USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 326 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 6 LYS NZ :NH3+ -129:sc= -0.205 (180deg=-0.573) USER MOD Set 1.2: A 44 TYR OH : rot 80:sc= 0.0444 USER MOD Set 2.1: A 36 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 2.3: A 41 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 18 LYS NZ :NH3+ -149:sc= 1.27 (180deg=-0.0376) USER MOD Set 3.2: A 22 HIS : no HE2:sc= -0.803! K(o=0.47!,f=-4.2) USER MOD Set 4.1: A 21 ASN : amide:sc= -0.568 K(o=-0.86,f=-2.9) USER MOD Set 4.2: A 25 MET CE :methyl -170:sc= -0.29 (180deg=-0.584) USER MOD Set 5.1: A 3 HIS : no HD1:sc= -0.461 K(o=-0.88,f=0.22) USER MOD Set 5.2: A 32 TYR OH : rot 30:sc= -0.42 USER MOD Single : A 1 ALA N :NH3+ 145:sc= 0.0289 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 162:sc= 1.26 (180deg=0.649) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot -133:sc= 0.665 USER MOD Single : A 9 LYS NZ :NH3+ 142:sc= -1.33 (180deg=-3.14!) USER MOD Single : A 10 SER OG : rot 43:sc= 0.375 USER MOD Single : A 12 ASN : amide:sc=-0.00143 K(o=-0.0014,f=-0.73) USER MOD Single : A 14 LYS NZ :NH3+ 160:sc= -0.0754 (180deg=-0.532) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.0091) USER MOD Single : A 19 LYS NZ :NH3+ 173:sc= -0.0108 (180deg=-0.0684) USER MOD Single : A 27 LYS NZ :NH3+ 171:sc= 1.26 (180deg=1.09) USER MOD Single : A 31 LYS NZ :NH3+ -179:sc= 1.25 (180deg=1.25) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -10.746 -12.875 8.049 1.00 0.00 N ATOM 2 CA ALA A 1 -10.390 -11.541 7.622 1.00 0.00 C ATOM 3 C ALA A 1 -9.848 -11.608 6.224 1.00 0.00 C ATOM 4 O ALA A 1 -9.039 -12.476 5.909 1.00 0.00 O ATOM 5 CB ALA A 1 -9.382 -10.919 8.568 1.00 0.00 C ATOM 0 H1 ALA A 1 -10.552 -12.978 9.066 1.00 0.00 H new ATOM 0 H2 ALA A 1 -11.758 -13.038 7.872 1.00 0.00 H new ATOM 0 H3 ALA A 1 -10.185 -13.571 7.517 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.277 -10.907 7.636 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.131 -9.916 8.224 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -9.809 -10.863 9.569 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -8.480 -11.530 8.592 1.00 0.00 H new ATOM 11 N LYS A 2 -10.303 -10.715 5.396 1.00 0.00 N ATOM 12 CA LYS A 2 -9.935 -10.685 4.012 1.00 0.00 C ATOM 13 C LYS A 2 -9.074 -9.472 3.698 1.00 0.00 C ATOM 14 O LYS A 2 -9.553 -8.332 3.659 1.00 0.00 O ATOM 15 CB LYS A 2 -11.189 -10.773 3.134 1.00 0.00 C ATOM 16 CG LYS A 2 -12.320 -9.819 3.534 1.00 0.00 C ATOM 17 CD LYS A 2 -13.590 -10.109 2.758 1.00 0.00 C ATOM 18 CE LYS A 2 -13.415 -9.851 1.280 1.00 0.00 C ATOM 19 NZ LYS A 2 -14.588 -10.274 0.506 1.00 0.00 N ATOM 0 H LYS A 2 -10.951 -9.975 5.668 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.320 -11.556 3.786 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.908 -10.568 2.101 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.566 -11.795 3.165 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.516 -9.912 4.602 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -12.010 -8.789 3.355 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.882 -11.148 2.914 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.400 -9.489 3.142 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.236 -8.788 1.116 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.533 -10.382 0.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -14.570 -9.818 -0.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.572 -11.307 0.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.455 -9.997 1.010 1.00 0.00 H new ATOM 33 N HIS A 3 -7.806 -9.720 3.541 1.00 0.00 N ATOM 34 CA HIS A 3 -6.832 -8.693 3.260 1.00 0.00 C ATOM 35 C HIS A 3 -6.363 -8.886 1.840 1.00 0.00 C ATOM 36 O HIS A 3 -5.642 -9.845 1.549 1.00 0.00 O ATOM 37 CB HIS A 3 -5.621 -8.814 4.207 1.00 0.00 C ATOM 38 CG HIS A 3 -5.969 -8.893 5.665 1.00 0.00 C ATOM 39 ND1 HIS A 3 -5.811 -10.033 6.423 1.00 0.00 N ATOM 40 CD2 HIS A 3 -6.461 -7.951 6.504 1.00 0.00 C ATOM 41 CE1 HIS A 3 -6.202 -9.763 7.665 1.00 0.00 C ATOM 42 NE2 HIS A 3 -6.612 -8.503 7.775 1.00 0.00 N ATOM 0 H HIS A 3 -7.408 -10.657 3.605 1.00 0.00 H new ATOM 0 HA HIS A 3 -7.283 -7.711 3.402 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -5.052 -9.703 3.935 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -4.967 -7.956 4.050 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -6.699 -6.933 6.232 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -6.188 -10.474 8.478 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -6.963 -8.038 8.613 1.00 0.00 H new ATOM 50 N CYS A 4 -6.802 -8.043 0.953 1.00 0.00 N ATOM 51 CA CYS A 4 -6.438 -8.174 -0.444 1.00 0.00 C ATOM 52 C CYS A 4 -5.212 -7.327 -0.736 1.00 0.00 C ATOM 53 O CYS A 4 -5.315 -6.115 -0.938 1.00 0.00 O ATOM 54 CB CYS A 4 -7.610 -7.767 -1.338 1.00 0.00 C ATOM 55 SG CYS A 4 -9.170 -8.652 -0.972 1.00 0.00 S ATOM 0 H CYS A 4 -7.413 -7.254 1.163 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.199 -9.216 -0.657 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.779 -6.695 -1.232 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.339 -7.946 -2.378 1.00 0.00 H new ATOM 60 N GLY A 5 -4.059 -7.953 -0.708 1.00 0.00 N ATOM 61 CA GLY A 5 -2.824 -7.237 -0.887 1.00 0.00 C ATOM 62 C GLY A 5 -2.413 -7.104 -2.331 1.00 0.00 C ATOM 63 O GLY A 5 -2.346 -8.092 -3.062 1.00 0.00 O ATOM 0 H GLY A 5 -3.953 -8.957 -0.563 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.923 -6.242 -0.452 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.033 -7.748 -0.338 1.00 0.00 H new ATOM 67 N LYS A 6 -2.167 -5.887 -2.735 1.00 0.00 N ATOM 68 CA LYS A 6 -1.672 -5.544 -4.060 1.00 0.00 C ATOM 69 C LYS A 6 -0.272 -6.100 -4.234 1.00 0.00 C ATOM 70 O LYS A 6 0.504 -6.142 -3.277 1.00 0.00 O ATOM 71 CB LYS A 6 -1.617 -4.004 -4.169 1.00 0.00 C ATOM 72 CG LYS A 6 -1.000 -3.395 -5.441 1.00 0.00 C ATOM 73 CD LYS A 6 -1.801 -3.674 -6.703 1.00 0.00 C ATOM 74 CE LYS A 6 -1.196 -2.952 -7.910 1.00 0.00 C ATOM 75 NZ LYS A 6 -1.216 -1.470 -7.755 1.00 0.00 N ATOM 0 H LYS A 6 -2.307 -5.072 -2.137 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.326 -5.961 -4.826 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.635 -3.625 -4.076 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.058 -3.628 -3.312 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.909 -2.317 -5.310 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.009 -3.787 -5.568 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.826 -4.747 -6.892 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.833 -3.351 -6.562 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.168 -3.286 -8.052 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.747 -3.228 -8.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.640 -1.038 -8.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.778 -1.216 -6.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.244 -1.120 -7.638 1.00 0.00 H new ATOM 89 N HIS A 7 0.027 -6.557 -5.418 1.00 0.00 N ATOM 90 CA HIS A 7 1.362 -6.966 -5.742 1.00 0.00 C ATOM 91 C HIS A 7 2.201 -5.710 -5.875 1.00 0.00 C ATOM 92 O HIS A 7 1.979 -4.886 -6.784 1.00 0.00 O ATOM 93 CB HIS A 7 1.382 -7.785 -7.044 1.00 0.00 C ATOM 94 CG HIS A 7 2.759 -8.174 -7.512 1.00 0.00 C ATOM 95 ND1 HIS A 7 3.225 -7.953 -8.788 1.00 0.00 N ATOM 96 CD2 HIS A 7 3.767 -8.787 -6.850 1.00 0.00 C ATOM 97 CE1 HIS A 7 4.466 -8.418 -8.869 1.00 0.00 C ATOM 98 NE2 HIS A 7 4.849 -8.941 -7.715 1.00 0.00 N ATOM 0 H HIS A 7 -0.644 -6.655 -6.180 1.00 0.00 H new ATOM 0 HA HIS A 7 1.766 -7.608 -4.959 1.00 0.00 H new ATOM 0 HB2 HIS A 7 0.792 -8.690 -6.899 1.00 0.00 H new ATOM 0 HB3 HIS A 7 0.894 -7.208 -7.830 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.738 -9.105 -5.818 1.00 0.00 H new ATOM 0 HE1 HIS A 7 5.080 -8.375 -9.757 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.750 -9.369 -7.502 1.00 0.00 H new ATOM 106 N SER A 8 3.106 -5.531 -4.961 1.00 0.00 N ATOM 107 CA SER A 8 3.920 -4.368 -4.934 1.00 0.00 C ATOM 108 C SER A 8 4.996 -4.377 -6.004 1.00 0.00 C ATOM 109 O SER A 8 6.121 -4.831 -5.786 1.00 0.00 O ATOM 110 CB SER A 8 4.499 -4.156 -3.551 1.00 0.00 C ATOM 111 OG SER A 8 3.453 -4.090 -2.612 1.00 0.00 O ATOM 0 H SER A 8 3.297 -6.196 -4.211 1.00 0.00 H new ATOM 0 HA SER A 8 3.278 -3.519 -5.168 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.177 -4.971 -3.300 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.083 -3.236 -3.526 1.00 0.00 H new ATOM 0 HG SER A 8 3.590 -3.319 -2.023 1.00 0.00 H new ATOM 117 N LYS A 9 4.598 -3.965 -7.181 1.00 0.00 N ATOM 118 CA LYS A 9 5.513 -3.733 -8.268 1.00 0.00 C ATOM 119 C LYS A 9 5.573 -2.235 -8.520 1.00 0.00 C ATOM 120 O LYS A 9 6.129 -1.754 -9.507 1.00 0.00 O ATOM 121 CB LYS A 9 5.102 -4.501 -9.532 1.00 0.00 C ATOM 122 CG LYS A 9 3.730 -4.160 -10.089 1.00 0.00 C ATOM 123 CD LYS A 9 3.415 -4.929 -11.387 1.00 0.00 C ATOM 124 CE LYS A 9 4.178 -4.421 -12.639 1.00 0.00 C ATOM 125 NZ LYS A 9 5.648 -4.665 -12.617 1.00 0.00 N ATOM 0 H LYS A 9 3.622 -3.780 -7.413 1.00 0.00 H new ATOM 0 HA LYS A 9 6.502 -4.104 -8.000 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.846 -4.315 -10.307 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.131 -5.568 -9.313 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.970 -4.388 -9.341 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.675 -3.089 -10.282 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.651 -5.982 -11.236 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.344 -4.867 -11.580 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.758 -4.901 -13.523 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.003 -3.350 -12.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.972 -4.919 -13.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.138 -3.803 -12.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.861 -5.443 -11.961 1.00 0.00 H new ATOM 139 N SER A 10 4.955 -1.513 -7.623 1.00 0.00 N ATOM 140 CA SER A 10 4.984 -0.101 -7.614 1.00 0.00 C ATOM 141 C SER A 10 6.195 0.319 -6.804 1.00 0.00 C ATOM 142 O SER A 10 6.208 0.182 -5.561 1.00 0.00 O ATOM 143 CB SER A 10 3.682 0.401 -6.997 1.00 0.00 C ATOM 144 OG SER A 10 3.395 -0.317 -5.792 1.00 0.00 O ATOM 0 H SER A 10 4.406 -1.916 -6.864 1.00 0.00 H new ATOM 0 HA SER A 10 5.065 0.322 -8.615 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.760 1.467 -6.784 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.864 0.277 -7.706 1.00 0.00 H new ATOM 0 HG SER A 10 4.217 -0.420 -5.269 1.00 0.00 H new ATOM 150 N TRP A 11 7.227 0.743 -7.483 1.00 0.00 N ATOM 151 CA TRP A 11 8.447 1.080 -6.828 1.00 0.00 C ATOM 152 C TRP A 11 8.333 2.437 -6.164 1.00 0.00 C ATOM 153 O TRP A 11 7.733 3.371 -6.707 1.00 0.00 O ATOM 154 CB TRP A 11 9.638 1.027 -7.799 1.00 0.00 C ATOM 155 CG TRP A 11 10.961 1.139 -7.105 1.00 0.00 C ATOM 156 CD1 TRP A 11 11.649 0.127 -6.507 1.00 0.00 C ATOM 157 CD2 TRP A 11 11.744 2.323 -6.921 1.00 0.00 C ATOM 158 NE1 TRP A 11 12.812 0.609 -5.951 1.00 0.00 N ATOM 159 CE2 TRP A 11 12.893 1.955 -6.197 1.00 0.00 C ATOM 160 CE3 TRP A 11 11.584 3.657 -7.298 1.00 0.00 C ATOM 161 CZ2 TRP A 11 13.872 2.873 -5.846 1.00 0.00 C ATOM 162 CZ3 TRP A 11 12.557 4.565 -6.948 1.00 0.00 C ATOM 163 CH2 TRP A 11 13.686 4.170 -6.231 1.00 0.00 C ATOM 0 H TRP A 11 7.239 0.861 -8.496 1.00 0.00 H new ATOM 0 HA TRP A 11 8.633 0.337 -6.052 1.00 0.00 H new ATOM 0 HB2 TRP A 11 9.604 0.091 -8.357 1.00 0.00 H new ATOM 0 HB3 TRP A 11 9.545 1.835 -8.525 1.00 0.00 H new ATOM 0 HD1 TRP A 11 11.328 -0.904 -6.474 1.00 0.00 H new ATOM 0 HE1 TRP A 11 13.500 0.056 -5.440 1.00 0.00 H new ATOM 0 HE3 TRP A 11 10.713 3.971 -7.854 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 14.748 2.573 -5.290 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 12.444 5.601 -7.233 1.00 0.00 H new ATOM 0 HH2 TRP A 11 14.432 4.908 -5.974 1.00 0.00 H new ATOM 174 N ASN A 12 8.866 2.520 -4.993 1.00 0.00 N ATOM 175 CA ASN A 12 8.891 3.719 -4.204 1.00 0.00 C ATOM 176 C ASN A 12 10.242 3.739 -3.527 1.00 0.00 C ATOM 177 O ASN A 12 10.805 2.663 -3.295 1.00 0.00 O ATOM 178 CB ASN A 12 7.756 3.675 -3.172 1.00 0.00 C ATOM 179 CG ASN A 12 7.687 4.895 -2.272 1.00 0.00 C ATOM 180 OD1 ASN A 12 8.033 6.004 -2.673 1.00 0.00 O ATOM 181 ND2 ASN A 12 7.259 4.694 -1.053 1.00 0.00 N ATOM 0 H ASN A 12 9.316 1.727 -4.535 1.00 0.00 H new ATOM 0 HA ASN A 12 8.747 4.616 -4.806 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.806 3.570 -3.697 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.877 2.786 -2.552 1.00 0.00 H new ATOM 0 HD21 ASN A 12 7.203 5.473 -0.397 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.981 3.758 -0.758 1.00 0.00 H new ATOM 188 N GLY A 13 10.766 4.910 -3.238 1.00 0.00 N ATOM 189 CA GLY A 13 12.097 5.021 -2.674 1.00 0.00 C ATOM 190 C GLY A 13 12.218 4.412 -1.301 1.00 0.00 C ATOM 191 O GLY A 13 12.795 3.332 -1.137 1.00 0.00 O ATOM 0 H GLY A 13 10.291 5.801 -3.384 1.00 0.00 H new ATOM 0 HA2 GLY A 13 12.808 4.536 -3.342 1.00 0.00 H new ATOM 0 HA3 GLY A 13 12.375 6.074 -2.622 1.00 0.00 H new ATOM 195 N LYS A 14 11.678 5.079 -0.322 1.00 0.00 N ATOM 196 CA LYS A 14 11.739 4.602 1.029 1.00 0.00 C ATOM 197 C LYS A 14 10.337 4.251 1.466 1.00 0.00 C ATOM 198 O LYS A 14 9.388 4.968 1.144 1.00 0.00 O ATOM 199 CB LYS A 14 12.296 5.681 1.948 1.00 0.00 C ATOM 200 CG LYS A 14 12.613 5.196 3.356 1.00 0.00 C ATOM 201 CD LYS A 14 13.891 4.377 3.410 1.00 0.00 C ATOM 202 CE LYS A 14 15.126 5.257 3.236 1.00 0.00 C ATOM 203 NZ LYS A 14 15.246 6.266 4.321 1.00 0.00 N ATOM 0 H LYS A 14 11.185 5.965 -0.437 1.00 0.00 H new ATOM 0 HA LYS A 14 12.391 3.730 1.082 1.00 0.00 H new ATOM 0 HB2 LYS A 14 13.203 6.089 1.503 1.00 0.00 H new ATOM 0 HB3 LYS A 14 11.576 6.497 2.010 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.706 6.054 4.021 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.783 4.594 3.726 1.00 0.00 H new ATOM 0 HD2 LYS A 14 13.948 3.852 4.364 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.871 3.617 2.629 1.00 0.00 H new ATOM 0 HE2 LYS A 14 16.018 4.631 3.222 1.00 0.00 H new ATOM 0 HE3 LYS A 14 15.077 5.764 2.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 16.228 6.606 4.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 14.613 7.067 4.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.982 5.833 5.229 1.00 0.00 H new ATOM 217 N CYS A 15 10.197 3.162 2.158 1.00 0.00 N ATOM 218 CA CYS A 15 8.906 2.738 2.624 1.00 0.00 C ATOM 219 C CYS A 15 8.605 3.309 4.008 1.00 0.00 C ATOM 220 O CYS A 15 9.430 3.218 4.927 1.00 0.00 O ATOM 221 CB CYS A 15 8.836 1.216 2.670 1.00 0.00 C ATOM 222 SG CYS A 15 7.203 0.557 3.113 1.00 0.00 S ATOM 0 H CYS A 15 10.966 2.544 2.416 1.00 0.00 H new ATOM 0 HA CYS A 15 8.158 3.114 1.926 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.122 0.821 1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.569 0.852 3.389 1.00 0.00 H new ATOM 227 N PHE A 16 7.446 3.917 4.134 1.00 0.00 N ATOM 228 CA PHE A 16 6.934 4.414 5.396 1.00 0.00 C ATOM 229 C PHE A 16 5.474 4.046 5.457 1.00 0.00 C ATOM 230 O PHE A 16 4.757 4.315 4.500 1.00 0.00 O ATOM 231 CB PHE A 16 7.072 5.941 5.512 1.00 0.00 C ATOM 232 CG PHE A 16 8.482 6.454 5.547 1.00 0.00 C ATOM 233 CD1 PHE A 16 9.052 7.039 4.429 1.00 0.00 C ATOM 234 CD2 PHE A 16 9.236 6.356 6.704 1.00 0.00 C ATOM 235 CE1 PHE A 16 10.344 7.516 4.467 1.00 0.00 C ATOM 236 CE2 PHE A 16 10.528 6.828 6.747 1.00 0.00 C ATOM 237 CZ PHE A 16 11.083 7.409 5.629 1.00 0.00 C ATOM 0 H PHE A 16 6.819 4.084 3.347 1.00 0.00 H new ATOM 0 HA PHE A 16 7.504 3.974 6.214 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.556 6.402 4.670 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.561 6.268 6.417 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.478 7.122 3.518 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.805 5.903 7.584 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.778 7.973 3.590 1.00 0.00 H new ATOM 0 HE2 PHE A 16 11.105 6.743 7.656 1.00 0.00 H new ATOM 0 HZ PHE A 16 12.096 7.781 5.661 1.00 0.00 H new ATOM 247 N HIS A 17 5.045 3.426 6.549 1.00 0.00 N ATOM 248 CA HIS A 17 3.658 2.959 6.728 1.00 0.00 C ATOM 249 C HIS A 17 2.631 4.054 6.430 1.00 0.00 C ATOM 250 O HIS A 17 1.761 3.866 5.583 1.00 0.00 O ATOM 251 CB HIS A 17 3.453 2.385 8.154 1.00 0.00 C ATOM 252 CG HIS A 17 2.044 1.912 8.462 1.00 0.00 C ATOM 253 ND1 HIS A 17 1.576 0.647 8.191 1.00 0.00 N ATOM 254 CD2 HIS A 17 1.005 2.577 9.035 1.00 0.00 C ATOM 255 CE1 HIS A 17 0.297 0.577 8.589 1.00 0.00 C ATOM 256 NE2 HIS A 17 -0.096 1.725 9.113 1.00 0.00 N ATOM 0 H HIS A 17 5.648 3.227 7.347 1.00 0.00 H new ATOM 0 HA HIS A 17 3.493 2.163 6.002 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.139 1.549 8.294 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.730 3.150 8.880 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.029 3.602 9.375 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -0.327 -0.299 8.494 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -1.016 1.943 9.496 1.00 0.00 H new ATOM 264 N LYS A 18 2.770 5.197 7.084 1.00 0.00 N ATOM 265 CA LYS A 18 1.812 6.290 6.942 1.00 0.00 C ATOM 266 C LYS A 18 1.751 6.782 5.495 1.00 0.00 C ATOM 267 O LYS A 18 0.676 6.919 4.920 1.00 0.00 O ATOM 268 CB LYS A 18 2.177 7.444 7.884 1.00 0.00 C ATOM 269 CG LYS A 18 1.159 8.576 7.922 1.00 0.00 C ATOM 270 CD LYS A 18 1.593 9.670 8.885 1.00 0.00 C ATOM 271 CE LYS A 18 0.526 10.743 9.043 1.00 0.00 C ATOM 272 NZ LYS A 18 0.198 11.423 7.772 1.00 0.00 N ATOM 0 H LYS A 18 3.540 5.395 7.722 1.00 0.00 H new ATOM 0 HA LYS A 18 0.825 5.914 7.213 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.299 7.048 8.892 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.142 7.851 7.582 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.038 8.994 6.923 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.187 8.185 8.224 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.813 9.231 9.858 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.515 10.126 8.525 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.378 10.291 9.451 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.867 11.483 9.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.081 12.406 7.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.031 11.416 7.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.587 10.926 7.305 1.00 0.00 H new ATOM 286 N LYS A 19 2.902 6.991 4.902 1.00 0.00 N ATOM 287 CA LYS A 19 2.975 7.489 3.535 1.00 0.00 C ATOM 288 C LYS A 19 2.538 6.434 2.528 1.00 0.00 C ATOM 289 O LYS A 19 1.998 6.760 1.473 1.00 0.00 O ATOM 290 CB LYS A 19 4.367 8.018 3.229 1.00 0.00 C ATOM 291 CG LYS A 19 4.728 9.226 4.067 1.00 0.00 C ATOM 292 CD LYS A 19 6.118 9.723 3.759 1.00 0.00 C ATOM 293 CE LYS A 19 6.428 11.004 4.515 1.00 0.00 C ATOM 294 NZ LYS A 19 6.376 10.841 5.984 1.00 0.00 N ATOM 0 H LYS A 19 3.808 6.825 5.340 1.00 0.00 H new ATOM 0 HA LYS A 19 2.275 8.320 3.443 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.098 7.228 3.403 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.427 8.282 2.173 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.008 10.024 3.885 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.659 8.969 5.124 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.847 8.957 4.023 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.214 9.898 2.688 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.420 11.356 4.230 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.718 11.775 4.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.710 11.713 6.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.397 10.649 6.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.984 10.046 6.267 1.00 0.00 H new ATOM 308 N CYS A 20 2.761 5.183 2.862 1.00 0.00 N ATOM 309 CA CYS A 20 2.310 4.072 2.048 1.00 0.00 C ATOM 310 C CYS A 20 0.792 4.054 2.056 1.00 0.00 C ATOM 311 O CYS A 20 0.150 3.948 1.010 1.00 0.00 O ATOM 312 CB CYS A 20 2.858 2.749 2.604 1.00 0.00 C ATOM 313 SG CYS A 20 2.365 1.276 1.671 1.00 0.00 S ATOM 0 H CYS A 20 3.261 4.905 3.707 1.00 0.00 H new ATOM 0 HA CYS A 20 2.675 4.189 1.028 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.947 2.802 2.625 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.524 2.638 3.636 1.00 0.00 H new ATOM 318 N ASN A 21 0.232 4.237 3.250 1.00 0.00 N ATOM 319 CA ASN A 21 -1.200 4.258 3.465 1.00 0.00 C ATOM 320 C ASN A 21 -1.824 5.354 2.621 1.00 0.00 C ATOM 321 O ASN A 21 -2.752 5.106 1.846 1.00 0.00 O ATOM 322 CB ASN A 21 -1.490 4.516 4.947 1.00 0.00 C ATOM 323 CG ASN A 21 -2.940 4.321 5.309 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.338 3.230 5.678 1.00 0.00 O ATOM 325 ND2 ASN A 21 -3.733 5.352 5.222 1.00 0.00 N ATOM 0 H ASN A 21 0.774 4.376 4.103 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.626 3.297 3.177 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.878 3.848 5.552 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.193 5.535 5.197 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.719 5.259 5.467 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.368 6.252 4.909 1.00 0.00 H new ATOM 332 N HIS A 22 -1.279 6.560 2.763 1.00 0.00 N ATOM 333 CA HIS A 22 -1.728 7.729 2.001 1.00 0.00 C ATOM 334 C HIS A 22 -1.641 7.494 0.505 1.00 0.00 C ATOM 335 O HIS A 22 -2.630 7.684 -0.209 1.00 0.00 O ATOM 336 CB HIS A 22 -0.927 8.988 2.364 1.00 0.00 C ATOM 337 CG HIS A 22 -1.307 9.639 3.661 1.00 0.00 C ATOM 338 ND1 HIS A 22 -1.961 10.846 3.740 1.00 0.00 N ATOM 339 CD2 HIS A 22 -1.082 9.258 4.937 1.00 0.00 C ATOM 340 CE1 HIS A 22 -2.111 11.160 5.026 1.00 0.00 C ATOM 341 NE2 HIS A 22 -1.589 10.220 5.801 1.00 0.00 N ATOM 0 H HIS A 22 -0.514 6.757 3.408 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.772 7.885 2.272 1.00 0.00 H new ATOM 0 HB2 HIS A 22 0.130 8.727 2.404 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -1.045 9.717 1.562 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -2.278 11.406 2.948 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -0.585 8.348 5.238 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -2.592 12.057 5.387 1.00 0.00 H new ATOM 349 N TRP A 23 -0.468 7.058 0.039 1.00 0.00 N ATOM 350 CA TRP A 23 -0.249 6.826 -1.379 1.00 0.00 C ATOM 351 C TRP A 23 -1.225 5.811 -1.919 1.00 0.00 C ATOM 352 O TRP A 23 -1.952 6.109 -2.833 1.00 0.00 O ATOM 353 CB TRP A 23 1.193 6.388 -1.681 1.00 0.00 C ATOM 354 CG TRP A 23 1.447 6.182 -3.155 1.00 0.00 C ATOM 355 CD1 TRP A 23 1.443 4.997 -3.838 1.00 0.00 C ATOM 356 CD2 TRP A 23 1.725 7.200 -4.124 1.00 0.00 C ATOM 357 NE1 TRP A 23 1.692 5.220 -5.173 1.00 0.00 N ATOM 358 CE2 TRP A 23 1.869 6.565 -5.373 1.00 0.00 C ATOM 359 CE3 TRP A 23 1.862 8.587 -4.054 1.00 0.00 C ATOM 360 CZ2 TRP A 23 2.141 7.275 -6.541 1.00 0.00 C ATOM 361 CZ3 TRP A 23 2.136 9.288 -5.209 1.00 0.00 C ATOM 362 CH2 TRP A 23 2.270 8.632 -6.437 1.00 0.00 C ATOM 0 H TRP A 23 0.341 6.860 0.628 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.416 7.779 -1.881 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.883 7.140 -1.300 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.405 5.461 -1.148 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.270 4.028 -3.394 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.737 4.502 -5.896 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.755 9.102 -3.111 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.246 6.773 -7.491 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 2.249 10.361 -5.165 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.480 9.211 -7.324 1.00 0.00 H new ATOM 373 N CYS A 24 -1.264 4.638 -1.318 1.00 0.00 N ATOM 374 CA CYS A 24 -2.140 3.564 -1.762 1.00 0.00 C ATOM 375 C CYS A 24 -3.610 3.989 -1.803 1.00 0.00 C ATOM 376 O CYS A 24 -4.340 3.682 -2.778 1.00 0.00 O ATOM 377 CB CYS A 24 -1.948 2.329 -0.887 1.00 0.00 C ATOM 378 SG CYS A 24 -0.350 1.505 -1.123 1.00 0.00 S ATOM 0 H CYS A 24 -0.691 4.400 -0.509 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.860 3.316 -2.786 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.046 2.618 0.159 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.747 1.618 -1.098 1.00 0.00 H new ATOM 383 N MET A 25 -4.033 4.716 -0.779 1.00 0.00 N ATOM 384 CA MET A 25 -5.397 5.211 -0.679 1.00 0.00 C ATOM 385 C MET A 25 -5.711 6.143 -1.852 1.00 0.00 C ATOM 386 O MET A 25 -6.698 5.956 -2.557 1.00 0.00 O ATOM 387 CB MET A 25 -5.578 5.938 0.661 1.00 0.00 C ATOM 388 CG MET A 25 -6.966 6.494 0.906 1.00 0.00 C ATOM 389 SD MET A 25 -7.126 7.307 2.515 1.00 0.00 S ATOM 390 CE MET A 25 -6.852 5.927 3.629 1.00 0.00 C ATOM 0 H MET A 25 -3.439 4.979 0.007 1.00 0.00 H new ATOM 0 HA MET A 25 -6.092 4.372 -0.722 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.332 5.248 1.468 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.861 6.757 0.713 1.00 0.00 H new ATOM 0 HG2 MET A 25 -7.210 7.207 0.119 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.693 5.685 0.840 1.00 0.00 H new ATOM 0 HE1 MET A 25 -7.093 6.229 4.648 1.00 0.00 H new ATOM 0 HE2 MET A 25 -7.489 5.092 3.337 1.00 0.00 H new ATOM 0 HE3 MET A 25 -5.807 5.621 3.579 1.00 0.00 H new ATOM 400 N GLU A 26 -4.815 7.070 -2.091 1.00 0.00 N ATOM 401 CA GLU A 26 -4.964 8.080 -3.127 1.00 0.00 C ATOM 402 C GLU A 26 -4.808 7.459 -4.535 1.00 0.00 C ATOM 403 O GLU A 26 -5.521 7.820 -5.483 1.00 0.00 O ATOM 404 CB GLU A 26 -3.873 9.123 -2.912 1.00 0.00 C ATOM 405 CG GLU A 26 -3.932 10.311 -3.833 1.00 0.00 C ATOM 406 CD GLU A 26 -2.681 11.127 -3.751 1.00 0.00 C ATOM 407 OE1 GLU A 26 -2.510 11.894 -2.787 1.00 0.00 O ATOM 408 OE2 GLU A 26 -1.829 11.008 -4.653 1.00 0.00 O ATOM 0 H GLU A 26 -3.945 7.150 -1.565 1.00 0.00 H new ATOM 0 HA GLU A 26 -5.957 8.525 -3.065 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.930 9.478 -1.883 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.903 8.640 -3.030 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.080 9.972 -4.858 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.790 10.931 -3.575 1.00 0.00 H new ATOM 415 N LYS A 27 -3.875 6.545 -4.642 1.00 0.00 N ATOM 416 CA LYS A 27 -3.498 5.886 -5.882 1.00 0.00 C ATOM 417 C LYS A 27 -4.600 4.992 -6.451 1.00 0.00 C ATOM 418 O LYS A 27 -5.023 5.180 -7.591 1.00 0.00 O ATOM 419 CB LYS A 27 -2.195 5.078 -5.645 1.00 0.00 C ATOM 420 CG LYS A 27 -1.648 4.279 -6.823 1.00 0.00 C ATOM 421 CD LYS A 27 -1.339 5.146 -8.027 1.00 0.00 C ATOM 422 CE LYS A 27 -0.690 4.331 -9.140 1.00 0.00 C ATOM 423 NZ LYS A 27 -1.535 3.200 -9.594 1.00 0.00 N ATOM 0 H LYS A 27 -3.333 6.223 -3.840 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.332 6.659 -6.632 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.421 5.773 -5.319 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.371 4.387 -4.820 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.742 3.758 -6.514 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.373 3.516 -7.107 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.258 5.603 -8.395 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.675 5.959 -7.733 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.480 4.984 -9.987 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.268 3.945 -8.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.118 2.776 -10.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.589 2.483 -8.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.491 3.546 -9.811 1.00 0.00 H new ATOM 437 N GLU A 28 -5.074 4.037 -5.671 1.00 0.00 N ATOM 438 CA GLU A 28 -6.011 3.028 -6.204 1.00 0.00 C ATOM 439 C GLU A 28 -7.125 2.699 -5.239 1.00 0.00 C ATOM 440 O GLU A 28 -7.728 1.627 -5.321 1.00 0.00 O ATOM 441 CB GLU A 28 -5.226 1.768 -6.586 1.00 0.00 C ATOM 442 CG GLU A 28 -4.477 1.910 -7.898 1.00 0.00 C ATOM 443 CD GLU A 28 -3.448 0.850 -8.128 1.00 0.00 C ATOM 444 OE1 GLU A 28 -2.255 1.136 -7.954 1.00 0.00 O ATOM 445 OE2 GLU A 28 -3.800 -0.286 -8.509 1.00 0.00 O ATOM 0 H GLU A 28 -4.840 3.927 -4.684 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.492 3.447 -7.087 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.516 1.535 -5.792 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -5.914 0.926 -6.656 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.194 1.890 -8.718 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.991 2.885 -7.924 1.00 0.00 H new ATOM 452 N ASP A 29 -7.428 3.649 -4.370 1.00 0.00 N ATOM 453 CA ASP A 29 -8.455 3.502 -3.334 1.00 0.00 C ATOM 454 C ASP A 29 -8.166 2.273 -2.502 1.00 0.00 C ATOM 455 O ASP A 29 -8.900 1.278 -2.503 1.00 0.00 O ATOM 456 CB ASP A 29 -9.892 3.477 -3.904 1.00 0.00 C ATOM 457 CG ASP A 29 -10.976 3.561 -2.825 1.00 0.00 C ATOM 458 OD1 ASP A 29 -11.396 4.694 -2.468 1.00 0.00 O ATOM 459 OD2 ASP A 29 -11.461 2.521 -2.341 1.00 0.00 O ATOM 0 H ASP A 29 -6.966 4.558 -4.358 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.409 4.386 -2.697 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -10.014 4.309 -4.597 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -10.031 2.561 -4.478 1.00 0.00 H new ATOM 464 N ALA A 30 -7.020 2.284 -1.907 1.00 0.00 N ATOM 465 CA ALA A 30 -6.656 1.233 -1.031 1.00 0.00 C ATOM 466 C ALA A 30 -7.136 1.597 0.320 1.00 0.00 C ATOM 467 O ALA A 30 -7.202 2.779 0.661 1.00 0.00 O ATOM 468 CB ALA A 30 -5.171 0.996 -1.032 1.00 0.00 C ATOM 0 H ALA A 30 -6.319 3.017 -2.016 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.112 0.300 -1.361 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.932 0.182 -0.348 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.845 0.731 -2.038 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.658 1.902 -0.711 1.00 0.00 H new ATOM 474 N LYS A 31 -7.490 0.619 1.075 1.00 0.00 N ATOM 475 CA LYS A 31 -8.052 0.840 2.387 1.00 0.00 C ATOM 476 C LYS A 31 -6.978 1.351 3.302 1.00 0.00 C ATOM 477 O LYS A 31 -7.181 2.271 4.095 1.00 0.00 O ATOM 478 CB LYS A 31 -8.614 -0.465 2.946 1.00 0.00 C ATOM 479 CG LYS A 31 -9.642 -1.195 2.086 1.00 0.00 C ATOM 480 CD LYS A 31 -10.834 -0.329 1.720 1.00 0.00 C ATOM 481 CE LYS A 31 -10.616 0.414 0.379 1.00 0.00 C ATOM 482 NZ LYS A 31 -11.689 1.373 0.052 1.00 0.00 N ATOM 0 H LYS A 31 -7.404 -0.363 0.813 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.858 1.570 2.313 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.781 -1.143 3.129 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.070 -0.252 3.913 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -9.160 -1.545 1.173 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.992 -2.078 2.620 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.727 -0.950 1.650 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -11.013 0.397 2.513 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -9.665 0.945 0.418 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -10.538 -0.319 -0.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -11.487 1.821 -0.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.599 0.872 -0.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -11.739 2.104 0.790 1.00 0.00 H new ATOM 496 N TYR A 32 -5.834 0.763 3.154 1.00 0.00 N ATOM 497 CA TYR A 32 -4.695 1.066 3.932 1.00 0.00 C ATOM 498 C TYR A 32 -3.472 0.576 3.199 1.00 0.00 C ATOM 499 O TYR A 32 -3.591 -0.147 2.182 1.00 0.00 O ATOM 500 CB TYR A 32 -4.811 0.430 5.347 1.00 0.00 C ATOM 501 CG TYR A 32 -5.089 -1.063 5.365 1.00 0.00 C ATOM 502 CD1 TYR A 32 -4.071 -1.974 5.560 1.00 0.00 C ATOM 503 CD2 TYR A 32 -6.379 -1.549 5.179 1.00 0.00 C ATOM 504 CE1 TYR A 32 -4.323 -3.323 5.568 1.00 0.00 C ATOM 505 CE2 TYR A 32 -6.647 -2.888 5.183 1.00 0.00 C ATOM 506 CZ TYR A 32 -5.611 -3.781 5.378 1.00 0.00 C ATOM 507 OH TYR A 32 -5.855 -5.128 5.376 1.00 0.00 O ATOM 0 H TYR A 32 -5.671 0.033 2.460 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.616 2.143 4.077 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.884 0.617 5.889 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.607 0.938 5.892 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -3.061 -1.620 5.708 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -7.188 -0.850 5.028 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.516 -4.024 5.722 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -7.656 -3.244 5.036 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.207 -5.579 5.957 1.00 0.00 H new ATOM 517 N GLY A 33 -2.339 0.990 3.660 1.00 0.00 N ATOM 518 CA GLY A 33 -1.097 0.572 3.103 1.00 0.00 C ATOM 519 C GLY A 33 -0.225 0.069 4.204 1.00 0.00 C ATOM 520 O GLY A 33 -0.234 0.629 5.300 1.00 0.00 O ATOM 0 H GLY A 33 -2.249 1.636 4.444 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.259 -0.211 2.362 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.615 1.403 2.588 1.00 0.00 H new ATOM 524 N SER A 34 0.491 -0.973 3.953 1.00 0.00 N ATOM 525 CA SER A 34 1.320 -1.557 4.952 1.00 0.00 C ATOM 526 C SER A 34 2.702 -1.774 4.378 1.00 0.00 C ATOM 527 O SER A 34 2.849 -2.034 3.182 1.00 0.00 O ATOM 528 CB SER A 34 0.703 -2.885 5.427 1.00 0.00 C ATOM 529 OG SER A 34 1.439 -3.458 6.497 1.00 0.00 O ATOM 0 H SER A 34 0.519 -1.445 3.049 1.00 0.00 H new ATOM 0 HA SER A 34 1.397 -0.893 5.813 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.326 -2.714 5.744 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.667 -3.587 4.594 1.00 0.00 H new ATOM 0 HG SER A 34 1.016 -4.298 6.772 1.00 0.00 H new ATOM 535 N CYS A 35 3.701 -1.658 5.202 1.00 0.00 N ATOM 536 CA CYS A 35 5.033 -1.853 4.762 1.00 0.00 C ATOM 537 C CYS A 35 5.410 -3.274 5.075 1.00 0.00 C ATOM 538 O CYS A 35 5.374 -3.705 6.238 1.00 0.00 O ATOM 539 CB CYS A 35 5.991 -0.893 5.454 1.00 0.00 C ATOM 540 SG CYS A 35 7.599 -0.735 4.622 1.00 0.00 S ATOM 0 H CYS A 35 3.607 -1.427 6.191 1.00 0.00 H new ATOM 0 HA CYS A 35 5.100 -1.658 3.692 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.525 0.091 5.514 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.154 -1.231 6.477 1.00 0.00 H new ATOM 545 N SER A 36 5.715 -4.008 4.070 1.00 0.00 N ATOM 546 CA SER A 36 6.091 -5.361 4.226 1.00 0.00 C ATOM 547 C SER A 36 7.276 -5.585 3.321 1.00 0.00 C ATOM 548 O SER A 36 7.237 -5.201 2.154 1.00 0.00 O ATOM 549 CB SER A 36 4.902 -6.272 3.868 1.00 0.00 C ATOM 550 OG SER A 36 5.162 -7.632 4.167 1.00 0.00 O ATOM 0 H SER A 36 5.710 -3.681 3.104 1.00 0.00 H new ATOM 0 HA SER A 36 6.366 -5.598 5.254 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.018 -5.944 4.414 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.676 -6.172 2.806 1.00 0.00 H new ATOM 0 HG SER A 36 4.382 -8.175 3.926 1.00 0.00 H new ATOM 556 N HIS A 37 8.351 -6.114 3.888 1.00 0.00 N ATOM 557 CA HIS A 37 9.625 -6.367 3.187 1.00 0.00 C ATOM 558 C HIS A 37 10.294 -5.053 2.816 1.00 0.00 C ATOM 559 O HIS A 37 11.224 -5.031 2.017 1.00 0.00 O ATOM 560 CB HIS A 37 9.449 -7.229 1.902 1.00 0.00 C ATOM 561 CG HIS A 37 8.845 -8.580 2.118 1.00 0.00 C ATOM 562 ND1 HIS A 37 9.543 -9.673 2.569 1.00 0.00 N ATOM 563 CD2 HIS A 37 7.572 -8.998 1.925 1.00 0.00 C ATOM 564 CE1 HIS A 37 8.700 -10.705 2.641 1.00 0.00 C ATOM 565 NE2 HIS A 37 7.478 -10.348 2.259 1.00 0.00 N ATOM 0 H HIS A 37 8.373 -6.389 4.870 1.00 0.00 H new ATOM 0 HA HIS A 37 10.251 -6.929 3.880 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.826 -6.679 1.197 1.00 0.00 H new ATOM 0 HB3 HIS A 37 10.425 -7.356 1.433 1.00 0.00 H new ATOM 0 HD2 HIS A 37 6.759 -8.383 1.569 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.974 -11.698 2.966 1.00 0.00 H new ATOM 0 HE2 HIS A 37 6.647 -10.938 2.219 1.00 0.00 H new ATOM 573 N GLY A 38 9.842 -3.956 3.418 1.00 0.00 N ATOM 574 CA GLY A 38 10.365 -2.670 3.045 1.00 0.00 C ATOM 575 C GLY A 38 9.709 -2.177 1.770 1.00 0.00 C ATOM 576 O GLY A 38 10.238 -1.286 1.078 1.00 0.00 O ATOM 0 H GLY A 38 9.130 -3.942 4.149 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.193 -1.954 3.849 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.444 -2.737 2.903 1.00 0.00 H new ATOM 580 N ASP A 39 8.585 -2.777 1.437 1.00 0.00 N ATOM 581 CA ASP A 39 7.800 -2.388 0.285 1.00 0.00 C ATOM 582 C ASP A 39 6.439 -1.941 0.709 1.00 0.00 C ATOM 583 O ASP A 39 5.893 -2.414 1.719 1.00 0.00 O ATOM 584 CB ASP A 39 7.643 -3.510 -0.765 1.00 0.00 C ATOM 585 CG ASP A 39 8.854 -3.755 -1.626 1.00 0.00 C ATOM 586 OD1 ASP A 39 9.117 -2.935 -2.541 1.00 0.00 O ATOM 587 OD2 ASP A 39 9.528 -4.801 -1.457 1.00 0.00 O ATOM 0 H ASP A 39 8.188 -3.555 1.963 1.00 0.00 H new ATOM 0 HA ASP A 39 8.351 -1.573 -0.184 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.390 -4.436 -0.249 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.800 -3.265 -1.412 1.00 0.00 H new ATOM 592 N CYS A 40 5.895 -1.054 -0.058 1.00 0.00 N ATOM 593 CA CYS A 40 4.590 -0.513 0.180 1.00 0.00 C ATOM 594 C CYS A 40 3.531 -1.431 -0.430 1.00 0.00 C ATOM 595 O CYS A 40 3.452 -1.576 -1.658 1.00 0.00 O ATOM 596 CB CYS A 40 4.509 0.890 -0.432 1.00 0.00 C ATOM 597 SG CYS A 40 2.915 1.729 -0.225 1.00 0.00 S ATOM 0 H CYS A 40 6.353 -0.675 -0.887 1.00 0.00 H new ATOM 0 HA CYS A 40 4.406 -0.443 1.252 1.00 0.00 H new ATOM 0 HB2 CYS A 40 5.288 1.509 0.013 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.728 0.818 -1.497 1.00 0.00 H new ATOM 602 N TYR A 41 2.783 -2.091 0.415 1.00 0.00 N ATOM 603 CA TYR A 41 1.721 -2.968 -0.007 1.00 0.00 C ATOM 604 C TYR A 41 0.387 -2.299 0.185 1.00 0.00 C ATOM 605 O TYR A 41 0.029 -1.898 1.303 1.00 0.00 O ATOM 606 CB TYR A 41 1.754 -4.301 0.751 1.00 0.00 C ATOM 607 CG TYR A 41 2.793 -5.287 0.272 1.00 0.00 C ATOM 608 CD1 TYR A 41 2.420 -6.371 -0.510 1.00 0.00 C ATOM 609 CD2 TYR A 41 4.135 -5.148 0.594 1.00 0.00 C ATOM 610 CE1 TYR A 41 3.346 -7.285 -0.953 1.00 0.00 C ATOM 611 CE2 TYR A 41 5.067 -6.060 0.149 1.00 0.00 C ATOM 612 CZ TYR A 41 4.668 -7.125 -0.619 1.00 0.00 C ATOM 613 OH TYR A 41 5.591 -8.032 -1.054 1.00 0.00 O ATOM 0 H TYR A 41 2.895 -2.034 1.427 1.00 0.00 H new ATOM 0 HA TYR A 41 1.869 -3.181 -1.066 1.00 0.00 H new ATOM 0 HB2 TYR A 41 1.930 -4.096 1.807 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.772 -4.768 0.676 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.381 -6.499 -0.776 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.454 -4.314 1.202 1.00 0.00 H new ATOM 0 HE1 TYR A 41 3.036 -8.123 -1.560 1.00 0.00 H new ATOM 0 HE2 TYR A 41 6.109 -5.937 0.404 1.00 0.00 H new ATOM 0 HH TYR A 41 6.480 -7.774 -0.732 1.00 0.00 H new ATOM 623 N CYS A 42 -0.335 -2.162 -0.884 1.00 0.00 N ATOM 624 CA CYS A 42 -1.639 -1.552 -0.843 1.00 0.00 C ATOM 625 C CYS A 42 -2.674 -2.627 -0.588 1.00 0.00 C ATOM 626 O CYS A 42 -2.648 -3.672 -1.226 1.00 0.00 O ATOM 627 CB CYS A 42 -1.937 -0.866 -2.175 1.00 0.00 C ATOM 628 SG CYS A 42 -0.659 0.311 -2.733 1.00 0.00 S ATOM 0 H CYS A 42 -0.042 -2.468 -1.812 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.668 -0.808 -0.047 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.065 -1.631 -2.941 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.886 -0.337 -2.091 1.00 0.00 H new ATOM 633 N TYR A 43 -3.558 -2.407 0.339 1.00 0.00 N ATOM 634 CA TYR A 43 -4.574 -3.389 0.618 1.00 0.00 C ATOM 635 C TYR A 43 -5.933 -2.905 0.215 1.00 0.00 C ATOM 636 O TYR A 43 -6.356 -1.804 0.582 1.00 0.00 O ATOM 637 CB TYR A 43 -4.541 -3.843 2.071 1.00 0.00 C ATOM 638 CG TYR A 43 -3.328 -4.680 2.404 1.00 0.00 C ATOM 639 CD1 TYR A 43 -2.080 -4.104 2.550 1.00 0.00 C ATOM 640 CD2 TYR A 43 -3.435 -6.051 2.557 1.00 0.00 C ATOM 641 CE1 TYR A 43 -0.977 -4.861 2.832 1.00 0.00 C ATOM 642 CE2 TYR A 43 -2.332 -6.821 2.846 1.00 0.00 C ATOM 643 CZ TYR A 43 -1.104 -6.220 2.981 1.00 0.00 C ATOM 644 OH TYR A 43 0.004 -6.980 3.263 1.00 0.00 O ATOM 0 H TYR A 43 -3.600 -1.565 0.913 1.00 0.00 H new ATOM 0 HA TYR A 43 -4.351 -4.265 0.009 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -4.559 -2.967 2.719 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -5.442 -4.418 2.286 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -1.974 -3.035 2.439 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -4.400 -6.524 2.448 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -0.010 -4.392 2.937 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.431 -7.890 2.966 1.00 0.00 H new ATOM 0 HH TYR A 43 -0.256 -7.922 3.338 1.00 0.00 H new ATOM 654 N TYR A 44 -6.589 -3.702 -0.567 1.00 0.00 N ATOM 655 CA TYR A 44 -7.902 -3.403 -1.062 1.00 0.00 C ATOM 656 C TYR A 44 -8.891 -4.293 -0.358 1.00 0.00 C ATOM 657 O TYR A 44 -8.506 -5.126 0.482 1.00 0.00 O ATOM 658 CB TYR A 44 -7.970 -3.669 -2.571 1.00 0.00 C ATOM 659 CG TYR A 44 -6.877 -2.997 -3.350 1.00 0.00 C ATOM 660 CD1 TYR A 44 -5.956 -3.741 -4.060 1.00 0.00 C ATOM 661 CD2 TYR A 44 -6.752 -1.624 -3.355 1.00 0.00 C ATOM 662 CE1 TYR A 44 -4.943 -3.136 -4.751 1.00 0.00 C ATOM 663 CE2 TYR A 44 -5.744 -1.002 -4.045 1.00 0.00 C ATOM 664 CZ TYR A 44 -4.833 -1.764 -4.745 1.00 0.00 C ATOM 665 OH TYR A 44 -3.812 -1.158 -5.444 1.00 0.00 O ATOM 0 H TYR A 44 -6.222 -4.598 -0.888 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.133 -2.354 -0.877 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.920 -4.744 -2.744 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.935 -3.330 -2.948 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -6.037 -4.818 -4.070 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -7.463 -1.026 -2.804 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.231 -3.734 -5.300 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -5.664 0.075 -4.040 1.00 0.00 H new ATOM 0 HH TYR A 44 -4.049 -1.111 -6.394 1.00 0.00 H new ATOM 675 N HIS A 45 -10.133 -4.146 -0.681 1.00 0.00 N ATOM 676 CA HIS A 45 -11.142 -4.970 -0.107 1.00 0.00 C ATOM 677 C HIS A 45 -11.928 -5.591 -1.237 1.00 0.00 C ATOM 678 O HIS A 45 -12.625 -4.896 -1.965 1.00 0.00 O ATOM 679 CB HIS A 45 -12.048 -4.156 0.829 1.00 0.00 C ATOM 680 CG HIS A 45 -12.982 -4.994 1.653 1.00 0.00 C ATOM 681 ND1 HIS A 45 -12.738 -5.342 2.963 1.00 0.00 N ATOM 682 CD2 HIS A 45 -14.178 -5.546 1.335 1.00 0.00 C ATOM 683 CE1 HIS A 45 -13.768 -6.078 3.394 1.00 0.00 C ATOM 684 NE2 HIS A 45 -14.673 -6.232 2.442 1.00 0.00 N ATOM 0 H HIS A 45 -10.475 -3.454 -1.348 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.691 -5.753 0.502 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -11.424 -3.562 1.497 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.634 -3.456 0.233 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -14.669 -5.467 0.376 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -13.850 -6.492 4.388 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -15.551 -6.746 2.505 1.00 0.00 H new ATOM 692 N CYS A 46 -11.753 -6.866 -1.408 1.00 0.00 N ATOM 693 CA CYS A 46 -12.398 -7.616 -2.455 1.00 0.00 C ATOM 694 C CYS A 46 -13.897 -7.689 -2.223 1.00 0.00 C ATOM 695 O CYS A 46 -14.639 -6.898 -2.833 1.00 0.00 O ATOM 696 CB CYS A 46 -11.788 -9.007 -2.528 1.00 0.00 C ATOM 697 SG CYS A 46 -9.979 -8.997 -2.806 1.00 0.00 S ATOM 698 OXT CYS A 46 -14.348 -8.488 -1.397 1.00 0.00 O ATOM 0 H CYS A 46 -11.146 -7.431 -0.814 1.00 0.00 H new ATOM 0 HA CYS A 46 -12.240 -7.110 -3.407 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -12.002 -9.538 -1.601 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -12.268 -9.564 -3.333 1.00 0.00 H new TER 703 CYS A 46