USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 231 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 7 GLN : amide:sc= -0.127 K(o=-0.12,f=-0.65) USER MOD Set 1.2: A 17 THR OG1 : rot -57:sc= 0.00639 USER MOD Single : A 1 THR N :NH3+ -110:sc= 0.0193 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 96:sc= 1.21 USER MOD Single : A 2 GLN : amide:sc= 0.535 K(o=0.53,f=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HE2:sc= -0.162 K(o=-0.16,f=-0.99) USER MOD Single : A 13 TYR OH : rot -34:sc= 1.03 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -13:sc= 0.222 USER MOD Single : A 26 GLN : amide:sc= -0.551 X(o=-0.55,f=-0.72) USER MOD Single : A 29 ASN : amide:sc= -0.178 K(o=-0.18,f=-1.1) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -124:sc= 0.242 USER MOD Single : A 34 GLN : amide:sc= -0.269 K(o=-0.27,f=-2.5) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -1.091 -11.876 -7.963 1.00 0.00 N ATOM 2 CA THR A 1 -1.683 -10.825 -8.859 1.00 0.00 C ATOM 3 C THR A 1 -0.767 -10.385 -10.024 1.00 0.00 C ATOM 4 O THR A 1 0.439 -10.569 -9.922 1.00 0.00 O ATOM 5 CB THR A 1 -2.124 -9.607 -8.015 1.00 0.00 C ATOM 6 OG1 THR A 1 -3.143 -10.072 -7.152 1.00 0.00 O ATOM 7 CG2 THR A 1 -2.697 -8.410 -8.783 1.00 0.00 C ATOM 0 H1 THR A 1 -1.595 -12.775 -8.103 1.00 0.00 H new ATOM 0 H2 THR A 1 -0.085 -12.003 -8.194 1.00 0.00 H new ATOM 0 H3 THR A 1 -1.183 -11.578 -6.971 1.00 0.00 H new ATOM 0 HA THR A 1 -2.547 -11.285 -9.338 1.00 0.00 H new ATOM 0 HB THR A 1 -1.223 -9.233 -7.529 1.00 0.00 H new ATOM 0 HG1 THR A 1 -2.754 -10.309 -6.284 1.00 0.00 H new ATOM 0 HG21 THR A 1 -2.968 -7.623 -8.080 1.00 0.00 H new ATOM 0 HG22 THR A 1 -1.948 -8.032 -9.479 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.582 -8.723 -9.337 1.00 0.00 H new ATOM 17 N GLN A 2 -1.329 -9.842 -11.115 1.00 0.00 N ATOM 18 CA GLN A 2 -0.594 -9.218 -12.230 1.00 0.00 C ATOM 19 C GLN A 2 -0.638 -7.669 -12.191 1.00 0.00 C ATOM 20 O GLN A 2 0.399 -7.013 -12.192 1.00 0.00 O ATOM 21 CB GLN A 2 -1.147 -9.774 -13.559 1.00 0.00 C ATOM 22 CG GLN A 2 -0.506 -9.146 -14.814 1.00 0.00 C ATOM 23 CD GLN A 2 1.005 -9.351 -14.907 1.00 0.00 C ATOM 24 OE1 GLN A 2 1.485 -10.260 -15.564 1.00 0.00 O ATOM 25 NE2 GLN A 2 1.793 -8.528 -14.243 1.00 0.00 N ATOM 0 H GLN A 2 -2.340 -9.824 -11.251 1.00 0.00 H new ATOM 0 HA GLN A 2 0.461 -9.475 -12.135 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -0.990 -10.852 -13.584 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -2.224 -9.608 -13.591 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -0.976 -9.571 -15.701 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.719 -8.077 -14.822 1.00 0.00 H new ATOM 0 HE21 GLN A 2 1.391 -7.768 -13.694 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.805 -8.651 -14.278 1.00 0.00 H new ATOM 34 N SER A 3 -1.844 -7.091 -12.199 1.00 0.00 N ATOM 35 CA SER A 3 -2.079 -5.638 -12.279 1.00 0.00 C ATOM 36 C SER A 3 -2.178 -4.965 -10.889 1.00 0.00 C ATOM 37 O SER A 3 -3.267 -4.586 -10.459 1.00 0.00 O ATOM 38 CB SER A 3 -3.348 -5.378 -13.116 1.00 0.00 C ATOM 39 OG SER A 3 -3.281 -6.058 -14.362 1.00 0.00 O ATOM 0 H SER A 3 -2.708 -7.631 -12.149 1.00 0.00 H new ATOM 0 HA SER A 3 -1.216 -5.184 -12.765 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.227 -5.709 -12.563 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.463 -4.308 -13.287 1.00 0.00 H new ATOM 0 HG SER A 3 -4.096 -5.881 -14.876 1.00 0.00 H new ATOM 45 N HIS A 4 -1.060 -4.819 -10.173 1.00 0.00 N ATOM 46 CA HIS A 4 -0.997 -4.111 -8.883 1.00 0.00 C ATOM 47 C HIS A 4 -1.384 -2.606 -8.972 1.00 0.00 C ATOM 48 O HIS A 4 -0.975 -1.893 -9.888 1.00 0.00 O ATOM 49 CB HIS A 4 0.410 -4.270 -8.281 1.00 0.00 C ATOM 50 CG HIS A 4 0.786 -5.662 -7.826 1.00 0.00 C ATOM 51 ND1 HIS A 4 0.638 -6.790 -8.638 1.00 0.00 N ATOM 52 CD2 HIS A 4 1.384 -6.042 -6.657 1.00 0.00 C ATOM 53 CE1 HIS A 4 1.248 -7.771 -7.967 1.00 0.00 C ATOM 54 NE2 HIS A 4 1.700 -7.376 -6.768 1.00 0.00 N ATOM 0 H HIS A 4 -0.159 -5.192 -10.473 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.743 -4.570 -8.234 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.139 -3.943 -9.022 1.00 0.00 H new ATOM 0 HB3 HIS A 4 0.497 -3.596 -7.429 1.00 0.00 H new ATOM 0 HD1 HIS A 4 0.169 -6.851 -9.542 1.00 0.00 H new ATOM 0 HD2 HIS A 4 1.574 -5.410 -5.802 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.365 -8.774 -8.349 1.00 0.00 H new ATOM 62 N ALA A 5 -2.171 -2.120 -8.005 1.00 0.00 N ATOM 63 CA ALA A 5 -2.542 -0.708 -7.827 1.00 0.00 C ATOM 64 C ALA A 5 -1.427 0.175 -7.196 1.00 0.00 C ATOM 65 O ALA A 5 -0.454 -0.319 -6.632 1.00 0.00 O ATOM 66 CB ALA A 5 -3.828 -0.649 -6.988 1.00 0.00 C ATOM 0 H ALA A 5 -2.585 -2.724 -7.295 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.700 -0.285 -8.819 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.121 0.391 -6.844 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -4.625 -1.182 -7.506 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.651 -1.114 -6.018 1.00 0.00 H new ATOM 72 N GLY A 6 -1.584 1.505 -7.274 1.00 0.00 N ATOM 73 CA GLY A 6 -0.587 2.501 -6.839 1.00 0.00 C ATOM 74 C GLY A 6 -0.198 2.486 -5.343 1.00 0.00 C ATOM 75 O GLY A 6 0.977 2.359 -5.008 1.00 0.00 O ATOM 0 H GLY A 6 -2.430 1.931 -7.651 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.319 2.355 -7.428 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.969 3.493 -7.081 1.00 0.00 H new ATOM 79 N GLN A 7 -1.171 2.673 -4.445 1.00 0.00 N ATOM 80 CA GLN A 7 -1.027 2.585 -2.980 1.00 0.00 C ATOM 81 C GLN A 7 -1.695 1.309 -2.405 1.00 0.00 C ATOM 82 O GLN A 7 -2.516 0.677 -3.066 1.00 0.00 O ATOM 83 CB GLN A 7 -1.602 3.881 -2.369 1.00 0.00 C ATOM 84 CG GLN A 7 -1.420 4.012 -0.839 1.00 0.00 C ATOM 85 CD GLN A 7 -1.810 5.380 -0.280 1.00 0.00 C ATOM 86 OE1 GLN A 7 -2.530 6.152 -0.892 1.00 0.00 O ATOM 87 NE2 GLN A 7 -1.348 5.720 0.909 1.00 0.00 N ATOM 0 H GLN A 7 -2.124 2.900 -4.728 1.00 0.00 H new ATOM 0 HA GLN A 7 0.026 2.496 -2.715 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.128 4.735 -2.852 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.666 3.934 -2.600 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.018 3.246 -0.346 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.378 3.813 -0.589 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.746 5.078 1.425 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.593 6.624 1.312 1.00 0.00 H new ATOM 96 N CYS A 8 -1.333 0.926 -1.173 1.00 0.00 N ATOM 97 CA CYS A 8 -2.024 -0.106 -0.384 1.00 0.00 C ATOM 98 C CYS A 8 -2.829 0.480 0.808 1.00 0.00 C ATOM 99 O CYS A 8 -4.008 0.180 0.979 1.00 0.00 O ATOM 100 CB CYS A 8 -0.994 -1.153 0.064 1.00 0.00 C ATOM 101 SG CYS A 8 -1.702 -2.429 1.132 1.00 0.00 S ATOM 0 H CYS A 8 -0.535 1.333 -0.686 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.774 -0.584 -1.014 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.557 -1.625 -0.816 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.183 -0.653 0.593 1.00 0.00 H new ATOM 106 N GLY A 9 -2.178 1.288 1.657 1.00 0.00 N ATOM 107 CA GLY A 9 -2.791 1.856 2.875 1.00 0.00 C ATOM 108 C GLY A 9 -1.775 2.435 3.878 1.00 0.00 C ATOM 109 O GLY A 9 -1.236 1.709 4.707 1.00 0.00 O ATOM 0 H GLY A 9 -1.207 1.570 1.521 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.488 2.642 2.585 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.374 1.080 3.371 1.00 0.00 H new ATOM 113 N GLY A 10 -1.449 3.730 3.781 1.00 0.00 N ATOM 114 CA GLY A 10 -0.438 4.383 4.634 1.00 0.00 C ATOM 115 C GLY A 10 -0.930 4.797 6.039 1.00 0.00 C ATOM 116 O GLY A 10 -2.128 4.949 6.279 1.00 0.00 O ATOM 0 H GLY A 10 -1.880 4.361 3.105 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.409 3.707 4.748 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.070 5.271 4.119 1.00 0.00 H new ATOM 120 N ILE A 11 -0.001 5.038 6.976 1.00 0.00 N ATOM 121 CA ILE A 11 -0.312 5.616 8.298 1.00 0.00 C ATOM 122 C ILE A 11 -1.141 6.919 8.141 1.00 0.00 C ATOM 123 O ILE A 11 -0.798 7.786 7.341 1.00 0.00 O ATOM 124 CB ILE A 11 0.989 5.821 9.116 1.00 0.00 C ATOM 125 CG1 ILE A 11 1.738 4.479 9.301 1.00 0.00 C ATOM 126 CG2 ILE A 11 0.700 6.455 10.490 1.00 0.00 C ATOM 127 CD1 ILE A 11 3.052 4.610 10.085 1.00 0.00 C ATOM 0 H ILE A 11 0.990 4.838 6.841 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.932 4.919 8.862 1.00 0.00 H new ATOM 0 HB ILE A 11 1.622 6.506 8.552 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.085 3.776 9.818 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.951 4.053 8.320 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.635 6.584 11.035 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.225 7.426 10.350 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.035 5.804 11.058 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.521 3.630 10.175 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.724 5.287 9.558 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.845 5.006 11.079 1.00 0.00 H new ATOM 139 N GLY A 12 -2.290 7.027 8.817 1.00 0.00 N ATOM 140 CA GLY A 12 -3.285 8.078 8.547 1.00 0.00 C ATOM 141 C GLY A 12 -4.259 7.733 7.397 1.00 0.00 C ATOM 142 O GLY A 12 -5.466 7.670 7.623 1.00 0.00 O ATOM 0 H GLY A 12 -2.559 6.390 9.567 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.860 8.263 9.454 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.765 9.005 8.305 1.00 0.00 H new ATOM 146 N TYR A 13 -3.776 7.453 6.173 1.00 0.00 N ATOM 147 CA TYR A 13 -4.625 6.953 5.063 1.00 0.00 C ATOM 148 C TYR A 13 -5.010 5.457 5.234 1.00 0.00 C ATOM 149 O TYR A 13 -4.738 4.601 4.392 1.00 0.00 O ATOM 150 CB TYR A 13 -4.017 7.295 3.683 1.00 0.00 C ATOM 151 CG TYR A 13 -4.953 7.264 2.462 1.00 0.00 C ATOM 152 CD1 TYR A 13 -6.222 6.627 2.485 1.00 0.00 C ATOM 153 CD2 TYR A 13 -4.558 7.944 1.285 1.00 0.00 C ATOM 154 CE1 TYR A 13 -7.071 6.674 1.358 1.00 0.00 C ATOM 155 CE2 TYR A 13 -5.430 8.026 0.178 1.00 0.00 C ATOM 156 CZ TYR A 13 -6.681 7.391 0.214 1.00 0.00 C ATOM 157 OH TYR A 13 -7.511 7.470 -0.859 1.00 0.00 O ATOM 0 H TYR A 13 -2.794 7.564 5.921 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.574 7.488 5.109 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.581 8.292 3.746 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.198 6.600 3.496 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.541 6.102 3.373 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.582 8.404 1.234 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.020 6.159 1.375 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.133 8.580 -0.700 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.016 6.634 -0.944 1.00 0.00 H new ATOM 167 N SER A 14 -5.740 5.175 6.315 1.00 0.00 N ATOM 168 CA SER A 14 -6.329 3.875 6.667 1.00 0.00 C ATOM 169 C SER A 14 -7.767 3.748 6.114 1.00 0.00 C ATOM 170 O SER A 14 -8.732 3.692 6.873 1.00 0.00 O ATOM 171 CB SER A 14 -6.274 3.736 8.202 1.00 0.00 C ATOM 172 OG SER A 14 -4.927 3.773 8.659 1.00 0.00 O ATOM 0 H SER A 14 -5.950 5.889 7.012 1.00 0.00 H new ATOM 0 HA SER A 14 -5.765 3.061 6.212 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.844 4.541 8.666 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.741 2.799 8.505 1.00 0.00 H new ATOM 0 HG SER A 14 -4.910 3.685 9.635 1.00 0.00 H new ATOM 178 N GLY A 15 -7.919 3.759 4.783 1.00 0.00 N ATOM 179 CA GLY A 15 -9.222 3.871 4.107 1.00 0.00 C ATOM 180 C GLY A 15 -9.206 3.576 2.590 1.00 0.00 C ATOM 181 O GLY A 15 -8.318 2.869 2.116 1.00 0.00 O ATOM 0 H GLY A 15 -7.133 3.690 4.137 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.922 3.186 4.586 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.607 4.879 4.260 1.00 0.00 H new ATOM 185 N PRO A 16 -10.187 4.097 1.820 1.00 0.00 N ATOM 186 CA PRO A 16 -10.354 3.877 0.374 1.00 0.00 C ATOM 187 C PRO A 16 -9.114 4.111 -0.526 1.00 0.00 C ATOM 188 O PRO A 16 -9.021 5.118 -1.222 1.00 0.00 O ATOM 189 CB PRO A 16 -11.548 4.768 -0.022 1.00 0.00 C ATOM 190 CG PRO A 16 -12.405 4.743 1.238 1.00 0.00 C ATOM 191 CD PRO A 16 -11.348 4.810 2.343 1.00 0.00 C ATOM 0 HA PRO A 16 -10.522 2.814 0.199 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -11.233 5.779 -0.279 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.083 4.371 -0.885 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -13.093 5.587 1.280 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.007 3.837 1.304 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.098 5.843 2.584 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -11.711 4.348 3.261 1.00 0.00 H new ATOM 199 N THR A 17 -8.182 3.155 -0.548 1.00 0.00 N ATOM 200 CA THR A 17 -7.093 3.010 -1.544 1.00 0.00 C ATOM 201 C THR A 17 -6.518 1.570 -1.576 1.00 0.00 C ATOM 202 O THR A 17 -5.314 1.329 -1.601 1.00 0.00 O ATOM 203 CB THR A 17 -6.023 4.102 -1.348 1.00 0.00 C ATOM 204 OG1 THR A 17 -5.139 4.141 -2.445 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.214 3.962 -0.053 1.00 0.00 C ATOM 0 H THR A 17 -8.156 2.420 0.159 1.00 0.00 H new ATOM 0 HA THR A 17 -7.515 3.166 -2.537 1.00 0.00 H new ATOM 0 HB THR A 17 -6.580 5.036 -1.274 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.731 3.259 -2.568 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.483 4.769 0.009 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.886 4.015 0.803 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.697 3.003 -0.049 1.00 0.00 H new ATOM 213 N VAL A 18 -7.423 0.581 -1.540 1.00 0.00 N ATOM 214 CA VAL A 18 -7.123 -0.840 -1.297 1.00 0.00 C ATOM 215 C VAL A 18 -6.635 -1.611 -2.547 1.00 0.00 C ATOM 216 O VAL A 18 -7.365 -1.774 -3.522 1.00 0.00 O ATOM 217 CB VAL A 18 -8.332 -1.519 -0.608 1.00 0.00 C ATOM 218 CG1 VAL A 18 -9.622 -1.544 -1.449 1.00 0.00 C ATOM 219 CG2 VAL A 18 -7.980 -2.951 -0.164 1.00 0.00 C ATOM 0 H VAL A 18 -8.418 0.753 -1.684 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.268 -0.876 -0.622 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.544 -0.893 0.259 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -10.414 -2.038 -0.886 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.925 -0.523 -1.681 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.442 -2.089 -2.376 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -8.846 -3.406 0.317 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.696 -3.542 -1.034 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -7.149 -2.920 0.540 1.00 0.00 H new ATOM 229 N CYS A 19 -5.402 -2.124 -2.503 1.00 0.00 N ATOM 230 CA CYS A 19 -4.816 -2.984 -3.538 1.00 0.00 C ATOM 231 C CYS A 19 -5.194 -4.485 -3.410 1.00 0.00 C ATOM 232 O CYS A 19 -5.550 -4.975 -2.342 1.00 0.00 O ATOM 233 CB CYS A 19 -3.293 -2.806 -3.486 1.00 0.00 C ATOM 234 SG CYS A 19 -2.382 -3.536 -4.867 1.00 0.00 S ATOM 0 H CYS A 19 -4.766 -1.948 -1.726 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.226 -2.674 -4.499 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.069 -1.740 -3.448 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.924 -3.242 -2.558 1.00 0.00 H new ATOM 239 N ALA A 20 -5.055 -5.241 -4.506 1.00 0.00 N ATOM 240 CA ALA A 20 -5.031 -6.712 -4.509 1.00 0.00 C ATOM 241 C ALA A 20 -3.700 -7.326 -3.975 1.00 0.00 C ATOM 242 O ALA A 20 -2.645 -6.705 -4.013 1.00 0.00 O ATOM 243 CB ALA A 20 -5.324 -7.184 -5.942 1.00 0.00 C ATOM 0 H ALA A 20 -4.954 -4.839 -5.438 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.794 -7.065 -3.815 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.313 -8.273 -5.976 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.304 -6.821 -6.251 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.563 -6.792 -6.617 1.00 0.00 H new ATOM 249 N SER A 21 -3.739 -8.582 -3.513 1.00 0.00 N ATOM 250 CA SER A 21 -2.593 -9.326 -2.939 1.00 0.00 C ATOM 251 C SER A 21 -1.376 -9.559 -3.885 1.00 0.00 C ATOM 252 O SER A 21 -1.545 -10.106 -4.984 1.00 0.00 O ATOM 253 CB SER A 21 -3.107 -10.692 -2.446 1.00 0.00 C ATOM 254 OG SER A 21 -2.051 -11.485 -1.928 1.00 0.00 O ATOM 0 H SER A 21 -4.596 -9.134 -3.526 1.00 0.00 H new ATOM 0 HA SER A 21 -2.206 -8.693 -2.140 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.863 -10.542 -1.675 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.591 -11.219 -3.268 1.00 0.00 H new ATOM 0 HG SER A 21 -2.408 -12.345 -1.622 1.00 0.00 H new ATOM 260 N GLY A 22 -0.155 -9.212 -3.443 1.00 0.00 N ATOM 261 CA GLY A 22 1.135 -9.640 -4.028 1.00 0.00 C ATOM 262 C GLY A 22 1.967 -10.517 -3.066 1.00 0.00 C ATOM 263 O GLY A 22 2.025 -11.734 -3.236 1.00 0.00 O ATOM 0 H GLY A 22 -0.031 -8.601 -2.636 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.946 -10.195 -4.947 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.715 -8.759 -4.302 1.00 0.00 H new ATOM 267 N THR A 23 2.569 -9.906 -2.042 1.00 0.00 N ATOM 268 CA THR A 23 3.125 -10.567 -0.830 1.00 0.00 C ATOM 269 C THR A 23 3.117 -9.662 0.418 1.00 0.00 C ATOM 270 O THR A 23 2.753 -10.093 1.512 1.00 0.00 O ATOM 271 CB THR A 23 4.521 -11.195 -1.071 1.00 0.00 C ATOM 272 OG1 THR A 23 4.915 -12.004 0.022 1.00 0.00 O ATOM 273 CG2 THR A 23 5.677 -10.223 -1.330 1.00 0.00 C ATOM 0 H THR A 23 2.694 -8.894 -2.022 1.00 0.00 H new ATOM 0 HA THR A 23 2.440 -11.388 -0.620 1.00 0.00 H new ATOM 0 HB THR A 23 4.362 -11.761 -1.989 1.00 0.00 H new ATOM 0 HG1 THR A 23 5.798 -12.389 -0.157 1.00 0.00 H new ATOM 0 HG21 THR A 23 6.598 -10.786 -1.483 1.00 0.00 H new ATOM 0 HG22 THR A 23 5.462 -9.630 -2.219 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.795 -9.561 -0.472 1.00 0.00 H new ATOM 281 N THR A 24 3.481 -8.386 0.270 1.00 0.00 N ATOM 282 CA THR A 24 3.638 -7.394 1.347 1.00 0.00 C ATOM 283 C THR A 24 3.078 -5.987 1.026 1.00 0.00 C ATOM 284 O THR A 24 3.561 -5.258 0.164 1.00 0.00 O ATOM 285 CB THR A 24 5.113 -7.276 1.773 1.00 0.00 C ATOM 286 OG1 THR A 24 5.960 -6.986 0.678 1.00 0.00 O ATOM 287 CG2 THR A 24 5.636 -8.523 2.499 1.00 0.00 C ATOM 0 H THR A 24 3.685 -7.993 -0.649 1.00 0.00 H new ATOM 0 HA THR A 24 3.032 -7.780 2.167 1.00 0.00 H new ATOM 0 HB THR A 24 5.135 -6.443 2.476 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.472 -7.128 -0.160 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.681 -8.374 2.772 1.00 0.00 H new ATOM 0 HG22 THR A 24 5.047 -8.693 3.400 1.00 0.00 H new ATOM 0 HG23 THR A 24 5.552 -9.389 1.842 1.00 0.00 H new ATOM 295 N CYS A 25 2.097 -5.540 1.819 1.00 0.00 N ATOM 296 CA CYS A 25 1.697 -4.127 1.914 1.00 0.00 C ATOM 297 C CYS A 25 2.834 -3.287 2.555 1.00 0.00 C ATOM 298 O CYS A 25 2.908 -3.184 3.777 1.00 0.00 O ATOM 299 CB CYS A 25 0.399 -4.077 2.730 1.00 0.00 C ATOM 300 SG CYS A 25 -0.433 -2.480 2.861 1.00 0.00 S ATOM 0 H CYS A 25 1.550 -6.156 2.421 1.00 0.00 H new ATOM 0 HA CYS A 25 1.520 -3.695 0.929 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.302 -4.788 2.293 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.620 -4.426 3.739 1.00 0.00 H new ATOM 305 N GLN A 26 3.785 -2.793 1.752 1.00 0.00 N ATOM 306 CA GLN A 26 5.131 -2.400 2.212 1.00 0.00 C ATOM 307 C GLN A 26 5.474 -0.894 2.043 1.00 0.00 C ATOM 308 O GLN A 26 5.066 -0.213 1.102 1.00 0.00 O ATOM 309 CB GLN A 26 6.159 -3.366 1.580 1.00 0.00 C ATOM 310 CG GLN A 26 7.643 -2.976 1.758 1.00 0.00 C ATOM 311 CD GLN A 26 8.165 -2.952 3.193 1.00 0.00 C ATOM 312 OE1 GLN A 26 9.128 -2.272 3.502 1.00 0.00 O ATOM 313 NE2 GLN A 26 7.549 -3.656 4.126 1.00 0.00 N ATOM 0 H GLN A 26 3.644 -2.652 0.752 1.00 0.00 H new ATOM 0 HA GLN A 26 5.165 -2.502 3.297 1.00 0.00 H new ATOM 0 HB2 GLN A 26 6.009 -4.357 2.008 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.948 -3.444 0.513 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.252 -3.674 1.183 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.793 -1.988 1.322 1.00 0.00 H new ATOM 0 HE21 GLN A 26 6.742 -4.230 3.882 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.881 -3.626 5.090 1.00 0.00 H new ATOM 322 N VAL A 27 6.249 -0.368 3.000 1.00 0.00 N ATOM 323 CA VAL A 27 6.601 1.048 3.173 1.00 0.00 C ATOM 324 C VAL A 27 7.651 1.594 2.166 1.00 0.00 C ATOM 325 O VAL A 27 8.749 1.061 2.048 1.00 0.00 O ATOM 326 CB VAL A 27 7.001 1.266 4.653 1.00 0.00 C ATOM 327 CG1 VAL A 27 8.249 0.496 5.110 1.00 0.00 C ATOM 328 CG2 VAL A 27 7.184 2.754 4.972 1.00 0.00 C ATOM 0 H VAL A 27 6.673 -0.955 3.718 1.00 0.00 H new ATOM 0 HA VAL A 27 5.721 1.645 2.932 1.00 0.00 H new ATOM 0 HB VAL A 27 6.161 0.856 5.214 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.447 0.714 6.159 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.082 -0.574 4.987 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.105 0.801 4.508 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.464 2.870 6.019 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.968 3.168 4.338 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.250 3.284 4.786 1.00 0.00 H new ATOM 338 N LEU A 28 7.343 2.707 1.486 1.00 0.00 N ATOM 339 CA LEU A 28 8.339 3.570 0.808 1.00 0.00 C ATOM 340 C LEU A 28 8.870 4.662 1.777 1.00 0.00 C ATOM 341 O LEU A 28 10.066 4.921 1.878 1.00 0.00 O ATOM 342 CB LEU A 28 7.711 4.181 -0.468 1.00 0.00 C ATOM 343 CG LEU A 28 7.788 3.265 -1.712 1.00 0.00 C ATOM 344 CD1 LEU A 28 7.314 1.831 -1.431 1.00 0.00 C ATOM 345 CD2 LEU A 28 6.973 3.883 -2.863 1.00 0.00 C ATOM 0 H LEU A 28 6.385 3.043 1.386 1.00 0.00 H new ATOM 0 HA LEU A 28 9.197 2.969 0.508 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.666 4.417 -0.268 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.213 5.122 -0.692 1.00 0.00 H new ATOM 0 HG LEU A 28 8.838 3.194 -1.996 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.392 1.237 -2.342 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.937 1.387 -0.654 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.276 1.850 -1.097 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.030 3.235 -3.738 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.932 3.989 -2.556 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.379 4.864 -3.111 1.00 0.00 H new ATOM 357 N ASN A 29 7.955 5.289 2.522 1.00 0.00 N ATOM 358 CA ASN A 29 8.177 6.115 3.722 1.00 0.00 C ATOM 359 C ASN A 29 6.989 5.904 4.706 1.00 0.00 C ATOM 360 O ASN A 29 5.915 5.521 4.241 1.00 0.00 O ATOM 361 CB ASN A 29 8.333 7.582 3.276 1.00 0.00 C ATOM 362 CG ASN A 29 7.028 8.127 2.707 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.077 8.373 3.433 1.00 0.00 O ATOM 364 ND2 ASN A 29 6.929 8.302 1.407 1.00 0.00 N ATOM 0 H ASN A 29 6.964 5.231 2.288 1.00 0.00 H new ATOM 0 HA ASN A 29 9.087 5.829 4.250 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.646 8.191 4.124 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.119 7.655 2.524 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.057 8.644 1.003 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.724 8.096 0.803 1.00 0.00 H new ATOM 371 N PRO A 30 7.115 6.127 6.030 1.00 0.00 N ATOM 372 CA PRO A 30 6.081 5.776 7.019 1.00 0.00 C ATOM 373 C PRO A 30 4.613 6.093 6.639 1.00 0.00 C ATOM 374 O PRO A 30 3.731 5.252 6.803 1.00 0.00 O ATOM 375 CB PRO A 30 6.526 6.421 8.346 1.00 0.00 C ATOM 376 CG PRO A 30 7.696 7.335 7.969 1.00 0.00 C ATOM 377 CD PRO A 30 8.275 6.674 6.717 1.00 0.00 C ATOM 0 HA PRO A 30 6.027 4.690 7.089 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.714 6.987 8.802 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.833 5.665 9.069 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.362 8.353 7.768 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.433 7.394 8.769 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.802 7.396 6.094 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.990 5.893 6.974 1.00 0.00 H new ATOM 385 N TYR A 31 4.335 7.281 6.095 1.00 0.00 N ATOM 386 CA TYR A 31 2.976 7.701 5.689 1.00 0.00 C ATOM 387 C TYR A 31 2.529 7.231 4.279 1.00 0.00 C ATOM 388 O TYR A 31 1.453 7.596 3.809 1.00 0.00 O ATOM 389 CB TYR A 31 2.856 9.222 5.882 1.00 0.00 C ATOM 390 CG TYR A 31 3.093 9.656 7.321 1.00 0.00 C ATOM 391 CD1 TYR A 31 2.044 9.567 8.265 1.00 0.00 C ATOM 392 CD2 TYR A 31 4.402 9.962 7.759 1.00 0.00 C ATOM 393 CE1 TYR A 31 2.291 9.841 9.626 1.00 0.00 C ATOM 394 CE2 TYR A 31 4.648 10.225 9.124 1.00 0.00 C ATOM 395 CZ TYR A 31 3.585 10.190 10.047 1.00 0.00 C ATOM 396 OH TYR A 31 3.814 10.492 11.351 1.00 0.00 O ATOM 0 H TYR A 31 5.047 7.990 5.919 1.00 0.00 H new ATOM 0 HA TYR A 31 2.269 7.186 6.340 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.574 9.723 5.233 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.863 9.546 5.569 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.051 9.289 7.943 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.215 9.995 7.048 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.486 9.783 10.344 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.649 10.452 9.460 1.00 0.00 H new ATOM 0 HH TYR A 31 4.761 10.710 11.475 1.00 0.00 H new ATOM 406 N TYR A 32 3.318 6.379 3.619 1.00 0.00 N ATOM 407 CA TYR A 32 3.067 5.841 2.279 1.00 0.00 C ATOM 408 C TYR A 32 3.499 4.358 2.166 1.00 0.00 C ATOM 409 O TYR A 32 4.612 4.019 1.755 1.00 0.00 O ATOM 410 CB TYR A 32 3.707 6.773 1.233 1.00 0.00 C ATOM 411 CG TYR A 32 3.346 6.546 -0.236 1.00 0.00 C ATOM 412 CD1 TYR A 32 2.456 5.520 -0.645 1.00 0.00 C ATOM 413 CD2 TYR A 32 3.857 7.435 -1.211 1.00 0.00 C ATOM 414 CE1 TYR A 32 2.200 5.298 -2.015 1.00 0.00 C ATOM 415 CE2 TYR A 32 3.560 7.238 -2.578 1.00 0.00 C ATOM 416 CZ TYR A 32 2.804 6.122 -2.983 1.00 0.00 C ATOM 417 OH TYR A 32 2.663 5.843 -4.308 1.00 0.00 O ATOM 0 H TYR A 32 4.188 6.030 4.022 1.00 0.00 H new ATOM 0 HA TYR A 32 1.996 5.823 2.078 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.440 7.798 1.489 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.790 6.692 1.329 1.00 0.00 H new ATOM 0 HD1 TYR A 32 1.971 4.904 0.098 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.476 8.267 -0.909 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.542 4.498 -2.320 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.914 7.945 -3.314 1.00 0.00 H new ATOM 0 HH TYR A 32 3.144 6.514 -4.837 1.00 0.00 H new ATOM 427 N SER A 33 2.550 3.474 2.507 1.00 0.00 N ATOM 428 CA SER A 33 2.591 2.028 2.256 1.00 0.00 C ATOM 429 C SER A 33 2.031 1.660 0.866 1.00 0.00 C ATOM 430 O SER A 33 0.839 1.839 0.583 1.00 0.00 O ATOM 431 CB SER A 33 1.855 1.271 3.364 1.00 0.00 C ATOM 432 OG SER A 33 2.108 -0.114 3.219 1.00 0.00 O ATOM 0 H SER A 33 1.696 3.761 2.986 1.00 0.00 H new ATOM 0 HA SER A 33 3.638 1.726 2.263 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.190 1.615 4.342 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.784 1.467 3.307 1.00 0.00 H new ATOM 0 HG SER A 33 1.258 -0.597 3.151 1.00 0.00 H new ATOM 438 N GLN A 34 2.915 1.183 -0.005 1.00 0.00 N ATOM 439 CA GLN A 34 2.706 0.801 -1.405 1.00 0.00 C ATOM 440 C GLN A 34 2.362 -0.715 -1.518 1.00 0.00 C ATOM 441 O GLN A 34 2.322 -1.430 -0.515 1.00 0.00 O ATOM 442 CB GLN A 34 3.994 1.255 -2.130 1.00 0.00 C ATOM 443 CG GLN A 34 3.890 1.657 -3.612 1.00 0.00 C ATOM 444 CD GLN A 34 3.867 0.502 -4.606 1.00 0.00 C ATOM 445 OE1 GLN A 34 4.553 -0.488 -4.450 1.00 0.00 O ATOM 446 NE2 GLN A 34 3.075 0.593 -5.653 1.00 0.00 N ATOM 0 H GLN A 34 3.886 1.040 0.273 1.00 0.00 H new ATOM 0 HA GLN A 34 1.846 1.278 -1.876 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.403 2.104 -1.582 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.721 0.447 -2.054 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.984 2.248 -3.747 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.732 2.305 -3.854 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.498 1.424 -5.785 1.00 0.00 H new ATOM 0 HE22 GLN A 34 3.038 -0.167 -6.332 1.00 0.00 H new ATOM 455 N CYS A 35 2.028 -1.208 -2.712 1.00 0.00 N ATOM 456 CA CYS A 35 1.562 -2.587 -2.928 1.00 0.00 C ATOM 457 C CYS A 35 2.660 -3.536 -3.470 1.00 0.00 C ATOM 458 O CYS A 35 2.923 -3.544 -4.671 1.00 0.00 O ATOM 459 CB CYS A 35 0.355 -2.520 -3.869 1.00 0.00 C ATOM 460 SG CYS A 35 -0.510 -4.100 -4.030 1.00 0.00 S ATOM 0 H CYS A 35 2.073 -0.657 -3.569 1.00 0.00 H new ATOM 0 HA CYS A 35 1.283 -3.020 -1.967 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.342 -1.767 -3.502 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.688 -2.193 -4.854 1.00 0.00 H new ATOM 465 N LEU A 36 3.264 -4.355 -2.605 1.00 0.00 N ATOM 466 CA LEU A 36 4.230 -5.396 -2.978 1.00 0.00 C ATOM 467 C LEU A 36 3.763 -6.800 -2.504 1.00 0.00 C ATOM 468 O LEU A 36 2.569 -7.144 -2.605 1.00 0.00 O ATOM 469 CB LEU A 36 5.623 -4.981 -2.440 1.00 0.00 C ATOM 470 CG LEU A 36 6.182 -3.672 -3.057 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.924 -2.426 -2.188 1.00 0.00 C ATOM 472 CD2 LEU A 36 7.699 -3.796 -3.276 1.00 0.00 C ATOM 473 OXT LEU A 36 4.625 -7.569 -2.012 1.00 0.00 O ATOM 0 H LEU A 36 3.092 -4.313 -1.601 1.00 0.00 H new ATOM 0 HA LEU A 36 4.301 -5.483 -4.062 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.561 -4.861 -1.358 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.329 -5.789 -2.631 1.00 0.00 H new ATOM 0 HG LEU A 36 5.653 -3.539 -4.001 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.341 -1.547 -2.679 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.851 -2.292 -2.054 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.397 -2.557 -1.215 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.081 -2.872 -3.709 1.00 0.00 H new ATOM 0 HD22 LEU A 36 8.191 -3.979 -2.321 1.00 0.00 H new ATOM 0 HD23 LEU A 36 7.902 -4.625 -3.953 1.00 0.00 H new TER 485 LEU A 36