USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 299 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 28 LYS NZ :NH3+ 156:sc= 0.548 (180deg=0) USER MOD Set 1.2: A 37 TYR OH : rot 180:sc= 0.49 USER MOD Set 2.1: A 8 THR OG1 : rot -8:sc= 0.0223 USER MOD Set 2.2: A 12 GLN : amide:sc= 0.697 K(o=0.72,f=-7!) USER MOD Single : A 1 THR N :NH3+ -176:sc= 1.12 (180deg=0.972) USER MOD Single : A 1 THR OG1 : rot 179:sc= 0.966 USER MOD Single : A 6 LYS NZ :NH3+ -151:sc= 2.19 (180deg=0.119) USER MOD Single : A 9 SER OG : rot 180:sc= 0.294 USER MOD Single : A 11 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00634) USER MOD Single : A 18 LYS NZ :NH3+ -174:sc= 2.48 (180deg=2.39) USER MOD Single : A 20 GLN : amide:sc= -0.533 X(o=-0.53,f=-0.064) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.153 K(o=-0.15,f=-2.2!) USER MOD Single : A 33 LYS NZ :NH3+ 171:sc= 1.07 (180deg=0.898) USER MOD Single : A 35 LYS NZ :NH3+ -132:sc= 0.446 (180deg=-0.167!) USER MOD Single : A 39 HIS : no HD1:sc= -1.71 X(o=-1.7,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 1.982 0.735 0.852 1.00 1.00 N ATOM 2 CA THR A 1 2.540 0.772 -0.548 1.00 1.00 C ATOM 3 C THR A 1 2.451 2.153 -1.141 1.00 1.00 C ATOM 4 O THR A 1 1.915 3.072 -0.528 1.00 1.00 O ATOM 5 CB THR A 1 1.888 -0.265 -1.464 1.00 1.00 C ATOM 6 OG1 THR A 1 0.475 -0.206 -1.381 1.00 1.00 O ATOM 7 CG2 THR A 1 2.298 -1.674 -1.013 1.00 1.00 C ATOM 0 H1 THR A 1 2.120 -0.213 1.256 1.00 1.00 H new ATOM 0 H2 THR A 1 2.474 1.437 1.441 1.00 1.00 H new ATOM 0 H3 THR A 1 0.966 0.956 0.827 1.00 1.00 H new ATOM 0 HA THR A 1 3.594 0.507 -0.469 1.00 1.00 H new ATOM 0 HB THR A 1 2.214 -0.053 -2.482 1.00 1.00 H new ATOM 0 HG1 THR A 1 0.084 -0.865 -1.991 1.00 1.00 H new ATOM 0 HG21 THR A 1 1.834 -2.414 -1.665 1.00 1.00 H new ATOM 0 HG22 THR A 1 3.382 -1.772 -1.067 1.00 1.00 H new ATOM 0 HG23 THR A 1 1.969 -1.838 0.013 1.00 1.00 H new ATOM 17 N VAL A 2 3.044 2.354 -2.325 1.00 1.00 N ATOM 18 CA VAL A 2 3.149 3.608 -3.006 1.00 1.00 C ATOM 19 C VAL A 2 2.965 3.160 -4.428 1.00 1.00 C ATOM 20 O VAL A 2 3.518 2.142 -4.834 1.00 1.00 O ATOM 21 CB VAL A 2 4.515 4.294 -2.893 1.00 1.00 C ATOM 22 CG1 VAL A 2 4.412 5.727 -3.458 1.00 1.00 C ATOM 23 CG2 VAL A 2 5.005 4.311 -1.431 1.00 1.00 C ATOM 0 H VAL A 2 3.480 1.592 -2.844 1.00 1.00 H new ATOM 0 HA VAL A 2 2.448 4.341 -2.606 1.00 1.00 H new ATOM 0 HB VAL A 2 5.246 3.732 -3.474 1.00 1.00 H new ATOM 0 HG11 VAL A 2 5.381 6.219 -3.380 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.110 5.685 -4.504 1.00 1.00 H new ATOM 0 HG13 VAL A 2 3.672 6.290 -2.889 1.00 1.00 H new ATOM 0 HG21 VAL A 2 5.976 4.803 -1.378 1.00 1.00 H new ATOM 0 HG22 VAL A 2 4.289 4.854 -0.814 1.00 1.00 H new ATOM 0 HG23 VAL A 2 5.096 3.288 -1.066 1.00 1.00 H new ATOM 33 N ILE A 3 2.147 3.875 -5.180 1.00 1.00 N ATOM 34 CA ILE A 3 1.987 3.837 -6.581 1.00 1.00 C ATOM 35 C ILE A 3 2.137 5.294 -6.940 1.00 1.00 C ATOM 36 O ILE A 3 1.830 6.190 -6.154 1.00 1.00 O ATOM 37 CB ILE A 3 0.588 3.401 -6.991 1.00 1.00 C ATOM 38 CG1 ILE A 3 -0.406 3.320 -5.808 1.00 1.00 C ATOM 39 CG2 ILE A 3 0.739 2.066 -7.738 1.00 1.00 C ATOM 40 CD1 ILE A 3 -1.852 3.060 -6.256 1.00 1.00 C ATOM 0 H ILE A 3 1.523 4.562 -4.756 1.00 1.00 H new ATOM 0 HA ILE A 3 2.680 3.144 -7.058 1.00 1.00 H new ATOM 0 HB ILE A 3 0.143 4.154 -7.641 1.00 1.00 H new ATOM 0 HG12 ILE A 3 -0.093 2.525 -5.131 1.00 1.00 H new ATOM 0 HG13 ILE A 3 -0.368 4.252 -5.244 1.00 1.00 H new ATOM 0 HG21 ILE A 3 -0.243 1.712 -8.053 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.372 2.209 -8.614 1.00 1.00 H new ATOM 0 HG23 ILE A 3 1.195 1.329 -7.077 1.00 1.00 H new ATOM 0 HD11 ILE A 3 -2.501 3.014 -5.382 1.00 1.00 H new ATOM 0 HD12 ILE A 3 -2.181 3.868 -6.910 1.00 1.00 H new ATOM 0 HD13 ILE A 3 -1.901 2.114 -6.795 1.00 1.00 H new ATOM 52 N ASP A 4 2.549 5.553 -8.178 1.00 1.00 N ATOM 53 CA ASP A 4 2.681 6.858 -8.773 1.00 1.00 C ATOM 54 C ASP A 4 1.413 7.253 -9.519 1.00 1.00 C ATOM 55 O ASP A 4 1.390 7.815 -10.616 1.00 1.00 O ATOM 56 CB ASP A 4 3.985 6.989 -9.603 1.00 1.00 C ATOM 57 CG ASP A 4 4.594 8.358 -9.409 1.00 1.00 C ATOM 58 OD1 ASP A 4 4.034 9.386 -9.880 1.00 1.00 O ATOM 59 OD2 ASP A 4 5.644 8.453 -8.733 1.00 1.00 O ATOM 0 H ASP A 4 2.812 4.806 -8.821 1.00 1.00 H new ATOM 0 HA ASP A 4 2.790 7.592 -7.975 1.00 1.00 H new ATOM 0 HB2 ASP A 4 4.696 6.221 -9.300 1.00 1.00 H new ATOM 0 HB3 ASP A 4 3.770 6.825 -10.659 1.00 1.00 H new ATOM 64 N VAL A 5 0.292 7.015 -8.831 1.00 1.00 N ATOM 65 CA VAL A 5 -0.989 7.588 -9.132 1.00 1.00 C ATOM 66 C VAL A 5 -0.951 8.929 -8.449 1.00 1.00 C ATOM 67 O VAL A 5 -0.811 9.017 -7.230 1.00 1.00 O ATOM 68 CB VAL A 5 -2.160 6.755 -8.631 1.00 1.00 C ATOM 69 CG1 VAL A 5 -3.490 7.519 -8.817 1.00 1.00 C ATOM 70 CG2 VAL A 5 -2.188 5.431 -9.416 1.00 1.00 C ATOM 0 H VAL A 5 0.269 6.393 -8.023 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.150 7.648 -10.208 1.00 1.00 H new ATOM 0 HB VAL A 5 -2.038 6.553 -7.567 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -4.315 6.907 -8.453 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -3.455 8.452 -8.255 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -3.639 7.737 -9.874 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -3.022 4.820 -9.070 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -2.308 5.641 -10.479 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -1.254 4.893 -9.256 1.00 1.00 H new ATOM 80 N LYS A 6 -0.967 10.015 -9.233 1.00 1.00 N ATOM 81 CA LYS A 6 -0.711 11.329 -8.697 1.00 1.00 C ATOM 82 C LYS A 6 -1.996 12.010 -8.312 1.00 1.00 C ATOM 83 O LYS A 6 -3.042 11.835 -8.935 1.00 1.00 O ATOM 84 CB LYS A 6 0.122 12.190 -9.655 1.00 1.00 C ATOM 85 CG LYS A 6 1.572 11.675 -9.740 1.00 1.00 C ATOM 86 CD LYS A 6 2.315 12.081 -11.023 1.00 1.00 C ATOM 87 CE LYS A 6 2.063 11.173 -12.239 1.00 1.00 C ATOM 88 NZ LYS A 6 2.571 9.810 -11.990 1.00 1.00 N ATOM 0 H LYS A 6 -1.155 9.995 -10.235 1.00 1.00 H new ATOM 0 HA LYS A 6 -0.115 11.204 -7.793 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.330 12.179 -10.647 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.119 13.226 -9.315 1.00 1.00 H new ATOM 0 HG2 LYS A 6 2.128 12.047 -8.879 1.00 1.00 H new ATOM 0 HG3 LYS A 6 1.563 10.587 -9.668 1.00 1.00 H new ATOM 0 HD2 LYS A 6 2.027 13.099 -11.284 1.00 1.00 H new ATOM 0 HD3 LYS A 6 3.385 12.095 -10.815 1.00 1.00 H new ATOM 0 HE2 LYS A 6 0.995 11.134 -12.454 1.00 1.00 H new ATOM 0 HE3 LYS A 6 2.551 11.593 -13.119 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 2.850 9.373 -12.892 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 3.396 9.857 -11.358 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 1.826 9.238 -11.544 1.00 1.00 H new ATOM 102 N CYS A 7 -1.936 12.759 -7.211 1.00 1.00 N ATOM 103 CA CYS A 7 -3.117 13.280 -6.583 1.00 1.00 C ATOM 104 C CYS A 7 -3.051 14.672 -6.026 1.00 1.00 C ATOM 105 O CYS A 7 -2.004 15.201 -5.661 1.00 1.00 O ATOM 106 CB CYS A 7 -3.566 12.363 -5.425 1.00 1.00 C ATOM 107 SG CYS A 7 -2.251 11.924 -4.253 1.00 1.00 S ATOM 0 H CYS A 7 -1.066 13.012 -6.743 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.819 13.316 -7.416 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -4.370 12.856 -4.880 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.981 11.447 -5.845 1.00 1.00 H new ATOM 112 N THR A 8 -4.261 15.239 -5.889 1.00 1.00 N ATOM 113 CA THR A 8 -4.547 16.389 -5.043 1.00 1.00 C ATOM 114 C THR A 8 -5.416 15.991 -3.872 1.00 1.00 C ATOM 115 O THR A 8 -5.538 16.690 -2.873 1.00 1.00 O ATOM 116 CB THR A 8 -5.222 17.545 -5.776 1.00 1.00 C ATOM 117 OG1 THR A 8 -6.434 17.145 -6.402 1.00 1.00 O ATOM 118 CG2 THR A 8 -4.291 18.032 -6.892 1.00 1.00 C ATOM 0 H THR A 8 -5.085 14.893 -6.382 1.00 1.00 H new ATOM 0 HA THR A 8 -3.573 16.740 -4.703 1.00 1.00 H new ATOM 0 HB THR A 8 -5.433 18.319 -5.038 1.00 1.00 H new ATOM 0 HG1 THR A 8 -6.525 16.171 -6.345 1.00 1.00 H new ATOM 0 HG21 THR A 8 -4.762 18.859 -7.424 1.00 1.00 H new ATOM 0 HG22 THR A 8 -3.349 18.369 -6.459 1.00 1.00 H new ATOM 0 HG23 THR A 8 -4.099 17.215 -7.588 1.00 1.00 H new ATOM 126 N SER A 9 -6.047 14.818 -3.981 1.00 1.00 N ATOM 127 CA SER A 9 -7.049 14.324 -3.059 1.00 1.00 C ATOM 128 C SER A 9 -6.779 12.867 -2.752 1.00 1.00 C ATOM 129 O SER A 9 -6.281 12.152 -3.623 1.00 1.00 O ATOM 130 CB SER A 9 -8.465 14.386 -3.707 1.00 1.00 C ATOM 131 OG SER A 9 -9.521 14.009 -2.814 1.00 1.00 O ATOM 0 H SER A 9 -5.860 14.169 -4.746 1.00 1.00 H new ATOM 0 HA SER A 9 -7.008 14.940 -2.160 1.00 1.00 H new ATOM 0 HB2 SER A 9 -8.648 15.399 -4.065 1.00 1.00 H new ATOM 0 HB3 SER A 9 -8.486 13.731 -4.578 1.00 1.00 H new ATOM 0 HG SER A 9 -10.381 14.071 -3.280 1.00 1.00 H new ATOM 137 N PRO A 10 -7.123 12.302 -1.598 1.00 1.00 N ATOM 138 CA PRO A 10 -7.147 10.851 -1.436 1.00 1.00 C ATOM 139 C PRO A 10 -8.195 10.194 -2.306 1.00 1.00 C ATOM 140 O PRO A 10 -8.086 9.010 -2.611 1.00 1.00 O ATOM 141 CB PRO A 10 -7.489 10.674 0.040 1.00 1.00 C ATOM 142 CG PRO A 10 -8.255 11.942 0.427 1.00 1.00 C ATOM 143 CD PRO A 10 -7.546 13.014 -0.386 1.00 1.00 C ATOM 0 HA PRO A 10 -6.205 10.388 -1.730 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -8.096 9.783 0.200 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -6.588 10.559 0.642 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -9.312 11.872 0.172 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -8.198 12.140 1.497 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -8.211 13.845 -0.620 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -6.695 13.429 0.153 1.00 1.00 H new ATOM 151 N LYS A 11 -9.221 10.936 -2.752 1.00 1.00 N ATOM 152 CA LYS A 11 -10.326 10.375 -3.515 1.00 1.00 C ATOM 153 C LYS A 11 -9.870 9.676 -4.783 1.00 1.00 C ATOM 154 O LYS A 11 -10.182 8.516 -5.039 1.00 1.00 O ATOM 155 CB LYS A 11 -11.397 11.456 -3.825 1.00 1.00 C ATOM 156 CG LYS A 11 -12.667 10.965 -4.553 1.00 1.00 C ATOM 157 CD LYS A 11 -13.480 9.933 -3.746 1.00 1.00 C ATOM 158 CE LYS A 11 -14.748 9.410 -4.441 1.00 1.00 C ATOM 159 NZ LYS A 11 -15.739 10.497 -4.618 1.00 1.00 N ATOM 0 H LYS A 11 -9.300 11.940 -2.589 1.00 1.00 H new ATOM 0 HA LYS A 11 -10.782 9.610 -2.886 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -11.698 11.920 -2.886 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -10.933 12.234 -4.431 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -13.303 11.822 -4.776 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -12.381 10.524 -5.508 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -12.835 9.085 -3.517 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -13.765 10.383 -2.795 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -14.488 8.988 -5.412 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -15.186 8.605 -3.850 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -16.606 10.110 -5.043 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -15.964 10.916 -3.693 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -15.344 11.229 -5.243 1.00 1.00 H new ATOM 173 N GLN A 12 -9.036 10.367 -5.560 1.00 1.00 N ATOM 174 CA GLN A 12 -8.449 9.876 -6.797 1.00 1.00 C ATOM 175 C GLN A 12 -7.402 8.778 -6.605 1.00 1.00 C ATOM 176 O GLN A 12 -7.003 8.101 -7.547 1.00 1.00 O ATOM 177 CB GLN A 12 -7.893 11.070 -7.607 1.00 1.00 C ATOM 178 CG GLN A 12 -6.547 11.616 -7.117 1.00 1.00 C ATOM 179 CD GLN A 12 -6.411 13.063 -7.556 1.00 1.00 C ATOM 180 OE1 GLN A 12 -6.566 13.947 -6.716 1.00 1.00 O ATOM 181 NE2 GLN A 12 -6.105 13.324 -8.841 1.00 1.00 N ATOM 0 H GLN A 12 -8.743 11.317 -5.333 1.00 1.00 H new ATOM 0 HA GLN A 12 -9.246 9.389 -7.359 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -7.787 10.765 -8.648 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -8.625 11.877 -7.584 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -6.485 11.545 -6.031 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -5.729 11.021 -7.523 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -5.986 12.557 -9.503 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -5.992 14.289 -9.153 1.00 1.00 H new ATOM 190 N CYS A 13 -6.968 8.534 -5.350 1.00 1.00 N ATOM 191 CA CYS A 13 -6.083 7.434 -5.003 1.00 1.00 C ATOM 192 C CYS A 13 -6.921 6.192 -4.734 1.00 1.00 C ATOM 193 O CYS A 13 -6.484 5.059 -4.931 1.00 1.00 O ATOM 194 CB CYS A 13 -5.237 7.894 -3.777 1.00 1.00 C ATOM 195 SG CYS A 13 -4.256 6.701 -2.805 1.00 1.00 S ATOM 0 H CYS A 13 -7.233 9.109 -4.550 1.00 1.00 H new ATOM 0 HA CYS A 13 -5.397 7.172 -5.809 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -4.546 8.657 -4.135 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -5.921 8.383 -3.084 1.00 1.00 H new ATOM 200 N LEU A 14 -8.195 6.377 -4.322 1.00 1.00 N ATOM 201 CA LEU A 14 -9.025 5.307 -3.816 1.00 1.00 C ATOM 202 C LEU A 14 -9.382 4.221 -4.836 1.00 1.00 C ATOM 203 O LEU A 14 -9.183 3.056 -4.492 1.00 1.00 O ATOM 204 CB LEU A 14 -10.275 5.891 -3.109 1.00 1.00 C ATOM 205 CG LEU A 14 -11.052 4.911 -2.208 1.00 1.00 C ATOM 206 CD1 LEU A 14 -10.228 4.499 -0.981 1.00 1.00 C ATOM 207 CD2 LEU A 14 -12.376 5.544 -1.755 1.00 1.00 C ATOM 0 H LEU A 14 -8.661 7.284 -4.339 1.00 1.00 H new ATOM 0 HA LEU A 14 -8.417 4.774 -3.085 1.00 1.00 H new ATOM 0 HB2 LEU A 14 -9.963 6.742 -2.504 1.00 1.00 H new ATOM 0 HB3 LEU A 14 -10.955 6.273 -3.870 1.00 1.00 H new ATOM 0 HG LEU A 14 -11.258 4.015 -2.794 1.00 1.00 H new ATOM 0 HD11 LEU A 14 -10.808 3.808 -0.369 1.00 1.00 H new ATOM 0 HD12 LEU A 14 -9.309 4.012 -1.307 1.00 1.00 H new ATOM 0 HD13 LEU A 14 -9.981 5.384 -0.394 1.00 1.00 H new ATOM 0 HD21 LEU A 14 -12.916 4.842 -1.119 1.00 1.00 H new ATOM 0 HD22 LEU A 14 -12.170 6.457 -1.195 1.00 1.00 H new ATOM 0 HD23 LEU A 14 -12.983 5.783 -2.628 1.00 1.00 H new ATOM 219 N PRO A 15 -9.872 4.449 -6.060 1.00 1.00 N ATOM 220 CA PRO A 15 -10.136 3.360 -6.993 1.00 1.00 C ATOM 221 C PRO A 15 -8.905 2.558 -7.433 1.00 1.00 C ATOM 222 O PRO A 15 -9.099 1.342 -7.480 1.00 1.00 O ATOM 223 CB PRO A 15 -10.939 4.001 -8.142 1.00 1.00 C ATOM 224 CG PRO A 15 -10.692 5.516 -8.051 1.00 1.00 C ATOM 225 CD PRO A 15 -10.197 5.764 -6.622 1.00 1.00 C ATOM 0 HA PRO A 15 -10.708 2.569 -6.508 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -10.614 3.612 -9.107 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -12.001 3.774 -8.048 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -9.952 5.838 -8.784 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -11.605 6.076 -8.253 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -9.321 6.413 -6.622 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -10.963 6.262 -6.027 1.00 1.00 H new ATOM 233 N PRO A 16 -7.678 3.009 -7.731 1.00 1.00 N ATOM 234 CA PRO A 16 -6.557 2.094 -7.926 1.00 1.00 C ATOM 235 C PRO A 16 -6.148 1.416 -6.650 1.00 1.00 C ATOM 236 O PRO A 16 -5.762 0.249 -6.650 1.00 1.00 O ATOM 237 CB PRO A 16 -5.410 2.967 -8.462 1.00 1.00 C ATOM 238 CG PRO A 16 -5.829 4.416 -8.205 1.00 1.00 C ATOM 239 CD PRO A 16 -7.353 4.363 -8.174 1.00 1.00 C ATOM 0 HA PRO A 16 -6.828 1.291 -8.612 1.00 1.00 H new ATOM 0 HB2 PRO A 16 -4.473 2.736 -7.955 1.00 1.00 H new ATOM 0 HB3 PRO A 16 -5.249 2.790 -9.525 1.00 1.00 H new ATOM 0 HG2 PRO A 16 -5.424 4.787 -7.264 1.00 1.00 H new ATOM 0 HG3 PRO A 16 -5.469 5.080 -8.991 1.00 1.00 H new ATOM 0 HD2 PRO A 16 -7.760 5.109 -7.491 1.00 1.00 H new ATOM 0 HD3 PRO A 16 -7.775 4.568 -9.158 1.00 1.00 H new ATOM 247 N CYS A 17 -6.219 2.114 -5.513 1.00 1.00 N ATOM 248 CA CYS A 17 -5.863 1.544 -4.238 1.00 1.00 C ATOM 249 C CYS A 17 -6.680 0.308 -3.902 1.00 1.00 C ATOM 250 O CYS A 17 -6.178 -0.724 -3.486 1.00 1.00 O ATOM 251 CB CYS A 17 -5.995 2.573 -3.103 1.00 1.00 C ATOM 252 SG CYS A 17 -4.987 2.128 -1.678 1.00 1.00 S ATOM 0 H CYS A 17 -6.525 3.086 -5.465 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.819 1.243 -4.327 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -5.696 3.556 -3.467 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -7.039 2.649 -2.800 1.00 1.00 H new ATOM 257 N LYS A 18 -7.985 0.399 -4.168 1.00 1.00 N ATOM 258 CA LYS A 18 -8.916 -0.693 -3.996 1.00 1.00 C ATOM 259 C LYS A 18 -8.788 -1.835 -4.978 1.00 1.00 C ATOM 260 O LYS A 18 -9.384 -2.893 -4.792 1.00 1.00 O ATOM 261 CB LYS A 18 -10.384 -0.187 -4.004 1.00 1.00 C ATOM 262 CG LYS A 18 -10.765 0.711 -2.819 1.00 1.00 C ATOM 263 CD LYS A 18 -10.687 -0.006 -1.468 1.00 1.00 C ATOM 264 CE LYS A 18 -11.348 0.763 -0.327 1.00 1.00 C ATOM 265 NZ LYS A 18 -11.218 0.002 0.914 1.00 1.00 N ATOM 0 H LYS A 18 -8.421 1.253 -4.515 1.00 1.00 H new ATOM 0 HA LYS A 18 -8.644 -1.103 -3.023 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -10.558 0.363 -4.929 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -11.050 -1.050 -4.016 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -10.104 1.578 -2.801 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -11.778 1.085 -2.966 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -11.160 -0.984 -1.558 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -9.640 -0.180 -1.219 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -10.882 1.742 -0.216 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -12.401 0.935 -0.552 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -11.755 0.475 1.669 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -11.591 -0.958 0.773 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -10.215 -0.053 1.184 1.00 1.00 H new ATOM 279 N ALA A 19 -8.008 -1.641 -6.045 1.00 1.00 N ATOM 280 CA ALA A 19 -7.806 -2.617 -7.090 1.00 1.00 C ATOM 281 C ALA A 19 -6.965 -3.781 -6.635 1.00 1.00 C ATOM 282 O ALA A 19 -7.350 -4.944 -6.571 1.00 1.00 O ATOM 283 CB ALA A 19 -7.071 -1.939 -8.264 1.00 1.00 C ATOM 0 H ALA A 19 -7.492 -0.775 -6.199 1.00 1.00 H new ATOM 0 HA ALA A 19 -8.787 -2.993 -7.380 1.00 1.00 H new ATOM 0 HB1 ALA A 19 -6.911 -2.665 -9.061 1.00 1.00 H new ATOM 0 HB2 ALA A 19 -7.673 -1.112 -8.641 1.00 1.00 H new ATOM 0 HB3 ALA A 19 -6.108 -1.560 -7.920 1.00 1.00 H new ATOM 289 N GLN A 20 -5.710 -3.406 -6.388 1.00 1.00 N ATOM 290 CA GLN A 20 -4.566 -4.240 -6.295 1.00 1.00 C ATOM 291 C GLN A 20 -4.039 -4.305 -4.886 1.00 1.00 C ATOM 292 O GLN A 20 -3.421 -5.286 -4.484 1.00 1.00 O ATOM 293 CB GLN A 20 -3.476 -3.786 -7.306 1.00 1.00 C ATOM 294 CG GLN A 20 -2.979 -2.327 -7.117 1.00 1.00 C ATOM 295 CD GLN A 20 -1.961 -1.834 -8.154 1.00 1.00 C ATOM 296 OE1 GLN A 20 -1.569 -0.667 -8.157 1.00 1.00 O ATOM 297 NE2 GLN A 20 -1.503 -2.723 -9.060 1.00 1.00 N ATOM 0 H GLN A 20 -5.474 -2.425 -6.239 1.00 1.00 H new ATOM 0 HA GLN A 20 -4.863 -5.254 -6.561 1.00 1.00 H new ATOM 0 HB2 GLN A 20 -2.622 -4.459 -7.225 1.00 1.00 H new ATOM 0 HB3 GLN A 20 -3.871 -3.892 -8.316 1.00 1.00 H new ATOM 0 HG2 GLN A 20 -3.843 -1.662 -7.138 1.00 1.00 H new ATOM 0 HG3 GLN A 20 -2.533 -2.239 -6.126 1.00 1.00 H new ATOM 0 HE21 GLN A 20 -1.838 -3.686 -9.044 1.00 1.00 H new ATOM 0 HE22 GLN A 20 -0.822 -2.432 -9.761 1.00 1.00 H new ATOM 306 N PHE A 21 -4.262 -3.244 -4.088 1.00 1.00 N ATOM 307 CA PHE A 21 -3.749 -3.180 -2.750 1.00 1.00 C ATOM 308 C PHE A 21 -4.746 -3.617 -1.693 1.00 1.00 C ATOM 309 O PHE A 21 -4.350 -4.001 -0.597 1.00 1.00 O ATOM 310 CB PHE A 21 -3.226 -1.750 -2.518 1.00 1.00 C ATOM 311 CG PHE A 21 -1.958 -1.527 -3.300 1.00 1.00 C ATOM 312 CD1 PHE A 21 -0.868 -2.414 -3.194 1.00 1.00 C ATOM 313 CD2 PHE A 21 -1.883 -0.474 -4.224 1.00 1.00 C ATOM 314 CE1 PHE A 21 0.237 -2.279 -4.034 1.00 1.00 C ATOM 315 CE2 PHE A 21 -0.767 -0.334 -5.054 1.00 1.00 C ATOM 316 CZ PHE A 21 0.281 -1.242 -4.971 1.00 1.00 C ATOM 0 H PHE A 21 -4.801 -2.425 -4.370 1.00 1.00 H new ATOM 0 HA PHE A 21 -2.935 -3.898 -2.647 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -3.981 -1.025 -2.821 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -3.040 -1.591 -1.456 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -0.889 -3.204 -2.457 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -2.695 0.235 -4.295 1.00 1.00 H new ATOM 0 HE1 PHE A 21 1.059 -2.976 -3.961 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -0.719 0.481 -5.761 1.00 1.00 H new ATOM 0 HZ PHE A 21 1.131 -1.147 -5.631 1.00 1.00 H new ATOM 326 N GLY A 22 -6.062 -3.617 -1.984 1.00 1.00 N ATOM 327 CA GLY A 22 -7.002 -4.399 -1.211 1.00 1.00 C ATOM 328 C GLY A 22 -8.381 -3.828 -1.153 1.00 1.00 C ATOM 329 O GLY A 22 -8.601 -2.622 -1.143 1.00 1.00 O ATOM 0 H GLY A 22 -6.480 -3.083 -2.746 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -7.055 -5.402 -1.634 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -6.621 -4.501 -0.195 1.00 1.00 H new ATOM 333 N ILE A 23 -9.397 -4.695 -1.036 1.00 1.00 N ATOM 334 CA ILE A 23 -10.782 -4.298 -0.997 1.00 1.00 C ATOM 335 C ILE A 23 -11.132 -3.584 0.289 1.00 1.00 C ATOM 336 O ILE A 23 -11.853 -2.586 0.323 1.00 1.00 O ATOM 337 CB ILE A 23 -11.669 -5.505 -1.290 1.00 1.00 C ATOM 338 CG1 ILE A 23 -13.140 -5.069 -1.404 1.00 1.00 C ATOM 339 CG2 ILE A 23 -11.469 -6.643 -0.259 1.00 1.00 C ATOM 340 CD1 ILE A 23 -14.072 -6.154 -1.952 1.00 1.00 C ATOM 0 H ILE A 23 -9.261 -5.703 -0.966 1.00 1.00 H new ATOM 0 HA ILE A 23 -10.966 -3.562 -1.780 1.00 1.00 H new ATOM 0 HB ILE A 23 -11.367 -5.921 -2.251 1.00 1.00 H new ATOM 0 HG12 ILE A 23 -13.495 -4.763 -0.420 1.00 1.00 H new ATOM 0 HG13 ILE A 23 -13.199 -4.193 -2.050 1.00 1.00 H new ATOM 0 HG21 ILE A 23 -12.121 -7.480 -0.509 1.00 1.00 H new ATOM 0 HG22 ILE A 23 -10.431 -6.974 -0.279 1.00 1.00 H new ATOM 0 HG23 ILE A 23 -11.714 -6.278 0.738 1.00 1.00 H new ATOM 0 HD11 ILE A 23 -15.090 -5.768 -2.001 1.00 1.00 H new ATOM 0 HD12 ILE A 23 -13.745 -6.444 -2.950 1.00 1.00 H new ATOM 0 HD13 ILE A 23 -14.045 -7.023 -1.295 1.00 1.00 H new ATOM 352 N ARG A 24 -10.551 -4.025 1.417 1.00 1.00 N ATOM 353 CA ARG A 24 -10.740 -3.365 2.689 1.00 1.00 C ATOM 354 C ARG A 24 -9.813 -2.155 2.839 1.00 1.00 C ATOM 355 O ARG A 24 -10.162 -1.194 3.518 1.00 1.00 O ATOM 356 CB ARG A 24 -10.547 -4.382 3.830 1.00 1.00 C ATOM 357 CG ARG A 24 -11.193 -3.933 5.156 1.00 1.00 C ATOM 358 CD ARG A 24 -10.819 -4.802 6.359 1.00 1.00 C ATOM 359 NE ARG A 24 -9.391 -4.484 6.635 1.00 1.00 N ATOM 360 CZ ARG A 24 -8.928 -4.080 7.817 1.00 1.00 C ATOM 361 NH1 ARG A 24 -9.396 -4.565 8.958 1.00 1.00 N ATOM 362 NH2 ARG A 24 -7.915 -3.237 7.868 1.00 1.00 N ATOM 0 H ARG A 24 -9.944 -4.844 1.458 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.758 -2.979 2.738 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -10.973 -5.340 3.531 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -9.481 -4.543 3.988 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -10.900 -2.903 5.360 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -12.277 -3.939 5.040 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -11.447 -4.575 7.220 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -10.952 -5.861 6.137 1.00 1.00 H new ATOM 0 HE ARG A 24 -8.724 -4.582 5.870 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -10.133 -5.270 8.948 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -9.019 -4.234 9.846 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -7.490 -2.898 7.005 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -7.557 -2.924 8.770 1.00 1.00 H new ATOM 376 N ALA A 25 -8.679 -2.149 2.103 1.00 1.00 N ATOM 377 CA ALA A 25 -7.524 -1.269 2.256 1.00 1.00 C ATOM 378 C ALA A 25 -7.768 0.227 2.255 1.00 1.00 C ATOM 379 O ALA A 25 -8.800 0.730 1.804 1.00 1.00 O ATOM 380 CB ALA A 25 -6.507 -1.604 1.148 1.00 1.00 C ATOM 0 H ALA A 25 -8.549 -2.809 1.336 1.00 1.00 H new ATOM 0 HA ALA A 25 -7.167 -1.473 3.265 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -5.636 -0.956 1.246 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -6.197 -2.645 1.241 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -6.967 -1.448 0.172 1.00 1.00 H new ATOM 386 N GLY A 26 -6.789 1.004 2.765 1.00 1.00 N ATOM 387 CA GLY A 26 -6.928 2.436 2.949 1.00 1.00 C ATOM 388 C GLY A 26 -6.034 3.141 2.001 1.00 1.00 C ATOM 389 O GLY A 26 -5.150 2.546 1.403 1.00 1.00 O ATOM 0 H GLY A 26 -5.882 0.639 3.057 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -7.962 2.737 2.783 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -6.677 2.708 3.974 1.00 1.00 H new ATOM 393 N ALA A 27 -6.207 4.450 1.844 1.00 1.00 N ATOM 394 CA ALA A 27 -5.588 5.164 0.767 1.00 1.00 C ATOM 395 C ALA A 27 -5.330 6.588 1.219 1.00 1.00 C ATOM 396 O ALA A 27 -6.182 7.223 1.837 1.00 1.00 O ATOM 397 CB ALA A 27 -6.574 5.173 -0.409 1.00 1.00 C ATOM 0 H ALA A 27 -6.777 5.028 2.461 1.00 1.00 H new ATOM 0 HA ALA A 27 -4.647 4.699 0.472 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -6.134 5.710 -1.249 1.00 1.00 H new ATOM 0 HB2 ALA A 27 -6.793 4.148 -0.708 1.00 1.00 H new ATOM 0 HB3 ALA A 27 -7.497 5.667 -0.106 1.00 1.00 H new ATOM 403 N LYS A 28 -4.129 7.120 0.960 1.00 1.00 N ATOM 404 CA LYS A 28 -3.787 8.498 1.246 1.00 1.00 C ATOM 405 C LYS A 28 -3.232 9.164 0.023 1.00 1.00 C ATOM 406 O LYS A 28 -2.662 8.528 -0.847 1.00 1.00 O ATOM 407 CB LYS A 28 -2.715 8.606 2.376 1.00 1.00 C ATOM 408 CG LYS A 28 -3.186 9.264 3.684 1.00 1.00 C ATOM 409 CD LYS A 28 -4.571 8.760 4.104 1.00 1.00 C ATOM 410 CE LYS A 28 -4.925 8.967 5.578 1.00 1.00 C ATOM 411 NZ LYS A 28 -4.217 7.981 6.425 1.00 1.00 N ATOM 0 H LYS A 28 -3.365 6.590 0.541 1.00 1.00 H new ATOM 0 HA LYS A 28 -4.705 8.988 1.570 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -2.354 7.604 2.605 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -1.866 9.171 1.992 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -2.467 9.055 4.476 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -3.215 10.346 3.557 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -5.322 9.261 3.494 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -4.636 7.696 3.878 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -4.656 9.978 5.884 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -6.002 8.868 5.717 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -4.126 8.355 7.391 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -4.756 7.092 6.447 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -3.271 7.802 6.033 1.00 1.00 H new ATOM 425 N CYS A 29 -3.332 10.498 0.000 1.00 1.00 N ATOM 426 CA CYS A 29 -2.520 11.314 -0.871 1.00 1.00 C ATOM 427 C CYS A 29 -1.357 11.859 -0.061 1.00 1.00 C ATOM 428 O CYS A 29 -1.542 12.379 1.028 1.00 1.00 O ATOM 429 CB CYS A 29 -3.313 12.487 -1.493 1.00 1.00 C ATOM 430 SG CYS A 29 -2.381 13.338 -2.806 1.00 1.00 S ATOM 0 H CYS A 29 -3.978 11.027 0.586 1.00 1.00 H new ATOM 0 HA CYS A 29 -2.172 10.693 -1.697 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -4.251 12.111 -1.902 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -3.570 13.202 -0.712 1.00 1.00 H new ATOM 435 N MET A 30 -0.119 11.705 -0.555 1.00 1.00 N ATOM 436 CA MET A 30 1.044 12.225 0.097 1.00 1.00 C ATOM 437 C MET A 30 2.178 12.371 -0.882 1.00 1.00 C ATOM 438 O MET A 30 2.438 11.488 -1.704 1.00 1.00 O ATOM 439 CB MET A 30 1.488 11.273 1.217 1.00 1.00 C ATOM 440 CG MET A 30 2.656 11.735 2.104 1.00 1.00 C ATOM 441 SD MET A 30 3.178 10.432 3.254 1.00 1.00 S ATOM 442 CE MET A 30 4.449 11.444 4.065 1.00 1.00 C ATOM 0 H MET A 30 0.081 11.210 -1.424 1.00 1.00 H new ATOM 0 HA MET A 30 0.791 13.201 0.512 1.00 1.00 H new ATOM 0 HB2 MET A 30 0.629 11.083 1.860 1.00 1.00 H new ATOM 0 HB3 MET A 30 1.763 10.321 0.763 1.00 1.00 H new ATOM 0 HG2 MET A 30 3.498 12.025 1.476 1.00 1.00 H new ATOM 0 HG3 MET A 30 2.358 12.620 2.667 1.00 1.00 H new ATOM 0 HE1 MET A 30 4.940 10.858 4.842 1.00 1.00 H new ATOM 0 HE2 MET A 30 5.188 11.760 3.328 1.00 1.00 H new ATOM 0 HE3 MET A 30 3.984 12.323 4.512 1.00 1.00 H new ATOM 452 N ASN A 31 2.857 13.526 -0.825 1.00 1.00 N ATOM 453 CA ASN A 31 3.924 13.958 -1.725 1.00 1.00 C ATOM 454 C ASN A 31 3.434 13.952 -3.171 1.00 1.00 C ATOM 455 O ASN A 31 4.082 13.476 -4.100 1.00 1.00 O ATOM 456 CB ASN A 31 5.240 13.154 -1.507 1.00 1.00 C ATOM 457 CG ASN A 31 6.437 13.934 -2.043 1.00 1.00 C ATOM 458 OD1 ASN A 31 6.342 15.118 -2.348 1.00 1.00 O ATOM 459 ND2 ASN A 31 7.609 13.274 -2.142 1.00 1.00 N ATOM 0 H ASN A 31 2.661 14.221 -0.105 1.00 1.00 H new ATOM 0 HA ASN A 31 4.184 14.988 -1.483 1.00 1.00 H new ATOM 0 HB2 ASN A 31 5.377 12.950 -0.445 1.00 1.00 H new ATOM 0 HB3 ASN A 31 5.172 12.190 -2.010 1.00 1.00 H new ATOM 0 HD21 ASN A 31 8.441 13.760 -2.477 1.00 1.00 H new ATOM 0 HD22 ASN A 31 7.663 12.289 -1.882 1.00 1.00 H new ATOM 466 N GLY A 32 2.177 14.418 -3.322 1.00 1.00 N ATOM 467 CA GLY A 32 1.427 14.440 -4.576 1.00 1.00 C ATOM 468 C GLY A 32 1.118 13.092 -5.177 1.00 1.00 C ATOM 469 O GLY A 32 0.768 13.004 -6.351 1.00 1.00 O ATOM 0 H GLY A 32 1.645 14.801 -2.540 1.00 1.00 H new ATOM 0 HA2 GLY A 32 0.487 14.966 -4.407 1.00 1.00 H new ATOM 0 HA3 GLY A 32 1.991 15.022 -5.305 1.00 1.00 H new ATOM 473 N LYS A 33 1.252 11.975 -4.429 1.00 1.00 N ATOM 474 CA LYS A 33 1.075 10.657 -4.974 1.00 1.00 C ATOM 475 C LYS A 33 0.301 9.808 -3.985 1.00 1.00 C ATOM 476 O LYS A 33 0.279 10.043 -2.777 1.00 1.00 O ATOM 477 CB LYS A 33 2.449 9.960 -5.210 1.00 1.00 C ATOM 478 CG LYS A 33 3.398 10.692 -6.177 1.00 1.00 C ATOM 479 CD LYS A 33 4.861 10.252 -5.978 1.00 1.00 C ATOM 480 CE LYS A 33 5.898 11.132 -6.692 1.00 1.00 C ATOM 481 NZ LYS A 33 5.785 10.965 -8.146 1.00 1.00 N ATOM 0 H LYS A 33 1.485 11.986 -3.436 1.00 1.00 H new ATOM 0 HA LYS A 33 0.544 10.754 -5.921 1.00 1.00 H new ATOM 0 HB2 LYS A 33 2.951 9.848 -4.249 1.00 1.00 H new ATOM 0 HB3 LYS A 33 2.268 8.956 -5.594 1.00 1.00 H new ATOM 0 HG2 LYS A 33 3.095 10.494 -7.205 1.00 1.00 H new ATOM 0 HG3 LYS A 33 3.317 11.768 -6.022 1.00 1.00 H new ATOM 0 HD2 LYS A 33 5.083 10.246 -4.911 1.00 1.00 H new ATOM 0 HD3 LYS A 33 4.969 9.227 -6.332 1.00 1.00 H new ATOM 0 HE2 LYS A 33 5.745 12.178 -6.425 1.00 1.00 H new ATOM 0 HE3 LYS A 33 6.902 10.863 -6.364 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 6.380 11.671 -8.624 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 6.100 10.010 -8.411 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 4.794 11.095 -8.434 1.00 1.00 H new ATOM 495 N CYS A 34 -0.331 8.753 -4.482 1.00 1.00 N ATOM 496 CA CYS A 34 -1.120 7.810 -3.709 1.00 1.00 C ATOM 497 C CYS A 34 -0.291 7.010 -2.723 1.00 1.00 C ATOM 498 O CYS A 34 0.919 6.845 -2.837 1.00 1.00 O ATOM 499 CB CYS A 34 -1.869 6.869 -4.676 1.00 1.00 C ATOM 500 SG CYS A 34 -3.103 5.672 -4.087 1.00 1.00 S ATOM 0 H CYS A 34 -0.305 8.524 -5.476 1.00 1.00 H new ATOM 0 HA CYS A 34 -1.830 8.383 -3.112 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -2.370 7.503 -5.408 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -1.110 6.300 -5.213 1.00 1.00 H new ATOM 505 N LYS A 35 -0.945 6.564 -1.653 1.00 1.00 N ATOM 506 CA LYS A 35 -0.285 6.044 -0.488 1.00 1.00 C ATOM 507 C LYS A 35 -1.209 5.061 0.185 1.00 1.00 C ATOM 508 O LYS A 35 -1.897 5.349 1.160 1.00 1.00 O ATOM 509 CB LYS A 35 0.173 7.195 0.444 1.00 1.00 C ATOM 510 CG LYS A 35 1.541 6.980 1.116 1.00 1.00 C ATOM 511 CD LYS A 35 2.760 6.865 0.171 1.00 1.00 C ATOM 512 CE LYS A 35 3.306 8.165 -0.436 1.00 1.00 C ATOM 513 NZ LYS A 35 2.376 8.711 -1.435 1.00 1.00 N ATOM 0 H LYS A 35 -1.963 6.559 -1.583 1.00 1.00 H new ATOM 0 HA LYS A 35 0.626 5.513 -0.765 1.00 1.00 H new ATOM 0 HB2 LYS A 35 0.210 8.118 -0.134 1.00 1.00 H new ATOM 0 HB3 LYS A 35 -0.579 7.335 1.221 1.00 1.00 H new ATOM 0 HG2 LYS A 35 1.718 7.807 1.803 1.00 1.00 H new ATOM 0 HG3 LYS A 35 1.488 6.072 1.717 1.00 1.00 H new ATOM 0 HD2 LYS A 35 3.569 6.384 0.721 1.00 1.00 H new ATOM 0 HD3 LYS A 35 2.490 6.198 -0.648 1.00 1.00 H new ATOM 0 HE2 LYS A 35 3.469 8.899 0.353 1.00 1.00 H new ATOM 0 HE3 LYS A 35 4.274 7.975 -0.900 1.00 1.00 H new ATOM 0 HZ1 LYS A 35 2.900 8.958 -2.299 1.00 1.00 H new ATOM 0 HZ2 LYS A 35 1.652 7.999 -1.661 1.00 1.00 H new ATOM 0 HZ3 LYS A 35 1.917 9.563 -1.053 1.00 1.00 H new ATOM 527 N CYS A 36 -1.275 3.858 -0.377 1.00 1.00 N ATOM 528 CA CYS A 36 -2.095 2.768 0.054 1.00 1.00 C ATOM 529 C CYS A 36 -1.649 2.062 1.319 1.00 1.00 C ATOM 530 O CYS A 36 -0.467 1.765 1.519 1.00 1.00 O ATOM 531 CB CYS A 36 -2.136 1.760 -1.074 1.00 1.00 C ATOM 532 SG CYS A 36 -3.135 2.365 -2.440 1.00 1.00 S ATOM 0 H CYS A 36 -0.716 3.620 -1.196 1.00 1.00 H new ATOM 0 HA CYS A 36 -3.067 3.196 0.299 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -1.123 1.556 -1.422 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -2.544 0.817 -0.710 1.00 1.00 H new ATOM 537 N TYR A 37 -2.626 1.737 2.182 1.00 1.00 N ATOM 538 CA TYR A 37 -2.461 0.961 3.380 1.00 1.00 C ATOM 539 C TYR A 37 -3.052 -0.401 3.075 1.00 1.00 C ATOM 540 O TYR A 37 -4.273 -0.511 3.179 1.00 1.00 O ATOM 541 CB TYR A 37 -3.297 1.585 4.526 1.00 1.00 C ATOM 542 CG TYR A 37 -2.787 2.935 4.956 1.00 1.00 C ATOM 543 CD1 TYR A 37 -3.130 4.093 4.236 1.00 1.00 C ATOM 544 CD2 TYR A 37 -2.014 3.067 6.122 1.00 1.00 C ATOM 545 CE1 TYR A 37 -2.715 5.353 4.676 1.00 1.00 C ATOM 546 CE2 TYR A 37 -1.598 4.332 6.565 1.00 1.00 C ATOM 547 CZ TYR A 37 -1.959 5.477 5.845 1.00 1.00 C ATOM 548 OH TYR A 37 -1.590 6.760 6.301 1.00 1.00 O ATOM 0 H TYR A 37 -3.592 2.032 2.038 1.00 1.00 H new ATOM 0 HA TYR A 37 -1.413 0.917 3.677 1.00 1.00 H new ATOM 0 HB2 TYR A 37 -4.334 1.680 4.202 1.00 1.00 H new ATOM 0 HB3 TYR A 37 -3.291 0.910 5.382 1.00 1.00 H new ATOM 0 HD1 TYR A 37 -3.719 4.008 3.335 1.00 1.00 H new ATOM 0 HD2 TYR A 37 -1.737 2.186 6.683 1.00 1.00 H new ATOM 0 HE1 TYR A 37 -2.980 6.234 4.110 1.00 1.00 H new ATOM 0 HE2 TYR A 37 -1.000 4.422 7.460 1.00 1.00 H new ATOM 0 HH TYR A 37 -1.068 6.676 7.126 1.00 1.00 H new ATOM 558 N PRO A 38 -2.317 -1.433 2.658 1.00 1.00 N ATOM 559 CA PRO A 38 -2.902 -2.695 2.203 1.00 1.00 C ATOM 560 C PRO A 38 -3.336 -3.580 3.361 1.00 1.00 C ATOM 561 O PRO A 38 -2.720 -4.608 3.633 1.00 1.00 O ATOM 562 CB PRO A 38 -1.759 -3.320 1.383 1.00 1.00 C ATOM 563 CG PRO A 38 -0.492 -2.832 2.087 1.00 1.00 C ATOM 564 CD PRO A 38 -0.866 -1.404 2.480 1.00 1.00 C ATOM 0 HA PRO A 38 -3.817 -2.561 1.627 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -1.819 -4.408 1.378 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -1.789 -2.995 0.343 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -0.249 -3.443 2.957 1.00 1.00 H new ATOM 0 HG3 PRO A 38 0.375 -2.858 1.427 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -0.361 -1.101 3.397 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -0.577 -0.692 1.707 1.00 1.00 H new ATOM 572 N HIS A 39 -4.393 -3.174 4.062 1.00 1.00 N ATOM 573 CA HIS A 39 -4.985 -3.917 5.135 1.00 1.00 C ATOM 574 C HIS A 39 -6.492 -3.603 5.181 1.00 1.00 C ATOM 575 O HIS A 39 -7.324 -4.509 4.919 1.00 1.00 O ATOM 576 CB HIS A 39 -4.309 -3.496 6.462 1.00 1.00 C ATOM 577 CG HIS A 39 -4.878 -4.126 7.702 1.00 1.00 C ATOM 578 ND1 HIS A 39 -5.314 -5.431 7.771 1.00 1.00 N ATOM 579 CD2 HIS A 39 -5.211 -3.559 8.893 1.00 1.00 C ATOM 580 CE1 HIS A 39 -5.904 -5.592 8.977 1.00 1.00 C ATOM 581 NE2 HIS A 39 -5.895 -4.474 9.682 1.00 1.00 N ATOM 582 OXT HIS A 39 -6.863 -2.456 5.544 1.00 1.00 O ATOM 0 H HIS A 39 -4.865 -2.288 3.880 1.00 1.00 H new ATOM 0 HA HIS A 39 -4.846 -4.988 4.986 1.00 1.00 H new ATOM 0 HB2 HIS A 39 -3.249 -3.741 6.404 1.00 1.00 H new ATOM 0 HB3 HIS A 39 -4.381 -2.413 6.559 1.00 1.00 H new ATOM 0 HD2 HIS A 39 -4.977 -2.545 9.182 1.00 1.00 H new ATOM 0 HE1 HIS A 39 -6.331 -6.522 9.322 1.00 1.00 H new ATOM 0 HE2 HIS A 39 -6.302 -4.318 10.604 1.00 1.00 H new TER 590 HIS A 39