USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 351 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: B 18 ASN : amide:sc= -0.133 K(o=-0.38,f=-4.4!) USER MOD Set 1.2: B 35 SER OG : rot 180:sc= -0.245 USER MOD Set 2.1: B 10 THR OG1 : rot -82:sc= 1.26 USER MOD Set 2.2: B 24 GLN :FLIP amide:sc= -0.621 F(o=-1.2!,f=0.64) USER MOD Single : B 6 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.15) USER MOD Single : B 8 SER OG : rot 26:sc= -1.27 USER MOD Single : B 12 SER OG : rot 180:sc= 0 USER MOD Single : B 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 23 ASN : amide:sc= -0.0802 K(o=-0.08,f=-1.4!) USER MOD Single : B 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 33 HIS : no HD1:sc= -3.46! C(o=-3.5!,f=-4.1!) USER MOD Single : B 37 ASN :FLIP amide:sc= -4.13! C(o=-6.1!,f=-4.1!) USER MOD Single : B 38 TYR OH : rot -122:sc= 0.225 USER MOD Single : B 43 HIS : no HE2:sc= 0.4 K(o=0.4,f=-5.3!) USER MOD Single : B 44 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0233) USER MOD Single : B 48 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU B 3 4.093 -12.169 -1.374 1.00 0.00 N ATOM 38 CA LEU B 3 3.945 -10.946 -0.613 1.00 0.00 C ATOM 39 C LEU B 3 2.935 -11.123 0.506 1.00 0.00 C ATOM 40 O LEU B 3 1.953 -11.850 0.359 1.00 0.00 O ATOM 41 CB LEU B 3 3.484 -9.820 -1.536 1.00 0.00 C ATOM 42 CG LEU B 3 4.412 -9.525 -2.716 1.00 0.00 C ATOM 43 CD1 LEU B 3 3.736 -8.601 -3.714 1.00 0.00 C ATOM 44 CD2 LEU B 3 5.717 -8.918 -2.230 1.00 0.00 C ATOM 0 HA LEU B 3 4.911 -10.696 -0.175 1.00 0.00 H new ATOM 0 HB2 LEU B 3 2.497 -10.071 -1.924 1.00 0.00 H new ATOM 0 HB3 LEU B 3 3.372 -8.910 -0.946 1.00 0.00 H new ATOM 0 HG LEU B 3 4.635 -10.467 -3.218 1.00 0.00 H new ATOM 0 HD11 LEU B 3 4.414 -8.404 -4.545 1.00 0.00 H new ATOM 0 HD12 LEU B 3 2.828 -9.073 -4.090 1.00 0.00 H new ATOM 0 HD13 LEU B 3 3.480 -7.661 -3.224 1.00 0.00 H new ATOM 0 HD21 LEU B 3 6.364 -8.715 -3.083 1.00 0.00 H new ATOM 0 HD22 LEU B 3 5.511 -7.987 -1.702 1.00 0.00 H new ATOM 0 HD23 LEU B 3 6.214 -9.616 -1.556 1.00 0.00 H new ATOM 56 N CYS B 4 3.184 -10.457 1.617 1.00 0.00 N ATOM 57 CA CYS B 4 2.245 -10.429 2.720 1.00 0.00 C ATOM 58 C CYS B 4 1.628 -9.044 2.817 1.00 0.00 C ATOM 59 O CYS B 4 2.335 -8.031 2.822 1.00 0.00 O ATOM 60 CB CYS B 4 2.939 -10.824 4.023 1.00 0.00 C ATOM 61 SG CYS B 4 3.419 -12.580 4.087 1.00 0.00 S ATOM 0 H CYS B 4 4.038 -9.923 1.779 1.00 0.00 H new ATOM 0 HA CYS B 4 1.450 -11.153 2.543 1.00 0.00 H new ATOM 0 HB2 CYS B 4 3.828 -10.207 4.153 1.00 0.00 H new ATOM 0 HB3 CYS B 4 2.275 -10.606 4.860 1.00 0.00 H new ATOM 66 N GLU B 5 0.311 -8.999 2.870 1.00 0.00 N ATOM 67 CA GLU B 5 -0.414 -7.748 2.756 1.00 0.00 C ATOM 68 C GLU B 5 -0.514 -7.023 4.090 1.00 0.00 C ATOM 69 O GLU B 5 -0.586 -7.640 5.154 1.00 0.00 O ATOM 70 CB GLU B 5 -1.825 -7.967 2.207 1.00 0.00 C ATOM 71 CG GLU B 5 -1.973 -9.146 1.263 1.00 0.00 C ATOM 72 CD GLU B 5 -2.111 -10.467 1.992 1.00 0.00 C ATOM 73 OE1 GLU B 5 -3.236 -10.802 2.409 1.00 0.00 O ATOM 74 OE2 GLU B 5 -1.096 -11.170 2.165 1.00 0.00 O ATOM 0 H GLU B 5 -0.282 -9.820 2.992 1.00 0.00 H new ATOM 0 HA GLU B 5 0.155 -7.131 2.061 1.00 0.00 H new ATOM 0 HB2 GLU B 5 -2.507 -8.105 3.046 1.00 0.00 H new ATOM 0 HB3 GLU B 5 -2.140 -7.063 1.686 1.00 0.00 H new ATOM 0 HG2 GLU B 5 -2.847 -8.992 0.631 1.00 0.00 H new ATOM 0 HG3 GLU B 5 -1.106 -9.189 0.603 1.00 0.00 H new ATOM 81 N LYS B 6 -0.526 -5.708 4.007 1.00 0.00 N ATOM 82 CA LYS B 6 -0.718 -4.844 5.155 1.00 0.00 C ATOM 83 C LYS B 6 -1.688 -3.736 4.774 1.00 0.00 C ATOM 84 O LYS B 6 -1.487 -3.060 3.764 1.00 0.00 O ATOM 85 CB LYS B 6 0.618 -4.241 5.589 1.00 0.00 C ATOM 86 CG LYS B 6 0.525 -3.339 6.809 1.00 0.00 C ATOM 87 CD LYS B 6 1.853 -2.659 7.095 1.00 0.00 C ATOM 88 CE LYS B 6 1.790 -1.798 8.348 1.00 0.00 C ATOM 89 NZ LYS B 6 1.555 -2.605 9.574 1.00 0.00 N ATOM 0 H LYS B 6 -0.401 -5.203 3.130 1.00 0.00 H new ATOM 0 HA LYS B 6 -1.122 -5.421 5.986 1.00 0.00 H new ATOM 0 HB2 LYS B 6 1.318 -5.050 5.801 1.00 0.00 H new ATOM 0 HB3 LYS B 6 1.033 -3.670 4.759 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -0.245 -2.585 6.648 1.00 0.00 H new ATOM 0 HG3 LYS B 6 0.220 -3.926 7.676 1.00 0.00 H new ATOM 0 HD2 LYS B 6 2.630 -3.414 7.212 1.00 0.00 H new ATOM 0 HD3 LYS B 6 2.135 -2.040 6.243 1.00 0.00 H new ATOM 0 HE2 LYS B 6 2.723 -1.244 8.453 1.00 0.00 H new ATOM 0 HE3 LYS B 6 0.993 -1.062 8.241 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 1.720 -2.015 10.415 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 0.574 -2.949 9.580 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 2.206 -3.416 9.586 1.00 0.00 H new ATOM 103 N PRO B 7 -2.765 -3.549 5.546 1.00 0.00 N ATOM 104 CA PRO B 7 -3.751 -2.509 5.263 1.00 0.00 C ATOM 105 C PRO B 7 -3.117 -1.124 5.292 1.00 0.00 C ATOM 106 O PRO B 7 -2.349 -0.806 6.204 1.00 0.00 O ATOM 107 CB PRO B 7 -4.788 -2.664 6.380 1.00 0.00 C ATOM 108 CG PRO B 7 -4.566 -4.030 6.936 1.00 0.00 C ATOM 109 CD PRO B 7 -3.103 -4.318 6.751 1.00 0.00 C ATOM 0 HA PRO B 7 -4.188 -2.610 4.270 1.00 0.00 H new ATOM 0 HB2 PRO B 7 -4.657 -1.901 7.147 1.00 0.00 H new ATOM 0 HB3 PRO B 7 -5.802 -2.557 5.994 1.00 0.00 H new ATOM 0 HG2 PRO B 7 -4.842 -4.072 7.990 1.00 0.00 H new ATOM 0 HG3 PRO B 7 -5.178 -4.767 6.416 1.00 0.00 H new ATOM 0 HD2 PRO B 7 -2.516 -3.998 7.612 1.00 0.00 H new ATOM 0 HD3 PRO B 7 -2.915 -5.383 6.616 1.00 0.00 H new ATOM 117 N SER B 8 -3.433 -0.323 4.280 1.00 0.00 N ATOM 118 CA SER B 8 -2.831 0.990 4.104 1.00 0.00 C ATOM 119 C SER B 8 -2.960 1.838 5.362 1.00 0.00 C ATOM 120 O SER B 8 -4.057 2.007 5.899 1.00 0.00 O ATOM 121 CB SER B 8 -3.505 1.711 2.942 1.00 0.00 C ATOM 122 OG SER B 8 -4.893 1.864 3.191 1.00 0.00 O ATOM 0 H SER B 8 -4.113 -0.567 3.560 1.00 0.00 H new ATOM 0 HA SER B 8 -1.771 0.846 3.895 1.00 0.00 H new ATOM 0 HB2 SER B 8 -3.045 2.689 2.797 1.00 0.00 H new ATOM 0 HB3 SER B 8 -3.355 1.148 2.021 1.00 0.00 H new ATOM 0 HG SER B 8 -5.054 1.860 4.158 1.00 0.00 H new ATOM 128 N GLY B 9 -1.844 2.370 5.817 1.00 0.00 N ATOM 129 CA GLY B 9 -1.860 3.265 6.946 1.00 0.00 C ATOM 130 C GLY B 9 -1.766 4.701 6.498 1.00 0.00 C ATOM 131 O GLY B 9 -1.688 5.617 7.316 1.00 0.00 O ATOM 0 H GLY B 9 -0.920 2.197 5.421 1.00 0.00 H new ATOM 0 HA2 GLY B 9 -2.776 3.118 7.518 1.00 0.00 H new ATOM 0 HA3 GLY B 9 -1.028 3.032 7.611 1.00 0.00 H new ATOM 135 N THR B 10 -1.772 4.895 5.188 1.00 0.00 N ATOM 136 CA THR B 10 -1.654 6.221 4.615 1.00 0.00 C ATOM 137 C THR B 10 -2.878 6.543 3.771 1.00 0.00 C ATOM 138 O THR B 10 -3.003 7.633 3.207 1.00 0.00 O ATOM 139 CB THR B 10 -0.377 6.334 3.761 1.00 0.00 C ATOM 140 OG1 THR B 10 -0.314 5.248 2.824 1.00 0.00 O ATOM 141 CG2 THR B 10 0.864 6.327 4.643 1.00 0.00 C ATOM 0 H THR B 10 -1.858 4.145 4.502 1.00 0.00 H new ATOM 0 HA THR B 10 -1.589 6.941 5.431 1.00 0.00 H new ATOM 0 HB THR B 10 -0.411 7.278 3.217 1.00 0.00 H new ATOM 0 HG1 THR B 10 0.046 4.452 3.269 1.00 0.00 H new ATOM 0 HG21 THR B 10 1.754 6.408 4.019 1.00 0.00 H new ATOM 0 HG22 THR B 10 0.826 7.171 5.332 1.00 0.00 H new ATOM 0 HG23 THR B 10 0.902 5.397 5.211 1.00 0.00 H new ATOM 149 N TRP B 11 -3.787 5.584 3.699 1.00 0.00 N ATOM 150 CA TRP B 11 -5.006 5.734 2.929 1.00 0.00 C ATOM 151 C TRP B 11 -6.196 5.439 3.832 1.00 0.00 C ATOM 152 O TRP B 11 -6.026 4.947 4.949 1.00 0.00 O ATOM 153 CB TRP B 11 -4.990 4.773 1.735 1.00 0.00 C ATOM 154 CG TRP B 11 -5.866 5.182 0.583 1.00 0.00 C ATOM 155 CD1 TRP B 11 -7.223 5.078 0.493 1.00 0.00 C ATOM 156 CD2 TRP B 11 -5.430 5.739 -0.664 1.00 0.00 C ATOM 157 NE1 TRP B 11 -7.659 5.575 -0.707 1.00 0.00 N ATOM 158 CE2 TRP B 11 -6.576 5.977 -1.439 1.00 0.00 C ATOM 159 CE3 TRP B 11 -4.181 6.069 -1.194 1.00 0.00 C ATOM 160 CZ2 TRP B 11 -6.513 6.530 -2.713 1.00 0.00 C ATOM 161 CZ3 TRP B 11 -4.116 6.615 -2.460 1.00 0.00 C ATOM 162 CH2 TRP B 11 -5.277 6.841 -3.209 1.00 0.00 C ATOM 0 H TRP B 11 -3.699 4.684 4.171 1.00 0.00 H new ATOM 0 HA TRP B 11 -5.083 6.753 2.549 1.00 0.00 H new ATOM 0 HB2 TRP B 11 -3.965 4.678 1.377 1.00 0.00 H new ATOM 0 HB3 TRP B 11 -5.301 3.786 2.077 1.00 0.00 H new ATOM 0 HD1 TRP B 11 -7.862 4.663 1.258 1.00 0.00 H new ATOM 0 HE1 TRP B 11 -8.632 5.635 -1.006 1.00 0.00 H new ATOM 0 HE3 TRP B 11 -3.280 5.900 -0.623 1.00 0.00 H new ATOM 0 HZ2 TRP B 11 -7.408 6.708 -3.290 1.00 0.00 H new ATOM 0 HZ3 TRP B 11 -3.154 6.872 -2.879 1.00 0.00 H new ATOM 0 HH2 TRP B 11 -5.195 7.269 -4.197 1.00 0.00 H new ATOM 173 N SER B 12 -7.383 5.730 3.347 1.00 0.00 N ATOM 174 CA SER B 12 -8.596 5.522 4.118 1.00 0.00 C ATOM 175 C SER B 12 -9.812 5.478 3.197 1.00 0.00 C ATOM 176 O SER B 12 -9.953 6.317 2.302 1.00 0.00 O ATOM 177 CB SER B 12 -8.754 6.633 5.162 1.00 0.00 C ATOM 178 OG SER B 12 -9.772 6.323 6.103 1.00 0.00 O ATOM 0 H SER B 12 -7.538 6.115 2.415 1.00 0.00 H new ATOM 0 HA SER B 12 -8.522 4.565 4.635 1.00 0.00 H new ATOM 0 HB2 SER B 12 -7.808 6.781 5.683 1.00 0.00 H new ATOM 0 HB3 SER B 12 -8.993 7.572 4.662 1.00 0.00 H new ATOM 0 HG SER B 12 -9.847 7.050 6.756 1.00 0.00 H new ATOM 184 N GLY B 13 -10.671 4.489 3.405 1.00 0.00 N ATOM 185 CA GLY B 13 -11.879 4.368 2.612 1.00 0.00 C ATOM 186 C GLY B 13 -11.650 3.563 1.353 1.00 0.00 C ATOM 187 O GLY B 13 -10.635 2.877 1.226 1.00 0.00 O ATOM 0 H GLY B 13 -10.552 3.764 4.113 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -12.659 3.894 3.209 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -12.240 5.362 2.347 1.00 0.00 H new ATOM 191 N VAL B 14 -12.591 3.636 0.424 1.00 0.00 N ATOM 192 CA VAL B 14 -12.464 2.946 -0.836 1.00 0.00 C ATOM 193 C VAL B 14 -11.544 3.723 -1.764 1.00 0.00 C ATOM 194 O VAL B 14 -11.800 4.882 -2.087 1.00 0.00 O ATOM 195 CB VAL B 14 -13.834 2.760 -1.511 1.00 0.00 C ATOM 196 CG1 VAL B 14 -13.687 2.032 -2.829 1.00 0.00 C ATOM 197 CG2 VAL B 14 -14.791 2.015 -0.593 1.00 0.00 C ATOM 0 H VAL B 14 -13.453 4.171 0.527 1.00 0.00 H new ATOM 0 HA VAL B 14 -12.041 1.961 -0.637 1.00 0.00 H new ATOM 0 HB VAL B 14 -14.250 3.748 -1.710 1.00 0.00 H new ATOM 0 HG11 VAL B 14 -14.668 1.911 -3.289 1.00 0.00 H new ATOM 0 HG12 VAL B 14 -13.043 2.608 -3.493 1.00 0.00 H new ATOM 0 HG13 VAL B 14 -13.244 1.051 -2.655 1.00 0.00 H new ATOM 0 HG21 VAL B 14 -15.753 1.895 -1.091 1.00 0.00 H new ATOM 0 HG22 VAL B 14 -14.379 1.034 -0.357 1.00 0.00 H new ATOM 0 HG23 VAL B 14 -14.927 2.582 0.328 1.00 0.00 H new ATOM 207 N CYS B 15 -10.470 3.087 -2.174 1.00 0.00 N ATOM 208 CA CYS B 15 -9.505 3.715 -3.057 1.00 0.00 C ATOM 209 C CYS B 15 -9.886 3.484 -4.511 1.00 0.00 C ATOM 210 O CYS B 15 -10.273 2.383 -4.900 1.00 0.00 O ATOM 211 CB CYS B 15 -8.110 3.171 -2.766 1.00 0.00 C ATOM 212 SG CYS B 15 -8.050 1.365 -2.556 1.00 0.00 S ATOM 0 H CYS B 15 -10.239 2.129 -1.910 1.00 0.00 H new ATOM 0 HA CYS B 15 -9.504 4.790 -2.878 1.00 0.00 H new ATOM 0 HB2 CYS B 15 -7.443 3.454 -3.581 1.00 0.00 H new ATOM 0 HB3 CYS B 15 -7.728 3.645 -1.862 1.00 0.00 H new ATOM 217 N GLY B 16 -9.793 4.545 -5.298 1.00 0.00 N ATOM 218 CA GLY B 16 -10.194 4.491 -6.689 1.00 0.00 C ATOM 219 C GLY B 16 -9.187 3.783 -7.561 1.00 0.00 C ATOM 220 O GLY B 16 -9.550 3.075 -8.498 1.00 0.00 O ATOM 0 H GLY B 16 -9.443 5.453 -4.994 1.00 0.00 H new ATOM 0 HA2 GLY B 16 -11.155 3.983 -6.766 1.00 0.00 H new ATOM 0 HA3 GLY B 16 -10.339 5.506 -7.060 1.00 0.00 H new ATOM 224 N ASN B 17 -7.923 3.985 -7.255 1.00 0.00 N ATOM 225 CA ASN B 17 -6.848 3.475 -8.082 1.00 0.00 C ATOM 226 C ASN B 17 -5.938 2.565 -7.273 1.00 0.00 C ATOM 227 O ASN B 17 -5.353 2.985 -6.272 1.00 0.00 O ATOM 228 CB ASN B 17 -6.042 4.641 -8.645 1.00 0.00 C ATOM 229 CG ASN B 17 -6.841 5.527 -9.576 1.00 0.00 C ATOM 230 OD1 ASN B 17 -6.894 5.302 -10.787 1.00 0.00 O ATOM 231 ND2 ASN B 17 -7.464 6.550 -9.015 1.00 0.00 N ATOM 0 H ASN B 17 -7.612 4.503 -6.433 1.00 0.00 H new ATOM 0 HA ASN B 17 -7.278 2.897 -8.900 1.00 0.00 H new ATOM 0 HB2 ASN B 17 -5.662 5.243 -7.820 1.00 0.00 H new ATOM 0 HB3 ASN B 17 -5.176 4.250 -9.180 1.00 0.00 H new ATOM 0 HD21 ASN B 17 -8.015 7.189 -9.589 1.00 0.00 H new ATOM 0 HD22 ASN B 17 -7.394 6.700 -8.009 1.00 0.00 H new ATOM 238 N ASN B 18 -5.821 1.321 -7.714 1.00 0.00 N ATOM 239 CA ASN B 18 -4.967 0.342 -7.051 1.00 0.00 C ATOM 240 C ASN B 18 -3.502 0.731 -7.181 1.00 0.00 C ATOM 241 O ASN B 18 -2.692 0.448 -6.301 1.00 0.00 O ATOM 242 CB ASN B 18 -5.189 -1.065 -7.626 1.00 0.00 C ATOM 243 CG ASN B 18 -4.818 -1.190 -9.096 1.00 0.00 C ATOM 244 OD1 ASN B 18 -4.946 -0.245 -9.873 1.00 0.00 O ATOM 245 ND2 ASN B 18 -4.348 -2.366 -9.486 1.00 0.00 N ATOM 0 H ASN B 18 -6.310 0.962 -8.534 1.00 0.00 H new ATOM 0 HA ASN B 18 -5.236 0.329 -5.995 1.00 0.00 H new ATOM 0 HB2 ASN B 18 -4.602 -1.780 -7.050 1.00 0.00 H new ATOM 0 HB3 ASN B 18 -6.237 -1.338 -7.500 1.00 0.00 H new ATOM 0 HD21 ASN B 18 -4.078 -2.510 -10.459 1.00 0.00 H new ATOM 0 HD22 ASN B 18 -4.256 -3.127 -8.813 1.00 0.00 H new ATOM 252 N GLY B 19 -3.172 1.386 -8.281 1.00 0.00 N ATOM 253 CA GLY B 19 -1.821 1.846 -8.494 1.00 0.00 C ATOM 254 C GLY B 19 -1.498 3.081 -7.689 1.00 0.00 C ATOM 255 O GLY B 19 -0.380 3.235 -7.207 1.00 0.00 O ATOM 0 H GLY B 19 -3.822 1.608 -9.035 1.00 0.00 H new ATOM 0 HA2 GLY B 19 -1.124 1.051 -8.229 1.00 0.00 H new ATOM 0 HA3 GLY B 19 -1.675 2.058 -9.553 1.00 0.00 H new ATOM 259 N ALA B 20 -2.475 3.965 -7.542 1.00 0.00 N ATOM 260 CA ALA B 20 -2.317 5.131 -6.678 1.00 0.00 C ATOM 261 C ALA B 20 -2.136 4.665 -5.242 1.00 0.00 C ATOM 262 O ALA B 20 -1.341 5.226 -4.482 1.00 0.00 O ATOM 263 CB ALA B 20 -3.516 6.066 -6.795 1.00 0.00 C ATOM 0 H ALA B 20 -3.381 3.900 -8.006 1.00 0.00 H new ATOM 0 HA ALA B 20 -1.436 5.690 -6.992 1.00 0.00 H new ATOM 0 HB1 ALA B 20 -3.372 6.926 -6.141 1.00 0.00 H new ATOM 0 HB2 ALA B 20 -3.613 6.406 -7.826 1.00 0.00 H new ATOM 0 HB3 ALA B 20 -4.422 5.535 -6.502 1.00 0.00 H new ATOM 269 N CYS B 21 -2.880 3.622 -4.891 1.00 0.00 N ATOM 270 CA CYS B 21 -2.707 2.933 -3.623 1.00 0.00 C ATOM 271 C CYS B 21 -1.290 2.376 -3.529 1.00 0.00 C ATOM 272 O CYS B 21 -0.597 2.580 -2.531 1.00 0.00 O ATOM 273 CB CYS B 21 -3.744 1.808 -3.500 1.00 0.00 C ATOM 274 SG CYS B 21 -3.518 0.705 -2.067 1.00 0.00 S ATOM 0 H CYS B 21 -3.618 3.233 -5.478 1.00 0.00 H new ATOM 0 HA CYS B 21 -2.858 3.634 -2.802 1.00 0.00 H new ATOM 0 HB2 CYS B 21 -4.737 2.254 -3.443 1.00 0.00 H new ATOM 0 HB3 CYS B 21 -3.716 1.208 -4.409 1.00 0.00 H new ATOM 279 N ARG B 22 -0.844 1.713 -4.599 1.00 0.00 N ATOM 280 CA ARG B 22 0.493 1.136 -4.639 1.00 0.00 C ATOM 281 C ARG B 22 1.549 2.209 -4.439 1.00 0.00 C ATOM 282 O ARG B 22 2.400 2.092 -3.562 1.00 0.00 O ATOM 283 CB ARG B 22 0.725 0.406 -5.969 1.00 0.00 C ATOM 284 CG ARG B 22 2.155 -0.080 -6.172 1.00 0.00 C ATOM 285 CD ARG B 22 2.264 -0.994 -7.380 1.00 0.00 C ATOM 286 NE ARG B 22 3.653 -1.255 -7.771 1.00 0.00 N ATOM 287 CZ ARG B 22 4.041 -1.449 -9.035 1.00 0.00 C ATOM 288 NH1 ARG B 22 3.158 -1.372 -10.022 1.00 0.00 N ATOM 289 NH2 ARG B 22 5.313 -1.713 -9.309 1.00 0.00 N ATOM 0 H ARG B 22 -1.392 1.565 -5.446 1.00 0.00 H new ATOM 0 HA ARG B 22 0.575 0.415 -3.826 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.051 -0.449 -6.024 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.460 1.074 -6.789 1.00 0.00 H new ATOM 0 HG2 ARG B 22 2.817 0.776 -6.301 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.490 -0.611 -5.281 1.00 0.00 H new ATOM 0 HD2 ARG B 22 1.769 -1.940 -7.160 1.00 0.00 H new ATOM 0 HD3 ARG B 22 1.733 -0.544 -8.219 1.00 0.00 H new ATOM 0 HE ARG B 22 4.362 -1.290 -7.038 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.181 -1.164 -9.817 1.00 0.00 H new ATOM 0 HH12 ARG B 22 3.456 -1.520 -10.986 1.00 0.00 H new ATOM 0 HH21 ARG B 22 5.997 -1.768 -8.554 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.607 -1.861 -10.275 1.00 0.00 H new ATOM 303 N ASN B 23 1.459 3.264 -5.234 1.00 0.00 N ATOM 304 CA ASN B 23 2.435 4.330 -5.234 1.00 0.00 C ATOM 305 C ASN B 23 2.574 4.987 -3.867 1.00 0.00 C ATOM 306 O ASN B 23 3.675 5.358 -3.461 1.00 0.00 O ATOM 307 CB ASN B 23 2.041 5.362 -6.284 1.00 0.00 C ATOM 308 CG ASN B 23 2.474 4.974 -7.683 1.00 0.00 C ATOM 309 OD1 ASN B 23 3.452 4.250 -7.865 1.00 0.00 O ATOM 310 ND2 ASN B 23 1.755 5.461 -8.680 1.00 0.00 N ATOM 0 H ASN B 23 0.699 3.401 -5.900 1.00 0.00 H new ATOM 0 HA ASN B 23 3.408 3.902 -5.475 1.00 0.00 H new ATOM 0 HB2 ASN B 23 0.959 5.495 -6.268 1.00 0.00 H new ATOM 0 HB3 ASN B 23 2.484 6.324 -6.025 1.00 0.00 H new ATOM 0 HD21 ASN B 23 2.004 5.240 -9.644 1.00 0.00 H new ATOM 0 HD22 ASN B 23 0.951 6.058 -8.485 1.00 0.00 H new ATOM 317 N GLN B 24 1.466 5.117 -3.149 1.00 0.00 N ATOM 318 CA GLN B 24 1.507 5.716 -1.822 1.00 0.00 C ATOM 319 C GLN B 24 2.229 4.786 -0.857 1.00 0.00 C ATOM 320 O GLN B 24 3.065 5.224 -0.063 1.00 0.00 O ATOM 321 CB GLN B 24 0.106 6.017 -1.299 1.00 0.00 C ATOM 322 CG GLN B 24 -0.042 7.440 -0.783 1.00 0.00 C ATOM 323 CD GLN B 24 -1.351 7.682 -0.060 1.00 0.00 C ATOM 324 OE1 GLN B 24 -1.811 6.698 0.691 1.00 0.00 O flip ATOM 325 NE2 GLN B 24 -1.923 8.771 -0.133 1.00 0.00 N flip ATOM 0 H GLN B 24 0.540 4.820 -3.458 1.00 0.00 H new ATOM 0 HA GLN B 24 2.047 6.660 -1.897 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -0.618 5.848 -2.096 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -0.135 5.319 -0.497 1.00 0.00 H new ATOM 0 HG2 GLN B 24 0.784 7.662 -0.108 1.00 0.00 H new ATOM 0 HG3 GLN B 24 0.036 8.133 -1.621 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -1.540 9.510 -0.723 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -2.779 8.934 0.397 1.00 0.00 H new ATOM 334 N CYS B 25 1.905 3.499 -0.943 1.00 0.00 N ATOM 335 CA CYS B 25 2.574 2.481 -0.144 1.00 0.00 C ATOM 336 C CYS B 25 4.075 2.479 -0.424 1.00 0.00 C ATOM 337 O CYS B 25 4.875 2.333 0.494 1.00 0.00 O ATOM 338 CB CYS B 25 1.986 1.100 -0.440 1.00 0.00 C ATOM 339 SG CYS B 25 0.217 0.922 -0.034 1.00 0.00 S ATOM 0 H CYS B 25 1.179 3.137 -1.562 1.00 0.00 H new ATOM 0 HA CYS B 25 2.415 2.714 0.909 1.00 0.00 H new ATOM 0 HB2 CYS B 25 2.126 0.880 -1.498 1.00 0.00 H new ATOM 0 HB3 CYS B 25 2.550 0.353 0.118 1.00 0.00 H new ATOM 344 N ILE B 26 4.449 2.645 -1.693 1.00 0.00 N ATOM 345 CA ILE B 26 5.857 2.697 -2.092 1.00 0.00 C ATOM 346 C ILE B 26 6.601 3.762 -1.304 1.00 0.00 C ATOM 347 O ILE B 26 7.562 3.483 -0.586 1.00 0.00 O ATOM 348 CB ILE B 26 6.033 3.051 -3.588 1.00 0.00 C ATOM 349 CG1 ILE B 26 5.144 2.197 -4.487 1.00 0.00 C ATOM 350 CG2 ILE B 26 7.487 2.896 -3.994 1.00 0.00 C ATOM 351 CD1 ILE B 26 5.310 0.716 -4.286 1.00 0.00 C ATOM 0 H ILE B 26 3.792 2.746 -2.467 1.00 0.00 H new ATOM 0 HA ILE B 26 6.256 1.702 -1.896 1.00 0.00 H new ATOM 0 HB ILE B 26 5.728 4.090 -3.716 1.00 0.00 H new ATOM 0 HG12 ILE B 26 4.102 2.463 -4.308 1.00 0.00 H new ATOM 0 HG13 ILE B 26 5.360 2.438 -5.528 1.00 0.00 H new ATOM 0 HG21 ILE B 26 7.599 3.148 -5.049 1.00 0.00 H new ATOM 0 HG22 ILE B 26 8.105 3.563 -3.394 1.00 0.00 H new ATOM 0 HG23 ILE B 26 7.802 1.865 -3.831 1.00 0.00 H new ATOM 0 HD11 ILE B 26 4.644 0.180 -4.962 1.00 0.00 H new ATOM 0 HD12 ILE B 26 6.342 0.434 -4.495 1.00 0.00 H new ATOM 0 HD13 ILE B 26 5.065 0.459 -3.256 1.00 0.00 H new ATOM 363 N ARG B 27 6.131 4.985 -1.463 1.00 0.00 N ATOM 364 CA ARG B 27 6.797 6.158 -0.910 1.00 0.00 C ATOM 365 C ARG B 27 6.714 6.190 0.608 1.00 0.00 C ATOM 366 O ARG B 27 7.727 6.138 1.304 1.00 0.00 O ATOM 367 CB ARG B 27 6.155 7.430 -1.467 1.00 0.00 C ATOM 368 CG ARG B 27 6.034 7.443 -2.978 1.00 0.00 C ATOM 369 CD ARG B 27 5.232 8.640 -3.459 1.00 0.00 C ATOM 370 NE ARG B 27 5.853 9.911 -3.087 1.00 0.00 N ATOM 371 CZ ARG B 27 5.267 11.097 -3.234 1.00 0.00 C ATOM 372 NH1 ARG B 27 4.036 11.179 -3.731 1.00 0.00 N ATOM 373 NH2 ARG B 27 5.910 12.200 -2.875 1.00 0.00 N ATOM 0 H ARG B 27 5.277 5.197 -1.979 1.00 0.00 H new ATOM 0 HA ARG B 27 7.847 6.104 -1.197 1.00 0.00 H new ATOM 0 HB2 ARG B 27 5.163 7.546 -1.031 1.00 0.00 H new ATOM 0 HB3 ARG B 27 6.744 8.291 -1.152 1.00 0.00 H new ATOM 0 HG2 ARG B 27 7.028 7.466 -3.424 1.00 0.00 H new ATOM 0 HG3 ARG B 27 5.555 6.523 -3.314 1.00 0.00 H new ATOM 0 HD2 ARG B 27 5.128 8.593 -4.543 1.00 0.00 H new ATOM 0 HD3 ARG B 27 4.227 8.593 -3.040 1.00 0.00 H new ATOM 0 HE ARG B 27 6.793 9.887 -2.691 1.00 0.00 H new ATOM 0 HH11 ARG B 27 3.538 10.331 -4.001 1.00 0.00 H new ATOM 0 HH12 ARG B 27 3.590 12.090 -3.842 1.00 0.00 H new ATOM 0 HH21 ARG B 27 6.851 12.138 -2.487 1.00 0.00 H new ATOM 0 HH22 ARG B 27 5.463 13.110 -2.987 1.00 0.00 H new ATOM 387 N LEU B 28 5.495 6.260 1.113 1.00 0.00 N ATOM 388 CA LEU B 28 5.269 6.545 2.522 1.00 0.00 C ATOM 389 C LEU B 28 5.461 5.313 3.397 1.00 0.00 C ATOM 390 O LEU B 28 6.083 5.390 4.458 1.00 0.00 O ATOM 391 CB LEU B 28 3.862 7.110 2.717 1.00 0.00 C ATOM 392 CG LEU B 28 3.560 8.390 1.933 1.00 0.00 C ATOM 393 CD1 LEU B 28 2.125 8.833 2.164 1.00 0.00 C ATOM 394 CD2 LEU B 28 4.528 9.496 2.326 1.00 0.00 C ATOM 0 H LEU B 28 4.644 6.123 0.568 1.00 0.00 H new ATOM 0 HA LEU B 28 6.010 7.282 2.831 1.00 0.00 H new ATOM 0 HB2 LEU B 28 3.138 6.347 2.429 1.00 0.00 H new ATOM 0 HB3 LEU B 28 3.711 7.309 3.778 1.00 0.00 H new ATOM 0 HG LEU B 28 3.688 8.180 0.871 1.00 0.00 H new ATOM 0 HD11 LEU B 28 1.930 9.744 1.598 1.00 0.00 H new ATOM 0 HD12 LEU B 28 1.444 8.048 1.834 1.00 0.00 H new ATOM 0 HD13 LEU B 28 1.970 9.025 3.226 1.00 0.00 H new ATOM 0 HD21 LEU B 28 4.299 10.398 1.759 1.00 0.00 H new ATOM 0 HD22 LEU B 28 4.431 9.703 3.392 1.00 0.00 H new ATOM 0 HD23 LEU B 28 5.548 9.180 2.109 1.00 0.00 H new ATOM 406 N GLU B 29 4.943 4.178 2.956 1.00 0.00 N ATOM 407 CA GLU B 29 4.928 2.991 3.798 1.00 0.00 C ATOM 408 C GLU B 29 6.047 2.022 3.436 1.00 0.00 C ATOM 409 O GLU B 29 6.189 0.963 4.047 1.00 0.00 O ATOM 410 CB GLU B 29 3.555 2.323 3.734 1.00 0.00 C ATOM 411 CG GLU B 29 2.450 3.272 4.169 1.00 0.00 C ATOM 412 CD GLU B 29 1.175 2.579 4.595 1.00 0.00 C ATOM 413 OE1 GLU B 29 1.222 1.786 5.561 1.00 0.00 O ATOM 414 OE2 GLU B 29 0.116 2.858 3.995 1.00 0.00 O ATOM 0 H GLU B 29 4.532 4.053 2.031 1.00 0.00 H new ATOM 0 HA GLU B 29 5.112 3.300 4.827 1.00 0.00 H new ATOM 0 HB2 GLU B 29 3.363 1.982 2.717 1.00 0.00 H new ATOM 0 HB3 GLU B 29 3.549 1.440 4.373 1.00 0.00 H new ATOM 0 HG2 GLU B 29 2.814 3.882 4.996 1.00 0.00 H new ATOM 0 HG3 GLU B 29 2.225 3.952 3.347 1.00 0.00 H new ATOM 421 N LYS B 30 6.845 2.424 2.454 1.00 0.00 N ATOM 422 CA LYS B 30 8.022 1.670 2.016 1.00 0.00 C ATOM 423 C LYS B 30 7.657 0.262 1.547 1.00 0.00 C ATOM 424 O LYS B 30 8.411 -0.692 1.746 1.00 0.00 O ATOM 425 CB LYS B 30 9.063 1.610 3.133 1.00 0.00 C ATOM 426 CG LYS B 30 9.556 2.983 3.561 1.00 0.00 C ATOM 427 CD LYS B 30 10.644 2.887 4.616 1.00 0.00 C ATOM 428 CE LYS B 30 11.881 2.189 4.077 1.00 0.00 C ATOM 429 NZ LYS B 30 12.988 2.171 5.068 1.00 0.00 N ATOM 0 H LYS B 30 6.696 3.288 1.933 1.00 0.00 H new ATOM 0 HA LYS B 30 8.448 2.196 1.162 1.00 0.00 H new ATOM 0 HB2 LYS B 30 8.634 1.099 3.995 1.00 0.00 H new ATOM 0 HB3 LYS B 30 9.912 1.013 2.799 1.00 0.00 H new ATOM 0 HG2 LYS B 30 9.938 3.519 2.692 1.00 0.00 H new ATOM 0 HG3 LYS B 30 8.721 3.564 3.952 1.00 0.00 H new ATOM 0 HD2 LYS B 30 10.909 3.887 4.959 1.00 0.00 H new ATOM 0 HD3 LYS B 30 10.266 2.343 5.482 1.00 0.00 H new ATOM 0 HE2 LYS B 30 11.627 1.166 3.799 1.00 0.00 H new ATOM 0 HE3 LYS B 30 12.215 2.693 3.170 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 13.812 1.686 4.659 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 13.249 3.147 5.315 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 12.679 1.668 5.924 1.00 0.00 H new ATOM 443 N ALA B 31 6.504 0.146 0.910 1.00 0.00 N ATOM 444 CA ALA B 31 6.043 -1.128 0.384 1.00 0.00 C ATOM 445 C ALA B 31 6.564 -1.336 -1.027 1.00 0.00 C ATOM 446 O ALA B 31 6.812 -0.375 -1.754 1.00 0.00 O ATOM 447 CB ALA B 31 4.525 -1.180 0.393 1.00 0.00 C ATOM 0 H ALA B 31 5.866 0.924 0.744 1.00 0.00 H new ATOM 0 HA ALA B 31 6.427 -1.926 1.019 1.00 0.00 H new ATOM 0 HB1 ALA B 31 4.191 -2.139 -0.003 1.00 0.00 H new ATOM 0 HB2 ALA B 31 4.163 -1.064 1.415 1.00 0.00 H new ATOM 0 HB3 ALA B 31 4.130 -0.374 -0.226 1.00 0.00 H new ATOM 453 N ARG B 32 6.749 -2.592 -1.404 1.00 0.00 N ATOM 454 CA ARG B 32 7.216 -2.923 -2.736 1.00 0.00 C ATOM 455 C ARG B 32 6.058 -2.956 -3.722 1.00 0.00 C ATOM 456 O ARG B 32 6.215 -2.604 -4.889 1.00 0.00 O ATOM 457 CB ARG B 32 7.934 -4.266 -2.713 1.00 0.00 C ATOM 458 CG ARG B 32 9.175 -4.263 -1.840 1.00 0.00 C ATOM 459 CD ARG B 32 10.211 -3.267 -2.342 1.00 0.00 C ATOM 460 NE ARG B 32 10.536 -3.476 -3.755 1.00 0.00 N ATOM 461 CZ ARG B 32 10.933 -2.507 -4.579 1.00 0.00 C ATOM 462 NH1 ARG B 32 11.063 -1.262 -4.138 1.00 0.00 N ATOM 463 NH2 ARG B 32 11.202 -2.784 -5.848 1.00 0.00 N ATOM 0 H ARG B 32 6.582 -3.399 -0.803 1.00 0.00 H new ATOM 0 HA ARG B 32 7.914 -2.152 -3.062 1.00 0.00 H new ATOM 0 HB2 ARG B 32 7.247 -5.032 -2.355 1.00 0.00 H new ATOM 0 HB3 ARG B 32 8.214 -4.539 -3.731 1.00 0.00 H new ATOM 0 HG2 ARG B 32 8.899 -4.016 -0.815 1.00 0.00 H new ATOM 0 HG3 ARG B 32 9.610 -5.262 -1.821 1.00 0.00 H new ATOM 0 HD2 ARG B 32 9.836 -2.253 -2.203 1.00 0.00 H new ATOM 0 HD3 ARG B 32 11.118 -3.356 -1.745 1.00 0.00 H new ATOM 0 HE ARG B 32 10.453 -4.421 -4.131 1.00 0.00 H new ATOM 0 HH11 ARG B 32 10.859 -1.042 -3.163 1.00 0.00 H new ATOM 0 HH12 ARG B 32 11.367 -0.525 -4.774 1.00 0.00 H new ATOM 0 HH21 ARG B 32 11.105 -3.739 -6.193 1.00 0.00 H new ATOM 0 HH22 ARG B 32 11.506 -2.042 -6.479 1.00 0.00 H new ATOM 477 N HIS B 33 4.890 -3.370 -3.251 1.00 0.00 N ATOM 478 CA HIS B 33 3.706 -3.387 -4.093 1.00 0.00 C ATOM 479 C HIS B 33 2.493 -2.916 -3.293 1.00 0.00 C ATOM 480 O HIS B 33 2.556 -2.802 -2.073 1.00 0.00 O ATOM 481 CB HIS B 33 3.469 -4.793 -4.676 1.00 0.00 C ATOM 482 CG HIS B 33 2.401 -4.825 -5.729 1.00 0.00 C ATOM 483 ND1 HIS B 33 2.497 -4.110 -6.900 1.00 0.00 N ATOM 484 CD2 HIS B 33 1.182 -5.416 -5.750 1.00 0.00 C ATOM 485 CE1 HIS B 33 1.383 -4.243 -7.590 1.00 0.00 C ATOM 486 NE2 HIS B 33 0.570 -5.034 -6.918 1.00 0.00 N ATOM 0 H HIS B 33 4.739 -3.696 -2.296 1.00 0.00 H new ATOM 0 HA HIS B 33 3.859 -2.704 -4.928 1.00 0.00 H new ATOM 0 HB2 HIS B 33 4.401 -5.164 -5.102 1.00 0.00 H new ATOM 0 HB3 HIS B 33 3.195 -5.472 -3.869 1.00 0.00 H new ATOM 0 HD2 HIS B 33 0.770 -6.065 -4.991 1.00 0.00 H new ATOM 0 HE1 HIS B 33 1.172 -3.783 -8.544 1.00 0.00 H new ATOM 0 HE2 HIS B 33 -0.363 -5.317 -7.218 1.00 0.00 H new ATOM 495 N GLY B 34 1.409 -2.616 -3.988 1.00 0.00 N ATOM 496 CA GLY B 34 0.174 -2.226 -3.343 1.00 0.00 C ATOM 497 C GLY B 34 -0.985 -2.370 -4.298 1.00 0.00 C ATOM 498 O GLY B 34 -0.776 -2.368 -5.512 1.00 0.00 O ATOM 0 H GLY B 34 1.363 -2.636 -5.007 1.00 0.00 H new ATOM 0 HA2 GLY B 34 0.006 -2.844 -2.461 1.00 0.00 H new ATOM 0 HA3 GLY B 34 0.245 -1.194 -3.000 1.00 0.00 H new ATOM 502 N SER B 35 -2.188 -2.523 -3.770 1.00 0.00 N ATOM 503 CA SER B 35 -3.370 -2.672 -4.603 1.00 0.00 C ATOM 504 C SER B 35 -4.629 -2.586 -3.753 1.00 0.00 C ATOM 505 O SER B 35 -4.606 -2.881 -2.557 1.00 0.00 O ATOM 506 CB SER B 35 -3.331 -4.013 -5.345 1.00 0.00 C ATOM 507 OG SER B 35 -4.310 -4.068 -6.371 1.00 0.00 O ATOM 0 H SER B 35 -2.372 -2.547 -2.767 1.00 0.00 H new ATOM 0 HA SER B 35 -3.383 -1.864 -5.334 1.00 0.00 H new ATOM 0 HB2 SER B 35 -2.341 -4.163 -5.777 1.00 0.00 H new ATOM 0 HB3 SER B 35 -3.497 -4.826 -4.638 1.00 0.00 H new ATOM 0 HG SER B 35 -4.258 -4.934 -6.826 1.00 0.00 H new ATOM 513 N CYS B 36 -5.720 -2.178 -4.374 1.00 0.00 N ATOM 514 CA CYS B 36 -6.985 -2.053 -3.699 1.00 0.00 C ATOM 515 C CYS B 36 -7.713 -3.392 -3.676 1.00 0.00 C ATOM 516 O CYS B 36 -8.597 -3.647 -4.498 1.00 0.00 O ATOM 517 CB CYS B 36 -7.824 -0.999 -4.403 1.00 0.00 C ATOM 518 SG CYS B 36 -7.171 0.693 -4.254 1.00 0.00 S ATOM 0 H CYS B 36 -5.747 -1.925 -5.362 1.00 0.00 H new ATOM 0 HA CYS B 36 -6.815 -1.747 -2.667 1.00 0.00 H new ATOM 0 HB2 CYS B 36 -7.899 -1.256 -5.460 1.00 0.00 H new ATOM 0 HB3 CYS B 36 -8.835 -1.024 -3.996 1.00 0.00 H new ATOM 523 N ASN B 37 -7.331 -4.241 -2.727 1.00 0.00 N ATOM 524 CA ASN B 37 -7.891 -5.583 -2.617 1.00 0.00 C ATOM 525 C ASN B 37 -9.397 -5.520 -2.351 1.00 0.00 C ATOM 526 O ASN B 37 -9.923 -4.490 -1.913 1.00 0.00 O ATOM 527 CB ASN B 37 -7.177 -6.375 -1.507 1.00 0.00 C ATOM 528 CG ASN B 37 -7.799 -6.215 -0.133 1.00 0.00 C ATOM 529 OD1 ASN B 37 -8.131 -4.992 0.238 1.00 0.00 O flip ATOM 530 ND2 ASN B 37 -7.925 -7.184 0.612 1.00 0.00 N flip ATOM 0 H ASN B 37 -6.631 -4.021 -2.019 1.00 0.00 H new ATOM 0 HA ASN B 37 -7.734 -6.099 -3.564 1.00 0.00 H new ATOM 0 HB2 ASN B 37 -7.177 -7.432 -1.773 1.00 0.00 H new ATOM 0 HB3 ASN B 37 -6.135 -6.057 -1.462 1.00 0.00 H new ATOM 0 HD21 ASN B 37 -7.657 -8.114 0.289 1.00 0.00 H new ATOM 0 HD22 ASN B 37 -8.297 -7.059 1.553 1.00 0.00 H new ATOM 537 N TYR B 38 -10.089 -6.614 -2.618 1.00 0.00 N ATOM 538 CA TYR B 38 -11.528 -6.651 -2.445 1.00 0.00 C ATOM 539 C TYR B 38 -11.915 -7.297 -1.119 1.00 0.00 C ATOM 540 O TYR B 38 -12.168 -8.502 -1.050 1.00 0.00 O ATOM 541 CB TYR B 38 -12.188 -7.395 -3.607 1.00 0.00 C ATOM 542 CG TYR B 38 -13.697 -7.397 -3.539 1.00 0.00 C ATOM 543 CD1 TYR B 38 -14.412 -6.215 -3.642 1.00 0.00 C ATOM 544 CD2 TYR B 38 -14.405 -8.576 -3.360 1.00 0.00 C ATOM 545 CE1 TYR B 38 -15.788 -6.204 -3.571 1.00 0.00 C ATOM 546 CE2 TYR B 38 -15.784 -8.574 -3.288 1.00 0.00 C ATOM 547 CZ TYR B 38 -16.470 -7.386 -3.395 1.00 0.00 C ATOM 548 OH TYR B 38 -17.845 -7.379 -3.325 1.00 0.00 O ATOM 0 H TYR B 38 -9.678 -7.485 -2.954 1.00 0.00 H new ATOM 0 HA TYR B 38 -11.886 -5.621 -2.434 1.00 0.00 H new ATOM 0 HB2 TYR B 38 -11.875 -6.938 -4.546 1.00 0.00 H new ATOM 0 HB3 TYR B 38 -11.831 -8.425 -3.619 1.00 0.00 H new ATOM 0 HD1 TYR B 38 -13.881 -5.285 -3.781 1.00 0.00 H new ATOM 0 HD2 TYR B 38 -13.870 -9.510 -3.276 1.00 0.00 H new ATOM 0 HE1 TYR B 38 -16.328 -5.273 -3.653 1.00 0.00 H new ATOM 0 HE2 TYR B 38 -16.321 -9.500 -3.148 1.00 0.00 H new ATOM 0 HH TYR B 38 -18.131 -7.774 -2.475 1.00 0.00 H new ATOM 558 N VAL B 39 -11.931 -6.497 -0.066 1.00 0.00 N ATOM 559 CA VAL B 39 -12.505 -6.928 1.197 1.00 0.00 C ATOM 560 C VAL B 39 -14.005 -6.678 1.159 1.00 0.00 C ATOM 561 O VAL B 39 -14.452 -5.534 1.263 1.00 0.00 O ATOM 562 CB VAL B 39 -11.896 -6.186 2.407 1.00 0.00 C ATOM 563 CG1 VAL B 39 -12.486 -6.711 3.707 1.00 0.00 C ATOM 564 CG2 VAL B 39 -10.384 -6.321 2.420 1.00 0.00 C ATOM 0 H VAL B 39 -11.555 -5.549 -0.061 1.00 0.00 H new ATOM 0 HA VAL B 39 -12.284 -7.988 1.322 1.00 0.00 H new ATOM 0 HB VAL B 39 -12.143 -5.128 2.315 1.00 0.00 H new ATOM 0 HG11 VAL B 39 -12.045 -6.177 4.549 1.00 0.00 H new ATOM 0 HG12 VAL B 39 -13.565 -6.558 3.705 1.00 0.00 H new ATOM 0 HG13 VAL B 39 -12.271 -7.775 3.800 1.00 0.00 H new ATOM 0 HG21 VAL B 39 -9.979 -5.790 3.281 1.00 0.00 H new ATOM 0 HG22 VAL B 39 -10.113 -7.375 2.483 1.00 0.00 H new ATOM 0 HG23 VAL B 39 -9.973 -5.895 1.505 1.00 0.00 H new ATOM 574 N PHE B 40 -14.767 -7.755 0.987 1.00 0.00 N ATOM 575 CA PHE B 40 -16.214 -7.675 0.803 1.00 0.00 C ATOM 576 C PHE B 40 -16.856 -6.738 1.830 1.00 0.00 C ATOM 577 O PHE B 40 -16.528 -6.785 3.017 1.00 0.00 O ATOM 578 CB PHE B 40 -16.826 -9.077 0.910 1.00 0.00 C ATOM 579 CG PHE B 40 -18.305 -9.134 0.645 1.00 0.00 C ATOM 580 CD1 PHE B 40 -18.789 -9.240 -0.647 1.00 0.00 C ATOM 581 CD2 PHE B 40 -19.211 -9.085 1.693 1.00 0.00 C ATOM 582 CE1 PHE B 40 -20.148 -9.294 -0.891 1.00 0.00 C ATOM 583 CE2 PHE B 40 -20.571 -9.138 1.456 1.00 0.00 C ATOM 584 CZ PHE B 40 -21.039 -9.243 0.162 1.00 0.00 C ATOM 0 H PHE B 40 -14.400 -8.706 0.971 1.00 0.00 H new ATOM 0 HA PHE B 40 -16.411 -7.266 -0.188 1.00 0.00 H new ATOM 0 HB2 PHE B 40 -16.318 -9.736 0.206 1.00 0.00 H new ATOM 0 HB3 PHE B 40 -16.633 -9.468 1.909 1.00 0.00 H new ATOM 0 HD1 PHE B 40 -18.096 -9.281 -1.475 1.00 0.00 H new ATOM 0 HD2 PHE B 40 -18.849 -9.004 2.707 1.00 0.00 H new ATOM 0 HE1 PHE B 40 -20.513 -9.376 -1.904 1.00 0.00 H new ATOM 0 HE2 PHE B 40 -21.266 -9.097 2.281 1.00 0.00 H new ATOM 0 HZ PHE B 40 -22.102 -9.285 -0.027 1.00 0.00 H new ATOM 594 N PRO B 41 -17.779 -5.869 1.388 1.00 0.00 N ATOM 595 CA PRO B 41 -18.211 -5.776 -0.002 1.00 0.00 C ATOM 596 C PRO B 41 -17.542 -4.631 -0.773 1.00 0.00 C ATOM 597 O PRO B 41 -18.055 -4.185 -1.801 1.00 0.00 O ATOM 598 CB PRO B 41 -19.699 -5.489 0.172 1.00 0.00 C ATOM 599 CG PRO B 41 -19.787 -4.662 1.423 1.00 0.00 C ATOM 600 CD PRO B 41 -18.526 -4.922 2.223 1.00 0.00 C ATOM 0 HA PRO B 41 -17.962 -6.667 -0.579 1.00 0.00 H new ATOM 0 HB2 PRO B 41 -20.101 -4.951 -0.687 1.00 0.00 H new ATOM 0 HB3 PRO B 41 -20.271 -6.412 0.267 1.00 0.00 H new ATOM 0 HG2 PRO B 41 -19.876 -3.603 1.179 1.00 0.00 H new ATOM 0 HG3 PRO B 41 -20.671 -4.931 2.001 1.00 0.00 H new ATOM 0 HD2 PRO B 41 -17.962 -4.005 2.392 1.00 0.00 H new ATOM 0 HD3 PRO B 41 -18.752 -5.343 3.203 1.00 0.00 H new ATOM 608 N ALA B 42 -16.398 -4.166 -0.291 1.00 0.00 N ATOM 609 CA ALA B 42 -15.769 -2.975 -0.850 1.00 0.00 C ATOM 610 C ALA B 42 -14.311 -3.227 -1.228 1.00 0.00 C ATOM 611 O ALA B 42 -13.817 -4.350 -1.152 1.00 0.00 O ATOM 612 CB ALA B 42 -15.862 -1.833 0.152 1.00 0.00 C ATOM 0 H ALA B 42 -15.887 -4.592 0.482 1.00 0.00 H new ATOM 0 HA ALA B 42 -16.301 -2.709 -1.763 1.00 0.00 H new ATOM 0 HB1 ALA B 42 -15.392 -0.943 -0.266 1.00 0.00 H new ATOM 0 HB2 ALA B 42 -16.910 -1.623 0.368 1.00 0.00 H new ATOM 0 HB3 ALA B 42 -15.351 -2.115 1.073 1.00 0.00 H new ATOM 618 N HIS B 43 -13.633 -2.172 -1.659 1.00 0.00 N ATOM 619 CA HIS B 43 -12.211 -2.244 -1.962 1.00 0.00 C ATOM 620 C HIS B 43 -11.428 -1.366 -1.002 1.00 0.00 C ATOM 621 O HIS B 43 -11.803 -0.221 -0.751 1.00 0.00 O ATOM 622 CB HIS B 43 -11.924 -1.819 -3.405 1.00 0.00 C ATOM 623 CG HIS B 43 -12.255 -2.865 -4.426 1.00 0.00 C ATOM 624 ND1 HIS B 43 -11.302 -3.670 -5.014 1.00 0.00 N ATOM 625 CD2 HIS B 43 -13.438 -3.230 -4.970 1.00 0.00 C ATOM 626 CE1 HIS B 43 -11.884 -4.482 -5.875 1.00 0.00 C ATOM 627 NE2 HIS B 43 -13.179 -4.236 -5.868 1.00 0.00 N ATOM 0 H HIS B 43 -14.048 -1.252 -1.807 1.00 0.00 H new ATOM 0 HA HIS B 43 -11.897 -3.281 -1.845 1.00 0.00 H new ATOM 0 HB2 HIS B 43 -12.493 -0.916 -3.627 1.00 0.00 H new ATOM 0 HB3 HIS B 43 -10.869 -1.560 -3.494 1.00 0.00 H new ATOM 0 HD1 HIS B 43 -10.302 -3.642 -4.814 1.00 0.00 H new ATOM 0 HD2 HIS B 43 -14.406 -2.809 -4.741 1.00 0.00 H new ATOM 0 HE1 HIS B 43 -11.385 -5.222 -6.482 1.00 0.00 H new ATOM 636 N LYS B 44 -10.354 -1.912 -0.464 1.00 0.00 N ATOM 637 CA LYS B 44 -9.506 -1.185 0.469 1.00 0.00 C ATOM 638 C LYS B 44 -8.080 -1.153 -0.034 1.00 0.00 C ATOM 639 O LYS B 44 -7.626 -2.085 -0.700 1.00 0.00 O ATOM 640 CB LYS B 44 -9.544 -1.831 1.854 1.00 0.00 C ATOM 641 CG LYS B 44 -10.817 -1.549 2.626 1.00 0.00 C ATOM 642 CD LYS B 44 -10.904 -0.094 3.060 1.00 0.00 C ATOM 643 CE LYS B 44 -11.989 0.119 4.105 1.00 0.00 C ATOM 644 NZ LYS B 44 -13.333 -0.294 3.619 1.00 0.00 N ATOM 0 H LYS B 44 -10.044 -2.864 -0.658 1.00 0.00 H new ATOM 0 HA LYS B 44 -9.885 -0.166 0.546 1.00 0.00 H new ATOM 0 HB2 LYS B 44 -9.428 -2.909 1.745 1.00 0.00 H new ATOM 0 HB3 LYS B 44 -8.692 -1.476 2.434 1.00 0.00 H new ATOM 0 HG2 LYS B 44 -11.680 -1.796 2.007 1.00 0.00 H new ATOM 0 HG3 LYS B 44 -10.860 -2.193 3.504 1.00 0.00 H new ATOM 0 HD2 LYS B 44 -9.943 0.223 3.464 1.00 0.00 H new ATOM 0 HD3 LYS B 44 -11.107 0.533 2.192 1.00 0.00 H new ATOM 0 HE2 LYS B 44 -11.741 -0.447 5.003 1.00 0.00 H new ATOM 0 HE3 LYS B 44 -12.015 1.171 4.388 1.00 0.00 H new ATOM 0 HZ1 LYS B 44 -14.054 -0.021 4.318 1.00 0.00 H new ATOM 0 HZ2 LYS B 44 -13.534 0.175 2.713 1.00 0.00 H new ATOM 0 HZ3 LYS B 44 -13.352 -1.325 3.486 1.00 0.00 H new ATOM 658 N CYS B 45 -7.382 -0.084 0.299 1.00 0.00 N ATOM 659 CA CYS B 45 -6.000 0.081 -0.120 1.00 0.00 C ATOM 660 C CYS B 45 -5.112 -0.836 0.710 1.00 0.00 C ATOM 661 O CYS B 45 -5.094 -0.759 1.940 1.00 0.00 O ATOM 662 CB CYS B 45 -5.574 1.546 0.028 1.00 0.00 C ATOM 663 SG CYS B 45 -3.852 1.904 -0.465 1.00 0.00 S ATOM 0 H CYS B 45 -7.749 0.685 0.859 1.00 0.00 H new ATOM 0 HA CYS B 45 -5.899 -0.190 -1.171 1.00 0.00 H new ATOM 0 HB2 CYS B 45 -6.243 2.165 -0.570 1.00 0.00 H new ATOM 0 HB3 CYS B 45 -5.708 1.844 1.068 1.00 0.00 H new ATOM 668 N ILE B 46 -4.409 -1.730 0.040 1.00 0.00 N ATOM 669 CA ILE B 46 -3.604 -2.732 0.712 1.00 0.00 C ATOM 670 C ILE B 46 -2.174 -2.715 0.191 1.00 0.00 C ATOM 671 O ILE B 46 -1.931 -2.923 -0.998 1.00 0.00 O ATOM 672 CB ILE B 46 -4.218 -4.141 0.528 1.00 0.00 C ATOM 673 CG1 ILE B 46 -5.568 -4.239 1.226 1.00 0.00 C ATOM 674 CG2 ILE B 46 -3.298 -5.232 1.037 1.00 0.00 C ATOM 675 CD1 ILE B 46 -5.545 -3.905 2.700 1.00 0.00 C ATOM 0 H ILE B 46 -4.380 -1.782 -0.978 1.00 0.00 H new ATOM 0 HA ILE B 46 -3.590 -2.493 1.775 1.00 0.00 H new ATOM 0 HB ILE B 46 -4.356 -4.289 -0.543 1.00 0.00 H new ATOM 0 HG12 ILE B 46 -6.269 -3.570 0.727 1.00 0.00 H new ATOM 0 HG13 ILE B 46 -5.952 -5.252 1.103 1.00 0.00 H new ATOM 0 HG21 ILE B 46 -3.769 -6.204 0.888 1.00 0.00 H new ATOM 0 HG22 ILE B 46 -2.356 -5.198 0.490 1.00 0.00 H new ATOM 0 HG23 ILE B 46 -3.107 -5.080 2.099 1.00 0.00 H new ATOM 0 HD11 ILE B 46 -6.550 -4.002 3.111 1.00 0.00 H new ATOM 0 HD12 ILE B 46 -4.873 -4.590 3.218 1.00 0.00 H new ATOM 0 HD13 ILE B 46 -5.195 -2.882 2.836 1.00 0.00 H new ATOM 687 N CYS B 47 -1.237 -2.456 1.086 1.00 0.00 N ATOM 688 CA CYS B 47 0.172 -2.451 0.738 1.00 0.00 C ATOM 689 C CYS B 47 0.728 -3.861 0.854 1.00 0.00 C ATOM 690 O CYS B 47 0.340 -4.620 1.737 1.00 0.00 O ATOM 691 CB CYS B 47 0.950 -1.509 1.662 1.00 0.00 C ATOM 692 SG CYS B 47 0.208 0.149 1.844 1.00 0.00 S ATOM 0 H CYS B 47 -1.429 -2.245 2.065 1.00 0.00 H new ATOM 0 HA CYS B 47 0.280 -2.098 -0.288 1.00 0.00 H new ATOM 0 HB2 CYS B 47 1.029 -1.969 2.647 1.00 0.00 H new ATOM 0 HB3 CYS B 47 1.965 -1.400 1.279 1.00 0.00 H new ATOM 697 N TYR B 48 1.616 -4.218 -0.049 1.00 0.00 N ATOM 698 CA TYR B 48 2.220 -5.536 -0.038 1.00 0.00 C ATOM 699 C TYR B 48 3.686 -5.460 0.341 1.00 0.00 C ATOM 700 O TYR B 48 4.476 -4.767 -0.307 1.00 0.00 O ATOM 701 CB TYR B 48 2.076 -6.194 -1.402 1.00 0.00 C ATOM 702 CG TYR B 48 0.658 -6.576 -1.740 1.00 0.00 C ATOM 703 CD1 TYR B 48 -0.206 -5.656 -2.309 1.00 0.00 C ATOM 704 CD2 TYR B 48 0.188 -7.857 -1.500 1.00 0.00 C ATOM 705 CE1 TYR B 48 -1.500 -5.998 -2.632 1.00 0.00 C ATOM 706 CE2 TYR B 48 -1.105 -8.211 -1.818 1.00 0.00 C ATOM 707 CZ TYR B 48 -1.948 -7.280 -2.385 1.00 0.00 C ATOM 708 OH TYR B 48 -3.241 -7.630 -2.708 1.00 0.00 O ATOM 0 H TYR B 48 1.938 -3.612 -0.804 1.00 0.00 H new ATOM 0 HA TYR B 48 1.700 -6.137 0.708 1.00 0.00 H new ATOM 0 HB2 TYR B 48 2.452 -5.514 -2.166 1.00 0.00 H new ATOM 0 HB3 TYR B 48 2.701 -7.086 -1.434 1.00 0.00 H new ATOM 0 HD1 TYR B 48 0.141 -4.652 -2.503 1.00 0.00 H new ATOM 0 HD2 TYR B 48 0.846 -8.590 -1.057 1.00 0.00 H new ATOM 0 HE1 TYR B 48 -2.160 -5.268 -3.076 1.00 0.00 H new ATOM 0 HE2 TYR B 48 -1.456 -9.214 -1.624 1.00 0.00 H new ATOM 0 HH TYR B 48 -3.395 -8.568 -2.471 1.00 0.00 H new ATOM 718 N PHE B 49 4.040 -6.171 1.393 1.00 0.00 N ATOM 719 CA PHE B 49 5.416 -6.241 1.835 1.00 0.00 C ATOM 720 C PHE B 49 5.936 -7.662 1.655 1.00 0.00 C ATOM 721 O PHE B 49 5.238 -8.629 1.966 1.00 0.00 O ATOM 722 CB PHE B 49 5.530 -5.800 3.294 1.00 0.00 C ATOM 723 CG PHE B 49 5.105 -4.376 3.524 1.00 0.00 C ATOM 724 CD1 PHE B 49 3.773 -4.052 3.740 1.00 0.00 C ATOM 725 CD2 PHE B 49 6.042 -3.356 3.514 1.00 0.00 C ATOM 726 CE1 PHE B 49 3.389 -2.742 3.940 1.00 0.00 C ATOM 727 CE2 PHE B 49 5.660 -2.046 3.718 1.00 0.00 C ATOM 728 CZ PHE B 49 4.332 -1.738 3.929 1.00 0.00 C ATOM 0 H PHE B 49 3.387 -6.712 1.960 1.00 0.00 H new ATOM 0 HA PHE B 49 6.023 -5.565 1.233 1.00 0.00 H new ATOM 0 HB2 PHE B 49 4.920 -6.458 3.913 1.00 0.00 H new ATOM 0 HB3 PHE B 49 6.562 -5.921 3.622 1.00 0.00 H new ATOM 0 HD1 PHE B 49 3.028 -4.834 3.752 1.00 0.00 H new ATOM 0 HD2 PHE B 49 7.083 -3.589 3.345 1.00 0.00 H new ATOM 0 HE1 PHE B 49 2.349 -2.504 4.105 1.00 0.00 H new ATOM 0 HE2 PHE B 49 6.402 -1.261 3.712 1.00 0.00 H new ATOM 0 HZ PHE B 49 4.032 -0.712 4.085 1.00 0.00 H new ATOM 738 N PRO B 50 7.153 -7.801 1.120 1.00 0.00 N ATOM 739 CA PRO B 50 7.756 -9.106 0.834 1.00 0.00 C ATOM 740 C PRO B 50 7.901 -9.979 2.070 1.00 0.00 C ATOM 741 O PRO B 50 8.494 -9.565 3.071 1.00 0.00 O ATOM 742 CB PRO B 50 9.142 -8.765 0.288 1.00 0.00 C ATOM 743 CG PRO B 50 9.059 -7.345 -0.144 1.00 0.00 C ATOM 744 CD PRO B 50 8.043 -6.693 0.749 1.00 0.00 C ATOM 0 HA PRO B 50 7.131 -9.676 0.146 1.00 0.00 H new ATOM 0 HB2 PRO B 50 9.909 -8.899 1.051 1.00 0.00 H new ATOM 0 HB3 PRO B 50 9.406 -9.415 -0.547 1.00 0.00 H new ATOM 0 HG2 PRO B 50 10.028 -6.854 -0.054 1.00 0.00 H new ATOM 0 HG3 PRO B 50 8.761 -7.273 -1.190 1.00 0.00 H new ATOM 0 HD2 PRO B 50 8.509 -6.242 1.625 1.00 0.00 H new ATOM 0 HD3 PRO B 50 7.503 -5.900 0.231 1.00 0.00 H new ATOM 752 N CYS B 51 7.351 -11.177 2.002 1.00 0.00 N ATOM 753 CA CYS B 51 7.557 -12.160 3.052 1.00 0.00 C ATOM 754 C CYS B 51 8.752 -13.041 2.712 1.00 0.00 C ATOM 755 O CYS B 51 9.886 -12.667 3.077 1.00 0.00 O ATOM 756 CB CYS B 51 6.308 -13.013 3.271 1.00 0.00 C ATOM 757 SG CYS B 51 5.337 -12.523 4.734 1.00 0.00 S ATOM 758 OXT CYS B 51 8.561 -14.092 2.060 1.00 0.00 O ATOM 0 H CYS B 51 6.760 -11.493 1.234 1.00 0.00 H new ATOM 0 HA CYS B 51 7.759 -11.627 3.981 1.00 0.00 H new ATOM 0 HB2 CYS B 51 5.674 -12.948 2.386 1.00 0.00 H new ATOM 0 HB3 CYS B 51 6.605 -14.057 3.375 1.00 0.00 H new