USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 195 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 33 THR C :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 33 THR C :(NH2R) USER MOD Set 1.1: A 19 THR OG1 : rot -130:sc= -0.622 USER MOD Set 1.2: A 28 ASN : amide:sc= -0.0328 X(o=-0.65,f=-0.86) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0118 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.186 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot 170:sc= 1.25 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.136 8.286 5.295 1.00 0.00 N ATOM 2 CA GLY A 1 -6.902 8.928 5.640 1.00 0.00 C ATOM 3 C GLY A 1 -6.113 9.223 4.391 1.00 0.00 C ATOM 4 O GLY A 1 -6.705 9.338 3.309 1.00 0.00 O ATOM 0 H3 GLY A 1 -8.676 8.085 6.160 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.102 9.853 6.182 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.322 8.288 6.305 1.00 0.00 H new ATOM 8 N GLY A 2 -4.808 9.310 4.517 1.00 0.00 N ATOM 9 CA GLY A 2 -3.952 9.589 3.382 1.00 0.00 C ATOM 10 C GLY A 2 -3.930 8.448 2.388 1.00 0.00 C ATOM 11 O GLY A 2 -3.949 8.670 1.169 1.00 0.00 O ATOM 0 H GLY A 2 -4.312 9.191 5.400 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -4.296 10.496 2.884 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.938 9.783 3.733 1.00 0.00 H new ATOM 15 N GLY A 3 -3.919 7.246 2.901 1.00 0.00 N ATOM 16 CA GLY A 3 -3.913 6.064 2.084 1.00 0.00 C ATOM 17 C GLY A 3 -4.124 4.864 2.951 1.00 0.00 C ATOM 18 O GLY A 3 -5.045 4.857 3.774 1.00 0.00 O ATOM 0 H GLY A 3 -3.914 7.060 3.904 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -4.698 6.125 1.330 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.965 5.980 1.552 1.00 0.00 H new ATOM 22 N CYS A 4 -3.297 3.871 2.792 1.00 0.00 N ATOM 23 CA CYS A 4 -3.336 2.712 3.649 1.00 0.00 C ATOM 24 C CYS A 4 -2.176 2.783 4.617 1.00 0.00 C ATOM 25 O CYS A 4 -1.223 3.543 4.388 1.00 0.00 O ATOM 26 CB CYS A 4 -3.316 1.416 2.841 1.00 0.00 C ATOM 27 SG CYS A 4 -4.848 1.086 1.916 1.00 0.00 S ATOM 0 H CYS A 4 -2.578 3.838 2.069 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.271 2.709 4.209 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.483 1.452 2.139 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.127 0.583 3.518 1.00 0.00 H new ATOM 32 N GLY A 5 -2.237 2.018 5.678 1.00 0.00 N ATOM 33 CA GLY A 5 -1.227 2.106 6.700 1.00 0.00 C ATOM 34 C GLY A 5 -0.100 1.135 6.492 1.00 0.00 C ATOM 35 O GLY A 5 0.973 1.276 7.087 1.00 0.00 O ATOM 0 H GLY A 5 -2.971 1.332 5.855 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.827 3.120 6.722 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.684 1.922 7.672 1.00 0.00 H new ATOM 39 N GLU A 6 -0.318 0.152 5.672 1.00 0.00 N ATOM 40 CA GLU A 6 0.689 -0.843 5.427 1.00 0.00 C ATOM 41 C GLU A 6 1.576 -0.445 4.266 1.00 0.00 C ATOM 42 O GLU A 6 1.136 0.235 3.332 1.00 0.00 O ATOM 43 CB GLU A 6 0.111 -2.279 5.265 1.00 0.00 C ATOM 44 CG GLU A 6 -1.062 -2.443 4.290 1.00 0.00 C ATOM 45 CD GLU A 6 -2.385 -1.981 4.853 1.00 0.00 C ATOM 46 OE1 GLU A 6 -2.679 -0.777 4.802 1.00 0.00 O ATOM 47 OE2 GLU A 6 -3.154 -2.825 5.348 1.00 0.00 O ATOM 0 H GLU A 6 -1.188 0.015 5.157 1.00 0.00 H new ATOM 0 HA GLU A 6 1.310 -0.885 6.321 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.918 -2.936 4.940 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.210 -2.629 6.246 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.848 -1.882 3.380 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.144 -3.492 4.006 1.00 0.00 H new ATOM 54 N THR A 7 2.823 -0.803 4.348 1.00 0.00 N ATOM 55 CA THR A 7 3.772 -0.486 3.345 1.00 0.00 C ATOM 56 C THR A 7 4.186 -1.742 2.586 1.00 0.00 C ATOM 57 O THR A 7 4.080 -2.851 3.107 1.00 0.00 O ATOM 58 CB THR A 7 4.976 0.165 4.005 1.00 0.00 C ATOM 59 OG1 THR A 7 5.387 -0.643 5.127 1.00 0.00 O ATOM 60 CG2 THR A 7 4.631 1.563 4.481 1.00 0.00 C ATOM 0 H THR A 7 3.207 -1.332 5.131 1.00 0.00 H new ATOM 0 HA THR A 7 3.332 0.205 2.626 1.00 0.00 H new ATOM 0 HB THR A 7 5.787 0.239 3.280 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.165 -0.232 5.559 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.505 2.013 4.951 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.322 2.171 3.631 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.817 1.511 5.204 1.00 0.00 H new ATOM 68 N CYS A 8 4.667 -1.577 1.386 1.00 0.00 N ATOM 69 CA CYS A 8 5.034 -2.694 0.548 1.00 0.00 C ATOM 70 C CYS A 8 6.448 -2.550 0.066 1.00 0.00 C ATOM 71 O CYS A 8 6.783 -2.942 -1.051 1.00 0.00 O ATOM 72 CB CYS A 8 4.101 -2.759 -0.624 1.00 0.00 C ATOM 73 SG CYS A 8 3.992 -1.219 -1.595 1.00 0.00 S ATOM 0 H CYS A 8 4.818 -0.664 0.956 1.00 0.00 H new ATOM 0 HA CYS A 8 4.961 -3.613 1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.422 -3.566 -1.283 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.105 -3.018 -0.265 1.00 0.00 H new ATOM 78 N VAL A 9 7.289 -2.070 0.947 1.00 0.00 N ATOM 79 CA VAL A 9 8.709 -1.827 0.646 1.00 0.00 C ATOM 80 C VAL A 9 9.387 -3.115 0.137 1.00 0.00 C ATOM 81 O VAL A 9 10.211 -3.078 -0.783 1.00 0.00 O ATOM 82 CB VAL A 9 9.487 -1.288 1.884 1.00 0.00 C ATOM 83 CG1 VAL A 9 10.916 -0.911 1.517 1.00 0.00 C ATOM 84 CG2 VAL A 9 8.776 -0.100 2.501 1.00 0.00 C ATOM 0 H VAL A 9 7.023 -1.830 1.902 1.00 0.00 H new ATOM 0 HA VAL A 9 8.739 -1.065 -0.133 1.00 0.00 H new ATOM 0 HB VAL A 9 9.522 -2.091 2.620 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.433 -0.539 2.402 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.437 -1.789 1.135 1.00 0.00 H new ATOM 0 HG13 VAL A 9 10.902 -0.135 0.751 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.341 0.255 3.363 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.697 0.699 1.764 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.778 -0.399 2.820 1.00 0.00 H new ATOM 94 N GLY A 10 8.974 -4.244 0.681 1.00 0.00 N ATOM 95 CA GLY A 10 9.543 -5.509 0.292 1.00 0.00 C ATOM 96 C GLY A 10 8.733 -6.222 -0.782 1.00 0.00 C ATOM 97 O GLY A 10 9.009 -7.390 -1.108 1.00 0.00 O ATOM 0 H GLY A 10 8.246 -4.305 1.393 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.557 -5.348 -0.073 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.618 -6.152 1.169 1.00 0.00 H new ATOM 101 N GLY A 11 7.735 -5.560 -1.333 1.00 0.00 N ATOM 102 CA GLY A 11 6.971 -6.185 -2.373 1.00 0.00 C ATOM 103 C GLY A 11 5.544 -5.703 -2.475 1.00 0.00 C ATOM 104 O GLY A 11 5.241 -4.830 -3.276 1.00 0.00 O ATOM 0 H GLY A 11 7.446 -4.615 -1.081 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.469 -6.012 -3.327 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.967 -7.262 -2.207 1.00 0.00 H new ATOM 108 N THR A 12 4.677 -6.240 -1.650 1.00 0.00 N ATOM 109 CA THR A 12 3.271 -6.017 -1.757 1.00 0.00 C ATOM 110 C THR A 12 2.684 -6.196 -0.352 1.00 0.00 C ATOM 111 O THR A 12 3.359 -6.740 0.540 1.00 0.00 O ATOM 112 CB THR A 12 2.658 -7.100 -2.705 1.00 0.00 C ATOM 113 OG1 THR A 12 3.469 -7.251 -3.886 1.00 0.00 O ATOM 114 CG2 THR A 12 1.253 -6.743 -3.143 1.00 0.00 C ATOM 0 H THR A 12 4.941 -6.851 -0.877 1.00 0.00 H new ATOM 0 HA THR A 12 3.055 -5.025 -2.153 1.00 0.00 H new ATOM 0 HB THR A 12 2.627 -8.030 -2.137 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.074 -7.933 -4.469 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.867 -7.523 -3.800 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.610 -6.655 -2.267 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.269 -5.793 -3.678 1.00 0.00 H new ATOM 122 N CYS A 13 1.495 -5.732 -0.157 1.00 0.00 N ATOM 123 CA CYS A 13 0.795 -5.903 1.088 1.00 0.00 C ATOM 124 C CYS A 13 -0.182 -7.064 0.964 1.00 0.00 C ATOM 125 O CYS A 13 -0.522 -7.500 -0.148 1.00 0.00 O ATOM 126 CB CYS A 13 0.063 -4.621 1.487 1.00 0.00 C ATOM 127 SG CYS A 13 1.158 -3.191 1.739 1.00 0.00 S ATOM 0 H CYS A 13 0.969 -5.216 -0.862 1.00 0.00 H new ATOM 0 HA CYS A 13 1.519 -6.125 1.872 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.666 -4.376 0.715 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.495 -4.804 2.405 1.00 0.00 H new ATOM 132 N ASN A 14 -0.611 -7.579 2.082 1.00 0.00 N ATOM 133 CA ASN A 14 -1.510 -8.720 2.114 1.00 0.00 C ATOM 134 C ASN A 14 -2.953 -8.267 2.172 1.00 0.00 C ATOM 135 O ASN A 14 -3.870 -9.041 1.909 1.00 0.00 O ATOM 136 CB ASN A 14 -1.182 -9.642 3.302 1.00 0.00 C ATOM 137 CG ASN A 14 0.209 -10.257 3.208 1.00 0.00 C ATOM 138 OD1 ASN A 14 0.391 -11.323 2.633 1.00 0.00 O ATOM 139 ND2 ASN A 14 1.195 -9.597 3.774 1.00 0.00 N ATOM 0 H ASN A 14 -0.352 -7.226 3.003 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.368 -9.287 1.194 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.261 -9.074 4.229 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.924 -10.439 3.353 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.144 -9.971 3.742 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.011 -8.711 4.246 1.00 0.00 H new ATOM 146 N THR A 15 -3.147 -7.013 2.520 1.00 0.00 N ATOM 147 CA THR A 15 -4.458 -6.428 2.596 1.00 0.00 C ATOM 148 C THR A 15 -4.997 -6.222 1.171 1.00 0.00 C ATOM 149 O THR A 15 -4.452 -5.423 0.413 1.00 0.00 O ATOM 150 CB THR A 15 -4.360 -5.083 3.327 1.00 0.00 C ATOM 151 OG1 THR A 15 -3.566 -5.272 4.516 1.00 0.00 O ATOM 152 CG2 THR A 15 -5.746 -4.577 3.722 1.00 0.00 C ATOM 0 H THR A 15 -2.391 -6.371 2.759 1.00 0.00 H new ATOM 0 HA THR A 15 -5.137 -7.083 3.142 1.00 0.00 H new ATOM 0 HB THR A 15 -3.902 -4.346 2.667 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.353 -4.400 4.909 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.651 -3.622 4.239 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.354 -4.446 2.827 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.223 -5.301 4.382 1.00 0.00 H new ATOM 160 N PRO A 16 -6.083 -6.931 0.791 1.00 0.00 N ATOM 161 CA PRO A 16 -6.612 -6.908 -0.590 1.00 0.00 C ATOM 162 C PRO A 16 -7.260 -5.593 -0.987 1.00 0.00 C ATOM 163 O PRO A 16 -7.567 -5.334 -2.155 1.00 0.00 O ATOM 164 CB PRO A 16 -7.588 -8.075 -0.636 1.00 0.00 C ATOM 165 CG PRO A 16 -7.997 -8.311 0.787 1.00 0.00 C ATOM 166 CD PRO A 16 -6.868 -7.836 1.664 1.00 0.00 C ATOM 0 HA PRO A 16 -5.807 -7.003 -1.318 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.451 -7.840 -1.259 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.119 -8.962 -1.062 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -8.915 -7.771 1.017 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.198 -9.369 0.959 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -7.241 -7.314 2.545 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.263 -8.670 2.020 1.00 0.00 H new ATOM 174 N GLY A 17 -7.410 -4.786 -0.030 1.00 0.00 N ATOM 175 CA GLY A 17 -7.986 -3.474 -0.210 1.00 0.00 C ATOM 176 C GLY A 17 -6.917 -2.439 -0.482 1.00 0.00 C ATOM 177 O GLY A 17 -7.201 -1.335 -0.973 1.00 0.00 O ATOM 0 H GLY A 17 -7.140 -4.994 0.931 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.694 -3.496 -1.038 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.547 -3.195 0.682 1.00 0.00 H new ATOM 181 N CYS A 18 -5.690 -2.801 -0.206 1.00 0.00 N ATOM 182 CA CYS A 18 -4.601 -1.912 -0.368 1.00 0.00 C ATOM 183 C CYS A 18 -3.609 -2.453 -1.387 1.00 0.00 C ATOM 184 O CYS A 18 -3.112 -3.576 -1.273 1.00 0.00 O ATOM 185 CB CYS A 18 -3.958 -1.651 0.985 1.00 0.00 C ATOM 186 SG CYS A 18 -5.115 -0.906 2.185 1.00 0.00 S ATOM 0 H CYS A 18 -5.432 -3.726 0.138 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.959 -0.960 -0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.577 -2.589 1.388 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.102 -0.990 0.854 1.00 0.00 H new ATOM 191 N THR A 19 -3.338 -1.647 -2.361 1.00 0.00 N ATOM 192 CA THR A 19 -2.486 -1.965 -3.470 1.00 0.00 C ATOM 193 C THR A 19 -1.128 -1.310 -3.241 1.00 0.00 C ATOM 194 O THR A 19 -1.041 -0.329 -2.517 1.00 0.00 O ATOM 195 CB THR A 19 -3.127 -1.379 -4.722 1.00 0.00 C ATOM 196 OG1 THR A 19 -4.522 -1.708 -4.698 1.00 0.00 O ATOM 197 CG2 THR A 19 -2.504 -1.943 -5.994 1.00 0.00 C ATOM 0 H THR A 19 -3.721 -0.703 -2.411 1.00 0.00 H new ATOM 0 HA THR A 19 -2.357 -3.042 -3.576 1.00 0.00 H new ATOM 0 HB THR A 19 -2.969 -0.300 -4.726 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.781 -2.097 -5.559 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.989 -1.500 -6.864 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.440 -1.708 -6.013 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.637 -3.025 -6.016 1.00 0.00 H new ATOM 205 N CYS A 20 -0.100 -1.821 -3.844 1.00 0.00 N ATOM 206 CA CYS A 20 1.212 -1.309 -3.626 1.00 0.00 C ATOM 207 C CYS A 20 1.543 -0.183 -4.581 1.00 0.00 C ATOM 208 O CYS A 20 1.526 -0.349 -5.807 1.00 0.00 O ATOM 209 CB CYS A 20 2.238 -2.416 -3.769 1.00 0.00 C ATOM 210 SG CYS A 20 3.965 -1.876 -3.513 1.00 0.00 S ATOM 0 H CYS A 20 -0.149 -2.602 -4.498 1.00 0.00 H new ATOM 0 HA CYS A 20 1.241 -0.910 -2.612 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.006 -3.205 -3.054 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.149 -2.852 -4.764 1.00 0.00 H new ATOM 215 N SER A 21 1.812 0.946 -4.020 1.00 0.00 N ATOM 216 CA SER A 21 2.320 2.066 -4.724 1.00 0.00 C ATOM 217 C SER A 21 3.588 2.413 -3.971 1.00 0.00 C ATOM 218 O SER A 21 3.603 3.309 -3.110 1.00 0.00 O ATOM 219 CB SER A 21 1.307 3.233 -4.731 1.00 0.00 C ATOM 220 OG SER A 21 1.720 4.293 -5.592 1.00 0.00 O ATOM 0 H SER A 21 1.678 1.117 -3.023 1.00 0.00 H new ATOM 0 HA SER A 21 2.509 1.860 -5.778 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.332 2.865 -5.051 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.187 3.615 -3.717 1.00 0.00 H new ATOM 0 HG SER A 21 1.053 5.011 -5.570 1.00 0.00 H new ATOM 226 N TRP A 22 4.603 1.582 -4.221 1.00 0.00 N ATOM 227 CA TRP A 22 5.858 1.546 -3.523 1.00 0.00 C ATOM 228 C TRP A 22 6.372 2.932 -3.146 1.00 0.00 C ATOM 229 O TRP A 22 6.364 3.867 -3.957 1.00 0.00 O ATOM 230 CB TRP A 22 6.887 0.761 -4.346 1.00 0.00 C ATOM 231 CG TRP A 22 8.135 0.372 -3.600 1.00 0.00 C ATOM 232 CD1 TRP A 22 8.338 -0.790 -2.924 1.00 0.00 C ATOM 233 CD2 TRP A 22 9.343 1.135 -3.443 1.00 0.00 C ATOM 234 NE1 TRP A 22 9.587 -0.800 -2.359 1.00 0.00 N ATOM 235 CE2 TRP A 22 10.221 0.365 -2.658 1.00 0.00 C ATOM 236 CE3 TRP A 22 9.764 2.387 -3.885 1.00 0.00 C ATOM 237 CZ2 TRP A 22 11.487 0.806 -2.306 1.00 0.00 C ATOM 238 CZ3 TRP A 22 11.023 2.828 -3.537 1.00 0.00 C ATOM 239 CH2 TRP A 22 11.873 2.038 -2.754 1.00 0.00 C ATOM 0 H TRP A 22 4.552 0.882 -4.961 1.00 0.00 H new ATOM 0 HA TRP A 22 5.694 1.031 -2.576 1.00 0.00 H new ATOM 0 HB2 TRP A 22 6.412 -0.144 -4.726 1.00 0.00 H new ATOM 0 HB3 TRP A 22 7.171 1.360 -5.211 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.618 -1.591 -2.844 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.978 -1.560 -1.803 1.00 0.00 H new ATOM 0 HE3 TRP A 22 9.115 3.002 -4.490 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 12.144 0.199 -1.701 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.359 3.798 -3.874 1.00 0.00 H new ATOM 0 HH2 TRP A 22 12.854 2.410 -2.499 1.00 0.00 H new ATOM 250 N PRO A 23 6.853 3.062 -1.916 1.00 0.00 N ATOM 251 CA PRO A 23 6.965 1.942 -0.987 1.00 0.00 C ATOM 252 C PRO A 23 5.746 1.731 -0.076 1.00 0.00 C ATOM 253 O PRO A 23 5.794 0.906 0.840 1.00 0.00 O ATOM 254 CB PRO A 23 8.198 2.326 -0.150 1.00 0.00 C ATOM 255 CG PRO A 23 8.619 3.681 -0.646 1.00 0.00 C ATOM 256 CD PRO A 23 7.419 4.259 -1.337 1.00 0.00 C ATOM 0 HA PRO A 23 7.039 0.997 -1.525 1.00 0.00 H new ATOM 0 HB2 PRO A 23 7.956 2.355 0.912 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.999 1.597 -0.275 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.938 4.317 0.180 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.463 3.601 -1.331 1.00 0.00 H new ATOM 0 HD2 PRO A 23 6.735 4.748 -0.643 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.690 4.998 -2.092 1.00 0.00 H new ATOM 264 N VAL A 24 4.666 2.421 -0.328 1.00 0.00 N ATOM 265 CA VAL A 24 3.530 2.333 0.554 1.00 0.00 C ATOM 266 C VAL A 24 2.329 1.681 -0.133 1.00 0.00 C ATOM 267 O VAL A 24 2.248 1.638 -1.351 1.00 0.00 O ATOM 268 CB VAL A 24 3.120 3.731 1.103 1.00 0.00 C ATOM 269 CG1 VAL A 24 4.270 4.403 1.847 1.00 0.00 C ATOM 270 CG2 VAL A 24 2.608 4.640 -0.008 1.00 0.00 C ATOM 0 H VAL A 24 4.547 3.044 -1.127 1.00 0.00 H new ATOM 0 HA VAL A 24 3.837 1.705 1.390 1.00 0.00 H new ATOM 0 HB VAL A 24 2.308 3.565 1.811 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.946 5.376 2.215 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.573 3.779 2.688 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.114 4.534 1.170 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.331 5.607 0.412 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.390 4.779 -0.754 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.736 4.185 -0.477 1.00 0.00 H new ATOM 280 N CYS A 25 1.420 1.151 0.625 1.00 0.00 N ATOM 281 CA CYS A 25 0.250 0.658 0.063 1.00 0.00 C ATOM 282 C CYS A 25 -0.844 1.675 0.157 1.00 0.00 C ATOM 283 O CYS A 25 -0.946 2.436 1.127 1.00 0.00 O ATOM 284 CB CYS A 25 -0.141 -0.647 0.676 1.00 0.00 C ATOM 285 SG CYS A 25 0.862 -2.052 0.099 1.00 0.00 S ATOM 0 H CYS A 25 1.488 1.059 1.639 1.00 0.00 H new ATOM 0 HA CYS A 25 0.431 0.464 -0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.054 -0.570 1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.190 -0.844 0.453 1.00 0.00 H new ATOM 290 N THR A 26 -1.622 1.707 -0.850 1.00 0.00 N ATOM 291 CA THR A 26 -2.683 2.625 -0.980 1.00 0.00 C ATOM 292 C THR A 26 -3.971 1.918 -1.298 1.00 0.00 C ATOM 293 O THR A 26 -4.019 0.720 -1.300 1.00 0.00 O ATOM 294 CB THR A 26 -2.357 3.654 -2.032 1.00 0.00 C ATOM 295 OG1 THR A 26 -1.769 3.011 -3.191 1.00 0.00 O ATOM 296 CG2 THR A 26 -1.437 4.723 -1.463 1.00 0.00 C ATOM 0 H THR A 26 -1.535 1.069 -1.641 1.00 0.00 H new ATOM 0 HA THR A 26 -2.814 3.137 -0.027 1.00 0.00 H new ATOM 0 HB THR A 26 -3.278 4.145 -2.348 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.562 3.687 -3.870 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.212 5.458 -2.236 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.928 5.217 -0.625 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.511 4.261 -1.120 1.00 0.00 H new ATOM 304 N ARG A 27 -4.976 2.647 -1.634 1.00 0.00 N ATOM 305 CA ARG A 27 -6.257 2.142 -1.736 1.00 0.00 C ATOM 306 C ARG A 27 -6.603 1.864 -3.156 1.00 0.00 C ATOM 307 O ARG A 27 -6.054 2.471 -4.086 1.00 0.00 O ATOM 308 CB ARG A 27 -7.226 3.168 -1.203 1.00 0.00 C ATOM 309 CG ARG A 27 -7.023 3.549 0.247 1.00 0.00 C ATOM 310 CD ARG A 27 -7.919 4.712 0.639 1.00 0.00 C ATOM 311 NE ARG A 27 -7.659 5.918 -0.178 1.00 0.00 N ATOM 312 CZ ARG A 27 -7.413 7.149 0.295 1.00 0.00 C ATOM 313 NH1 ARG A 27 -7.308 7.346 1.594 1.00 0.00 N ATOM 314 NH2 ARG A 27 -7.258 8.175 -0.542 1.00 0.00 N ATOM 0 H ARG A 27 -4.904 3.642 -1.848 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.314 1.214 -1.167 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.150 4.068 -1.813 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.239 2.785 -1.324 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.236 2.691 0.885 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.980 3.818 0.413 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.963 4.418 0.528 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.765 4.948 1.692 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.668 5.803 -1.191 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.414 6.563 2.239 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.121 8.282 1.954 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.326 8.027 -1.549 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.071 9.108 -0.176 1.00 0.00 H new ATOM 328 N ASN A 28 -7.445 0.930 -3.300 1.00 0.00 N ATOM 329 CA ASN A 28 -8.098 0.624 -4.558 1.00 0.00 C ATOM 330 C ASN A 28 -9.578 0.448 -4.253 1.00 0.00 C ATOM 331 O ASN A 28 -9.962 -0.415 -3.458 1.00 0.00 O ATOM 332 CB ASN A 28 -7.502 -0.629 -5.292 1.00 0.00 C ATOM 333 CG ASN A 28 -7.911 -2.000 -4.728 1.00 0.00 C ATOM 334 OD1 ASN A 28 -8.899 -2.586 -5.157 1.00 0.00 O ATOM 335 ND2 ASN A 28 -7.166 -2.511 -3.791 1.00 0.00 N ATOM 0 H ASN A 28 -7.730 0.318 -2.535 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.932 1.443 -5.258 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.799 -0.586 -6.340 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.415 -0.557 -5.266 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.398 -3.422 -3.394 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.350 -2.001 -3.453 1.00 0.00 H new ATOM 342 N GLY A 29 -10.386 1.354 -4.749 1.00 0.00 N ATOM 343 CA GLY A 29 -11.826 1.295 -4.529 1.00 0.00 C ATOM 344 C GLY A 29 -12.247 1.872 -3.173 1.00 0.00 C ATOM 345 O GLY A 29 -13.319 2.477 -3.051 1.00 0.00 O ATOM 0 H GLY A 29 -10.077 2.147 -5.311 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -12.332 1.842 -5.324 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.156 0.258 -4.595 1.00 0.00 H new ATOM 349 N LEU A 30 -11.391 1.699 -2.179 1.00 0.00 N ATOM 350 CA LEU A 30 -11.633 2.148 -0.821 1.00 0.00 C ATOM 351 C LEU A 30 -11.818 3.652 -0.696 1.00 0.00 C ATOM 352 O LEU A 30 -11.249 4.439 -1.472 1.00 0.00 O ATOM 353 CB LEU A 30 -10.541 1.649 0.135 1.00 0.00 C ATOM 354 CG LEU A 30 -10.611 0.182 0.503 1.00 0.00 C ATOM 355 CD1 LEU A 30 -9.376 -0.224 1.282 1.00 0.00 C ATOM 356 CD2 LEU A 30 -11.854 -0.106 1.333 1.00 0.00 C ATOM 0 H LEU A 30 -10.491 1.233 -2.298 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.584 1.702 -0.531 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -9.569 1.845 -0.319 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -10.589 2.237 1.051 1.00 0.00 H new ATOM 0 HG LEU A 30 -10.661 -0.396 -0.419 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.440 -1.281 1.540 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.489 -0.052 0.673 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -9.310 0.369 2.194 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -11.885 -1.166 1.587 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -11.825 0.485 2.248 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -12.743 0.156 0.759 1.00 0.00 H new ATOM 368 N PRO A 31 -12.619 4.058 0.293 1.00 0.00 N ATOM 369 CA PRO A 31 -12.923 5.446 0.550 1.00 0.00 C ATOM 370 C PRO A 31 -11.769 6.152 1.241 1.00 0.00 C ATOM 371 O PRO A 31 -10.852 5.511 1.789 1.00 0.00 O ATOM 372 CB PRO A 31 -14.155 5.390 1.451 1.00 0.00 C ATOM 373 CG PRO A 31 -14.081 4.078 2.143 1.00 0.00 C ATOM 374 CD PRO A 31 -13.269 3.162 1.272 1.00 0.00 C ATOM 0 HA PRO A 31 -13.096 6.010 -0.367 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -14.155 6.212 2.167 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -15.072 5.475 0.868 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -13.619 4.186 3.124 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -15.079 3.671 2.304 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.532 2.611 1.855 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -13.900 2.424 0.776 1.00 0.00 H new ATOM 382 N VAL A 32 -11.787 7.449 1.207 1.00 0.00 N ATOM 383 CA VAL A 32 -10.723 8.206 1.778 1.00 0.00 C ATOM 384 C VAL A 32 -10.959 8.381 3.269 1.00 0.00 C ATOM 385 O VAL A 32 -11.736 9.235 3.708 1.00 0.00 O ATOM 386 CB VAL A 32 -10.616 9.586 1.145 1.00 0.00 C ATOM 387 CG1 VAL A 32 -9.372 10.303 1.614 1.00 0.00 C ATOM 388 CG2 VAL A 32 -10.700 9.538 -0.376 1.00 0.00 C ATOM 0 H VAL A 32 -12.532 8.005 0.787 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.798 7.660 1.595 1.00 0.00 H new ATOM 0 HB VAL A 32 -11.480 10.160 1.481 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -9.321 11.286 1.146 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -9.405 10.418 2.697 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.492 9.723 1.337 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -10.618 10.548 -0.777 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -9.887 8.926 -0.766 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -11.655 9.105 -0.674 1.00 0.00 H new ATOM 398 N THR A 33 -10.317 7.572 4.015 1.00 0.00 N ATOM 399 CA THR A 33 -10.405 7.608 5.461 1.00 0.00 C ATOM 400 C THR A 33 -9.198 8.357 6.027 1.00 0.00 C ATOM 401 O THR A 33 -9.266 9.004 7.081 1.00 0.00 O ATOM 402 CB THR A 33 -10.456 6.173 6.016 1.00 0.00 C ATOM 403 OG1 THR A 33 -11.398 5.414 5.238 1.00 0.00 O ATOM 404 CG2 THR A 33 -10.899 6.163 7.475 1.00 0.00 C ATOM 0 H THR A 33 -9.699 6.845 3.655 1.00 0.00 H new ATOM 0 HA THR A 33 -11.315 8.129 5.759 1.00 0.00 H new ATOM 0 HB THR A 33 -9.458 5.738 5.955 1.00 0.00 H new ATOM 0 HG1 THR A 33 -11.440 4.496 5.579 1.00 0.00 H new ATOM 0 HG21 THR A 33 -10.926 5.136 7.840 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.196 6.742 8.073 1.00 0.00 H new ATOM 0 HG23 THR A 33 -11.893 6.603 7.556 1.00 0.00 H new TER 412 THR A 33