USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 282 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 1 GLY N :NH3+ -172:sc= 0.667 (180deg=0.524) USER MOD Single : A 5 GLN : amide:sc= -0.135 X(o=-0.14,f=-0.14) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0.4) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 21 THR OG1 : rot -74:sc= 1.15 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot -107:sc= 1.67 USER MOD Single : A 36 SER OG : rot -77:sc= 1.18 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -53:sc= -0.226 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 1.17 K(o=1.2,f=0) USER MOD Single : A 48 TYR OH : rot -122:sc= 0.7 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.380 -6.682 -3.269 1.00 0.00 N ATOM 2 CA GLY A 1 -7.612 -7.047 -1.870 1.00 0.00 C ATOM 3 C GLY A 1 -7.830 -5.803 -1.037 1.00 0.00 C ATOM 4 O GLY A 1 -8.279 -4.779 -1.554 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.367 -7.542 -3.854 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.142 -6.053 -3.595 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.467 -6.192 -3.353 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.481 -7.700 -1.796 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.759 -7.606 -1.486 1.00 0.00 H new ATOM 10 N GLU A 2 -7.571 -5.886 0.265 1.00 0.00 N ATOM 11 CA GLU A 2 -7.895 -4.804 1.194 1.00 0.00 C ATOM 12 C GLU A 2 -7.212 -3.483 0.831 1.00 0.00 C ATOM 13 O GLU A 2 -7.804 -2.425 1.042 1.00 0.00 O ATOM 14 CB GLU A 2 -7.646 -5.199 2.654 1.00 0.00 C ATOM 15 CG GLU A 2 -6.241 -5.748 2.888 1.00 0.00 C ATOM 16 CD GLU A 2 -6.119 -6.462 4.233 1.00 0.00 C ATOM 17 OE1 GLU A 2 -6.194 -5.799 5.288 1.00 0.00 O ATOM 18 OE2 GLU A 2 -5.867 -7.689 4.248 1.00 0.00 O ATOM 0 H GLU A 2 -7.135 -6.697 0.704 1.00 0.00 H new ATOM 0 HA GLU A 2 -8.966 -4.630 1.091 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -7.802 -4.329 3.292 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.378 -5.949 2.952 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -5.985 -6.440 2.086 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -5.521 -4.931 2.846 1.00 0.00 H new ATOM 25 N CYS A 3 -6.009 -3.515 0.247 1.00 0.00 N ATOM 26 CA CYS A 3 -5.344 -2.274 -0.130 1.00 0.00 C ATOM 27 C CYS A 3 -6.038 -1.658 -1.354 1.00 0.00 C ATOM 28 O CYS A 3 -6.345 -0.466 -1.355 1.00 0.00 O ATOM 29 CB CYS A 3 -3.844 -2.499 -0.338 1.00 0.00 C ATOM 30 SG CYS A 3 -2.982 -1.011 -0.913 1.00 0.00 S ATOM 0 H CYS A 3 -5.491 -4.367 0.031 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.430 -1.553 0.683 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.398 -2.832 0.599 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.699 -3.300 -1.063 1.00 0.00 H new ATOM 35 N GLU A 4 -6.375 -2.472 -2.360 1.00 0.00 N ATOM 36 CA GLU A 4 -7.168 -2.025 -3.509 1.00 0.00 C ATOM 37 C GLU A 4 -8.551 -1.518 -3.077 1.00 0.00 C ATOM 38 O GLU A 4 -9.113 -0.630 -3.717 1.00 0.00 O ATOM 39 CB GLU A 4 -7.383 -3.166 -4.514 1.00 0.00 C ATOM 40 CG GLU A 4 -6.111 -3.784 -5.083 1.00 0.00 C ATOM 41 CD GLU A 4 -6.454 -4.956 -6.003 1.00 0.00 C ATOM 42 OE1 GLU A 4 -7.189 -4.767 -6.996 1.00 0.00 O ATOM 43 OE2 GLU A 4 -6.033 -6.101 -5.715 1.00 0.00 O ATOM 0 H GLU A 4 -6.107 -3.455 -2.400 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.604 -1.215 -3.972 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.962 -3.951 -4.028 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.986 -2.790 -5.341 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.549 -3.031 -5.636 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.470 -4.127 -4.270 1.00 0.00 H new ATOM 50 N GLN A 5 -9.128 -2.088 -2.013 1.00 0.00 N ATOM 51 CA GLN A 5 -10.412 -1.650 -1.485 1.00 0.00 C ATOM 52 C GLN A 5 -10.257 -0.308 -0.770 1.00 0.00 C ATOM 53 O GLN A 5 -11.148 0.528 -0.866 1.00 0.00 O ATOM 54 CB GLN A 5 -11.021 -2.732 -0.579 1.00 0.00 C ATOM 55 CG GLN A 5 -12.403 -2.359 -0.017 1.00 0.00 C ATOM 56 CD GLN A 5 -13.427 -1.978 -1.090 1.00 0.00 C ATOM 57 OE1 GLN A 5 -13.853 -0.831 -1.214 1.00 0.00 O ATOM 58 NE2 GLN A 5 -13.871 -2.927 -1.894 1.00 0.00 N ATOM 0 H GLN A 5 -8.713 -2.865 -1.499 1.00 0.00 H new ATOM 0 HA GLN A 5 -11.109 -1.499 -2.309 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -11.106 -3.661 -1.143 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.341 -2.924 0.251 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.790 -3.200 0.558 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.290 -1.525 0.676 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -13.523 -3.881 -1.798 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -14.562 -2.706 -2.611 1.00 0.00 H new ATOM 67 N CYS A 6 -9.126 -0.073 -0.105 1.00 0.00 N ATOM 68 CA CYS A 6 -8.807 1.224 0.466 1.00 0.00 C ATOM 69 C CYS A 6 -8.713 2.276 -0.644 1.00 0.00 C ATOM 70 O CYS A 6 -9.269 3.363 -0.515 1.00 0.00 O ATOM 71 CB CYS A 6 -7.524 1.103 1.295 1.00 0.00 C ATOM 72 SG CYS A 6 -7.399 2.310 2.639 1.00 0.00 S ATOM 0 H CYS A 6 -8.408 -0.781 0.050 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.598 1.556 1.138 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.469 0.099 1.716 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.665 1.220 0.635 1.00 0.00 H new ATOM 77 N PHE A 7 -8.086 1.946 -1.778 1.00 0.00 N ATOM 78 CA PHE A 7 -8.098 2.796 -2.967 1.00 0.00 C ATOM 79 C PHE A 7 -9.525 3.002 -3.506 1.00 0.00 C ATOM 80 O PHE A 7 -9.870 4.124 -3.883 1.00 0.00 O ATOM 81 CB PHE A 7 -7.150 2.226 -4.031 1.00 0.00 C ATOM 82 CG PHE A 7 -5.841 2.992 -4.155 1.00 0.00 C ATOM 83 CD1 PHE A 7 -5.764 4.133 -4.978 1.00 0.00 C ATOM 84 CD2 PHE A 7 -4.709 2.598 -3.420 1.00 0.00 C ATOM 85 CE1 PHE A 7 -4.578 4.889 -5.060 1.00 0.00 C ATOM 86 CE2 PHE A 7 -3.523 3.349 -3.517 1.00 0.00 C ATOM 87 CZ PHE A 7 -3.447 4.498 -4.321 1.00 0.00 C ATOM 0 H PHE A 7 -7.557 1.082 -1.895 1.00 0.00 H new ATOM 0 HA PHE A 7 -7.734 3.785 -2.689 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.931 1.186 -3.790 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.656 2.230 -4.996 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.627 4.432 -5.554 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.749 1.725 -2.785 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.537 5.766 -5.689 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.652 3.035 -2.961 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.534 5.073 -4.371 1.00 0.00 H new ATOM 97 N SER A 8 -10.377 1.972 -3.514 1.00 0.00 N ATOM 98 CA SER A 8 -11.809 2.093 -3.798 1.00 0.00 C ATOM 99 C SER A 8 -12.584 2.867 -2.713 1.00 0.00 C ATOM 100 O SER A 8 -13.797 3.036 -2.844 1.00 0.00 O ATOM 101 CB SER A 8 -12.426 0.705 -3.998 1.00 0.00 C ATOM 102 OG SER A 8 -12.132 0.158 -5.275 1.00 0.00 O ATOM 0 H SER A 8 -10.085 1.014 -3.320 1.00 0.00 H new ATOM 0 HA SER A 8 -11.895 2.675 -4.716 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.057 0.032 -3.224 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.507 0.770 -3.874 1.00 0.00 H new ATOM 0 HG SER A 8 -12.545 -0.727 -5.355 1.00 0.00 H new ATOM 108 N ASP A 9 -11.928 3.360 -1.664 1.00 0.00 N ATOM 109 CA ASP A 9 -12.501 4.256 -0.659 1.00 0.00 C ATOM 110 C ASP A 9 -11.651 5.536 -0.604 1.00 0.00 C ATOM 111 O ASP A 9 -11.419 6.126 0.450 1.00 0.00 O ATOM 112 CB ASP A 9 -12.557 3.508 0.683 1.00 0.00 C ATOM 113 CG ASP A 9 -13.723 3.934 1.576 1.00 0.00 C ATOM 114 OD1 ASP A 9 -14.038 5.135 1.721 1.00 0.00 O ATOM 115 OD2 ASP A 9 -14.324 3.005 2.171 1.00 0.00 O ATOM 0 H ASP A 9 -10.949 3.139 -1.483 1.00 0.00 H new ATOM 0 HA ASP A 9 -13.519 4.555 -0.908 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -12.631 2.438 0.490 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.622 3.671 1.219 1.00 0.00 H new ATOM 120 N GLY A 10 -11.180 5.979 -1.776 1.00 0.00 N ATOM 121 CA GLY A 10 -10.455 7.224 -1.980 1.00 0.00 C ATOM 122 C GLY A 10 -9.012 7.231 -1.467 1.00 0.00 C ATOM 123 O GLY A 10 -8.386 8.294 -1.470 1.00 0.00 O ATOM 0 H GLY A 10 -11.303 5.452 -2.641 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.445 7.449 -3.046 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.002 8.029 -1.489 1.00 0.00 H new ATOM 127 N GLY A 11 -8.494 6.088 -1.022 1.00 0.00 N ATOM 128 CA GLY A 11 -7.168 5.927 -0.451 1.00 0.00 C ATOM 129 C GLY A 11 -6.049 6.381 -1.378 1.00 0.00 C ATOM 130 O GLY A 11 -6.155 6.200 -2.588 1.00 0.00 O ATOM 0 H GLY A 11 -9.015 5.212 -1.053 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.110 6.492 0.479 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.015 4.878 -0.197 1.00 0.00 H new ATOM 134 N ASP A 12 -4.957 6.917 -0.822 1.00 0.00 N ATOM 135 CA ASP A 12 -3.779 7.338 -1.580 1.00 0.00 C ATOM 136 C ASP A 12 -2.545 6.588 -1.071 1.00 0.00 C ATOM 137 O ASP A 12 -2.283 5.472 -1.513 1.00 0.00 O ATOM 138 CB ASP A 12 -3.579 8.863 -1.548 1.00 0.00 C ATOM 139 CG ASP A 12 -3.912 9.589 -0.243 1.00 0.00 C ATOM 140 OD1 ASP A 12 -3.565 9.102 0.861 1.00 0.00 O ATOM 141 OD2 ASP A 12 -4.408 10.738 -0.338 1.00 0.00 O ATOM 0 H ASP A 12 -4.868 7.072 0.182 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.936 7.081 -2.628 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.538 9.071 -1.793 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.187 9.299 -2.341 1.00 0.00 H new ATOM 146 N CYS A 13 -1.801 7.173 -0.130 1.00 0.00 N ATOM 147 CA CYS A 13 -0.570 6.659 0.457 1.00 0.00 C ATOM 148 C CYS A 13 -0.588 6.937 1.949 1.00 0.00 C ATOM 149 O CYS A 13 -0.394 6.029 2.760 1.00 0.00 O ATOM 150 CB CYS A 13 0.661 7.312 -0.181 1.00 0.00 C ATOM 151 SG CYS A 13 1.042 6.674 -1.819 1.00 0.00 S ATOM 0 H CYS A 13 -2.063 8.076 0.265 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.511 5.586 0.274 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.499 8.388 -0.247 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.522 7.159 0.469 1.00 0.00 H new ATOM 156 N THR A 14 -0.831 8.192 2.320 1.00 0.00 N ATOM 157 CA THR A 14 -1.107 8.574 3.688 1.00 0.00 C ATOM 158 C THR A 14 -2.354 7.814 4.166 1.00 0.00 C ATOM 159 O THR A 14 -2.260 7.019 5.106 1.00 0.00 O ATOM 160 CB THR A 14 -1.185 10.111 3.728 1.00 0.00 C ATOM 161 OG1 THR A 14 0.082 10.633 3.364 1.00 0.00 O ATOM 162 CG2 THR A 14 -1.558 10.705 5.081 1.00 0.00 C ATOM 0 H THR A 14 -0.840 8.975 1.666 1.00 0.00 H new ATOM 0 HA THR A 14 -0.326 8.295 4.396 1.00 0.00 H new ATOM 0 HB THR A 14 -1.983 10.385 3.038 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.050 11.612 3.383 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.587 11.792 5.006 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.538 10.336 5.382 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.816 10.412 5.824 1.00 0.00 H new ATOM 170 N THR A 15 -3.506 7.957 3.503 1.00 0.00 N ATOM 171 CA THR A 15 -4.774 7.656 4.166 1.00 0.00 C ATOM 172 C THR A 15 -5.203 6.175 4.001 1.00 0.00 C ATOM 173 O THR A 15 -6.391 5.854 4.051 1.00 0.00 O ATOM 174 CB THR A 15 -5.765 8.714 3.628 1.00 0.00 C ATOM 175 OG1 THR A 15 -6.710 9.065 4.614 1.00 0.00 O ATOM 176 CG2 THR A 15 -6.435 8.350 2.301 1.00 0.00 C ATOM 0 H THR A 15 -3.586 8.270 2.536 1.00 0.00 H new ATOM 0 HA THR A 15 -4.714 7.734 5.252 1.00 0.00 H new ATOM 0 HB THR A 15 -5.158 9.589 3.394 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.326 9.736 4.253 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.112 9.151 2.003 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.673 8.215 1.534 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.998 7.424 2.420 1.00 0.00 H new ATOM 184 N CYS A 16 -4.228 5.253 3.996 1.00 0.00 N ATOM 185 CA CYS A 16 -4.334 3.785 3.925 1.00 0.00 C ATOM 186 C CYS A 16 -3.082 3.105 4.504 1.00 0.00 C ATOM 187 O CYS A 16 -3.006 1.875 4.496 1.00 0.00 O ATOM 188 CB CYS A 16 -4.540 3.359 2.465 1.00 0.00 C ATOM 189 SG CYS A 16 -6.199 3.737 1.856 1.00 0.00 S ATOM 0 H CYS A 16 -3.251 5.543 4.046 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.189 3.471 4.524 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.804 3.861 1.837 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.359 2.288 2.374 1.00 0.00 H new ATOM 194 N PHE A 17 -2.102 3.859 5.025 1.00 0.00 N ATOM 195 CA PHE A 17 -1.036 3.263 5.826 1.00 0.00 C ATOM 196 C PHE A 17 -1.444 3.177 7.296 1.00 0.00 C ATOM 197 O PHE A 17 -1.008 2.264 7.997 1.00 0.00 O ATOM 198 CB PHE A 17 0.260 4.078 5.685 1.00 0.00 C ATOM 199 CG PHE A 17 1.452 3.471 6.411 1.00 0.00 C ATOM 200 CD1 PHE A 17 1.777 2.119 6.204 1.00 0.00 C ATOM 201 CD2 PHE A 17 2.232 4.233 7.303 1.00 0.00 C ATOM 202 CE1 PHE A 17 2.854 1.518 6.875 1.00 0.00 C ATOM 203 CE2 PHE A 17 3.344 3.648 7.937 1.00 0.00 C ATOM 204 CZ PHE A 17 3.656 2.295 7.720 1.00 0.00 C ATOM 0 H PHE A 17 -2.030 4.869 4.905 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.860 2.253 5.457 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.503 4.176 4.627 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.088 5.084 6.067 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.187 1.532 5.516 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.977 5.264 7.500 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.062 0.467 6.741 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.961 4.242 8.594 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.514 1.854 8.205 1.00 0.00 H new ATOM 214 N ASN A 18 -2.255 4.129 7.779 1.00 0.00 N ATOM 215 CA ASN A 18 -2.667 4.335 9.176 1.00 0.00 C ATOM 216 C ASN A 18 -1.497 4.459 10.166 1.00 0.00 C ATOM 217 O ASN A 18 -1.731 4.628 11.358 1.00 0.00 O ATOM 218 CB ASN A 18 -3.671 3.248 9.592 1.00 0.00 C ATOM 219 CG ASN A 18 -4.809 3.730 10.483 1.00 0.00 C ATOM 220 OD1 ASN A 18 -4.624 4.208 11.598 1.00 0.00 O ATOM 221 ND2 ASN A 18 -6.036 3.579 10.023 1.00 0.00 N ATOM 0 H ASN A 18 -2.670 4.825 7.160 1.00 0.00 H new ATOM 0 HA ASN A 18 -3.159 5.307 9.221 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.097 2.804 8.692 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.132 2.457 10.113 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.833 3.860 10.594 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.188 3.182 9.096 1.00 0.00 H new ATOM 228 N ASN A 19 -0.243 4.419 9.699 1.00 0.00 N ATOM 229 CA ASN A 19 0.973 4.276 10.498 1.00 0.00 C ATOM 230 C ASN A 19 1.217 2.814 10.862 1.00 0.00 C ATOM 231 O ASN A 19 1.002 2.387 11.996 1.00 0.00 O ATOM 232 CB ASN A 19 1.078 5.283 11.643 1.00 0.00 C ATOM 233 CG ASN A 19 2.514 5.592 12.002 1.00 0.00 C ATOM 234 OD1 ASN A 19 3.222 6.211 11.213 1.00 0.00 O ATOM 235 ND2 ASN A 19 2.947 5.270 13.202 1.00 0.00 N ATOM 0 H ASN A 19 -0.043 4.489 8.701 1.00 0.00 H new ATOM 0 HA ASN A 19 1.823 4.559 9.877 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.569 6.205 11.362 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.563 4.889 12.519 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.888 5.535 13.493 1.00 0.00 H new ATOM 0 HD22 ASN A 19 2.342 4.755 13.842 1.00 0.00 H new ATOM 242 N GLY A 20 1.438 1.988 9.835 1.00 0.00 N ATOM 243 CA GLY A 20 1.812 0.585 9.975 1.00 0.00 C ATOM 244 C GLY A 20 0.641 -0.306 10.372 1.00 0.00 C ATOM 245 O GLY A 20 0.835 -1.473 10.716 1.00 0.00 O ATOM 0 H GLY A 20 1.359 2.287 8.863 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.229 0.230 9.032 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.599 0.497 10.724 1.00 0.00 H new ATOM 249 N THR A 21 -0.580 0.219 10.301 1.00 0.00 N ATOM 250 CA THR A 21 -1.772 -0.349 10.920 1.00 0.00 C ATOM 251 C THR A 21 -2.986 -0.312 9.976 1.00 0.00 C ATOM 252 O THR A 21 -4.061 -0.789 10.333 1.00 0.00 O ATOM 253 CB THR A 21 -2.001 0.372 12.268 1.00 0.00 C ATOM 254 OG1 THR A 21 -1.690 1.753 12.217 1.00 0.00 O ATOM 255 CG2 THR A 21 -1.102 -0.202 13.360 1.00 0.00 C ATOM 0 H THR A 21 -0.772 1.082 9.793 1.00 0.00 H new ATOM 0 HA THR A 21 -1.627 -1.411 11.120 1.00 0.00 H new ATOM 0 HB THR A 21 -3.060 0.225 12.481 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.717 1.869 12.205 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.285 0.325 14.296 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.320 -1.262 13.491 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.058 -0.079 13.073 1.00 0.00 H new ATOM 263 N GLY A 22 -2.832 0.231 8.764 1.00 0.00 N ATOM 264 CA GLY A 22 -3.846 0.257 7.718 1.00 0.00 C ATOM 265 C GLY A 22 -3.736 -0.973 6.818 1.00 0.00 C ATOM 266 O GLY A 22 -2.880 -1.829 7.060 1.00 0.00 O ATOM 0 H GLY A 22 -1.962 0.681 8.479 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.838 0.295 8.169 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.733 1.161 7.120 1.00 0.00 H new ATOM 270 N PRO A 23 -4.576 -1.066 5.774 1.00 0.00 N ATOM 271 CA PRO A 23 -4.615 -2.246 4.920 1.00 0.00 C ATOM 272 C PRO A 23 -3.366 -2.359 4.041 1.00 0.00 C ATOM 273 O PRO A 23 -2.902 -3.470 3.778 1.00 0.00 O ATOM 274 CB PRO A 23 -5.885 -2.096 4.082 1.00 0.00 C ATOM 275 CG PRO A 23 -6.121 -0.588 4.021 1.00 0.00 C ATOM 276 CD PRO A 23 -5.511 -0.043 5.310 1.00 0.00 C ATOM 0 HA PRO A 23 -4.628 -3.163 5.509 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.756 -2.519 3.086 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.728 -2.612 4.541 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.647 -0.149 3.143 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.184 -0.357 3.958 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.999 0.902 5.131 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.282 0.149 6.056 1.00 0.00 H new ATOM 284 N CYS A 24 -2.790 -1.236 3.593 1.00 0.00 N ATOM 285 CA CYS A 24 -1.531 -1.220 2.864 1.00 0.00 C ATOM 286 C CYS A 24 -0.437 -0.877 3.874 1.00 0.00 C ATOM 287 O CYS A 24 0.030 0.256 3.913 1.00 0.00 O ATOM 288 CB CYS A 24 -1.604 -0.252 1.665 1.00 0.00 C ATOM 289 SG CYS A 24 -1.213 -1.024 0.081 1.00 0.00 S ATOM 0 H CYS A 24 -3.194 -0.310 3.731 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.304 -2.189 2.420 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.606 0.173 1.614 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.915 0.575 1.835 1.00 0.00 H new ATOM 294 N ALA A 25 -0.058 -1.833 4.731 1.00 0.00 N ATOM 295 CA ALA A 25 0.907 -1.597 5.804 1.00 0.00 C ATOM 296 C ALA A 25 2.128 -2.498 5.720 1.00 0.00 C ATOM 297 O ALA A 25 3.254 -1.998 5.787 1.00 0.00 O ATOM 298 CB ALA A 25 0.244 -1.703 7.171 1.00 0.00 C ATOM 0 H ALA A 25 -0.413 -2.789 4.698 1.00 0.00 H new ATOM 0 HA ALA A 25 1.268 -0.577 5.670 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.985 -1.523 7.950 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.551 -0.961 7.248 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.177 -2.701 7.295 1.00 0.00 H new ATOM 304 N ASN A 26 1.952 -3.814 5.568 1.00 0.00 N ATOM 305 CA ASN A 26 3.123 -4.681 5.402 1.00 0.00 C ATOM 306 C ASN A 26 3.799 -4.391 4.059 1.00 0.00 C ATOM 307 O ASN A 26 5.014 -4.533 3.946 1.00 0.00 O ATOM 308 CB ASN A 26 2.782 -6.174 5.513 1.00 0.00 C ATOM 309 CG ASN A 26 2.343 -6.578 6.911 1.00 0.00 C ATOM 310 OD1 ASN A 26 3.177 -6.861 7.765 1.00 0.00 O ATOM 311 ND2 ASN A 26 1.050 -6.626 7.169 1.00 0.00 N ATOM 0 H ASN A 26 1.049 -4.288 5.556 1.00 0.00 H new ATOM 0 HA ASN A 26 3.808 -4.454 6.219 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.989 -6.414 4.805 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.653 -6.763 5.227 1.00 0.00 H new ATOM 0 HD21 ASN A 26 0.725 -6.903 8.095 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.376 -6.386 6.442 1.00 0.00 H new ATOM 318 N CYS A 27 3.028 -3.885 3.083 1.00 0.00 N ATOM 319 CA CYS A 27 3.511 -3.350 1.817 1.00 0.00 C ATOM 320 C CYS A 27 4.533 -2.214 1.981 1.00 0.00 C ATOM 321 O CYS A 27 5.035 -1.772 0.960 1.00 0.00 O ATOM 322 CB CYS A 27 2.339 -3.010 0.879 1.00 0.00 C ATOM 323 SG CYS A 27 1.341 -4.505 0.623 1.00 0.00 S ATOM 0 H CYS A 27 2.012 -3.839 3.166 1.00 0.00 H new ATOM 0 HA CYS A 27 4.081 -4.140 1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.728 -2.218 1.311 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.714 -2.639 -0.075 1.00 0.00 H new ATOM 328 N LEU A 28 4.874 -1.720 3.182 1.00 0.00 N ATOM 329 CA LEU A 28 5.890 -0.697 3.383 1.00 0.00 C ATOM 330 C LEU A 28 7.190 -1.265 3.929 1.00 0.00 C ATOM 331 O LEU A 28 8.237 -1.086 3.308 1.00 0.00 O ATOM 332 CB LEU A 28 5.339 0.337 4.365 1.00 0.00 C ATOM 333 CG LEU A 28 4.277 1.249 3.756 1.00 0.00 C ATOM 334 CD1 LEU A 28 4.888 2.184 2.726 1.00 0.00 C ATOM 335 CD2 LEU A 28 3.089 0.556 3.095 1.00 0.00 C ATOM 0 H LEU A 28 4.439 -2.032 4.050 1.00 0.00 H new ATOM 0 HA LEU A 28 6.118 -0.249 2.416 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.913 -0.181 5.224 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.162 0.948 4.737 1.00 0.00 H new ATOM 0 HG LEU A 28 3.888 1.781 4.624 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.110 2.823 2.308 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.648 2.803 3.202 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.344 1.598 1.928 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.404 1.306 2.700 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.443 -0.076 2.281 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.570 -0.058 3.831 1.00 0.00 H new ATOM 347 N ALA A 29 7.145 -1.845 5.130 1.00 0.00 N ATOM 348 CA ALA A 29 8.336 -2.279 5.843 1.00 0.00 C ATOM 349 C ALA A 29 8.914 -3.503 5.137 1.00 0.00 C ATOM 350 O ALA A 29 9.916 -3.406 4.424 1.00 0.00 O ATOM 351 CB ALA A 29 8.000 -2.541 7.314 1.00 0.00 C ATOM 0 H ALA A 29 6.276 -2.025 5.633 1.00 0.00 H new ATOM 0 HA ALA A 29 9.098 -1.500 5.834 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.898 -2.866 7.840 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.623 -1.625 7.770 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.239 -3.319 7.381 1.00 0.00 H new ATOM 357 N GLY A 30 8.266 -4.655 5.284 1.00 0.00 N ATOM 358 CA GLY A 30 8.667 -5.863 4.598 1.00 0.00 C ATOM 359 C GLY A 30 8.047 -5.864 3.215 1.00 0.00 C ATOM 360 O GLY A 30 7.147 -6.669 2.962 1.00 0.00 O ATOM 0 H GLY A 30 7.449 -4.770 5.884 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.753 -5.914 4.525 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.344 -6.741 5.158 1.00 0.00 H new ATOM 364 N TYR A 31 8.511 -4.988 2.314 1.00 0.00 N ATOM 365 CA TYR A 31 7.973 -4.968 0.961 1.00 0.00 C ATOM 366 C TYR A 31 8.996 -5.246 -0.149 1.00 0.00 C ATOM 367 O TYR A 31 8.804 -4.759 -1.264 1.00 0.00 O ATOM 368 CB TYR A 31 7.394 -3.547 0.796 1.00 0.00 C ATOM 369 CG TYR A 31 8.305 -2.472 0.216 1.00 0.00 C ATOM 370 CD1 TYR A 31 9.687 -2.452 0.475 1.00 0.00 C ATOM 371 CD2 TYR A 31 7.751 -1.524 -0.655 1.00 0.00 C ATOM 372 CE1 TYR A 31 10.498 -1.493 -0.154 1.00 0.00 C ATOM 373 CE2 TYR A 31 8.545 -0.565 -1.302 1.00 0.00 C ATOM 374 CZ TYR A 31 9.937 -0.558 -1.051 1.00 0.00 C ATOM 375 OH TYR A 31 10.749 0.327 -1.688 1.00 0.00 O ATOM 0 H TYR A 31 9.242 -4.301 2.498 1.00 0.00 H new ATOM 0 HA TYR A 31 7.243 -5.770 0.852 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.511 -3.617 0.160 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.056 -3.207 1.775 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.123 -3.170 1.154 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.686 -1.532 -0.833 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.558 -1.471 0.050 1.00 0.00 H new ATOM 0 HE2 TYR A 31 8.103 0.153 -1.977 1.00 0.00 H new ATOM 0 HH TYR A 31 10.627 1.219 -1.302 1.00 0.00 H new ATOM 385 N PRO A 32 9.829 -6.291 -0.054 1.00 0.00 N ATOM 386 CA PRO A 32 10.801 -6.528 -1.106 1.00 0.00 C ATOM 387 C PRO A 32 10.068 -7.149 -2.293 1.00 0.00 C ATOM 388 O PRO A 32 10.225 -6.724 -3.434 1.00 0.00 O ATOM 389 CB PRO A 32 11.853 -7.461 -0.502 1.00 0.00 C ATOM 390 CG PRO A 32 11.088 -8.188 0.604 1.00 0.00 C ATOM 391 CD PRO A 32 10.087 -7.141 1.086 1.00 0.00 C ATOM 0 HA PRO A 32 11.291 -5.624 -1.468 1.00 0.00 H new ATOM 0 HB2 PRO A 32 12.246 -8.157 -1.243 1.00 0.00 H new ATOM 0 HB3 PRO A 32 12.702 -6.905 -0.105 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.587 -9.080 0.227 1.00 0.00 H new ATOM 0 HG3 PRO A 32 11.751 -8.510 1.407 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.169 -7.611 1.440 1.00 0.00 H new ATOM 0 HD3 PRO A 32 10.492 -6.566 1.919 1.00 0.00 H new ATOM 399 N ALA A 33 9.189 -8.102 -1.988 1.00 0.00 N ATOM 400 CA ALA A 33 8.240 -8.669 -2.924 1.00 0.00 C ATOM 401 C ALA A 33 6.981 -7.809 -3.034 1.00 0.00 C ATOM 402 O ALA A 33 6.193 -7.995 -3.962 1.00 0.00 O ATOM 403 CB ALA A 33 7.857 -10.054 -2.404 1.00 0.00 C ATOM 0 H ALA A 33 9.121 -8.507 -1.055 1.00 0.00 H new ATOM 0 HA ALA A 33 8.694 -8.721 -3.914 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.141 -10.513 -3.086 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.749 -10.678 -2.340 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.408 -9.960 -1.415 1.00 0.00 H new ATOM 409 N GLY A 34 6.745 -6.894 -2.091 1.00 0.00 N ATOM 410 CA GLY A 34 5.453 -6.242 -1.961 1.00 0.00 C ATOM 411 C GLY A 34 5.161 -5.311 -3.114 1.00 0.00 C ATOM 412 O GLY A 34 3.990 -5.172 -3.428 1.00 0.00 O ATOM 0 H GLY A 34 7.439 -6.591 -1.407 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.671 -6.999 -1.901 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.425 -5.680 -1.027 1.00 0.00 H new ATOM 416 N CYS A 35 6.168 -4.750 -3.786 1.00 0.00 N ATOM 417 CA CYS A 35 6.020 -3.993 -5.023 1.00 0.00 C ATOM 418 C CYS A 35 5.557 -4.816 -6.222 1.00 0.00 C ATOM 419 O CYS A 35 5.098 -4.223 -7.197 1.00 0.00 O ATOM 420 CB CYS A 35 7.374 -3.406 -5.368 1.00 0.00 C ATOM 421 SG CYS A 35 7.919 -2.190 -4.141 1.00 0.00 S ATOM 0 H CYS A 35 7.136 -4.814 -3.472 1.00 0.00 H new ATOM 0 HA CYS A 35 5.249 -3.245 -4.839 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.110 -4.207 -5.436 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.325 -2.934 -6.349 1.00 0.00 H new ATOM 426 N SER A 36 5.681 -6.150 -6.191 1.00 0.00 N ATOM 427 CA SER A 36 5.216 -6.987 -7.275 1.00 0.00 C ATOM 428 C SER A 36 3.729 -7.345 -7.125 1.00 0.00 C ATOM 429 O SER A 36 3.080 -7.773 -8.075 1.00 0.00 O ATOM 430 CB SER A 36 6.098 -8.232 -7.317 1.00 0.00 C ATOM 431 OG SER A 36 5.863 -9.160 -6.268 1.00 0.00 O ATOM 0 H SER A 36 6.104 -6.663 -5.417 1.00 0.00 H new ATOM 0 HA SER A 36 5.295 -6.446 -8.218 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.946 -8.737 -8.271 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.143 -7.922 -7.283 1.00 0.00 H new ATOM 0 HG SER A 36 6.271 -8.829 -5.441 1.00 0.00 H new ATOM 437 N ASN A 37 3.200 -7.203 -5.908 1.00 0.00 N ATOM 438 CA ASN A 37 1.873 -7.650 -5.498 1.00 0.00 C ATOM 439 C ASN A 37 0.851 -6.641 -6.015 1.00 0.00 C ATOM 440 O ASN A 37 0.776 -5.564 -5.430 1.00 0.00 O ATOM 441 CB ASN A 37 1.820 -7.735 -3.946 1.00 0.00 C ATOM 442 CG ASN A 37 1.714 -9.172 -3.474 1.00 0.00 C ATOM 443 OD1 ASN A 37 2.598 -9.978 -3.742 1.00 0.00 O ATOM 444 ND2 ASN A 37 0.686 -9.532 -2.722 1.00 0.00 N ATOM 0 H ASN A 37 3.711 -6.752 -5.149 1.00 0.00 H new ATOM 0 HA ASN A 37 1.651 -8.636 -5.906 1.00 0.00 H new ATOM 0 HB2 ASN A 37 2.715 -7.277 -3.524 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.967 -7.166 -3.578 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.626 -10.485 -2.362 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.046 -8.857 -2.502 1.00 0.00 H new ATOM 451 N SER A 38 0.059 -6.931 -7.057 1.00 0.00 N ATOM 452 CA SER A 38 -0.842 -5.932 -7.651 1.00 0.00 C ATOM 453 C SER A 38 -1.845 -5.365 -6.628 1.00 0.00 C ATOM 454 O SER A 38 -2.315 -4.240 -6.795 1.00 0.00 O ATOM 455 CB SER A 38 -1.564 -6.481 -8.883 1.00 0.00 C ATOM 456 OG SER A 38 -2.196 -5.432 -9.601 1.00 0.00 O ATOM 0 H SER A 38 0.024 -7.847 -7.505 1.00 0.00 H new ATOM 0 HA SER A 38 -0.212 -5.104 -7.975 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.852 -6.994 -9.530 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.306 -7.218 -8.578 1.00 0.00 H new ATOM 0 HG SER A 38 -2.651 -5.801 -10.386 1.00 0.00 H new ATOM 462 N ASP A 39 -2.125 -6.090 -5.538 1.00 0.00 N ATOM 463 CA ASP A 39 -2.926 -5.610 -4.408 1.00 0.00 C ATOM 464 C ASP A 39 -2.362 -4.317 -3.802 1.00 0.00 C ATOM 465 O ASP A 39 -3.110 -3.438 -3.387 1.00 0.00 O ATOM 466 CB ASP A 39 -3.005 -6.716 -3.349 1.00 0.00 C ATOM 467 CG ASP A 39 -3.821 -6.343 -2.101 1.00 0.00 C ATOM 468 OD1 ASP A 39 -4.968 -5.860 -2.242 1.00 0.00 O ATOM 469 OD2 ASP A 39 -3.385 -6.711 -0.981 1.00 0.00 O ATOM 0 H ASP A 39 -1.793 -7.047 -5.416 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.925 -5.371 -4.772 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.443 -7.605 -3.802 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -1.993 -6.980 -3.041 1.00 0.00 H new ATOM 474 N CYS A 40 -1.040 -4.160 -3.842 1.00 0.00 N ATOM 475 CA CYS A 40 -0.265 -3.068 -3.269 1.00 0.00 C ATOM 476 C CYS A 40 0.430 -2.222 -4.340 1.00 0.00 C ATOM 477 O CYS A 40 1.105 -1.265 -3.985 1.00 0.00 O ATOM 478 CB CYS A 40 0.736 -3.670 -2.262 1.00 0.00 C ATOM 479 SG CYS A 40 -0.112 -4.056 -0.710 1.00 0.00 S ATOM 0 H CYS A 40 -0.443 -4.842 -4.309 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.934 -2.379 -2.754 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.184 -4.573 -2.676 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.548 -2.967 -2.078 1.00 0.00 H new ATOM 484 N THR A 41 0.297 -2.546 -5.625 1.00 0.00 N ATOM 485 CA THR A 41 1.096 -1.939 -6.682 1.00 0.00 C ATOM 486 C THR A 41 0.701 -0.495 -6.908 1.00 0.00 C ATOM 487 O THR A 41 1.585 0.349 -6.925 1.00 0.00 O ATOM 488 CB THR A 41 0.958 -2.820 -7.927 1.00 0.00 C ATOM 489 OG1 THR A 41 1.845 -3.915 -7.808 1.00 0.00 O ATOM 490 CG2 THR A 41 1.273 -2.201 -9.280 1.00 0.00 C ATOM 0 H THR A 41 -0.371 -3.240 -5.961 1.00 0.00 H new ATOM 0 HA THR A 41 2.149 -1.894 -6.404 1.00 0.00 H new ATOM 0 HB THR A 41 -0.105 -3.059 -7.936 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.749 -3.585 -7.620 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.130 -2.946 -10.063 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.608 -1.356 -9.457 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.307 -1.857 -9.291 1.00 0.00 H new ATOM 498 N ALA A 42 -0.584 -0.169 -7.059 1.00 0.00 N ATOM 499 CA ALA A 42 -0.934 1.219 -7.338 1.00 0.00 C ATOM 500 C ALA A 42 -0.591 2.109 -6.142 1.00 0.00 C ATOM 501 O ALA A 42 -0.203 3.262 -6.331 1.00 0.00 O ATOM 502 CB ALA A 42 -2.402 1.341 -7.713 1.00 0.00 C ATOM 0 H ALA A 42 -1.368 -0.818 -6.996 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.346 1.559 -8.190 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.640 2.385 -7.917 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.601 0.743 -8.602 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.019 0.982 -6.889 1.00 0.00 H new ATOM 508 N PHE A 43 -0.678 1.558 -4.927 1.00 0.00 N ATOM 509 CA PHE A 43 -0.142 2.173 -3.728 1.00 0.00 C ATOM 510 C PHE A 43 1.367 2.384 -3.921 1.00 0.00 C ATOM 511 O PHE A 43 1.800 3.519 -4.080 1.00 0.00 O ATOM 512 CB PHE A 43 -0.537 1.339 -2.492 1.00 0.00 C ATOM 513 CG PHE A 43 -0.092 1.896 -1.156 1.00 0.00 C ATOM 514 CD1 PHE A 43 1.217 1.642 -0.729 1.00 0.00 C ATOM 515 CD2 PHE A 43 -0.965 2.610 -0.315 1.00 0.00 C ATOM 516 CE1 PHE A 43 1.688 2.151 0.486 1.00 0.00 C ATOM 517 CE2 PHE A 43 -0.511 3.085 0.929 1.00 0.00 C ATOM 518 CZ PHE A 43 0.824 2.873 1.318 1.00 0.00 C ATOM 0 H PHE A 43 -1.131 0.660 -4.756 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.568 3.160 -3.548 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.622 1.234 -2.478 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.122 0.337 -2.604 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.872 1.045 -1.346 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -1.983 2.793 -0.624 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.714 1.988 0.781 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.187 3.612 1.585 1.00 0.00 H new ATOM 0 HZ PHE A 43 1.182 3.267 2.258 1.00 0.00 H new ATOM 528 N LEU A 44 2.196 1.336 -3.933 1.00 0.00 N ATOM 529 CA LEU A 44 3.651 1.491 -3.922 1.00 0.00 C ATOM 530 C LEU A 44 4.231 2.232 -5.133 1.00 0.00 C ATOM 531 O LEU A 44 5.214 2.957 -4.971 1.00 0.00 O ATOM 532 CB LEU A 44 4.338 0.132 -3.714 1.00 0.00 C ATOM 533 CG LEU A 44 3.898 -0.576 -2.418 1.00 0.00 C ATOM 534 CD1 LEU A 44 4.461 -1.995 -2.420 1.00 0.00 C ATOM 535 CD2 LEU A 44 4.285 0.190 -1.151 1.00 0.00 C ATOM 0 H LEU A 44 1.880 0.366 -3.950 1.00 0.00 H new ATOM 0 HA LEU A 44 3.868 2.141 -3.074 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.120 -0.513 -4.565 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.418 0.277 -3.693 1.00 0.00 H new ATOM 0 HG LEU A 44 2.809 -0.613 -2.401 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.157 -2.508 -1.508 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.079 -2.537 -3.285 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.549 -1.955 -2.468 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.946 -0.362 -0.274 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.368 0.304 -1.112 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.816 1.174 -1.163 1.00 0.00 H new ATOM 547 N SER A 45 3.611 2.125 -6.302 1.00 0.00 N ATOM 548 CA SER A 45 3.878 2.922 -7.500 1.00 0.00 C ATOM 549 C SER A 45 3.870 4.417 -7.160 1.00 0.00 C ATOM 550 O SER A 45 4.760 5.174 -7.554 1.00 0.00 O ATOM 551 CB SER A 45 2.794 2.620 -8.552 1.00 0.00 C ATOM 552 OG SER A 45 3.117 3.179 -9.808 1.00 0.00 O ATOM 0 H SER A 45 2.867 1.443 -6.451 1.00 0.00 H new ATOM 0 HA SER A 45 4.861 2.664 -7.894 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.675 1.541 -8.653 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.837 3.016 -8.213 1.00 0.00 H new ATOM 0 HG SER A 45 2.409 2.967 -10.452 1.00 0.00 H new ATOM 558 N GLN A 46 2.864 4.850 -6.409 1.00 0.00 N ATOM 559 CA GLN A 46 2.749 6.201 -5.896 1.00 0.00 C ATOM 560 C GLN A 46 3.770 6.366 -4.762 1.00 0.00 C ATOM 561 O GLN A 46 4.779 7.060 -4.930 1.00 0.00 O ATOM 562 CB GLN A 46 1.254 6.446 -5.571 1.00 0.00 C ATOM 563 CG GLN A 46 0.564 6.774 -6.908 1.00 0.00 C ATOM 564 CD GLN A 46 -0.956 6.802 -6.857 1.00 0.00 C ATOM 565 OE1 GLN A 46 -1.576 7.835 -7.108 1.00 0.00 O ATOM 566 NE2 GLN A 46 -1.597 5.665 -6.685 1.00 0.00 N ATOM 0 H GLN A 46 2.086 4.250 -6.135 1.00 0.00 H new ATOM 0 HA GLN A 46 3.010 6.991 -6.601 1.00 0.00 H new ATOM 0 HB2 GLN A 46 0.808 5.565 -5.110 1.00 0.00 H new ATOM 0 HB3 GLN A 46 1.140 7.268 -4.864 1.00 0.00 H new ATOM 0 HG2 GLN A 46 0.919 7.745 -7.254 1.00 0.00 H new ATOM 0 HG3 GLN A 46 0.874 6.038 -7.650 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -1.077 4.813 -6.477 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -2.614 5.636 -6.760 1.00 0.00 H new ATOM 575 N CYS A 47 3.572 5.682 -3.636 1.00 0.00 N ATOM 576 CA CYS A 47 4.240 6.002 -2.377 1.00 0.00 C ATOM 577 C CYS A 47 5.758 5.824 -2.443 1.00 0.00 C ATOM 578 O CYS A 47 6.481 6.638 -1.874 1.00 0.00 O ATOM 579 CB CYS A 47 3.640 5.194 -1.216 1.00 0.00 C ATOM 580 SG CYS A 47 1.861 4.874 -1.356 1.00 0.00 S ATOM 0 H CYS A 47 2.939 4.885 -3.572 1.00 0.00 H new ATOM 0 HA CYS A 47 4.062 7.062 -2.193 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.163 4.240 -1.147 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.827 5.728 -0.285 1.00 0.00 H new ATOM 585 N TYR A 48 6.260 4.799 -3.136 1.00 0.00 N ATOM 586 CA TYR A 48 7.691 4.616 -3.380 1.00 0.00 C ATOM 587 C TYR A 48 8.103 5.182 -4.731 1.00 0.00 C ATOM 588 O TYR A 48 9.159 5.802 -4.828 1.00 0.00 O ATOM 589 CB TYR A 48 8.112 3.162 -3.275 1.00 0.00 C ATOM 590 CG TYR A 48 8.210 2.771 -1.827 1.00 0.00 C ATOM 591 CD1 TYR A 48 9.403 2.966 -1.105 1.00 0.00 C ATOM 592 CD2 TYR A 48 7.083 2.235 -1.197 1.00 0.00 C ATOM 593 CE1 TYR A 48 9.492 2.529 0.227 1.00 0.00 C ATOM 594 CE2 TYR A 48 7.197 1.736 0.104 1.00 0.00 C ATOM 595 CZ TYR A 48 8.402 1.864 0.825 1.00 0.00 C ATOM 596 OH TYR A 48 8.508 1.363 2.083 1.00 0.00 O ATOM 0 H TYR A 48 5.679 4.068 -3.546 1.00 0.00 H new ATOM 0 HA TYR A 48 8.208 5.170 -2.596 1.00 0.00 H new ATOM 0 HB2 TYR A 48 7.390 2.526 -3.786 1.00 0.00 H new ATOM 0 HB3 TYR A 48 9.073 3.014 -3.768 1.00 0.00 H new ATOM 0 HD1 TYR A 48 10.247 3.450 -1.574 1.00 0.00 H new ATOM 0 HD2 TYR A 48 6.133 2.207 -1.710 1.00 0.00 H new ATOM 0 HE1 TYR A 48 10.395 2.702 0.793 1.00 0.00 H new ATOM 0 HE2 TYR A 48 6.351 1.246 0.563 1.00 0.00 H new ATOM 0 HH TYR A 48 8.321 0.401 2.069 1.00 0.00 H new ATOM 606 N GLY A 49 7.297 4.956 -5.769 1.00 0.00 N ATOM 607 CA GLY A 49 7.749 4.935 -7.157 1.00 0.00 C ATOM 608 C GLY A 49 7.661 3.518 -7.736 1.00 0.00 C ATOM 609 O GLY A 49 7.721 3.352 -8.954 1.00 0.00 O ATOM 0 H GLY A 49 6.298 4.780 -5.666 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.140 5.615 -7.753 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.777 5.293 -7.215 1.00 0.00 H new ATOM 613 N GLY A 50 7.474 2.504 -6.884 1.00 0.00 N ATOM 614 CA GLY A 50 7.602 1.087 -7.191 1.00 0.00 C ATOM 615 C GLY A 50 9.059 0.628 -7.071 1.00 0.00 C ATOM 616 O GLY A 50 9.963 1.278 -7.601 1.00 0.00 O ATOM 0 H GLY A 50 7.215 2.666 -5.911 1.00 0.00 H new ATOM 0 HA2 GLY A 50 6.977 0.506 -6.512 1.00 0.00 H new ATOM 0 HA3 GLY A 50 7.239 0.896 -8.201 1.00 0.00 H new ATOM 620 N CYS A 51 9.299 -0.475 -6.350 1.00 0.00 N ATOM 621 CA CYS A 51 10.572 -1.194 -6.381 1.00 0.00 C ATOM 622 C CYS A 51 10.879 -1.611 -7.811 1.00 0.00 C ATOM 623 O CYS A 51 12.039 -1.446 -8.236 1.00 0.00 O ATOM 624 CB CYS A 51 10.570 -2.491 -5.562 1.00 0.00 C ATOM 625 SG CYS A 51 9.895 -2.550 -3.888 1.00 0.00 S ATOM 626 OXT CYS A 51 9.976 -2.194 -8.457 1.00 0.00 O ATOM 0 H CYS A 51 8.609 -0.893 -5.726 1.00 0.00 H new ATOM 0 HA CYS A 51 11.305 -0.507 -5.959 1.00 0.00 H new ATOM 0 HB2 CYS A 51 10.029 -3.234 -6.148 1.00 0.00 H new ATOM 0 HB3 CYS A 51 11.605 -2.827 -5.498 1.00 0.00 H new TER 631 CYS A 51