17 -5.034 -7.579 -4.147 1.00 0.00 O ATOM 236 CB PHE A 17 -2.230 -8.642 -4.760 1.00 0.00 C ATOM 237 CG PHE A 17 -2.381 -9.193 -6.180 1.00 0.00 C ATOM 238 CD1 PHE A 17 -3.617 -9.467 -6.676 1.00 0.00 C ATOM 239 CD2 PHE A 17 -1.277 -9.409 -6.946 1.00 0.00 C ATOM 240 CE1 PHE A 17 -3.757 -9.978 -7.994 1.00 0.00 C ATOM 241 CE2 PHE A 17 -1.418 -9.920 -8.263 1.00 0.00 C ATOM 242 CZ PHE A 17 -2.654 -10.193 -8.759 1.00 0.00 C ATOM 0 H PHE A 17 -1.029 -7.009 -3.359 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.967 -6.745 -5.557 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.182 -8.702 -4.467 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.790 -9.277 -4.073 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -4.493 -9.296 -6.068 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.295 -9.192 -6.552 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.739 -10.195 -8.388 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.542 -10.092 -8.871 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.760 -10.581 -9.761 1.00 0.00 H new ATOM 252 N HIS A 18 -3.764 -6.715 -2.488 1.00 0.00 N ATOM 253 CA HIS A 18 -4.861 -6.640 -1.537 1.00 0.00 C ATOM 254 C HIS A 18 -4.414 -5.857 -0.301 1.00 0.00 C ATOM 255 O HIS A 18 -4.039 -6.447 0.711 1.00 0.00 O ATOM 256 CB HIS A 18 -5.381 -8.038 -1.198 1.00 0.00 C ATOM 257 CG HIS A 18 -4.324 -8.972 -0.657 1.00 0.00 C ATOM 258 ND1 HIS A 18 -4.522 -10.337 -0.536 1.00 0.00 N ATOM 259 CD2 HIS A 18 -3.060 -8.725 -0.210 1.00 0.00 C ATOM 260 CE1 HIS A 18 -3.420 -10.876 -0.036 1.00 0.00 C ATOM 261 NE2 HIS A 18 -2.516 -9.876 0.166 1.00 0.00 N ATOM 0 H HIS A 18 -2.867 -6.386 -2.131 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.698 -6.102 -1.982 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -6.182 -7.948 -0.464 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -5.817 -8.479 -2.094 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -5.372 -10.842 -0.789 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -2.582 -7.757 -0.169 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -3.265 -11.924 0.175 1.00 0.00 H new ATOM 269 N GLY A 19 -4.471 -4.539 -0.422 1.00 0.00 N ATOM 270 CA GLY A 19 -4.078 -3.669 0.674 1.00 0.00 C ATOM 271 C GLY A 19 -4.508 -2.224 0.408 1.00 0.00 C ATOM 272 O GLY A 19 -4.808 -1.861 -0.729 1.00 0.00 O ATOM 0 H GLY A 19 -4.783 -4.052 -1.262 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.528 -4.021 1.602 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.997 -3.712 0.808 1.00 0.00 H new ATOM 276 N THR A 20 -4.523 -1.439 1.474 1.00 0.00 N ATOM 277 CA THR A 20 -4.911 -0.042 1.371 1.00 0.00 C ATOM 278 C THR A 20 -3.780 0.779 0.748 1.00 0.00 C ATOM 279 O THR A 20 -2.675 0.827 1.284 1.00 0.00 O ATOM 280 CB THR A 20 -5.317 0.440 2.765 1.00 0.00 C ATOM 281 OG1 THR A 20 -5.275 -0.738 3.566 1.00 0.00 O ATOM 282 CG2 THR A 20 -6.780 0.882 2.828 1.00 0.00 C ATOM 0 H THR A 20 -4.273 -1.743 2.415 1.00 0.00 H new ATOM 0 HA THR A 20 -5.766 0.084 0.707 1.00 0.00 H new ATOM 0 HB THR A 20 -4.674 1.268 3.064 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.343 -0.958 3.776 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.016 1.215 3.839 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.943 1.702 2.129 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.425 0.045 2.561 1.00 0.00 H new ATOM 290 N CYS A 21 -4.098 1.407 -0.375 1.00 0.00 N ATOM 291 CA CYS A 21 -3.123 2.225 -1.076 1.00 0.00 C ATOM 292 C CYS A 21 -3.058 3.590 -0.388 1.00 0.00 C ATOM 293 O CYS A 21 -4.089 4.174 -0.059 1.00 0.00 O ATOM 294 CB CYS A 21 -3.456 2.351 -2.564 1.00 0.00 C ATOM 295 SG CYS A 21 -4.962 3.320 -2.934 1.00 0.00 S ATOM 0 H CYS A 21 -5.017 1.366 -0.816 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.144 1.749 -1.029 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.610 2.812 -3.073 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.573 1.351 -2.982 1.00 0.00 H new ATOM 300 N ARG A 22 -1.835 4.060 -0.192 1.00 0.00 N ATOM 301 CA ARG A 22 -1.621 5.346 0.452 1.00 0.00 C ATOM 302 C ARG A 22 -0.325 5.984 -0.052 1.00 0.00 C ATOM 303 O ARG A 22 0.763 5.617 0.388 1.00 0.00 O ATOM 304 CB ARG A 22 -1.551 5.196 1.972 1.00 0.00 C ATOM 305 CG ARG A 22 -2.337 3.971 2.440 1.00 0.00 C ATOM 306 CD ARG A 22 -2.387 3.902 3.968 1.00 0.00 C ATOM 307 NE ARG A 22 -3.693 3.362 4.408 1.00 0.00 N ATOM 308 CZ ARG A 22 -3.898 2.750 5.594 1.00 0.00 C ATOM 309 NH1 ARG A 22 -3.443 3.320 6.695 1.00 0.00 N ATOM 310 NH2 ARG A 22 -4.559 1.575 5.654 1.00 0.00 N ATOM 0 H ARG A 22 -0.982 3.574 -0.468 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.466 5.987 0.201 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.511 5.106 2.284 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.950 6.092 2.448 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.351 4.011 2.041 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.875 3.066 2.047 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.580 3.270 4.338 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.234 4.895 4.390 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.488 3.458 3.776 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.946 4.209 6.641 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.589 2.871 7.599 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.908 1.142 4.799 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.709 1.120 6.554 1.00 0.00 H new ATOM 320 N PHE A 23 -0.484 6.925 -0.970 1.00 0.00 N ATOM 321 CA PHE A 23 0.660 7.617 -1.540 1.00 0.00 C ATOM 322 C PHE A 23 0.858 8.984 -0.881 1.00 0.00 C ATOM 323 O PHE A 23 0.090 9.912 -1.127 1.00 0.00 O ATOM 324 CB PHE A 23 0.366 7.819 -3.028 1.00 0.00 C ATOM 325 CG PHE A 23 1.517 8.455 -3.809 1.00 0.00 C ATOM 326 CD1 PHE A 23 2.518 7.676 -4.299 1.00 0.00 C ATOM 327 CD2 PHE A 23 1.541 9.800 -4.011 1.00 0.00 C ATOM 328 CE1 PHE A 23 3.587 8.266 -5.024 1.00 0.00 C ATOM 329 CE2 PHE A 23 2.610 10.390 -4.736 1.00 0.00 C ATOM 330 CZ PHE A 23 3.610 9.611 -5.228 1.00 0.00 C ATOM 0 H PHE A 23 -1.388 7.225 -1.334 1.00 0.00 H new ATOM 0 HA PHE A 23 1.566 7.032 -1.380 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.127 6.854 -3.475 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.520 8.446 -3.131 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.500 6.608 -4.137 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.747 10.419 -3.620 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.382 7.647 -5.413 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.629 11.458 -4.897 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.422 10.060 -5.781 1.00 0.00 H new ATOM 340 N LEU A 24 1.892 9.064 -0.057 1.00 0.00 N ATOM 341 CA LEU A 24 2.201 10.301 0.638 1.00 0.00 C ATOM 342 C LEU A 24 2.689 11.341 -0.371 1.00 0.00 C ATOM 343 O LEU A 24 3.888 11.592 -0.481 1.00 0.00 O ATOM 344 CB LEU A 24 3.186 10.044 1.780 1.00 0.00 C ATOM 345 CG LEU A 24 3.071 8.683 2.471 1.00 0.00 C ATOM 346 CD1 LEU A 24 4.318 7.832 2.216 1.00 0.00 C ATOM 347 CD2 LEU A 24 2.785 8.849 3.965 1.00 0.00 C ATOM 0 H LEU A 24 2.527 8.291 0.145 1.00 0.00 H new ATOM 0 HA LEU A 24 1.304 10.707 1.107 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.199 10.147 1.390 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.053 10.823 2.531 1.00 0.00 H new ATOM 0 HG LEU A 24 2.224 8.150 2.039 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.211 6.870 2.718 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.436 7.671 1.144 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.196 8.348 2.604 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.708 7.867 4.432 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.596 9.410 4.431 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.847 9.389 4.098 1.00 0.00 H new ATOM 359 N VAL A 25 1.734 11.920 -1.085 1.00 0.00 N ATOM 360 CA VAL A 25 2.051 12.927 -2.083 1.00 0.00 C ATOM 361 C VAL A 25 3.108 13.880 -1.521 1.00 0.00 C ATOM 362 O VAL A 25 4.030 14.279 -2.232 1.00 0.00 O ATOM 363 CB VAL A 25 0.774 13.646 -2.526 1.00 0.00 C ATOM 364 CG1 VAL A 25 0.580 14.948 -1.748 1.00 0.00 C ATOM 365 CG2 VAL A 25 0.787 13.903 -4.034 1.00 0.00 C ATOM 0 H VAL A 25 0.740 11.710 -0.992 1.00 0.00 H new ATOM 0 HA VAL A 25 2.472 12.462 -2.974 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.072 12.996 -2.304 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.334 15.439 -2.082 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.505 14.728 -0.683 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.430 15.607 -1.923 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.131 14.415 -4.324 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.645 14.524 -4.290 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.856 12.953 -4.564 1.00 0.00 H new ATOM 375 N GLN A 26 2.941 14.217 -0.251 1.00 0.00 N ATOM 376 CA GLN A 26 3.869 15.115 0.414 1.00 0.00 C ATOM 377 C GLN A 26 5.309 14.647 0.196 1.00 0.00 C ATOM 378 O GLN A 26 6.204 15.461 -0.023 1.00 0.00 O ATOM 379 CB GLN A 26 3.549 15.229 1.905 1.00 0.00 C ATOM 380 CG GLN A 26 2.071 15.555 2.126 1.00 0.00 C ATOM 381 CD GLN A 26 1.902 16.945 2.743 1.00 0.00 C ATOM 382 OE1 GLN A 26 0.721 17.506 2.497 1.00 0.00 O flip ATOM 383 NE2 GLN A 26 2.784 17.473 3.400 1.00 0.00 N flip ATOM 0 H GLN A 26 2.176 13.884 0.336 1.00 0.00 H new ATOM 0 HA GLN A 26 3.760 16.107 -0.024 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.797 14.294 2.406 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.167 16.006 2.355 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.539 15.508 1.176 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.624 14.806 2.780 1.00 0.00 H new ATOM 0 HE21 GLN A 26 3.668 16.987 3.551 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.637 18.401 3.798 1.00 0.00 H new ATOM 392 N GLU A 27 5.487 13.335 0.265 1.00 0.00 N ATOM 393 CA GLU A 27 6.803 12.748 0.078 1.00 0.00 C ATOM 394 C GLU A 27 6.840 11.927 -1.213 1.00 0.00 C ATOM 395 O GLU A 27 7.802 11.205 -1.467 1.00 0.00 O ATOM 396 CB GLU A 27 7.199 11.892 1.283 1.00 0.00 C ATOM 397 CG GLU A 27 8.303 12.569 2.097 1.00 0.00 C ATOM 398 CD GLU A 27 9.571 12.745 1.259 1.00 0.00 C ATOM 399 OE1 GLU A 27 9.981 11.813 0.551 1.00 0.00 O ATOM 400 OE2 GLU A 27 10.135 13.901 1.361 1.00 0.00 O ATOM 0 H GLU A 27 4.742 12.663 0.448 1.00 0.00 H new ATOM 0 HA GLU A 27 7.530 13.556 -0.007 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.328 11.723 1.916 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.541 10.914 0.943 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.957 13.541 2.448 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.527 11.972 2.981 1.00 0.00 H new ATOM 407 N ASP A 28 5.780 12.066 -1.995 1.00 0.00 N ATOM 408 CA ASP A 28 5.679 11.346 -3.253 1.00 0.00 C ATOM 409 C ASP A 28 6.279 9.949 -3.086 1.00 0.00 C ATOM 410 O ASP A 28 7.049 9.495 -3.932 1.00 0.00 O ATOM 411 CB ASP A 28 6.451 12.064 -4.362 1.00 0.00 C ATOM 412 CG ASP A 28 5.778 12.045 -5.736 1.00 0.00 C ATOM 413 OD1 ASP A 28 4.680 12.591 -5.917 1.00 0.00 O ATOM 414 OD2 ASP A 28 6.436 11.427 -6.657 1.00 0.00 O ATOM 0 H ASP A 28 4.983 12.666 -1.782 1.00 0.00 H new ATOM 0 HA ASP A 28 4.625 11.290 -3.526 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.605 13.101 -4.064 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.437 11.608 -4.451 1.00 0.00 H new ATOM 419 N LYS A 29 5.905 9.306 -1.990 1.00 0.00 N ATOM 420 CA LYS A 29 6.397 7.970 -1.702 1.00 0.00 C ATOM 421 C LYS A 29 5.212 7.009 -1.582 1.00 0.00 C ATOM 422 O LYS A 29 4.249 7.291 -0.870 1.00 0.00 O ATOM 423 CB LYS A 29 7.302 7.987 -0.468 1.00 0.00 C ATOM 424 CG LYS A 29 8.691 8.525 -0.815 1.00 0.00 C ATOM 425 CD LYS A 29 9.784 7.558 -0.356 1.00 0.00 C ATOM 426 CE LYS A 29 9.846 7.486 1.171 1.00 0.00 C ATOM 427 NZ LYS A 29 11.231 7.219 1.622 1.00 0.00 N ATOM 0 H LYS A 29 5.267 9.686 -1.291 1.00 0.00 H new ATOM 0 HA LYS A 29 7.019 7.609 -2.521 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.852 8.605 0.309 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.389 6.979 -0.063 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.766 8.680 -1.891 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.837 9.496 -0.342 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.591 6.565 -0.763 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.748 7.881 -0.748 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.492 8.424 1.600 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.182 6.700 1.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.255 7.173 2.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.556 6.313 1.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.856 7.983 1.295 1.00 0.00 H new ATOM 440 N PRO A 30 5.325 5.865 -2.307 1.00 0.00 N ATOM 441 CA PRO A 30 4.274 4.861 -2.290 1.00 0.00 C ATOM 442 C PRO A 30 4.291 4.072 -0.978 1.00 0.00 C ATOM 443 O PRO A 30 5.351 3.653 -0.516 1.00 0.00 O ATOM 444 CB PRO A 30 4.539 3.992 -3.508 1.00 0.00 C ATOM 445 CG PRO A 30 5.984 4.253 -3.900 1.00 0.00 C ATOM 446 CD PRO A 30 6.450 5.497 -3.162 1.00 0.00 C ATOM 0 HA PRO A 30 3.276 5.297 -2.338 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.381 2.938 -3.278 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.861 4.245 -4.323 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.610 3.399 -3.641 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.068 4.395 -4.978 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.345 5.296 -2.574 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.698 6.300 -3.857 1.00 0.00 H new ATOM 454 N ALA A 31 3.105 3.894 -0.417 1.00 0.00 N ATOM 455 CA ALA A 31 2.970 3.163 0.833 1.00 0.00 C ATOM 456 C ALA A 31 1.523 2.695 0.991 1.00 0.00 C ATOM 457 O ALA A 31 0.649 3.480 1.356 1.00 0.00 O ATOM 458 CB ALA A 31 3.428 4.049 1.993 1.00 0.00 C ATOM 0 H ALA A 31 2.228 4.243 -0.804 1.00 0.00 H new ATOM 0 HA ALA A 31 3.604 2.276 0.831 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.327 3.502 2.930 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.471 4.329 1.847 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.812 4.948 2.029 1.00 0.00 H new ATOM 464 N CYS A 32 1.314 1.417 0.710 1.00 0.00 N ATOM 465 CA CYS A 32 -0.013 0.835 0.816 1.00 0.00 C ATOM 466 C CYS A 32 -0.021 -0.128 2.006 1.00 0.00 C ATOM 467 O CYS A 32 0.807 -1.033 2.081 1.00 0.00 O ATOM 468 CB CYS A 32 -0.433 0.142 -0.482 1.00 0.00 C ATOM 469 SG CYS A 32 0.582 -1.311 -0.939 1.00 0.00 S ATOM 0 H CYS A 32 2.041 0.768 0.409 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.747 1.624 0.983 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.472 -0.173 -0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.391 0.867 -1.295 1.00 0.00 H new ATOM 474 N VAL A 33 -0.967 0.101 2.905 1.00 0.00 N ATOM 475 CA VAL A 33 -1.093 -0.735 4.087 1.00 0.00 C ATOM 476 C VAL A 33 -1.795 -2.041 3.710 1.00 0.00 C ATOM 477 O VAL A 33 -2.990 -2.045 3.418 1.00 0.00 O ATOM 478 CB VAL A 33 -1.814 0.033 5.196 1.00 0.00 C ATOM 479 CG1 VAL A 33 -2.188 -0.895 6.353 1.00 0.00 C ATOM 480 CG2 VAL A 33 -0.969 1.209 5.689 1.00 0.00 C ATOM 0 H VAL A 33 -1.653 0.853 2.839 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.109 -0.996 4.477 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.736 0.435 4.777 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.699 -0.323 7.127 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.847 -1.683 5.989 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.284 -1.341 6.768 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.506 1.737 6.477 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.022 0.838 6.081 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.776 1.891 4.861 1.00 0.00 H new ATOM 490 N CYS A 34 -1.024 -3.117 3.729 1.00 0.00 N ATOM 491 CA CYS A 34 -1.556 -4.427 3.393 1.00 0.00 C ATOM 492 C CYS A 34 -2.953 -4.549 4.007 1.00 0.00 C ATOM 493 O CYS A 34 -3.277 -3.850 4.967 1.00 0.00 O ATOM 494 CB CYS A 34 -0.628 -5.551 3.857 1.00 0.00 C ATOM 495 SG CYS A 34 0.565 -6.131 2.597 1.00 0.00 S ATOM 0 H CYS A 34 -0.033 -3.109 3.972 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.626 -4.528 2.310 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.074 -5.208 4.731 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.237 -6.397 4.177 1.00 0.00 H new ATOM 500 N HIS A 35 -3.743 -5.442 3.428 1.00 0.00 N ATOM 501 CA HIS A 35 -5.096 -5.664 3.906 1.00 0.00 C ATOM 502 C HIS A 35 -5.148 -6.961 4.716 1.00 0.00 C ATOM 503 O HIS A 35 -5.248 -8.048 4.149 1.00 0.00 O ATOM 504 CB HIS A 35 -6.092 -5.651 2.744 1.00 0.00 C ATOM 505 CG HIS A 35 -7.048 -4.482 2.768 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.693 -4.018 1.635 1.00 0.00 N ATOM 507 CD2 HIS A 35 -7.460 -3.688 3.797 1.00 0.00 C ATOM 508 CE1 HIS A 35 -8.456 -2.991 1.978 1.00 0.00 C ATOM 509 NE2 HIS A 35 -8.311 -2.788 3.319 1.00 0.00 N ATOM 0 H HIS A 35 -3.471 -6.020 2.632 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.389 -4.850 4.569 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.539 -5.636 1.805 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -6.666 -6.577 2.761 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.147 -3.776 4.827 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -9.083 -2.416 1.313 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.779 -2.064 3.864 1.00 0.00 H new ATOM 517 N SER A 36 -5.078 -6.803 6.030 1.00 0.00 N ATOM 518 CA SER A 36 -5.115 -7.949 6.924 1.00 0.00 C ATOM 519 C SER A 36 -6.090 -8.999 6.388 1.00 0.00 C ATOM 520 O SER A 36 -7.030 -8.668 5.667 1.00 0.00 O ATOM 521 CB SER A 36 -5.512 -7.529 8.340 1.00 0.00 C ATOM 522 OG SER A 36 -6.928 -7.476 8.504 1.00 0.00 O ATOM 0 H SER A 36 -4.996 -5.900 6.497 1.00 0.00 H new ATOM 0 HA SER A 36 -4.115 -8.381 6.969 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.090 -8.232 9.058 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.084 -6.551 8.562 1.00 0.00 H new ATOM 0 HG SER A 36 -7.141 -7.206 9.422 1.00 0.00 H new ATOM 528 N GLY A 37 -5.833 -10.244 6.762 1.00 0.00 N ATOM 529 CA GLY A 37 -6.676 -11.345 6.328 1.00 0.00 C ATOM 530 C GLY A 37 -6.078 -12.045 5.106 1.00 0.00 C ATOM 531 O GLY A 37 -6.804 -12.436 4.193 1.00 0.00 O ATOM 0 H GLY A 37 -5.053 -10.515 7.361 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.792 -12.061 7.141 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.672 -10.972 6.087 1.00 0.00 H new ATOM 535 N TYR A 38 -4.761 -12.183 5.128 1.00 0.00 N ATOM 536 CA TYR A 38 -4.057 -12.829 4.034 1.00 0.00 C ATOM 537 C TYR A 38 -2.721 -13.407 4.506 1.00 0.00 C ATOM 538 O TYR A 38 -2.603 -13.856 5.644 1.00 0.00 O ATOM 539 CB TYR A 38 -3.789 -11.733 3.000 1.00 0.00 C ATOM 540 CG TYR A 38 -2.715 -10.728 3.423 1.00 0.00 C ATOM 541 CD1 TYR A 38 -2.909 -9.941 4.540 1.00 0.00 C ATOM 542 CD2 TYR A 38 -1.554 -10.608 2.687 1.00 0.00 C ATOM 543 CE1 TYR A 38 -1.898 -8.995 4.938 1.00 0.00 C ATOM 544 CE2 TYR A 38 -0.544 -9.662 3.086 1.00 0.00 C ATOM 545 CZ TYR A 38 -0.766 -8.902 4.191 1.00 0.00 C ATOM 546 OH TYR A 38 0.188 -8.009 4.567 1.00 0.00 O ATOM 0 H TYR A 38 -4.162 -11.858 5.887 1.00 0.00 H new ATOM 0 HA TYR A 38 -4.648 -13.650 3.629 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -3.487 -12.199 2.062 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -4.718 -11.197 2.805 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -3.818 -10.034 5.115 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -1.403 -11.223 1.812 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -2.036 -8.374 5.810 1.00 0.00 H new ATOM 0 HE2 TYR A 38 0.370 -9.559 2.520 1.00 0.00 H new ATOM 0 HH TYR A 38 0.609 -7.625 3.770 1.00 0.00 H new ATOM 556 N VAL A 39 -1.748 -13.376 3.607 1.00 0.00 N ATOM 557 CA VAL A 39 -0.426 -13.890 3.918 1.00 0.00 C ATOM 558 C VAL A 39 0.536 -12.718 4.131 1.00 0.00 C ATOM 559 O VAL A 39 0.417 -11.985 5.110 1.00 0.00 O ATOM 560 CB VAL A 39 0.035 -14.848 2.816 1.00 0.00 C ATOM 561 CG1 VAL A 39 1.431 -15.397 3.116 1.00 0.00 C ATOM 562 CG2 VAL A 39 -0.972 -15.984 2.623 1.00 0.00 C ATOM 0 H VAL A 39 -1.849 -13.003 2.663 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.448 -14.465 4.844 1.00 0.00 H new ATOM 0 HB VAL A 39 0.090 -14.286 1.883 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.735 -16.075 2.318 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.140 -14.572 3.181 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.414 -15.936 4.063 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.622 -16.651 1.835 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.073 -16.543 3.553 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.940 -15.568 2.343 1.00 0.00 H new ATOM 572 N GLY A 40 1.466 -12.581 3.197 1.00 0.00 N ATOM 573 CA GLY A 40 2.447 -11.511 3.271 1.00 0.00 C ATOM 574 C GLY A 40 3.187 -11.353 1.941 1.00 0.00 C ATOM 575 O GLY A 40 2.570 -11.381 0.877 1.00 0.00 O ATOM 0 H GLY A 40 1.561 -13.192 2.386 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.951 -10.575 3.529 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.162 -11.722 4.066 1.00 0.00 H new ATOM 579 N ALA A 41 4.497 -11.191 2.044 1.00 0.00 N ATOM 580 CA ALA A 41 5.328 -11.028 0.863 1.00 0.00 C ATOM 581 C ALA A 41 5.137 -9.617 0.301 1.00 0.00 C ATOM 582 O ALA A 41 5.912 -8.714 0.608 1.00 0.00 O ATOM 583 CB ALA A 41 4.981 -12.114 -0.158 1.00 0.00 C ATOM 0 H ALA A 41 5.005 -11.169 2.928 1.00 0.00 H new ATOM 0 HA ALA A 41 6.382 -11.142 1.116 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.604 -11.993 -1.044 1.00 0.00 H new ATOM 0 HB2 ALA A 41 5.161 -13.096 0.280 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.931 -12.028 -0.438 1.00 0.00 H new ATOM 589 N ARG A 42 4.100 -9.474 -0.511 1.00 0.00 N ATOM 590 CA ARG A 42 3.798 -8.189 -1.118 1.00 0.00 C ATOM 591 C ARG A 42 2.289 -7.938 -1.106 1.00 0.00 C ATOM 592 O ARG A 42 1.800 -7.042 -1.791 1.00 0.00 O ATOM 593 CB ARG A 42 4.307 -8.128 -2.560 1.00 0.00 C ATOM 594 CG ARG A 42 5.834 -8.205 -2.606 1.00 0.00 C ATOM 595 CD ARG A 42 6.305 -9.651 -2.771 1.00 0.00 C ATOM 596 NE ARG A 42 7.692 -9.792 -2.275 1.00 0.00 N ATOM 597 CZ ARG A 42 8.459 -8.756 -1.871 1.00 0.00 C ATOM 598 NH1 ARG A 42 9.211 -8.133 -2.759 1.00 0.00 N ATOM 599 NH2 ARG A 42 8.459 -8.366 -0.579 1.00 0.00 N ATOM 0 H ARG A 42 3.459 -10.226 -0.763 1.00 0.00 H new ATOM 0 HA ARG A 42 4.302 -7.419 -0.534 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.880 -8.950 -3.135 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.972 -7.203 -3.029 1.00 0.00 H new ATOM 0 HG2 ARG A 42 6.207 -7.601 -3.433 1.00 0.00 H new ATOM 0 HG3 ARG A 42 6.251 -7.785 -1.690 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.644 -10.322 -2.222 1.00 0.00 H new ATOM 0 HD3 ARG A 42 6.254 -9.941 -3.820 1.00 0.00 H new ATOM 0 HE ARG A 42 8.094 -10.729 -2.236 1.00 0.00 H new ATOM 0 HH11 ARG A 42 9.207 -8.436 -3.733 1.00 0.00 H new ATOM 0 HH12 ARG A 42 9.796 -7.349 -2.471 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.877 -8.855 0.101 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.041 -7.583 -0.283 1.00 0.00 H new ATOM 609 N CYS A 43 1.593 -8.746 -0.319 1.00 0.00 N ATOM 610 CA CYS A 43 0.149 -8.623 -0.208 1.00 0.00 C ATOM 611 C CYS A 43 -0.480 -9.206 -1.475 1.00 0.00 C ATOM 612 O CYS A 43 -1.354 -8.586 -2.080 1.00 0.00 O ATOM 613 CB CYS A 43 -0.279 -7.173 0.027 1.00 0.00 C ATOM 614 SG CYS A 43 -1.052 -6.855 1.654 1.00 0.00 S ATOM 0 H CYS A 43 2.002 -9.488 0.248 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.201 -9.181 0.661 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.595 -6.530 -0.076 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.981 -6.885 -0.755 1.00 0.00 H new ATOM 619 N GLU A 44 -0.012 -10.391 -1.839 1.00 0.00 N ATOM 620 CA GLU A 44 -0.519 -11.064 -3.022 1.00 0.00 C ATOM 621 C GLU A 44 -1.186 -12.386 -2.636 1.00 0.00 C ATOM 622 O GLU A 44 -2.151 -12.808 -3.272 1.00 0.00 O ATOM 623 CB GLU A 44 0.596 -11.291 -4.045 1.00 0.00 C ATOM 624 CG GLU A 44 1.400 -12.548 -3.708 1.00 0.00 C ATOM 625 CD GLU A 44 2.492 -12.796 -4.751 1.00 0.00 C ATOM 626 OE1 GLU A 44 2.207 -13.341 -5.829 1.00 0.00 O ATOM 627 OE2 GLU A 44 3.672 -12.399 -4.413 1.00 0.00 O ATOM 0 H GLU A 44 0.713 -10.902 -1.335 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.268 -10.423 -3.487 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.166 -11.386 -5.042 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.258 -10.426 -4.065 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.852 -12.442 -2.722 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.733 -13.409 -3.662 1.00 0.00 H new ATOM 634 N HIS A 45 -0.645 -13.003 -1.596 1.00 0.00 N ATOM 635 CA HIS A 45 -1.176 -14.269 -1.118 1.00 0.00 C ATOM 636 C HIS A 45 -2.002 -14.033 0.148 1.00 0.00 C ATOM 637 O HIS A 45 -1.672 -13.166 0.957 1.00 0.00 O ATOM 638 CB HIS A 45 -0.052 -15.286 -0.911 1.00 0.00 C ATOM 639 CG HIS A 45 0.224 -16.150 -2.118 1.00 0.00 C ATOM 640 ND1 HIS A 45 1.229 -17.101 -2.145 1.00 0.00 N ATOM 641 CD2 HIS A 45 -0.385 -16.198 -3.338 1.00 0.00 C ATOM 642 CE1 HIS A 45 1.218 -17.688 -3.333 1.00 0.00 C ATOM 643 NE2 HIS A 45 0.217 -17.126 -4.071 1.00 0.00 N ATOM 0 H HIS A 45 0.155 -12.650 -1.071 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.840 -14.696 -1.870 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.860 -14.754 -0.641 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -0.307 -15.928 -0.068 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.216 -15.585 -3.654 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.884 -18.473 -3.660 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.028 -17.378 -5.029 1.00 0.00 H new ATOM 651 N ALA A 46 -3.060 -14.819 0.281 1.00 0.00 N ATOM 652 CA ALA A 46 -3.936 -14.708 1.435 1.00 0.00 C ATOM 653 C ALA A 46 -4.323 -16.109 1.914 1.00 0.00 C ATOM 654 O ALA A 46 -4.950 -16.869 1.178 1.00 0.00 O ATOM 655 CB ALA A 46 -5.155 -13.859 1.070 1.00 0.00 C ATOM 0 H ALA A 46 -3.331 -15.536 -0.392 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.425 -14.208 2.258 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.812 -13.775 1.935 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -4.828 -12.865 0.765 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -5.694 -14.331 0.249 1.00 0.00 H new ATOM 661 N ASP A 47 -3.933 -16.407 3.144 1.00 0.00 N ATOM 662 CA ASP A 47 -4.231 -17.703 3.730 1.00 0.00 C ATOM 663 C ASP A 47 -5.728 -17.989 3.589 1.00 0.00 C ATOM 664 O ASP A 47 -6.525 -17.070 3.408 1.00 0.00 O ATOM 665 CB ASP A 47 -3.884 -17.727 5.219 1.00 0.00 C ATOM 666 CG ASP A 47 -3.873 -19.117 5.859 1.00 0.00 C ATOM 667 OD1 ASP A 47 -2.977 -19.933 5.598 1.00 0.00 O ATOM 668 OD2 ASP A 47 -4.851 -19.354 6.666 1.00 0.00 O ATOM 0 H ASP A 47 -3.413 -15.774 3.751 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.636 -18.453 3.209 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -2.902 -17.273 5.355 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.600 -17.103 5.754 1.00 0.00 H new