USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 293 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 36 CYS SG : rot 151:sc= -0.975 USER MOD Set 1.2: A 39 CYS SG : rot -120:sc= 1.03 USER MOD Set 1.3: A 44 HIS : no HD1:sc= -0.742 K(o=-0.09,f=-2.9) USER MOD Set 1.4: A 49 CYS SG : rot 13:sc= 0.598 USER MOD Set 2.1: A 15 CYS SG : rot 17:sc= 0.408 USER MOD Set 2.2: A 17 ASN :FLIP amide:sc= -0.501 F(o=2.5,f=3.2) USER MOD Set 2.3: A 18 CYS SG : rot -58:sc= 1.87 USER MOD Set 2.4: A 23 HIS : no HD1:sc= 1.27 K(o=3.2,f=-7.1!) USER MOD Set 2.5: A 28 CYS SG : rot 87:sc= 0.16 USER MOD Single : A 14 LYS NZ :NH3+ -163:sc= 0.896 (180deg=0.564) USER MOD Single : A 20 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.102) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0563 USER MOD Single : A 27 ASN : amide:sc= -0.0872 X(o=-0.087,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00207) USER MOD Single : A 41 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0876) USER MOD Single : A 45 GLN : amide:sc= -0.59 K(o=-0.59,f=-4.3!) USER MOD Single : A 46 MET CE :methyl -158:sc= -0.143 (180deg=-0.648) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N VAL A 13 -11.877 -7.072 -3.675 1.00 0.00 N ATOM 18 CA VAL A 13 -10.523 -6.550 -3.790 1.00 0.00 C ATOM 19 C VAL A 13 -10.054 -5.903 -2.484 1.00 0.00 C ATOM 20 O VAL A 13 -10.497 -4.814 -2.133 1.00 0.00 O ATOM 21 CB VAL A 13 -10.416 -5.595 -4.992 1.00 0.00 C ATOM 22 CG1 VAL A 13 -11.446 -4.461 -5.030 1.00 0.00 C ATOM 23 CG2 VAL A 13 -9.017 -4.989 -5.041 1.00 0.00 C ATOM 0 HA VAL A 13 -9.847 -7.385 -3.974 1.00 0.00 H new ATOM 0 HB VAL A 13 -10.627 -6.216 -5.863 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.281 -3.849 -5.917 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -12.451 -4.883 -5.062 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.340 -3.844 -4.138 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.943 -4.313 -5.893 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.828 -4.436 -4.121 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.279 -5.785 -5.144 1.00 0.00 H new ATOM 33 N LYS A 14 -9.124 -6.563 -1.783 1.00 0.00 N ATOM 34 CA LYS A 14 -8.484 -6.038 -0.581 1.00 0.00 C ATOM 35 C LYS A 14 -7.805 -4.695 -0.872 1.00 0.00 C ATOM 36 O LYS A 14 -6.839 -4.632 -1.630 1.00 0.00 O ATOM 37 CB LYS A 14 -7.438 -7.026 -0.041 1.00 0.00 C ATOM 38 CG LYS A 14 -6.637 -7.716 -1.160 1.00 0.00 C ATOM 39 CD LYS A 14 -5.205 -8.065 -0.748 1.00 0.00 C ATOM 40 CE LYS A 14 -4.326 -6.827 -0.532 1.00 0.00 C ATOM 41 NZ LYS A 14 -4.262 -5.946 -1.716 1.00 0.00 N ATOM 0 H LYS A 14 -8.793 -7.492 -2.043 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.261 -5.895 0.170 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.750 -6.496 0.618 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.938 -7.784 0.562 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.154 -8.627 -1.460 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.609 -7.064 -2.033 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.230 -8.651 0.171 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.755 -8.694 -1.516 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.711 -6.259 0.315 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.317 -7.147 -0.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.452 -5.300 -1.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.149 -6.524 -2.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.140 -5.393 -1.785 1.00 0.00 H new ATOM 55 N CYS A 15 -8.291 -3.622 -0.246 1.00 0.00 N ATOM 56 CA CYS A 15 -7.720 -2.291 -0.367 1.00 0.00 C ATOM 57 C CYS A 15 -6.372 -2.202 0.352 1.00 0.00 C ATOM 58 O CYS A 15 -6.265 -2.634 1.495 1.00 0.00 O ATOM 59 CB CYS A 15 -8.698 -1.308 0.269 1.00 0.00 C ATOM 60 SG CYS A 15 -8.118 0.396 0.307 1.00 0.00 S ATOM 0 H CYS A 15 -9.105 -3.660 0.367 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.554 -2.060 -1.419 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.640 -1.346 -0.278 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.908 -1.631 1.289 1.00 0.00 H new ATOM 0 HG CYS A 15 -7.131 0.537 -0.528 1.00 0.00 H new ATOM 65 N PHE A 16 -5.350 -1.613 -0.285 1.00 0.00 N ATOM 66 CA PHE A 16 -4.063 -1.376 0.356 1.00 0.00 C ATOM 67 C PHE A 16 -4.210 -0.344 1.476 1.00 0.00 C ATOM 68 O PHE A 16 -3.748 -0.553 2.595 1.00 0.00 O ATOM 69 CB PHE A 16 -3.065 -0.803 -0.655 1.00 0.00 C ATOM 70 CG PHE A 16 -2.587 -1.725 -1.758 1.00 0.00 C ATOM 71 CD1 PHE A 16 -1.812 -2.863 -1.461 1.00 0.00 C ATOM 72 CD2 PHE A 16 -2.825 -1.382 -3.100 1.00 0.00 C ATOM 73 CE1 PHE A 16 -1.156 -3.556 -2.497 1.00 0.00 C ATOM 74 CE2 PHE A 16 -2.081 -2.000 -4.113 1.00 0.00 C ATOM 75 CZ PHE A 16 -1.247 -3.088 -3.819 1.00 0.00 C ATOM 0 H PHE A 16 -5.398 -1.292 -1.252 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.711 -2.329 0.752 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.520 0.071 -1.120 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.191 -0.453 -0.105 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.721 -3.204 -0.440 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.576 -0.647 -3.348 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.584 -4.445 -2.276 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -2.150 -1.636 -5.127 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.678 -3.564 -4.604 1.00 0.00 H new ATOM 85 N ASN A 17 -4.858 0.776 1.142 1.00 0.00 N ATOM 86 CA ASN A 17 -5.015 1.946 1.990 1.00 0.00 C ATOM 87 C ASN A 17 -5.933 1.772 3.210 1.00 0.00 C ATOM 88 O ASN A 17 -6.066 2.715 3.989 1.00 0.00 O ATOM 89 CB ASN A 17 -5.449 3.113 1.092 1.00 0.00 C ATOM 90 CG ASN A 17 -5.317 4.466 1.786 1.00 0.00 C ATOM 91 OD1 ASN A 17 -6.281 5.360 1.566 1.00 0.00 O flip ATOM 92 ND2 ASN A 17 -4.347 4.703 2.500 1.00 0.00 N flip ATOM 0 H ASN A 17 -5.304 0.890 0.232 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.050 2.143 2.458 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.845 3.113 0.185 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.484 2.965 0.785 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.632 3.990 2.642 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.256 5.613 2.952 1.00 0.00 H new ATOM 99 N CYS A 18 -6.573 0.610 3.408 1.00 0.00 N ATOM 100 CA CYS A 18 -7.363 0.367 4.618 1.00 0.00 C ATOM 101 C CYS A 18 -7.503 -1.120 4.960 1.00 0.00 C ATOM 102 O CYS A 18 -7.619 -1.452 6.139 1.00 0.00 O ATOM 103 CB CYS A 18 -8.738 1.043 4.562 1.00 0.00 C ATOM 104 SG CYS A 18 -9.970 0.257 3.499 1.00 0.00 S ATOM 0 H CYS A 18 -6.558 -0.169 2.750 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.795 0.827 5.426 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.139 1.089 5.575 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.601 2.071 4.226 1.00 0.00 H new ATOM 0 HG CYS A 18 -9.518 0.197 2.282 1.00 0.00 H new ATOM 109 N GLY A 19 -7.516 -2.009 3.957 1.00 0.00 N ATOM 110 CA GLY A 19 -7.641 -3.450 4.143 1.00 0.00 C ATOM 111 C GLY A 19 -8.947 -3.986 3.562 1.00 0.00 C ATOM 112 O GLY A 19 -8.934 -5.018 2.892 1.00 0.00 O ATOM 0 H GLY A 19 -7.438 -1.735 2.978 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.799 -3.952 3.667 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.593 -3.685 5.206 1.00 0.00 H new ATOM 116 N LYS A 20 -10.070 -3.297 3.816 1.00 0.00 N ATOM 117 CA LYS A 20 -11.388 -3.781 3.411 1.00 0.00 C ATOM 118 C LYS A 20 -11.524 -4.003 1.910 1.00 0.00 C ATOM 119 O LYS A 20 -10.885 -3.345 1.091 1.00 0.00 O ATOM 120 CB LYS A 20 -12.531 -2.896 3.935 1.00 0.00 C ATOM 121 CG LYS A 20 -13.033 -3.479 5.260 1.00 0.00 C ATOM 122 CD LYS A 20 -14.130 -2.611 5.888 1.00 0.00 C ATOM 123 CE LYS A 20 -14.699 -3.249 7.164 1.00 0.00 C ATOM 124 NZ LYS A 20 -15.435 -4.497 6.892 1.00 0.00 N ATOM 0 H LYS A 20 -10.086 -2.400 4.302 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.477 -4.759 3.883 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -12.182 -1.874 4.080 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.342 -2.856 3.208 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -13.418 -4.485 5.091 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -12.199 -3.570 5.956 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -13.725 -1.627 6.123 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -14.933 -2.462 5.167 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.884 -3.456 7.857 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -15.364 -2.539 7.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -15.953 -4.788 7.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -16.108 -4.341 6.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -14.764 -5.244 6.623 1.00 0.00 H new ATOM 138 N GLU A 21 -12.388 -4.968 1.595 1.00 0.00 N ATOM 139 CA GLU A 21 -12.640 -5.471 0.262 1.00 0.00 C ATOM 140 C GLU A 21 -13.563 -4.538 -0.530 1.00 0.00 C ATOM 141 O GLU A 21 -13.999 -3.499 -0.030 1.00 0.00 O ATOM 142 CB GLU A 21 -13.206 -6.890 0.388 1.00 0.00 C ATOM 143 CG GLU A 21 -12.121 -7.842 0.918 1.00 0.00 C ATOM 144 CD GLU A 21 -12.642 -9.251 1.182 1.00 0.00 C ATOM 145 OE1 GLU A 21 -13.882 -9.416 1.227 1.00 0.00 O ATOM 146 OE2 GLU A 21 -11.785 -10.150 1.323 1.00 0.00 O ATOM 0 H GLU A 21 -12.954 -5.437 2.303 1.00 0.00 H new ATOM 0 HA GLU A 21 -11.710 -5.507 -0.306 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -14.063 -6.890 1.062 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.563 -7.236 -0.582 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -11.305 -7.891 0.197 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -11.707 -7.435 1.840 1.00 0.00 H new ATOM 153 N GLY A 22 -13.854 -4.916 -1.779 1.00 0.00 N ATOM 154 CA GLY A 22 -14.793 -4.221 -2.648 1.00 0.00 C ATOM 155 C GLY A 22 -14.121 -3.101 -3.440 1.00 0.00 C ATOM 156 O GLY A 22 -14.268 -3.040 -4.658 1.00 0.00 O ATOM 0 H GLY A 22 -13.430 -5.733 -2.218 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -15.243 -4.934 -3.339 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -15.602 -3.805 -2.048 1.00 0.00 H new ATOM 160 N HIS A 23 -13.395 -2.214 -2.747 1.00 0.00 N ATOM 161 CA HIS A 23 -12.749 -1.048 -3.328 1.00 0.00 C ATOM 162 C HIS A 23 -11.226 -1.161 -3.303 1.00 0.00 C ATOM 163 O HIS A 23 -10.651 -1.955 -2.563 1.00 0.00 O ATOM 164 CB HIS A 23 -13.167 0.199 -2.550 1.00 0.00 C ATOM 165 CG HIS A 23 -12.867 0.154 -1.073 1.00 0.00 C ATOM 166 ND1 HIS A 23 -13.680 -0.448 -0.123 1.00 0.00 N ATOM 167 CD2 HIS A 23 -11.761 0.580 -0.384 1.00 0.00 C ATOM 168 CE1 HIS A 23 -13.028 -0.383 1.054 1.00 0.00 C ATOM 169 NE2 HIS A 23 -11.860 0.260 0.963 1.00 0.00 N ATOM 0 H HIS A 23 -13.242 -2.297 -1.742 1.00 0.00 H new ATOM 0 HA HIS A 23 -13.063 -0.981 -4.369 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -12.665 1.065 -2.982 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -14.238 0.352 -2.684 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -10.924 1.096 -0.830 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -13.408 -0.805 1.972 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -11.196 0.467 1.709 1.00 0.00 H new ATOM 177 N THR A 24 -10.590 -0.296 -4.098 1.00 0.00 N ATOM 178 CA THR A 24 -9.151 -0.165 -4.232 1.00 0.00 C ATOM 179 C THR A 24 -8.636 1.031 -3.433 1.00 0.00 C ATOM 180 O THR A 24 -9.408 1.802 -2.862 1.00 0.00 O ATOM 181 CB THR A 24 -8.817 0.003 -5.721 1.00 0.00 C ATOM 182 OG1 THR A 24 -9.724 0.895 -6.341 1.00 0.00 O ATOM 183 CG2 THR A 24 -8.878 -1.354 -6.407 1.00 0.00 C ATOM 0 H THR A 24 -11.097 0.361 -4.691 1.00 0.00 H new ATOM 0 HA THR A 24 -8.665 -1.057 -3.838 1.00 0.00 H new ATOM 0 HB THR A 24 -7.813 0.417 -5.812 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.493 0.990 -7.289 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.641 -1.238 -7.465 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.156 -2.028 -5.945 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.880 -1.770 -6.303 1.00 0.00 H new ATOM 191 N ALA A 25 -7.307 1.180 -3.431 1.00 0.00 N ATOM 192 CA ALA A 25 -6.584 2.290 -2.838 1.00 0.00 C ATOM 193 C ALA A 25 -7.158 3.640 -3.273 1.00 0.00 C ATOM 194 O ALA A 25 -7.436 4.487 -2.428 1.00 0.00 O ATOM 195 CB ALA A 25 -5.115 2.167 -3.248 1.00 0.00 C ATOM 0 H ALA A 25 -6.687 0.496 -3.864 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.682 2.248 -1.753 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.546 2.990 -2.815 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.714 1.220 -2.887 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.036 2.203 -4.335 1.00 0.00 H new ATOM 201 N ARG A 26 -7.335 3.838 -4.585 1.00 0.00 N ATOM 202 CA ARG A 26 -7.789 5.107 -5.138 1.00 0.00 C ATOM 203 C ARG A 26 -9.244 5.428 -4.776 1.00 0.00 C ATOM 204 O ARG A 26 -9.584 6.601 -4.642 1.00 0.00 O ATOM 205 CB ARG A 26 -7.543 5.152 -6.651 1.00 0.00 C ATOM 206 CG ARG A 26 -8.454 4.208 -7.449 1.00 0.00 C ATOM 207 CD ARG A 26 -8.076 4.180 -8.937 1.00 0.00 C ATOM 208 NE ARG A 26 -7.909 5.524 -9.513 1.00 0.00 N ATOM 209 CZ ARG A 26 -8.879 6.434 -9.699 1.00 0.00 C ATOM 210 NH1 ARG A 26 -10.151 6.140 -9.412 1.00 0.00 N ATOM 211 NH2 ARG A 26 -8.582 7.654 -10.167 1.00 0.00 N ATOM 0 H ARG A 26 -7.166 3.119 -5.288 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.195 5.895 -4.676 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.691 6.172 -7.005 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.503 4.894 -6.850 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.386 3.201 -7.037 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.491 4.526 -7.343 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.149 3.620 -9.060 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.847 3.646 -9.492 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.966 5.790 -9.798 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -10.392 5.218 -9.048 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -10.881 6.838 -9.557 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.615 7.896 -10.384 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.323 8.341 -10.306 1.00 0.00 H new ATOM 225 N ASN A 27 -10.097 4.407 -4.607 1.00 0.00 N ATOM 226 CA ASN A 27 -11.470 4.615 -4.158 1.00 0.00 C ATOM 227 C ASN A 27 -11.493 5.032 -2.686 1.00 0.00 C ATOM 228 O ASN A 27 -12.192 5.972 -2.320 1.00 0.00 O ATOM 229 CB ASN A 27 -12.317 3.341 -4.296 1.00 0.00 C ATOM 230 CG ASN A 27 -13.769 3.598 -3.887 1.00 0.00 C ATOM 231 OD1 ASN A 27 -14.579 4.020 -4.707 1.00 0.00 O ATOM 232 ND2 ASN A 27 -14.104 3.353 -2.617 1.00 0.00 N ATOM 0 H ASN A 27 -9.854 3.431 -4.776 1.00 0.00 H new ATOM 0 HA ASN A 27 -11.889 5.398 -4.790 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -12.283 2.988 -5.327 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -11.895 2.551 -3.675 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -15.060 3.516 -2.301 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -13.404 3.003 -1.963 1.00 0.00 H new ATOM 239 N CYS A 28 -10.751 4.276 -1.864 1.00 0.00 N ATOM 240 CA CYS A 28 -10.671 4.357 -0.410 1.00 0.00 C ATOM 241 C CYS A 28 -10.996 5.730 0.177 1.00 0.00 C ATOM 242 O CYS A 28 -10.272 6.696 -0.069 1.00 0.00 O ATOM 243 CB CYS A 28 -9.291 3.904 0.066 1.00 0.00 C ATOM 244 SG CYS A 28 -9.252 3.478 1.824 1.00 0.00 S ATOM 0 H CYS A 28 -10.149 3.539 -2.232 1.00 0.00 H new ATOM 0 HA CYS A 28 -11.449 3.688 -0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.977 3.039 -0.518 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.568 4.697 -0.126 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.597 2.234 1.977 1.00 0.00 H new ATOM 249 N ARG A 29 -12.063 5.792 0.983 1.00 0.00 N ATOM 250 CA ARG A 29 -12.481 6.988 1.700 1.00 0.00 C ATOM 251 C ARG A 29 -11.648 7.129 2.982 1.00 0.00 C ATOM 252 O ARG A 29 -12.171 7.098 4.093 1.00 0.00 O ATOM 253 CB ARG A 29 -13.993 6.917 1.958 1.00 0.00 C ATOM 254 CG ARG A 29 -14.561 8.271 2.404 1.00 0.00 C ATOM 255 CD ARG A 29 -16.068 8.153 2.656 1.00 0.00 C ATOM 256 NE ARG A 29 -16.648 9.438 3.070 1.00 0.00 N ATOM 257 CZ ARG A 29 -16.563 9.971 4.301 1.00 0.00 C ATOM 258 NH1 ARG A 29 -15.898 9.342 5.282 1.00 0.00 N ATOM 259 NH2 ARG A 29 -17.151 11.149 4.551 1.00 0.00 N ATOM 0 H ARG A 29 -12.669 4.990 1.154 1.00 0.00 H new ATOM 0 HA ARG A 29 -12.302 7.886 1.109 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -14.501 6.591 1.051 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -14.196 6.168 2.724 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -14.058 8.604 3.312 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -14.370 9.024 1.639 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -16.563 7.805 1.750 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -16.251 7.405 3.427 1.00 0.00 H new ATOM 0 HE ARG A 29 -17.158 9.970 2.364 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -15.447 8.445 5.099 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -15.843 9.760 6.211 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -17.658 11.633 3.810 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -17.092 11.561 5.482 1.00 0.00 H new ATOM 273 N ALA A 30 -10.333 7.277 2.797 1.00 0.00 N ATOM 274 CA ALA A 30 -9.338 7.535 3.826 1.00 0.00 C ATOM 275 C ALA A 30 -8.111 8.105 3.110 1.00 0.00 C ATOM 276 O ALA A 30 -7.960 7.852 1.916 1.00 0.00 O ATOM 277 CB ALA A 30 -8.982 6.253 4.584 1.00 0.00 C ATOM 0 H ALA A 30 -9.916 7.215 1.868 1.00 0.00 H new ATOM 0 HA ALA A 30 -9.720 8.236 4.568 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.236 6.477 5.347 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -9.877 5.850 5.059 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -8.579 5.518 3.887 1.00 0.00 H new ATOM 283 N PRO A 31 -7.242 8.868 3.790 1.00 0.00 N ATOM 284 CA PRO A 31 -6.076 9.494 3.179 1.00 0.00 C ATOM 285 C PRO A 31 -5.178 8.457 2.500 1.00 0.00 C ATOM 286 O PRO A 31 -4.838 7.455 3.127 1.00 0.00 O ATOM 287 CB PRO A 31 -5.342 10.202 4.325 1.00 0.00 C ATOM 288 CG PRO A 31 -6.440 10.444 5.359 1.00 0.00 C ATOM 289 CD PRO A 31 -7.331 9.213 5.197 1.00 0.00 C ATOM 0 HA PRO A 31 -6.364 10.194 2.395 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -4.540 9.585 4.729 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.889 11.137 3.994 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -6.036 10.521 6.368 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -6.985 11.367 5.162 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -6.989 8.392 5.827 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.359 9.429 5.486 1.00 0.00 H new ATOM 297 N ARG A 32 -4.791 8.690 1.239 1.00 0.00 N ATOM 298 CA ARG A 32 -3.930 7.778 0.495 1.00 0.00 C ATOM 299 C ARG A 32 -2.473 8.160 0.745 1.00 0.00 C ATOM 300 O ARG A 32 -2.153 9.321 1.000 1.00 0.00 O ATOM 301 CB ARG A 32 -4.230 7.796 -1.016 1.00 0.00 C ATOM 302 CG ARG A 32 -5.460 6.982 -1.445 1.00 0.00 C ATOM 303 CD ARG A 32 -6.810 7.656 -1.178 1.00 0.00 C ATOM 304 NE ARG A 32 -7.079 8.757 -2.115 1.00 0.00 N ATOM 305 CZ ARG A 32 -8.284 9.080 -2.618 1.00 0.00 C ATOM 306 NH1 ARG A 32 -9.402 8.428 -2.266 1.00 0.00 N ATOM 307 NH2 ARG A 32 -8.372 10.082 -3.496 1.00 0.00 N ATOM 0 H ARG A 32 -5.069 9.517 0.711 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.123 6.764 0.846 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.370 8.830 -1.331 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.358 7.416 -1.548 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.382 6.769 -2.511 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.441 6.023 -0.927 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.605 6.914 -1.254 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.827 8.038 -0.157 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.284 9.324 -2.409 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.355 7.660 -1.596 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -10.299 8.700 -2.668 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.533 10.590 -3.776 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.278 10.339 -3.887 1.00 0.00 H new ATOM 321 N LYS A 33 -1.594 7.158 0.660 1.00 0.00 N ATOM 322 CA LYS A 33 -0.163 7.301 0.838 1.00 0.00 C ATOM 323 C LYS A 33 0.455 7.614 -0.527 1.00 0.00 C ATOM 324 O LYS A 33 -0.217 7.503 -1.553 1.00 0.00 O ATOM 325 CB LYS A 33 0.402 5.984 1.391 1.00 0.00 C ATOM 326 CG LYS A 33 0.110 5.722 2.875 1.00 0.00 C ATOM 327 CD LYS A 33 -1.354 5.365 3.159 1.00 0.00 C ATOM 328 CE LYS A 33 -1.543 4.842 4.588 1.00 0.00 C ATOM 329 NZ LYS A 33 -1.298 5.888 5.596 1.00 0.00 N ATOM 0 H LYS A 33 -1.876 6.199 0.459 1.00 0.00 H new ATOM 0 HA LYS A 33 0.068 8.104 1.538 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.003 5.159 0.806 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.482 5.979 1.243 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.748 4.910 3.224 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.378 6.608 3.451 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.979 6.245 3.008 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.689 4.610 2.448 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.557 4.459 4.703 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.865 4.006 4.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.437 5.492 6.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.322 6.236 5.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.962 6.675 5.448 1.00 0.00 H new ATOM 343 N LYS A 34 1.745 7.964 -0.538 1.00 0.00 N ATOM 344 CA LYS A 34 2.514 8.191 -1.758 1.00 0.00 C ATOM 345 C LYS A 34 3.662 7.188 -1.867 1.00 0.00 C ATOM 346 O LYS A 34 3.853 6.600 -2.928 1.00 0.00 O ATOM 347 CB LYS A 34 3.010 9.640 -1.816 1.00 0.00 C ATOM 348 CG LYS A 34 1.829 10.615 -1.721 1.00 0.00 C ATOM 349 CD LYS A 34 2.180 11.964 -2.353 1.00 0.00 C ATOM 350 CE LYS A 34 1.000 12.931 -2.216 1.00 0.00 C ATOM 351 NZ LYS A 34 1.143 14.087 -3.118 1.00 0.00 N ATOM 0 H LYS A 34 2.289 8.099 0.314 1.00 0.00 H new ATOM 0 HA LYS A 34 1.865 8.033 -2.619 1.00 0.00 H new ATOM 0 HB2 LYS A 34 3.709 9.825 -1.000 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.554 9.808 -2.745 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.960 10.189 -2.223 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.555 10.759 -0.676 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.062 12.383 -1.869 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.429 11.828 -3.405 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.071 12.407 -2.439 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.931 13.279 -1.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.328 14.722 -3.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.018 14.600 -2.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.184 13.756 -4.103 1.00 0.00 H new ATOM 365 N GLY A 35 4.415 6.992 -0.776 1.00 0.00 N ATOM 366 CA GLY A 35 5.528 6.055 -0.708 1.00 0.00 C ATOM 367 C GLY A 35 5.075 4.647 -0.316 1.00 0.00 C ATOM 368 O GLY A 35 3.878 4.409 -0.152 1.00 0.00 O ATOM 0 H GLY A 35 4.258 7.494 0.098 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.029 6.018 -1.675 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.259 6.414 0.016 1.00 0.00 H new ATOM 372 N CYS A 36 6.046 3.731 -0.162 1.00 0.00 N ATOM 373 CA CYS A 36 5.854 2.304 0.104 1.00 0.00 C ATOM 374 C CYS A 36 4.722 2.045 1.096 1.00 0.00 C ATOM 375 O CYS A 36 4.796 2.515 2.229 1.00 0.00 O ATOM 376 CB CYS A 36 7.149 1.687 0.651 1.00 0.00 C ATOM 377 SG CYS A 36 7.065 -0.114 0.822 1.00 0.00 S ATOM 0 H CYS A 36 7.033 3.983 -0.224 1.00 0.00 H new ATOM 0 HA CYS A 36 5.585 1.840 -0.845 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.975 1.944 -0.012 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.372 2.128 1.623 1.00 0.00 H new ATOM 0 HG CYS A 36 8.254 -0.619 0.678 1.00 0.00 H new ATOM 382 N TRP A 37 3.686 1.292 0.697 1.00 0.00 N ATOM 383 CA TRP A 37 2.561 1.020 1.585 1.00 0.00 C ATOM 384 C TRP A 37 2.987 0.233 2.826 1.00 0.00 C ATOM 385 O TRP A 37 2.468 0.478 3.914 1.00 0.00 O ATOM 386 CB TRP A 37 1.435 0.286 0.836 1.00 0.00 C ATOM 387 CG TRP A 37 0.411 1.168 0.190 1.00 0.00 C ATOM 388 CD1 TRP A 37 -0.257 2.160 0.816 1.00 0.00 C ATOM 389 CD2 TRP A 37 -0.095 1.160 -1.179 1.00 0.00 C ATOM 390 NE1 TRP A 37 -1.068 2.826 -0.074 1.00 0.00 N ATOM 391 CE2 TRP A 37 -1.021 2.235 -1.318 1.00 0.00 C ATOM 392 CE3 TRP A 37 0.133 0.361 -2.318 1.00 0.00 C ATOM 393 CZ2 TRP A 37 -1.667 2.520 -2.528 1.00 0.00 C ATOM 394 CZ3 TRP A 37 -0.493 0.651 -3.543 1.00 0.00 C ATOM 395 CH2 TRP A 37 -1.406 1.715 -3.649 1.00 0.00 C ATOM 0 H TRP A 37 3.610 0.867 -0.227 1.00 0.00 H new ATOM 0 HA TRP A 37 2.181 1.983 1.925 1.00 0.00 H new ATOM 0 HB2 TRP A 37 1.883 -0.344 0.068 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.928 -0.377 1.537 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -0.168 2.397 1.866 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -1.628 3.647 0.156 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.799 -0.487 -2.248 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -2.357 3.348 -2.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.270 0.050 -4.412 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -1.904 1.912 -4.587 1.00 0.00 H new ATOM 406 N LYS A 38 3.920 -0.709 2.664 1.00 0.00 N ATOM 407 CA LYS A 38 4.339 -1.611 3.722 1.00 0.00 C ATOM 408 C LYS A 38 5.355 -0.971 4.677 1.00 0.00 C ATOM 409 O LYS A 38 4.996 -0.657 5.811 1.00 0.00 O ATOM 410 CB LYS A 38 4.806 -2.921 3.076 1.00 0.00 C ATOM 411 CG LYS A 38 3.606 -3.733 2.564 1.00 0.00 C ATOM 412 CD LYS A 38 2.720 -4.295 3.685 1.00 0.00 C ATOM 413 CE LYS A 38 1.776 -5.391 3.170 1.00 0.00 C ATOM 414 NZ LYS A 38 0.843 -4.882 2.151 1.00 0.00 N ATOM 0 H LYS A 38 4.407 -0.863 1.781 1.00 0.00 H new ATOM 0 HA LYS A 38 3.498 -1.839 4.376 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.483 -2.704 2.250 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.367 -3.510 3.801 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.000 -3.100 1.916 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.971 -4.558 1.953 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.349 -4.700 4.477 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.134 -3.488 4.125 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.363 -6.207 2.748 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.210 -5.804 4.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.213 -5.650 1.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.276 -4.109 2.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.381 -4.527 1.335 1.00 0.00 H new ATOM 428 N CYS A 39 6.615 -0.785 4.258 1.00 0.00 N ATOM 429 CA CYS A 39 7.625 -0.196 5.147 1.00 0.00 C ATOM 430 C CYS A 39 7.391 1.295 5.422 1.00 0.00 C ATOM 431 O CYS A 39 7.853 1.783 6.451 1.00 0.00 O ATOM 432 CB CYS A 39 9.068 -0.431 4.680 1.00 0.00 C ATOM 433 SG CYS A 39 9.624 0.537 3.265 1.00 0.00 S ATOM 0 H CYS A 39 6.954 -1.029 3.327 1.00 0.00 H new ATOM 0 HA CYS A 39 7.496 -0.733 6.087 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.735 -0.225 5.517 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.180 -1.487 4.436 1.00 0.00 H new ATOM 0 HG CYS A 39 9.972 -0.263 2.301 1.00 0.00 H new ATOM 438 N GLY A 40 6.704 2.019 4.526 1.00 0.00 N ATOM 439 CA GLY A 40 6.374 3.426 4.727 1.00 0.00 C ATOM 440 C GLY A 40 7.263 4.347 3.893 1.00 0.00 C ATOM 441 O GLY A 40 6.780 5.345 3.361 1.00 0.00 O ATOM 0 H GLY A 40 6.364 1.639 3.643 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.330 3.595 4.464 1.00 0.00 H new ATOM 0 HA3 GLY A 40 6.482 3.676 5.782 1.00 0.00 H new ATOM 445 N LYS A 41 8.560 4.022 3.795 1.00 0.00 N ATOM 446 CA LYS A 41 9.556 4.854 3.129 1.00 0.00 C ATOM 447 C LYS A 41 9.178 5.145 1.679 1.00 0.00 C ATOM 448 O LYS A 41 8.713 4.265 0.958 1.00 0.00 O ATOM 449 CB LYS A 41 10.935 4.193 3.188 1.00 0.00 C ATOM 450 CG LYS A 41 11.551 4.290 4.585 1.00 0.00 C ATOM 451 CD LYS A 41 12.898 3.558 4.603 1.00 0.00 C ATOM 452 CE LYS A 41 13.644 3.759 5.926 1.00 0.00 C ATOM 453 NZ LYS A 41 14.103 5.149 6.102 1.00 0.00 N ATOM 0 H LYS A 41 8.946 3.161 4.183 1.00 0.00 H new ATOM 0 HA LYS A 41 9.590 5.804 3.662 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.849 3.145 2.901 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.597 4.668 2.465 1.00 0.00 H new ATOM 0 HG2 LYS A 41 11.690 5.335 4.861 1.00 0.00 H new ATOM 0 HG3 LYS A 41 10.878 3.852 5.322 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.734 2.493 4.438 1.00 0.00 H new ATOM 0 HD3 LYS A 41 13.516 3.917 3.780 1.00 0.00 H new ATOM 0 HE2 LYS A 41 12.990 3.487 6.755 1.00 0.00 H new ATOM 0 HE3 LYS A 41 14.502 3.088 5.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 14.730 5.205 6.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 14.622 5.453 5.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 13.282 5.770 6.246 1.00 0.00 H new ATOM 467 N GLU A 42 9.389 6.400 1.270 1.00 0.00 N ATOM 468 CA GLU A 42 9.046 6.902 -0.046 1.00 0.00 C ATOM 469 C GLU A 42 10.253 6.853 -0.985 1.00 0.00 C ATOM 470 O GLU A 42 11.285 6.268 -0.655 1.00 0.00 O ATOM 471 CB GLU A 42 8.394 8.290 0.100 1.00 0.00 C ATOM 472 CG GLU A 42 9.199 9.321 0.910 1.00 0.00 C ATOM 473 CD GLU A 42 10.636 9.490 0.433 1.00 0.00 C ATOM 474 OE1 GLU A 42 10.812 10.115 -0.635 1.00 0.00 O ATOM 475 OE2 GLU A 42 11.532 8.978 1.140 1.00 0.00 O ATOM 0 H GLU A 42 9.815 7.107 1.869 1.00 0.00 H new ATOM 0 HA GLU A 42 8.306 6.260 -0.524 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.217 8.695 -0.896 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.419 8.166 0.571 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.693 10.285 0.859 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.207 9.021 1.958 1.00 0.00 H new ATOM 482 N GLY A 43 10.090 7.408 -2.191 1.00 0.00 N ATOM 483 CA GLY A 43 11.083 7.362 -3.254 1.00 0.00 C ATOM 484 C GLY A 43 10.887 6.099 -4.091 1.00 0.00 C ATOM 485 O GLY A 43 10.962 6.144 -5.318 1.00 0.00 O ATOM 0 H GLY A 43 9.243 7.911 -2.455 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.994 8.246 -3.886 1.00 0.00 H new ATOM 0 HA3 GLY A 43 12.086 7.375 -2.828 1.00 0.00 H new ATOM 489 N HIS A 44 10.616 4.985 -3.404 1.00 0.00 N ATOM 490 CA HIS A 44 10.304 3.680 -3.962 1.00 0.00 C ATOM 491 C HIS A 44 8.907 3.263 -3.497 1.00 0.00 C ATOM 492 O HIS A 44 8.473 3.663 -2.415 1.00 0.00 O ATOM 493 CB HIS A 44 11.362 2.676 -3.478 1.00 0.00 C ATOM 494 CG HIS A 44 11.336 2.455 -1.984 1.00 0.00 C ATOM 495 ND1 HIS A 44 12.192 3.094 -1.098 1.00 0.00 N ATOM 496 CD2 HIS A 44 10.542 1.656 -1.200 1.00 0.00 C ATOM 497 CE1 HIS A 44 11.882 2.662 0.138 1.00 0.00 C ATOM 498 NE2 HIS A 44 10.851 1.814 0.147 1.00 0.00 N ATOM 0 H HIS A 44 10.610 4.977 -2.384 1.00 0.00 H new ATOM 0 HA HIS A 44 10.315 3.710 -5.052 1.00 0.00 H new ATOM 0 HB2 HIS A 44 11.206 1.722 -3.982 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.350 3.032 -3.769 1.00 0.00 H new ATOM 0 HD2 HIS A 44 9.779 0.993 -1.579 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.411 2.969 1.028 1.00 0.00 H new ATOM 0 HE2 HIS A 44 10.397 1.383 0.952 1.00 0.00 H new ATOM 506 N GLN A 45 8.210 2.455 -4.304 1.00 0.00 N ATOM 507 CA GLN A 45 6.919 1.884 -3.942 1.00 0.00 C ATOM 508 C GLN A 45 7.128 0.486 -3.364 1.00 0.00 C ATOM 509 O GLN A 45 8.245 -0.016 -3.332 1.00 0.00 O ATOM 510 CB GLN A 45 5.983 1.856 -5.160 1.00 0.00 C ATOM 511 CG GLN A 45 5.697 3.228 -5.794 1.00 0.00 C ATOM 512 CD GLN A 45 4.879 4.177 -4.913 1.00 0.00 C ATOM 513 OE1 GLN A 45 4.823 4.035 -3.695 1.00 0.00 O ATOM 514 NE2 GLN A 45 4.227 5.165 -5.526 1.00 0.00 N ATOM 0 H GLN A 45 8.533 2.180 -5.232 1.00 0.00 H new ATOM 0 HA GLN A 45 6.445 2.505 -3.182 1.00 0.00 H new ATOM 0 HB2 GLN A 45 6.419 1.206 -5.919 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.036 1.407 -4.861 1.00 0.00 H new ATOM 0 HG2 GLN A 45 6.646 3.706 -6.038 1.00 0.00 H new ATOM 0 HG3 GLN A 45 5.166 3.076 -6.734 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.288 5.264 -6.539 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.668 5.822 -4.982 1.00 0.00 H new ATOM 523 N MET A 46 6.057 -0.143 -2.875 1.00 0.00 N ATOM 524 CA MET A 46 6.113 -1.430 -2.197 1.00 0.00 C ATOM 525 C MET A 46 6.626 -2.543 -3.104 1.00 0.00 C ATOM 526 O MET A 46 7.465 -3.336 -2.680 1.00 0.00 O ATOM 527 CB MET A 46 4.768 -1.689 -1.511 1.00 0.00 C ATOM 528 CG MET A 46 4.669 -3.063 -0.846 1.00 0.00 C ATOM 529 SD MET A 46 4.296 -4.473 -1.929 1.00 0.00 S ATOM 530 CE MET A 46 2.690 -3.969 -2.600 1.00 0.00 C ATOM 0 H MET A 46 5.113 0.238 -2.943 1.00 0.00 H new ATOM 0 HA MET A 46 6.862 -1.411 -1.405 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.600 -0.918 -0.759 1.00 0.00 H new ATOM 0 HB3 MET A 46 3.971 -1.594 -2.248 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.613 -3.264 -0.340 1.00 0.00 H new ATOM 0 HG3 MET A 46 3.899 -3.013 -0.076 1.00 0.00 H new ATOM 0 HE1 MET A 46 2.151 -4.848 -2.954 1.00 0.00 H new ATOM 0 HE2 MET A 46 2.108 -3.476 -1.821 1.00 0.00 H new ATOM 0 HE3 MET A 46 2.843 -3.279 -3.430 1.00 0.00 H new ATOM 540 N LYS A 47 6.151 -2.579 -4.348 1.00 0.00 N ATOM 541 CA LYS A 47 6.644 -3.513 -5.352 1.00 0.00 C ATOM 542 C LYS A 47 8.155 -3.332 -5.566 1.00 0.00 C ATOM 543 O LYS A 47 8.895 -4.312 -5.614 1.00 0.00 O ATOM 544 CB LYS A 47 5.892 -3.317 -6.672 1.00 0.00 C ATOM 545 CG LYS A 47 4.402 -3.657 -6.542 1.00 0.00 C ATOM 546 CD LYS A 47 3.751 -3.732 -7.930 1.00 0.00 C ATOM 547 CE LYS A 47 2.287 -4.180 -7.854 1.00 0.00 C ATOM 548 NZ LYS A 47 1.411 -3.128 -7.312 1.00 0.00 N ATOM 0 H LYS A 47 5.414 -1.960 -4.686 1.00 0.00 H new ATOM 0 HA LYS A 47 6.468 -4.528 -4.995 1.00 0.00 H new ATOM 0 HB2 LYS A 47 6.000 -2.283 -7.001 1.00 0.00 H new ATOM 0 HB3 LYS A 47 6.341 -3.945 -7.441 1.00 0.00 H new ATOM 0 HG2 LYS A 47 4.283 -4.609 -6.025 1.00 0.00 H new ATOM 0 HG3 LYS A 47 3.901 -2.901 -5.938 1.00 0.00 H new ATOM 0 HD2 LYS A 47 3.807 -2.755 -8.410 1.00 0.00 H new ATOM 0 HD3 LYS A 47 4.311 -4.427 -8.556 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.942 -4.460 -8.849 1.00 0.00 H new ATOM 0 HE3 LYS A 47 2.213 -5.070 -7.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.431 -3.475 -7.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 1.722 -2.878 -6.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.460 -2.287 -7.922 1.00 0.00 H new ATOM 562 N ASP A 48 8.600 -2.077 -5.692 1.00 0.00 N ATOM 563 CA ASP A 48 9.983 -1.699 -5.967 1.00 0.00 C ATOM 564 C ASP A 48 10.926 -2.048 -4.814 1.00 0.00 C ATOM 565 O ASP A 48 12.039 -2.525 -5.032 1.00 0.00 O ATOM 566 CB ASP A 48 10.060 -0.177 -6.154 1.00 0.00 C ATOM 567 CG ASP A 48 9.115 0.394 -7.203 1.00 0.00 C ATOM 568 OD1 ASP A 48 8.767 -0.349 -8.146 1.00 0.00 O ATOM 569 OD2 ASP A 48 8.755 1.579 -7.033 1.00 0.00 O ATOM 0 H ASP A 48 7.982 -1.271 -5.601 1.00 0.00 H new ATOM 0 HA ASP A 48 10.288 -2.247 -6.858 1.00 0.00 H new ATOM 0 HB2 ASP A 48 9.849 0.302 -5.198 1.00 0.00 H new ATOM 0 HB3 ASP A 48 11.082 0.089 -6.425 1.00 0.00 H new ATOM 574 N CYS A 49 10.459 -1.739 -3.601 1.00 0.00 N ATOM 575 CA CYS A 49 11.117 -1.816 -2.309 1.00 0.00 C ATOM 576 C CYS A 49 12.185 -2.899 -2.161 1.00 0.00 C ATOM 577 O CYS A 49 11.994 -4.041 -2.573 1.00 0.00 O ATOM 578 CB CYS A 49 10.061 -1.965 -1.210 1.00 0.00 C ATOM 579 SG CYS A 49 10.612 -1.355 0.376 1.00 0.00 S ATOM 0 H CYS A 49 9.506 -1.392 -3.498 1.00 0.00 H new ATOM 0 HA CYS A 49 11.669 -0.881 -2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.159 -1.429 -1.506 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.790 -3.016 -1.114 1.00 0.00 H new ATOM 0 HG CYS A 49 11.696 -0.655 0.219 1.00 0.00 H new ATOM 584 N THR A 50 13.298 -2.518 -1.530 1.00 0.00 N ATOM 585 CA THR A 50 14.408 -3.391 -1.168 1.00 0.00 C ATOM 586 C THR A 50 14.390 -3.637 0.345 1.00 0.00 C ATOM 587 O THR A 50 14.879 -4.666 0.809 1.00 0.00 O ATOM 588 CB THR A 50 15.728 -2.743 -1.607 1.00 0.00 C ATOM 589 OG1 THR A 50 15.844 -1.452 -1.046 1.00 0.00 O ATOM 590 CG2 THR A 50 15.814 -2.641 -3.133 1.00 0.00 C ATOM 0 H THR A 50 13.453 -1.550 -1.247 1.00 0.00 H new ATOM 0 HA THR A 50 14.311 -4.352 -1.673 1.00 0.00 H new ATOM 0 HB THR A 50 16.544 -3.374 -1.253 1.00 0.00 H new ATOM 0 HG1 THR A 50 16.690 -1.047 -1.330 1.00 0.00 H new ATOM 0 HG21 THR A 50 16.760 -2.178 -3.414 1.00 0.00 H new ATOM 0 HG22 THR A 50 15.755 -3.639 -3.568 1.00 0.00 H new ATOM 0 HG23 THR A 50 14.988 -2.034 -3.504 1.00 0.00 H new ATOM 598 N GLU A 51 13.825 -2.688 1.103 1.00 0.00 N ATOM 599 CA GLU A 51 13.760 -2.659 2.549 1.00 0.00 C ATOM 600 C GLU A 51 12.929 -3.830 3.067 1.00 0.00 C ATOM 601 O GLU A 51 13.460 -4.821 3.561 1.00 0.00 O ATOM 602 CB GLU A 51 13.133 -1.322 2.977 1.00 0.00 C ATOM 603 CG GLU A 51 14.011 -0.096 2.700 1.00 0.00 C ATOM 604 CD GLU A 51 13.991 0.481 1.282 1.00 0.00 C ATOM 605 OE1 GLU A 51 13.327 -0.103 0.399 1.00 0.00 O ATOM 606 OE2 GLU A 51 14.654 1.526 1.108 1.00 0.00 O ATOM 0 H GLU A 51 13.376 -1.873 0.685 1.00 0.00 H new ATOM 0 HA GLU A 51 14.761 -2.750 2.970 1.00 0.00 H new ATOM 0 HB2 GLU A 51 12.182 -1.198 2.459 1.00 0.00 H new ATOM 0 HB3 GLU A 51 12.912 -1.363 4.044 1.00 0.00 H new ATOM 0 HG2 GLU A 51 13.713 0.694 3.389 1.00 0.00 H new ATOM 0 HG3 GLU A 51 15.041 -0.358 2.942 1.00 0.00 H new