USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 248 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 6 HIS : no HD1:sc= -1.75 X(o=-4.3,f=-3.9) USER MOD Set 1.2: A 7 ASN : amide:sc= -2.55 K(o=-4.3,f=-9.6!) USER MOD Single : A 11 ASN : amide:sc= -3.35! K(o=-3.4!,f=-1.6) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= -0.367 USER MOD Single : A 32 SER OG : rot 180:sc= -0.145 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 3 6.534 -5.654 6.937 1.00 0.00 N ATOM 17 CA CYS A 3 5.656 -5.261 5.802 1.00 0.00 C ATOM 18 C CYS A 3 4.302 -4.823 6.345 1.00 0.00 C ATOM 19 O CYS A 3 4.135 -4.552 7.516 1.00 0.00 O ATOM 20 CB CYS A 3 5.443 -6.436 4.838 1.00 0.00 C ATOM 21 SG CYS A 3 6.533 -7.814 5.261 1.00 0.00 S ATOM 0 HA CYS A 3 6.137 -4.445 5.262 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.404 -6.762 4.878 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.636 -6.113 3.815 1.00 0.00 H new ATOM 26 N LEU A 4 3.345 -4.744 5.482 1.00 0.00 N ATOM 27 CA LEU A 4 1.994 -4.321 5.872 1.00 0.00 C ATOM 28 C LEU A 4 1.036 -5.520 5.770 1.00 0.00 C ATOM 29 O LEU A 4 0.887 -6.087 4.710 1.00 0.00 O ATOM 30 CB LEU A 4 1.554 -3.248 4.877 1.00 0.00 C ATOM 31 CG LEU A 4 1.980 -1.802 5.271 1.00 0.00 C ATOM 32 CD1 LEU A 4 2.692 -1.727 6.630 1.00 0.00 C ATOM 33 CD2 LEU A 4 2.926 -1.250 4.197 1.00 0.00 C ATOM 0 H LEU A 4 3.450 -4.963 4.491 1.00 0.00 H new ATOM 0 HA LEU A 4 1.984 -3.941 6.894 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.970 -3.484 3.897 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.469 -3.282 4.779 1.00 0.00 H new ATOM 0 HG LEU A 4 1.066 -1.213 5.348 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.961 -0.693 6.843 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.027 -2.097 7.410 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.594 -2.338 6.602 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.229 -0.238 4.465 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.808 -1.887 4.127 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.414 -1.233 3.235 1.00 0.00 H new ATOM 45 N PRO A 5 0.370 -5.896 6.840 1.00 0.00 N ATOM 46 CA PRO A 5 -0.602 -7.032 6.811 1.00 0.00 C ATOM 47 C PRO A 5 -1.733 -6.773 5.814 1.00 0.00 C ATOM 48 O PRO A 5 -2.100 -5.645 5.554 1.00 0.00 O ATOM 49 CB PRO A 5 -1.155 -7.099 8.243 1.00 0.00 C ATOM 50 CG PRO A 5 -0.156 -6.378 9.084 1.00 0.00 C ATOM 51 CD PRO A 5 0.463 -5.307 8.186 1.00 0.00 C ATOM 0 HA PRO A 5 -0.130 -7.963 6.496 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.136 -6.629 8.308 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.273 -8.132 8.571 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.633 -5.928 9.955 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.606 -7.063 9.456 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.081 -4.365 8.251 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.496 -5.098 8.463 1.00 0.00 H new ATOM 59 N HIS A 6 -2.281 -7.811 5.249 1.00 0.00 N ATOM 60 CA HIS A 6 -3.382 -7.639 4.265 1.00 0.00 C ATOM 61 C HIS A 6 -4.377 -6.592 4.777 1.00 0.00 C ATOM 62 O HIS A 6 -4.840 -6.663 5.895 1.00 0.00 O ATOM 63 CB HIS A 6 -4.087 -8.991 4.098 1.00 0.00 C ATOM 64 CG HIS A 6 -5.178 -8.900 3.071 1.00 0.00 C ATOM 65 ND1 HIS A 6 -6.515 -8.793 3.423 1.00 0.00 N ATOM 66 CD2 HIS A 6 -5.154 -8.946 1.699 1.00 0.00 C ATOM 67 CE1 HIS A 6 -7.235 -8.782 2.287 1.00 0.00 C ATOM 68 NE2 HIS A 6 -6.452 -8.873 1.209 1.00 0.00 N ATOM 0 H HIS A 6 -2.011 -8.778 5.429 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.985 -7.300 3.308 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -3.363 -9.749 3.800 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -4.506 -9.308 5.053 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -4.263 -9.027 1.094 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -8.312 -8.709 2.251 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -6.745 -8.886 0.232 1.00 0.00 H new ATOM 76 N ASN A 7 -4.705 -5.631 3.951 1.00 0.00 N ATOM 77 CA ASN A 7 -5.685 -4.557 4.334 1.00 0.00 C ATOM 78 C ASN A 7 -5.056 -3.474 5.225 1.00 0.00 C ATOM 79 O ASN A 7 -5.767 -2.728 5.865 1.00 0.00 O ATOM 80 CB ASN A 7 -6.897 -5.162 5.073 1.00 0.00 C ATOM 81 CG ASN A 7 -7.969 -5.585 4.069 1.00 0.00 C ATOM 82 OD1 ASN A 7 -7.662 -6.109 3.019 1.00 0.00 O ATOM 83 ND2 ASN A 7 -9.226 -5.368 4.348 1.00 0.00 N ATOM 0 H ASN A 7 -4.329 -5.540 3.007 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.005 -4.091 3.402 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -6.580 -6.022 5.662 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.309 -4.432 5.770 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.950 -5.639 3.683 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -9.484 -4.927 5.231 1.00 0.00 H new ATOM 90 N ARG A 8 -3.758 -3.335 5.267 1.00 0.00 N ATOM 91 CA ARG A 8 -3.180 -2.242 6.116 1.00 0.00 C ATOM 92 C ARG A 8 -2.781 -1.070 5.200 1.00 0.00 C ATOM 93 O ARG A 8 -2.764 -1.204 3.997 1.00 0.00 O ATOM 94 CB ARG A 8 -1.968 -2.761 6.897 1.00 0.00 C ATOM 95 CG ARG A 8 -1.618 -1.796 8.039 1.00 0.00 C ATOM 96 CD ARG A 8 -2.815 -1.623 8.988 1.00 0.00 C ATOM 97 NE ARG A 8 -2.336 -1.137 10.317 1.00 0.00 N ATOM 98 CZ ARG A 8 -3.094 -0.363 11.053 1.00 0.00 C ATOM 99 NH1 ARG A 8 -4.268 0.018 10.625 1.00 0.00 N ATOM 100 NH2 ARG A 8 -2.677 0.035 12.222 1.00 0.00 N ATOM 0 H ARG A 8 -3.083 -3.913 4.765 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.920 -1.901 6.841 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.183 -3.750 7.301 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.114 -2.869 6.228 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -0.760 -2.176 8.593 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.329 -0.828 7.629 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.527 -0.914 8.566 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.340 -2.571 9.104 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.413 -1.410 10.653 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.601 -0.287 9.711 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.851 0.621 11.205 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.761 -0.256 12.563 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.267 0.638 12.796 1.00 0.00 H new ATOM 114 N PHE A 9 -2.490 0.080 5.756 1.00 0.00 N ATOM 115 CA PHE A 9 -2.131 1.267 4.907 1.00 0.00 C ATOM 116 C PHE A 9 -0.831 1.000 4.129 1.00 0.00 C ATOM 117 O PHE A 9 0.222 0.811 4.705 1.00 0.00 O ATOM 118 CB PHE A 9 -1.938 2.484 5.830 1.00 0.00 C ATOM 119 CG PHE A 9 -1.908 3.802 5.062 1.00 0.00 C ATOM 120 CD1 PHE A 9 -1.978 3.842 3.659 1.00 0.00 C ATOM 121 CD2 PHE A 9 -1.805 5.001 5.781 1.00 0.00 C ATOM 122 CE1 PHE A 9 -1.944 5.070 2.989 1.00 0.00 C ATOM 123 CE2 PHE A 9 -1.771 6.228 5.107 1.00 0.00 C ATOM 124 CZ PHE A 9 -1.840 6.261 3.711 1.00 0.00 C ATOM 0 H PHE A 9 -2.485 0.252 6.761 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.929 1.456 4.189 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.745 2.512 6.562 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.007 2.370 6.386 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.058 2.923 3.097 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.752 4.978 6.859 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.998 5.097 1.911 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.691 7.149 5.666 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.813 7.207 3.191 1.00 0.00 H new ATOM 134 N CYS A 10 -0.901 1.015 2.817 1.00 0.00 N ATOM 135 CA CYS A 10 0.317 0.795 1.982 1.00 0.00 C ATOM 136 C CYS A 10 0.768 2.136 1.420 1.00 0.00 C ATOM 137 O CYS A 10 -0.030 3.026 1.203 1.00 0.00 O ATOM 138 CB CYS A 10 0.007 -0.165 0.823 1.00 0.00 C ATOM 139 SG CYS A 10 -1.210 0.560 -0.301 1.00 0.00 S ATOM 0 H CYS A 10 -1.759 1.172 2.288 1.00 0.00 H new ATOM 0 HA CYS A 10 1.103 0.356 2.597 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.923 -0.392 0.278 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.371 -1.108 1.217 1.00 0.00 H new ATOM 144 N ASN A 11 2.037 2.293 1.179 1.00 0.00 N ATOM 145 CA ASN A 11 2.530 3.585 0.626 1.00 0.00 C ATOM 146 C ASN A 11 3.602 3.301 -0.429 1.00 0.00 C ATOM 147 O ASN A 11 4.781 3.247 -0.138 1.00 0.00 O ATOM 148 CB ASN A 11 3.117 4.429 1.761 1.00 0.00 C ATOM 149 CG ASN A 11 2.344 4.150 3.052 1.00 0.00 C ATOM 150 OD1 ASN A 11 1.644 5.006 3.555 1.00 0.00 O ATOM 151 ND2 ASN A 11 2.444 2.976 3.609 1.00 0.00 N ATOM 0 H ASN A 11 2.754 1.586 1.340 1.00 0.00 H new ATOM 0 HA ASN A 11 1.709 4.133 0.164 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.172 4.192 1.897 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.058 5.488 1.510 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.934 2.774 4.469 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.032 2.259 3.185 1.00 0.00 H new ATOM 158 N ALA A 12 3.195 3.112 -1.655 1.00 0.00 N ATOM 159 CA ALA A 12 4.176 2.823 -2.739 1.00 0.00 C ATOM 160 C ALA A 12 5.241 3.922 -2.794 1.00 0.00 C ATOM 161 O ALA A 12 6.370 3.684 -3.178 1.00 0.00 O ATOM 162 CB ALA A 12 3.449 2.765 -4.087 1.00 0.00 C ATOM 0 H ALA A 12 2.220 3.146 -1.953 1.00 0.00 H new ATOM 0 HA ALA A 12 4.655 1.866 -2.533 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.167 2.554 -4.879 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.696 1.978 -4.061 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.966 3.723 -4.281 1.00 0.00 H new ATOM 168 N LEU A 13 4.890 5.130 -2.445 1.00 0.00 N ATOM 169 CA LEU A 13 5.882 6.244 -2.516 1.00 0.00 C ATOM 170 C LEU A 13 6.594 6.438 -1.170 1.00 0.00 C ATOM 171 O LEU A 13 7.735 6.056 -1.005 1.00 0.00 O ATOM 172 CB LEU A 13 5.145 7.530 -2.899 1.00 0.00 C ATOM 173 CG LEU A 13 6.116 8.720 -2.906 1.00 0.00 C ATOM 174 CD1 LEU A 13 7.148 8.543 -4.028 1.00 0.00 C ATOM 175 CD2 LEU A 13 5.330 10.022 -3.129 1.00 0.00 C ATOM 0 H LEU A 13 3.962 5.395 -2.114 1.00 0.00 H new ATOM 0 HA LEU A 13 6.637 6.000 -3.263 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.691 7.417 -3.883 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.335 7.717 -2.194 1.00 0.00 H new ATOM 0 HG LEU A 13 6.634 8.767 -1.948 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.834 9.390 -4.028 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.708 7.622 -3.865 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.636 8.491 -4.989 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.019 10.867 -3.134 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.809 9.973 -4.085 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.604 10.151 -2.326 1.00 0.00 H new ATOM 187 N SER A 14 5.942 7.053 -0.216 1.00 0.00 N ATOM 188 CA SER A 14 6.598 7.298 1.105 1.00 0.00 C ATOM 189 C SER A 14 5.977 6.408 2.183 1.00 0.00 C ATOM 190 O SER A 14 4.795 6.472 2.446 1.00 0.00 O ATOM 191 CB SER A 14 6.409 8.768 1.490 1.00 0.00 C ATOM 192 OG SER A 14 7.103 9.587 0.558 1.00 0.00 O ATOM 0 H SER A 14 4.985 7.396 -0.294 1.00 0.00 H new ATOM 0 HA SER A 14 7.659 7.063 1.025 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.349 9.021 1.497 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.785 8.944 2.498 1.00 0.00 H new ATOM 0 HG SER A 14 6.984 10.530 0.799 1.00 0.00 H new ATOM 198 N GLY A 15 6.775 5.589 2.822 1.00 0.00 N ATOM 199 CA GLY A 15 6.244 4.704 3.897 1.00 0.00 C ATOM 200 C GLY A 15 6.671 3.253 3.639 1.00 0.00 C ATOM 201 O GLY A 15 7.226 2.932 2.607 1.00 0.00 O ATOM 0 H GLY A 15 7.775 5.497 2.643 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.615 5.034 4.868 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.157 4.771 3.931 1.00 0.00 H new ATOM 205 N PRO A 16 6.398 2.388 4.580 1.00 0.00 N ATOM 206 CA PRO A 16 6.735 0.931 4.481 1.00 0.00 C ATOM 207 C PRO A 16 6.182 0.292 3.197 1.00 0.00 C ATOM 208 O PRO A 16 5.640 0.968 2.346 1.00 0.00 O ATOM 209 CB PRO A 16 6.073 0.312 5.718 1.00 0.00 C ATOM 210 CG PRO A 16 5.899 1.438 6.685 1.00 0.00 C ATOM 211 CD PRO A 16 5.739 2.710 5.853 1.00 0.00 C ATOM 0 HA PRO A 16 7.812 0.769 4.441 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.114 -0.139 5.465 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.694 -0.477 6.142 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.025 1.275 7.315 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.760 1.515 7.348 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.689 2.961 5.706 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.207 3.566 6.339 1.00 0.00 H new ATOM 219 N ARG A 17 6.322 -1.006 3.045 1.00 0.00 N ATOM 220 CA ARG A 17 5.818 -1.677 1.819 1.00 0.00 C ATOM 221 C ARG A 17 5.085 -2.984 2.169 1.00 0.00 C ATOM 222 O ARG A 17 5.309 -3.580 3.202 1.00 0.00 O ATOM 223 CB ARG A 17 6.992 -1.963 0.868 1.00 0.00 C ATOM 224 CG ARG A 17 8.307 -2.006 1.658 1.00 0.00 C ATOM 225 CD ARG A 17 9.465 -2.372 0.720 1.00 0.00 C ATOM 226 NE ARG A 17 9.630 -1.315 -0.320 1.00 0.00 N ATOM 227 CZ ARG A 17 10.538 -1.455 -1.253 1.00 0.00 C ATOM 228 NH1 ARG A 17 11.327 -2.495 -1.247 1.00 0.00 N ATOM 229 NH2 ARG A 17 10.666 -0.548 -2.184 1.00 0.00 N ATOM 0 H ARG A 17 6.766 -1.624 3.724 1.00 0.00 H new ATOM 0 HA ARG A 17 5.107 -1.014 1.326 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.834 -2.913 0.357 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.045 -1.192 0.099 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.495 -1.038 2.122 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.234 -2.737 2.463 1.00 0.00 H new ATOM 0 HD2 ARG A 17 10.387 -2.479 1.291 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.270 -3.334 0.246 1.00 0.00 H new ATOM 0 HE ARG A 17 9.037 -0.485 -0.304 1.00 0.00 H new ATOM 0 HH11 ARG A 17 11.237 -3.200 -0.515 1.00 0.00 H new ATOM 0 HH12 ARG A 17 12.034 -2.603 -1.974 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.058 0.271 -2.185 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.374 -0.659 -2.910 1.00 0.00 H new ATOM 243 N CYS A 18 4.193 -3.415 1.312 1.00 0.00 N ATOM 244 CA CYS A 18 3.417 -4.649 1.569 1.00 0.00 C ATOM 245 C CYS A 18 4.269 -5.888 1.287 1.00 0.00 C ATOM 246 O CYS A 18 5.216 -5.844 0.528 1.00 0.00 O ATOM 247 CB CYS A 18 2.231 -4.652 0.632 1.00 0.00 C ATOM 248 SG CYS A 18 1.478 -3.006 0.538 1.00 0.00 S ATOM 0 H CYS A 18 3.972 -2.949 0.432 1.00 0.00 H new ATOM 0 HA CYS A 18 3.101 -4.672 2.612 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.548 -4.969 -0.362 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.492 -5.375 0.976 1.00 0.00 H new ATOM 253 N CYS A 19 3.936 -6.998 1.900 1.00 0.00 N ATOM 254 CA CYS A 19 4.727 -8.244 1.672 1.00 0.00 C ATOM 255 C CYS A 19 4.026 -9.151 0.646 1.00 0.00 C ATOM 256 O CYS A 19 3.175 -8.728 -0.120 1.00 0.00 O ATOM 257 CB CYS A 19 4.893 -9.000 2.998 1.00 0.00 C ATOM 258 SG CYS A 19 6.620 -8.893 3.554 1.00 0.00 S ATOM 0 H CYS A 19 3.153 -7.093 2.546 1.00 0.00 H new ATOM 0 HA CYS A 19 5.707 -7.968 1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.231 -8.577 3.754 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.606 -10.044 2.871 1.00 0.00 H new ATOM 263 N SER A 20 4.400 -10.401 0.629 1.00 0.00 N ATOM 264 CA SER A 20 3.806 -11.366 -0.342 1.00 0.00 C ATOM 265 C SER A 20 2.334 -11.600 -0.031 1.00 0.00 C ATOM 266 O SER A 20 1.912 -11.588 1.109 1.00 0.00 O ATOM 267 CB SER A 20 4.554 -12.701 -0.255 1.00 0.00 C ATOM 268 OG SER A 20 4.016 -13.478 0.811 1.00 0.00 O ATOM 0 H SER A 20 5.100 -10.800 1.254 1.00 0.00 H new ATOM 0 HA SER A 20 3.895 -10.950 -1.346 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.463 -13.243 -1.196 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.617 -12.525 -0.090 1.00 0.00 H new ATOM 0 HG SER A 20 4.493 -14.332 0.866 1.00 0.00 H new ATOM 274 N GLY A 21 1.549 -11.829 -1.049 1.00 0.00 N ATOM 275 CA GLY A 21 0.097 -12.081 -0.844 1.00 0.00 C ATOM 276 C GLY A 21 -0.634 -10.755 -0.629 1.00 0.00 C ATOM 277 O GLY A 21 -1.842 -10.727 -0.489 1.00 0.00 O ATOM 0 H GLY A 21 1.856 -11.852 -2.021 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.317 -12.599 -1.709 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.050 -12.732 0.018 1.00 0.00 H new ATOM 281 N LEU A 22 0.081 -9.659 -0.589 1.00 0.00 N ATOM 282 CA LEU A 22 -0.582 -8.342 -0.366 1.00 0.00 C ATOM 283 C LEU A 22 -0.247 -7.405 -1.532 1.00 0.00 C ATOM 284 O LEU A 22 0.822 -7.475 -2.109 1.00 0.00 O ATOM 285 CB LEU A 22 -0.068 -7.732 0.941 1.00 0.00 C ATOM 286 CG LEU A 22 0.293 -8.847 1.937 1.00 0.00 C ATOM 287 CD1 LEU A 22 0.984 -8.244 3.164 1.00 0.00 C ATOM 288 CD2 LEU A 22 -0.980 -9.574 2.389 1.00 0.00 C ATOM 0 H LEU A 22 1.094 -9.621 -0.701 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.662 -8.479 -0.305 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.807 -7.113 0.743 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.829 -7.081 1.372 1.00 0.00 H new ATOM 0 HG LEU A 22 0.964 -9.552 1.447 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.237 -9.038 3.866 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.894 -7.730 2.853 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.313 -7.533 3.647 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.718 -10.363 3.094 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.652 -8.865 2.871 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.476 -10.012 1.523 1.00 0.00 H new ATOM 300 N LYS A 23 -1.149 -6.527 -1.875 1.00 0.00 N ATOM 301 CA LYS A 23 -0.885 -5.578 -2.997 1.00 0.00 C ATOM 302 C LYS A 23 -1.371 -4.184 -2.604 1.00 0.00 C ATOM 303 O LYS A 23 -2.421 -4.024 -2.025 1.00 0.00 O ATOM 304 CB LYS A 23 -1.616 -6.051 -4.238 1.00 0.00 C ATOM 305 CG LYS A 23 -0.972 -7.336 -4.766 1.00 0.00 C ATOM 306 CD LYS A 23 -1.736 -7.807 -6.008 1.00 0.00 C ATOM 307 CE LYS A 23 -1.043 -9.028 -6.617 1.00 0.00 C ATOM 308 NZ LYS A 23 -1.427 -10.250 -5.856 1.00 0.00 N ATOM 0 H LYS A 23 -2.059 -6.425 -1.427 1.00 0.00 H new ATOM 0 HA LYS A 23 0.184 -5.540 -3.205 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.666 -6.229 -4.006 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.586 -5.277 -5.005 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.074 -7.158 -5.014 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.991 -8.109 -3.998 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.763 -8.057 -5.740 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.785 -7.003 -6.742 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.326 -9.135 -7.664 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.039 -8.896 -6.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.956 -11.079 -6.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.136 -10.146 -4.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.458 -10.378 -5.903 1.00 0.00 H new ATOM 322 N CYS A 24 -0.614 -3.171 -2.905 1.00 0.00 N ATOM 323 CA CYS A 24 -1.034 -1.793 -2.526 1.00 0.00 C ATOM 324 C CYS A 24 -2.160 -1.311 -3.450 1.00 0.00 C ATOM 325 O CYS A 24 -1.956 -1.024 -4.612 1.00 0.00 O ATOM 326 CB CYS A 24 0.189 -0.863 -2.627 1.00 0.00 C ATOM 327 SG CYS A 24 -0.206 0.808 -2.040 1.00 0.00 S ATOM 0 H CYS A 24 0.277 -3.235 -3.397 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.413 -1.785 -1.504 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.010 -1.273 -2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.529 -0.817 -3.661 1.00 0.00 H new ATOM 332 N LYS A 25 -3.355 -1.222 -2.918 1.00 0.00 N ATOM 333 CA LYS A 25 -4.526 -0.761 -3.718 1.00 0.00 C ATOM 334 C LYS A 25 -4.666 0.753 -3.578 1.00 0.00 C ATOM 335 O LYS A 25 -4.153 1.345 -2.658 1.00 0.00 O ATOM 336 CB LYS A 25 -5.804 -1.433 -3.200 1.00 0.00 C ATOM 337 CG LYS A 25 -6.101 -0.967 -1.755 1.00 0.00 C ATOM 338 CD LYS A 25 -7.513 -0.340 -1.657 1.00 0.00 C ATOM 339 CE LYS A 25 -8.428 -1.228 -0.805 1.00 0.00 C ATOM 340 NZ LYS A 25 -9.856 -0.904 -1.093 1.00 0.00 N ATOM 0 H LYS A 25 -3.568 -1.454 -1.948 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.375 -1.026 -4.764 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.643 -1.186 -3.850 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.690 -2.517 -3.225 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.026 -1.814 -1.073 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.353 -0.239 -1.442 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.447 0.655 -1.217 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.936 -0.220 -2.654 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.233 -2.279 -1.020 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.217 -1.074 0.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.473 -1.508 -0.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.038 0.095 -0.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.054 -1.072 -2.100 1.00 0.00 H new ATOM 354 N GLU A 26 -5.344 1.381 -4.492 1.00 0.00 N ATOM 355 CA GLU A 26 -5.509 2.850 -4.441 1.00 0.00 C ATOM 356 C GLU A 26 -6.780 3.245 -3.687 1.00 0.00 C ATOM 357 O GLU A 26 -7.848 2.722 -3.932 1.00 0.00 O ATOM 358 CB GLU A 26 -5.634 3.367 -5.867 1.00 0.00 C ATOM 359 CG GLU A 26 -5.787 4.894 -5.871 1.00 0.00 C ATOM 360 CD GLU A 26 -6.200 5.363 -7.268 1.00 0.00 C ATOM 361 OE1 GLU A 26 -5.473 5.087 -8.207 1.00 0.00 O ATOM 362 OE2 GLU A 26 -7.243 5.990 -7.376 1.00 0.00 O ATOM 0 H GLU A 26 -5.798 0.927 -5.285 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.647 3.275 -3.926 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.753 3.082 -6.442 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.495 2.908 -6.353 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.535 5.197 -5.138 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.848 5.365 -5.581 1.00 0.00 H new ATOM 369 N LEU A 27 -6.682 4.215 -2.819 1.00 0.00 N ATOM 370 CA LEU A 27 -7.889 4.711 -2.098 1.00 0.00 C ATOM 371 C LEU A 27 -8.220 6.090 -2.682 1.00 0.00 C ATOM 372 O LEU A 27 -9.338 6.562 -2.632 1.00 0.00 O ATOM 373 CB LEU A 27 -7.602 4.836 -0.606 1.00 0.00 C ATOM 374 CG LEU A 27 -8.721 4.179 0.217 1.00 0.00 C ATOM 375 CD1 LEU A 27 -8.440 4.385 1.709 1.00 0.00 C ATOM 376 CD2 LEU A 27 -10.073 4.818 -0.131 1.00 0.00 C ATOM 0 H LEU A 27 -5.812 4.688 -2.577 1.00 0.00 H new ATOM 0 HA LEU A 27 -8.723 4.020 -2.220 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -6.647 4.365 -0.373 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -7.513 5.888 -0.334 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.755 3.114 -0.013 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.232 3.920 2.296 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -7.483 3.930 1.965 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -8.404 5.452 1.929 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -10.860 4.346 0.457 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.041 5.884 0.095 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.279 4.678 -1.192 1.00 0.00 H new ATOM 388 N SER A 28 -7.226 6.723 -3.253 1.00 0.00 N ATOM 389 CA SER A 28 -7.412 8.065 -3.877 1.00 0.00 C ATOM 390 C SER A 28 -6.158 8.397 -4.678 1.00 0.00 C ATOM 391 O SER A 28 -5.448 7.521 -5.132 1.00 0.00 O ATOM 392 CB SER A 28 -7.605 9.143 -2.808 1.00 0.00 C ATOM 393 OG SER A 28 -6.338 9.550 -2.312 1.00 0.00 O ATOM 0 H SER A 28 -6.276 6.357 -3.313 1.00 0.00 H new ATOM 0 HA SER A 28 -8.296 8.041 -4.514 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.134 9.998 -3.230 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.219 8.758 -1.994 1.00 0.00 H new ATOM 0 HG SER A 28 -6.461 10.241 -1.628 1.00 0.00 H new ATOM 399 N ILE A 29 -5.882 9.652 -4.862 1.00 0.00 N ATOM 400 CA ILE A 29 -4.668 10.024 -5.642 1.00 0.00 C ATOM 401 C ILE A 29 -3.405 9.570 -4.894 1.00 0.00 C ATOM 402 O ILE A 29 -2.511 8.990 -5.476 1.00 0.00 O ATOM 403 CB ILE A 29 -4.629 11.531 -5.832 1.00 0.00 C ATOM 404 CG1 ILE A 29 -5.808 11.968 -6.706 1.00 0.00 C ATOM 405 CG2 ILE A 29 -3.324 11.929 -6.533 1.00 0.00 C ATOM 406 CD1 ILE A 29 -5.948 13.493 -6.665 1.00 0.00 C ATOM 0 H ILE A 29 -6.436 10.433 -4.511 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.704 9.533 -6.615 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.689 12.014 -4.857 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.654 11.635 -7.733 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.727 11.500 -6.353 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.299 13.010 -6.668 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.475 11.619 -5.924 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.270 11.441 -7.506 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.788 13.798 -7.289 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.122 13.815 -5.638 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.033 13.953 -7.039 1.00 0.00 H new ATOM 418 N TRP A 30 -3.311 9.854 -3.614 1.00 0.00 N ATOM 419 CA TRP A 30 -2.107 9.475 -2.835 1.00 0.00 C ATOM 420 C TRP A 30 -2.453 8.435 -1.756 1.00 0.00 C ATOM 421 O TRP A 30 -1.604 8.027 -0.991 1.00 0.00 O ATOM 422 CB TRP A 30 -1.581 10.735 -2.151 1.00 0.00 C ATOM 423 CG TRP A 30 -2.089 11.958 -2.848 1.00 0.00 C ATOM 424 CD1 TRP A 30 -1.460 12.596 -3.859 1.00 0.00 C ATOM 425 CD2 TRP A 30 -3.309 12.705 -2.587 1.00 0.00 C ATOM 426 NE1 TRP A 30 -2.225 13.682 -4.247 1.00 0.00 N ATOM 427 CE2 TRP A 30 -3.375 13.791 -3.492 1.00 0.00 C ATOM 428 CE3 TRP A 30 -4.358 12.543 -1.667 1.00 0.00 C ATOM 429 CZ2 TRP A 30 -4.445 14.686 -3.482 1.00 0.00 C ATOM 430 CZ3 TRP A 30 -5.435 13.441 -1.652 1.00 0.00 C ATOM 431 CH2 TRP A 30 -5.480 14.509 -2.559 1.00 0.00 C ATOM 0 H TRP A 30 -4.031 10.338 -3.078 1.00 0.00 H new ATOM 0 HA TRP A 30 -1.364 9.041 -3.505 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -1.894 10.747 -1.107 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -0.491 10.732 -2.157 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -0.515 12.306 -4.293 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -1.970 14.323 -4.998 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.335 11.721 -0.966 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.474 15.509 -4.181 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -6.234 13.309 -0.938 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -6.314 15.195 -2.545 1.00 0.00 H new ATOM 442 N ASP A 31 -3.693 8.035 -1.665 1.00 0.00 N ATOM 443 CA ASP A 31 -4.090 7.059 -0.606 1.00 0.00 C ATOM 444 C ASP A 31 -4.155 5.639 -1.183 1.00 0.00 C ATOM 445 O ASP A 31 -4.670 5.412 -2.259 1.00 0.00 O ATOM 446 CB ASP A 31 -5.460 7.461 -0.064 1.00 0.00 C ATOM 447 CG ASP A 31 -5.362 8.835 0.603 1.00 0.00 C ATOM 448 OD1 ASP A 31 -4.391 9.529 0.348 1.00 0.00 O ATOM 449 OD2 ASP A 31 -6.262 9.171 1.355 1.00 0.00 O ATOM 0 H ASP A 31 -4.449 8.341 -2.278 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.351 7.069 0.195 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.189 7.489 -0.874 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -5.810 6.720 0.655 1.00 0.00 H new ATOM 454 N SER A 32 -3.610 4.689 -0.469 1.00 0.00 N ATOM 455 CA SER A 32 -3.602 3.280 -0.960 1.00 0.00 C ATOM 456 C SER A 32 -3.611 2.311 0.248 1.00 0.00 C ATOM 457 O SER A 32 -3.335 2.710 1.359 1.00 0.00 O ATOM 458 CB SER A 32 -2.322 3.075 -1.769 1.00 0.00 C ATOM 459 OG SER A 32 -2.276 4.027 -2.822 1.00 0.00 O ATOM 0 H SER A 32 -3.167 4.830 0.439 1.00 0.00 H new ATOM 0 HA SER A 32 -4.480 3.084 -1.576 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.449 3.185 -1.125 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.293 2.064 -2.175 1.00 0.00 H new ATOM 0 HG SER A 32 -1.455 3.900 -3.343 1.00 0.00 H new ATOM 465 N ARG A 33 -3.904 1.041 0.043 1.00 0.00 N ATOM 466 CA ARG A 33 -3.896 0.065 1.192 1.00 0.00 C ATOM 467 C ARG A 33 -3.348 -1.293 0.717 1.00 0.00 C ATOM 468 O ARG A 33 -3.706 -1.768 -0.337 1.00 0.00 O ATOM 469 CB ARG A 33 -5.318 -0.138 1.721 1.00 0.00 C ATOM 470 CG ARG A 33 -5.845 1.168 2.321 1.00 0.00 C ATOM 471 CD ARG A 33 -7.254 0.935 2.876 1.00 0.00 C ATOM 472 NE ARG A 33 -7.169 0.380 4.263 1.00 0.00 N ATOM 473 CZ ARG A 33 -7.502 -0.860 4.520 1.00 0.00 C ATOM 474 NH1 ARG A 33 -7.733 -1.714 3.554 1.00 0.00 N ATOM 475 NH2 ARG A 33 -7.579 -1.263 5.757 1.00 0.00 N ATOM 0 H ARG A 33 -4.147 0.640 -0.863 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.264 0.466 1.984 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.972 -0.467 0.913 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.325 -0.924 2.476 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.181 1.512 3.114 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.865 1.949 1.561 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.811 1.872 2.883 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.799 0.245 2.232 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.846 0.979 5.023 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.655 -1.417 2.581 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.991 -2.676 3.775 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.380 -0.614 6.518 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.838 -2.228 5.964 1.00 0.00 H new ATOM 489 N CYS A 34 -2.503 -1.941 1.486 1.00 0.00 N ATOM 490 CA CYS A 34 -1.977 -3.270 1.035 1.00 0.00 C ATOM 491 C CYS A 34 -3.146 -4.231 0.857 1.00 0.00 C ATOM 492 O CYS A 34 -3.755 -4.674 1.809 1.00 0.00 O ATOM 493 CB CYS A 34 -1.009 -3.872 2.059 1.00 0.00 C ATOM 494 SG CYS A 34 0.441 -2.811 2.259 1.00 0.00 S ATOM 0 H CYS A 34 -2.160 -1.615 2.390 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.442 -3.119 0.097 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.513 -3.993 3.018 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.698 -4.865 1.735 1.00 0.00 H new ATOM 499 N LEU A 35 -3.448 -4.562 -0.359 1.00 0.00 N ATOM 500 CA LEU A 35 -4.570 -5.514 -0.628 1.00 0.00 C ATOM 501 C LEU A 35 -4.283 -6.284 -1.919 1.00 0.00 C ATOM 502 O LEU A 35 -4.590 -5.822 -3.000 1.00 0.00 O ATOM 503 CB LEU A 35 -5.893 -4.750 -0.778 1.00 0.00 C ATOM 504 CG LEU A 35 -7.034 -5.740 -1.093 1.00 0.00 C ATOM 505 CD1 LEU A 35 -7.804 -6.053 0.187 1.00 0.00 C ATOM 506 CD2 LEU A 35 -7.997 -5.138 -2.121 1.00 0.00 C ATOM 0 H LEU A 35 -2.968 -4.216 -1.190 1.00 0.00 H new ATOM 0 HA LEU A 35 -4.653 -6.207 0.209 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -6.115 -4.205 0.139 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -5.809 -4.012 -1.575 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.601 -6.653 -1.502 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -8.610 -6.752 -0.035 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -7.129 -6.498 0.918 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -8.224 -5.133 0.593 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -8.796 -5.849 -2.332 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -8.426 -4.218 -1.723 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -7.456 -4.917 -3.041 1.00 0.00 H new