USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 226 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 SER H1 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= -0.719 (180deg=-0.719) USER MOD Single : A 1 SER OG : rot 47:sc= 1 USER MOD Single : A 3 SER OG : rot 93:sc= -0.409 USER MOD Single : A 10 LYS NZ :NH3+ -163:sc= -0.0236 (180deg=-0.371) USER MOD Single : A 13 LYS NZ :NH3+ -160:sc= -0.0725 (180deg=-0.515) USER MOD Single : A 14 LYS NZ :NH3+ 159:sc= -0.116 (180deg=-0.651) USER MOD Single : A 19 SER OG : rot 180:sc= -0.151 USER MOD Single : A 30 ASN :FLIP amide:sc= -0.704 F(o=-9.4!,f=-0.7) USER MOD Single : A 32 TYR OH : rot 165:sc= -0.0236 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.250 11.067 1.571 1.00 0.00 N ATOM 2 CA SER A 1 4.672 11.068 2.059 1.00 0.00 C ATOM 3 C SER A 1 4.818 11.870 3.371 1.00 0.00 C ATOM 4 O SER A 1 4.908 13.083 3.358 1.00 0.00 O ATOM 5 CB SER A 1 5.569 11.684 0.951 1.00 0.00 C ATOM 6 OG SER A 1 5.040 12.983 0.709 1.00 0.00 O ATOM 0 H3 SER A 1 3.186 10.520 0.689 1.00 0.00 H new ATOM 0 HA SER A 1 4.978 10.043 2.270 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.609 11.738 1.273 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.547 11.077 0.046 1.00 0.00 H new ATOM 0 HG SER A 1 4.890 13.439 1.563 1.00 0.00 H new ATOM 12 N GLY A 2 4.841 11.163 4.474 1.00 0.00 N ATOM 13 CA GLY A 2 4.976 11.818 5.814 1.00 0.00 C ATOM 14 C GLY A 2 3.694 12.542 6.249 1.00 0.00 C ATOM 15 O GLY A 2 3.301 13.526 5.650 1.00 0.00 O ATOM 0 H GLY A 2 4.771 10.146 4.504 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.234 11.065 6.558 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.800 12.531 5.784 1.00 0.00 H new ATOM 19 N SER A 3 3.082 12.021 7.284 1.00 0.00 N ATOM 20 CA SER A 3 1.820 12.615 7.834 1.00 0.00 C ATOM 21 C SER A 3 1.743 12.338 9.337 1.00 0.00 C ATOM 22 O SER A 3 1.492 13.211 10.145 1.00 0.00 O ATOM 23 CB SER A 3 0.607 11.992 7.098 1.00 0.00 C ATOM 24 OG SER A 3 0.704 10.592 7.311 1.00 0.00 O ATOM 0 H SER A 3 3.409 11.193 7.781 1.00 0.00 H new ATOM 0 HA SER A 3 1.811 13.694 7.679 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.332 12.383 7.490 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.631 12.228 6.034 1.00 0.00 H new ATOM 0 HG SER A 3 0.177 10.344 8.099 1.00 0.00 H new ATOM 30 N ASP A 4 1.973 11.092 9.623 1.00 0.00 N ATOM 31 CA ASP A 4 1.968 10.537 11.004 1.00 0.00 C ATOM 32 C ASP A 4 3.327 9.890 11.310 1.00 0.00 C ATOM 33 O ASP A 4 3.790 9.890 12.434 1.00 0.00 O ATOM 34 CB ASP A 4 0.837 9.501 11.097 1.00 0.00 C ATOM 35 CG ASP A 4 0.900 8.475 9.941 1.00 0.00 C ATOM 36 OD1 ASP A 4 1.757 7.609 9.999 1.00 0.00 O ATOM 37 OD2 ASP A 4 0.073 8.618 9.056 1.00 0.00 O ATOM 0 H ASP A 4 2.177 10.392 8.909 1.00 0.00 H new ATOM 0 HA ASP A 4 1.801 11.328 11.735 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.901 8.978 12.051 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.126 10.012 11.078 1.00 0.00 H new ATOM 42 N GLY A 5 3.910 9.359 10.268 1.00 0.00 N ATOM 43 CA GLY A 5 5.231 8.678 10.345 1.00 0.00 C ATOM 44 C GLY A 5 5.282 7.733 9.146 1.00 0.00 C ATOM 45 O GLY A 5 4.623 6.710 9.148 1.00 0.00 O ATOM 0 H GLY A 5 3.506 9.372 9.332 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.046 9.401 10.308 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.334 8.129 11.281 1.00 0.00 H new ATOM 49 N GLY A 6 6.056 8.100 8.157 1.00 0.00 N ATOM 50 CA GLY A 6 6.186 7.268 6.937 1.00 0.00 C ATOM 51 C GLY A 6 6.791 8.115 5.820 1.00 0.00 C ATOM 52 O GLY A 6 6.674 9.324 5.809 1.00 0.00 O ATOM 0 H GLY A 6 6.610 8.956 8.149 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.817 6.402 7.137 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.210 6.888 6.635 1.00 0.00 H new ATOM 56 N VAL A 7 7.426 7.430 4.915 1.00 0.00 N ATOM 57 CA VAL A 7 8.087 8.083 3.741 1.00 0.00 C ATOM 58 C VAL A 7 7.443 7.528 2.467 1.00 0.00 C ATOM 59 O VAL A 7 7.074 6.370 2.425 1.00 0.00 O ATOM 60 CB VAL A 7 9.602 7.761 3.788 1.00 0.00 C ATOM 61 CG1 VAL A 7 10.334 8.437 2.604 1.00 0.00 C ATOM 62 CG2 VAL A 7 10.197 8.291 5.114 1.00 0.00 C ATOM 0 H VAL A 7 7.520 6.415 4.936 1.00 0.00 H new ATOM 0 HA VAL A 7 7.962 9.166 3.760 1.00 0.00 H new ATOM 0 HB VAL A 7 9.733 6.681 3.721 1.00 0.00 H new ATOM 0 HG11 VAL A 7 11.397 8.201 2.651 1.00 0.00 H new ATOM 0 HG12 VAL A 7 9.922 8.070 1.664 1.00 0.00 H new ATOM 0 HG13 VAL A 7 10.199 9.517 2.662 1.00 0.00 H new ATOM 0 HG21 VAL A 7 11.263 8.066 5.150 1.00 0.00 H new ATOM 0 HG22 VAL A 7 10.052 9.370 5.173 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.696 7.811 5.955 1.00 0.00 H new ATOM 72 N CYS A 8 7.324 8.366 1.464 1.00 0.00 N ATOM 73 CA CYS A 8 6.704 7.906 0.184 1.00 0.00 C ATOM 74 C CYS A 8 7.287 8.667 -1.025 1.00 0.00 C ATOM 75 O CYS A 8 7.575 9.843 -0.906 1.00 0.00 O ATOM 76 CB CYS A 8 5.196 8.139 0.276 1.00 0.00 C ATOM 77 SG CYS A 8 4.150 7.243 -0.886 1.00 0.00 S ATOM 0 H CYS A 8 7.627 9.340 1.477 1.00 0.00 H new ATOM 0 HA CYS A 8 6.919 6.848 0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.876 7.882 1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.011 9.205 0.144 1.00 0.00 H new ATOM 82 N PRO A 9 7.450 7.999 -2.149 1.00 0.00 N ATOM 83 CA PRO A 9 7.814 8.660 -3.438 1.00 0.00 C ATOM 84 C PRO A 9 6.600 9.406 -4.015 1.00 0.00 C ATOM 85 O PRO A 9 5.527 9.395 -3.441 1.00 0.00 O ATOM 86 CB PRO A 9 8.297 7.536 -4.352 1.00 0.00 C ATOM 87 CG PRO A 9 7.798 6.218 -3.735 1.00 0.00 C ATOM 88 CD PRO A 9 7.304 6.520 -2.309 1.00 0.00 C ATOM 0 HA PRO A 9 8.593 9.413 -3.318 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.906 7.663 -5.361 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.384 7.540 -4.429 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.993 5.796 -4.336 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.600 5.480 -3.713 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.267 6.210 -2.177 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.894 5.983 -1.566 1.00 0.00 H new ATOM 96 N LYS A 10 6.821 10.030 -5.143 1.00 0.00 N ATOM 97 CA LYS A 10 5.737 10.799 -5.826 1.00 0.00 C ATOM 98 C LYS A 10 5.064 9.879 -6.857 1.00 0.00 C ATOM 99 O LYS A 10 5.468 9.813 -8.002 1.00 0.00 O ATOM 100 CB LYS A 10 6.372 12.031 -6.507 1.00 0.00 C ATOM 101 CG LYS A 10 7.050 12.914 -5.436 1.00 0.00 C ATOM 102 CD LYS A 10 7.658 14.160 -6.114 1.00 0.00 C ATOM 103 CE LYS A 10 8.353 15.045 -5.063 1.00 0.00 C ATOM 104 NZ LYS A 10 7.365 15.530 -4.058 1.00 0.00 N ATOM 0 H LYS A 10 7.719 10.040 -5.627 1.00 0.00 H new ATOM 0 HA LYS A 10 4.982 11.140 -5.118 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.104 11.713 -7.249 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.609 12.602 -7.036 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.323 13.214 -4.682 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.828 12.350 -4.922 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.375 13.856 -6.877 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.876 14.727 -6.619 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.140 14.479 -4.565 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.831 15.894 -5.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.766 16.336 -3.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.495 15.830 -4.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.143 14.763 -3.391 1.00 0.00 H new ATOM 118 N ILE A 11 4.048 9.192 -6.396 1.00 0.00 N ATOM 119 CA ILE A 11 3.280 8.247 -7.268 1.00 0.00 C ATOM 120 C ILE A 11 1.775 8.534 -7.185 1.00 0.00 C ATOM 121 O ILE A 11 1.319 9.213 -6.284 1.00 0.00 O ATOM 122 CB ILE A 11 3.560 6.769 -6.826 1.00 0.00 C ATOM 123 CG1 ILE A 11 2.924 6.359 -5.449 1.00 0.00 C ATOM 124 CG2 ILE A 11 5.085 6.504 -6.804 1.00 0.00 C ATOM 125 CD1 ILE A 11 3.410 7.187 -4.244 1.00 0.00 C ATOM 0 H ILE A 11 3.712 9.247 -5.435 1.00 0.00 H new ATOM 0 HA ILE A 11 3.605 8.387 -8.299 1.00 0.00 H new ATOM 0 HB ILE A 11 3.068 6.144 -7.571 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.840 6.451 -5.523 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.142 5.308 -5.262 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.271 5.475 -6.496 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.497 6.665 -7.800 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.563 7.186 -6.100 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.918 6.834 -3.338 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.489 7.076 -4.138 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.167 8.238 -4.403 1.00 0.00 H new ATOM 137 N LEU A 12 1.058 7.997 -8.142 1.00 0.00 N ATOM 138 CA LEU A 12 -0.424 8.180 -8.210 1.00 0.00 C ATOM 139 C LEU A 12 -1.129 6.848 -7.912 1.00 0.00 C ATOM 140 O LEU A 12 -2.031 6.424 -8.612 1.00 0.00 O ATOM 141 CB LEU A 12 -0.811 8.708 -9.632 1.00 0.00 C ATOM 142 CG LEU A 12 -0.336 7.771 -10.794 1.00 0.00 C ATOM 143 CD1 LEU A 12 -1.252 8.010 -12.015 1.00 0.00 C ATOM 144 CD2 LEU A 12 1.106 8.137 -11.241 1.00 0.00 C ATOM 0 H LEU A 12 1.447 7.428 -8.894 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.742 8.908 -7.464 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.894 8.822 -9.687 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.378 9.698 -9.774 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.370 6.740 -10.443 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.938 7.366 -12.837 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.283 7.779 -11.747 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.182 9.053 -12.324 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.416 7.474 -12.049 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.128 9.169 -11.590 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.788 8.025 -10.398 1.00 0.00 H new ATOM 156 N LYS A 13 -0.680 6.229 -6.850 1.00 0.00 N ATOM 157 CA LYS A 13 -1.250 4.919 -6.411 1.00 0.00 C ATOM 158 C LYS A 13 -2.420 5.204 -5.467 1.00 0.00 C ATOM 159 O LYS A 13 -2.277 5.946 -4.514 1.00 0.00 O ATOM 160 CB LYS A 13 -0.162 4.112 -5.676 1.00 0.00 C ATOM 161 CG LYS A 13 1.009 3.757 -6.616 1.00 0.00 C ATOM 162 CD LYS A 13 0.569 2.691 -7.639 1.00 0.00 C ATOM 163 CE LYS A 13 1.738 2.378 -8.590 1.00 0.00 C ATOM 164 NZ LYS A 13 2.143 3.605 -9.333 1.00 0.00 N ATOM 0 H LYS A 13 0.071 6.583 -6.258 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.596 4.341 -7.268 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.211 4.689 -4.830 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.596 3.197 -5.272 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.350 4.652 -7.137 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.852 3.386 -6.034 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.254 1.784 -7.123 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.290 3.049 -8.207 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.585 1.993 -8.022 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.445 1.599 -9.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.673 3.335 -10.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.295 4.141 -9.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.745 4.196 -8.725 1.00 0.00 H new ATOM 178 N LYS A 14 -3.545 4.602 -5.763 1.00 0.00 N ATOM 179 CA LYS A 14 -4.755 4.803 -4.914 1.00 0.00 C ATOM 180 C LYS A 14 -4.558 4.141 -3.549 1.00 0.00 C ATOM 181 O LYS A 14 -3.867 3.147 -3.424 1.00 0.00 O ATOM 182 CB LYS A 14 -5.992 4.162 -5.552 1.00 0.00 C ATOM 183 CG LYS A 14 -6.195 4.562 -7.030 1.00 0.00 C ATOM 184 CD LYS A 14 -6.519 6.063 -7.162 1.00 0.00 C ATOM 185 CE LYS A 14 -6.767 6.399 -8.648 1.00 0.00 C ATOM 186 NZ LYS A 14 -7.914 5.606 -9.176 1.00 0.00 N ATOM 0 H LYS A 14 -3.676 3.978 -6.559 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.900 5.879 -4.812 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.906 3.077 -5.485 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.876 4.447 -4.981 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.295 4.330 -7.599 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.005 3.973 -7.461 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.399 6.311 -6.569 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.694 6.661 -6.774 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.972 7.464 -8.757 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.871 6.186 -9.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.297 6.071 -10.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.590 4.649 -9.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.656 5.544 -8.450 1.00 0.00 H new ATOM 200 N CYS A 15 -5.186 4.735 -2.572 1.00 0.00 N ATOM 201 CA CYS A 15 -5.101 4.208 -1.178 1.00 0.00 C ATOM 202 C CYS A 15 -6.409 4.433 -0.411 1.00 0.00 C ATOM 203 O CYS A 15 -6.970 5.512 -0.450 1.00 0.00 O ATOM 204 CB CYS A 15 -3.967 4.911 -0.457 1.00 0.00 C ATOM 205 SG CYS A 15 -4.117 6.700 -0.261 1.00 0.00 S ATOM 0 H CYS A 15 -5.760 5.571 -2.680 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.920 3.134 -1.225 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.867 4.467 0.534 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.042 4.704 -0.994 1.00 0.00 H new ATOM 210 N ARG A 16 -6.852 3.398 0.258 1.00 0.00 N ATOM 211 CA ARG A 16 -8.117 3.475 1.060 1.00 0.00 C ATOM 212 C ARG A 16 -7.709 3.850 2.496 1.00 0.00 C ATOM 213 O ARG A 16 -8.390 4.595 3.172 1.00 0.00 O ATOM 214 CB ARG A 16 -8.821 2.090 0.997 1.00 0.00 C ATOM 215 CG ARG A 16 -8.001 0.998 1.723 1.00 0.00 C ATOM 216 CD ARG A 16 -8.549 -0.406 1.408 1.00 0.00 C ATOM 217 NE ARG A 16 -8.297 -0.710 -0.039 1.00 0.00 N ATOM 218 CZ ARG A 16 -9.224 -0.617 -0.960 1.00 0.00 C ATOM 219 NH1 ARG A 16 -10.442 -0.246 -0.663 1.00 0.00 N ATOM 220 NH2 ARG A 16 -8.889 -0.911 -2.186 1.00 0.00 N ATOM 0 H ARG A 16 -6.387 2.491 0.284 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.816 4.219 0.679 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -9.810 2.164 1.449 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.967 1.803 -0.044 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -6.956 1.061 1.419 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -8.031 1.171 2.799 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.065 -1.151 2.040 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.617 -0.451 1.623 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.361 -1.003 -0.319 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -10.686 -0.022 0.302 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -11.148 -0.180 -1.396 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.934 -1.201 -2.398 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.582 -0.851 -2.932 1.00 0.00 H new ATOM 234 N ARG A 17 -6.587 3.299 2.894 1.00 0.00 N ATOM 235 CA ARG A 17 -5.994 3.527 4.244 1.00 0.00 C ATOM 236 C ARG A 17 -4.513 3.852 4.019 1.00 0.00 C ATOM 237 O ARG A 17 -4.006 3.691 2.925 1.00 0.00 O ATOM 238 CB ARG A 17 -6.122 2.255 5.115 1.00 0.00 C ATOM 239 CG ARG A 17 -5.427 1.052 4.438 1.00 0.00 C ATOM 240 CD ARG A 17 -5.429 -0.168 5.355 1.00 0.00 C ATOM 241 NE ARG A 17 -4.678 -1.247 4.639 1.00 0.00 N ATOM 242 CZ ARG A 17 -4.257 -2.323 5.255 1.00 0.00 C ATOM 243 NH1 ARG A 17 -4.486 -2.493 6.531 1.00 0.00 N ATOM 244 NH2 ARG A 17 -3.606 -3.210 4.556 1.00 0.00 N ATOM 0 H ARG A 17 -6.036 2.672 2.307 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.509 4.336 4.762 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.677 2.433 6.094 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.175 2.026 5.280 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.937 0.811 3.505 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.401 1.317 4.182 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.956 0.065 6.309 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.448 -0.486 5.574 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.489 -1.141 3.642 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.997 -1.784 7.056 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.154 -3.335 7.001 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.439 -3.054 3.562 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.263 -4.060 5.003 1.00 0.00 H new ATOM 258 N ASP A 18 -3.858 4.294 5.060 1.00 0.00 N ATOM 259 CA ASP A 18 -2.419 4.646 4.972 1.00 0.00 C ATOM 260 C ASP A 18 -1.525 3.537 4.414 1.00 0.00 C ATOM 261 O ASP A 18 -0.761 3.755 3.492 1.00 0.00 O ATOM 262 CB ASP A 18 -1.982 5.058 6.389 1.00 0.00 C ATOM 263 CG ASP A 18 -2.460 6.484 6.766 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.360 7.002 6.121 1.00 0.00 O ATOM 265 OD2 ASP A 18 -1.875 6.987 7.710 1.00 0.00 O ATOM 0 H ASP A 18 -4.272 4.427 5.983 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.301 5.457 4.253 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.378 4.343 7.110 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.895 5.012 6.458 1.00 0.00 H new ATOM 270 N SER A 19 -1.656 2.378 4.994 1.00 0.00 N ATOM 271 CA SER A 19 -0.842 1.206 4.554 1.00 0.00 C ATOM 272 C SER A 19 -1.306 0.564 3.237 1.00 0.00 C ATOM 273 O SER A 19 -0.777 -0.450 2.822 1.00 0.00 O ATOM 274 CB SER A 19 -0.885 0.205 5.684 1.00 0.00 C ATOM 275 OG SER A 19 -2.251 -0.172 5.810 1.00 0.00 O ATOM 0 H SER A 19 -2.299 2.188 5.763 1.00 0.00 H new ATOM 0 HA SER A 19 0.170 1.548 4.339 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.258 -0.660 5.466 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.512 0.643 6.610 1.00 0.00 H new ATOM 0 HG SER A 19 -2.344 -0.827 6.533 1.00 0.00 H new ATOM 281 N ASP A 20 -2.280 1.180 2.621 1.00 0.00 N ATOM 282 CA ASP A 20 -2.820 0.652 1.322 1.00 0.00 C ATOM 283 C ASP A 20 -1.879 1.072 0.182 1.00 0.00 C ATOM 284 O ASP A 20 -1.973 0.592 -0.930 1.00 0.00 O ATOM 285 CB ASP A 20 -4.209 1.230 1.063 1.00 0.00 C ATOM 286 CG ASP A 20 -4.948 0.350 0.035 1.00 0.00 C ATOM 287 OD1 ASP A 20 -5.368 -0.717 0.454 1.00 0.00 O ATOM 288 OD2 ASP A 20 -5.054 0.779 -1.101 1.00 0.00 O ATOM 0 H ASP A 20 -2.730 2.030 2.959 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.887 -0.435 1.373 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.775 1.275 1.993 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.126 2.251 0.691 1.00 0.00 H new ATOM 293 N CYS A 21 -0.999 1.973 0.532 1.00 0.00 N ATOM 294 CA CYS A 21 0.013 2.521 -0.413 1.00 0.00 C ATOM 295 C CYS A 21 1.264 1.610 -0.347 1.00 0.00 C ATOM 296 O CYS A 21 1.512 1.037 0.698 1.00 0.00 O ATOM 297 CB CYS A 21 0.379 3.910 0.023 1.00 0.00 C ATOM 298 SG CYS A 21 1.590 4.644 -1.089 1.00 0.00 S ATOM 0 H CYS A 21 -0.941 2.365 1.472 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.378 2.553 -1.430 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.515 4.532 0.053 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.781 3.882 1.036 1.00 0.00 H new ATOM 303 N PRO A 22 2.023 1.483 -1.417 1.00 0.00 N ATOM 304 CA PRO A 22 3.317 0.730 -1.385 1.00 0.00 C ATOM 305 C PRO A 22 4.361 1.524 -0.576 1.00 0.00 C ATOM 306 O PRO A 22 4.153 2.687 -0.296 1.00 0.00 O ATOM 307 CB PRO A 22 3.720 0.543 -2.851 1.00 0.00 C ATOM 308 CG PRO A 22 2.612 1.187 -3.713 1.00 0.00 C ATOM 309 CD PRO A 22 1.738 2.037 -2.779 1.00 0.00 C ATOM 0 HA PRO A 22 3.234 -0.240 -0.894 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.683 1.013 -3.048 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.827 -0.515 -3.089 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.047 1.805 -4.499 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.014 0.420 -4.205 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.996 3.094 -2.842 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.681 1.951 -3.032 1.00 0.00 H new ATOM 317 N GLY A 23 5.450 0.886 -0.220 1.00 0.00 N ATOM 318 CA GLY A 23 6.518 1.588 0.569 1.00 0.00 C ATOM 319 C GLY A 23 6.097 1.907 2.002 1.00 0.00 C ATOM 320 O GLY A 23 5.142 1.360 2.521 1.00 0.00 O ATOM 0 H GLY A 23 5.648 -0.090 -0.440 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.413 0.966 0.590 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.786 2.515 0.061 1.00 0.00 H new ATOM 324 N ALA A 24 6.848 2.807 2.587 1.00 0.00 N ATOM 325 CA ALA A 24 6.590 3.252 3.993 1.00 0.00 C ATOM 326 C ALA A 24 5.524 4.365 3.984 1.00 0.00 C ATOM 327 O ALA A 24 5.350 5.093 4.942 1.00 0.00 O ATOM 328 CB ALA A 24 7.915 3.758 4.565 1.00 0.00 C ATOM 0 H ALA A 24 7.645 3.261 2.141 1.00 0.00 H new ATOM 0 HA ALA A 24 6.215 2.435 4.610 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.764 4.092 5.592 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.649 2.953 4.549 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.277 4.591 3.962 1.00 0.00 H new ATOM 334 N CYS A 25 4.847 4.438 2.869 1.00 0.00 N ATOM 335 CA CYS A 25 3.765 5.437 2.629 1.00 0.00 C ATOM 336 C CYS A 25 2.561 5.338 3.574 1.00 0.00 C ATOM 337 O CYS A 25 2.394 4.395 4.323 1.00 0.00 O ATOM 338 CB CYS A 25 3.261 5.258 1.207 1.00 0.00 C ATOM 339 SG CYS A 25 4.441 5.385 -0.159 1.00 0.00 S ATOM 0 H CYS A 25 5.009 3.815 2.078 1.00 0.00 H new ATOM 0 HA CYS A 25 4.214 6.413 2.811 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.789 4.277 1.145 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.480 5.999 1.038 1.00 0.00 H new ATOM 344 N ILE A 26 1.769 6.370 3.465 1.00 0.00 N ATOM 345 CA ILE A 26 0.513 6.528 4.255 1.00 0.00 C ATOM 346 C ILE A 26 -0.529 6.898 3.185 1.00 0.00 C ATOM 347 O ILE A 26 -0.318 6.640 2.014 1.00 0.00 O ATOM 348 CB ILE A 26 0.652 7.675 5.307 1.00 0.00 C ATOM 349 CG1 ILE A 26 1.076 9.022 4.639 1.00 0.00 C ATOM 350 CG2 ILE A 26 1.618 7.222 6.435 1.00 0.00 C ATOM 351 CD1 ILE A 26 2.588 9.248 4.655 1.00 0.00 C ATOM 0 H ILE A 26 1.952 7.147 2.829 1.00 0.00 H new ATOM 0 HA ILE A 26 0.252 5.635 4.822 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.320 7.873 5.759 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.723 9.036 3.608 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.586 9.847 5.155 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.718 8.020 7.171 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.220 6.330 6.918 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.596 6.998 6.008 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.819 10.200 4.177 1.00 0.00 H new ATOM 0 HD12 ILE A 26 2.943 9.264 5.686 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.082 8.441 4.114 1.00 0.00 H new ATOM 363 N CYS A 27 -1.620 7.484 3.601 1.00 0.00 N ATOM 364 CA CYS A 27 -2.678 7.874 2.619 1.00 0.00 C ATOM 365 C CYS A 27 -3.282 9.245 2.890 1.00 0.00 C ATOM 366 O CYS A 27 -3.713 9.538 3.989 1.00 0.00 O ATOM 367 CB CYS A 27 -3.768 6.816 2.657 1.00 0.00 C ATOM 368 SG CYS A 27 -5.123 6.954 1.470 1.00 0.00 S ATOM 0 H CYS A 27 -1.826 7.710 4.574 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.213 7.939 1.635 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.296 5.844 2.514 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.199 6.816 3.658 1.00 0.00 H new ATOM 373 N ARG A 28 -3.282 10.038 1.849 1.00 0.00 N ATOM 374 CA ARG A 28 -3.841 11.422 1.934 1.00 0.00 C ATOM 375 C ARG A 28 -5.372 11.383 1.847 1.00 0.00 C ATOM 376 O ARG A 28 -5.962 10.369 1.528 1.00 0.00 O ATOM 377 CB ARG A 28 -3.280 12.265 0.785 1.00 0.00 C ATOM 378 CG ARG A 28 -1.737 12.281 0.799 1.00 0.00 C ATOM 379 CD ARG A 28 -1.207 12.980 2.064 1.00 0.00 C ATOM 380 NE ARG A 28 0.281 13.076 1.952 1.00 0.00 N ATOM 381 CZ ARG A 28 1.018 13.500 2.949 1.00 0.00 C ATOM 382 NH1 ARG A 28 0.470 13.850 4.083 1.00 0.00 N ATOM 383 NH2 ARG A 28 2.306 13.562 2.773 1.00 0.00 N ATOM 0 H ARG A 28 -2.914 9.783 0.933 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.556 11.865 2.888 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.633 11.867 -0.166 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.657 13.285 0.863 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.358 11.260 0.757 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.366 12.795 -0.088 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.646 13.973 2.163 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.486 12.418 2.955 1.00 0.00 H new ATOM 0 HE ARG A 28 0.733 12.805 1.079 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.542 13.795 4.199 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.054 14.178 4.852 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.713 13.285 1.879 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.909 13.888 3.529 1.00 0.00 H new ATOM 397 N GLY A 29 -5.955 12.518 2.137 1.00 0.00 N ATOM 398 CA GLY A 29 -7.443 12.663 2.110 1.00 0.00 C ATOM 399 C GLY A 29 -8.034 12.650 0.695 1.00 0.00 C ATOM 400 O GLY A 29 -9.240 12.603 0.549 1.00 0.00 O ATOM 0 H GLY A 29 -5.453 13.367 2.396 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.889 11.854 2.689 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.718 13.596 2.601 1.00 0.00 H new ATOM 404 N ASN A 30 -7.183 12.690 -0.301 1.00 0.00 N ATOM 405 CA ASN A 30 -7.687 12.682 -1.715 1.00 0.00 C ATOM 406 C ASN A 30 -7.950 11.258 -2.242 1.00 0.00 C ATOM 407 O ASN A 30 -8.503 11.095 -3.313 1.00 0.00 O ATOM 408 CB ASN A 30 -6.646 13.402 -2.623 1.00 0.00 C ATOM 409 CG ASN A 30 -5.258 12.746 -2.624 1.00 0.00 C ATOM 410 OD1 ASN A 30 -5.036 11.679 -1.916 1.00 0.00 O flip ATOM 411 ND2 ASN A 30 -4.350 13.209 -3.284 1.00 0.00 N flip ATOM 0 H ASN A 30 -6.169 12.728 -0.200 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.643 13.206 -1.735 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.026 13.426 -3.644 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.547 14.437 -2.295 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.504 14.046 -3.847 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.434 12.761 -3.276 1.00 0.00 H new ATOM 418 N GLY A 31 -7.550 10.275 -1.472 1.00 0.00 N ATOM 419 CA GLY A 31 -7.743 8.844 -1.868 1.00 0.00 C ATOM 420 C GLY A 31 -6.515 8.330 -2.632 1.00 0.00 C ATOM 421 O GLY A 31 -6.614 7.419 -3.433 1.00 0.00 O ATOM 0 H GLY A 31 -7.090 10.406 -0.571 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.909 8.234 -0.980 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.633 8.749 -2.491 1.00 0.00 H new ATOM 425 N TYR A 32 -5.393 8.944 -2.348 1.00 0.00 N ATOM 426 CA TYR A 32 -4.095 8.575 -2.995 1.00 0.00 C ATOM 427 C TYR A 32 -2.986 8.656 -1.948 1.00 0.00 C ATOM 428 O TYR A 32 -3.072 9.406 -0.996 1.00 0.00 O ATOM 429 CB TYR A 32 -3.691 9.546 -4.117 1.00 0.00 C ATOM 430 CG TYR A 32 -4.717 9.636 -5.254 1.00 0.00 C ATOM 431 CD1 TYR A 32 -5.932 10.264 -5.069 1.00 0.00 C ATOM 432 CD2 TYR A 32 -4.427 9.094 -6.490 1.00 0.00 C ATOM 433 CE1 TYR A 32 -6.842 10.350 -6.099 1.00 0.00 C ATOM 434 CE2 TYR A 32 -5.337 9.180 -7.522 1.00 0.00 C ATOM 435 CZ TYR A 32 -6.552 9.810 -7.334 1.00 0.00 C ATOM 436 OH TYR A 32 -7.471 9.903 -8.362 1.00 0.00 O ATOM 0 H TYR A 32 -5.321 9.707 -1.675 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.225 7.576 -3.412 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.546 10.539 -3.691 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.732 9.232 -4.529 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -6.171 10.692 -4.107 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.480 8.599 -6.650 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.789 10.844 -5.938 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.098 8.752 -8.484 1.00 0.00 H new ATOM 0 HH TYR A 32 -7.032 9.695 -9.213 1.00 0.00 H new ATOM 446 N CYS A 33 -1.987 7.854 -2.194 1.00 0.00 N ATOM 447 CA CYS A 33 -0.770 7.751 -1.318 1.00 0.00 C ATOM 448 C CYS A 33 -0.236 9.094 -0.770 1.00 0.00 C ATOM 449 O CYS A 33 -0.497 10.144 -1.328 1.00 0.00 O ATOM 450 CB CYS A 33 0.353 7.077 -2.121 1.00 0.00 C ATOM 451 SG CYS A 33 0.348 5.321 -2.521 1.00 0.00 S ATOM 0 H CYS A 33 -1.959 7.235 -3.004 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.079 7.173 -0.447 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.420 7.611 -3.069 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.280 7.269 -1.580 1.00 0.00 H new ATOM 456 N GLY A 34 0.505 9.000 0.312 1.00 0.00 N ATOM 457 CA GLY A 34 1.097 10.214 0.964 1.00 0.00 C ATOM 458 C GLY A 34 2.514 9.980 1.487 1.00 0.00 C ATOM 459 O GLY A 34 2.872 8.860 1.791 1.00 0.00 O ATOM 0 H GLY A 34 0.727 8.120 0.777 1.00 0.00 H new ATOM 0 HA2 GLY A 34 1.111 11.034 0.246 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.457 10.524 1.790 1.00 0.00 H new TER 463 GLY A 34