USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 245 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 9 ASN : amide:sc= -2.41 K(o=-6.5,f=-4.5!) USER MOD Set 1.2: A 13 HIS : no HD1:sc= -4.14! K(o=-6.5!,f=-4.5) USER MOD Set 2.1: A 2 CYS SG : rot 82:sc= -2.81 USER MOD Set 2.2: A 7 CYS SG : rot 43:sc= 0.286 USER MOD Set 2.3: A 25 CYS SG : rot -109:sc= -10.7! USER MOD Set 2.4: A 28 CYS SG : rot -163:sc= 0.373 USER MOD Single : A 1 ILE N :NH3+ -129:sc= -0.059 (180deg=-0.979) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 76:sc= 0.36 USER MOD Single : A 17 GLN : amide:sc= -0.305 X(o=-0.3,f=-0.044) USER MOD Single : A 19 SER OG : rot 178:sc= -2.43! USER MOD Single : A 21 THR OG1 : rot -57:sc= 0.891 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -169:sc= -0.171 (180deg=-0.602) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 7.618 2.744 6.536 1.00 0.00 N ATOM 2 CA ILE A 1 8.151 2.653 5.144 1.00 0.00 C ATOM 3 C ILE A 1 7.576 1.437 4.348 1.00 0.00 C ATOM 4 O ILE A 1 6.888 0.580 4.903 1.00 0.00 O ATOM 5 CB ILE A 1 9.708 2.866 5.111 1.00 0.00 C ATOM 6 CG1 ILE A 1 10.281 3.968 6.045 1.00 0.00 C ATOM 7 CG2 ILE A 1 10.343 2.997 3.701 1.00 0.00 C ATOM 8 CD1 ILE A 1 11.112 3.321 7.166 1.00 0.00 C ATOM 0 H1 ILE A 1 7.260 3.705 6.708 1.00 0.00 H new ATOM 0 H2 ILE A 1 6.845 2.059 6.657 1.00 0.00 H new ATOM 0 H3 ILE A 1 8.378 2.531 7.213 1.00 0.00 H new ATOM 0 HA ILE A 1 7.767 3.492 4.564 1.00 0.00 H new ATOM 0 HB ILE A 1 10.018 1.908 5.528 1.00 0.00 H new ATOM 0 HG12 ILE A 1 10.901 4.657 5.472 1.00 0.00 H new ATOM 0 HG13 ILE A 1 9.467 4.553 6.474 1.00 0.00 H new ATOM 0 HG21 ILE A 1 11.419 3.140 3.798 1.00 0.00 H new ATOM 0 HG22 ILE A 1 10.148 2.090 3.129 1.00 0.00 H new ATOM 0 HG23 ILE A 1 9.908 3.853 3.184 1.00 0.00 H new ATOM 0 HD11 ILE A 1 11.511 4.098 7.818 1.00 0.00 H new ATOM 0 HD12 ILE A 1 10.479 2.650 7.747 1.00 0.00 H new ATOM 0 HD13 ILE A 1 11.935 2.756 6.729 1.00 0.00 H new ATOM 21 N CYS A 2 7.969 1.278 3.079 1.00 0.00 N ATOM 22 CA CYS A 2 7.581 0.093 2.264 1.00 0.00 C ATOM 23 C CYS A 2 8.249 -0.195 0.876 1.00 0.00 C ATOM 24 O CYS A 2 8.036 0.538 -0.090 1.00 0.00 O ATOM 25 CB CYS A 2 6.058 0.090 2.171 1.00 0.00 C ATOM 26 SG CYS A 2 5.381 1.701 1.696 1.00 0.00 S ATOM 0 H CYS A 2 8.556 1.949 2.583 1.00 0.00 H new ATOM 0 HA CYS A 2 8.009 -0.745 2.813 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.744 -0.659 1.444 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.640 -0.205 3.134 1.00 0.00 H new ATOM 0 HG CYS A 2 5.457 1.840 0.406 1.00 0.00 H new ATOM 32 N GLU A 3 9.167 -1.163 0.802 1.00 0.00 N ATOM 33 CA GLU A 3 9.456 -1.917 -0.451 1.00 0.00 C ATOM 34 C GLU A 3 8.338 -2.825 -1.064 1.00 0.00 C ATOM 35 O GLU A 3 7.311 -3.064 -0.410 1.00 0.00 O ATOM 36 CB GLU A 3 10.810 -2.646 -0.220 1.00 0.00 C ATOM 37 CG GLU A 3 11.069 -3.916 -1.076 1.00 0.00 C ATOM 38 CD GLU A 3 12.525 -4.371 -1.077 1.00 0.00 C ATOM 39 OE1 GLU A 3 12.885 -5.509 -1.356 1.00 0.00 O ATOM 40 OE2 GLU A 3 13.381 -3.376 -0.725 1.00 0.00 O ATOM 0 H GLU A 3 9.735 -1.455 1.597 1.00 0.00 H new ATOM 0 HA GLU A 3 9.506 -1.185 -1.257 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.616 -1.937 -0.410 1.00 0.00 H new ATOM 0 HB3 GLU A 3 10.872 -2.925 0.832 1.00 0.00 H new ATOM 0 HG2 GLU A 3 10.445 -4.728 -0.703 1.00 0.00 H new ATOM 0 HG3 GLU A 3 10.758 -3.721 -2.102 1.00 0.00 H new ATOM 48 N GLU A 4 8.414 -3.229 -2.338 1.00 0.00 N ATOM 49 CA GLU A 4 7.184 -3.566 -3.119 1.00 0.00 C ATOM 50 C GLU A 4 6.615 -5.012 -3.110 1.00 0.00 C ATOM 51 O GLU A 4 5.401 -5.114 -3.403 1.00 0.00 O ATOM 52 CB GLU A 4 7.397 -2.972 -4.538 1.00 0.00 C ATOM 53 CG GLU A 4 6.150 -2.353 -5.227 1.00 0.00 C ATOM 54 CD GLU A 4 6.096 -2.592 -6.733 1.00 0.00 C ATOM 55 OE1 GLU A 4 6.328 -1.728 -7.570 1.00 0.00 O ATOM 56 OE2 GLU A 4 5.773 -3.875 -7.044 1.00 0.00 O ATOM 0 H GLU A 4 9.287 -3.334 -2.855 1.00 0.00 H new ATOM 0 HA GLU A 4 6.352 -3.114 -2.579 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.167 -2.203 -4.474 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.786 -3.760 -5.182 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.251 -2.767 -4.770 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.138 -1.280 -5.038 1.00 0.00 H new ATOM 64 N PRO A 5 7.219 -6.098 -2.628 1.00 0.00 N ATOM 65 CA PRO A 5 6.410 -7.188 -2.036 1.00 0.00 C ATOM 66 C PRO A 5 5.921 -6.955 -0.552 1.00 0.00 C ATOM 67 O PRO A 5 5.275 -7.808 0.051 1.00 0.00 O ATOM 68 CB PRO A 5 7.370 -8.353 -2.203 1.00 0.00 C ATOM 69 CG PRO A 5 8.750 -7.732 -1.955 1.00 0.00 C ATOM 70 CD PRO A 5 8.667 -6.317 -2.534 1.00 0.00 C ATOM 0 HA PRO A 5 5.440 -7.318 -2.516 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.157 -9.151 -1.492 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.301 -8.788 -3.200 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.985 -7.708 -0.891 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.535 -8.311 -2.442 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.147 -5.584 -1.886 1.00 0.00 H new ATOM 0 HD3 PRO A 5 9.152 -6.248 -3.508 1.00 0.00 H new ATOM 78 N THR A 6 6.123 -5.733 -0.052 1.00 0.00 N ATOM 79 CA THR A 6 5.525 -5.180 1.194 1.00 0.00 C ATOM 80 C THR A 6 4.250 -4.367 0.771 1.00 0.00 C ATOM 81 O THR A 6 3.195 -4.542 1.369 1.00 0.00 O ATOM 82 CB THR A 6 6.537 -4.421 2.106 1.00 0.00 C ATOM 83 OG1 THR A 6 7.840 -4.985 2.001 1.00 0.00 O ATOM 84 CG2 THR A 6 6.193 -4.484 3.604 1.00 0.00 C ATOM 0 H THR A 6 6.734 -5.061 -0.517 1.00 0.00 H new ATOM 0 HA THR A 6 5.220 -5.988 1.860 1.00 0.00 H new ATOM 0 HB THR A 6 6.489 -3.390 1.754 1.00 0.00 H new ATOM 0 HG1 THR A 6 8.458 -4.492 2.580 1.00 0.00 H new ATOM 0 HG21 THR A 6 6.942 -3.934 4.173 1.00 0.00 H new ATOM 0 HG22 THR A 6 5.212 -4.040 3.771 1.00 0.00 H new ATOM 0 HG23 THR A 6 6.181 -5.524 3.931 1.00 0.00 H new ATOM 92 N CYS A 7 4.407 -3.412 -0.135 1.00 0.00 N ATOM 93 CA CYS A 7 3.315 -2.671 -0.954 1.00 0.00 C ATOM 94 C CYS A 7 2.115 -3.380 -1.771 1.00 0.00 C ATOM 95 O CYS A 7 1.079 -2.838 -1.766 1.00 0.00 O ATOM 96 CB CYS A 7 3.961 -1.627 -1.823 1.00 0.00 C ATOM 97 SG CYS A 7 5.410 -0.721 -1.251 1.00 0.00 S ATOM 0 H CYS A 7 5.339 -3.073 -0.373 1.00 0.00 H new ATOM 0 HA CYS A 7 2.720 -2.333 -0.106 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.236 -2.114 -2.759 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.195 -0.889 -2.061 1.00 0.00 H new ATOM 0 HG CYS A 7 6.234 -1.542 -0.671 1.00 0.00 H new ATOM 103 N ARG A 8 2.532 -4.491 -2.297 1.00 0.00 N ATOM 104 CA ARG A 8 1.593 -5.560 -2.714 1.00 0.00 C ATOM 105 C ARG A 8 0.718 -6.119 -1.521 1.00 0.00 C ATOM 106 O ARG A 8 -0.510 -6.125 -1.562 1.00 0.00 O ATOM 107 CB ARG A 8 2.293 -6.583 -3.619 1.00 0.00 C ATOM 108 CG ARG A 8 1.900 -8.077 -3.495 1.00 0.00 C ATOM 109 CD ARG A 8 2.195 -8.936 -4.734 1.00 0.00 C ATOM 110 NE ARG A 8 1.465 -10.228 -4.674 1.00 0.00 N ATOM 111 CZ ARG A 8 1.852 -11.300 -3.989 1.00 0.00 C ATOM 112 NH1 ARG A 8 2.997 -11.415 -3.383 1.00 0.00 N ATOM 113 NH2 ARG A 8 1.040 -12.294 -3.934 1.00 0.00 N ATOM 0 H ARG A 8 3.515 -4.709 -2.460 1.00 0.00 H new ATOM 0 HA ARG A 8 0.823 -5.130 -3.355 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.123 -6.281 -4.652 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.365 -6.507 -3.437 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.427 -8.505 -2.642 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.834 -8.139 -3.275 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.906 -8.393 -5.634 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.267 -9.123 -4.804 1.00 0.00 H new ATOM 0 HE ARG A 8 0.595 -10.299 -5.202 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.670 -10.649 -3.414 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.222 -12.271 -2.876 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.137 -12.242 -4.406 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.298 -13.136 -3.419 1.00 0.00 H new ATOM 126 N ASN A 9 1.408 -6.429 -0.419 1.00 0.00 N ATOM 127 CA ASN A 9 0.905 -6.387 0.977 1.00 0.00 C ATOM 128 C ASN A 9 0.126 -5.090 1.442 1.00 0.00 C ATOM 129 O ASN A 9 -0.796 -5.245 2.237 1.00 0.00 O ATOM 130 CB ASN A 9 2.066 -6.913 1.884 1.00 0.00 C ATOM 131 CG ASN A 9 2.196 -6.286 3.272 1.00 0.00 C ATOM 132 OD1 ASN A 9 1.227 -5.866 3.892 1.00 0.00 O ATOM 133 ND2 ASN A 9 3.381 -6.206 3.818 1.00 0.00 N ATOM 0 H ASN A 9 2.381 -6.732 -0.468 1.00 0.00 H new ATOM 0 HA ASN A 9 0.046 -7.051 1.075 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.939 -7.989 2.008 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.006 -6.762 1.354 1.00 0.00 H new ATOM 0 HD21 ASN A 9 3.488 -5.798 4.747 1.00 0.00 H new ATOM 0 HD22 ASN A 9 4.199 -6.551 3.315 1.00 0.00 H new ATOM 140 N ARG A 10 0.533 -3.868 1.114 1.00 0.00 N ATOM 141 CA ARG A 10 -0.059 -2.482 1.282 1.00 0.00 C ATOM 142 C ARG A 10 -1.131 -1.887 0.197 1.00 0.00 C ATOM 143 O ARG A 10 -1.839 -1.005 0.568 1.00 0.00 O ATOM 144 CB ARG A 10 0.966 -1.461 1.773 1.00 0.00 C ATOM 145 CG ARG A 10 2.050 -1.910 2.780 1.00 0.00 C ATOM 146 CD ARG A 10 2.703 -0.770 3.583 1.00 0.00 C ATOM 147 NE ARG A 10 2.942 -1.174 4.992 1.00 0.00 N ATOM 148 CZ ARG A 10 2.990 -0.341 6.029 1.00 0.00 C ATOM 149 NH1 ARG A 10 2.724 0.930 5.965 1.00 0.00 N ATOM 150 NH2 ARG A 10 3.334 -0.827 7.166 1.00 0.00 N ATOM 0 H ARG A 10 1.434 -3.781 0.644 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.774 -2.689 2.078 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.477 -1.060 0.897 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.417 -0.636 2.227 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.605 -2.618 3.479 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.829 -2.445 2.238 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.648 -0.488 3.117 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.061 0.110 3.558 1.00 0.00 H new ATOM 0 HE ARG A 10 3.080 -2.167 5.180 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.457 1.351 5.075 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.782 1.506 6.805 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.558 -1.818 7.250 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.383 -0.222 7.986 1.00 0.00 H new ATOM 163 N THR A 11 -0.945 -2.443 -0.921 1.00 0.00 N ATOM 164 CA THR A 11 -1.926 -2.641 -2.022 1.00 0.00 C ATOM 165 C THR A 11 -3.233 -3.387 -1.505 1.00 0.00 C ATOM 166 O THR A 11 -4.311 -2.995 -1.832 1.00 0.00 O ATOM 167 CB THR A 11 -1.211 -3.347 -3.164 1.00 0.00 C ATOM 168 OG1 THR A 11 -0.383 -2.511 -3.961 1.00 0.00 O ATOM 169 CG2 THR A 11 -2.226 -4.008 -4.134 1.00 0.00 C ATOM 0 H THR A 11 -0.032 -2.826 -1.165 1.00 0.00 H new ATOM 0 HA THR A 11 -2.294 -1.686 -2.397 1.00 0.00 H new ATOM 0 HB THR A 11 -0.580 -4.077 -2.657 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.446 -2.314 -3.477 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.687 -4.505 -4.941 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.824 -4.740 -3.591 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.881 -3.243 -4.552 1.00 0.00 H new ATOM 177 N ARG A 12 -2.877 -4.399 -0.742 1.00 0.00 N ATOM 178 CA ARG A 12 -3.604 -5.240 0.274 1.00 0.00 C ATOM 179 C ARG A 12 -4.232 -4.528 1.516 1.00 0.00 C ATOM 180 O ARG A 12 -5.413 -4.681 1.814 1.00 0.00 O ATOM 181 CB ARG A 12 -2.579 -6.448 0.510 1.00 0.00 C ATOM 182 CG ARG A 12 -2.593 -7.261 1.793 1.00 0.00 C ATOM 183 CD ARG A 12 -2.976 -6.457 3.074 1.00 0.00 C ATOM 184 NE ARG A 12 -3.202 -7.357 4.226 1.00 0.00 N ATOM 185 CZ ARG A 12 -4.324 -8.024 4.480 1.00 0.00 C ATOM 186 NH1 ARG A 12 -5.396 -7.970 3.746 1.00 0.00 N ATOM 187 NH2 ARG A 12 -4.342 -8.781 5.517 1.00 0.00 N ATOM 0 H ARG A 12 -1.914 -4.729 -0.810 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.572 -5.589 -0.085 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.722 -7.150 -0.312 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.575 -6.036 0.407 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.295 -8.086 1.676 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.606 -7.701 1.939 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.182 -5.750 3.313 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.877 -5.873 2.884 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.430 -7.476 4.882 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.413 -7.386 2.910 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.220 -8.512 4.006 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.515 -8.853 6.110 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.183 -9.310 5.748 1.00 0.00 H new ATOM 200 N HIS A 13 -3.385 -3.819 2.247 1.00 0.00 N ATOM 201 CA HIS A 13 -3.515 -2.493 2.981 1.00 0.00 C ATOM 202 C HIS A 13 -4.103 -1.245 2.153 1.00 0.00 C ATOM 203 O HIS A 13 -4.813 -0.394 2.620 1.00 0.00 O ATOM 204 CB HIS A 13 -2.420 -2.148 4.035 1.00 0.00 C ATOM 205 CG HIS A 13 -1.853 -3.342 4.795 1.00 0.00 C ATOM 206 ND1 HIS A 13 -0.543 -3.420 5.247 1.00 0.00 N ATOM 207 CD2 HIS A 13 -2.588 -4.462 5.217 1.00 0.00 C ATOM 208 CE1 HIS A 13 -0.616 -4.600 5.941 1.00 0.00 C ATOM 209 NE2 HIS A 13 -1.788 -5.308 5.960 1.00 0.00 N ATOM 0 H HIS A 13 -2.442 -4.183 2.381 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.360 -2.744 3.622 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -1.601 -1.636 3.530 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.840 -1.445 4.755 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.630 -4.637 4.993 1.00 0.00 H new ATOM 0 HE1 HIS A 13 0.249 -4.970 6.471 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -2.007 -6.203 6.397 1.00 0.00 H new ATOM 217 N LEU A 14 -3.814 -1.411 0.911 1.00 0.00 N ATOM 218 CA LEU A 14 -4.797 -0.811 -0.058 1.00 0.00 C ATOM 219 C LEU A 14 -6.310 -1.250 0.063 1.00 0.00 C ATOM 220 O LEU A 14 -7.061 -0.322 0.371 1.00 0.00 O ATOM 221 CB LEU A 14 -4.141 -0.651 -1.486 1.00 0.00 C ATOM 222 CG LEU A 14 -5.201 -0.396 -2.570 1.00 0.00 C ATOM 223 CD1 LEU A 14 -5.473 1.081 -2.829 1.00 0.00 C ATOM 224 CD2 LEU A 14 -4.939 -1.051 -3.910 1.00 0.00 C ATOM 0 H LEU A 14 -3.005 -1.897 0.523 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.994 0.210 0.268 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.430 0.175 -1.470 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.578 -1.551 -1.731 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.075 -0.870 -2.123 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.231 1.181 -3.606 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.828 1.552 -1.912 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.554 1.569 -3.155 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.747 -0.806 -4.599 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.995 -0.687 -4.314 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.886 -2.132 -3.782 1.00 0.00 H new ATOM 236 N PRO A 15 -6.720 -2.471 -0.008 1.00 0.00 N ATOM 237 CA PRO A 15 -8.022 -2.687 0.787 1.00 0.00 C ATOM 238 C PRO A 15 -8.155 -2.394 2.307 1.00 0.00 C ATOM 239 O PRO A 15 -9.097 -2.687 2.999 1.00 0.00 O ATOM 240 CB PRO A 15 -8.152 -4.210 0.587 1.00 0.00 C ATOM 241 CG PRO A 15 -7.896 -4.316 -0.905 1.00 0.00 C ATOM 242 CD PRO A 15 -6.550 -3.514 -0.999 1.00 0.00 C ATOM 0 HA PRO A 15 -8.758 -1.969 0.425 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.423 -4.769 1.173 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -9.138 -4.582 0.866 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.792 -5.348 -1.239 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.692 -3.867 -1.499 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -5.689 -4.144 -0.777 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.395 -3.102 -1.996 1.00 0.00 H new ATOM 250 N LEU A 16 -6.988 -1.908 2.791 1.00 0.00 N ATOM 251 CA LEU A 16 -7.019 -1.025 3.980 1.00 0.00 C ATOM 252 C LEU A 16 -7.416 0.474 3.690 1.00 0.00 C ATOM 253 O LEU A 16 -6.809 1.426 4.171 1.00 0.00 O ATOM 254 CB LEU A 16 -5.781 -1.291 4.882 1.00 0.00 C ATOM 255 CG LEU A 16 -5.956 -0.906 6.364 1.00 0.00 C ATOM 256 CD1 LEU A 16 -6.290 -2.109 7.241 1.00 0.00 C ATOM 257 CD2 LEU A 16 -4.743 -0.250 6.995 1.00 0.00 C ATOM 0 H LEU A 16 -6.063 -2.097 2.404 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.875 -1.302 4.595 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.531 -2.350 4.825 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.932 -0.741 4.478 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.777 -0.190 6.329 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.403 -1.785 8.276 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.221 -2.562 6.899 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.485 -2.841 7.176 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.958 -0.014 8.037 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.894 -0.931 6.945 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.505 0.668 6.457 1.00 0.00 H new ATOM 269 N GLN A 17 -8.373 0.616 2.756 1.00 0.00 N ATOM 270 CA GLN A 17 -8.747 1.840 2.013 1.00 0.00 C ATOM 271 C GLN A 17 -9.655 2.915 2.690 1.00 0.00 C ATOM 272 O GLN A 17 -10.842 3.031 2.389 1.00 0.00 O ATOM 273 CB GLN A 17 -9.210 1.431 0.582 1.00 0.00 C ATOM 274 CG GLN A 17 -10.356 0.378 0.487 1.00 0.00 C ATOM 275 CD GLN A 17 -11.754 0.964 0.306 1.00 0.00 C ATOM 276 OE1 GLN A 17 -12.718 0.570 0.953 1.00 0.00 O ATOM 277 NE2 GLN A 17 -11.914 1.918 -0.575 1.00 0.00 N ATOM 0 H GLN A 17 -8.950 -0.178 2.478 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.830 2.428 1.987 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -9.532 2.331 0.059 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.346 1.042 0.044 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -10.147 -0.290 -0.348 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -10.347 -0.230 1.392 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -11.116 2.251 -1.117 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -12.836 2.329 -0.720 1.00 0.00 H new ATOM 286 N PHE A 18 -9.049 3.794 3.475 1.00 0.00 N ATOM 287 CA PHE A 18 -9.127 5.264 3.475 1.00 0.00 C ATOM 288 C PHE A 18 -8.732 6.009 2.134 1.00 0.00 C ATOM 289 O PHE A 18 -9.175 7.101 1.804 1.00 0.00 O ATOM 290 CB PHE A 18 -8.107 5.725 4.552 1.00 0.00 C ATOM 291 CG PHE A 18 -8.413 6.125 5.970 1.00 0.00 C ATOM 292 CD1 PHE A 18 -9.300 7.162 6.233 1.00 0.00 C ATOM 293 CD2 PHE A 18 -7.973 5.269 6.990 1.00 0.00 C ATOM 294 CE1 PHE A 18 -9.687 7.408 7.540 1.00 0.00 C ATOM 295 CE2 PHE A 18 -8.366 5.523 8.291 1.00 0.00 C ATOM 296 CZ PHE A 18 -9.216 6.597 8.577 1.00 0.00 C ATOM 0 H PHE A 18 -8.421 3.469 4.210 1.00 0.00 H new ATOM 0 HA PHE A 18 -10.174 5.517 3.642 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -7.380 4.916 4.629 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -7.589 6.579 4.115 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -9.684 7.770 5.427 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.338 4.426 6.763 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -10.354 8.228 7.759 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.015 4.889 9.091 1.00 0.00 H new ATOM 0 HZ PHE A 18 -9.508 6.799 9.597 1.00 0.00 H new ATOM 306 N SER A 19 -7.966 5.244 1.309 1.00 0.00 N ATOM 307 CA SER A 19 -7.278 5.589 0.047 1.00 0.00 C ATOM 308 C SER A 19 -7.726 4.568 -1.053 1.00 0.00 C ATOM 309 O SER A 19 -7.716 3.357 -0.841 1.00 0.00 O ATOM 310 CB SER A 19 -5.750 5.696 0.275 1.00 0.00 C ATOM 311 OG SER A 19 -5.295 5.672 1.633 1.00 0.00 O ATOM 0 H SER A 19 -7.802 4.265 1.543 1.00 0.00 H new ATOM 0 HA SER A 19 -7.563 6.577 -0.315 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.269 4.876 -0.259 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.402 6.622 -0.183 1.00 0.00 H new ATOM 0 HG SER A 19 -4.316 5.712 1.651 1.00 0.00 H new ATOM 317 N ARG A 20 -8.253 5.067 -2.174 1.00 0.00 N ATOM 318 CA ARG A 20 -8.178 4.379 -3.493 1.00 0.00 C ATOM 319 C ARG A 20 -6.971 4.858 -4.374 1.00 0.00 C ATOM 320 O ARG A 20 -7.143 5.471 -5.426 1.00 0.00 O ATOM 321 CB ARG A 20 -9.560 4.311 -4.166 1.00 0.00 C ATOM 322 CG ARG A 20 -9.693 3.467 -5.463 1.00 0.00 C ATOM 323 CD ARG A 20 -9.390 1.965 -5.264 1.00 0.00 C ATOM 324 NE ARG A 20 -9.823 1.172 -6.440 1.00 0.00 N ATOM 325 CZ ARG A 20 -9.935 -0.152 -6.478 1.00 0.00 C ATOM 326 NH1 ARG A 20 -9.814 -0.933 -5.445 1.00 0.00 N ATOM 327 NH2 ARG A 20 -10.191 -0.694 -7.614 1.00 0.00 N ATOM 0 H ARG A 20 -8.747 5.959 -2.207 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.919 3.333 -3.329 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.269 3.918 -3.437 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.871 5.330 -4.396 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.705 3.575 -5.853 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.016 3.868 -6.217 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.321 1.825 -5.101 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.899 1.604 -4.370 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.054 1.685 -7.291 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.620 -0.536 -4.526 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.914 -1.942 -5.554 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.300 -0.111 -8.444 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.285 -1.707 -7.686 1.00 0.00 H new ATOM 340 N THR A 21 -5.757 4.495 -3.962 1.00 0.00 N ATOM 341 CA THR A 21 -4.525 5.257 -4.301 1.00 0.00 C ATOM 342 C THR A 21 -4.435 6.645 -3.555 1.00 0.00 C ATOM 343 O THR A 21 -3.996 7.657 -4.093 1.00 0.00 O ATOM 344 CB THR A 21 -4.283 5.268 -5.819 1.00 0.00 C ATOM 345 OG1 THR A 21 -4.837 6.399 -6.483 1.00 0.00 O ATOM 346 CG2 THR A 21 -4.937 4.015 -6.466 1.00 0.00 C ATOM 0 H THR A 21 -5.585 3.671 -3.386 1.00 0.00 H new ATOM 0 HA THR A 21 -3.661 4.730 -3.897 1.00 0.00 H new ATOM 0 HB THR A 21 -3.200 5.289 -5.936 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.799 6.447 -6.300 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.762 4.028 -7.542 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.498 3.114 -6.038 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.010 4.024 -6.272 1.00 0.00 H new ATOM 354 N GLY A 22 -4.736 6.602 -2.243 1.00 0.00 N ATOM 355 CA GLY A 22 -4.645 7.769 -1.328 1.00 0.00 C ATOM 356 C GLY A 22 -3.615 7.711 -0.160 1.00 0.00 C ATOM 357 O GLY A 22 -3.835 8.476 0.783 1.00 0.00 O ATOM 0 H GLY A 22 -5.053 5.751 -1.779 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.415 8.648 -1.931 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.632 7.929 -0.894 1.00 0.00 H new ATOM 361 N PRO A 23 -2.508 6.915 -0.116 1.00 0.00 N ATOM 362 CA PRO A 23 -1.952 6.077 -1.239 1.00 0.00 C ATOM 363 C PRO A 23 -1.689 4.544 -1.082 1.00 0.00 C ATOM 364 O PRO A 23 -0.702 4.191 -0.374 1.00 0.00 O ATOM 365 CB PRO A 23 -0.609 6.865 -1.287 1.00 0.00 C ATOM 366 CG PRO A 23 -0.156 6.932 0.174 1.00 0.00 C ATOM 367 CD PRO A 23 -1.463 7.095 0.939 1.00 0.00 C ATOM 0 HA PRO A 23 -2.637 5.993 -2.083 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.128 6.357 -1.909 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.747 7.861 -1.706 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.375 6.028 0.472 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.519 7.770 0.348 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.560 6.353 1.731 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -1.533 8.075 1.410 1.00 0.00 H new ATOM 375 N LEU A 24 -2.335 3.580 -1.754 1.00 0.00 N ATOM 376 CA LEU A 24 -1.958 2.138 -1.556 1.00 0.00 C ATOM 377 C LEU A 24 -1.936 1.104 -2.713 1.00 0.00 C ATOM 378 O LEU A 24 -2.821 1.003 -3.527 1.00 0.00 O ATOM 379 CB LEU A 24 -2.706 1.575 -0.309 1.00 0.00 C ATOM 380 CG LEU A 24 -3.141 2.521 0.824 1.00 0.00 C ATOM 381 CD1 LEU A 24 -4.532 3.105 0.627 1.00 0.00 C ATOM 382 CD2 LEU A 24 -3.172 1.817 2.180 1.00 0.00 C ATOM 0 H LEU A 24 -3.093 3.742 -2.417 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.879 2.241 -1.439 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.602 1.070 -0.670 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.066 0.812 0.135 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.394 3.314 0.799 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.773 3.762 1.463 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.559 3.675 -0.302 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.262 2.297 0.579 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.484 2.523 2.949 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.876 0.986 2.143 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.177 1.439 2.417 1.00 0.00 H new ATOM 394 N CYS A 25 -0.843 0.334 -2.791 1.00 0.00 N ATOM 395 CA CYS A 25 0.573 0.728 -2.526 1.00 0.00 C ATOM 396 C CYS A 25 1.568 0.909 -3.694 1.00 0.00 C ATOM 397 O CYS A 25 2.625 1.425 -3.287 1.00 0.00 O ATOM 398 CB CYS A 25 1.083 -0.164 -1.290 1.00 0.00 C ATOM 399 SG CYS A 25 2.152 1.078 -0.311 1.00 0.00 S ATOM 0 H CYS A 25 -0.914 -0.648 -3.057 1.00 0.00 H new ATOM 0 HA CYS A 25 0.553 1.789 -2.277 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.254 -0.546 -0.694 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.661 -1.026 -1.621 1.00 0.00 H new ATOM 0 HG CYS A 25 3.407 0.761 -0.433 1.00 0.00 H new ATOM 405 N PRO A 26 1.314 0.828 -4.940 1.00 0.00 N ATOM 406 CA PRO A 26 1.883 1.893 -5.824 1.00 0.00 C ATOM 407 C PRO A 26 1.064 3.216 -5.862 1.00 0.00 C ATOM 408 O PRO A 26 1.260 4.044 -6.762 1.00 0.00 O ATOM 409 CB PRO A 26 1.922 1.112 -7.112 1.00 0.00 C ATOM 410 CG PRO A 26 0.444 0.591 -7.093 1.00 0.00 C ATOM 411 CD PRO A 26 0.127 0.266 -5.618 1.00 0.00 C ATOM 0 HA PRO A 26 2.841 2.307 -5.510 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.143 1.733 -7.980 1.00 0.00 H new ATOM 0 HB3 PRO A 26 2.657 0.307 -7.100 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.240 1.345 -7.482 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.334 -0.294 -7.720 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -0.799 0.734 -5.283 1.00 0.00 H new ATOM 0 HD3 PRO A 26 0.023 -0.805 -5.446 1.00 0.00 H new ATOM 419 N ALA A 27 0.191 3.486 -4.893 1.00 0.00 N ATOM 420 CA ALA A 27 0.017 4.908 -4.462 1.00 0.00 C ATOM 421 C ALA A 27 1.186 5.340 -3.501 1.00 0.00 C ATOM 422 O ALA A 27 1.318 6.522 -3.182 1.00 0.00 O ATOM 423 CB ALA A 27 -1.407 5.025 -3.892 1.00 0.00 C ATOM 0 H ALA A 27 -0.384 2.799 -4.405 1.00 0.00 H new ATOM 0 HA ALA A 27 0.096 5.620 -5.284 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.584 6.049 -3.562 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.131 4.762 -4.664 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.517 4.347 -3.046 1.00 0.00 H new ATOM 429 N CYS A 28 2.150 4.458 -3.127 1.00 0.00 N ATOM 430 CA CYS A 28 2.869 4.660 -1.839 1.00 0.00 C ATOM 431 C CYS A 28 3.833 5.895 -1.766 1.00 0.00 C ATOM 432 O CYS A 28 4.776 6.014 -2.553 1.00 0.00 O ATOM 433 CB CYS A 28 3.455 3.331 -1.328 1.00 0.00 C ATOM 434 SG CYS A 28 5.165 3.020 -1.881 1.00 0.00 S ATOM 0 H CYS A 28 2.437 3.641 -3.666 1.00 0.00 H new ATOM 0 HA CYS A 28 2.112 4.972 -1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.429 3.328 -0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.820 2.511 -1.664 1.00 0.00 H new ATOM 0 HG CYS A 28 5.452 1.763 -1.718 1.00 0.00 H new ATOM 440 N MET A 29 3.524 6.895 -0.937 1.00 0.00 N ATOM 441 CA MET A 29 4.499 7.942 -0.529 1.00 0.00 C ATOM 442 C MET A 29 5.194 7.653 0.848 1.00 0.00 C ATOM 443 O MET A 29 4.839 8.202 1.889 1.00 0.00 O ATOM 444 CB MET A 29 3.755 9.301 -0.652 1.00 0.00 C ATOM 445 CG MET A 29 3.547 9.813 -2.095 1.00 0.00 C ATOM 446 SD MET A 29 4.959 10.786 -2.667 1.00 0.00 S ATOM 447 CE MET A 29 4.441 11.163 -4.350 1.00 0.00 C ATOM 0 H MET A 29 2.599 7.013 -0.524 1.00 0.00 H new ATOM 0 HA MET A 29 5.367 7.959 -1.187 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.780 9.207 -0.174 1.00 0.00 H new ATOM 0 HB3 MET A 29 4.313 10.053 -0.094 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.394 8.966 -2.764 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.644 10.421 -2.139 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.208 11.762 -4.841 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.296 10.235 -4.903 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.505 11.721 -4.326 1.00 0.00 H new ATOM 457 N LYS A 30 6.102 6.661 0.856 1.00 0.00 N ATOM 458 CA LYS A 30 6.877 6.201 2.041 1.00 0.00 C ATOM 459 C LYS A 30 8.412 6.402 1.808 1.00 0.00 C ATOM 460 O LYS A 30 8.823 7.302 1.070 1.00 0.00 O ATOM 461 CB LYS A 30 6.452 4.752 2.465 1.00 0.00 C ATOM 462 CG LYS A 30 5.069 4.593 3.161 1.00 0.00 C ATOM 463 CD LYS A 30 3.836 4.747 2.232 1.00 0.00 C ATOM 464 CE LYS A 30 2.503 5.161 2.901 1.00 0.00 C ATOM 465 NZ LYS A 30 2.574 5.050 4.373 1.00 0.00 N ATOM 0 H LYS A 30 6.330 6.134 0.013 1.00 0.00 H new ATOM 0 HA LYS A 30 6.635 6.823 2.903 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.456 4.124 1.574 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.215 4.358 3.136 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.028 3.610 3.631 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.996 5.331 3.959 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.077 5.487 1.469 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.678 3.799 1.718 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.260 6.187 2.624 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.696 4.530 2.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.620 5.153 4.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.961 4.120 4.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.190 5.799 4.748 1.00 0.00 H new ATOM 478 N ALA A 31 9.276 5.664 2.511 1.00 0.00 N ATOM 479 CA ALA A 31 10.751 5.848 2.398 1.00 0.00 C ATOM 480 C ALA A 31 11.426 4.872 1.381 1.00 0.00 C ATOM 481 O ALA A 31 10.870 3.920 0.836 1.00 0.00 O ATOM 482 CB ALA A 31 11.297 5.734 3.834 1.00 0.00 C ATOM 0 H ALA A 31 8.995 4.933 3.165 1.00 0.00 H new ATOM 0 HA ALA A 31 10.992 6.823 1.974 1.00 0.00 H new ATOM 0 HB1 ALA A 31 12.380 5.860 3.823 1.00 0.00 H new ATOM 0 HB2 ALA A 31 10.848 6.508 4.457 1.00 0.00 H new ATOM 0 HB3 ALA A 31 11.050 4.753 4.240 1.00 0.00 H new TER 488 ALA A 31