USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=6 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 18 HIS : no HD1:sc= -4.88! C(o=-12!,f=-5!) USER MOD Set 1.2: A 20 THR OG1 : rot 180:sc= -0.173 USER MOD Set 1.3: A 35 HIS : no HD1:sc= -2.44! C(o=-12!,f=-5!) USER MOD Set 1.4: A 38 TYR OH : rot 180:sc= -4.12! USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.065) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.533 K(o=-0.53,f=-7.2!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.223 USER MOD Single : A 14 GLN : amide:sc= -0.988 X(o=-0.99,f=-0.81) USER MOD Single : A 26 GLN : amide:sc=-0.00397 X(o=-0.004,f=-0.48) USER MOD Single : A 29 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0537) USER MOD Single : A 36 SER OG : rot -60:sc= 0.395 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.0052) USER MOD ----------------------------------------------------------------- ATOM 44 N HIS A 4 0.915 12.453 6.075 1.00 0.00 N ATOM 45 CA HIS A 4 -0.009 13.169 5.213 1.00 0.00 C ATOM 46 C HIS A 4 -0.217 12.383 3.918 1.00 0.00 C ATOM 47 O HIS A 4 0.745 12.045 3.231 1.00 0.00 O ATOM 48 CB HIS A 4 0.475 14.599 4.967 1.00 0.00 C ATOM 49 CG HIS A 4 -0.370 15.373 3.983 1.00 0.00 C ATOM 50 ND1 HIS A 4 -1.638 15.835 4.284 1.00 0.00 N ATOM 51 CD2 HIS A 4 -0.112 15.760 2.700 1.00 0.00 C ATOM 52 CE1 HIS A 4 -2.114 16.470 3.223 1.00 0.00 C ATOM 53 NE2 HIS A 4 -1.168 16.422 2.242 1.00 0.00 N ATOM 0 HA HIS A 4 -0.978 13.255 5.705 1.00 0.00 H new ATOM 0 HB2 HIS A 4 0.491 15.134 5.916 1.00 0.00 H new ATOM 0 HB3 HIS A 4 1.502 14.566 4.602 1.00 0.00 H new ATOM 0 HD2 HIS A 4 0.796 15.562 2.151 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -3.082 16.943 3.148 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -1.257 16.828 1.310 1.00 0.00 H new ATOM 61 N PHE A 5 -1.481 12.113 3.623 1.00 0.00 N ATOM 62 CA PHE A 5 -1.827 11.347 2.438 1.00 0.00 C ATOM 63 C PHE A 5 -3.247 11.670 1.972 1.00 0.00 C ATOM 64 O PHE A 5 -4.070 12.143 2.754 1.00 0.00 O ATOM 65 CB PHE A 5 -1.753 9.868 2.824 1.00 0.00 C ATOM 66 CG PHE A 5 -2.779 8.986 2.109 1.00 0.00 C ATOM 67 CD1 PHE A 5 -2.587 8.638 0.809 1.00 0.00 C ATOM 68 CD2 PHE A 5 -3.883 8.552 2.775 1.00 0.00 C ATOM 69 CE1 PHE A 5 -3.539 7.819 0.146 1.00 0.00 C ATOM 70 CE2 PHE A 5 -4.834 7.734 2.111 1.00 0.00 C ATOM 71 CZ PHE A 5 -4.643 7.384 0.811 1.00 0.00 C ATOM 0 H PHE A 5 -2.278 12.412 4.185 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.143 11.590 1.625 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.753 9.495 2.604 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.898 9.776 3.900 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.711 8.984 0.281 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -4.036 8.830 3.808 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.386 7.541 -0.887 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.711 7.389 2.639 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.367 6.761 0.307 1.00 0.00 H new ATOM 81 N ASN A 6 -3.492 11.401 0.698 1.00 0.00 N ATOM 82 CA ASN A 6 -4.784 11.704 0.103 1.00 0.00 C ATOM 83 C ASN A 6 -5.267 10.496 -0.701 1.00 0.00 C ATOM 84 O ASN A 6 -6.240 9.844 -0.326 1.00 0.00 O ATOM 85 CB ASN A 6 -4.686 12.897 -0.849 1.00 0.00 C ATOM 86 CG ASN A 6 -4.529 14.207 -0.072 1.00 0.00 C ATOM 87 OD1 ASN A 6 -5.477 14.935 0.165 1.00 0.00 O ATOM 88 ND2 ASN A 6 -3.280 14.464 0.307 1.00 0.00 N ATOM 0 H ASN A 6 -2.818 10.977 0.061 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.478 11.942 0.909 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -3.837 12.763 -1.519 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.579 12.944 -1.472 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -3.070 15.315 0.830 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.532 13.810 0.075 1.00 0.00 H new ATOM 95 N ASP A 7 -4.563 10.233 -1.792 1.00 0.00 N ATOM 96 CA ASP A 7 -4.930 9.136 -2.673 1.00 0.00 C ATOM 97 C ASP A 7 -3.687 8.656 -3.427 1.00 0.00 C ATOM 98 O ASP A 7 -2.738 9.415 -3.612 1.00 0.00 O ATOM 99 CB ASP A 7 -5.966 9.582 -3.706 1.00 0.00 C ATOM 100 CG ASP A 7 -7.343 9.926 -3.132 1.00 0.00 C ATOM 101 OD1 ASP A 7 -8.203 9.049 -2.966 1.00 0.00 O ATOM 102 OD2 ASP A 7 -7.519 11.172 -2.849 1.00 0.00 O ATOM 0 H ASP A 7 -3.741 10.760 -2.086 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.351 8.338 -2.061 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.580 10.455 -4.233 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.084 8.790 -4.445 1.00 0.00 H new ATOM 107 N CYS A 8 -3.735 7.398 -3.840 1.00 0.00 N ATOM 108 CA CYS A 8 -2.615 6.800 -4.546 1.00 0.00 C ATOM 109 C CYS A 8 -2.864 6.939 -6.049 1.00 0.00 C ATOM 110 O CYS A 8 -3.875 6.462 -6.561 1.00 0.00 O ATOM 111 CB CYS A 8 -2.402 5.342 -4.136 1.00 0.00 C ATOM 112 SG CYS A 8 -3.672 4.177 -4.753 1.00 0.00 S ATOM 0 H CYS A 8 -4.532 6.777 -3.699 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.695 7.322 -4.282 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.426 5.017 -4.496 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.376 5.286 -3.048 1.00 0.00 H new ATOM 117 N PRO A 9 -1.951 7.593 -6.780 1.00 0.00 N ATOM 118 CA PRO A 9 -2.157 7.824 -8.212 1.00 0.00 C ATOM 119 C PRO A 9 -2.086 6.539 -9.020 1.00 0.00 C ATOM 120 O PRO A 9 -1.945 5.454 -8.456 1.00 0.00 O ATOM 121 CB PRO A 9 -1.031 8.792 -8.587 1.00 0.00 C ATOM 122 CG PRO A 9 0.049 8.486 -7.590 1.00 0.00 C ATOM 123 CD PRO A 9 -0.671 8.158 -6.314 1.00 0.00 C ATOM 0 HA PRO A 9 -3.148 8.223 -8.428 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.689 8.632 -9.609 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.356 9.830 -8.519 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.664 7.649 -7.921 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.715 9.339 -7.458 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.112 7.443 -5.710 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.823 9.045 -5.699 1.00 0.00 H new ATOM 131 N ASP A 10 -2.187 6.696 -10.332 1.00 0.00 N ATOM 132 CA ASP A 10 -2.135 5.553 -11.228 1.00 0.00 C ATOM 133 C ASP A 10 -0.774 4.866 -11.093 1.00 0.00 C ATOM 134 O ASP A 10 -0.660 3.661 -11.308 1.00 0.00 O ATOM 135 CB ASP A 10 -2.302 5.988 -12.685 1.00 0.00 C ATOM 136 CG ASP A 10 -2.280 4.850 -13.707 1.00 0.00 C ATOM 137 OD1 ASP A 10 -3.283 4.146 -13.901 1.00 0.00 O ATOM 138 OD2 ASP A 10 -1.160 4.694 -14.326 1.00 0.00 O ATOM 0 H ASP A 10 -2.304 7.597 -10.796 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.945 4.876 -10.958 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.246 6.525 -12.782 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.508 6.693 -12.931 1.00 0.00 H new ATOM 143 N SER A 11 0.222 5.663 -10.736 1.00 0.00 N ATOM 144 CA SER A 11 1.559 5.136 -10.515 1.00 0.00 C ATOM 145 C SER A 11 1.547 4.154 -9.342 1.00 0.00 C ATOM 146 O SER A 11 0.934 4.422 -8.310 1.00 0.00 O ATOM 147 CB SER A 11 2.558 6.265 -10.252 1.00 0.00 C ATOM 148 OG SER A 11 3.885 5.773 -10.083 1.00 0.00 O ATOM 0 H SER A 11 0.131 6.669 -10.594 1.00 0.00 H new ATOM 0 HA SER A 11 1.874 4.611 -11.417 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.536 6.970 -11.083 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.258 6.814 -9.359 1.00 0.00 H new ATOM 0 HG SER A 11 4.494 6.523 -9.919 1.00 0.00 H new ATOM 154 N HIS A 12 2.230 3.037 -9.540 1.00 0.00 N ATOM 155 CA HIS A 12 2.267 1.992 -8.531 1.00 0.00 C ATOM 156 C HIS A 12 0.894 1.324 -8.435 1.00 0.00 C ATOM 157 O HIS A 12 0.665 0.491 -7.558 1.00 0.00 O ATOM 158 CB HIS A 12 2.751 2.549 -7.191 1.00 0.00 C ATOM 159 CG HIS A 12 1.848 2.219 -6.026 1.00 0.00 C ATOM 160 ND1 HIS A 12 2.191 1.300 -5.050 1.00 0.00 N ATOM 161 CD2 HIS A 12 0.614 2.693 -5.692 1.00 0.00 C ATOM 162 CE1 HIS A 12 1.200 1.232 -4.173 1.00 0.00 C ATOM 163 NE2 HIS A 12 0.223 2.096 -4.573 1.00 0.00 N ATOM 0 H HIS A 12 2.763 2.832 -10.385 1.00 0.00 H new ATOM 0 HA HIS A 12 2.986 1.226 -8.821 1.00 0.00 H new ATOM 0 HB2 HIS A 12 3.748 2.159 -6.986 1.00 0.00 H new ATOM 0 HB3 HIS A 12 2.842 3.632 -7.271 1.00 0.00 H new ATOM 0 HD2 HIS A 12 0.050 3.430 -6.245 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.171 0.603 -3.296 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.662 2.257 -4.092 1.00 0.00 H new ATOM 171 N THR A 13 0.016 1.712 -9.348 1.00 0.00 N ATOM 172 CA THR A 13 -1.334 1.177 -9.363 1.00 0.00 C ATOM 173 C THR A 13 -1.787 0.831 -7.943 1.00 0.00 C ATOM 174 O THR A 13 -2.104 1.720 -7.155 1.00 0.00 O ATOM 175 CB THR A 13 -1.357 -0.019 -10.317 1.00 0.00 C ATOM 176 OG1 THR A 13 -0.254 -0.818 -9.899 1.00 0.00 O ATOM 177 CG2 THR A 13 -1.013 0.373 -11.755 1.00 0.00 C ATOM 0 H THR A 13 0.214 2.391 -10.083 1.00 0.00 H new ATOM 0 HA THR A 13 -2.048 1.916 -9.727 1.00 0.00 H new ATOM 0 HB THR A 13 -2.343 -0.483 -10.294 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.196 -1.617 -10.464 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.044 -0.512 -12.391 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.737 1.104 -12.116 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.013 0.807 -11.785 1.00 0.00 H new ATOM 185 N GLN A 14 -1.803 -0.463 -7.660 1.00 0.00 N ATOM 186 CA GLN A 14 -2.236 -0.939 -6.358 1.00 0.00 C ATOM 187 C GLN A 14 -1.057 -1.550 -5.597 1.00 0.00 C ATOM 188 O GLN A 14 -0.823 -1.217 -4.436 1.00 0.00 O ATOM 189 CB GLN A 14 -3.380 -1.946 -6.493 1.00 0.00 C ATOM 190 CG GLN A 14 -4.671 -1.251 -6.933 1.00 0.00 C ATOM 191 CD GLN A 14 -4.622 -0.895 -8.421 1.00 0.00 C ATOM 192 OE1 GLN A 14 -4.450 -1.740 -9.283 1.00 0.00 O ATOM 193 NE2 GLN A 14 -4.783 0.402 -8.672 1.00 0.00 N ATOM 0 H GLN A 14 -1.523 -1.197 -8.311 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.610 -0.088 -5.789 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.110 -2.714 -7.218 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.540 -2.450 -5.540 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.523 -1.902 -6.739 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.820 -0.346 -6.344 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.923 1.057 -7.903 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -4.766 0.741 -9.634 1.00 0.00 H new ATOM 202 N PHE A 15 -0.345 -2.433 -6.283 1.00 0.00 N ATOM 203 CA PHE A 15 0.784 -3.118 -5.675 1.00 0.00 C ATOM 204 C PHE A 15 0.320 -4.046 -4.550 1.00 0.00 C ATOM 205 O PHE A 15 1.118 -4.452 -3.708 1.00 0.00 O ATOM 206 CB PHE A 15 1.697 -2.041 -5.087 1.00 0.00 C ATOM 207 CG PHE A 15 3.187 -2.385 -5.153 1.00 0.00 C ATOM 208 CD1 PHE A 15 3.788 -2.579 -6.356 1.00 0.00 C ATOM 209 CD2 PHE A 15 3.910 -2.498 -4.005 1.00 0.00 C ATOM 210 CE1 PHE A 15 5.170 -2.898 -6.417 1.00 0.00 C ATOM 211 CE2 PHE A 15 5.291 -2.817 -4.066 1.00 0.00 C ATOM 212 CZ PHE A 15 5.892 -3.011 -5.270 1.00 0.00 C ATOM 0 H PHE A 15 -0.528 -2.690 -7.253 1.00 0.00 H new ATOM 0 HA PHE A 15 1.298 -3.724 -6.421 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.527 -1.105 -5.619 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.419 -1.872 -4.047 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.214 -2.490 -7.267 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.433 -2.345 -3.048 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.648 -3.051 -7.374 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.865 -2.906 -3.156 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.943 -3.255 -5.316 1.00 0.00 H new ATOM 222 N CYS A 16 -0.968 -4.354 -4.574 1.00 0.00 N ATOM 223 CA CYS A 16 -1.541 -5.251 -3.585 1.00 0.00 C ATOM 224 C CYS A 16 -2.582 -6.131 -4.280 1.00 0.00 C ATOM 225 O CYS A 16 -3.479 -5.625 -4.952 1.00 0.00 O ATOM 226 CB CYS A 16 -2.140 -4.483 -2.405 1.00 0.00 C ATOM 227 SG CYS A 16 -1.435 -2.815 -2.137 1.00 0.00 S ATOM 0 H CYS A 16 -1.631 -3.998 -5.263 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.757 -5.881 -3.164 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.215 -4.387 -2.560 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.000 -5.071 -1.498 1.00 0.00 H new ATOM 232 N PHE A 17 -2.427 -7.434 -4.095 1.00 0.00 N ATOM 233 CA PHE A 17 -3.374 -8.387 -4.647 1.00 0.00 C ATOM 234 C PHE A 17 -4.798 -8.075 -4.180 1.00 0.00 C ATOM 235 O PHE A 17 -5.737 -8.111 -4.974 1.00 0.00 O ATOM 236 CB PHE A 17 -2.972 -9.770 -4.129 1.00 0.00 C ATOM 237 CG PHE A 17 -1.931 -10.480 -4.996 1.00 0.00 C ATOM 238 CD1 PHE A 17 -0.983 -9.756 -5.650 1.00 0.00 C ATOM 239 CD2 PHE A 17 -1.953 -11.833 -5.113 1.00 0.00 C ATOM 240 CE1 PHE A 17 -0.016 -10.414 -6.455 1.00 0.00 C ATOM 241 CE2 PHE A 17 -0.986 -12.493 -5.919 1.00 0.00 C ATOM 242 CZ PHE A 17 -0.039 -11.769 -6.572 1.00 0.00 C ATOM 0 H PHE A 17 -1.659 -7.852 -3.570 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.357 -8.341 -5.736 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.579 -9.668 -3.118 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.863 -10.395 -4.063 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.966 -8.680 -5.557 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.706 -12.408 -4.593 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.737 -9.839 -6.974 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.004 -13.569 -6.012 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.696 -12.270 -7.184 1.00 0.00 H new ATOM 252 N HIS A 18 -4.914 -7.777 -2.894 1.00 0.00 N ATOM 253 CA HIS A 18 -6.192 -7.378 -2.331 1.00 0.00 C ATOM 254 C HIS A 18 -5.963 -6.639 -1.011 1.00 0.00 C ATOM 255 O HIS A 18 -5.812 -7.265 0.037 1.00 0.00 O ATOM 256 CB HIS A 18 -7.121 -8.585 -2.181 1.00 0.00 C ATOM 257 CG HIS A 18 -7.937 -8.578 -0.910 1.00 0.00 C ATOM 258 ND1 HIS A 18 -8.657 -7.475 -0.488 1.00 0.00 N ATOM 259 CD2 HIS A 18 -8.140 -9.552 0.023 1.00 0.00 C ATOM 260 CE1 HIS A 18 -9.261 -7.781 0.651 1.00 0.00 C ATOM 261 NE2 HIS A 18 -8.939 -9.068 0.966 1.00 0.00 N ATOM 0 H HIS A 18 -4.143 -7.804 -2.226 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.693 -6.689 -3.011 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.798 -8.618 -3.035 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.524 -9.496 -2.212 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.722 -10.547 -0.001 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -9.897 -7.126 1.228 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -9.259 -9.575 1.791 1.00 0.00 H new ATOM 269 N GLY A 19 -5.944 -5.318 -1.104 1.00 0.00 N ATOM 270 CA GLY A 19 -5.767 -4.486 0.074 1.00 0.00 C ATOM 271 C GLY A 19 -5.968 -3.008 -0.263 1.00 0.00 C ATOM 272 O GLY A 19 -6.472 -2.674 -1.335 1.00 0.00 O ATOM 0 H GLY A 19 -6.048 -4.802 -1.978 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.476 -4.786 0.845 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.768 -4.637 0.483 1.00 0.00 H new ATOM 276 N THR A 20 -5.565 -2.161 0.672 1.00 0.00 N ATOM 277 CA THR A 20 -5.696 -0.725 0.488 1.00 0.00 C ATOM 278 C THR A 20 -4.515 -0.180 -0.317 1.00 0.00 C ATOM 279 O THR A 20 -3.470 -0.822 -0.406 1.00 0.00 O ATOM 280 CB THR A 20 -5.837 -0.083 1.869 1.00 0.00 C ATOM 281 OG1 THR A 20 -6.106 -1.180 2.737 1.00 0.00 O ATOM 282 CG2 THR A 20 -7.085 0.796 1.982 1.00 0.00 C ATOM 0 H THR A 20 -5.147 -2.441 1.560 1.00 0.00 H new ATOM 0 HA THR A 20 -6.585 -0.480 -0.093 1.00 0.00 H new ATOM 0 HB THR A 20 -4.951 0.515 2.083 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.210 -0.853 3.655 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.137 1.227 2.982 1.00 0.00 H new ATOM 0 HG22 THR A 20 -7.034 1.596 1.244 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.974 0.191 1.801 1.00 0.00 H new ATOM 290 N CYS A 21 -4.721 0.999 -0.886 1.00 0.00 N ATOM 291 CA CYS A 21 -3.685 1.639 -1.678 1.00 0.00 C ATOM 292 C CYS A 21 -3.520 3.077 -1.181 1.00 0.00 C ATOM 293 O CYS A 21 -4.493 3.824 -1.095 1.00 0.00 O ATOM 294 CB CYS A 21 -4.003 1.585 -3.174 1.00 0.00 C ATOM 295 SG CYS A 21 -2.755 2.378 -4.253 1.00 0.00 S ATOM 0 H CYS A 21 -5.590 1.528 -0.814 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.744 1.103 -1.554 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.109 0.542 -3.471 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.967 2.065 -3.344 1.00 0.00 H new ATOM 300 N ARG A 22 -2.279 3.421 -0.869 1.00 0.00 N ATOM 301 CA ARG A 22 -1.977 4.750 -0.362 1.00 0.00 C ATOM 302 C ARG A 22 -0.633 5.234 -0.911 1.00 0.00 C ATOM 303 O ARG A 22 0.267 4.432 -1.156 1.00 0.00 O ATOM 304 CB ARG A 22 -1.928 4.758 1.166 1.00 0.00 C ATOM 305 CG ARG A 22 -3.269 4.321 1.760 1.00 0.00 C ATOM 306 CD ARG A 22 -3.325 4.612 3.261 1.00 0.00 C ATOM 307 NE ARG A 22 -4.716 4.479 3.751 1.00 0.00 N ATOM 308 CZ ARG A 22 -5.243 3.332 4.230 1.00 0.00 C ATOM 309 NH1 ARG A 22 -4.504 2.239 4.229 1.00 0.00 N ATOM 310 NH2 ARG A 22 -6.507 3.305 4.702 1.00 0.00 N ATOM 0 H ARG A 22 -1.472 2.804 -0.957 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.771 5.420 -0.692 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.138 4.091 1.512 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.678 5.758 1.520 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.082 4.842 1.254 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.417 3.255 1.587 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.674 3.922 3.798 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.956 5.618 3.459 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.313 5.305 3.725 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.550 2.269 3.870 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.887 1.364 4.587 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.071 4.155 4.698 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.898 2.435 5.062 1.00 0.00 H new ATOM 320 N PHE A 23 -0.539 6.544 -1.089 1.00 0.00 N ATOM 321 CA PHE A 23 0.711 7.155 -1.504 1.00 0.00 C ATOM 322 C PHE A 23 0.989 8.432 -0.706 1.00 0.00 C ATOM 323 O PHE A 23 0.349 9.458 -0.929 1.00 0.00 O ATOM 324 CB PHE A 23 0.564 7.514 -2.984 1.00 0.00 C ATOM 325 CG PHE A 23 1.847 8.048 -3.625 1.00 0.00 C ATOM 326 CD1 PHE A 23 2.129 9.378 -3.576 1.00 0.00 C ATOM 327 CD2 PHE A 23 2.704 7.193 -4.244 1.00 0.00 C ATOM 328 CE1 PHE A 23 3.318 9.873 -4.172 1.00 0.00 C ATOM 329 CE2 PHE A 23 3.894 7.688 -4.838 1.00 0.00 C ATOM 330 CZ PHE A 23 4.177 9.018 -4.790 1.00 0.00 C ATOM 0 H PHE A 23 -1.309 7.199 -0.953 1.00 0.00 H new ATOM 0 HA PHE A 23 1.537 6.465 -1.333 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.237 6.630 -3.531 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.221 8.262 -3.090 1.00 0.00 H new ATOM 0 HD1 PHE A 23 1.448 10.057 -3.084 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.479 6.137 -4.284 1.00 0.00 H new ATOM 0 HE1 PHE A 23 3.541 10.929 -4.135 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.575 7.009 -5.328 1.00 0.00 H new ATOM 0 HZ PHE A 23 5.083 9.395 -5.242 1.00 0.00 H new ATOM 340 N LEU A 24 1.943 8.325 0.207 1.00 0.00 N ATOM 341 CA LEU A 24 2.292 9.448 1.059 1.00 0.00 C ATOM 342 C LEU A 24 2.842 10.586 0.197 1.00 0.00 C ATOM 343 O LEU A 24 3.851 10.419 -0.487 1.00 0.00 O ATOM 344 CB LEU A 24 3.244 9.002 2.170 1.00 0.00 C ATOM 345 CG LEU A 24 2.732 9.174 3.601 1.00 0.00 C ATOM 346 CD1 LEU A 24 1.687 8.111 3.942 1.00 0.00 C ATOM 347 CD2 LEU A 24 3.891 9.180 4.601 1.00 0.00 C ATOM 0 H LEU A 24 2.485 7.477 0.375 1.00 0.00 H new ATOM 0 HA LEU A 24 1.406 9.832 1.565 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.484 7.950 2.015 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.175 9.560 2.069 1.00 0.00 H new ATOM 0 HG LEU A 24 2.239 10.144 3.673 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.340 8.257 4.965 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.843 8.197 3.257 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.132 7.120 3.847 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.500 9.304 5.611 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.433 8.237 4.535 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.566 10.004 4.370 1.00 0.00 H new ATOM 359 N VAL A 25 2.155 11.717 0.257 1.00 0.00 N ATOM 360 CA VAL A 25 2.481 12.838 -0.608 1.00 0.00 C ATOM 361 C VAL A 25 3.621 13.644 0.018 1.00 0.00 C ATOM 362 O VAL A 25 4.390 14.293 -0.692 1.00 0.00 O ATOM 363 CB VAL A 25 1.230 13.678 -0.871 1.00 0.00 C ATOM 364 CG1 VAL A 25 1.538 14.840 -1.817 1.00 0.00 C ATOM 365 CG2 VAL A 25 0.093 12.813 -1.417 1.00 0.00 C ATOM 0 H VAL A 25 1.374 11.881 0.892 1.00 0.00 H new ATOM 0 HA VAL A 25 2.827 12.483 -1.579 1.00 0.00 H new ATOM 0 HB VAL A 25 0.904 14.098 0.080 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.631 15.421 -1.987 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.300 15.479 -1.372 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.902 14.449 -2.767 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.784 13.435 -1.595 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.405 12.350 -2.353 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.154 12.037 -0.693 1.00 0.00 H new ATOM 375 N GLN A 26 3.696 13.576 1.338 1.00 0.00 N ATOM 376 CA GLN A 26 4.693 14.338 2.072 1.00 0.00 C ATOM 377 C GLN A 26 6.090 13.768 1.816 1.00 0.00 C ATOM 378 O GLN A 26 7.085 14.485 1.914 1.00 0.00 O ATOM 379 CB GLN A 26 4.376 14.358 3.568 1.00 0.00 C ATOM 380 CG GLN A 26 4.173 12.940 4.106 1.00 0.00 C ATOM 381 CD GLN A 26 4.612 12.840 5.568 1.00 0.00 C ATOM 382 OE1 GLN A 26 5.457 12.042 5.937 1.00 0.00 O ATOM 383 NE2 GLN A 26 3.991 13.694 6.379 1.00 0.00 N ATOM 0 H GLN A 26 3.083 13.005 1.919 1.00 0.00 H new ATOM 0 HA GLN A 26 4.670 15.368 1.715 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.189 14.843 4.109 1.00 0.00 H new ATOM 0 HB3 GLN A 26 3.478 14.950 3.745 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.123 12.661 4.018 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.743 12.233 3.502 1.00 0.00 H new ATOM 0 HE21 GLN A 26 3.293 14.336 6.005 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.214 13.706 7.374 1.00 0.00 H new ATOM 392 N GLU A 27 6.120 12.483 1.492 1.00 0.00 N ATOM 393 CA GLU A 27 7.377 11.812 1.211 1.00 0.00 C ATOM 394 C GLU A 27 7.391 11.294 -0.229 1.00 0.00 C ATOM 395 O GLU A 27 8.338 10.626 -0.643 1.00 0.00 O ATOM 396 CB GLU A 27 7.627 10.674 2.204 1.00 0.00 C ATOM 397 CG GLU A 27 7.958 11.223 3.594 1.00 0.00 C ATOM 398 CD GLU A 27 8.160 10.088 4.597 1.00 0.00 C ATOM 399 OE1 GLU A 27 7.193 9.641 5.232 1.00 0.00 O ATOM 400 OE2 GLU A 27 9.375 9.667 4.707 1.00 0.00 O ATOM 0 H GLU A 27 5.294 11.890 1.418 1.00 0.00 H new ATOM 0 HA GLU A 27 8.185 12.535 1.326 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.745 10.036 2.261 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.448 10.051 1.850 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.860 11.833 3.543 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.152 11.874 3.933 1.00 0.00 H new ATOM 407 N ASP A 28 6.332 11.623 -0.952 1.00 0.00 N ATOM 408 CA ASP A 28 6.209 11.199 -2.337 1.00 0.00 C ATOM 409 C ASP A 28 6.713 9.761 -2.471 1.00 0.00 C ATOM 410 O ASP A 28 7.669 9.499 -3.200 1.00 0.00 O ATOM 411 CB ASP A 28 7.051 12.083 -3.260 1.00 0.00 C ATOM 412 CG ASP A 28 6.844 11.835 -4.756 1.00 0.00 C ATOM 413 OD1 ASP A 28 5.737 12.013 -5.286 1.00 0.00 O ATOM 414 OD2 ASP A 28 7.894 11.438 -5.392 1.00 0.00 O ATOM 0 H ASP A 28 5.550 12.179 -0.605 1.00 0.00 H new ATOM 0 HA ASP A 28 5.160 11.276 -2.622 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.824 13.127 -3.045 1.00 0.00 H new ATOM 0 HB3 ASP A 28 8.104 11.930 -3.024 1.00 0.00 H new ATOM 419 N LYS A 29 6.047 8.865 -1.757 1.00 0.00 N ATOM 420 CA LYS A 29 6.424 7.463 -1.777 1.00 0.00 C ATOM 421 C LYS A 29 5.164 6.600 -1.679 1.00 0.00 C ATOM 422 O LYS A 29 4.199 6.977 -1.016 1.00 0.00 O ATOM 423 CB LYS A 29 7.457 7.169 -0.687 1.00 0.00 C ATOM 424 CG LYS A 29 6.808 7.174 0.698 1.00 0.00 C ATOM 425 CD LYS A 29 7.845 6.897 1.789 1.00 0.00 C ATOM 426 CE LYS A 29 7.199 6.913 3.176 1.00 0.00 C ATOM 427 NZ LYS A 29 6.358 5.710 3.369 1.00 0.00 N ATOM 0 H LYS A 29 5.249 9.084 -1.161 1.00 0.00 H new ATOM 0 HA LYS A 29 6.911 7.213 -2.720 1.00 0.00 H new ATOM 0 HB2 LYS A 29 7.921 6.200 -0.872 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.251 7.914 -0.723 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.334 8.139 0.878 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.022 6.420 0.738 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.313 5.929 1.613 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.635 7.646 1.743 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.972 6.951 3.944 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.592 7.811 3.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.037 5.666 4.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 5.533 5.759 2.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.913 4.859 3.147 1.00 0.00 H new ATOM 440 N PRO A 30 5.150 5.430 -2.332 1.00 0.00 N ATOM 441 CA PRO A 30 3.993 4.535 -2.252 1.00 0.00 C ATOM 442 C PRO A 30 3.831 3.924 -0.871 1.00 0.00 C ATOM 443 O PRO A 30 4.730 4.016 -0.037 1.00 0.00 O ATOM 444 CB PRO A 30 4.285 3.470 -3.312 1.00 0.00 C ATOM 445 CG PRO A 30 5.784 3.446 -3.390 1.00 0.00 C ATOM 446 CD PRO A 30 6.215 4.870 -3.186 1.00 0.00 C ATOM 0 HA PRO A 30 3.053 5.059 -2.426 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.884 2.498 -3.024 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.838 3.728 -4.272 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.207 2.794 -2.626 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.122 3.067 -4.355 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.190 4.929 -2.703 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.295 5.405 -4.132 1.00 0.00 H new ATOM 454 N ALA A 31 2.675 3.309 -0.662 1.00 0.00 N ATOM 455 CA ALA A 31 2.386 2.670 0.611 1.00 0.00 C ATOM 456 C ALA A 31 1.181 1.742 0.448 1.00 0.00 C ATOM 457 O ALA A 31 0.047 2.205 0.331 1.00 0.00 O ATOM 458 CB ALA A 31 2.157 3.741 1.679 1.00 0.00 C ATOM 0 H ALA A 31 1.928 3.240 -1.353 1.00 0.00 H new ATOM 0 HA ALA A 31 3.230 2.061 0.936 1.00 0.00 H new ATOM 0 HB1 ALA A 31 1.940 3.262 2.634 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.052 4.355 1.776 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.315 4.370 1.389 1.00 0.00 H new ATOM 464 N CYS A 32 1.467 0.448 0.446 1.00 0.00 N ATOM 465 CA CYS A 32 0.422 -0.549 0.294 1.00 0.00 C ATOM 466 C CYS A 32 0.047 -1.069 1.683 1.00 0.00 C ATOM 467 O CYS A 32 0.901 -1.172 2.563 1.00 0.00 O ATOM 468 CB CYS A 32 0.852 -1.681 -0.640 1.00 0.00 C ATOM 469 SG CYS A 32 -0.196 -3.179 -0.564 1.00 0.00 S ATOM 0 H CYS A 32 2.408 0.067 0.547 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.452 -0.094 -0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.853 -1.307 -1.664 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.878 -1.960 -0.401 1.00 0.00 H new ATOM 474 N VAL A 33 -1.231 -1.380 1.839 1.00 0.00 N ATOM 475 CA VAL A 33 -1.725 -1.909 3.099 1.00 0.00 C ATOM 476 C VAL A 33 -2.613 -3.124 2.824 1.00 0.00 C ATOM 477 O VAL A 33 -3.274 -3.193 1.789 1.00 0.00 O ATOM 478 CB VAL A 33 -2.444 -0.808 3.883 1.00 0.00 C ATOM 479 CG1 VAL A 33 -2.796 -1.283 5.295 1.00 0.00 C ATOM 480 CG2 VAL A 33 -1.604 0.470 3.928 1.00 0.00 C ATOM 0 H VAL A 33 -1.940 -1.276 1.113 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.897 -2.246 3.723 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.375 -0.579 3.364 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.306 -0.483 5.832 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -3.450 -2.153 5.234 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.883 -1.552 5.827 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.137 1.236 4.491 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.650 0.262 4.413 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.425 0.824 2.913 1.00 0.00 H new ATOM 490 N CYS A 34 -2.600 -4.053 3.769 1.00 0.00 N ATOM 491 CA CYS A 34 -3.363 -5.280 3.623 1.00 0.00 C ATOM 492 C CYS A 34 -4.739 -5.069 4.260 1.00 0.00 C ATOM 493 O CYS A 34 -4.989 -4.033 4.873 1.00 0.00 O ATOM 494 CB CYS A 34 -2.631 -6.478 4.232 1.00 0.00 C ATOM 495 SG CYS A 34 -0.851 -6.579 3.819 1.00 0.00 S ATOM 0 H CYS A 34 -2.073 -3.980 4.639 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.484 -5.511 2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.737 -6.438 5.316 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.120 -7.393 3.898 1.00 0.00 H new ATOM 500 N HIS A 35 -5.592 -6.068 4.092 1.00 0.00 N ATOM 501 CA HIS A 35 -6.960 -5.972 4.572 1.00 0.00 C ATOM 502 C HIS A 35 -7.152 -6.913 5.764 1.00 0.00 C ATOM 503 O HIS A 35 -8.127 -7.661 5.818 1.00 0.00 O ATOM 504 CB HIS A 35 -7.954 -6.238 3.441 1.00 0.00 C ATOM 505 CG HIS A 35 -8.436 -4.990 2.741 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.647 -3.863 2.589 1.00 0.00 N ATOM 507 CD2 HIS A 35 -9.633 -4.705 2.153 1.00 0.00 C ATOM 508 CE1 HIS A 35 -8.348 -2.946 1.939 1.00 0.00 C ATOM 509 NE2 HIS A 35 -9.579 -3.469 1.670 1.00 0.00 N ATOM 0 H HIS A 35 -5.363 -6.948 3.630 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.157 -4.957 4.918 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -7.487 -6.896 2.708 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -8.815 -6.771 3.845 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -10.481 -5.371 2.091 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.005 -1.958 1.669 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -10.334 -2.990 1.179 1.00 0.00 H new ATOM 517 N SER A 36 -6.207 -6.844 6.689 1.00 0.00 N ATOM 518 CA SER A 36 -6.317 -7.595 7.929 1.00 0.00 C ATOM 519 C SER A 36 -6.232 -9.095 7.642 1.00 0.00 C ATOM 520 O SER A 36 -6.723 -9.563 6.615 1.00 0.00 O ATOM 521 CB SER A 36 -7.623 -7.267 8.657 1.00 0.00 C ATOM 522 OG SER A 36 -8.578 -8.316 8.537 1.00 0.00 O ATOM 0 H SER A 36 -5.361 -6.280 6.606 1.00 0.00 H new ATOM 0 HA SER A 36 -5.489 -7.308 8.577 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.415 -7.085 9.711 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.043 -6.346 8.252 1.00 0.00 H new ATOM 0 HG SER A 36 -8.784 -8.464 7.590 1.00 0.00 H new ATOM 528 N GLY A 37 -5.607 -9.807 8.567 1.00 0.00 N ATOM 529 CA GLY A 37 -5.474 -11.249 8.439 1.00 0.00 C ATOM 530 C GLY A 37 -4.768 -11.621 7.135 1.00 0.00 C ATOM 531 O GLY A 37 -5.259 -12.454 6.373 1.00 0.00 O ATOM 0 H GLY A 37 -5.187 -9.413 9.409 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.912 -11.642 9.286 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.460 -11.713 8.468 1.00 0.00 H new ATOM 535 N TYR A 38 -3.626 -10.986 6.915 1.00 0.00 N ATOM 536 CA TYR A 38 -2.888 -11.178 5.679 1.00 0.00 C ATOM 537 C TYR A 38 -1.435 -11.564 5.962 1.00 0.00 C ATOM 538 O TYR A 38 -0.960 -11.425 7.088 1.00 0.00 O ATOM 539 CB TYR A 38 -2.913 -9.829 4.958 1.00 0.00 C ATOM 540 CG TYR A 38 -3.642 -9.856 3.612 1.00 0.00 C ATOM 541 CD1 TYR A 38 -5.021 -9.883 3.576 1.00 0.00 C ATOM 542 CD2 TYR A 38 -2.920 -9.853 2.437 1.00 0.00 C ATOM 543 CE1 TYR A 38 -5.707 -9.908 2.310 1.00 0.00 C ATOM 544 CE2 TYR A 38 -3.606 -9.879 1.171 1.00 0.00 C ATOM 545 CZ TYR A 38 -4.965 -9.904 1.170 1.00 0.00 C ATOM 546 OH TYR A 38 -5.613 -9.928 -0.026 1.00 0.00 O ATOM 0 H TYR A 38 -3.194 -10.337 7.573 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.334 -11.977 5.087 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -3.391 -9.092 5.604 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.888 -9.495 4.798 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -5.586 -9.885 4.497 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -1.841 -9.831 2.466 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.786 -9.929 2.267 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -3.053 -9.879 0.243 1.00 0.00 H new ATOM 0 HH TYR A 38 -4.957 -9.921 -0.754 1.00 0.00 H new ATOM 556 N VAL A 39 -0.769 -12.041 4.921 1.00 0.00 N ATOM 557 CA VAL A 39 0.601 -12.506 5.058 1.00 0.00 C ATOM 558 C VAL A 39 1.375 -12.184 3.778 1.00 0.00 C ATOM 559 O VAL A 39 0.918 -11.393 2.955 1.00 0.00 O ATOM 560 CB VAL A 39 0.616 -13.996 5.406 1.00 0.00 C ATOM 561 CG1 VAL A 39 1.828 -14.345 6.271 1.00 0.00 C ATOM 562 CG2 VAL A 39 -0.687 -14.412 6.094 1.00 0.00 C ATOM 0 H VAL A 39 -1.153 -12.116 3.979 1.00 0.00 H new ATOM 0 HA VAL A 39 1.099 -11.989 5.878 1.00 0.00 H new ATOM 0 HB VAL A 39 0.697 -14.556 4.475 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.814 -15.410 6.504 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.743 -14.104 5.730 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.792 -13.771 7.197 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.650 -15.475 6.331 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.812 -13.840 7.013 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.528 -14.217 5.429 1.00 0.00 H new ATOM 572 N GLY A 40 2.534 -12.813 3.652 1.00 0.00 N ATOM 573 CA GLY A 40 3.335 -12.670 2.448 1.00 0.00 C ATOM 574 C GLY A 40 4.074 -11.329 2.438 1.00 0.00 C ATOM 575 O GLY A 40 4.550 -10.871 3.475 1.00 0.00 O ATOM 0 H GLY A 40 2.938 -13.423 4.363 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.054 -13.486 2.386 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.694 -12.743 1.569 1.00 0.00 H new ATOM 579 N ALA A 41 4.146 -10.739 1.254 1.00 0.00 N ATOM 580 CA ALA A 41 4.836 -9.471 1.092 1.00 0.00 C ATOM 581 C ALA A 41 4.034 -8.577 0.144 1.00 0.00 C ATOM 582 O ALA A 41 3.611 -9.020 -0.924 1.00 0.00 O ATOM 583 CB ALA A 41 6.260 -9.725 0.590 1.00 0.00 C ATOM 0 H ALA A 41 3.738 -11.115 0.398 1.00 0.00 H new ATOM 0 HA ALA A 41 4.915 -8.952 2.047 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.778 -8.774 0.468 1.00 0.00 H new ATOM 0 HB2 ALA A 41 6.796 -10.340 1.313 1.00 0.00 H new ATOM 0 HB3 ALA A 41 6.221 -10.242 -0.369 1.00 0.00 H new ATOM 589 N ARG A 42 3.851 -7.335 0.566 1.00 0.00 N ATOM 590 CA ARG A 42 3.063 -6.390 -0.206 1.00 0.00 C ATOM 591 C ARG A 42 1.604 -6.846 -0.276 1.00 0.00 C ATOM 592 O ARG A 42 0.867 -6.445 -1.175 1.00 0.00 O ATOM 593 CB ARG A 42 3.615 -6.246 -1.627 1.00 0.00 C ATOM 594 CG ARG A 42 5.111 -5.931 -1.605 1.00 0.00 C ATOM 595 CD ARG A 42 5.731 -6.118 -2.990 1.00 0.00 C ATOM 596 NE ARG A 42 7.164 -5.748 -2.958 1.00 0.00 N ATOM 597 CZ ARG A 42 8.147 -6.564 -2.521 1.00 0.00 C ATOM 598 NH1 ARG A 42 7.832 -7.771 -2.091 1.00 0.00 N ATOM 599 NH2 ARG A 42 9.432 -6.151 -2.524 1.00 0.00 N ATOM 0 H ARG A 42 4.235 -6.961 1.434 1.00 0.00 H new ATOM 0 HA ARG A 42 3.120 -5.423 0.294 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.442 -7.167 -2.183 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.080 -5.453 -2.150 1.00 0.00 H new ATOM 0 HG2 ARG A 42 5.265 -4.906 -1.269 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.612 -6.580 -0.887 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.622 -7.154 -3.309 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.204 -5.502 -3.719 1.00 0.00 H new ATOM 0 HE ARG A 42 7.425 -4.818 -3.287 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.858 -8.075 -2.092 1.00 0.00 H new ATOM 0 HH12 ARG A 42 8.562 -8.400 -1.757 1.00 0.00 H new ATOM 0 HH21 ARG A 42 9.666 -5.216 -2.858 1.00 0.00 H new ATOM 0 HH22 ARG A 42 10.169 -6.774 -2.192 1.00 0.00 H new ATOM 609 N CYS A 43 1.232 -7.681 0.684 1.00 0.00 N ATOM 610 CA CYS A 43 -0.117 -8.217 0.727 1.00 0.00 C ATOM 611 C CYS A 43 -0.344 -9.050 -0.537 1.00 0.00 C ATOM 612 O CYS A 43 -1.430 -9.027 -1.114 1.00 0.00 O ATOM 613 CB CYS A 43 -1.162 -7.109 0.874 1.00 0.00 C ATOM 614 SG CYS A 43 -0.707 -5.775 2.040 1.00 0.00 S ATOM 0 H CYS A 43 1.842 -7.999 1.437 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.230 -8.852 1.606 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.345 -6.669 -0.106 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.100 -7.555 1.203 1.00 0.00 H new ATOM 619 N GLU A 44 0.699 -9.768 -0.928 1.00 0.00 N ATOM 620 CA GLU A 44 0.606 -10.663 -2.069 1.00 0.00 C ATOM 621 C GLU A 44 -0.074 -11.972 -1.663 1.00 0.00 C ATOM 622 O GLU A 44 -0.650 -12.663 -2.501 1.00 0.00 O ATOM 623 CB GLU A 44 1.987 -10.927 -2.673 1.00 0.00 C ATOM 624 CG GLU A 44 2.420 -9.771 -3.576 1.00 0.00 C ATOM 625 CD GLU A 44 3.898 -9.894 -3.953 1.00 0.00 C ATOM 626 OE1 GLU A 44 4.585 -10.809 -3.477 1.00 0.00 O ATOM 627 OE2 GLU A 44 4.328 -8.997 -4.774 1.00 0.00 O ATOM 0 H GLU A 44 1.613 -9.748 -0.475 1.00 0.00 H new ATOM 0 HA GLU A 44 -0.003 -10.182 -2.834 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.717 -11.063 -1.875 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.966 -11.853 -3.247 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.810 -9.762 -4.479 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.249 -8.823 -3.066 1.00 0.00 H new ATOM 634 N HIS A 45 0.015 -12.272 -0.375 1.00 0.00 N ATOM 635 CA HIS A 45 -0.584 -13.486 0.153 1.00 0.00 C ATOM 636 C HIS A 45 -1.523 -13.135 1.308 1.00 0.00 C ATOM 637 O HIS A 45 -1.438 -12.046 1.872 1.00 0.00 O ATOM 638 CB HIS A 45 0.494 -14.495 0.551 1.00 0.00 C ATOM 639 CG HIS A 45 0.165 -15.924 0.188 1.00 0.00 C ATOM 640 ND1 HIS A 45 0.205 -16.393 -1.113 1.00 0.00 N ATOM 641 CD2 HIS A 45 -0.210 -16.978 0.968 1.00 0.00 C ATOM 642 CE1 HIS A 45 -0.133 -17.675 -1.105 1.00 0.00 C ATOM 643 NE2 HIS A 45 -0.391 -18.035 0.185 1.00 0.00 N ATOM 0 H HIS A 45 0.493 -11.696 0.318 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.181 -13.967 -0.621 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.432 -14.216 0.071 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.655 -14.433 1.627 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.338 -16.957 2.040 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -0.193 -18.321 -1.968 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.676 -18.963 0.497 1.00 0.00 H new ATOM 651 N ALA A 46 -2.398 -14.079 1.626 1.00 0.00 N ATOM 652 CA ALA A 46 -3.360 -13.878 2.696 1.00 0.00 C ATOM 653 C ALA A 46 -3.342 -15.093 3.627 1.00 0.00 C ATOM 654 O ALA A 46 -2.659 -16.079 3.353 1.00 0.00 O ATOM 655 CB ALA A 46 -4.744 -13.622 2.098 1.00 0.00 C ATOM 0 H ALA A 46 -2.460 -14.985 1.161 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.096 -13.003 3.290 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.465 -13.471 2.901 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -4.710 -12.732 1.469 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -5.045 -14.480 1.497 1.00 0.00 H new ATOM 661 N ASP A 47 -4.102 -14.982 4.706 1.00 0.00 N ATOM 662 CA ASP A 47 -4.179 -16.057 5.680 1.00 0.00 C ATOM 663 C ASP A 47 -5.029 -17.195 5.113 1.00 0.00 C ATOM 664 O ASP A 47 -5.765 -17.002 4.146 1.00 0.00 O ATOM 665 CB ASP A 47 -4.833 -15.579 6.978 1.00 0.00 C ATOM 666 CG ASP A 47 -6.330 -15.285 6.877 1.00 0.00 C ATOM 667 OD1 ASP A 47 -6.700 -14.702 5.787 1.00 0.00 O ATOM 668 OD2 ASP A 47 -7.106 -15.598 7.793 1.00 0.00 O ATOM 0 H ASP A 47 -4.670 -14.164 4.927 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.164 -16.394 5.890 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.678 -16.337 7.746 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.323 -14.676 7.313 1.00 0.00 H new