USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 311 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 10 TYR OH : rot 78:sc= 0.132 USER MOD Set 1.2: A 19 SER OG : rot -150:sc= 1.17 USER MOD Single : A 2 THR OG1 : rot 53:sc= 0.125 USER MOD Single : A 5 HIS : no HD1:sc= -0.642 K(o=-0.64,f=-1.4) USER MOD Single : A 9 THR OG1 : rot 61:sc= 0.17 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.401 K(o=0.4,f=-3.7!) USER MOD Single : A 23 HIS : no HD1:sc= -11.6! C(o=-12!,f=-12!) USER MOD Single : A 25 LYS NZ :NH3+ -116:sc= -1.16 (180deg=-4.82!) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.177 F(o=-0.88,f=-0.18) USER MOD Single : A 27 LYS NZ :NH3+ 135:sc= 1.03 (180deg=-0.801!) USER MOD Single : A 29 HIS : no HD1:sc=-0.00839 X(o=-0.0084,f=-0.0084) USER MOD Single : A 32 SER OG : rot -0:sc= 0.113 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS :FLIP no HE2:sc= 0.45 F(o=-3.9!,f=0.45) USER MOD Single : A 37 ASN : amide:sc= -0.108 K(o=-0.11,f=-1.8) USER MOD Single : A 39 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0511) USER MOD Single : A 43 THR OG1 : rot 25:sc= 0.276 USER MOD Single : A 44 GLN :FLIP amide:sc= 0 F(o=-0.8,f=0) USER MOD Single : A 45 ASN : amide:sc=-0.00729 X(o=-0.0073,f=-0.0073) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -8.544 -3.706 11.172 1.00 0.00 N ATOM 26 CA THR A 2 -7.880 -2.629 10.428 1.00 0.00 C ATOM 27 C THR A 2 -8.589 -2.340 9.110 1.00 0.00 C ATOM 28 O THR A 2 -9.472 -3.088 8.683 1.00 0.00 O ATOM 29 CB THR A 2 -6.406 -2.957 10.161 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.808 -1.955 9.358 1.00 0.00 O ATOM 31 CG2 THR A 2 -6.188 -4.281 9.464 1.00 0.00 C ATOM 0 HA THR A 2 -7.931 -1.738 11.053 1.00 0.00 H new ATOM 0 HB THR A 2 -5.949 -3.010 11.149 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.966 -1.076 9.760 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.121 -4.440 9.311 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.591 -5.086 10.078 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.695 -4.272 8.499 1.00 0.00 H new ATOM 39 N CYS A 3 -8.189 -1.246 8.472 1.00 0.00 N ATOM 40 CA CYS A 3 -8.770 -0.832 7.199 1.00 0.00 C ATOM 41 C CYS A 3 -7.712 -0.787 6.102 1.00 0.00 C ATOM 42 O CYS A 3 -6.653 -0.174 6.273 1.00 0.00 O ATOM 43 CB CYS A 3 -9.429 0.544 7.336 1.00 0.00 C ATOM 44 SG CYS A 3 -10.823 0.602 8.510 1.00 0.00 S ATOM 0 H CYS A 3 -7.458 -0.625 8.819 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.526 -1.567 6.922 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.674 1.264 7.652 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.783 0.862 6.355 1.00 0.00 H new ATOM 49 N GLU A 4 -8.014 -1.426 4.974 1.00 0.00 N ATOM 50 CA GLU A 4 -7.103 -1.453 3.832 1.00 0.00 C ATOM 51 C GLU A 4 -7.678 -0.662 2.664 1.00 0.00 C ATOM 52 O GLU A 4 -8.866 -0.771 2.351 1.00 0.00 O ATOM 53 CB GLU A 4 -6.813 -2.886 3.385 1.00 0.00 C ATOM 54 CG GLU A 4 -6.089 -3.722 4.425 1.00 0.00 C ATOM 55 CD GLU A 4 -5.684 -5.084 3.897 1.00 0.00 C ATOM 56 OE1 GLU A 4 -4.913 -5.133 2.909 1.00 0.00 O ATOM 57 OE2 GLU A 4 -6.136 -6.097 4.466 1.00 0.00 O ATOM 0 H GLU A 4 -8.886 -1.934 4.826 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.168 -0.993 4.152 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.754 -3.374 3.132 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.214 -2.858 2.475 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.201 -3.188 4.761 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.733 -3.850 5.295 1.00 0.00 H new ATOM 64 N HIS A 5 -6.830 0.138 2.025 1.00 0.00 N ATOM 65 CA HIS A 5 -7.262 0.954 0.896 1.00 0.00 C ATOM 66 C HIS A 5 -6.148 1.127 -0.139 1.00 0.00 C ATOM 67 O HIS A 5 -4.970 1.244 0.212 1.00 0.00 O ATOM 68 CB HIS A 5 -7.735 2.326 1.392 1.00 0.00 C ATOM 69 CG HIS A 5 -8.901 2.262 2.331 1.00 0.00 C ATOM 70 ND1 HIS A 5 -10.113 1.709 1.986 1.00 0.00 N ATOM 71 CD2 HIS A 5 -9.035 2.685 3.610 1.00 0.00 C ATOM 72 CE1 HIS A 5 -10.945 1.796 3.008 1.00 0.00 C ATOM 73 NE2 HIS A 5 -10.315 2.385 4.008 1.00 0.00 N ATOM 0 H HIS A 5 -5.845 0.238 2.268 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.089 0.436 0.409 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.906 2.827 1.891 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.006 2.939 0.532 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.276 3.169 4.207 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.966 1.445 3.023 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.714 2.584 4.925 1.00 0.00 H new ATOM 82 N LEU A 6 -6.541 1.159 -1.413 1.00 0.00 N ATOM 83 CA LEU A 6 -5.600 1.340 -2.518 1.00 0.00 C ATOM 84 C LEU A 6 -5.146 2.798 -2.618 1.00 0.00 C ATOM 85 O LEU A 6 -5.962 3.717 -2.569 1.00 0.00 O ATOM 86 CB LEU A 6 -6.245 0.892 -3.837 1.00 0.00 C ATOM 87 CG LEU A 6 -5.534 1.351 -5.111 1.00 0.00 C ATOM 88 CD1 LEU A 6 -4.161 0.715 -5.225 1.00 0.00 C ATOM 89 CD2 LEU A 6 -6.378 1.031 -6.332 1.00 0.00 C ATOM 0 H LEU A 6 -7.513 1.061 -1.706 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.721 0.725 -2.324 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.297 -0.197 -3.844 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.271 1.260 -3.862 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.399 2.431 -5.057 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.676 1.057 -6.139 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.556 1.000 -4.365 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.264 -0.370 -5.253 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.859 1.364 -7.231 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.545 -0.045 -6.387 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.337 1.544 -6.256 1.00 0.00 H new ATOM 101 N ALA A 7 -3.838 2.999 -2.756 1.00 0.00 N ATOM 102 CA ALA A 7 -3.273 4.345 -2.862 1.00 0.00 C ATOM 103 C ALA A 7 -3.214 4.808 -4.322 1.00 0.00 C ATOM 104 O ALA A 7 -2.658 4.120 -5.180 1.00 0.00 O ATOM 105 CB ALA A 7 -1.890 4.386 -2.222 1.00 0.00 C ATOM 0 H ALA A 7 -3.148 2.249 -2.797 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.926 5.034 -2.325 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.480 5.392 -2.307 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.968 4.113 -1.170 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.232 3.682 -2.731 1.00 0.00 H new ATOM 111 N ASP A 8 -3.805 5.971 -4.592 1.00 0.00 N ATOM 112 CA ASP A 8 -3.843 6.531 -5.946 1.00 0.00 C ATOM 113 C ASP A 8 -2.507 7.162 -6.369 1.00 0.00 C ATOM 114 O ASP A 8 -2.316 7.489 -7.542 1.00 0.00 O ATOM 115 CB ASP A 8 -4.965 7.564 -6.036 1.00 0.00 C ATOM 116 CG ASP A 8 -6.314 6.972 -5.694 1.00 0.00 C ATOM 117 OD1 ASP A 8 -6.755 6.046 -6.406 1.00 0.00 O ATOM 118 OD2 ASP A 8 -6.921 7.426 -4.704 1.00 0.00 O ATOM 0 H ASP A 8 -4.267 6.548 -3.889 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.031 5.708 -6.635 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.751 8.391 -5.359 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.996 7.977 -7.044 1.00 0.00 H new ATOM 123 N THR A 9 -1.575 7.321 -5.425 1.00 0.00 N ATOM 124 CA THR A 9 -0.266 7.900 -5.739 1.00 0.00 C ATOM 125 C THR A 9 0.812 6.817 -5.696 1.00 0.00 C ATOM 126 O THR A 9 1.790 6.913 -4.947 1.00 0.00 O ATOM 127 CB THR A 9 0.085 9.039 -4.772 1.00 0.00 C ATOM 128 OG1 THR A 9 0.111 8.576 -3.429 1.00 0.00 O ATOM 129 CG2 THR A 9 -0.876 10.209 -4.846 1.00 0.00 C ATOM 0 H THR A 9 -1.700 7.060 -4.447 1.00 0.00 H new ATOM 0 HA THR A 9 -0.313 8.317 -6.745 1.00 0.00 H new ATOM 0 HB THR A 9 1.071 9.385 -5.083 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.795 7.881 -3.336 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.569 10.978 -4.137 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.869 10.622 -5.855 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.882 9.870 -4.600 1.00 0.00 H new ATOM 137 N TYR A 10 0.616 5.786 -6.516 1.00 0.00 N ATOM 138 CA TYR A 10 1.543 4.659 -6.598 1.00 0.00 C ATOM 139 C TYR A 10 2.333 4.723 -7.923 1.00 0.00 C ATOM 140 O TYR A 10 2.250 5.715 -8.644 1.00 0.00 O ATOM 141 CB TYR A 10 0.741 3.347 -6.467 1.00 0.00 C ATOM 142 CG TYR A 10 1.591 2.097 -6.386 1.00 0.00 C ATOM 143 CD1 TYR A 10 2.722 2.060 -5.582 1.00 0.00 C ATOM 144 CD2 TYR A 10 1.276 0.962 -7.126 1.00 0.00 C ATOM 145 CE1 TYR A 10 3.514 0.933 -5.515 1.00 0.00 C ATOM 146 CE2 TYR A 10 2.065 -0.172 -7.060 1.00 0.00 C ATOM 147 CZ TYR A 10 3.184 -0.178 -6.254 1.00 0.00 C ATOM 148 OH TYR A 10 3.975 -1.300 -6.174 1.00 0.00 O ATOM 0 H TYR A 10 -0.187 5.708 -7.140 1.00 0.00 H new ATOM 0 HA TYR A 10 2.270 4.702 -5.787 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.117 3.405 -5.575 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.069 3.260 -7.321 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.986 2.929 -4.998 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.403 0.966 -7.761 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.390 0.923 -4.884 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.806 -1.048 -7.636 1.00 0.00 H new ATOM 0 HH TYR A 10 3.773 -1.784 -5.346 1.00 0.00 H new ATOM 158 N ARG A 11 3.121 3.690 -8.232 1.00 0.00 N ATOM 159 CA ARG A 11 3.929 3.676 -9.447 1.00 0.00 C ATOM 160 C ARG A 11 3.349 2.699 -10.477 1.00 0.00 C ATOM 161 O ARG A 11 4.082 2.106 -11.270 1.00 0.00 O ATOM 162 CB ARG A 11 5.363 3.257 -9.100 1.00 0.00 C ATOM 163 CG ARG A 11 5.900 3.874 -7.814 1.00 0.00 C ATOM 164 CD ARG A 11 7.369 3.520 -7.613 1.00 0.00 C ATOM 165 NE ARG A 11 8.200 3.985 -8.731 1.00 0.00 N ATOM 166 CZ ARG A 11 9.495 3.722 -8.870 1.00 0.00 C ATOM 167 NH1 ARG A 11 10.131 2.977 -7.986 1.00 0.00 N ATOM 168 NH2 ARG A 11 10.147 4.196 -9.909 1.00 0.00 N ATOM 0 H ARG A 11 3.214 2.854 -7.655 1.00 0.00 H new ATOM 0 HA ARG A 11 3.926 4.677 -9.878 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.401 2.171 -9.012 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.020 3.534 -9.925 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.784 4.957 -7.850 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.317 3.519 -6.964 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.726 3.965 -6.685 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.472 2.440 -7.509 1.00 0.00 H new ATOM 0 HE ARG A 11 7.751 4.550 -9.452 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.628 2.596 -7.185 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.125 2.782 -8.104 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.659 4.762 -10.603 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.141 3.998 -10.021 1.00 0.00 H new ATOM 182 N GLY A 12 2.027 2.537 -10.457 1.00 0.00 N ATOM 183 CA GLY A 12 1.372 1.633 -11.384 1.00 0.00 C ATOM 184 C GLY A 12 1.410 0.191 -10.912 1.00 0.00 C ATOM 185 O GLY A 12 0.629 -0.203 -10.047 1.00 0.00 O ATOM 0 H GLY A 12 1.399 3.018 -9.813 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.335 1.942 -11.516 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.853 1.706 -12.359 1.00 0.00 H new ATOM 189 N VAL A 13 2.319 -0.592 -11.490 1.00 0.00 N ATOM 190 CA VAL A 13 2.469 -2.013 -11.142 1.00 0.00 C ATOM 191 C VAL A 13 3.494 -2.237 -10.016 1.00 0.00 C ATOM 192 O VAL A 13 4.354 -1.391 -9.762 1.00 0.00 O ATOM 193 CB VAL A 13 2.892 -2.835 -12.384 1.00 0.00 C ATOM 194 CG1 VAL A 13 3.048 -4.311 -12.044 1.00 0.00 C ATOM 195 CG2 VAL A 13 1.888 -2.657 -13.512 1.00 0.00 C ATOM 0 H VAL A 13 2.969 -0.268 -12.206 1.00 0.00 H new ATOM 0 HA VAL A 13 1.496 -2.350 -10.785 1.00 0.00 H new ATOM 0 HB VAL A 13 3.861 -2.460 -12.715 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.346 -4.861 -12.937 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.811 -4.428 -11.275 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.099 -4.702 -11.677 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.203 -3.243 -14.376 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.906 -2.997 -13.182 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.834 -1.604 -13.788 1.00 0.00 H new ATOM 205 N CYS A 14 3.404 -3.401 -9.359 1.00 0.00 N ATOM 206 CA CYS A 14 4.332 -3.762 -8.277 1.00 0.00 C ATOM 207 C CYS A 14 5.244 -4.928 -8.673 1.00 0.00 C ATOM 208 O CYS A 14 4.860 -5.787 -9.467 1.00 0.00 O ATOM 209 CB CYS A 14 3.574 -4.149 -7.005 1.00 0.00 C ATOM 210 SG CYS A 14 4.660 -4.785 -5.684 1.00 0.00 S ATOM 0 H CYS A 14 2.698 -4.110 -9.557 1.00 0.00 H new ATOM 0 HA CYS A 14 4.943 -2.879 -8.089 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.033 -3.279 -6.634 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.829 -4.906 -7.250 1.00 0.00 H new ATOM 215 N PHE A 15 6.443 -4.958 -8.087 1.00 0.00 N ATOM 216 CA PHE A 15 7.410 -6.026 -8.350 1.00 0.00 C ATOM 217 C PHE A 15 7.851 -6.708 -7.049 1.00 0.00 C ATOM 218 O PHE A 15 7.934 -7.935 -6.983 1.00 0.00 O ATOM 219 CB PHE A 15 8.637 -5.491 -9.099 1.00 0.00 C ATOM 220 CG PHE A 15 8.320 -4.880 -10.437 1.00 0.00 C ATOM 221 CD1 PHE A 15 7.545 -3.734 -10.529 1.00 0.00 C ATOM 222 CD2 PHE A 15 8.791 -5.459 -11.604 1.00 0.00 C ATOM 223 CE1 PHE A 15 7.248 -3.177 -11.757 1.00 0.00 C ATOM 224 CE2 PHE A 15 8.498 -4.907 -12.836 1.00 0.00 C ATOM 225 CZ PHE A 15 7.725 -3.764 -12.913 1.00 0.00 C ATOM 0 H PHE A 15 6.768 -4.253 -7.425 1.00 0.00 H new ATOM 0 HA PHE A 15 6.912 -6.764 -8.979 1.00 0.00 H new ATOM 0 HB2 PHE A 15 9.131 -4.744 -8.478 1.00 0.00 H new ATOM 0 HB3 PHE A 15 9.346 -6.306 -9.242 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.169 -3.271 -9.629 1.00 0.00 H new ATOM 0 HD2 PHE A 15 9.395 -6.353 -11.550 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.644 -2.284 -11.814 1.00 0.00 H new ATOM 0 HE2 PHE A 15 8.873 -5.368 -13.738 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.494 -3.331 -13.875 1.00 0.00 H new ATOM 235 N THR A 16 8.137 -5.909 -6.016 1.00 0.00 N ATOM 236 CA THR A 16 8.570 -6.448 -4.723 1.00 0.00 C ATOM 237 C THR A 16 7.776 -5.827 -3.570 1.00 0.00 C ATOM 238 O THR A 16 7.455 -4.637 -3.597 1.00 0.00 O ATOM 239 CB THR A 16 10.070 -6.200 -4.515 1.00 0.00 C ATOM 240 OG1 THR A 16 10.352 -4.813 -4.474 1.00 0.00 O ATOM 241 CG2 THR A 16 10.932 -6.800 -5.602 1.00 0.00 C ATOM 0 H THR A 16 8.077 -4.891 -6.049 1.00 0.00 H new ATOM 0 HA THR A 16 8.382 -7.522 -4.731 1.00 0.00 H new ATOM 0 HB THR A 16 10.309 -6.683 -3.567 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.313 -4.678 -4.339 1.00 0.00 H new ATOM 0 HG21 THR A 16 11.981 -6.588 -5.394 1.00 0.00 H new ATOM 0 HG22 THR A 16 10.779 -7.879 -5.633 1.00 0.00 H new ATOM 0 HG23 THR A 16 10.658 -6.367 -6.564 1.00 0.00 H new ATOM 249 N ASN A 17 7.467 -6.643 -2.556 1.00 0.00 N ATOM 250 CA ASN A 17 6.714 -6.194 -1.378 1.00 0.00 C ATOM 251 C ASN A 17 7.147 -4.793 -0.920 1.00 0.00 C ATOM 252 O ASN A 17 6.308 -3.936 -0.635 1.00 0.00 O ATOM 253 CB ASN A 17 6.910 -7.190 -0.228 1.00 0.00 C ATOM 254 CG ASN A 17 6.481 -8.603 -0.581 1.00 0.00 C ATOM 255 OD1 ASN A 17 7.005 -9.206 -1.513 1.00 0.00 O ATOM 256 ND2 ASN A 17 5.530 -9.142 0.169 1.00 0.00 N ATOM 0 H ASN A 17 7.730 -7.628 -2.528 1.00 0.00 H new ATOM 0 HA ASN A 17 5.662 -6.145 -1.658 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.961 -7.198 0.062 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.343 -6.851 0.639 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.208 -10.091 -0.020 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.120 -8.607 0.935 1.00 0.00 H new ATOM 263 N ALA A 18 8.463 -4.571 -0.857 1.00 0.00 N ATOM 264 CA ALA A 18 9.024 -3.284 -0.436 1.00 0.00 C ATOM 265 C ALA A 18 8.397 -2.099 -1.178 1.00 0.00 C ATOM 266 O ALA A 18 8.316 -1.003 -0.630 1.00 0.00 O ATOM 267 CB ALA A 18 10.534 -3.280 -0.636 1.00 0.00 C ATOM 0 H ALA A 18 9.165 -5.272 -1.094 1.00 0.00 H new ATOM 0 HA ALA A 18 8.790 -3.164 0.622 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.940 -2.319 -0.320 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.982 -4.076 -0.042 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.762 -3.441 -1.690 1.00 0.00 H new ATOM 273 N SER A 19 7.964 -2.313 -2.424 1.00 0.00 N ATOM 274 CA SER A 19 7.357 -1.242 -3.219 1.00 0.00 C ATOM 275 C SER A 19 6.213 -0.566 -2.455 1.00 0.00 C ATOM 276 O SER A 19 6.227 0.650 -2.262 1.00 0.00 O ATOM 277 CB SER A 19 6.863 -1.777 -4.571 1.00 0.00 C ATOM 278 OG SER A 19 6.315 -0.730 -5.356 1.00 0.00 O ATOM 0 H SER A 19 8.022 -3.212 -2.901 1.00 0.00 H new ATOM 0 HA SER A 19 8.125 -0.492 -3.408 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.689 -2.245 -5.106 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.110 -2.549 -4.409 1.00 0.00 H new ATOM 0 HG SER A 19 5.618 -1.091 -5.943 1.00 0.00 H new ATOM 284 N CYS A 20 5.230 -1.359 -2.008 1.00 0.00 N ATOM 285 CA CYS A 20 4.089 -0.829 -1.255 1.00 0.00 C ATOM 286 C CYS A 20 4.500 -0.302 0.121 1.00 0.00 C ATOM 287 O CYS A 20 4.075 0.786 0.512 1.00 0.00 O ATOM 288 CB CYS A 20 3.008 -1.892 -1.078 1.00 0.00 C ATOM 289 SG CYS A 20 2.238 -2.460 -2.627 1.00 0.00 S ATOM 0 H CYS A 20 5.203 -2.368 -2.155 1.00 0.00 H new ATOM 0 HA CYS A 20 3.694 0.002 -1.840 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.443 -2.752 -0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.230 -1.495 -0.426 1.00 0.00 H new ATOM 294 N ASP A 21 5.313 -1.076 0.854 1.00 0.00 N ATOM 295 CA ASP A 21 5.773 -0.674 2.193 1.00 0.00 C ATOM 296 C ASP A 21 6.230 0.788 2.188 1.00 0.00 C ATOM 297 O ASP A 21 5.535 1.668 2.711 1.00 0.00 O ATOM 298 CB ASP A 21 6.912 -1.599 2.658 1.00 0.00 C ATOM 299 CG ASP A 21 7.474 -1.225 4.018 1.00 0.00 C ATOM 300 OD1 ASP A 21 8.013 -0.108 4.158 1.00 0.00 O ATOM 301 OD2 ASP A 21 7.354 -2.040 4.957 1.00 0.00 O ATOM 0 H ASP A 21 5.665 -1.982 0.544 1.00 0.00 H new ATOM 0 HA ASP A 21 4.942 -0.766 2.892 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.545 -2.625 2.694 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.715 -1.573 1.921 1.00 0.00 H new ATOM 306 N ASP A 22 7.387 1.033 1.569 1.00 0.00 N ATOM 307 CA ASP A 22 7.945 2.379 1.450 1.00 0.00 C ATOM 308 C ASP A 22 6.853 3.341 0.994 1.00 0.00 C ATOM 309 O ASP A 22 6.563 4.354 1.639 1.00 0.00 O ATOM 310 CB ASP A 22 9.080 2.360 0.419 1.00 0.00 C ATOM 311 CG ASP A 22 9.739 3.707 0.242 1.00 0.00 C ATOM 312 OD1 ASP A 22 10.419 4.160 1.183 1.00 0.00 O ATOM 313 OD2 ASP A 22 9.553 4.321 -0.829 1.00 0.00 O ATOM 0 H ASP A 22 7.960 0.307 1.139 1.00 0.00 H new ATOM 0 HA ASP A 22 8.333 2.707 2.415 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.831 1.632 0.727 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.686 2.025 -0.541 1.00 0.00 H new ATOM 318 N HIS A 23 6.243 2.972 -0.123 1.00 0.00 N ATOM 319 CA HIS A 23 5.156 3.724 -0.729 1.00 0.00 C ATOM 320 C HIS A 23 4.107 4.143 0.297 1.00 0.00 C ATOM 321 O HIS A 23 3.921 5.339 0.542 1.00 0.00 O ATOM 322 CB HIS A 23 4.545 2.860 -1.834 1.00 0.00 C ATOM 323 CG HIS A 23 3.228 3.326 -2.342 1.00 0.00 C ATOM 324 ND1 HIS A 23 2.882 4.638 -2.411 1.00 0.00 N ATOM 325 CD2 HIS A 23 2.188 2.638 -2.837 1.00 0.00 C ATOM 326 CE1 HIS A 23 1.670 4.750 -2.922 1.00 0.00 C ATOM 327 NE2 HIS A 23 1.226 3.541 -3.188 1.00 0.00 N ATOM 0 H HIS A 23 6.494 2.130 -0.641 1.00 0.00 H new ATOM 0 HA HIS A 23 5.545 4.651 -1.150 1.00 0.00 H new ATOM 0 HB2 HIS A 23 5.245 2.817 -2.669 1.00 0.00 H new ATOM 0 HB3 HIS A 23 4.433 1.843 -1.459 1.00 0.00 H new ATOM 0 HD2 HIS A 23 2.123 1.565 -2.939 1.00 0.00 H new ATOM 0 HE1 HIS A 23 1.136 5.673 -3.092 1.00 0.00 H new ATOM 0 HE2 HIS A 23 0.316 3.316 -3.589 1.00 0.00 H new ATOM 336 N CYS A 24 3.430 3.168 0.887 1.00 0.00 N ATOM 337 CA CYS A 24 2.402 3.449 1.889 1.00 0.00 C ATOM 338 C CYS A 24 2.927 4.351 3.006 1.00 0.00 C ATOM 339 O CYS A 24 2.283 5.337 3.358 1.00 0.00 O ATOM 340 CB CYS A 24 1.842 2.154 2.484 1.00 0.00 C ATOM 341 SG CYS A 24 0.661 1.279 1.404 1.00 0.00 S ATOM 0 H CYS A 24 3.571 2.177 0.692 1.00 0.00 H new ATOM 0 HA CYS A 24 1.599 3.978 1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.671 1.485 2.713 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.350 2.385 3.428 1.00 0.00 H new ATOM 346 N LYS A 25 4.091 4.014 3.563 1.00 0.00 N ATOM 347 CA LYS A 25 4.683 4.809 4.647 1.00 0.00 C ATOM 348 C LYS A 25 4.943 6.259 4.225 1.00 0.00 C ATOM 349 O LYS A 25 4.704 7.189 5.000 1.00 0.00 O ATOM 350 CB LYS A 25 5.993 4.174 5.140 1.00 0.00 C ATOM 351 CG LYS A 25 5.805 2.840 5.849 1.00 0.00 C ATOM 352 CD LYS A 25 7.134 2.278 6.343 1.00 0.00 C ATOM 353 CE LYS A 25 6.946 0.986 7.125 1.00 0.00 C ATOM 354 NZ LYS A 25 6.226 -0.046 6.327 1.00 0.00 N ATOM 0 H LYS A 25 4.642 3.202 3.286 1.00 0.00 H new ATOM 0 HA LYS A 25 3.957 4.819 5.460 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.658 4.031 4.289 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.489 4.868 5.819 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.127 2.967 6.693 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.338 2.128 5.169 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.790 2.095 5.492 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.629 3.016 6.974 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.919 0.599 7.426 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.389 1.192 8.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.315 -0.261 6.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.059 0.313 5.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.801 -0.911 6.278 1.00 0.00 H new ATOM 368 N ASN A 26 5.463 6.444 3.016 1.00 0.00 N ATOM 369 CA ASN A 26 5.792 7.779 2.514 1.00 0.00 C ATOM 370 C ASN A 26 4.594 8.529 1.917 1.00 0.00 C ATOM 371 O ASN A 26 4.486 9.742 2.093 1.00 0.00 O ATOM 372 CB ASN A 26 6.919 7.672 1.489 1.00 0.00 C ATOM 373 CG ASN A 26 8.229 7.320 2.118 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.840 6.301 1.597 1.00 0.00 O flip ATOM 375 ND2 ASN A 26 8.695 7.981 3.043 1.00 0.00 N flip ATOM 0 H ASN A 26 5.667 5.687 2.363 1.00 0.00 H new ATOM 0 HA ASN A 26 6.112 8.369 3.372 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.661 6.917 0.747 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.016 8.620 0.959 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.173 8.774 3.417 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.604 7.737 3.437 1.00 0.00 H new ATOM 382 N LYS A 27 3.713 7.834 1.200 1.00 0.00 N ATOM 383 CA LYS A 27 2.555 8.494 0.580 1.00 0.00 C ATOM 384 C LYS A 27 1.438 8.753 1.585 1.00 0.00 C ATOM 385 O LYS A 27 0.983 9.885 1.737 1.00 0.00 O ATOM 386 CB LYS A 27 2.028 7.662 -0.589 1.00 0.00 C ATOM 387 CG LYS A 27 3.049 7.479 -1.691 1.00 0.00 C ATOM 388 CD LYS A 27 3.446 8.807 -2.319 1.00 0.00 C ATOM 389 CE LYS A 27 4.551 8.624 -3.341 1.00 0.00 C ATOM 390 NZ LYS A 27 4.138 7.706 -4.439 1.00 0.00 N ATOM 0 H LYS A 27 3.772 6.830 1.033 1.00 0.00 H new ATOM 0 HA LYS A 27 2.895 9.461 0.209 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.719 6.684 -0.221 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.140 8.143 -1.000 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.935 6.988 -1.288 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.641 6.821 -2.459 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.577 9.260 -2.797 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.777 9.495 -1.541 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.824 9.593 -3.760 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.439 8.227 -2.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.418 8.112 -5.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.601 6.783 -4.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.106 7.581 -4.417 1.00 0.00 H new ATOM 404 N ALA A 28 1.003 7.705 2.272 1.00 0.00 N ATOM 405 CA ALA A 28 -0.054 7.831 3.261 1.00 0.00 C ATOM 406 C ALA A 28 0.418 7.313 4.614 1.00 0.00 C ATOM 407 O ALA A 28 0.169 6.169 4.963 1.00 0.00 O ATOM 408 CB ALA A 28 -1.314 7.112 2.792 1.00 0.00 C ATOM 0 H ALA A 28 1.367 6.759 2.161 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.302 8.886 3.379 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.095 7.217 3.545 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.654 7.549 1.853 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.095 6.055 2.642 1.00 0.00 H new ATOM 414 N HIS A 29 1.127 8.191 5.331 1.00 0.00 N ATOM 415 CA HIS A 29 1.715 7.937 6.657 1.00 0.00 C ATOM 416 C HIS A 29 0.945 6.892 7.473 1.00 0.00 C ATOM 417 O HIS A 29 0.205 7.211 8.408 1.00 0.00 O ATOM 418 CB HIS A 29 1.791 9.258 7.437 1.00 0.00 C ATOM 419 CG HIS A 29 2.492 9.156 8.758 1.00 0.00 C ATOM 420 ND1 HIS A 29 3.826 8.830 8.880 1.00 0.00 N ATOM 421 CD2 HIS A 29 2.038 9.346 10.018 1.00 0.00 C ATOM 422 CE1 HIS A 29 4.163 8.825 10.159 1.00 0.00 C ATOM 423 NE2 HIS A 29 3.095 9.137 10.870 1.00 0.00 N ATOM 0 H HIS A 29 1.316 9.135 4.994 1.00 0.00 H new ATOM 0 HA HIS A 29 2.711 7.527 6.494 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.303 9.999 6.824 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.779 9.626 7.604 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.031 9.613 10.302 1.00 0.00 H new ATOM 0 HE1 HIS A 29 5.143 8.604 10.554 1.00 0.00 H new ATOM 0 HE2 HIS A 29 3.060 9.211 11.887 1.00 0.00 H new ATOM 432 N LEU A 30 1.153 5.647 7.095 1.00 0.00 N ATOM 433 CA LEU A 30 0.529 4.494 7.747 1.00 0.00 C ATOM 434 C LEU A 30 1.586 3.528 8.294 1.00 0.00 C ATOM 435 O LEU A 30 2.783 3.821 8.265 1.00 0.00 O ATOM 436 CB LEU A 30 -0.415 3.768 6.776 1.00 0.00 C ATOM 437 CG LEU A 30 -1.881 4.227 6.788 1.00 0.00 C ATOM 438 CD1 LEU A 30 -2.010 5.728 6.609 1.00 0.00 C ATOM 439 CD2 LEU A 30 -2.655 3.508 5.699 1.00 0.00 C ATOM 0 H LEU A 30 1.765 5.396 6.319 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.057 4.862 8.589 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.026 3.889 5.765 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.387 2.702 7.003 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.297 3.976 7.764 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.064 6.007 6.624 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.488 6.237 7.419 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.571 6.020 5.655 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.694 3.838 5.713 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.215 3.736 4.728 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.613 2.433 5.872 1.00 0.00 H new ATOM 451 N ILE A 31 1.133 2.386 8.811 1.00 0.00 N ATOM 452 CA ILE A 31 2.029 1.391 9.388 1.00 0.00 C ATOM 453 C ILE A 31 2.687 0.490 8.332 1.00 0.00 C ATOM 454 O ILE A 31 3.909 0.310 8.351 1.00 0.00 O ATOM 455 CB ILE A 31 1.301 0.534 10.448 1.00 0.00 C ATOM 456 CG1 ILE A 31 0.080 -0.157 9.851 1.00 0.00 C ATOM 457 CG2 ILE A 31 0.902 1.390 11.642 1.00 0.00 C ATOM 458 CD1 ILE A 31 -0.691 -0.996 10.847 1.00 0.00 C ATOM 0 H ILE A 31 0.146 2.129 8.841 1.00 0.00 H new ATOM 0 HA ILE A 31 2.830 1.950 9.872 1.00 0.00 H new ATOM 0 HB ILE A 31 1.990 -0.239 10.789 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.586 0.598 9.433 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.400 -0.792 9.025 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.390 0.771 12.379 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.794 1.826 12.091 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.235 2.187 11.312 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.545 -1.456 10.351 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.041 -1.774 11.247 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.043 -0.362 11.661 1.00 0.00 H new ATOM 470 N SER A 32 1.897 -0.074 7.411 1.00 0.00 N ATOM 471 CA SER A 32 2.457 -0.956 6.377 1.00 0.00 C ATOM 472 C SER A 32 1.655 -0.938 5.074 1.00 0.00 C ATOM 473 O SER A 32 0.501 -0.502 5.036 1.00 0.00 O ATOM 474 CB SER A 32 2.547 -2.391 6.904 1.00 0.00 C ATOM 475 OG SER A 32 3.458 -2.481 7.990 1.00 0.00 O ATOM 0 H SER A 32 0.887 0.060 7.358 1.00 0.00 H new ATOM 0 HA SER A 32 3.451 -0.574 6.147 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.561 -2.727 7.224 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.866 -3.057 6.102 1.00 0.00 H new ATOM 0 HG SER A 32 3.845 -1.598 8.167 1.00 0.00 H new ATOM 481 N GLY A 33 2.290 -1.434 4.009 1.00 0.00 N ATOM 482 CA GLY A 33 1.657 -1.502 2.699 1.00 0.00 C ATOM 483 C GLY A 33 2.112 -2.722 1.918 1.00 0.00 C ATOM 484 O GLY A 33 3.312 -2.956 1.772 1.00 0.00 O ATOM 0 H GLY A 33 3.244 -1.794 4.033 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.574 -1.530 2.819 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.892 -0.600 2.134 1.00 0.00 H new ATOM 488 N THR A 34 1.162 -3.509 1.425 1.00 0.00 N ATOM 489 CA THR A 34 1.492 -4.722 0.672 1.00 0.00 C ATOM 490 C THR A 34 0.932 -4.673 -0.750 1.00 0.00 C ATOM 491 O THR A 34 -0.061 -3.992 -1.016 1.00 0.00 O ATOM 492 CB THR A 34 0.962 -5.956 1.415 1.00 0.00 C ATOM 493 OG1 THR A 34 1.519 -6.030 2.716 1.00 0.00 O ATOM 494 CG2 THR A 34 1.264 -7.268 0.722 1.00 0.00 C ATOM 0 H THR A 34 0.163 -3.334 1.530 1.00 0.00 H new ATOM 0 HA THR A 34 2.577 -4.787 0.593 1.00 0.00 H new ATOM 0 HB THR A 34 -0.120 -5.824 1.442 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.170 -6.821 3.177 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.857 -8.092 1.309 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.810 -7.269 -0.269 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.343 -7.389 0.626 1.00 0.00 H new ATOM 502 N CYS A 35 1.580 -5.397 -1.663 1.00 0.00 N ATOM 503 CA CYS A 35 1.148 -5.437 -3.062 1.00 0.00 C ATOM 504 C CYS A 35 0.046 -6.471 -3.277 1.00 0.00 C ATOM 505 O CYS A 35 0.127 -7.593 -2.778 1.00 0.00 O ATOM 506 CB CYS A 35 2.331 -5.747 -3.984 1.00 0.00 C ATOM 507 SG CYS A 35 3.631 -4.470 -3.969 1.00 0.00 S ATOM 0 H CYS A 35 2.404 -5.963 -1.460 1.00 0.00 H new ATOM 0 HA CYS A 35 0.749 -4.453 -3.307 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.769 -6.701 -3.690 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.964 -5.866 -5.003 1.00 0.00 H new ATOM 512 N HIS A 36 -0.972 -6.085 -4.045 1.00 0.00 N ATOM 513 CA HIS A 36 -2.091 -6.975 -4.357 1.00 0.00 C ATOM 514 C HIS A 36 -2.335 -7.019 -5.865 1.00 0.00 C ATOM 515 O HIS A 36 -2.696 -6.007 -6.477 1.00 0.00 O ATOM 516 CB HIS A 36 -3.355 -6.527 -3.623 1.00 0.00 C ATOM 517 CG HIS A 36 -3.305 -6.743 -2.139 1.00 0.00 C ATOM 518 ND1 HIS A 36 -3.344 -5.863 -1.113 1.00 0.00 N flip ATOM 519 CD2 HIS A 36 -3.227 -7.989 -1.564 1.00 0.00 C flip ATOM 520 CE1 HIS A 36 -3.296 -6.584 0.056 1.00 0.00 C flip ATOM 521 NE2 HIS A 36 -3.224 -7.867 -0.248 1.00 0.00 N flip ATOM 0 H HIS A 36 -1.045 -5.158 -4.464 1.00 0.00 H new ATOM 0 HA HIS A 36 -1.836 -7.979 -4.019 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.522 -5.468 -3.821 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -4.210 -7.066 -4.030 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -3.399 -4.848 -1.192 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.176 -8.923 -2.104 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -3.314 -6.171 1.054 1.00 0.00 H new ATOM 530 N ASN A 37 -2.113 -8.197 -6.458 1.00 0.00 N ATOM 531 CA ASN A 37 -2.281 -8.398 -7.896 1.00 0.00 C ATOM 532 C ASN A 37 -1.294 -7.530 -8.677 1.00 0.00 C ATOM 533 O ASN A 37 -0.291 -8.025 -9.189 1.00 0.00 O ATOM 534 CB ASN A 37 -3.727 -8.096 -8.320 1.00 0.00 C ATOM 535 CG ASN A 37 -4.735 -9.015 -7.654 1.00 0.00 C ATOM 536 OD1 ASN A 37 -4.816 -9.086 -6.431 1.00 0.00 O ATOM 537 ND2 ASN A 37 -5.519 -9.718 -8.457 1.00 0.00 N ATOM 0 H ASN A 37 -1.813 -9.032 -5.955 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.072 -9.443 -8.124 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -3.966 -7.061 -8.073 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.812 -8.193 -9.402 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.220 -10.346 -8.064 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -5.421 -9.632 -9.469 1.00 0.00 H new ATOM 544 N TRP A 38 -1.582 -6.234 -8.745 1.00 0.00 N ATOM 545 CA TRP A 38 -0.716 -5.289 -9.452 1.00 0.00 C ATOM 546 C TRP A 38 -0.727 -3.884 -8.808 1.00 0.00 C ATOM 547 O TRP A 38 -0.147 -2.953 -9.363 1.00 0.00 O ATOM 548 CB TRP A 38 -1.143 -5.166 -10.924 1.00 0.00 C ATOM 549 CG TRP A 38 -1.319 -6.473 -11.628 1.00 0.00 C ATOM 550 CD1 TRP A 38 -2.416 -7.262 -11.572 1.00 0.00 C ATOM 551 CD2 TRP A 38 -0.375 -7.149 -12.467 1.00 0.00 C ATOM 552 NE1 TRP A 38 -2.237 -8.387 -12.341 1.00 0.00 N ATOM 553 CE2 TRP A 38 -0.985 -8.343 -12.896 1.00 0.00 C ATOM 554 CE3 TRP A 38 0.921 -6.861 -12.903 1.00 0.00 C ATOM 555 CZ2 TRP A 38 -0.343 -9.247 -13.737 1.00 0.00 C ATOM 556 CZ3 TRP A 38 1.559 -7.760 -13.736 1.00 0.00 C ATOM 557 CH2 TRP A 38 0.926 -8.941 -14.146 1.00 0.00 C ATOM 0 H TRP A 38 -2.408 -5.812 -8.320 1.00 0.00 H new ATOM 0 HA TRP A 38 0.297 -5.686 -9.385 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -2.081 -4.612 -10.972 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.397 -4.577 -11.458 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -3.307 -7.039 -11.003 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -2.922 -9.131 -12.476 1.00 0.00 H new ATOM 0 HE3 TRP A 38 1.415 -5.952 -12.594 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -0.829 -10.157 -14.055 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 2.562 -7.549 -14.077 1.00 0.00 H new ATOM 0 HH2 TRP A 38 1.451 -9.624 -14.798 1.00 0.00 H new ATOM 568 N LYS A 39 -1.392 -3.721 -7.652 1.00 0.00 N ATOM 569 CA LYS A 39 -1.464 -2.409 -6.989 1.00 0.00 C ATOM 570 C LYS A 39 -1.125 -2.479 -5.490 1.00 0.00 C ATOM 571 O LYS A 39 -0.825 -3.552 -4.956 1.00 0.00 O ATOM 572 CB LYS A 39 -2.847 -1.791 -7.212 1.00 0.00 C ATOM 573 CG LYS A 39 -3.986 -2.714 -6.837 1.00 0.00 C ATOM 574 CD LYS A 39 -5.340 -2.066 -7.088 1.00 0.00 C ATOM 575 CE LYS A 39 -6.482 -3.041 -6.846 1.00 0.00 C ATOM 576 NZ LYS A 39 -7.816 -2.407 -7.062 1.00 0.00 N ATOM 0 H LYS A 39 -1.881 -4.471 -7.163 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.705 -1.771 -7.442 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -2.925 -0.874 -6.628 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.947 -1.511 -8.261 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.912 -3.637 -7.413 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.902 -2.987 -5.785 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.456 -1.200 -6.436 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.384 -1.701 -8.114 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.375 -3.897 -7.513 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.423 -3.422 -5.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -8.560 -3.130 -6.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.972 -1.673 -6.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -7.847 -1.976 -8.008 1.00 0.00 H new ATOM 590 N CYS A 40 -1.148 -1.316 -4.821 1.00 0.00 N ATOM 591 CA CYS A 40 -0.812 -1.235 -3.401 1.00 0.00 C ATOM 592 C CYS A 40 -1.987 -0.861 -2.509 1.00 0.00 C ATOM 593 O CYS A 40 -2.677 0.133 -2.742 1.00 0.00 O ATOM 594 CB CYS A 40 0.301 -0.211 -3.176 1.00 0.00 C ATOM 595 SG CYS A 40 1.947 -0.768 -3.699 1.00 0.00 S ATOM 0 H CYS A 40 -1.396 -0.422 -5.245 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.492 -2.239 -3.123 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.052 0.703 -3.715 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.336 0.043 -2.117 1.00 0.00 H new ATOM 600 N PHE A 41 -2.144 -1.635 -1.440 1.00 0.00 N ATOM 601 CA PHE A 41 -3.164 -1.380 -0.433 1.00 0.00 C ATOM 602 C PHE A 41 -2.464 -1.012 0.869 1.00 0.00 C ATOM 603 O PHE A 41 -1.514 -1.686 1.274 1.00 0.00 O ATOM 604 CB PHE A 41 -4.057 -2.605 -0.193 1.00 0.00 C ATOM 605 CG PHE A 41 -4.888 -3.038 -1.370 1.00 0.00 C ATOM 606 CD1 PHE A 41 -4.321 -3.240 -2.616 1.00 0.00 C ATOM 607 CD2 PHE A 41 -6.243 -3.272 -1.212 1.00 0.00 C ATOM 608 CE1 PHE A 41 -5.090 -3.665 -3.681 1.00 0.00 C ATOM 609 CE2 PHE A 41 -7.017 -3.692 -2.274 1.00 0.00 C ATOM 610 CZ PHE A 41 -6.440 -3.891 -3.509 1.00 0.00 C ATOM 0 H PHE A 41 -1.568 -2.455 -1.249 1.00 0.00 H new ATOM 0 HA PHE A 41 -3.803 -0.571 -0.786 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.426 -3.440 0.111 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -4.724 -2.389 0.642 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.265 -3.063 -2.757 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.700 -3.124 -0.245 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.635 -3.820 -4.648 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -8.074 -3.865 -2.137 1.00 0.00 H new ATOM 0 HZ PHE A 41 -7.043 -4.223 -4.341 1.00 0.00 H new ATOM 620 N CYS A 42 -2.914 0.048 1.519 1.00 0.00 N ATOM 621 CA CYS A 42 -2.302 0.479 2.764 1.00 0.00 C ATOM 622 C CYS A 42 -3.228 0.153 3.930 1.00 0.00 C ATOM 623 O CYS A 42 -4.451 0.254 3.805 1.00 0.00 O ATOM 624 CB CYS A 42 -2.025 1.980 2.716 1.00 0.00 C ATOM 625 SG CYS A 42 -0.951 2.516 1.335 1.00 0.00 S ATOM 0 H CYS A 42 -3.697 0.623 1.207 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.358 -0.047 2.902 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.975 2.509 2.645 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.562 2.280 3.656 1.00 0.00 H new ATOM 630 N THR A 43 -2.647 -0.258 5.053 1.00 0.00 N ATOM 631 CA THR A 43 -3.425 -0.623 6.225 1.00 0.00 C ATOM 632 C THR A 43 -3.301 0.436 7.310 1.00 0.00 C ATOM 633 O THR A 43 -2.192 0.831 7.684 1.00 0.00 O ATOM 634 CB THR A 43 -2.945 -1.968 6.769 1.00 0.00 C ATOM 635 OG1 THR A 43 -1.580 -1.902 7.145 1.00 0.00 O ATOM 636 CG2 THR A 43 -3.088 -3.105 5.782 1.00 0.00 C ATOM 0 H THR A 43 -1.638 -0.346 5.173 1.00 0.00 H new ATOM 0 HA THR A 43 -4.471 -0.699 5.930 1.00 0.00 H new ATOM 0 HB THR A 43 -3.585 -2.170 7.628 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.344 -0.975 7.357 1.00 0.00 H new ATOM 0 HG21 THR A 43 -2.728 -4.028 6.236 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.137 -3.220 5.509 1.00 0.00 H new ATOM 0 HG23 THR A 43 -2.502 -2.887 4.889 1.00 0.00 H new ATOM 644 N GLN A 44 -4.444 0.886 7.815 1.00 0.00 N ATOM 645 CA GLN A 44 -4.474 1.898 8.864 1.00 0.00 C ATOM 646 C GLN A 44 -5.290 1.419 10.057 1.00 0.00 C ATOM 647 O GLN A 44 -6.362 0.827 9.894 1.00 0.00 O ATOM 648 CB GLN A 44 -5.055 3.211 8.327 1.00 0.00 C ATOM 649 CG GLN A 44 -5.166 4.306 9.384 1.00 0.00 C ATOM 650 CD GLN A 44 -5.774 5.607 8.877 1.00 0.00 C ATOM 651 OE1 GLN A 44 -6.146 5.664 7.603 1.00 0.00 O flip ATOM 652 NE2 GLN A 44 -5.913 6.562 9.634 1.00 0.00 N flip ATOM 0 H GLN A 44 -5.364 0.565 7.514 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.449 2.072 9.192 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.429 3.568 7.510 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.044 3.018 7.910 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.769 3.935 10.213 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.172 4.513 9.781 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.618 6.488 10.608 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.324 7.430 9.290 1.00 0.00 H new ATOM 661 N ASN A 45 -4.780 1.688 11.255 1.00 0.00 N ATOM 662 CA ASN A 45 -5.460 1.300 12.481 1.00 0.00 C ATOM 663 C ASN A 45 -6.838 1.959 12.549 1.00 0.00 C ATOM 664 O ASN A 45 -6.943 3.185 12.617 1.00 0.00 O ATOM 665 CB ASN A 45 -4.621 1.702 13.699 1.00 0.00 C ATOM 666 CG ASN A 45 -3.231 1.094 13.683 1.00 0.00 C ATOM 667 OD1 ASN A 45 -3.072 -0.122 13.625 1.00 0.00 O ATOM 668 ND2 ASN A 45 -2.211 1.939 13.732 1.00 0.00 N ATOM 0 H ASN A 45 -3.895 2.175 11.400 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.588 0.218 12.485 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.537 2.788 13.734 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.137 1.393 14.608 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.254 1.585 13.722 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -2.383 2.943 13.780 1.00 0.00 H new ATOM 675 N CYS A 46 -7.889 1.144 12.517 1.00 0.00 N ATOM 676 CA CYS A 46 -9.261 1.657 12.566 1.00 0.00 C ATOM 677 C CYS A 46 -10.157 0.776 13.436 1.00 0.00 C ATOM 678 O CYS A 46 -9.809 -0.408 13.650 1.00 0.00 O ATOM 679 CB CYS A 46 -9.847 1.750 11.154 1.00 0.00 C ATOM 680 SG CYS A 46 -9.977 0.147 10.298 1.00 0.00 S ATOM 681 OXT CYS A 46 -11.208 1.276 13.885 1.00 0.00 O ATOM 0 H CYS A 46 -7.821 0.128 12.458 1.00 0.00 H new ATOM 0 HA CYS A 46 -9.223 2.652 13.010 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -10.838 2.201 11.212 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -9.227 2.419 10.558 1.00 0.00 H new