USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 340 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 25 LYS NZ :NH3+ -139:sc= 2.25 (180deg=-1.21!) USER MOD Set 1.2: A 32 SER OG : rot 22:sc= 1.11 USER MOD Single : A 1 LYS N :NH3+ 132:sc= 0.0546 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.0351 X(o=-0.035,f=-0.035) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.00151 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 164:sc= 1.11 (180deg=0.896) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -56:sc= 0.383 USER MOD Single : A 19 SER OG : rot 180:sc= -0.347 USER MOD Single : A 23 HIS : no HE2:sc= -0.135 X(o=-0.14,f=-0.57) USER MOD Single : A 26 ASN : amide:sc= -0.182 K(o=-0.18,f=-0.71) USER MOD Single : A 27 LYS NZ :NH3+ -168:sc= 1.31 (180deg=1.19) USER MOD Single : A 29 HIS : no HD1:sc= -0.0668 X(o=-0.067,f=0.0038) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= 0.647 K(o=0.65,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.072 10.623 3.749 1.00 0.00 N ATOM 2 CA LYS A 1 10.842 11.197 3.228 1.00 0.00 C ATOM 3 C LYS A 1 10.023 10.093 2.619 1.00 0.00 C ATOM 4 O LYS A 1 10.570 9.196 1.983 1.00 0.00 O ATOM 5 CB LYS A 1 11.157 12.233 2.154 1.00 0.00 C ATOM 6 CG LYS A 1 9.936 12.962 1.599 1.00 0.00 C ATOM 7 CD LYS A 1 10.300 13.838 0.411 1.00 0.00 C ATOM 8 CE LYS A 1 11.298 14.914 0.783 1.00 0.00 C ATOM 9 NZ LYS A 1 11.749 15.675 -0.390 1.00 0.00 N ATOM 0 H1 LYS A 1 12.882 11.193 3.433 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.038 10.615 4.788 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.176 9.649 3.399 1.00 0.00 H new ATOM 0 HA LYS A 1 10.295 11.681 4.037 1.00 0.00 H new ATOM 0 HB2 LYS A 1 11.846 12.969 2.568 1.00 0.00 H new ATOM 0 HB3 LYS A 1 11.674 11.739 1.331 1.00 0.00 H new ATOM 0 HG2 LYS A 1 9.183 12.234 1.298 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.491 13.576 2.382 1.00 0.00 H new ATOM 0 HD2 LYS A 1 10.715 13.217 -0.383 1.00 0.00 H new ATOM 0 HD3 LYS A 1 9.398 14.303 0.013 1.00 0.00 H new ATOM 0 HE2 LYS A 1 10.846 15.594 1.505 1.00 0.00 H new ATOM 0 HE3 LYS A 1 12.159 14.457 1.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.431 16.401 -0.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 12.204 15.031 -1.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 10.932 16.133 -0.842 1.00 0.00 H new ATOM 25 N THR A 2 8.747 10.130 2.819 1.00 0.00 N ATOM 26 CA THR A 2 7.879 9.161 2.249 1.00 0.00 C ATOM 27 C THR A 2 6.892 9.803 1.303 1.00 0.00 C ATOM 28 O THR A 2 6.400 10.913 1.554 1.00 0.00 O ATOM 29 CB THR A 2 7.140 8.388 3.349 1.00 0.00 C ATOM 30 OG1 THR A 2 6.700 9.305 4.377 1.00 0.00 O ATOM 31 CG2 THR A 2 8.039 7.330 3.946 1.00 0.00 C ATOM 0 H THR A 2 8.278 10.837 3.385 1.00 0.00 H new ATOM 0 HA THR A 2 8.488 8.460 1.678 1.00 0.00 H new ATOM 0 HB THR A 2 6.271 7.896 2.912 1.00 0.00 H new ATOM 0 HG1 THR A 2 6.227 8.809 5.077 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.499 6.791 4.725 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.346 6.632 3.167 1.00 0.00 H new ATOM 0 HG23 THR A 2 8.921 7.803 4.377 1.00 0.00 H new ATOM 39 N CYS A 3 6.649 9.167 0.210 1.00 0.00 N ATOM 40 CA CYS A 3 5.635 9.617 -0.690 1.00 0.00 C ATOM 41 C CYS A 3 4.689 8.471 -0.894 1.00 0.00 C ATOM 42 O CYS A 3 5.081 7.295 -0.722 1.00 0.00 O ATOM 43 CB CYS A 3 6.194 10.184 -2.024 1.00 0.00 C ATOM 44 SG CYS A 3 6.946 8.998 -3.183 1.00 0.00 S ATOM 0 H CYS A 3 7.142 8.325 -0.088 1.00 0.00 H new ATOM 0 HA CYS A 3 5.112 10.468 -0.255 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.381 10.693 -2.542 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.941 10.940 -1.783 1.00 0.00 H new ATOM 49 N GLU A 4 3.471 8.768 -1.196 1.00 0.00 N ATOM 50 CA GLU A 4 2.470 7.762 -1.266 1.00 0.00 C ATOM 51 C GLU A 4 1.781 7.828 -2.615 1.00 0.00 C ATOM 52 O GLU A 4 1.527 8.922 -3.128 1.00 0.00 O ATOM 53 CB GLU A 4 1.511 8.011 -0.127 1.00 0.00 C ATOM 54 CG GLU A 4 0.569 6.896 0.181 1.00 0.00 C ATOM 55 CD GLU A 4 -0.229 7.211 1.402 1.00 0.00 C ATOM 56 OE1 GLU A 4 -1.400 7.569 1.289 1.00 0.00 O ATOM 57 OE2 GLU A 4 0.339 7.176 2.513 1.00 0.00 O ATOM 0 H GLU A 4 3.143 9.712 -1.400 1.00 0.00 H new ATOM 0 HA GLU A 4 2.891 6.761 -1.172 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.090 8.231 0.770 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.927 8.903 -0.356 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.098 6.731 -0.665 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.127 5.972 0.332 1.00 0.00 H new ATOM 64 N ASN A 5 1.526 6.683 -3.195 1.00 0.00 N ATOM 65 CA ASN A 5 0.920 6.593 -4.516 1.00 0.00 C ATOM 66 C ASN A 5 0.027 5.363 -4.562 1.00 0.00 C ATOM 67 O ASN A 5 0.246 4.418 -3.801 1.00 0.00 O ATOM 68 CB ASN A 5 2.032 6.523 -5.591 1.00 0.00 C ATOM 69 CG ASN A 5 1.520 6.459 -7.026 1.00 0.00 C ATOM 70 OD1 ASN A 5 1.318 5.380 -7.582 1.00 0.00 O ATOM 71 ND2 ASN A 5 1.314 7.602 -7.634 1.00 0.00 N ATOM 0 H ASN A 5 1.730 5.779 -2.770 1.00 0.00 H new ATOM 0 HA ASN A 5 0.311 7.474 -4.719 1.00 0.00 H new ATOM 0 HB2 ASN A 5 2.676 7.396 -5.487 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.650 5.646 -5.400 1.00 0.00 H new ATOM 0 HD21 ASN A 5 0.976 7.614 -8.596 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.491 8.479 -7.145 1.00 0.00 H new ATOM 78 N LEU A 6 -0.991 5.395 -5.403 1.00 0.00 N ATOM 79 CA LEU A 6 -1.942 4.292 -5.545 1.00 0.00 C ATOM 80 C LEU A 6 -1.319 2.969 -5.977 1.00 0.00 C ATOM 81 O LEU A 6 -0.301 2.925 -6.688 1.00 0.00 O ATOM 82 CB LEU A 6 -3.076 4.663 -6.508 1.00 0.00 C ATOM 83 CG LEU A 6 -4.229 5.458 -5.914 1.00 0.00 C ATOM 84 CD1 LEU A 6 -5.165 5.938 -6.995 1.00 0.00 C ATOM 85 CD2 LEU A 6 -5.003 4.582 -4.964 1.00 0.00 C ATOM 0 H LEU A 6 -1.188 6.189 -6.013 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.335 4.134 -4.541 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.652 5.238 -7.331 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.478 3.744 -6.935 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.816 6.321 -5.391 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.981 6.504 -6.545 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.621 6.577 -7.690 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.571 5.081 -7.532 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.830 5.150 -4.537 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.395 3.719 -5.502 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.345 4.242 -4.164 1.00 0.00 H new ATOM 97 N ALA A 7 -1.931 1.904 -5.512 1.00 0.00 N ATOM 98 CA ALA A 7 -1.587 0.561 -5.900 1.00 0.00 C ATOM 99 C ALA A 7 -2.436 0.182 -7.114 1.00 0.00 C ATOM 100 O ALA A 7 -3.677 0.170 -7.038 1.00 0.00 O ATOM 101 CB ALA A 7 -1.843 -0.391 -4.741 1.00 0.00 C ATOM 0 H ALA A 7 -2.697 1.951 -4.840 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.531 0.496 -6.160 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.581 -1.406 -5.039 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.234 -0.096 -3.886 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.897 -0.354 -4.466 1.00 0.00 H new ATOM 107 N ASP A 8 -1.778 -0.087 -8.217 1.00 0.00 N ATOM 108 CA ASP A 8 -2.431 -0.380 -9.498 1.00 0.00 C ATOM 109 C ASP A 8 -2.983 -1.800 -9.553 1.00 0.00 C ATOM 110 O ASP A 8 -4.120 -2.026 -9.998 1.00 0.00 O ATOM 111 CB ASP A 8 -1.435 -0.166 -10.650 1.00 0.00 C ATOM 112 CG ASP A 8 -2.001 -0.517 -12.017 1.00 0.00 C ATOM 113 OD1 ASP A 8 -2.603 0.354 -12.675 1.00 0.00 O ATOM 114 OD2 ASP A 8 -1.841 -1.653 -12.470 1.00 0.00 O ATOM 0 H ASP A 8 -0.759 -0.112 -8.264 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.274 0.304 -9.599 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.116 0.876 -10.655 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.546 -0.770 -10.468 1.00 0.00 H new ATOM 119 N THR A 9 -2.195 -2.735 -9.093 1.00 0.00 N ATOM 120 CA THR A 9 -2.525 -4.129 -9.140 1.00 0.00 C ATOM 121 C THR A 9 -3.595 -4.484 -8.102 1.00 0.00 C ATOM 122 O THR A 9 -4.450 -5.358 -8.343 1.00 0.00 O ATOM 123 CB THR A 9 -1.265 -4.939 -8.864 1.00 0.00 C ATOM 124 OG1 THR A 9 -0.196 -4.406 -9.652 1.00 0.00 O ATOM 125 CG2 THR A 9 -1.469 -6.386 -9.233 1.00 0.00 C ATOM 0 H THR A 9 -1.288 -2.542 -8.667 1.00 0.00 H new ATOM 0 HA THR A 9 -2.923 -4.361 -10.128 1.00 0.00 H new ATOM 0 HB THR A 9 -1.030 -4.878 -7.801 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.622 -4.918 -9.482 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.557 -6.946 -9.028 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.289 -6.799 -8.645 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.710 -6.461 -10.293 1.00 0.00 H new ATOM 133 N TYR A 10 -3.554 -3.807 -6.964 1.00 0.00 N ATOM 134 CA TYR A 10 -4.499 -4.071 -5.904 1.00 0.00 C ATOM 135 C TYR A 10 -5.886 -3.628 -6.335 1.00 0.00 C ATOM 136 O TYR A 10 -6.138 -2.432 -6.549 1.00 0.00 O ATOM 137 CB TYR A 10 -4.095 -3.371 -4.594 1.00 0.00 C ATOM 138 CG TYR A 10 -4.963 -3.756 -3.404 1.00 0.00 C ATOM 139 CD1 TYR A 10 -6.234 -3.213 -3.228 1.00 0.00 C ATOM 140 CD2 TYR A 10 -4.516 -4.672 -2.467 1.00 0.00 C ATOM 141 CE1 TYR A 10 -7.023 -3.572 -2.171 1.00 0.00 C ATOM 142 CE2 TYR A 10 -5.303 -5.033 -1.396 1.00 0.00 C ATOM 143 CZ TYR A 10 -6.559 -4.481 -1.259 1.00 0.00 C ATOM 144 OH TYR A 10 -7.347 -4.834 -0.210 1.00 0.00 O ATOM 0 H TYR A 10 -2.876 -3.074 -6.757 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.503 -5.144 -5.712 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.056 -3.612 -4.368 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.148 -2.292 -4.737 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.604 -2.493 -3.942 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.535 -5.110 -2.578 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.007 -3.141 -2.056 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.939 -5.743 -0.669 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.876 -5.489 0.347 1.00 0.00 H new ATOM 154 N LYS A 11 -6.756 -4.572 -6.473 1.00 0.00 N ATOM 155 CA LYS A 11 -8.107 -4.323 -6.872 1.00 0.00 C ATOM 156 C LYS A 11 -9.073 -4.689 -5.753 1.00 0.00 C ATOM 157 O LYS A 11 -8.913 -5.726 -5.088 1.00 0.00 O ATOM 158 CB LYS A 11 -8.405 -5.077 -8.167 1.00 0.00 C ATOM 159 CG LYS A 11 -8.044 -6.560 -8.129 1.00 0.00 C ATOM 160 CD LYS A 11 -8.236 -7.218 -9.482 1.00 0.00 C ATOM 161 CE LYS A 11 -7.321 -6.622 -10.553 1.00 0.00 C ATOM 162 NZ LYS A 11 -5.876 -6.821 -10.262 1.00 0.00 N ATOM 0 H LYS A 11 -6.547 -5.557 -6.309 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.242 -3.259 -7.067 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.467 -4.979 -8.394 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.859 -4.603 -8.983 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.007 -6.674 -7.812 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.662 -7.066 -7.387 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.041 -8.287 -9.395 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.275 -7.108 -9.793 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.557 -7.074 -11.517 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.524 -5.555 -10.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.321 -6.649 -11.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.577 -6.157 -9.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.718 -7.797 -9.938 1.00 0.00 H new ATOM 176 N GLY A 12 -10.023 -3.834 -5.520 1.00 0.00 N ATOM 177 CA GLY A 12 -10.992 -4.047 -4.483 1.00 0.00 C ATOM 178 C GLY A 12 -10.835 -3.021 -3.383 1.00 0.00 C ATOM 179 O GLY A 12 -9.843 -2.275 -3.378 1.00 0.00 O ATOM 0 H GLY A 12 -10.150 -2.968 -6.043 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -11.997 -3.988 -4.901 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.876 -5.049 -4.071 1.00 0.00 H new ATOM 183 N PRO A 13 -11.795 -2.909 -2.462 1.00 0.00 N ATOM 184 CA PRO A 13 -11.712 -1.965 -1.365 1.00 0.00 C ATOM 185 C PRO A 13 -10.896 -2.538 -0.209 1.00 0.00 C ATOM 186 O PRO A 13 -10.930 -3.746 0.051 1.00 0.00 O ATOM 187 CB PRO A 13 -13.177 -1.756 -0.935 1.00 0.00 C ATOM 188 CG PRO A 13 -13.994 -2.778 -1.683 1.00 0.00 C ATOM 189 CD PRO A 13 -13.038 -3.691 -2.407 1.00 0.00 C ATOM 0 HA PRO A 13 -11.219 -1.037 -1.656 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -13.287 -1.884 0.142 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -13.510 -0.745 -1.171 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -14.618 -3.347 -0.994 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -14.664 -2.289 -2.390 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -12.898 -4.631 -1.873 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -13.399 -3.942 -3.404 1.00 0.00 H new ATOM 197 N CYS A 14 -10.153 -1.700 0.455 1.00 0.00 N ATOM 198 CA CYS A 14 -9.350 -2.135 1.573 1.00 0.00 C ATOM 199 C CYS A 14 -10.206 -2.460 2.791 1.00 0.00 C ATOM 200 O CYS A 14 -10.849 -1.571 3.387 1.00 0.00 O ATOM 201 CB CYS A 14 -8.270 -1.110 1.945 1.00 0.00 C ATOM 202 SG CYS A 14 -7.379 -1.526 3.499 1.00 0.00 S ATOM 0 H CYS A 14 -10.083 -0.705 0.244 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.850 -3.048 1.250 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.550 -1.038 1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.731 -0.128 2.050 1.00 0.00 H new ATOM 207 N PHE A 15 -10.243 -3.724 3.137 1.00 0.00 N ATOM 208 CA PHE A 15 -10.933 -4.160 4.321 1.00 0.00 C ATOM 209 C PHE A 15 -9.942 -4.171 5.475 1.00 0.00 C ATOM 210 O PHE A 15 -10.043 -3.376 6.404 1.00 0.00 O ATOM 211 CB PHE A 15 -11.549 -5.554 4.129 1.00 0.00 C ATOM 212 CG PHE A 15 -12.512 -5.644 2.979 1.00 0.00 C ATOM 213 CD1 PHE A 15 -13.746 -5.020 3.040 1.00 0.00 C ATOM 214 CD2 PHE A 15 -12.188 -6.365 1.842 1.00 0.00 C ATOM 215 CE1 PHE A 15 -14.634 -5.109 1.991 1.00 0.00 C ATOM 216 CE2 PHE A 15 -13.075 -6.458 0.790 1.00 0.00 C ATOM 217 CZ PHE A 15 -14.300 -5.828 0.863 1.00 0.00 C ATOM 0 H PHE A 15 -9.798 -4.474 2.608 1.00 0.00 H new ATOM 0 HA PHE A 15 -11.753 -3.474 4.534 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.747 -6.276 3.975 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -12.065 -5.841 5.045 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -14.016 -4.456 3.921 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -11.230 -6.860 1.778 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -15.593 -4.615 2.052 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -12.811 -7.024 -0.091 1.00 0.00 H new ATOM 0 HZ PHE A 15 -14.995 -5.898 0.039 1.00 0.00 H new ATOM 227 N THR A 16 -8.975 -5.050 5.396 1.00 0.00 N ATOM 228 CA THR A 16 -7.951 -5.138 6.397 1.00 0.00 C ATOM 229 C THR A 16 -6.688 -4.424 5.883 1.00 0.00 C ATOM 230 O THR A 16 -6.097 -4.845 4.882 1.00 0.00 O ATOM 231 CB THR A 16 -7.625 -6.616 6.679 1.00 0.00 C ATOM 232 OG1 THR A 16 -8.851 -7.348 6.870 1.00 0.00 O ATOM 233 CG2 THR A 16 -6.760 -6.754 7.927 1.00 0.00 C ATOM 0 H THR A 16 -8.879 -5.723 4.635 1.00 0.00 H new ATOM 0 HA THR A 16 -8.296 -4.667 7.317 1.00 0.00 H new ATOM 0 HB THR A 16 -7.075 -7.017 5.827 1.00 0.00 H new ATOM 0 HG1 THR A 16 -8.646 -8.290 7.048 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.543 -7.807 8.105 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.826 -6.211 7.784 1.00 0.00 H new ATOM 0 HG23 THR A 16 -7.291 -6.343 8.785 1.00 0.00 H new ATOM 241 N THR A 17 -6.290 -3.358 6.540 1.00 0.00 N ATOM 242 CA THR A 17 -5.119 -2.584 6.143 1.00 0.00 C ATOM 243 C THR A 17 -3.845 -3.444 6.098 1.00 0.00 C ATOM 244 O THR A 17 -3.008 -3.264 5.220 1.00 0.00 O ATOM 245 CB THR A 17 -4.940 -1.361 7.065 1.00 0.00 C ATOM 246 OG1 THR A 17 -6.128 -0.560 6.977 1.00 0.00 O ATOM 247 CG2 THR A 17 -3.736 -0.514 6.653 1.00 0.00 C ATOM 0 H THR A 17 -6.765 -2.997 7.367 1.00 0.00 H new ATOM 0 HA THR A 17 -5.290 -2.226 5.128 1.00 0.00 H new ATOM 0 HB THR A 17 -4.769 -1.711 8.083 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.292 -0.320 6.041 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.643 0.338 7.326 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.831 -1.119 6.706 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.875 -0.157 5.633 1.00 0.00 H new ATOM 255 N GLY A 18 -3.754 -4.417 6.996 1.00 0.00 N ATOM 256 CA GLY A 18 -2.612 -5.319 7.024 1.00 0.00 C ATOM 257 C GLY A 18 -2.424 -6.081 5.709 1.00 0.00 C ATOM 258 O GLY A 18 -1.297 -6.329 5.283 1.00 0.00 O ATOM 0 H GLY A 18 -4.456 -4.601 7.713 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.709 -4.748 7.240 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.739 -6.033 7.837 1.00 0.00 H new ATOM 262 N SER A 19 -3.525 -6.415 5.055 1.00 0.00 N ATOM 263 CA SER A 19 -3.488 -7.121 3.786 1.00 0.00 C ATOM 264 C SER A 19 -3.002 -6.171 2.674 1.00 0.00 C ATOM 265 O SER A 19 -2.271 -6.566 1.770 1.00 0.00 O ATOM 266 CB SER A 19 -4.889 -7.625 3.469 1.00 0.00 C ATOM 267 OG SER A 19 -5.457 -8.259 4.612 1.00 0.00 O ATOM 0 H SER A 19 -4.466 -6.205 5.388 1.00 0.00 H new ATOM 0 HA SER A 19 -2.799 -7.964 3.847 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.520 -6.793 3.155 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.850 -8.328 2.637 1.00 0.00 H new ATOM 0 HG SER A 19 -6.358 -8.577 4.396 1.00 0.00 H new ATOM 273 N CYS A 20 -3.390 -4.916 2.792 1.00 0.00 N ATOM 274 CA CYS A 20 -3.013 -3.883 1.838 1.00 0.00 C ATOM 275 C CYS A 20 -1.530 -3.550 2.005 1.00 0.00 C ATOM 276 O CYS A 20 -0.784 -3.419 1.028 1.00 0.00 O ATOM 277 CB CYS A 20 -3.886 -2.647 2.062 1.00 0.00 C ATOM 278 SG CYS A 20 -3.495 -1.227 1.017 1.00 0.00 S ATOM 0 H CYS A 20 -3.978 -4.580 3.554 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.170 -4.237 0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.927 -2.923 1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.798 -2.345 3.106 1.00 0.00 H new ATOM 283 N ASP A 21 -1.099 -3.471 3.256 1.00 0.00 N ATOM 284 CA ASP A 21 0.294 -3.229 3.587 1.00 0.00 C ATOM 285 C ASP A 21 1.156 -4.378 3.099 1.00 0.00 C ATOM 286 O ASP A 21 2.253 -4.164 2.587 1.00 0.00 O ATOM 287 CB ASP A 21 0.460 -3.002 5.091 1.00 0.00 C ATOM 288 CG ASP A 21 1.902 -2.900 5.529 1.00 0.00 C ATOM 289 OD1 ASP A 21 2.578 -1.877 5.240 1.00 0.00 O ATOM 290 OD2 ASP A 21 2.377 -3.820 6.216 1.00 0.00 O ATOM 0 H ASP A 21 -1.707 -3.573 4.069 1.00 0.00 H new ATOM 0 HA ASP A 21 0.624 -2.322 3.080 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.063 -2.088 5.372 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.018 -3.821 5.629 1.00 0.00 H new ATOM 295 N ASP A 22 0.619 -5.592 3.200 1.00 0.00 N ATOM 296 CA ASP A 22 1.291 -6.792 2.690 1.00 0.00 C ATOM 297 C ASP A 22 1.523 -6.658 1.197 1.00 0.00 C ATOM 298 O ASP A 22 2.606 -6.960 0.702 1.00 0.00 O ATOM 299 CB ASP A 22 0.454 -8.051 2.951 1.00 0.00 C ATOM 300 CG ASP A 22 1.099 -9.320 2.424 1.00 0.00 C ATOM 301 OD1 ASP A 22 1.733 -10.050 3.209 1.00 0.00 O ATOM 302 OD2 ASP A 22 0.965 -9.634 1.222 1.00 0.00 O ATOM 0 H ASP A 22 -0.286 -5.774 3.633 1.00 0.00 H new ATOM 0 HA ASP A 22 2.243 -6.888 3.212 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.289 -8.154 4.024 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.525 -7.930 2.488 1.00 0.00 H new ATOM 307 N HIS A 23 0.511 -6.170 0.490 1.00 0.00 N ATOM 308 CA HIS A 23 0.595 -5.981 -0.940 1.00 0.00 C ATOM 309 C HIS A 23 1.687 -4.967 -1.263 1.00 0.00 C ATOM 310 O HIS A 23 2.561 -5.223 -2.091 1.00 0.00 O ATOM 311 CB HIS A 23 -0.769 -5.537 -1.519 1.00 0.00 C ATOM 312 CG HIS A 23 -0.798 -5.408 -3.024 1.00 0.00 C ATOM 313 ND1 HIS A 23 -1.205 -6.411 -3.877 1.00 0.00 N ATOM 314 CD2 HIS A 23 -0.454 -4.365 -3.817 1.00 0.00 C ATOM 315 CE1 HIS A 23 -1.094 -5.966 -5.130 1.00 0.00 C ATOM 316 NE2 HIS A 23 -0.642 -4.722 -5.154 1.00 0.00 N ATOM 0 H HIS A 23 -0.384 -5.897 0.896 1.00 0.00 H new ATOM 0 HA HIS A 23 0.854 -6.931 -1.407 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -1.530 -6.255 -1.214 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.041 -4.577 -1.079 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -1.535 -7.335 -3.598 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.092 -3.409 -3.470 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.340 -6.544 -6.008 1.00 0.00 H new ATOM 324 N CYS A 24 1.677 -3.863 -0.571 1.00 0.00 N ATOM 325 CA CYS A 24 2.650 -2.831 -0.810 1.00 0.00 C ATOM 326 C CYS A 24 4.080 -3.269 -0.428 1.00 0.00 C ATOM 327 O CYS A 24 5.020 -2.974 -1.157 1.00 0.00 O ATOM 328 CB CYS A 24 2.256 -1.529 -0.125 1.00 0.00 C ATOM 329 SG CYS A 24 0.628 -0.867 -0.649 1.00 0.00 S ATOM 0 H CYS A 24 1.004 -3.653 0.166 1.00 0.00 H new ATOM 0 HA CYS A 24 2.661 -2.649 -1.885 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.241 -1.689 0.953 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.022 -0.780 -0.325 1.00 0.00 H new ATOM 334 N LYS A 25 4.245 -4.004 0.679 1.00 0.00 N ATOM 335 CA LYS A 25 5.592 -4.449 1.084 1.00 0.00 C ATOM 336 C LYS A 25 6.076 -5.641 0.252 1.00 0.00 C ATOM 337 O LYS A 25 7.146 -5.608 -0.342 1.00 0.00 O ATOM 338 CB LYS A 25 5.681 -4.883 2.560 1.00 0.00 C ATOM 339 CG LYS A 25 5.313 -3.874 3.634 1.00 0.00 C ATOM 340 CD LYS A 25 5.954 -4.314 4.956 1.00 0.00 C ATOM 341 CE LYS A 25 5.390 -3.618 6.193 1.00 0.00 C ATOM 342 NZ LYS A 25 5.289 -2.158 6.052 1.00 0.00 N ATOM 0 H LYS A 25 3.489 -4.298 1.297 1.00 0.00 H new ATOM 0 HA LYS A 25 6.217 -3.571 0.922 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.039 -5.754 2.689 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.703 -5.210 2.749 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.663 -2.880 3.356 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.230 -3.812 3.740 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.824 -5.390 5.068 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.027 -4.126 4.906 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.401 -4.023 6.408 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.023 -3.849 7.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.584 -1.702 6.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.906 -1.841 5.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.305 -1.897 5.840 1.00 0.00 H new ATOM 356 N ASN A 26 5.273 -6.677 0.211 1.00 0.00 N ATOM 357 CA ASN A 26 5.662 -7.963 -0.368 1.00 0.00 C ATOM 358 C ASN A 26 5.500 -8.017 -1.869 1.00 0.00 C ATOM 359 O ASN A 26 6.333 -8.593 -2.570 1.00 0.00 O ATOM 360 CB ASN A 26 4.876 -9.109 0.300 1.00 0.00 C ATOM 361 CG ASN A 26 5.317 -9.371 1.730 1.00 0.00 C ATOM 362 OD1 ASN A 26 6.494 -9.261 2.054 1.00 0.00 O ATOM 363 ND2 ASN A 26 4.393 -9.670 2.608 1.00 0.00 N ATOM 0 H ASN A 26 4.322 -6.662 0.578 1.00 0.00 H new ATOM 0 HA ASN A 26 6.727 -8.084 -0.169 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.813 -8.868 0.291 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.001 -10.019 -0.286 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.646 -9.817 3.585 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.420 -9.756 2.315 1.00 0.00 H new ATOM 370 N LYS A 27 4.449 -7.428 -2.373 1.00 0.00 N ATOM 371 CA LYS A 27 4.177 -7.489 -3.798 1.00 0.00 C ATOM 372 C LYS A 27 4.827 -6.322 -4.539 1.00 0.00 C ATOM 373 O LYS A 27 5.583 -6.522 -5.498 1.00 0.00 O ATOM 374 CB LYS A 27 2.653 -7.554 -4.085 1.00 0.00 C ATOM 375 CG LYS A 27 1.953 -8.912 -3.816 1.00 0.00 C ATOM 376 CD LYS A 27 2.097 -9.415 -2.381 1.00 0.00 C ATOM 377 CE LYS A 27 1.311 -10.700 -2.163 1.00 0.00 C ATOM 378 NZ LYS A 27 1.512 -11.258 -0.805 1.00 0.00 N ATOM 0 H LYS A 27 3.766 -6.901 -1.828 1.00 0.00 H new ATOM 0 HA LYS A 27 4.622 -8.410 -4.174 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.160 -6.791 -3.482 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.491 -7.288 -5.130 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.893 -8.815 -4.051 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.363 -9.660 -4.495 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.150 -9.588 -2.158 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.746 -8.650 -1.688 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.250 -10.506 -2.320 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.613 -11.439 -2.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.129 -12.224 -0.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.528 -11.279 -0.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.020 -10.663 -0.109 1.00 0.00 H new ATOM 392 N GLU A 28 4.591 -5.120 -4.051 1.00 0.00 N ATOM 393 CA GLU A 28 5.103 -3.908 -4.691 1.00 0.00 C ATOM 394 C GLU A 28 6.519 -3.566 -4.252 1.00 0.00 C ATOM 395 O GLU A 28 7.169 -2.695 -4.857 1.00 0.00 O ATOM 396 CB GLU A 28 4.165 -2.738 -4.421 1.00 0.00 C ATOM 397 CG GLU A 28 2.779 -2.929 -5.005 1.00 0.00 C ATOM 398 CD GLU A 28 2.788 -2.979 -6.516 1.00 0.00 C ATOM 399 OE1 GLU A 28 2.356 -1.992 -7.152 1.00 0.00 O ATOM 400 OE2 GLU A 28 3.223 -3.983 -7.094 1.00 0.00 O ATOM 0 H GLU A 28 4.044 -4.949 -3.207 1.00 0.00 H new ATOM 0 HA GLU A 28 5.144 -4.103 -5.763 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.080 -2.591 -3.344 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.603 -1.829 -4.833 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.349 -3.852 -4.617 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.134 -2.114 -4.676 1.00 0.00 H new ATOM 407 N HIS A 29 6.978 -4.233 -3.192 1.00 0.00 N ATOM 408 CA HIS A 29 8.339 -4.063 -2.637 1.00 0.00 C ATOM 409 C HIS A 29 8.586 -2.665 -2.097 1.00 0.00 C ATOM 410 O HIS A 29 9.727 -2.191 -2.039 1.00 0.00 O ATOM 411 CB HIS A 29 9.432 -4.480 -3.636 1.00 0.00 C ATOM 412 CG HIS A 29 9.556 -5.962 -3.813 1.00 0.00 C ATOM 413 ND1 HIS A 29 10.606 -6.703 -3.318 1.00 0.00 N ATOM 414 CD2 HIS A 29 8.750 -6.843 -4.452 1.00 0.00 C ATOM 415 CE1 HIS A 29 10.416 -7.976 -3.656 1.00 0.00 C ATOM 416 NE2 HIS A 29 9.297 -8.121 -4.349 1.00 0.00 N ATOM 0 H HIS A 29 6.416 -4.916 -2.683 1.00 0.00 H new ATOM 0 HA HIS A 29 8.398 -4.742 -1.787 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.220 -4.025 -4.603 1.00 0.00 H new ATOM 0 HB3 HIS A 29 10.389 -4.082 -3.300 1.00 0.00 H new ATOM 0 HD2 HIS A 29 7.830 -6.595 -4.960 1.00 0.00 H new ATOM 0 HE1 HIS A 29 11.086 -8.784 -3.399 1.00 0.00 H new ATOM 0 HE2 HIS A 29 8.915 -8.987 -4.728 1.00 0.00 H new ATOM 424 N LEU A 30 7.543 -2.037 -1.643 1.00 0.00 N ATOM 425 CA LEU A 30 7.637 -0.715 -1.100 1.00 0.00 C ATOM 426 C LEU A 30 7.711 -0.774 0.413 1.00 0.00 C ATOM 427 O LEU A 30 7.750 -1.860 0.999 1.00 0.00 O ATOM 428 CB LEU A 30 6.473 0.158 -1.579 1.00 0.00 C ATOM 429 CG LEU A 30 6.391 0.375 -3.095 1.00 0.00 C ATOM 430 CD1 LEU A 30 5.259 1.313 -3.450 1.00 0.00 C ATOM 431 CD2 LEU A 30 7.713 0.892 -3.649 1.00 0.00 C ATOM 0 H LEU A 30 6.601 -2.428 -1.639 1.00 0.00 H new ATOM 0 HA LEU A 30 8.555 -0.252 -1.462 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.540 -0.295 -1.243 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.548 1.131 -1.094 1.00 0.00 H new ATOM 0 HG LEU A 30 6.187 -0.591 -3.556 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.224 1.449 -4.531 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.315 0.890 -3.107 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.421 2.277 -2.968 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.625 1.036 -4.726 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.960 1.842 -3.175 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.502 0.168 -3.443 1.00 0.00 H new ATOM 443 N ARG A 31 7.712 0.378 1.037 1.00 0.00 N ATOM 444 CA ARG A 31 7.889 0.482 2.468 1.00 0.00 C ATOM 445 C ARG A 31 6.670 -0.025 3.242 1.00 0.00 C ATOM 446 O ARG A 31 6.792 -0.927 4.072 1.00 0.00 O ATOM 447 CB ARG A 31 8.238 1.925 2.851 1.00 0.00 C ATOM 448 CG ARG A 31 8.337 2.187 4.342 1.00 0.00 C ATOM 449 CD ARG A 31 8.752 3.618 4.604 1.00 0.00 C ATOM 450 NE ARG A 31 8.685 3.957 6.017 1.00 0.00 N ATOM 451 CZ ARG A 31 9.333 4.973 6.606 1.00 0.00 C ATOM 452 NH1 ARG A 31 10.297 5.639 5.959 1.00 0.00 N ATOM 453 NH2 ARG A 31 9.047 5.296 7.850 1.00 0.00 N ATOM 0 H ARG A 31 7.590 1.275 0.567 1.00 0.00 H new ATOM 0 HA ARG A 31 8.720 -0.165 2.750 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.189 2.188 2.387 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.483 2.589 2.430 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.376 1.989 4.816 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.060 1.505 4.789 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.769 3.772 4.242 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.107 4.291 4.039 1.00 0.00 H new ATOM 0 HE ARG A 31 8.095 3.373 6.610 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.547 5.376 5.006 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.782 6.410 6.419 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.335 4.774 8.362 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.537 6.068 8.302 1.00 0.00 H new ATOM 467 N SER A 32 5.509 0.517 2.959 1.00 0.00 N ATOM 468 CA SER A 32 4.319 0.159 3.695 1.00 0.00 C ATOM 469 C SER A 32 3.095 0.441 2.829 1.00 0.00 C ATOM 470 O SER A 32 3.229 1.007 1.750 1.00 0.00 O ATOM 471 CB SER A 32 4.280 0.979 5.010 1.00 0.00 C ATOM 472 OG SER A 32 3.264 0.546 5.902 1.00 0.00 O ATOM 0 H SER A 32 5.363 1.208 2.223 1.00 0.00 H new ATOM 0 HA SER A 32 4.323 -0.901 3.947 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.248 0.906 5.507 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.123 2.031 4.772 1.00 0.00 H new ATOM 0 HG SER A 32 3.013 -0.377 5.688 1.00 0.00 H new ATOM 478 N GLY A 33 1.936 0.016 3.269 1.00 0.00 N ATOM 479 CA GLY A 33 0.716 0.290 2.555 1.00 0.00 C ATOM 480 C GLY A 33 -0.329 0.866 3.463 1.00 0.00 C ATOM 481 O GLY A 33 -0.414 0.482 4.645 1.00 0.00 O ATOM 0 H GLY A 33 1.813 -0.525 4.125 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.917 0.986 1.741 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.342 -0.629 2.104 1.00 0.00 H new ATOM 485 N ARG A 34 -1.087 1.804 2.954 1.00 0.00 N ATOM 486 CA ARG A 34 -2.121 2.457 3.707 1.00 0.00 C ATOM 487 C ARG A 34 -3.414 2.488 2.931 1.00 0.00 C ATOM 488 O ARG A 34 -3.426 2.529 1.696 1.00 0.00 O ATOM 489 CB ARG A 34 -1.709 3.888 4.068 1.00 0.00 C ATOM 490 CG ARG A 34 -0.510 3.979 4.991 1.00 0.00 C ATOM 491 CD ARG A 34 -0.789 3.275 6.302 1.00 0.00 C ATOM 492 NE ARG A 34 0.326 3.366 7.234 1.00 0.00 N ATOM 493 CZ ARG A 34 0.904 2.315 7.830 1.00 0.00 C ATOM 494 NH1 ARG A 34 0.645 1.067 7.408 1.00 0.00 N ATOM 495 NH2 ARG A 34 1.786 2.518 8.801 1.00 0.00 N ATOM 0 H ARG A 34 -1.000 2.138 1.994 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.271 1.887 4.624 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.488 4.432 3.150 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.554 4.389 4.540 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.360 3.532 4.510 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.268 5.025 5.179 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.678 3.708 6.761 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.010 2.226 6.107 1.00 0.00 H new ATOM 0 HE ARG A 34 0.692 4.294 7.448 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.005 0.915 6.629 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.089 0.271 7.867 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.019 3.469 9.088 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.231 1.723 9.260 1.00 0.00 H new ATOM 509 N CYS A 35 -4.485 2.475 3.649 1.00 0.00 N ATOM 510 CA CYS A 35 -5.789 2.540 3.079 1.00 0.00 C ATOM 511 C CYS A 35 -6.349 3.897 3.406 1.00 0.00 C ATOM 512 O CYS A 35 -6.463 4.273 4.574 1.00 0.00 O ATOM 513 CB CYS A 35 -6.654 1.438 3.667 1.00 0.00 C ATOM 514 SG CYS A 35 -5.858 -0.204 3.604 1.00 0.00 S ATOM 0 H CYS A 35 -4.480 2.418 4.667 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.761 2.399 1.999 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.889 1.682 4.703 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.600 1.398 3.126 1.00 0.00 H new ATOM 519 N ARG A 36 -6.642 4.647 2.400 1.00 0.00 N ATOM 520 CA ARG A 36 -7.099 5.994 2.590 1.00 0.00 C ATOM 521 C ARG A 36 -8.618 6.084 2.530 1.00 0.00 C ATOM 522 O ARG A 36 -9.290 5.064 2.373 1.00 0.00 O ATOM 523 CB ARG A 36 -6.409 6.926 1.607 1.00 0.00 C ATOM 524 CG ARG A 36 -4.893 6.995 1.787 1.00 0.00 C ATOM 525 CD ARG A 36 -4.511 7.530 3.157 1.00 0.00 C ATOM 526 NE ARG A 36 -3.067 7.487 3.379 1.00 0.00 N ATOM 527 CZ ARG A 36 -2.482 7.435 4.576 1.00 0.00 C ATOM 528 NH1 ARG A 36 -3.215 7.497 5.686 1.00 0.00 N ATOM 529 NH2 ARG A 36 -1.170 7.321 4.663 1.00 0.00 N ATOM 0 H ARG A 36 -6.575 4.353 1.426 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.823 6.320 3.593 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.631 6.598 0.592 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -6.825 7.928 1.716 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.465 6.001 1.653 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.464 7.634 1.015 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.862 8.557 3.256 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.014 6.945 3.927 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.462 7.498 2.558 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.229 7.585 5.623 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.762 7.457 6.599 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.605 7.273 3.815 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.721 7.281 5.578 1.00 0.00 H new ATOM 543 N ASP A 37 -9.145 7.295 2.670 1.00 0.00 N ATOM 544 CA ASP A 37 -10.603 7.573 2.760 1.00 0.00 C ATOM 545 C ASP A 37 -11.384 7.178 1.504 1.00 0.00 C ATOM 546 O ASP A 37 -12.622 7.137 1.514 1.00 0.00 O ATOM 547 CB ASP A 37 -10.866 9.051 3.085 1.00 0.00 C ATOM 548 CG ASP A 37 -10.527 10.003 1.952 1.00 0.00 C ATOM 549 OD1 ASP A 37 -9.348 10.409 1.825 1.00 0.00 O ATOM 550 OD2 ASP A 37 -11.437 10.376 1.182 1.00 0.00 O ATOM 0 H ASP A 37 -8.573 8.138 2.727 1.00 0.00 H new ATOM 0 HA ASP A 37 -10.966 6.945 3.573 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -11.917 9.173 3.346 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -10.285 9.328 3.965 1.00 0.00 H new ATOM 555 N ASP A 38 -10.680 6.914 0.430 1.00 0.00 N ATOM 556 CA ASP A 38 -11.318 6.440 -0.797 1.00 0.00 C ATOM 557 C ASP A 38 -11.379 4.925 -0.808 1.00 0.00 C ATOM 558 O ASP A 38 -11.825 4.321 -1.780 1.00 0.00 O ATOM 559 CB ASP A 38 -10.595 6.945 -2.053 1.00 0.00 C ATOM 560 CG ASP A 38 -10.757 8.426 -2.279 1.00 0.00 C ATOM 561 OD1 ASP A 38 -9.826 9.193 -2.003 1.00 0.00 O ATOM 562 OD2 ASP A 38 -11.831 8.851 -2.736 1.00 0.00 O ATOM 0 H ASP A 38 -9.667 7.016 0.370 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.330 6.844 -0.813 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -9.534 6.711 -1.972 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -10.974 6.408 -2.923 1.00 0.00 H new ATOM 567 N PHE A 39 -10.877 4.321 0.283 1.00 0.00 N ATOM 568 CA PHE A 39 -10.844 2.859 0.513 1.00 0.00 C ATOM 569 C PHE A 39 -9.978 2.118 -0.481 1.00 0.00 C ATOM 570 O PHE A 39 -9.998 0.888 -0.553 1.00 0.00 O ATOM 571 CB PHE A 39 -12.250 2.251 0.625 1.00 0.00 C ATOM 572 CG PHE A 39 -12.961 2.668 1.877 1.00 0.00 C ATOM 573 CD1 PHE A 39 -13.758 3.791 1.897 1.00 0.00 C ATOM 574 CD2 PHE A 39 -12.808 1.943 3.045 1.00 0.00 C ATOM 575 CE1 PHE A 39 -14.391 4.185 3.054 1.00 0.00 C ATOM 576 CE2 PHE A 39 -13.440 2.331 4.205 1.00 0.00 C ATOM 577 CZ PHE A 39 -14.231 3.456 4.210 1.00 0.00 C ATOM 0 H PHE A 39 -10.470 4.849 1.055 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.365 2.726 1.483 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.841 2.550 -0.241 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -12.175 1.164 0.599 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -13.888 4.369 0.994 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -12.185 1.061 3.047 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -15.014 5.067 3.054 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -13.315 1.753 5.109 1.00 0.00 H new ATOM 0 HZ PHE A 39 -14.725 3.766 5.119 1.00 0.00 H new ATOM 587 N ARG A 40 -9.175 2.860 -1.188 1.00 0.00 N ATOM 588 CA ARG A 40 -8.289 2.301 -2.160 1.00 0.00 C ATOM 589 C ARG A 40 -6.898 2.233 -1.522 1.00 0.00 C ATOM 590 O ARG A 40 -6.653 2.917 -0.500 1.00 0.00 O ATOM 591 CB ARG A 40 -8.285 3.189 -3.410 1.00 0.00 C ATOM 592 CG ARG A 40 -7.830 2.495 -4.684 1.00 0.00 C ATOM 593 CD ARG A 40 -8.788 1.374 -5.066 1.00 0.00 C ATOM 594 NE ARG A 40 -10.157 1.881 -5.243 1.00 0.00 N ATOM 595 CZ ARG A 40 -11.274 1.173 -5.046 1.00 0.00 C ATOM 596 NH1 ARG A 40 -11.207 -0.123 -4.794 1.00 0.00 N ATOM 597 NH2 ARG A 40 -12.462 1.763 -5.139 1.00 0.00 N ATOM 0 H ARG A 40 -9.118 3.875 -1.104 1.00 0.00 H new ATOM 0 HA ARG A 40 -8.603 1.302 -2.464 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -9.291 3.579 -3.565 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.636 4.046 -3.228 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.770 3.220 -5.496 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.828 2.090 -4.544 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.450 0.902 -5.989 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.779 0.605 -4.293 1.00 0.00 H new ATOM 0 HE ARG A 40 -10.263 2.851 -5.540 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -10.300 -0.588 -4.749 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -12.062 -0.658 -4.644 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -12.522 2.757 -5.361 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -13.313 1.222 -4.989 1.00 0.00 H new ATOM 611 N CYS A 41 -6.015 1.445 -2.083 1.00 0.00 N ATOM 612 CA CYS A 41 -4.701 1.270 -1.511 1.00 0.00 C ATOM 613 C CYS A 41 -3.683 2.253 -2.014 1.00 0.00 C ATOM 614 O CYS A 41 -3.478 2.417 -3.221 1.00 0.00 O ATOM 615 CB CYS A 41 -4.201 -0.153 -1.654 1.00 0.00 C ATOM 616 SG CYS A 41 -4.904 -1.283 -0.436 1.00 0.00 S ATOM 0 H CYS A 41 -6.182 0.913 -2.937 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.827 1.480 -0.449 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.438 -0.515 -2.654 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -3.115 -0.160 -1.561 1.00 0.00 H new ATOM 621 N TRP A 42 -3.064 2.897 -1.075 1.00 0.00 N ATOM 622 CA TRP A 42 -2.022 3.848 -1.294 1.00 0.00 C ATOM 623 C TRP A 42 -0.754 3.321 -0.637 1.00 0.00 C ATOM 624 O TRP A 42 -0.703 3.134 0.577 1.00 0.00 O ATOM 625 CB TRP A 42 -2.413 5.191 -0.686 1.00 0.00 C ATOM 626 CG TRP A 42 -2.995 6.195 -1.644 1.00 0.00 C ATOM 627 CD1 TRP A 42 -2.300 7.129 -2.347 1.00 0.00 C ATOM 628 CD2 TRP A 42 -4.375 6.395 -1.985 1.00 0.00 C ATOM 629 NE1 TRP A 42 -3.153 7.892 -3.096 1.00 0.00 N ATOM 630 CE2 TRP A 42 -4.426 7.466 -2.896 1.00 0.00 C ATOM 631 CE3 TRP A 42 -5.567 5.778 -1.615 1.00 0.00 C ATOM 632 CZ2 TRP A 42 -5.621 7.931 -3.436 1.00 0.00 C ATOM 633 CZ3 TRP A 42 -6.752 6.239 -2.152 1.00 0.00 C ATOM 634 CH2 TRP A 42 -6.771 7.307 -3.052 1.00 0.00 C ATOM 0 H TRP A 42 -3.283 2.767 -0.087 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.856 3.991 -2.362 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.137 5.012 0.109 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.530 5.629 -0.221 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.227 7.251 -2.318 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.876 8.660 -3.708 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.564 4.952 -0.919 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -5.637 8.756 -4.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -7.681 5.765 -1.871 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -7.716 7.645 -3.452 1.00 0.00 H new ATOM 645 N CYS A 43 0.242 3.065 -1.418 1.00 0.00 N ATOM 646 CA CYS A 43 1.461 2.495 -0.911 1.00 0.00 C ATOM 647 C CYS A 43 2.461 3.581 -0.539 1.00 0.00 C ATOM 648 O CYS A 43 2.678 4.534 -1.294 1.00 0.00 O ATOM 649 CB CYS A 43 2.069 1.527 -1.924 1.00 0.00 C ATOM 650 SG CYS A 43 0.994 0.121 -2.393 1.00 0.00 S ATOM 0 H CYS A 43 0.242 3.241 -2.423 1.00 0.00 H new ATOM 0 HA CYS A 43 1.218 1.937 -0.007 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.328 2.083 -2.825 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.999 1.133 -1.514 1.00 0.00 H new ATOM 655 N THR A 44 3.045 3.435 0.617 1.00 0.00 N ATOM 656 CA THR A 44 4.030 4.335 1.130 1.00 0.00 C ATOM 657 C THR A 44 5.421 3.825 0.743 1.00 0.00 C ATOM 658 O THR A 44 5.731 2.634 0.929 1.00 0.00 O ATOM 659 CB THR A 44 3.953 4.365 2.668 1.00 0.00 C ATOM 660 OG1 THR A 44 2.605 4.650 3.101 1.00 0.00 O ATOM 661 CG2 THR A 44 4.917 5.399 3.237 1.00 0.00 C ATOM 0 H THR A 44 2.839 2.659 1.246 1.00 0.00 H new ATOM 0 HA THR A 44 3.851 5.330 0.722 1.00 0.00 H new ATOM 0 HB THR A 44 4.241 3.382 3.041 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.572 4.664 4.080 1.00 0.00 H new ATOM 0 HG21 THR A 44 4.846 5.403 4.325 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.936 5.148 2.941 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.660 6.386 2.853 1.00 0.00 H new ATOM 669 N LYS A 45 6.234 4.684 0.206 1.00 0.00 N ATOM 670 CA LYS A 45 7.584 4.334 -0.138 1.00 0.00 C ATOM 671 C LYS A 45 8.512 5.459 0.262 1.00 0.00 C ATOM 672 O LYS A 45 8.049 6.556 0.580 1.00 0.00 O ATOM 673 CB LYS A 45 7.701 4.025 -1.632 1.00 0.00 C ATOM 674 CG LYS A 45 7.204 5.133 -2.535 1.00 0.00 C ATOM 675 CD LYS A 45 7.435 4.809 -3.991 1.00 0.00 C ATOM 676 CE LYS A 45 6.956 5.939 -4.874 1.00 0.00 C ATOM 677 NZ LYS A 45 7.274 5.696 -6.286 1.00 0.00 N ATOM 0 H LYS A 45 5.982 5.649 -0.007 1.00 0.00 H new ATOM 0 HA LYS A 45 7.870 3.433 0.404 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.745 3.820 -1.868 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.140 3.116 -1.849 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.140 5.294 -2.362 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.713 6.064 -2.284 1.00 0.00 H new ATOM 0 HD2 LYS A 45 8.496 4.630 -4.165 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.910 3.890 -4.252 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.879 6.059 -4.759 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.417 6.873 -4.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.931 6.492 -6.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 8.304 5.606 -6.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.813 4.818 -6.599 1.00 0.00 H new ATOM 691 N ASN A 46 9.795 5.190 0.278 1.00 0.00 N ATOM 692 CA ASN A 46 10.775 6.208 0.620 1.00 0.00 C ATOM 693 C ASN A 46 11.112 6.945 -0.623 1.00 0.00 C ATOM 694 O ASN A 46 11.469 6.336 -1.641 1.00 0.00 O ATOM 695 CB ASN A 46 12.046 5.615 1.233 1.00 0.00 C ATOM 696 CG ASN A 46 11.790 4.854 2.508 1.00 0.00 C ATOM 697 OD1 ASN A 46 11.787 5.421 3.608 1.00 0.00 O ATOM 698 ND2 ASN A 46 11.590 3.571 2.392 1.00 0.00 N ATOM 0 H ASN A 46 10.191 4.276 0.059 1.00 0.00 H new ATOM 0 HA ASN A 46 10.346 6.869 1.373 1.00 0.00 H new ATOM 0 HB2 ASN A 46 12.515 4.950 0.508 1.00 0.00 H new ATOM 0 HB3 ASN A 46 12.755 6.419 1.433 1.00 0.00 H new ATOM 0 HD21 ASN A 46 11.425 3.003 3.223 1.00 0.00 H new ATOM 0 HD22 ASN A 46 11.599 3.135 1.470 1.00 0.00 H new ATOM 705 N CYS A 47 11.006 8.218 -0.575 1.00 0.00 N ATOM 706 CA CYS A 47 11.161 9.023 -1.738 1.00 0.00 C ATOM 707 C CYS A 47 12.168 10.107 -1.458 1.00 0.00 C ATOM 708 O CYS A 47 13.362 9.912 -1.802 1.00 0.00 O ATOM 709 CB CYS A 47 9.788 9.576 -2.126 1.00 0.00 C ATOM 710 SG CYS A 47 8.537 8.238 -2.212 1.00 0.00 S ATOM 711 OXT CYS A 47 11.821 11.106 -0.836 1.00 0.00 O ATOM 0 H CYS A 47 10.807 8.742 0.277 1.00 0.00 H new ATOM 0 HA CYS A 47 11.540 8.444 -2.580 1.00 0.00 H new ATOM 0 HB2 CYS A 47 9.475 10.324 -1.398 1.00 0.00 H new ATOM 0 HB3 CYS A 47 9.854 10.078 -3.091 1.00 0.00 H new TER 716 CYS A 47