USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 22 SER OG : rot 97:sc= 0.028 USER MOD Set 1.2: A 28 THR OG1 : rot 23:sc= 0.868 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.183 (180deg=-0.183) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 1.2 K(o=1.2,f=-0.069) USER MOD Single : A 16 THR OG1 : rot 97:sc= 1.26 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0886 K(o=-0.089,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.629 -3.931 -3.266 1.00 0.00 N ATOM 2 CA GLY A 1 4.843 -5.012 -2.857 1.00 0.00 C ATOM 3 C GLY A 1 5.116 -5.320 -1.415 1.00 0.00 C ATOM 4 O GLY A 1 4.764 -6.375 -0.909 1.00 0.00 O ATOM 0 H2 GLY A 1 5.437 -3.721 -4.266 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.787 -4.779 -2.995 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.060 -5.885 -3.473 1.00 0.00 H new ATOM 8 N LEU A 2 5.734 -4.372 -0.735 1.00 0.00 N ATOM 9 CA LEU A 2 6.099 -4.583 0.648 1.00 0.00 C ATOM 10 C LEU A 2 5.429 -3.524 1.518 1.00 0.00 C ATOM 11 O LEU A 2 5.615 -2.324 1.275 1.00 0.00 O ATOM 12 CB LEU A 2 7.620 -4.504 0.797 1.00 0.00 C ATOM 13 CG LEU A 2 8.189 -4.978 2.130 1.00 0.00 C ATOM 14 CD1 LEU A 2 7.904 -6.449 2.332 1.00 0.00 C ATOM 15 CD2 LEU A 2 9.678 -4.711 2.205 1.00 0.00 C ATOM 0 H LEU A 2 5.990 -3.460 -1.114 1.00 0.00 H new ATOM 0 HA LEU A 2 5.764 -5.570 0.968 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.074 -5.094 0.001 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.927 -3.470 0.641 1.00 0.00 H new ATOM 0 HG LEU A 2 7.702 -4.417 2.928 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.317 -6.772 3.288 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.827 -6.615 2.327 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.363 -7.022 1.527 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.062 -5.057 3.165 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.184 -5.242 1.399 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.861 -3.641 2.106 1.00 0.00 H new ATOM 27 N PRO A 3 4.601 -3.917 2.497 1.00 0.00 N ATOM 28 CA PRO A 3 3.927 -2.968 3.375 1.00 0.00 C ATOM 29 C PRO A 3 4.897 -2.304 4.340 1.00 0.00 C ATOM 30 O PRO A 3 5.117 -2.774 5.454 1.00 0.00 O ATOM 31 CB PRO A 3 2.890 -3.799 4.137 1.00 0.00 C ATOM 32 CG PRO A 3 2.899 -5.146 3.491 1.00 0.00 C ATOM 33 CD PRO A 3 4.240 -5.303 2.835 1.00 0.00 C ATOM 0 HA PRO A 3 3.473 -2.156 2.807 1.00 0.00 H new ATOM 0 HB2 PRO A 3 3.145 -3.870 5.194 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.902 -3.343 4.078 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.736 -5.930 4.230 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.097 -5.228 2.757 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.968 -5.758 3.506 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.185 -5.935 1.948 1.00 0.00 H new ATOM 41 N VAL A 4 5.544 -1.279 3.856 1.00 0.00 N ATOM 42 CA VAL A 4 6.505 -0.513 4.636 1.00 0.00 C ATOM 43 C VAL A 4 6.218 0.965 4.524 1.00 0.00 C ATOM 44 O VAL A 4 6.998 1.804 4.964 1.00 0.00 O ATOM 45 CB VAL A 4 7.957 -0.789 4.176 1.00 0.00 C ATOM 46 CG1 VAL A 4 8.383 -2.185 4.569 1.00 0.00 C ATOM 47 CG2 VAL A 4 8.084 -0.604 2.668 1.00 0.00 C ATOM 0 H VAL A 4 5.425 -0.941 2.901 1.00 0.00 H new ATOM 0 HA VAL A 4 6.405 -0.827 5.675 1.00 0.00 H new ATOM 0 HB VAL A 4 8.614 -0.074 4.671 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.406 -2.360 4.237 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.330 -2.290 5.653 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.720 -2.913 4.101 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.111 -0.802 2.362 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.414 -1.297 2.159 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.818 0.419 2.403 1.00 0.00 H new ATOM 57 N CYS A 5 5.078 1.282 3.968 1.00 0.00 N ATOM 58 CA CYS A 5 4.708 2.659 3.761 1.00 0.00 C ATOM 59 C CYS A 5 4.172 3.252 5.026 1.00 0.00 C ATOM 60 O CYS A 5 4.284 4.448 5.268 1.00 0.00 O ATOM 61 CB CYS A 5 3.706 2.788 2.630 1.00 0.00 C ATOM 62 SG CYS A 5 4.322 2.168 1.027 1.00 0.00 S ATOM 0 H CYS A 5 4.387 0.603 3.649 1.00 0.00 H new ATOM 0 HA CYS A 5 5.601 3.215 3.476 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.800 2.244 2.896 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.428 3.836 2.521 1.00 0.00 H new ATOM 67 N GLY A 6 3.604 2.404 5.831 1.00 0.00 N ATOM 68 CA GLY A 6 3.061 2.808 7.087 1.00 0.00 C ATOM 69 C GLY A 6 1.698 3.406 6.942 1.00 0.00 C ATOM 70 O GLY A 6 1.120 3.900 7.905 1.00 0.00 O ATOM 0 H GLY A 6 3.505 1.409 5.631 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.010 1.947 7.754 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.727 3.533 7.554 1.00 0.00 H new ATOM 74 N GLU A 7 1.191 3.377 5.738 1.00 0.00 N ATOM 75 CA GLU A 7 -0.113 3.917 5.459 1.00 0.00 C ATOM 76 C GLU A 7 -0.992 2.859 4.814 1.00 0.00 C ATOM 77 O GLU A 7 -0.568 1.702 4.608 1.00 0.00 O ATOM 78 CB GLU A 7 -0.019 5.148 4.550 1.00 0.00 C ATOM 79 CG GLU A 7 0.510 4.843 3.167 1.00 0.00 C ATOM 80 CD GLU A 7 0.534 6.050 2.279 1.00 0.00 C ATOM 81 OE1 GLU A 7 -0.495 6.368 1.694 1.00 0.00 O ATOM 82 OE2 GLU A 7 1.589 6.710 2.161 1.00 0.00 O ATOM 0 H GLU A 7 1.667 2.981 4.927 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.560 4.226 6.404 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.007 5.599 4.460 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.627 5.888 5.021 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.518 4.437 3.249 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.108 4.071 2.708 1.00 0.00 H new ATOM 89 N THR A 8 -2.168 3.263 4.460 1.00 0.00 N ATOM 90 CA THR A 8 -3.152 2.409 3.893 1.00 0.00 C ATOM 91 C THR A 8 -3.769 3.062 2.676 1.00 0.00 C ATOM 92 O THR A 8 -3.702 4.291 2.509 1.00 0.00 O ATOM 93 CB THR A 8 -4.258 2.104 4.923 1.00 0.00 C ATOM 94 OG1 THR A 8 -4.615 3.299 5.638 1.00 0.00 O ATOM 95 CG2 THR A 8 -3.841 1.026 5.895 1.00 0.00 C ATOM 0 H THR A 8 -2.478 4.230 4.562 1.00 0.00 H new ATOM 0 HA THR A 8 -2.669 1.477 3.600 1.00 0.00 H new ATOM 0 HB THR A 8 -5.125 1.737 4.373 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.319 3.093 6.288 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.649 0.842 6.603 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.621 0.109 5.349 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.951 1.348 6.436 1.00 0.00 H new ATOM 103 N CYS A 9 -4.367 2.269 1.857 1.00 0.00 N ATOM 104 CA CYS A 9 -5.034 2.720 0.683 1.00 0.00 C ATOM 105 C CYS A 9 -6.443 2.200 0.677 1.00 0.00 C ATOM 106 O CYS A 9 -6.716 1.163 0.127 1.00 0.00 O ATOM 107 CB CYS A 9 -4.293 2.263 -0.576 1.00 0.00 C ATOM 108 SG CYS A 9 -3.754 0.510 -0.518 1.00 0.00 S ATOM 0 H CYS A 9 -4.407 1.258 1.988 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.050 3.810 0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.941 2.406 -1.441 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.419 2.898 -0.724 1.00 0.00 H new ATOM 113 N VAL A 10 -7.336 2.892 1.329 1.00 0.00 N ATOM 114 CA VAL A 10 -8.718 2.450 1.371 1.00 0.00 C ATOM 115 C VAL A 10 -9.355 2.662 -0.007 1.00 0.00 C ATOM 116 O VAL A 10 -10.199 1.883 -0.452 1.00 0.00 O ATOM 117 CB VAL A 10 -9.517 3.196 2.454 1.00 0.00 C ATOM 118 CG1 VAL A 10 -10.943 2.667 2.554 1.00 0.00 C ATOM 119 CG2 VAL A 10 -8.819 3.111 3.804 1.00 0.00 C ATOM 0 H VAL A 10 -7.143 3.756 1.836 1.00 0.00 H new ATOM 0 HA VAL A 10 -8.738 1.391 1.627 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.567 4.244 2.160 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -11.481 3.215 3.328 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -11.448 2.800 1.597 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -10.921 1.607 2.808 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -9.405 3.646 4.551 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -8.723 2.066 4.099 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -7.828 3.560 3.730 1.00 0.00 H new ATOM 129 N GLY A 11 -8.893 3.679 -0.694 1.00 0.00 N ATOM 130 CA GLY A 11 -9.375 3.966 -2.020 1.00 0.00 C ATOM 131 C GLY A 11 -8.412 3.486 -3.084 1.00 0.00 C ATOM 132 O GLY A 11 -8.598 3.753 -4.261 1.00 0.00 O ATOM 0 H GLY A 11 -8.180 4.324 -0.353 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.344 3.489 -2.165 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -9.529 5.040 -2.126 1.00 0.00 H new ATOM 136 N GLY A 12 -7.354 2.799 -2.660 1.00 0.00 N ATOM 137 CA GLY A 12 -6.386 2.272 -3.602 1.00 0.00 C ATOM 138 C GLY A 12 -5.386 3.321 -4.042 1.00 0.00 C ATOM 139 O GLY A 12 -4.627 3.113 -4.984 1.00 0.00 O ATOM 0 H GLY A 12 -7.151 2.599 -1.681 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.856 1.436 -3.146 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.907 1.881 -4.475 1.00 0.00 H new ATOM 143 N THR A 13 -5.381 4.434 -3.353 1.00 0.00 N ATOM 144 CA THR A 13 -4.518 5.535 -3.671 1.00 0.00 C ATOM 145 C THR A 13 -3.564 5.760 -2.507 1.00 0.00 C ATOM 146 O THR A 13 -3.986 6.159 -1.415 1.00 0.00 O ATOM 147 CB THR A 13 -5.338 6.813 -3.831 1.00 0.00 C ATOM 148 OG1 THR A 13 -6.567 6.523 -4.525 1.00 0.00 O ATOM 149 CG2 THR A 13 -4.562 7.865 -4.611 1.00 0.00 C ATOM 0 H THR A 13 -5.984 4.599 -2.547 1.00 0.00 H new ATOM 0 HA THR A 13 -3.983 5.308 -4.593 1.00 0.00 H new ATOM 0 HB THR A 13 -5.555 7.202 -2.836 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.089 7.346 -4.623 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.169 8.765 -4.711 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.641 8.105 -4.080 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.320 7.479 -5.601 1.00 0.00 H new ATOM 157 N CYS A 14 -2.344 5.478 -2.710 1.00 0.00 N ATOM 158 CA CYS A 14 -1.349 5.695 -1.691 1.00 0.00 C ATOM 159 C CYS A 14 -0.770 7.091 -1.804 1.00 0.00 C ATOM 160 O CYS A 14 -0.662 7.648 -2.902 1.00 0.00 O ATOM 161 CB CYS A 14 -0.265 4.642 -1.775 1.00 0.00 C ATOM 162 SG CYS A 14 -0.896 2.956 -1.534 1.00 0.00 S ATOM 0 H CYS A 14 -1.983 5.089 -3.581 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.824 5.608 -0.714 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.222 4.706 -2.748 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.496 4.851 -1.023 1.00 0.00 H new ATOM 167 N ASN A 15 -0.430 7.655 -0.676 1.00 0.00 N ATOM 168 CA ASN A 15 0.085 9.002 -0.586 1.00 0.00 C ATOM 169 C ASN A 15 1.560 9.021 -0.913 1.00 0.00 C ATOM 170 O ASN A 15 1.973 9.665 -1.885 1.00 0.00 O ATOM 171 CB ASN A 15 -0.127 9.586 0.825 1.00 0.00 C ATOM 172 CG ASN A 15 -1.581 9.639 1.268 1.00 0.00 C ATOM 173 OD1 ASN A 15 -2.289 10.622 1.031 1.00 0.00 O ATOM 174 ND2 ASN A 15 -2.049 8.588 1.898 1.00 0.00 N ATOM 0 H ASN A 15 -0.503 7.185 0.226 1.00 0.00 H new ATOM 0 HA ASN A 15 -0.460 9.613 -1.305 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.437 8.989 1.541 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.287 10.594 0.854 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -3.021 8.569 2.206 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -1.441 7.790 2.080 1.00 0.00 H new ATOM 181 N THR A 16 2.349 8.318 -0.098 1.00 0.00 N ATOM 182 CA THR A 16 3.800 8.256 -0.244 1.00 0.00 C ATOM 183 C THR A 16 4.247 7.883 -1.679 1.00 0.00 C ATOM 184 O THR A 16 3.904 6.793 -2.187 1.00 0.00 O ATOM 185 CB THR A 16 4.410 7.258 0.765 1.00 0.00 C ATOM 186 OG1 THR A 16 3.992 7.607 2.098 1.00 0.00 O ATOM 187 CG2 THR A 16 5.929 7.283 0.704 1.00 0.00 C ATOM 0 H THR A 16 1.994 7.772 0.687 1.00 0.00 H new ATOM 0 HA THR A 16 4.169 9.261 -0.038 1.00 0.00 H new ATOM 0 HB THR A 16 4.063 6.257 0.508 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.215 7.065 2.350 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.334 6.572 1.424 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.257 7.011 -0.299 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.286 8.285 0.943 1.00 0.00 H new ATOM 195 N PRO A 17 4.988 8.793 -2.355 1.00 0.00 N ATOM 196 CA PRO A 17 5.550 8.533 -3.677 1.00 0.00 C ATOM 197 C PRO A 17 6.480 7.330 -3.618 1.00 0.00 C ATOM 198 O PRO A 17 7.472 7.319 -2.868 1.00 0.00 O ATOM 199 CB PRO A 17 6.350 9.803 -3.998 1.00 0.00 C ATOM 200 CG PRO A 17 5.760 10.852 -3.128 1.00 0.00 C ATOM 201 CD PRO A 17 5.324 10.150 -1.880 1.00 0.00 C ATOM 0 HA PRO A 17 4.789 8.314 -4.426 1.00 0.00 H new ATOM 0 HB2 PRO A 17 7.411 9.666 -3.789 1.00 0.00 H new ATOM 0 HB3 PRO A 17 6.265 10.069 -5.052 1.00 0.00 H new ATOM 0 HG2 PRO A 17 6.490 11.630 -2.904 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.916 11.338 -3.618 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.116 10.130 -1.132 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.465 10.640 -1.422 1.00 0.00 H new ATOM 209 N GLY A 18 6.148 6.317 -4.349 1.00 0.00 N ATOM 210 CA GLY A 18 6.926 5.114 -4.326 1.00 0.00 C ATOM 211 C GLY A 18 6.112 3.969 -3.818 1.00 0.00 C ATOM 212 O GLY A 18 6.519 2.808 -3.904 1.00 0.00 O ATOM 0 H GLY A 18 5.341 6.295 -4.973 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.290 4.891 -5.329 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.802 5.253 -3.692 1.00 0.00 H new ATOM 216 N CYS A 19 4.968 4.285 -3.265 1.00 0.00 N ATOM 217 CA CYS A 19 4.065 3.266 -2.819 1.00 0.00 C ATOM 218 C CYS A 19 2.992 3.048 -3.839 1.00 0.00 C ATOM 219 O CYS A 19 2.659 3.939 -4.632 1.00 0.00 O ATOM 220 CB CYS A 19 3.414 3.589 -1.485 1.00 0.00 C ATOM 221 SG CYS A 19 4.570 3.841 -0.101 1.00 0.00 S ATOM 0 H CYS A 19 4.644 5.241 -3.115 1.00 0.00 H new ATOM 0 HA CYS A 19 4.662 2.364 -2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.810 4.489 -1.602 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.732 2.779 -1.226 1.00 0.00 H new ATOM 226 N THR A 20 2.468 1.894 -3.801 1.00 0.00 N ATOM 227 CA THR A 20 1.441 1.431 -4.655 1.00 0.00 C ATOM 228 C THR A 20 0.497 0.576 -3.822 1.00 0.00 C ATOM 229 O THR A 20 0.913 0.027 -2.780 1.00 0.00 O ATOM 230 CB THR A 20 2.063 0.601 -5.791 1.00 0.00 C ATOM 231 OG1 THR A 20 3.220 -0.113 -5.291 1.00 0.00 O ATOM 232 CG2 THR A 20 2.455 1.467 -6.977 1.00 0.00 C ATOM 0 H THR A 20 2.762 1.190 -3.124 1.00 0.00 H new ATOM 0 HA THR A 20 0.893 2.262 -5.099 1.00 0.00 H new ATOM 0 HB THR A 20 1.313 -0.108 -6.140 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.615 -0.643 -6.014 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.890 0.841 -7.756 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.571 1.971 -7.368 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.186 2.211 -6.659 1.00 0.00 H new ATOM 240 N CYS A 21 -0.737 0.488 -4.211 1.00 0.00 N ATOM 241 CA CYS A 21 -1.695 -0.288 -3.467 1.00 0.00 C ATOM 242 C CYS A 21 -1.835 -1.674 -4.082 1.00 0.00 C ATOM 243 O CYS A 21 -2.673 -1.907 -4.955 1.00 0.00 O ATOM 244 CB CYS A 21 -3.035 0.429 -3.439 1.00 0.00 C ATOM 245 SG CYS A 21 -4.274 -0.275 -2.312 1.00 0.00 S ATOM 0 H CYS A 21 -1.111 0.944 -5.043 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.345 -0.402 -2.441 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.865 1.469 -3.161 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.447 0.432 -4.448 1.00 0.00 H new ATOM 250 N SER A 22 -0.947 -2.553 -3.706 1.00 0.00 N ATOM 251 CA SER A 22 -0.952 -3.887 -4.162 1.00 0.00 C ATOM 252 C SER A 22 -1.829 -4.773 -3.264 1.00 0.00 C ATOM 253 O SER A 22 -2.725 -5.466 -3.747 1.00 0.00 O ATOM 254 CB SER A 22 0.471 -4.358 -4.166 1.00 0.00 C ATOM 255 OG SER A 22 1.277 -3.486 -4.945 1.00 0.00 O ATOM 0 H SER A 22 -0.188 -2.341 -3.058 1.00 0.00 H new ATOM 0 HA SER A 22 -1.375 -3.948 -5.165 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.850 -4.400 -3.145 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.525 -5.370 -4.568 1.00 0.00 H new ATOM 0 HG SER A 22 1.723 -2.841 -4.358 1.00 0.00 H new ATOM 261 N TRP A 23 -1.601 -4.732 -1.963 1.00 0.00 N ATOM 262 CA TRP A 23 -2.395 -5.531 -1.060 1.00 0.00 C ATOM 263 C TRP A 23 -3.432 -4.669 -0.381 1.00 0.00 C ATOM 264 O TRP A 23 -3.275 -4.293 0.788 1.00 0.00 O ATOM 265 CB TRP A 23 -1.553 -6.276 -0.009 1.00 0.00 C ATOM 266 CG TRP A 23 -0.569 -7.276 -0.552 1.00 0.00 C ATOM 267 CD1 TRP A 23 0.774 -7.298 -0.324 1.00 0.00 C ATOM 268 CD2 TRP A 23 -0.846 -8.396 -1.413 1.00 0.00 C ATOM 269 NE1 TRP A 23 1.347 -8.371 -0.963 1.00 0.00 N ATOM 270 CE2 TRP A 23 0.377 -9.058 -1.640 1.00 0.00 C ATOM 271 CE3 TRP A 23 -2.005 -8.907 -2.004 1.00 0.00 C ATOM 272 CZ2 TRP A 23 0.471 -10.198 -2.429 1.00 0.00 C ATOM 273 CZ3 TRP A 23 -1.908 -10.039 -2.790 1.00 0.00 C ATOM 274 CH2 TRP A 23 -0.678 -10.672 -2.993 1.00 0.00 C ATOM 0 H TRP A 23 -0.882 -4.161 -1.518 1.00 0.00 H new ATOM 0 HA TRP A 23 -2.884 -6.295 -1.665 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.007 -5.540 0.581 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.229 -6.792 0.672 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.311 -6.576 0.273 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.337 -8.616 -0.937 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.959 -8.426 -1.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.418 -10.691 -2.590 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.796 -10.441 -3.255 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.636 -11.557 -3.611 1.00 0.00 H new ATOM 285 N TRP A 24 -4.462 -4.329 -1.132 1.00 0.00 N ATOM 286 CA TRP A 24 -5.547 -3.471 -0.672 1.00 0.00 C ATOM 287 C TRP A 24 -6.178 -4.054 0.612 1.00 0.00 C ATOM 288 O TRP A 24 -6.429 -5.275 0.691 1.00 0.00 O ATOM 289 CB TRP A 24 -6.595 -3.321 -1.804 1.00 0.00 C ATOM 290 CG TRP A 24 -7.734 -2.399 -1.485 1.00 0.00 C ATOM 291 CD1 TRP A 24 -7.753 -1.044 -1.610 1.00 0.00 C ATOM 292 CD2 TRP A 24 -9.026 -2.771 -1.006 1.00 0.00 C ATOM 293 NE1 TRP A 24 -8.973 -0.551 -1.196 1.00 0.00 N ATOM 294 CE2 TRP A 24 -9.767 -1.593 -0.832 1.00 0.00 C ATOM 295 CE3 TRP A 24 -9.621 -3.987 -0.697 1.00 0.00 C ATOM 296 CZ2 TRP A 24 -11.069 -1.599 -0.367 1.00 0.00 C ATOM 297 CZ3 TRP A 24 -10.913 -3.993 -0.238 1.00 0.00 C ATOM 298 CH2 TRP A 24 -11.626 -2.807 -0.077 1.00 0.00 C ATOM 0 H TRP A 24 -4.574 -4.644 -2.096 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.160 -2.482 -0.428 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.092 -2.959 -2.701 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -6.998 -4.306 -2.041 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.934 -0.444 -1.979 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -9.236 0.434 -1.168 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -9.076 -4.912 -0.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -11.623 -0.681 -0.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -11.386 -4.933 0.003 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -12.643 -2.847 0.286 1.00 0.00 H new ATOM 309 N PRO A 25 -6.464 -3.214 1.628 1.00 0.00 N ATOM 310 CA PRO A 25 -6.309 -1.758 1.580 1.00 0.00 C ATOM 311 C PRO A 25 -5.017 -1.245 2.245 1.00 0.00 C ATOM 312 O PRO A 25 -5.002 -0.169 2.824 1.00 0.00 O ATOM 313 CB PRO A 25 -7.532 -1.297 2.401 1.00 0.00 C ATOM 314 CG PRO A 25 -7.974 -2.502 3.202 1.00 0.00 C ATOM 315 CD PRO A 25 -6.988 -3.605 2.919 1.00 0.00 C ATOM 0 HA PRO A 25 -6.248 -1.386 0.557 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -7.271 -0.467 3.057 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -8.332 -0.948 1.748 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -7.998 -2.270 4.267 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -8.982 -2.804 2.919 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -6.207 -3.659 3.677 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -7.468 -4.583 2.886 1.00 0.00 H new ATOM 323 N VAL A 26 -3.945 -1.971 2.123 1.00 0.00 N ATOM 324 CA VAL A 26 -2.686 -1.568 2.714 1.00 0.00 C ATOM 325 C VAL A 26 -1.720 -1.188 1.603 1.00 0.00 C ATOM 326 O VAL A 26 -1.698 -1.829 0.546 1.00 0.00 O ATOM 327 CB VAL A 26 -2.077 -2.713 3.574 1.00 0.00 C ATOM 328 CG1 VAL A 26 -0.776 -2.287 4.247 1.00 0.00 C ATOM 329 CG2 VAL A 26 -3.075 -3.175 4.611 1.00 0.00 C ATOM 0 H VAL A 26 -3.910 -2.855 1.616 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.862 -0.714 3.369 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.845 -3.541 2.904 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.384 -3.115 4.838 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.047 -2.007 3.486 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.966 -1.434 4.899 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.637 -3.976 5.206 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.336 -2.341 5.262 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.973 -3.542 4.114 1.00 0.00 H new ATOM 339 N CYS A 27 -0.910 -0.180 1.829 1.00 0.00 N ATOM 340 CA CYS A 27 -0.002 0.233 0.818 1.00 0.00 C ATOM 341 C CYS A 27 1.262 -0.531 0.913 1.00 0.00 C ATOM 342 O CYS A 27 1.653 -1.028 1.975 1.00 0.00 O ATOM 343 CB CYS A 27 0.310 1.701 0.889 1.00 0.00 C ATOM 344 SG CYS A 27 -1.066 2.789 0.480 1.00 0.00 S ATOM 0 H CYS A 27 -0.870 0.355 2.697 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.491 0.036 -0.136 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.653 1.936 1.896 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.137 1.915 0.212 1.00 0.00 H new ATOM 349 N THR A 28 1.899 -0.600 -0.175 1.00 0.00 N ATOM 350 CA THR A 28 3.069 -1.371 -0.349 1.00 0.00 C ATOM 351 C THR A 28 4.059 -0.594 -1.168 1.00 0.00 C ATOM 352 O THR A 28 3.668 0.287 -1.918 1.00 0.00 O ATOM 353 CB THR A 28 2.709 -2.691 -1.042 1.00 0.00 C ATOM 354 OG1 THR A 28 1.758 -2.446 -2.085 1.00 0.00 O ATOM 355 CG2 THR A 28 2.137 -3.677 -0.055 1.00 0.00 C ATOM 0 H THR A 28 1.614 -0.100 -1.017 1.00 0.00 H new ATOM 0 HA THR A 28 3.517 -1.596 0.619 1.00 0.00 H new ATOM 0 HB THR A 28 3.618 -3.116 -1.468 1.00 0.00 H new ATOM 0 HG1 THR A 28 1.818 -1.510 -2.369 1.00 0.00 H new ATOM 0 HG21 THR A 28 1.889 -4.605 -0.570 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.872 -3.879 0.724 1.00 0.00 H new ATOM 0 HG23 THR A 28 1.236 -3.260 0.395 1.00 0.00 H new ATOM 363 N ARG A 29 5.319 -0.870 -1.003 1.00 0.00 N ATOM 364 CA ARG A 29 6.308 -0.152 -1.744 1.00 0.00 C ATOM 365 C ARG A 29 6.587 -0.863 -3.060 1.00 0.00 C ATOM 366 O ARG A 29 6.203 -0.408 -4.125 1.00 0.00 O ATOM 367 CB ARG A 29 7.604 -0.003 -0.945 1.00 0.00 C ATOM 368 CG ARG A 29 8.316 1.298 -1.230 1.00 0.00 C ATOM 369 CD ARG A 29 7.718 2.420 -0.406 1.00 0.00 C ATOM 370 NE ARG A 29 8.301 2.444 0.945 1.00 0.00 N ATOM 371 CZ ARG A 29 8.077 3.363 1.899 1.00 0.00 C ATOM 372 NH1 ARG A 29 7.148 4.294 1.743 1.00 0.00 N ATOM 373 NH2 ARG A 29 8.776 3.325 3.019 1.00 0.00 N ATOM 0 H ARG A 29 5.682 -1.581 -0.368 1.00 0.00 H new ATOM 0 HA ARG A 29 5.920 0.847 -1.945 1.00 0.00 H new ATOM 0 HB2 ARG A 29 7.379 -0.064 0.120 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.268 -0.835 -1.179 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.377 1.197 -1.002 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.239 1.537 -2.291 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.895 3.375 -0.901 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.638 2.292 -0.339 1.00 0.00 H new ATOM 0 HE ARG A 29 8.941 1.685 1.181 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.591 4.320 0.889 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.990 4.985 2.477 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.481 2.601 3.156 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.611 4.020 3.747 1.00 0.00 H new ATOM 387 N ASN A 30 7.168 -2.022 -2.937 1.00 0.00 N ATOM 388 CA ASN A 30 7.588 -2.855 -4.013 1.00 0.00 C ATOM 389 C ASN A 30 6.824 -4.119 -3.843 1.00 0.00 C ATOM 390 O ASN A 30 7.240 -5.204 -4.220 1.00 0.00 O ATOM 391 CB ASN A 30 9.086 -3.110 -3.837 1.00 0.00 C ATOM 392 CG ASN A 30 9.452 -3.701 -2.467 1.00 0.00 C ATOM 393 OD1 ASN A 30 9.643 -2.971 -1.488 1.00 0.00 O ATOM 394 ND2 ASN A 30 9.556 -4.997 -2.385 1.00 0.00 N ATOM 0 H ASN A 30 7.371 -2.430 -2.024 1.00 0.00 H new ATOM 0 HA ASN A 30 7.417 -2.423 -4.999 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.425 -3.790 -4.619 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.624 -2.172 -3.975 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.801 -5.434 -1.496 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.393 -5.575 -3.209 1.00 0.00 H new TER 401 ASN A 30