USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 270 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 Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= -0.108 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.602 X(o=-0.6,f=-0.19) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.122 USER MOD Single : A 20 SER OG : rot 59:sc= 0.17 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0584 USER MOD Single : A 47 CYS SG : rot 180:sc= 0.0637 USER MOD Single : A 52 GLN : amide:sc= -0.364 X(o=-0.36,f=-0.086) USER MOD Single : A 54 GLN : amide:sc=-0.00769 K(o=-0.0077,f=-1.4) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 3 -10.921 -1.678 7.649 1.00 0.00 N ATOM 32 CA CYS A 3 -12.020 -0.906 7.076 1.00 0.00 C ATOM 33 C CYS A 3 -13.171 -0.766 8.069 1.00 0.00 C ATOM 34 O CYS A 3 -12.986 -0.934 9.275 1.00 0.00 O ATOM 35 CB CYS A 3 -12.520 -1.565 5.788 1.00 0.00 C ATOM 36 SG CYS A 3 -11.192 -2.141 4.684 1.00 0.00 S ATOM 0 HA CYS A 3 -11.643 0.090 6.845 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -13.154 -2.412 6.049 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -13.144 -0.854 5.247 1.00 0.00 H new ATOM 41 N ASP A 4 -14.359 -0.457 7.554 1.00 0.00 N ATOM 42 CA ASP A 4 -15.539 -0.293 8.395 1.00 0.00 C ATOM 43 C ASP A 4 -16.158 -1.648 8.738 1.00 0.00 C ATOM 44 O ASP A 4 -15.716 -2.321 9.671 1.00 0.00 O ATOM 45 CB ASP A 4 -16.569 0.597 7.694 1.00 0.00 C ATOM 46 CG ASP A 4 -17.491 1.298 8.672 1.00 0.00 C ATOM 47 OD1 ASP A 4 -16.981 1.946 9.609 1.00 0.00 O ATOM 48 OD2 ASP A 4 -18.724 1.199 8.499 1.00 0.00 O ATOM 0 H ASP A 4 -14.528 -0.315 6.558 1.00 0.00 H new ATOM 0 HA ASP A 4 -15.231 0.186 9.324 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -16.050 1.342 7.091 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -17.163 -0.009 7.010 1.00 0.00 H new ATOM 53 N ASN A 5 -17.179 -2.044 7.980 1.00 0.00 N ATOM 54 CA ASN A 5 -17.854 -3.319 8.205 1.00 0.00 C ATOM 55 C ASN A 5 -18.829 -3.626 7.073 1.00 0.00 C ATOM 56 O ASN A 5 -18.986 -4.780 6.673 1.00 0.00 O ATOM 57 CB ASN A 5 -18.596 -3.300 9.543 1.00 0.00 C ATOM 58 CG ASN A 5 -19.358 -4.586 9.797 1.00 0.00 C ATOM 59 OD1 ASN A 5 -18.769 -5.617 10.123 1.00 0.00 O ATOM 60 ND2 ASN A 5 -20.676 -4.531 9.650 1.00 0.00 N ATOM 0 H ASN A 5 -17.556 -1.499 7.205 1.00 0.00 H new ATOM 0 HA ASN A 5 -17.096 -4.102 8.230 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -17.881 -3.138 10.350 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -19.290 -2.460 9.559 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -21.242 -5.365 9.809 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -21.123 -3.655 9.378 1.00 0.00 H new ATOM 67 N VAL A 6 -19.480 -2.586 6.559 1.00 0.00 N ATOM 68 CA VAL A 6 -20.438 -2.746 5.470 1.00 0.00 C ATOM 69 C VAL A 6 -19.725 -3.029 4.154 1.00 0.00 C ATOM 70 O VAL A 6 -20.349 -3.442 3.175 1.00 0.00 O ATOM 71 CB VAL A 6 -21.321 -1.494 5.300 1.00 0.00 C ATOM 72 CG1 VAL A 6 -22.384 -1.437 6.386 1.00 0.00 C ATOM 73 CG2 VAL A 6 -20.472 -0.232 5.308 1.00 0.00 C ATOM 0 H VAL A 6 -19.362 -1.625 6.879 1.00 0.00 H new ATOM 0 HA VAL A 6 -21.073 -3.593 5.732 1.00 0.00 H new ATOM 0 HB VAL A 6 -21.824 -1.558 4.335 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -22.997 -0.546 6.249 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -23.014 -2.324 6.325 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -21.904 -1.400 7.364 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -21.115 0.640 5.187 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -19.937 -0.159 6.255 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -19.755 -0.271 4.488 1.00 0.00 H new ATOM 83 N SER A 7 -18.416 -2.801 4.137 1.00 0.00 N ATOM 84 CA SER A 7 -17.616 -3.028 2.940 1.00 0.00 C ATOM 85 C SER A 7 -16.871 -4.355 3.024 1.00 0.00 C ATOM 86 O SER A 7 -16.771 -4.955 4.095 1.00 0.00 O ATOM 87 CB SER A 7 -16.623 -1.883 2.741 1.00 0.00 C ATOM 88 OG SER A 7 -15.915 -2.025 1.522 1.00 0.00 O ATOM 0 H SER A 7 -17.887 -2.459 4.939 1.00 0.00 H new ATOM 0 HA SER A 7 -18.291 -3.067 2.085 1.00 0.00 H new ATOM 0 HB2 SER A 7 -17.155 -0.932 2.747 1.00 0.00 H new ATOM 0 HB3 SER A 7 -15.919 -1.860 3.573 1.00 0.00 H new ATOM 0 HG SER A 7 -15.288 -1.279 1.419 1.00 0.00 H new ATOM 94 N SER A 8 -16.349 -4.807 1.889 1.00 0.00 N ATOM 95 CA SER A 8 -15.610 -6.063 1.832 1.00 0.00 C ATOM 96 C SER A 8 -14.766 -6.138 0.565 1.00 0.00 C ATOM 97 O SER A 8 -15.288 -6.359 -0.528 1.00 0.00 O ATOM 98 CB SER A 8 -16.576 -7.248 1.885 1.00 0.00 C ATOM 99 OG SER A 8 -16.239 -8.135 2.936 1.00 0.00 O ATOM 0 H SER A 8 -16.424 -4.322 0.995 1.00 0.00 H new ATOM 0 HA SER A 8 -14.945 -6.106 2.694 1.00 0.00 H new ATOM 0 HB2 SER A 8 -17.594 -6.885 2.024 1.00 0.00 H new ATOM 0 HB3 SER A 8 -16.555 -7.781 0.934 1.00 0.00 H new ATOM 0 HG SER A 8 -16.873 -8.882 2.949 1.00 0.00 H new ATOM 105 N CYS A 9 -13.459 -5.956 0.720 1.00 0.00 N ATOM 106 CA CYS A 9 -12.542 -6.007 -0.413 1.00 0.00 C ATOM 107 C CYS A 9 -11.746 -7.311 -0.403 1.00 0.00 C ATOM 108 O CYS A 9 -11.518 -7.898 0.656 1.00 0.00 O ATOM 109 CB CYS A 9 -11.591 -4.808 -0.382 1.00 0.00 C ATOM 110 SG CYS A 9 -12.422 -3.206 -0.128 1.00 0.00 S ATOM 0 H CYS A 9 -13.011 -5.772 1.618 1.00 0.00 H new ATOM 0 HA CYS A 9 -13.129 -5.967 -1.331 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -10.861 -4.957 0.414 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -11.037 -4.773 -1.320 1.00 0.00 H new ATOM 115 N PRO A 10 -11.312 -7.787 -1.585 1.00 0.00 N ATOM 116 CA PRO A 10 -10.547 -9.027 -1.701 1.00 0.00 C ATOM 117 C PRO A 10 -9.058 -8.813 -1.457 1.00 0.00 C ATOM 118 O PRO A 10 -8.531 -7.724 -1.686 1.00 0.00 O ATOM 119 CB PRO A 10 -10.800 -9.440 -3.147 1.00 0.00 C ATOM 120 CG PRO A 10 -10.962 -8.153 -3.884 1.00 0.00 C ATOM 121 CD PRO A 10 -11.541 -7.161 -2.903 1.00 0.00 C ATOM 0 HA PRO A 10 -10.846 -9.773 -0.965 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.968 -10.022 -3.544 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.692 -10.060 -3.232 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.004 -7.803 -4.268 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.622 -8.279 -4.742 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.047 -6.192 -2.976 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.602 -6.992 -3.086 1.00 0.00 H new ATOM 129 N SER A 11 -8.386 -9.861 -0.986 1.00 0.00 N ATOM 130 CA SER A 11 -6.956 -9.794 -0.702 1.00 0.00 C ATOM 131 C SER A 11 -6.652 -8.670 0.285 1.00 0.00 C ATOM 132 O SER A 11 -7.544 -8.184 0.979 1.00 0.00 O ATOM 133 CB SER A 11 -6.167 -9.587 -1.997 1.00 0.00 C ATOM 134 OG SER A 11 -5.441 -10.754 -2.344 1.00 0.00 O ATOM 0 H SER A 11 -8.811 -10.768 -0.793 1.00 0.00 H new ATOM 0 HA SER A 11 -6.653 -10.739 -0.251 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.850 -9.326 -2.805 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.480 -8.749 -1.878 1.00 0.00 H new ATOM 0 HG SER A 11 -4.947 -10.597 -3.176 1.00 0.00 H new ATOM 140 N SER A 12 -5.387 -8.264 0.342 1.00 0.00 N ATOM 141 CA SER A 12 -4.969 -7.197 1.244 1.00 0.00 C ATOM 142 C SER A 12 -5.043 -5.841 0.550 1.00 0.00 C ATOM 143 O SER A 12 -4.052 -5.115 0.475 1.00 0.00 O ATOM 144 CB SER A 12 -3.548 -7.456 1.745 1.00 0.00 C ATOM 145 OG SER A 12 -3.372 -8.817 2.095 1.00 0.00 O ATOM 0 H SER A 12 -4.635 -8.657 -0.225 1.00 0.00 H new ATOM 0 HA SER A 12 -5.648 -7.183 2.096 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.830 -7.180 0.972 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.343 -6.825 2.610 1.00 0.00 H new ATOM 0 HG SER A 12 -2.455 -8.958 2.411 1.00 0.00 H new ATOM 151 N ASP A 13 -6.225 -5.509 0.042 1.00 0.00 N ATOM 152 CA ASP A 13 -6.435 -4.242 -0.651 1.00 0.00 C ATOM 153 C ASP A 13 -6.745 -3.121 0.335 1.00 0.00 C ATOM 154 O ASP A 13 -7.108 -3.374 1.484 1.00 0.00 O ATOM 155 CB ASP A 13 -7.574 -4.381 -1.662 1.00 0.00 C ATOM 156 CG ASP A 13 -7.130 -5.052 -2.946 1.00 0.00 C ATOM 157 OD1 ASP A 13 -6.279 -5.964 -2.877 1.00 0.00 O ATOM 158 OD2 ASP A 13 -7.632 -4.666 -4.022 1.00 0.00 O ATOM 0 H ASP A 13 -7.054 -6.101 0.097 1.00 0.00 H new ATOM 0 HA ASP A 13 -5.516 -3.986 -1.177 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.384 -4.958 -1.215 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -7.975 -3.394 -1.891 1.00 0.00 H new ATOM 163 N THR A 14 -6.601 -1.879 -0.123 1.00 0.00 N ATOM 164 CA THR A 14 -6.864 -0.717 0.718 1.00 0.00 C ATOM 165 C THR A 14 -8.298 -0.226 0.546 1.00 0.00 C ATOM 166 O THR A 14 -8.844 -0.245 -0.558 1.00 0.00 O ATOM 167 CB THR A 14 -5.896 0.439 0.405 1.00 0.00 C ATOM 168 OG1 THR A 14 -6.304 1.622 1.103 1.00 0.00 O ATOM 169 CG2 THR A 14 -5.847 0.718 -1.090 1.00 0.00 C ATOM 0 H THR A 14 -6.304 -1.653 -1.072 1.00 0.00 H new ATOM 0 HA THR A 14 -6.713 -1.036 1.749 1.00 0.00 H new ATOM 0 HB THR A 14 -4.899 0.147 0.735 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.683 2.352 0.900 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.156 1.539 -1.285 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.508 -0.174 -1.616 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.842 0.990 -1.442 1.00 0.00 H new ATOM 177 N CYS A 15 -8.901 0.211 1.649 1.00 0.00 N ATOM 178 CA CYS A 15 -10.273 0.704 1.628 1.00 0.00 C ATOM 179 C CYS A 15 -10.314 2.216 1.433 1.00 0.00 C ATOM 180 O CYS A 15 -10.258 2.981 2.396 1.00 0.00 O ATOM 181 CB CYS A 15 -10.990 0.316 2.921 1.00 0.00 C ATOM 182 SG CYS A 15 -11.704 -1.359 2.886 1.00 0.00 S ATOM 0 H CYS A 15 -8.460 0.233 2.568 1.00 0.00 H new ATOM 0 HA CYS A 15 -10.786 0.244 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -10.287 0.385 3.751 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -11.784 1.036 3.116 1.00 0.00 H new ATOM 187 N CYS A 16 -10.418 2.635 0.176 1.00 0.00 N ATOM 188 CA CYS A 16 -10.476 4.052 -0.158 1.00 0.00 C ATOM 189 C CYS A 16 -11.923 4.535 -0.160 1.00 0.00 C ATOM 190 O CYS A 16 -12.632 4.410 -1.159 1.00 0.00 O ATOM 191 CB CYS A 16 -9.837 4.306 -1.524 1.00 0.00 C ATOM 192 SG CYS A 16 -9.268 6.004 -1.770 1.00 0.00 S ATOM 0 H CYS A 16 -10.464 2.011 -0.629 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.919 4.608 0.597 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.992 3.629 -1.649 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -10.560 4.060 -2.302 1.00 0.00 H new ATOM 0 HG CYS A 16 -8.741 6.118 -2.953 1.00 0.00 H new ATOM 198 N GLN A 17 -12.352 5.077 0.973 1.00 0.00 N ATOM 199 CA GLN A 17 -13.715 5.572 1.119 1.00 0.00 C ATOM 200 C GLN A 17 -13.932 6.837 0.294 1.00 0.00 C ATOM 201 O GLN A 17 -13.050 7.691 0.202 1.00 0.00 O ATOM 202 CB GLN A 17 -14.013 5.840 2.593 1.00 0.00 C ATOM 203 CG GLN A 17 -15.451 6.257 2.859 1.00 0.00 C ATOM 204 CD GLN A 17 -15.555 7.383 3.869 1.00 0.00 C ATOM 205 OE1 GLN A 17 -16.385 7.343 4.777 1.00 0.00 O ATOM 206 NE2 GLN A 17 -14.709 8.396 3.715 1.00 0.00 N ATOM 0 H GLN A 17 -11.774 5.185 1.806 1.00 0.00 H new ATOM 0 HA GLN A 17 -14.400 4.810 0.748 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -13.792 4.941 3.169 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -13.344 6.622 2.954 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -15.914 6.570 1.923 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -16.014 5.396 3.221 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -14.037 8.387 2.948 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -14.731 9.182 4.364 1.00 0.00 H new ATOM 215 N LEU A 18 -15.114 6.945 -0.307 1.00 0.00 N ATOM 216 CA LEU A 18 -15.458 8.099 -1.132 1.00 0.00 C ATOM 217 C LEU A 18 -15.898 9.280 -0.269 1.00 0.00 C ATOM 218 O LEU A 18 -15.438 9.437 0.862 1.00 0.00 O ATOM 219 CB LEU A 18 -16.569 7.727 -2.118 1.00 0.00 C ATOM 220 CG LEU A 18 -16.472 6.319 -2.712 1.00 0.00 C ATOM 221 CD1 LEU A 18 -17.663 6.040 -3.615 1.00 0.00 C ATOM 222 CD2 LEU A 18 -15.169 6.150 -3.481 1.00 0.00 C ATOM 0 H LEU A 18 -15.852 6.244 -0.237 1.00 0.00 H new ATOM 0 HA LEU A 18 -14.569 8.397 -1.688 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -17.529 7.825 -1.612 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -16.564 8.449 -2.934 1.00 0.00 H new ATOM 0 HG LEU A 18 -16.483 5.599 -1.893 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -17.578 5.035 -4.029 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -18.584 6.118 -3.037 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -17.682 6.767 -4.427 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -15.119 5.143 -3.895 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -15.128 6.878 -4.291 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -14.326 6.308 -2.808 1.00 0.00 H new ATOM 234 N THR A 19 -16.789 10.109 -0.815 1.00 0.00 N ATOM 235 CA THR A 19 -17.294 11.276 -0.101 1.00 0.00 C ATOM 236 C THR A 19 -17.796 10.897 1.289 1.00 0.00 C ATOM 237 O THR A 19 -17.199 11.276 2.297 1.00 0.00 O ATOM 238 CB THR A 19 -18.439 11.955 -0.877 1.00 0.00 C ATOM 239 OG1 THR A 19 -18.757 11.194 -2.049 1.00 0.00 O ATOM 240 CG2 THR A 19 -18.058 13.374 -1.276 1.00 0.00 C ATOM 0 H THR A 19 -17.175 9.991 -1.752 1.00 0.00 H new ATOM 0 HA THR A 19 -16.462 11.973 -0.007 1.00 0.00 H new ATOM 0 HB THR A 19 -19.312 12.000 -0.225 1.00 0.00 H new ATOM 0 HG1 THR A 19 -19.487 11.632 -2.535 1.00 0.00 H new ATOM 0 HG21 THR A 19 -18.882 13.832 -1.822 1.00 0.00 H new ATOM 0 HG22 THR A 19 -17.846 13.959 -0.381 1.00 0.00 H new ATOM 0 HG23 THR A 19 -17.172 13.348 -1.911 1.00 0.00 H new ATOM 248 N SER A 20 -18.892 10.145 1.332 1.00 0.00 N ATOM 249 CA SER A 20 -19.476 9.713 2.598 1.00 0.00 C ATOM 250 C SER A 20 -20.644 8.761 2.365 1.00 0.00 C ATOM 251 O SER A 20 -21.708 9.172 1.903 1.00 0.00 O ATOM 252 CB SER A 20 -19.951 10.925 3.402 1.00 0.00 C ATOM 253 OG SER A 20 -19.119 11.149 4.528 1.00 0.00 O ATOM 0 H SER A 20 -19.394 9.822 0.505 1.00 0.00 H new ATOM 0 HA SER A 20 -18.706 9.185 3.161 1.00 0.00 H new ATOM 0 HB2 SER A 20 -19.952 11.810 2.765 1.00 0.00 H new ATOM 0 HB3 SER A 20 -20.978 10.767 3.731 1.00 0.00 H new ATOM 0 HG SER A 20 -18.196 11.287 4.230 1.00 0.00 H new ATOM 259 N GLY A 21 -20.442 7.489 2.694 1.00 0.00 N ATOM 260 CA GLY A 21 -21.495 6.505 2.519 1.00 0.00 C ATOM 261 C GLY A 21 -21.019 5.249 1.813 1.00 0.00 C ATOM 262 O GLY A 21 -21.356 4.138 2.222 1.00 0.00 O ATOM 0 H GLY A 21 -19.571 7.123 3.078 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -21.900 6.236 3.495 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -22.310 6.950 1.948 1.00 0.00 H new ATOM 266 N GLU A 22 -20.242 5.424 0.749 1.00 0.00 N ATOM 267 CA GLU A 22 -19.731 4.291 -0.015 1.00 0.00 C ATOM 268 C GLU A 22 -18.226 4.127 0.178 1.00 0.00 C ATOM 269 O GLU A 22 -17.520 5.091 0.474 1.00 0.00 O ATOM 270 CB GLU A 22 -20.049 4.468 -1.501 1.00 0.00 C ATOM 271 CG GLU A 22 -21.528 4.344 -1.827 1.00 0.00 C ATOM 272 CD GLU A 22 -21.944 2.915 -2.114 1.00 0.00 C ATOM 273 OE1 GLU A 22 -21.827 2.067 -1.203 1.00 0.00 O ATOM 274 OE2 GLU A 22 -22.385 2.642 -3.250 1.00 0.00 O ATOM 0 H GLU A 22 -19.953 6.337 0.397 1.00 0.00 H new ATOM 0 HA GLU A 22 -20.222 3.390 0.354 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -19.695 5.447 -1.825 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -19.496 3.723 -2.073 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -22.114 4.728 -0.992 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -21.759 4.966 -2.692 1.00 0.00 H new ATOM 281 N TRP A 23 -17.746 2.899 0.004 1.00 0.00 N ATOM 282 CA TRP A 23 -16.326 2.598 0.154 1.00 0.00 C ATOM 283 C TRP A 23 -15.782 1.930 -1.105 1.00 0.00 C ATOM 284 O TRP A 23 -16.335 0.935 -1.577 1.00 0.00 O ATOM 285 CB TRP A 23 -16.097 1.685 1.361 1.00 0.00 C ATOM 286 CG TRP A 23 -16.248 2.380 2.680 1.00 0.00 C ATOM 287 CD1 TRP A 23 -17.394 2.900 3.208 1.00 0.00 C ATOM 288 CD2 TRP A 23 -15.215 2.626 3.641 1.00 0.00 C ATOM 289 NE1 TRP A 23 -17.138 3.455 4.438 1.00 0.00 N ATOM 290 CE2 TRP A 23 -15.807 3.299 4.727 1.00 0.00 C ATOM 291 CE3 TRP A 23 -13.847 2.341 3.690 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -15.079 3.692 5.847 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -13.126 2.732 4.802 1.00 0.00 C ATOM 294 CH2 TRP A 23 -13.742 3.399 5.868 1.00 0.00 C ATOM 0 H TRP A 23 -18.322 2.094 -0.242 1.00 0.00 H new ATOM 0 HA TRP A 23 -15.796 3.537 0.312 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -16.801 0.854 1.316 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -15.096 1.258 1.298 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -18.361 2.878 2.728 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -17.826 3.909 5.039 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -13.363 1.825 2.874 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -15.552 4.209 6.669 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -12.068 2.519 4.850 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.150 3.688 6.724 1.00 0.00 H new ATOM 305 N GLY A 24 -14.696 2.477 -1.646 1.00 0.00 N ATOM 306 CA GLY A 24 -14.103 1.911 -2.844 1.00 0.00 C ATOM 307 C GLY A 24 -12.817 1.163 -2.556 1.00 0.00 C ATOM 308 O GLY A 24 -11.953 1.657 -1.833 1.00 0.00 O ATOM 0 H GLY A 24 -14.218 3.299 -1.277 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -14.816 1.234 -3.314 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -13.903 2.709 -3.559 1.00 0.00 H new ATOM 312 N CYS A 25 -12.690 -0.031 -3.125 1.00 0.00 N ATOM 313 CA CYS A 25 -11.498 -0.849 -2.926 1.00 0.00 C ATOM 314 C CYS A 25 -10.440 -0.529 -3.977 1.00 0.00 C ATOM 315 O CYS A 25 -10.696 -0.627 -5.177 1.00 0.00 O ATOM 316 CB CYS A 25 -11.857 -2.336 -2.982 1.00 0.00 C ATOM 317 SG CYS A 25 -13.269 -2.804 -1.930 1.00 0.00 S ATOM 0 H CYS A 25 -13.397 -0.454 -3.727 1.00 0.00 H new ATOM 0 HA CYS A 25 -11.090 -0.619 -1.942 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -12.082 -2.605 -4.014 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -10.986 -2.920 -2.683 1.00 0.00 H new ATOM 322 N CYS A 26 -9.253 -0.144 -3.519 1.00 0.00 N ATOM 323 CA CYS A 26 -8.158 0.193 -4.423 1.00 0.00 C ATOM 324 C CYS A 26 -7.017 -0.814 -4.298 1.00 0.00 C ATOM 325 O CYS A 26 -6.864 -1.463 -3.263 1.00 0.00 O ATOM 326 CB CYS A 26 -7.644 1.604 -4.128 1.00 0.00 C ATOM 327 SG CYS A 26 -8.157 2.843 -5.340 1.00 0.00 S ATOM 0 H CYS A 26 -9.025 -0.058 -2.529 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.538 0.157 -5.444 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -7.995 1.908 -3.142 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -6.555 1.581 -4.086 1.00 0.00 H new ATOM 0 HG CYS A 26 -7.676 4.003 -5.005 1.00 0.00 H new ATOM 333 N PRO A 27 -6.194 -0.961 -5.357 1.00 0.00 N ATOM 334 CA PRO A 27 -5.063 -1.897 -5.355 1.00 0.00 C ATOM 335 C PRO A 27 -4.151 -1.702 -4.147 1.00 0.00 C ATOM 336 O PRO A 27 -4.268 -0.713 -3.423 1.00 0.00 O ATOM 337 CB PRO A 27 -4.315 -1.561 -6.647 1.00 0.00 C ATOM 338 CG PRO A 27 -5.350 -0.969 -7.539 1.00 0.00 C ATOM 339 CD PRO A 27 -6.300 -0.231 -6.637 1.00 0.00 C ATOM 0 HA PRO A 27 -5.396 -2.933 -5.298 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.502 -0.859 -6.463 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -3.872 -2.452 -7.091 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -4.899 -0.294 -8.266 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.869 -1.744 -8.103 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.018 0.816 -6.527 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.318 -0.248 -7.026 1.00 0.00 H new ATOM 347 N ILE A 28 -3.243 -2.649 -3.936 1.00 0.00 N ATOM 348 CA ILE A 28 -2.315 -2.577 -2.815 1.00 0.00 C ATOM 349 C ILE A 28 -0.866 -2.671 -3.287 1.00 0.00 C ATOM 350 O ILE A 28 -0.501 -3.585 -4.027 1.00 0.00 O ATOM 351 CB ILE A 28 -2.586 -3.694 -1.786 1.00 0.00 C ATOM 352 CG1 ILE A 28 -1.576 -3.624 -0.638 1.00 0.00 C ATOM 353 CG2 ILE A 28 -2.533 -5.058 -2.457 1.00 0.00 C ATOM 354 CD1 ILE A 28 -1.990 -2.686 0.474 1.00 0.00 C ATOM 0 H ILE A 28 -3.131 -3.474 -4.526 1.00 0.00 H new ATOM 0 HA ILE A 28 -2.473 -1.610 -2.338 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.585 -3.548 -1.375 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -1.436 -4.624 -0.226 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -0.612 -3.304 -1.032 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -2.726 -5.835 -1.717 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -3.289 -5.107 -3.241 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.546 -5.210 -2.894 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -1.228 -2.687 1.253 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.102 -1.677 0.076 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.939 -3.017 0.895 1.00 0.00 H new ATOM 366 N PRO A 29 -0.017 -1.721 -2.861 1.00 0.00 N ATOM 367 CA PRO A 29 1.385 -1.683 -3.228 1.00 0.00 C ATOM 368 C PRO A 29 2.267 -2.327 -2.164 1.00 0.00 C ATOM 369 O PRO A 29 3.338 -1.813 -1.838 1.00 0.00 O ATOM 370 CB PRO A 29 1.651 -0.181 -3.313 1.00 0.00 C ATOM 371 CG PRO A 29 0.670 0.456 -2.369 1.00 0.00 C ATOM 372 CD PRO A 29 -0.349 -0.593 -1.987 1.00 0.00 C ATOM 0 HA PRO A 29 1.605 -2.230 -4.145 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.677 0.052 -3.029 1.00 0.00 H new ATOM 0 HB3 PRO A 29 1.511 0.185 -4.330 1.00 0.00 H new ATOM 0 HG2 PRO A 29 1.181 0.833 -1.483 1.00 0.00 H new ATOM 0 HG3 PRO A 29 0.182 1.308 -2.842 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.272 -0.864 -0.934 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -1.368 -0.243 -2.152 1.00 0.00 H new ATOM 380 N GLU A 30 1.800 -3.448 -1.620 1.00 0.00 N ATOM 381 CA GLU A 30 2.536 -4.162 -0.583 1.00 0.00 C ATOM 382 C GLU A 30 2.735 -3.270 0.639 1.00 0.00 C ATOM 383 O GLU A 30 3.756 -2.595 0.768 1.00 0.00 O ATOM 384 CB GLU A 30 3.890 -4.636 -1.115 1.00 0.00 C ATOM 385 CG GLU A 30 4.628 -5.565 -0.165 1.00 0.00 C ATOM 386 CD GLU A 30 5.597 -6.483 -0.883 1.00 0.00 C ATOM 387 OE1 GLU A 30 6.258 -6.020 -1.837 1.00 0.00 O ATOM 388 OE2 GLU A 30 5.696 -7.665 -0.491 1.00 0.00 O ATOM 0 H GLU A 30 0.914 -3.881 -1.881 1.00 0.00 H new ATOM 0 HA GLU A 30 1.953 -5.035 -0.288 1.00 0.00 H new ATOM 0 HB2 GLU A 30 3.738 -5.148 -2.065 1.00 0.00 H new ATOM 0 HB3 GLU A 30 4.515 -3.767 -1.318 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.172 -4.971 0.569 1.00 0.00 H new ATOM 0 HG3 GLU A 30 3.904 -6.166 0.385 1.00 0.00 H new ATOM 395 N ALA A 31 1.748 -3.268 1.530 1.00 0.00 N ATOM 396 CA ALA A 31 1.812 -2.453 2.736 1.00 0.00 C ATOM 397 C ALA A 31 2.581 -3.168 3.838 1.00 0.00 C ATOM 398 O ALA A 31 3.118 -4.256 3.631 1.00 0.00 O ATOM 399 CB ALA A 31 0.411 -2.104 3.216 1.00 0.00 C ATOM 0 H ALA A 31 0.896 -3.821 1.439 1.00 0.00 H new ATOM 0 HA ALA A 31 2.341 -1.532 2.492 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.476 -1.495 4.118 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.112 -1.546 2.439 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.137 -3.020 3.436 1.00 0.00 H new ATOM 529 N CYS A 41 3.552 -0.418 10.166 1.00 0.00 N ATOM 530 CA CYS A 41 3.879 0.896 10.711 1.00 0.00 C ATOM 531 C CYS A 41 4.933 1.585 9.844 1.00 0.00 C ATOM 532 O CYS A 41 5.588 0.935 9.028 1.00 0.00 O ATOM 533 CB CYS A 41 4.392 0.757 12.146 1.00 0.00 C ATOM 534 SG CYS A 41 3.296 1.497 13.398 1.00 0.00 S ATOM 0 HA CYS A 41 2.976 1.506 10.714 1.00 0.00 H new ATOM 0 HB2 CYS A 41 4.524 -0.301 12.373 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.375 1.223 12.217 1.00 0.00 H new ATOM 539 N PRO A 42 5.114 2.915 10.005 1.00 0.00 N ATOM 540 CA PRO A 42 6.096 3.677 9.229 1.00 0.00 C ATOM 541 C PRO A 42 7.430 2.945 9.096 1.00 0.00 C ATOM 542 O PRO A 42 7.927 2.362 10.060 1.00 0.00 O ATOM 543 CB PRO A 42 6.263 4.954 10.049 1.00 0.00 C ATOM 544 CG PRO A 42 4.937 5.154 10.699 1.00 0.00 C ATOM 545 CD PRO A 42 4.377 3.778 10.952 1.00 0.00 C ATOM 0 HA PRO A 42 5.769 3.848 8.203 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.056 4.850 10.789 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.527 5.801 9.416 1.00 0.00 H new ATOM 0 HG2 PRO A 42 5.041 5.709 11.631 1.00 0.00 H new ATOM 0 HG3 PRO A 42 4.273 5.732 10.057 1.00 0.00 H new ATOM 0 HD2 PRO A 42 4.536 3.465 11.984 1.00 0.00 H new ATOM 0 HD3 PRO A 42 3.303 3.744 10.770 1.00 0.00 H new ATOM 553 N GLN A 43 7.997 2.974 7.894 1.00 0.00 N ATOM 554 CA GLN A 43 9.269 2.309 7.627 1.00 0.00 C ATOM 555 C GLN A 43 10.357 2.793 8.582 1.00 0.00 C ATOM 556 O GLN A 43 10.775 3.950 8.525 1.00 0.00 O ATOM 557 CB GLN A 43 9.701 2.557 6.180 1.00 0.00 C ATOM 558 CG GLN A 43 8.996 1.667 5.169 1.00 0.00 C ATOM 559 CD GLN A 43 9.460 1.918 3.748 1.00 0.00 C ATOM 560 OE1 GLN A 43 10.586 2.359 3.518 1.00 0.00 O ATOM 561 NE2 GLN A 43 8.592 1.637 2.782 1.00 0.00 N ATOM 0 H GLN A 43 7.595 3.452 7.087 1.00 0.00 H new ATOM 0 HA GLN A 43 9.127 1.240 7.784 1.00 0.00 H new ATOM 0 HB2 GLN A 43 9.510 3.600 5.927 1.00 0.00 H new ATOM 0 HB3 GLN A 43 10.777 2.401 6.100 1.00 0.00 H new ATOM 0 HG2 GLN A 43 9.172 0.622 5.425 1.00 0.00 H new ATOM 0 HG3 GLN A 43 7.921 1.834 5.231 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.668 1.273 3.016 1.00 0.00 H new ATOM 0 HE22 GLN A 43 8.849 1.785 1.806 1.00 0.00 H new ATOM 570 N GLY A 44 10.816 1.899 9.453 1.00 0.00 N ATOM 571 CA GLY A 44 11.856 2.256 10.400 1.00 0.00 C ATOM 572 C GLY A 44 11.520 1.858 11.825 1.00 0.00 C ATOM 573 O GLY A 44 12.408 1.770 12.674 1.00 0.00 O ATOM 0 H GLY A 44 10.487 0.936 9.520 1.00 0.00 H new ATOM 0 HA2 GLY A 44 12.789 1.776 10.105 1.00 0.00 H new ATOM 0 HA3 GLY A 44 12.024 3.332 10.359 1.00 0.00 H new ATOM 577 N TYR A 45 10.239 1.621 12.093 1.00 0.00 N ATOM 578 CA TYR A 45 9.803 1.237 13.431 1.00 0.00 C ATOM 579 C TYR A 45 9.220 -0.171 13.451 1.00 0.00 C ATOM 580 O TYR A 45 8.903 -0.744 12.408 1.00 0.00 O ATOM 581 CB TYR A 45 8.761 2.224 13.963 1.00 0.00 C ATOM 582 CG TYR A 45 9.262 3.647 14.099 1.00 0.00 C ATOM 583 CD1 TYR A 45 10.574 3.914 14.477 1.00 0.00 C ATOM 584 CD2 TYR A 45 8.419 4.724 13.853 1.00 0.00 C ATOM 585 CE1 TYR A 45 11.029 5.213 14.604 1.00 0.00 C ATOM 586 CE2 TYR A 45 8.868 6.024 13.978 1.00 0.00 C ATOM 587 CZ TYR A 45 10.173 6.264 14.354 1.00 0.00 C ATOM 588 OH TYR A 45 10.622 7.558 14.480 1.00 0.00 O ATOM 0 H TYR A 45 9.489 1.688 11.405 1.00 0.00 H new ATOM 0 HA TYR A 45 10.684 1.255 14.073 1.00 0.00 H new ATOM 0 HB2 TYR A 45 7.898 2.217 13.297 1.00 0.00 H new ATOM 0 HB3 TYR A 45 8.415 1.879 14.937 1.00 0.00 H new ATOM 0 HD1 TYR A 45 11.248 3.093 14.674 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.396 4.541 13.559 1.00 0.00 H new ATOM 0 HE1 TYR A 45 12.051 5.404 14.898 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.200 6.850 13.782 1.00 0.00 H new ATOM 0 HH TYR A 45 9.894 8.179 14.267 1.00 0.00 H new ATOM 598 N THR A 46 9.078 -0.710 14.656 1.00 0.00 N ATOM 599 CA THR A 46 8.526 -2.044 14.851 1.00 0.00 C ATOM 600 C THR A 46 7.470 -2.036 15.953 1.00 0.00 C ATOM 601 O THR A 46 7.376 -1.080 16.730 1.00 0.00 O ATOM 602 CB THR A 46 9.624 -3.062 15.211 1.00 0.00 C ATOM 603 OG1 THR A 46 9.096 -4.392 15.160 1.00 0.00 O ATOM 604 CG2 THR A 46 10.186 -2.791 16.600 1.00 0.00 C ATOM 0 H THR A 46 9.341 -0.237 15.521 1.00 0.00 H new ATOM 0 HA THR A 46 8.067 -2.342 13.908 1.00 0.00 H new ATOM 0 HB THR A 46 10.430 -2.960 14.484 1.00 0.00 H new ATOM 0 HG1 THR A 46 9.801 -5.033 15.389 1.00 0.00 H new ATOM 0 HG21 THR A 46 10.959 -3.524 16.829 1.00 0.00 H new ATOM 0 HG22 THR A 46 10.615 -1.790 16.630 1.00 0.00 H new ATOM 0 HG23 THR A 46 9.386 -2.865 17.337 1.00 0.00 H new ATOM 612 N CYS A 47 6.681 -3.105 16.017 1.00 0.00 N ATOM 613 CA CYS A 47 5.633 -3.225 17.024 1.00 0.00 C ATOM 614 C CYS A 47 6.184 -3.817 18.318 1.00 0.00 C ATOM 615 O CYS A 47 6.701 -4.935 18.328 1.00 0.00 O ATOM 616 CB CYS A 47 4.490 -4.096 16.499 1.00 0.00 C ATOM 617 SG CYS A 47 4.295 -4.058 14.689 1.00 0.00 S ATOM 0 H CYS A 47 6.748 -3.901 15.382 1.00 0.00 H new ATOM 0 HA CYS A 47 5.253 -2.226 17.236 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.659 -5.126 16.814 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.558 -3.770 16.961 1.00 0.00 H new ATOM 0 HG CYS A 47 3.305 -4.827 14.343 1.00 0.00 H new ATOM 622 N VAL A 48 6.064 -3.065 19.407 1.00 0.00 N ATOM 623 CA VAL A 48 6.546 -3.518 20.706 1.00 0.00 C ATOM 624 C VAL A 48 5.384 -3.807 21.650 1.00 0.00 C ATOM 625 O VAL A 48 4.530 -2.949 21.878 1.00 0.00 O ATOM 626 CB VAL A 48 7.481 -2.480 21.360 1.00 0.00 C ATOM 627 CG1 VAL A 48 8.878 -2.566 20.766 1.00 0.00 C ATOM 628 CG2 VAL A 48 6.916 -1.075 21.209 1.00 0.00 C ATOM 0 H VAL A 48 5.637 -2.139 19.415 1.00 0.00 H new ATOM 0 HA VAL A 48 7.108 -4.435 20.530 1.00 0.00 H new ATOM 0 HB VAL A 48 7.549 -2.706 22.424 1.00 0.00 H new ATOM 0 HG11 VAL A 48 9.522 -1.826 21.241 1.00 0.00 H new ATOM 0 HG12 VAL A 48 9.285 -3.563 20.936 1.00 0.00 H new ATOM 0 HG13 VAL A 48 8.830 -2.371 19.695 1.00 0.00 H new ATOM 0 HG21 VAL A 48 7.591 -0.359 21.677 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.812 -0.837 20.151 1.00 0.00 H new ATOM 0 HG23 VAL A 48 5.940 -1.022 21.691 1.00 0.00 H new ATOM 638 N ALA A 49 5.358 -5.022 22.193 1.00 0.00 N ATOM 639 CA ALA A 49 4.302 -5.436 23.113 1.00 0.00 C ATOM 640 C ALA A 49 2.930 -5.391 22.445 1.00 0.00 C ATOM 641 O ALA A 49 1.904 -5.511 23.112 1.00 0.00 O ATOM 642 CB ALA A 49 4.314 -4.566 24.362 1.00 0.00 C ATOM 0 H ALA A 49 6.060 -5.740 22.011 1.00 0.00 H new ATOM 0 HA ALA A 49 4.498 -6.469 23.401 1.00 0.00 H new ATOM 0 HB1 ALA A 49 3.521 -4.888 25.037 1.00 0.00 H new ATOM 0 HB2 ALA A 49 5.278 -4.661 24.863 1.00 0.00 H new ATOM 0 HB3 ALA A 49 4.152 -3.525 24.082 1.00 0.00 H new ATOM 648 N GLU A 50 2.926 -5.223 21.122 1.00 0.00 N ATOM 649 CA GLU A 50 1.684 -5.165 20.351 1.00 0.00 C ATOM 650 C GLU A 50 0.788 -4.023 20.824 1.00 0.00 C ATOM 651 O GLU A 50 0.158 -4.108 21.879 1.00 0.00 O ATOM 652 CB GLU A 50 0.931 -6.493 20.450 1.00 0.00 C ATOM 653 CG GLU A 50 1.800 -7.709 20.174 1.00 0.00 C ATOM 654 CD GLU A 50 1.161 -8.671 19.193 1.00 0.00 C ATOM 655 OE1 GLU A 50 0.921 -8.267 18.036 1.00 0.00 O ATOM 656 OE2 GLU A 50 0.900 -9.830 19.582 1.00 0.00 O ATOM 0 H GLU A 50 3.772 -5.124 20.561 1.00 0.00 H new ATOM 0 HA GLU A 50 1.950 -4.981 19.310 1.00 0.00 H new ATOM 0 HB2 GLU A 50 0.501 -6.583 21.447 1.00 0.00 H new ATOM 0 HB3 GLU A 50 0.100 -6.483 19.744 1.00 0.00 H new ATOM 0 HG2 GLU A 50 2.763 -7.382 19.781 1.00 0.00 H new ATOM 0 HG3 GLU A 50 1.998 -8.230 21.111 1.00 0.00 H new ATOM 663 N GLY A 51 0.730 -2.957 20.032 1.00 0.00 N ATOM 664 CA GLY A 51 -0.094 -1.814 20.383 1.00 0.00 C ATOM 665 C GLY A 51 0.482 -0.508 19.875 1.00 0.00 C ATOM 666 O GLY A 51 -0.243 0.333 19.342 1.00 0.00 O ATOM 0 H GLY A 51 1.239 -2.864 19.153 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.094 -1.951 19.972 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -0.199 -1.764 21.467 1.00 0.00 H new ATOM 670 N GLN A 52 1.790 -0.340 20.040 1.00 0.00 N ATOM 671 CA GLN A 52 2.470 0.871 19.595 1.00 0.00 C ATOM 672 C GLN A 52 3.667 0.524 18.717 1.00 0.00 C ATOM 673 O GLN A 52 4.020 -0.646 18.566 1.00 0.00 O ATOM 674 CB GLN A 52 2.928 1.696 20.798 1.00 0.00 C ATOM 675 CG GLN A 52 1.989 2.839 21.146 1.00 0.00 C ATOM 676 CD GLN A 52 1.523 2.790 22.588 1.00 0.00 C ATOM 677 OE1 GLN A 52 0.357 3.051 22.885 1.00 0.00 O ATOM 678 NE2 GLN A 52 2.435 2.457 23.495 1.00 0.00 N ATOM 0 H GLN A 52 2.401 -1.028 20.479 1.00 0.00 H new ATOM 0 HA GLN A 52 1.766 1.461 19.008 1.00 0.00 H new ATOM 0 HB2 GLN A 52 3.024 1.039 21.663 1.00 0.00 H new ATOM 0 HB3 GLN A 52 3.919 2.101 20.594 1.00 0.00 H new ATOM 0 HG2 GLN A 52 2.493 3.788 20.963 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.122 2.806 20.486 1.00 0.00 H new ATOM 0 HE21 GLN A 52 3.390 2.248 23.205 1.00 0.00 H new ATOM 0 HE22 GLN A 52 2.180 2.410 24.481 1.00 0.00 H new ATOM 687 N CYS A 53 4.290 1.547 18.142 1.00 0.00 N ATOM 688 CA CYS A 53 5.448 1.346 17.282 1.00 0.00 C ATOM 689 C CYS A 53 6.620 2.206 17.738 1.00 0.00 C ATOM 690 O CYS A 53 6.490 3.420 17.893 1.00 0.00 O ATOM 691 CB CYS A 53 5.092 1.671 15.832 1.00 0.00 C ATOM 692 SG CYS A 53 3.833 0.566 15.117 1.00 0.00 S ATOM 0 H CYS A 53 4.012 2.522 18.256 1.00 0.00 H new ATOM 0 HA CYS A 53 5.744 0.299 17.350 1.00 0.00 H new ATOM 0 HB2 CYS A 53 4.733 2.699 15.778 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.996 1.617 15.225 1.00 0.00 H new ATOM 697 N GLN A 54 7.764 1.566 17.951 1.00 0.00 N ATOM 698 CA GLN A 54 8.965 2.271 18.391 1.00 0.00 C ATOM 699 C GLN A 54 10.153 1.901 17.515 1.00 0.00 C ATOM 700 O GLN A 54 10.003 1.184 16.529 1.00 0.00 O ATOM 701 CB GLN A 54 9.270 1.942 19.853 1.00 0.00 C ATOM 702 CG GLN A 54 8.195 2.411 20.819 1.00 0.00 C ATOM 703 CD GLN A 54 8.292 3.893 21.130 1.00 0.00 C ATOM 704 OE1 GLN A 54 9.142 4.599 20.587 1.00 0.00 O ATOM 705 NE2 GLN A 54 7.419 4.371 22.009 1.00 0.00 N ATOM 0 H GLN A 54 7.887 0.561 17.827 1.00 0.00 H new ATOM 0 HA GLN A 54 8.785 3.342 18.301 1.00 0.00 H new ATOM 0 HB2 GLN A 54 9.394 0.864 19.956 1.00 0.00 H new ATOM 0 HB3 GLN A 54 10.220 2.400 20.129 1.00 0.00 H new ATOM 0 HG2 GLN A 54 7.214 2.196 20.396 1.00 0.00 H new ATOM 0 HG3 GLN A 54 8.273 1.844 21.746 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.731 3.749 22.435 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.436 5.360 22.258 1.00 0.00 H new ATOM 714 N LYS A 55 11.333 2.389 17.879 1.00 0.00 N ATOM 715 CA LYS A 55 12.540 2.096 17.117 1.00 0.00 C ATOM 716 C LYS A 55 12.719 0.589 16.968 1.00 0.00 C ATOM 717 O LYS A 55 12.296 -0.180 17.830 1.00 0.00 O ATOM 718 CB LYS A 55 13.767 2.710 17.795 1.00 0.00 C ATOM 719 CG LYS A 55 14.787 3.272 16.814 1.00 0.00 C ATOM 720 CD LYS A 55 14.227 4.459 16.044 1.00 0.00 C ATOM 721 CE LYS A 55 15.175 4.903 14.941 1.00 0.00 C ATOM 722 NZ LYS A 55 15.849 6.190 15.272 1.00 0.00 N ATOM 0 H LYS A 55 11.479 2.986 18.693 1.00 0.00 H new ATOM 0 HA LYS A 55 12.436 2.537 16.126 1.00 0.00 H new ATOM 0 HB2 LYS A 55 13.442 3.506 18.464 1.00 0.00 H new ATOM 0 HB3 LYS A 55 14.248 1.952 18.412 1.00 0.00 H new ATOM 0 HG2 LYS A 55 15.683 3.578 17.355 1.00 0.00 H new ATOM 0 HG3 LYS A 55 15.088 2.492 16.114 1.00 0.00 H new ATOM 0 HD2 LYS A 55 13.263 4.192 15.611 1.00 0.00 H new ATOM 0 HD3 LYS A 55 14.050 5.288 16.729 1.00 0.00 H new ATOM 0 HE2 LYS A 55 15.927 4.131 14.776 1.00 0.00 H new ATOM 0 HE3 LYS A 55 14.621 5.013 14.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 16.486 6.458 14.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 15.133 6.933 15.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 16.398 6.079 16.148 1.00 0.00 H new