USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 490 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 46 THR OG1 : rot 172:sc= -0.138 USER MOD Set 1.2: A 50 THR OG1 : rot 118:sc= 1.13 USER MOD Set 2.1: A 44 MET CE :methyl -135:sc= -1.46 (180deg=-4!) USER MOD Set 2.2: A 54 MET CE :methyl -141:sc= -4.33! (180deg=-5.36!) USER MOD Set 3.1: A 16 SER OG : rot 83:sc= 1.22 USER MOD Set 3.2: A 36 MET CE :methyl -155:sc= -2.48 (180deg=-4.45!) USER MOD Set 4.1: A 3 MET CE :methyl 131:sc= -2.26! (180deg=-4.88!) USER MOD Set 4.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 4.3: A 19 HIS : no HD1:sc= -0.289 K(o=-2.5,f=-8!) USER MOD Set 5.1: A 4 SER OG : rot 180:sc= 0.101 USER MOD Set 5.2: A 5 ASN : amide:sc= 1.13 K(o=1.2,f=0.099) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 1.44 K(o=1.4,f=-0.036) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= -2.64! (180deg=-2.64!) USER MOD Single : A 22 LYS NZ :NH3+ -149:sc= -3.1! (180deg=-5.28!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 153:sc= -0.355 (180deg=-2.11) USER MOD Single : A 28 MET CE :methyl -165:sc= -5.65! (180deg=-6.71!) USER MOD Single : A 30 ASN : amide:sc= -5.69! C(o=-5.7!,f=-15!) USER MOD Single : A 31 LYS NZ :NH3+ 152:sc= -0.387 (180deg=-1.35!) USER MOD Single : A 34 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000798) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.266 X(o=-0.27,f=-0.21) USER MOD Single : A 38 MET CE :methyl -120:sc= -0.864 (180deg=-4.91!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -166:sc= 1.14 (180deg=1.04) USER MOD Single : A 55 LYS NZ :NH3+ -141:sc= 0.93 (180deg=0.16) USER MOD Single : A 57 ASN : amide:sc= -5.13! C(o=-5.1!,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 19 N ASP A 2 8.315 -0.932 8.174 1.00 1.46 N ATOM 20 CA ASP A 2 8.560 -1.952 9.193 1.00 1.49 C ATOM 21 C ASP A 2 7.238 -2.422 9.801 1.00 1.38 C ATOM 22 O ASP A 2 7.180 -2.888 10.940 1.00 2.02 O ATOM 23 CB ASP A 2 9.492 -1.392 10.273 1.00 1.67 C ATOM 24 CG ASP A 2 10.100 -2.476 11.148 1.00 2.47 C ATOM 25 OD1 ASP A 2 10.989 -3.208 10.668 1.00 2.86 O ATOM 26 OD2 ASP A 2 9.668 -2.618 12.314 1.00 3.19 O ATOM 0 HA ASP A 2 9.043 -2.813 8.731 1.00 1.49 H new ATOM 0 HB2 ASP A 2 10.292 -0.825 9.797 1.00 1.67 H new ATOM 0 HB3 ASP A 2 8.936 -0.695 10.900 1.00 1.67 H new ATOM 31 N MET A 3 6.175 -2.323 9.000 1.00 1.15 N ATOM 32 CA MET A 3 4.822 -2.698 9.411 1.00 1.05 C ATOM 33 C MET A 3 4.379 -1.974 10.685 1.00 1.07 C ATOM 34 O MET A 3 3.493 -2.434 11.403 1.00 1.14 O ATOM 35 CB MET A 3 4.739 -4.211 9.585 1.00 1.24 C ATOM 36 CG MET A 3 5.073 -4.986 8.314 1.00 1.36 C ATOM 37 SD MET A 3 3.714 -5.045 7.121 1.00 1.67 S ATOM 38 CE MET A 3 3.744 -3.390 6.438 1.00 2.13 C ATOM 0 H MET A 3 6.230 -1.978 8.042 1.00 1.15 H new ATOM 0 HA MET A 3 4.135 -2.387 8.624 1.00 1.05 H new ATOM 0 HB2 MET A 3 5.422 -4.516 10.378 1.00 1.24 H new ATOM 0 HB3 MET A 3 3.733 -4.477 9.910 1.00 1.24 H new ATOM 0 HG2 MET A 3 5.942 -4.531 7.839 1.00 1.36 H new ATOM 0 HG3 MET A 3 5.353 -6.004 8.583 1.00 1.36 H new ATOM 0 HE1 MET A 3 3.723 -3.445 5.350 1.00 2.13 H new ATOM 0 HE2 MET A 3 2.874 -2.835 6.790 1.00 2.13 H new ATOM 0 HE3 MET A 3 4.653 -2.881 6.758 1.00 2.13 H new ATOM 48 N SER A 4 4.970 -0.817 10.929 1.00 1.15 N ATOM 49 CA SER A 4 4.638 -0.010 12.089 1.00 1.28 C ATOM 50 C SER A 4 3.392 0.842 11.835 1.00 1.07 C ATOM 51 O SER A 4 2.506 0.945 12.685 1.00 1.18 O ATOM 52 CB SER A 4 5.836 0.874 12.418 1.00 1.60 C ATOM 53 OG SER A 4 6.463 1.313 11.219 1.00 2.47 O ATOM 0 H SER A 4 5.690 -0.412 10.331 1.00 1.15 H new ATOM 0 HA SER A 4 4.413 -0.663 12.932 1.00 1.28 H new ATOM 0 HB2 SER A 4 5.513 1.734 13.005 1.00 1.60 H new ATOM 0 HB3 SER A 4 6.549 0.321 13.029 1.00 1.60 H new ATOM 0 HG SER A 4 7.230 1.881 11.440 1.00 2.47 H new ATOM 59 N ASN A 5 3.325 1.440 10.652 1.00 0.92 N ATOM 60 CA ASN A 5 2.223 2.329 10.301 1.00 0.84 C ATOM 61 C ASN A 5 0.970 1.556 9.906 1.00 0.63 C ATOM 62 O ASN A 5 -0.130 2.102 9.939 1.00 0.61 O ATOM 63 CB ASN A 5 2.619 3.242 9.138 1.00 1.04 C ATOM 64 CG ASN A 5 3.659 4.281 9.506 1.00 1.37 C ATOM 65 OD1 ASN A 5 4.851 3.989 9.554 1.00 1.95 O ATOM 66 ND2 ASN A 5 3.220 5.514 9.710 1.00 1.83 N ATOM 0 H ASN A 5 4.023 1.325 9.917 1.00 0.92 H new ATOM 0 HA ASN A 5 2.004 2.922 11.189 1.00 0.84 H new ATOM 0 HB2 ASN A 5 3.003 2.630 8.322 1.00 1.04 H new ATOM 0 HB3 ASN A 5 1.728 3.748 8.766 1.00 1.04 H new ATOM 0 HD21 ASN A 5 3.881 6.263 9.916 1.00 1.83 H new ATOM 0 HD22 ASN A 5 2.221 5.714 9.661 1.00 1.83 H new ATOM 73 N VAL A 6 1.132 0.288 9.539 1.00 0.58 N ATOM 74 CA VAL A 6 0.037 -0.480 8.947 1.00 0.45 C ATOM 75 C VAL A 6 -1.015 -0.876 9.981 1.00 0.46 C ATOM 76 O VAL A 6 -0.694 -1.239 11.113 1.00 0.57 O ATOM 77 CB VAL A 6 0.562 -1.745 8.222 1.00 0.47 C ATOM 78 CG1 VAL A 6 1.304 -2.648 9.181 1.00 1.05 C ATOM 79 CG2 VAL A 6 -0.572 -2.502 7.550 1.00 1.12 C ATOM 0 H VAL A 6 2.006 -0.229 9.640 1.00 0.58 H new ATOM 0 HA VAL A 6 -0.437 0.175 8.216 1.00 0.45 H new ATOM 0 HB VAL A 6 1.258 -1.418 7.449 1.00 0.47 H new ATOM 0 HG11 VAL A 6 1.662 -3.529 8.648 1.00 1.05 H new ATOM 0 HG12 VAL A 6 2.152 -2.110 9.605 1.00 1.05 H new ATOM 0 HG13 VAL A 6 0.633 -2.957 9.983 1.00 1.05 H new ATOM 0 HG21 VAL A 6 -0.174 -3.385 7.049 1.00 1.12 H new ATOM 0 HG22 VAL A 6 -1.300 -2.808 8.301 1.00 1.12 H new ATOM 0 HG23 VAL A 6 -1.056 -1.857 6.817 1.00 1.12 H new ATOM 89 N VAL A 7 -2.275 -0.776 9.579 1.00 0.41 N ATOM 90 CA VAL A 7 -3.391 -1.184 10.417 1.00 0.48 C ATOM 91 C VAL A 7 -4.238 -2.242 9.705 1.00 0.44 C ATOM 92 O VAL A 7 -4.758 -3.161 10.337 1.00 0.58 O ATOM 93 CB VAL A 7 -4.271 0.030 10.814 1.00 0.58 C ATOM 94 CG1 VAL A 7 -4.840 0.731 9.590 1.00 1.33 C ATOM 95 CG2 VAL A 7 -5.388 -0.388 11.753 1.00 1.12 C ATOM 0 H VAL A 7 -2.550 -0.411 8.667 1.00 0.41 H new ATOM 0 HA VAL A 7 -2.981 -1.616 11.330 1.00 0.48 H new ATOM 0 HB VAL A 7 -3.628 0.737 11.338 1.00 0.58 H new ATOM 0 HG11 VAL A 7 -5.451 1.576 9.906 1.00 1.33 H new ATOM 0 HG12 VAL A 7 -4.023 1.088 8.963 1.00 1.33 H new ATOM 0 HG13 VAL A 7 -5.454 0.032 9.023 1.00 1.33 H new ATOM 0 HG21 VAL A 7 -5.989 0.483 12.015 1.00 1.12 H new ATOM 0 HG22 VAL A 7 -6.018 -1.129 11.261 1.00 1.12 H new ATOM 0 HG23 VAL A 7 -4.960 -0.819 12.658 1.00 1.12 H new ATOM 105 N LYS A 8 -4.339 -2.121 8.384 1.00 0.35 N ATOM 106 CA LYS A 8 -5.174 -3.008 7.580 1.00 0.40 C ATOM 107 C LYS A 8 -4.365 -3.559 6.418 1.00 0.32 C ATOM 108 O LYS A 8 -3.410 -2.935 5.978 1.00 0.39 O ATOM 109 CB LYS A 8 -6.384 -2.231 7.036 1.00 0.57 C ATOM 110 CG LYS A 8 -7.469 -3.106 6.427 1.00 0.84 C ATOM 111 CD LYS A 8 -8.462 -3.568 7.481 1.00 0.84 C ATOM 112 CE LYS A 8 -9.520 -4.484 6.894 1.00 1.38 C ATOM 113 NZ LYS A 8 -10.568 -4.827 7.892 1.00 1.76 N ATOM 0 H LYS A 8 -3.847 -1.409 7.843 1.00 0.35 H new ATOM 0 HA LYS A 8 -5.522 -3.832 8.203 1.00 0.40 H new ATOM 0 HB2 LYS A 8 -6.818 -1.645 7.846 1.00 0.57 H new ATOM 0 HB3 LYS A 8 -6.038 -1.524 6.282 1.00 0.57 H new ATOM 0 HG2 LYS A 8 -7.993 -2.551 5.649 1.00 0.84 H new ATOM 0 HG3 LYS A 8 -7.014 -3.973 5.948 1.00 0.84 H new ATOM 0 HD2 LYS A 8 -7.931 -4.089 8.277 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -8.942 -2.700 7.933 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -9.982 -4.001 6.033 1.00 1.38 H new ATOM 0 HE3 LYS A 8 -9.049 -5.398 6.532 1.00 1.38 H new ATOM 0 HZ1 LYS A 8 -11.273 -5.454 7.454 1.00 1.76 H new ATOM 0 HZ2 LYS A 8 -10.131 -5.310 8.702 1.00 1.76 H new ATOM 0 HZ3 LYS A 8 -11.034 -3.957 8.219 1.00 1.76 H new ATOM 127 N THR A 9 -4.726 -4.733 5.941 1.00 0.33 N ATOM 128 CA THR A 9 -4.092 -5.302 4.767 1.00 0.29 C ATOM 129 C THR A 9 -5.100 -6.120 3.965 1.00 0.32 C ATOM 130 O THR A 9 -5.658 -7.100 4.461 1.00 0.47 O ATOM 131 CB THR A 9 -2.881 -6.184 5.147 1.00 0.33 C ATOM 132 OG1 THR A 9 -1.915 -5.406 5.868 1.00 0.33 O ATOM 133 CG2 THR A 9 -2.224 -6.781 3.908 1.00 0.36 C ATOM 0 H THR A 9 -5.458 -5.314 6.349 1.00 0.33 H new ATOM 0 HA THR A 9 -3.729 -4.476 4.155 1.00 0.29 H new ATOM 0 HB THR A 9 -3.243 -6.998 5.775 1.00 0.33 H new ATOM 0 HG1 THR A 9 -1.151 -5.972 6.107 1.00 0.33 H new ATOM 0 HG21 THR A 9 -1.375 -7.396 4.207 1.00 0.36 H new ATOM 0 HG22 THR A 9 -2.948 -7.396 3.373 1.00 0.36 H new ATOM 0 HG23 THR A 9 -1.878 -5.978 3.257 1.00 0.36 H new ATOM 141 N TYR A 10 -5.349 -5.698 2.733 1.00 0.26 N ATOM 142 CA TYR A 10 -6.284 -6.398 1.863 1.00 0.28 C ATOM 143 C TYR A 10 -5.533 -7.354 0.951 1.00 0.26 C ATOM 144 O TYR A 10 -4.391 -7.089 0.555 1.00 0.31 O ATOM 145 CB TYR A 10 -7.082 -5.415 0.997 1.00 0.32 C ATOM 146 CG TYR A 10 -7.739 -4.288 1.760 1.00 0.31 C ATOM 147 CD1 TYR A 10 -8.892 -4.493 2.505 1.00 0.41 C ATOM 148 CD2 TYR A 10 -7.200 -3.014 1.726 1.00 0.36 C ATOM 149 CE1 TYR A 10 -9.485 -3.448 3.199 1.00 0.42 C ATOM 150 CE2 TYR A 10 -7.779 -1.968 2.408 1.00 0.35 C ATOM 151 CZ TYR A 10 -8.924 -2.185 3.147 1.00 0.34 C ATOM 152 OH TYR A 10 -9.511 -1.142 3.831 1.00 0.35 O ATOM 0 H TYR A 10 -4.917 -4.875 2.314 1.00 0.26 H new ATOM 0 HA TYR A 10 -6.975 -6.951 2.500 1.00 0.28 H new ATOM 0 HB2 TYR A 10 -6.415 -4.988 0.248 1.00 0.32 H new ATOM 0 HB3 TYR A 10 -7.852 -5.968 0.459 1.00 0.32 H new ATOM 0 HD1 TYR A 10 -9.333 -5.478 2.545 1.00 0.41 H new ATOM 0 HD2 TYR A 10 -6.304 -2.836 1.151 1.00 0.36 H new ATOM 0 HE1 TYR A 10 -10.381 -3.620 3.777 1.00 0.42 H new ATOM 0 HE2 TYR A 10 -7.339 -0.982 2.365 1.00 0.35 H new ATOM 0 HH TYR A 10 -8.990 -0.324 3.690 1.00 0.35 H new ATOM 162 N ASP A 11 -6.167 -8.465 0.624 1.00 0.29 N ATOM 163 CA ASP A 11 -5.615 -9.401 -0.337 1.00 0.31 C ATOM 164 C ASP A 11 -6.156 -9.105 -1.724 1.00 0.29 C ATOM 165 O ASP A 11 -7.341 -9.268 -1.998 1.00 0.33 O ATOM 166 CB ASP A 11 -5.886 -10.857 0.070 1.00 0.41 C ATOM 167 CG ASP A 11 -7.314 -11.131 0.499 1.00 1.11 C ATOM 168 OD1 ASP A 11 -7.739 -10.603 1.550 1.00 1.75 O ATOM 169 OD2 ASP A 11 -8.003 -11.904 -0.187 1.00 1.55 O ATOM 0 H ASP A 11 -7.069 -8.742 1.012 1.00 0.29 H new ATOM 0 HA ASP A 11 -4.533 -9.273 -0.353 1.00 0.31 H new ATOM 0 HB2 ASP A 11 -5.640 -11.508 -0.769 1.00 0.41 H new ATOM 0 HB3 ASP A 11 -5.216 -11.124 0.887 1.00 0.41 H new ATOM 174 N LEU A 12 -5.271 -8.645 -2.589 1.00 0.27 N ATOM 175 CA LEU A 12 -5.648 -8.227 -3.926 1.00 0.28 C ATOM 176 C LEU A 12 -5.792 -9.416 -4.864 1.00 0.31 C ATOM 177 O LEU A 12 -5.028 -10.379 -4.782 1.00 0.35 O ATOM 178 CB LEU A 12 -4.602 -7.254 -4.495 1.00 0.30 C ATOM 179 CG LEU A 12 -4.740 -5.787 -4.070 1.00 0.38 C ATOM 180 CD1 LEU A 12 -6.198 -5.358 -4.075 1.00 0.84 C ATOM 181 CD2 LEU A 12 -4.111 -5.552 -2.709 1.00 0.67 C ATOM 0 H LEU A 12 -4.276 -8.551 -2.386 1.00 0.27 H new ATOM 0 HA LEU A 12 -6.614 -7.728 -3.852 1.00 0.28 H new ATOM 0 HB2 LEU A 12 -3.613 -7.604 -4.201 1.00 0.30 H new ATOM 0 HB3 LEU A 12 -4.646 -7.301 -5.583 1.00 0.30 H new ATOM 0 HG LEU A 12 -4.204 -5.175 -4.796 1.00 0.38 H new ATOM 0 HD11 LEU A 12 -6.271 -4.314 -3.770 1.00 0.84 H new ATOM 0 HD12 LEU A 12 -6.608 -5.473 -5.079 1.00 0.84 H new ATOM 0 HD13 LEU A 12 -6.762 -5.979 -3.380 1.00 0.84 H new ATOM 0 HD21 LEU A 12 -4.223 -4.504 -2.432 1.00 0.67 H new ATOM 0 HD22 LEU A 12 -4.606 -6.178 -1.967 1.00 0.67 H new ATOM 0 HD23 LEU A 12 -3.052 -5.805 -2.749 1.00 0.67 H new ATOM 193 N GLN A 13 -6.764 -9.330 -5.768 1.00 0.39 N ATOM 194 CA GLN A 13 -6.916 -10.319 -6.834 1.00 0.48 C ATOM 195 C GLN A 13 -5.785 -10.170 -7.845 1.00 0.51 C ATOM 196 O GLN A 13 -5.589 -11.013 -8.715 1.00 0.61 O ATOM 197 CB GLN A 13 -8.270 -10.164 -7.530 1.00 0.66 C ATOM 198 CG GLN A 13 -9.398 -10.923 -6.853 1.00 0.90 C ATOM 199 CD GLN A 13 -10.743 -10.676 -7.509 1.00 0.94 C ATOM 200 OE1 GLN A 13 -11.119 -11.357 -8.467 1.00 1.77 O ATOM 201 NE2 GLN A 13 -11.488 -9.722 -6.983 1.00 1.12 N ATOM 0 H GLN A 13 -7.460 -8.585 -5.784 1.00 0.39 H new ATOM 0 HA GLN A 13 -6.872 -11.314 -6.392 1.00 0.48 H new ATOM 0 HB2 GLN A 13 -8.529 -9.106 -7.569 1.00 0.66 H new ATOM 0 HB3 GLN A 13 -8.180 -10.508 -8.560 1.00 0.66 H new ATOM 0 HG2 GLN A 13 -9.178 -11.990 -6.875 1.00 0.90 H new ATOM 0 HG3 GLN A 13 -9.450 -10.630 -5.804 1.00 0.90 H new ATOM 0 HE21 GLN A 13 -11.140 -9.182 -6.191 1.00 1.12 H new ATOM 0 HE22 GLN A 13 -12.412 -9.525 -7.368 1.00 1.12 H new ATOM 210 N ASP A 14 -5.053 -9.073 -7.706 1.00 0.54 N ATOM 211 CA ASP A 14 -3.872 -8.792 -8.514 1.00 0.71 C ATOM 212 C ASP A 14 -2.745 -9.764 -8.171 1.00 0.68 C ATOM 213 O ASP A 14 -1.820 -9.973 -8.953 1.00 0.90 O ATOM 214 CB ASP A 14 -3.442 -7.341 -8.255 1.00 0.87 C ATOM 215 CG ASP A 14 -2.115 -6.963 -8.888 1.00 1.26 C ATOM 216 OD1 ASP A 14 -2.116 -6.494 -10.049 1.00 1.84 O ATOM 217 OD2 ASP A 14 -1.074 -7.095 -8.212 1.00 1.58 O ATOM 0 H ASP A 14 -5.264 -8.346 -7.023 1.00 0.54 H new ATOM 0 HA ASP A 14 -4.104 -8.921 -9.571 1.00 0.71 H new ATOM 0 HB2 ASP A 14 -4.215 -6.672 -8.632 1.00 0.87 H new ATOM 0 HB3 ASP A 14 -3.378 -7.179 -7.179 1.00 0.87 H new ATOM 222 N GLY A 15 -2.849 -10.373 -6.999 1.00 0.51 N ATOM 223 CA GLY A 15 -1.820 -11.281 -6.540 1.00 0.60 C ATOM 224 C GLY A 15 -0.948 -10.635 -5.490 1.00 0.50 C ATOM 225 O GLY A 15 -0.228 -11.310 -4.748 1.00 0.68 O ATOM 0 H GLY A 15 -3.631 -10.253 -6.356 1.00 0.51 H new ATOM 0 HA2 GLY A 15 -2.281 -12.180 -6.130 1.00 0.60 H new ATOM 0 HA3 GLY A 15 -1.205 -11.594 -7.384 1.00 0.60 H new ATOM 229 N SER A 16 -1.025 -9.319 -5.425 1.00 0.37 N ATOM 230 CA SER A 16 -0.267 -8.543 -4.463 1.00 0.31 C ATOM 231 C SER A 16 -1.090 -8.296 -3.196 1.00 0.23 C ATOM 232 O SER A 16 -2.166 -8.875 -3.021 1.00 0.26 O ATOM 233 CB SER A 16 0.141 -7.219 -5.102 1.00 0.41 C ATOM 234 OG SER A 16 0.794 -7.437 -6.343 1.00 0.91 O ATOM 0 H SER A 16 -1.616 -8.758 -6.039 1.00 0.37 H new ATOM 0 HA SER A 16 0.626 -9.099 -4.176 1.00 0.31 H new ATOM 0 HB2 SER A 16 -0.741 -6.597 -5.255 1.00 0.41 H new ATOM 0 HB3 SER A 16 0.803 -6.674 -4.429 1.00 0.41 H new ATOM 0 HG SER A 16 0.124 -7.564 -7.047 1.00 0.91 H new ATOM 240 N LYS A 17 -0.587 -7.437 -2.320 1.00 0.21 N ATOM 241 CA LYS A 17 -1.265 -7.131 -1.066 1.00 0.22 C ATOM 242 C LYS A 17 -0.996 -5.697 -0.641 1.00 0.28 C ATOM 243 O LYS A 17 0.134 -5.224 -0.687 1.00 0.52 O ATOM 244 CB LYS A 17 -0.801 -8.072 0.040 1.00 0.28 C ATOM 245 CG LYS A 17 -1.730 -9.247 0.301 1.00 0.66 C ATOM 246 CD LYS A 17 -1.233 -10.099 1.461 1.00 0.84 C ATOM 247 CE LYS A 17 -2.188 -11.242 1.774 1.00 1.06 C ATOM 248 NZ LYS A 17 -3.502 -10.755 2.267 1.00 1.30 N ATOM 0 H LYS A 17 0.292 -6.937 -2.455 1.00 0.21 H new ATOM 0 HA LYS A 17 -2.335 -7.263 -1.230 1.00 0.22 H new ATOM 0 HB2 LYS A 17 0.186 -8.456 -0.218 1.00 0.28 H new ATOM 0 HB3 LYS A 17 -0.690 -7.501 0.962 1.00 0.28 H new ATOM 0 HG2 LYS A 17 -2.732 -8.879 0.521 1.00 0.66 H new ATOM 0 HG3 LYS A 17 -1.805 -9.860 -0.597 1.00 0.66 H new ATOM 0 HD2 LYS A 17 -0.250 -10.503 1.220 1.00 0.84 H new ATOM 0 HD3 LYS A 17 -1.113 -9.474 2.346 1.00 0.84 H new ATOM 0 HE2 LYS A 17 -2.338 -11.844 0.878 1.00 1.06 H new ATOM 0 HE3 LYS A 17 -1.739 -11.894 2.524 1.00 1.06 H new ATOM 0 HZ1 LYS A 17 -4.120 -11.567 2.467 1.00 1.30 H new ATOM 0 HZ2 LYS A 17 -3.363 -10.202 3.137 1.00 1.30 H new ATOM 0 HZ3 LYS A 17 -3.944 -10.154 1.542 1.00 1.30 H new ATOM 262 N VAL A 18 -2.030 -5.011 -0.206 1.00 0.20 N ATOM 263 CA VAL A 18 -1.886 -3.630 0.196 1.00 0.23 C ATOM 264 C VAL A 18 -1.914 -3.514 1.716 1.00 0.21 C ATOM 265 O VAL A 18 -2.860 -3.958 2.365 1.00 0.25 O ATOM 266 CB VAL A 18 -2.982 -2.742 -0.444 1.00 0.29 C ATOM 267 CG1 VAL A 18 -4.378 -3.170 -0.023 1.00 0.31 C ATOM 268 CG2 VAL A 18 -2.744 -1.279 -0.131 1.00 0.34 C ATOM 0 H VAL A 18 -2.975 -5.385 -0.122 1.00 0.20 H new ATOM 0 HA VAL A 18 -0.920 -3.272 -0.161 1.00 0.23 H new ATOM 0 HB VAL A 18 -2.917 -2.875 -1.524 1.00 0.29 H new ATOM 0 HG11 VAL A 18 -5.115 -2.521 -0.495 1.00 0.31 H new ATOM 0 HG12 VAL A 18 -4.551 -4.201 -0.332 1.00 0.31 H new ATOM 0 HG13 VAL A 18 -4.470 -3.096 1.061 1.00 0.31 H new ATOM 0 HG21 VAL A 18 -3.527 -0.676 -0.592 1.00 0.34 H new ATOM 0 HG22 VAL A 18 -2.760 -1.131 0.949 1.00 0.34 H new ATOM 0 HG23 VAL A 18 -1.774 -0.976 -0.525 1.00 0.34 H new ATOM 278 N HIS A 19 -0.862 -2.941 2.287 1.00 0.22 N ATOM 279 CA HIS A 19 -0.805 -2.758 3.730 1.00 0.22 C ATOM 280 C HIS A 19 -1.182 -1.318 4.039 1.00 0.23 C ATOM 281 O HIS A 19 -0.364 -0.414 3.929 1.00 0.31 O ATOM 282 CB HIS A 19 0.595 -3.045 4.307 1.00 0.29 C ATOM 283 CG HIS A 19 1.399 -4.089 3.585 1.00 0.28 C ATOM 284 ND1 HIS A 19 1.063 -5.427 3.534 1.00 0.36 N ATOM 285 CD2 HIS A 19 2.552 -3.966 2.892 1.00 0.32 C ATOM 286 CE1 HIS A 19 1.976 -6.086 2.836 1.00 0.39 C ATOM 287 NE2 HIS A 19 2.893 -5.219 2.435 1.00 0.39 N ATOM 0 H HIS A 19 -0.046 -2.599 1.779 1.00 0.22 H new ATOM 0 HA HIS A 19 -1.496 -3.464 4.190 1.00 0.22 H new ATOM 0 HB2 HIS A 19 1.163 -2.115 4.311 1.00 0.29 H new ATOM 0 HB3 HIS A 19 0.482 -3.355 5.346 1.00 0.29 H new ATOM 0 HD2 HIS A 19 3.105 -3.053 2.727 1.00 0.32 H new ATOM 0 HE1 HIS A 19 1.973 -7.146 2.630 1.00 0.39 H new ATOM 0 HE2 HIS A 19 3.718 -5.443 1.878 1.00 0.39 H new ATOM 296 N VAL A 20 -2.418 -1.121 4.432 1.00 0.20 N ATOM 297 CA VAL A 20 -2.955 0.211 4.634 1.00 0.27 C ATOM 298 C VAL A 20 -2.620 0.694 6.031 1.00 0.29 C ATOM 299 O VAL A 20 -2.765 -0.044 7.006 1.00 0.35 O ATOM 300 CB VAL A 20 -4.480 0.226 4.433 1.00 0.35 C ATOM 301 CG1 VAL A 20 -4.981 1.638 4.210 1.00 0.57 C ATOM 302 CG2 VAL A 20 -4.869 -0.674 3.273 1.00 0.73 C ATOM 0 H VAL A 20 -3.080 -1.873 4.621 1.00 0.20 H new ATOM 0 HA VAL A 20 -2.504 0.877 3.898 1.00 0.27 H new ATOM 0 HB VAL A 20 -4.950 -0.157 5.339 1.00 0.35 H new ATOM 0 HG11 VAL A 20 -6.062 1.623 4.070 1.00 0.57 H new ATOM 0 HG12 VAL A 20 -4.736 2.252 5.076 1.00 0.57 H new ATOM 0 HG13 VAL A 20 -4.506 2.057 3.322 1.00 0.57 H new ATOM 0 HG21 VAL A 20 -5.951 -0.653 3.143 1.00 0.73 H new ATOM 0 HG22 VAL A 20 -4.387 -0.321 2.361 1.00 0.73 H new ATOM 0 HG23 VAL A 20 -4.548 -1.695 3.481 1.00 0.73 H new ATOM 312 N PHE A 21 -2.167 1.927 6.122 1.00 0.34 N ATOM 313 CA PHE A 21 -1.678 2.462 7.373 1.00 0.41 C ATOM 314 C PHE A 21 -2.733 3.347 8.029 1.00 0.50 C ATOM 315 O PHE A 21 -3.705 3.741 7.385 1.00 0.57 O ATOM 316 CB PHE A 21 -0.407 3.272 7.129 1.00 0.46 C ATOM 317 CG PHE A 21 0.576 2.642 6.169 1.00 0.42 C ATOM 318 CD1 PHE A 21 1.195 1.451 6.499 1.00 0.46 C ATOM 319 CD2 PHE A 21 0.854 3.210 4.928 1.00 0.45 C ATOM 320 CE1 PHE A 21 2.068 0.838 5.624 1.00 0.50 C ATOM 321 CE2 PHE A 21 1.720 2.596 4.047 1.00 0.49 C ATOM 322 CZ PHE A 21 2.438 1.553 4.412 1.00 0.52 C ATOM 0 H PHE A 21 -2.128 2.580 5.339 1.00 0.34 H new ATOM 0 HA PHE A 21 -1.456 1.630 8.041 1.00 0.41 H new ATOM 0 HB2 PHE A 21 -0.687 4.254 6.747 1.00 0.46 H new ATOM 0 HB3 PHE A 21 0.093 3.433 8.084 1.00 0.46 H new ATOM 0 HD1 PHE A 21 0.992 0.993 7.456 1.00 0.46 H new ATOM 0 HD2 PHE A 21 0.386 4.143 4.652 1.00 0.45 H new ATOM 0 HE1 PHE A 21 2.465 -0.144 5.833 1.00 0.50 H new ATOM 0 HE2 PHE A 21 1.811 2.977 3.040 1.00 0.49 H new ATOM 0 HZ PHE A 21 3.285 1.235 3.823 1.00 0.52 H new ATOM 332 N LYS A 22 -2.525 3.674 9.302 1.00 0.56 N ATOM 333 CA LYS A 22 -3.429 4.576 10.026 1.00 0.69 C ATOM 334 C LYS A 22 -3.314 5.991 9.472 1.00 0.82 C ATOM 335 O LYS A 22 -4.109 6.871 9.795 1.00 1.03 O ATOM 336 CB LYS A 22 -3.111 4.609 11.527 1.00 0.78 C ATOM 337 CG LYS A 22 -3.288 3.284 12.264 1.00 0.90 C ATOM 338 CD LYS A 22 -2.064 2.379 12.152 1.00 1.14 C ATOM 339 CE LYS A 22 -0.864 2.891 12.953 1.00 1.17 C ATOM 340 NZ LYS A 22 -0.275 4.136 12.386 1.00 1.77 N ATOM 0 H LYS A 22 -1.741 3.331 9.856 1.00 0.56 H new ATOM 0 HA LYS A 22 -4.442 4.198 9.889 1.00 0.69 H new ATOM 0 HB2 LYS A 22 -2.081 4.942 11.655 1.00 0.78 H new ATOM 0 HB3 LYS A 22 -3.749 5.356 12.000 1.00 0.78 H new ATOM 0 HG2 LYS A 22 -3.493 3.483 13.316 1.00 0.90 H new ATOM 0 HG3 LYS A 22 -4.158 2.763 11.863 1.00 0.90 H new ATOM 0 HD2 LYS A 22 -2.325 1.379 12.499 1.00 1.14 H new ATOM 0 HD3 LYS A 22 -1.781 2.288 11.103 1.00 1.14 H new ATOM 0 HE2 LYS A 22 -1.173 3.078 13.981 1.00 1.17 H new ATOM 0 HE3 LYS A 22 -0.099 2.116 12.986 1.00 1.17 H new ATOM 0 HZ1 LYS A 22 0.747 4.156 12.580 1.00 1.77 H new ATOM 0 HZ2 LYS A 22 -0.433 4.158 11.358 1.00 1.77 H new ATOM 0 HZ3 LYS A 22 -0.727 4.964 12.823 1.00 1.77 H new ATOM 354 N ASP A 23 -2.310 6.190 8.636 1.00 0.84 N ATOM 355 CA ASP A 23 -2.013 7.493 8.061 1.00 1.06 C ATOM 356 C ASP A 23 -2.986 7.835 6.937 1.00 1.15 C ATOM 357 O ASP A 23 -2.872 8.881 6.300 1.00 1.40 O ATOM 358 CB ASP A 23 -0.579 7.496 7.533 1.00 1.14 C ATOM 359 CG ASP A 23 0.438 7.266 8.635 1.00 1.26 C ATOM 360 OD1 ASP A 23 0.571 6.115 9.090 1.00 1.83 O ATOM 361 OD2 ASP A 23 1.126 8.235 9.033 1.00 1.41 O ATOM 0 H ASP A 23 -1.675 5.451 8.335 1.00 0.84 H new ATOM 0 HA ASP A 23 -2.122 8.250 8.838 1.00 1.06 H new ATOM 0 HB2 ASP A 23 -0.471 6.721 6.774 1.00 1.14 H new ATOM 0 HB3 ASP A 23 -0.375 8.450 7.046 1.00 1.14 H new ATOM 366 N GLY A 24 -3.939 6.942 6.690 1.00 1.05 N ATOM 367 CA GLY A 24 -4.921 7.170 5.650 1.00 1.21 C ATOM 368 C GLY A 24 -4.390 6.797 4.288 1.00 1.09 C ATOM 369 O GLY A 24 -5.091 6.900 3.286 1.00 1.27 O ATOM 0 H GLY A 24 -4.047 6.062 7.194 1.00 1.05 H new ATOM 0 HA2 GLY A 24 -5.818 6.588 5.863 1.00 1.21 H new ATOM 0 HA3 GLY A 24 -5.215 8.220 5.651 1.00 1.21 H new ATOM 373 N LYS A 25 -3.143 6.350 4.267 1.00 0.85 N ATOM 374 CA LYS A 25 -2.475 5.977 3.037 1.00 0.76 C ATOM 375 C LYS A 25 -2.270 4.477 3.026 1.00 0.55 C ATOM 376 O LYS A 25 -2.426 3.820 4.055 1.00 0.49 O ATOM 377 CB LYS A 25 -1.129 6.682 2.929 1.00 0.92 C ATOM 378 CG LYS A 25 -1.201 8.175 3.213 1.00 1.38 C ATOM 379 CD LYS A 25 0.178 8.742 3.472 1.00 1.95 C ATOM 380 CE LYS A 25 0.121 10.187 3.949 1.00 2.74 C ATOM 381 NZ LYS A 25 -0.338 11.114 2.883 1.00 3.23 N ATOM 0 H LYS A 25 -2.570 6.237 5.103 1.00 0.85 H new ATOM 0 HA LYS A 25 -3.090 6.275 2.188 1.00 0.76 H new ATOM 0 HB2 LYS A 25 -0.429 6.221 3.626 1.00 0.92 H new ATOM 0 HB3 LYS A 25 -0.727 6.530 1.927 1.00 0.92 H new ATOM 0 HG2 LYS A 25 -1.657 8.689 2.367 1.00 1.38 H new ATOM 0 HG3 LYS A 25 -1.841 8.355 4.077 1.00 1.38 H new ATOM 0 HD2 LYS A 25 0.686 8.133 4.220 1.00 1.95 H new ATOM 0 HD3 LYS A 25 0.771 8.685 2.559 1.00 1.95 H new ATOM 0 HE2 LYS A 25 -0.551 10.259 4.804 1.00 2.74 H new ATOM 0 HE3 LYS A 25 1.109 10.493 4.293 1.00 2.74 H new ATOM 0 HZ1 LYS A 25 -0.361 12.085 3.254 1.00 3.23 H new ATOM 0 HZ2 LYS A 25 0.317 11.067 2.076 1.00 3.23 H new ATOM 0 HZ3 LYS A 25 -1.292 10.840 2.571 1.00 3.23 H new ATOM 395 N MET A 26 -1.906 3.927 1.883 1.00 0.53 N ATOM 396 CA MET A 26 -1.774 2.490 1.771 1.00 0.43 C ATOM 397 C MET A 26 -0.412 2.105 1.248 1.00 0.50 C ATOM 398 O MET A 26 0.085 2.683 0.281 1.00 0.90 O ATOM 399 CB MET A 26 -2.851 1.927 0.852 1.00 0.52 C ATOM 400 CG MET A 26 -4.216 2.519 1.105 1.00 0.54 C ATOM 401 SD MET A 26 -5.519 1.667 0.211 1.00 0.84 S ATOM 402 CE MET A 26 -6.871 2.799 0.491 1.00 1.06 C ATOM 0 H MET A 26 -1.699 4.447 1.030 1.00 0.53 H new ATOM 0 HA MET A 26 -1.894 2.069 2.769 1.00 0.43 H new ATOM 0 HB2 MET A 26 -2.568 2.112 -0.184 1.00 0.52 H new ATOM 0 HB3 MET A 26 -2.901 0.846 0.981 1.00 0.52 H new ATOM 0 HG2 MET A 26 -4.431 2.483 2.173 1.00 0.54 H new ATOM 0 HG3 MET A 26 -4.211 3.570 0.816 1.00 0.54 H new ATOM 0 HE1 MET A 26 -7.587 2.721 -0.327 1.00 1.06 H new ATOM 0 HE2 MET A 26 -7.365 2.550 1.430 1.00 1.06 H new ATOM 0 HE3 MET A 26 -6.488 3.818 0.541 1.00 1.06 H new ATOM 412 N GLY A 27 0.182 1.128 1.898 1.00 0.39 N ATOM 413 CA GLY A 27 1.456 0.617 1.474 1.00 0.45 C ATOM 414 C GLY A 27 1.299 -0.468 0.449 1.00 0.37 C ATOM 415 O GLY A 27 0.955 -1.605 0.776 1.00 0.42 O ATOM 0 H GLY A 27 -0.204 0.673 2.726 1.00 0.39 H new ATOM 0 HA2 GLY A 27 2.055 1.428 1.059 1.00 0.45 H new ATOM 0 HA3 GLY A 27 1.999 0.229 2.336 1.00 0.45 H new ATOM 419 N MET A 28 1.536 -0.113 -0.796 1.00 0.45 N ATOM 420 CA MET A 28 1.414 -1.057 -1.878 1.00 0.48 C ATOM 421 C MET A 28 2.651 -1.934 -1.961 1.00 0.46 C ATOM 422 O MET A 28 3.759 -1.439 -2.151 1.00 0.57 O ATOM 423 CB MET A 28 1.204 -0.338 -3.200 1.00 0.62 C ATOM 424 CG MET A 28 1.094 -1.293 -4.362 1.00 0.73 C ATOM 425 SD MET A 28 -0.569 -1.931 -4.643 1.00 0.76 S ATOM 426 CE MET A 28 -1.021 -2.658 -3.073 1.00 0.41 C ATOM 0 H MET A 28 1.815 0.826 -1.081 1.00 0.45 H new ATOM 0 HA MET A 28 0.546 -1.685 -1.680 1.00 0.48 H new ATOM 0 HB2 MET A 28 0.298 0.266 -3.142 1.00 0.62 H new ATOM 0 HB3 MET A 28 2.034 0.347 -3.374 1.00 0.62 H new ATOM 0 HG2 MET A 28 1.434 -0.788 -5.266 1.00 0.73 H new ATOM 0 HG3 MET A 28 1.769 -2.132 -4.193 1.00 0.73 H new ATOM 0 HE1 MET A 28 -1.891 -3.301 -3.207 1.00 0.41 H new ATOM 0 HE2 MET A 28 -0.188 -3.250 -2.693 1.00 0.41 H new ATOM 0 HE3 MET A 28 -1.259 -1.868 -2.361 1.00 0.41 H new ATOM 436 N GLU A 29 2.450 -3.230 -1.817 1.00 0.41 N ATOM 437 CA GLU A 29 3.538 -4.181 -1.839 1.00 0.45 C ATOM 438 C GLU A 29 3.005 -5.493 -2.380 1.00 0.50 C ATOM 439 O GLU A 29 1.812 -5.602 -2.672 1.00 0.80 O ATOM 440 CB GLU A 29 4.061 -4.366 -0.416 1.00 0.52 C ATOM 441 CG GLU A 29 5.553 -4.586 -0.316 1.00 0.90 C ATOM 442 CD GLU A 29 6.057 -4.383 1.094 1.00 1.66 C ATOM 443 OE1 GLU A 29 5.487 -4.997 2.024 1.00 2.22 O ATOM 444 OE2 GLU A 29 7.017 -3.612 1.279 1.00 2.06 O ATOM 0 H GLU A 29 1.530 -3.649 -1.682 1.00 0.41 H new ATOM 0 HA GLU A 29 4.354 -3.829 -2.471 1.00 0.45 H new ATOM 0 HB2 GLU A 29 3.797 -3.486 0.171 1.00 0.52 H new ATOM 0 HB3 GLU A 29 3.551 -5.216 0.037 1.00 0.52 H new ATOM 0 HG2 GLU A 29 5.794 -5.596 -0.646 1.00 0.90 H new ATOM 0 HG3 GLU A 29 6.068 -3.899 -0.988 1.00 0.90 H new ATOM 451 N ASN A 30 3.854 -6.483 -2.552 1.00 0.49 N ATOM 452 CA ASN A 30 3.344 -7.791 -2.894 1.00 0.57 C ATOM 453 C ASN A 30 2.983 -8.531 -1.613 1.00 0.57 C ATOM 454 O ASN A 30 3.177 -8.004 -0.516 1.00 0.72 O ATOM 455 CB ASN A 30 4.315 -8.587 -3.774 1.00 0.74 C ATOM 456 CG ASN A 30 5.615 -8.988 -3.101 1.00 0.87 C ATOM 457 OD1 ASN A 30 5.692 -9.204 -1.890 1.00 1.56 O ATOM 458 ND2 ASN A 30 6.655 -9.103 -3.904 1.00 1.08 N ATOM 0 H ASN A 30 4.868 -6.413 -2.464 1.00 0.49 H new ATOM 0 HA ASN A 30 2.445 -7.671 -3.499 1.00 0.57 H new ATOM 0 HB2 ASN A 30 3.810 -9.489 -4.121 1.00 0.74 H new ATOM 0 HB3 ASN A 30 4.550 -7.993 -4.658 1.00 0.74 H new ATOM 0 HD21 ASN A 30 7.562 -9.379 -3.528 1.00 1.08 H new ATOM 0 HD22 ASN A 30 6.552 -8.916 -4.901 1.00 1.08 H new ATOM 465 N LYS A 31 2.464 -9.736 -1.743 1.00 0.60 N ATOM 466 CA LYS A 31 1.909 -10.447 -0.599 1.00 0.67 C ATOM 467 C LYS A 31 2.992 -10.910 0.383 1.00 0.81 C ATOM 468 O LYS A 31 2.688 -11.271 1.520 1.00 0.99 O ATOM 469 CB LYS A 31 1.069 -11.630 -1.094 1.00 0.82 C ATOM 470 CG LYS A 31 1.868 -12.657 -1.872 1.00 0.89 C ATOM 471 CD LYS A 31 2.513 -13.666 -0.945 1.00 1.58 C ATOM 472 CE LYS A 31 1.582 -14.834 -0.650 1.00 2.00 C ATOM 473 NZ LYS A 31 1.038 -15.439 -1.898 1.00 2.72 N ATOM 0 H LYS A 31 2.413 -10.246 -2.625 1.00 0.60 H new ATOM 0 HA LYS A 31 1.272 -9.756 -0.047 1.00 0.67 H new ATOM 0 HB2 LYS A 31 0.602 -12.117 -0.238 1.00 0.82 H new ATOM 0 HB3 LYS A 31 0.263 -11.254 -1.725 1.00 0.82 H new ATOM 0 HG2 LYS A 31 1.215 -13.172 -2.577 1.00 0.89 H new ATOM 0 HG3 LYS A 31 2.637 -12.155 -2.459 1.00 0.89 H new ATOM 0 HD2 LYS A 31 3.433 -14.039 -1.396 1.00 1.58 H new ATOM 0 HD3 LYS A 31 2.791 -13.177 -0.011 1.00 1.58 H new ATOM 0 HE2 LYS A 31 2.121 -15.593 -0.083 1.00 2.00 H new ATOM 0 HE3 LYS A 31 0.758 -14.493 -0.023 1.00 2.00 H new ATOM 0 HZ1 LYS A 31 0.825 -16.444 -1.733 1.00 2.72 H new ATOM 0 HZ2 LYS A 31 0.167 -14.942 -2.174 1.00 2.72 H new ATOM 0 HZ3 LYS A 31 1.741 -15.355 -2.660 1.00 2.72 H new ATOM 487 N PHE A 32 4.248 -10.905 -0.057 1.00 0.88 N ATOM 488 CA PHE A 32 5.353 -11.339 0.798 1.00 1.15 C ATOM 489 C PHE A 32 5.883 -10.187 1.628 1.00 1.25 C ATOM 490 O PHE A 32 6.429 -10.390 2.710 1.00 1.58 O ATOM 491 CB PHE A 32 6.506 -11.917 -0.030 1.00 1.33 C ATOM 492 CG PHE A 32 6.128 -13.118 -0.840 1.00 1.42 C ATOM 493 CD1 PHE A 32 5.985 -14.358 -0.240 1.00 1.57 C ATOM 494 CD2 PHE A 32 5.915 -13.006 -2.204 1.00 1.55 C ATOM 495 CE1 PHE A 32 5.635 -15.466 -0.987 1.00 1.72 C ATOM 496 CE2 PHE A 32 5.566 -14.110 -2.955 1.00 1.79 C ATOM 497 CZ PHE A 32 5.430 -15.349 -2.336 1.00 1.84 C ATOM 0 H PHE A 32 4.526 -10.608 -0.992 1.00 0.88 H new ATOM 0 HA PHE A 32 4.958 -12.113 1.455 1.00 1.15 H new ATOM 0 HB2 PHE A 32 6.883 -11.144 -0.699 1.00 1.33 H new ATOM 0 HB3 PHE A 32 7.323 -12.185 0.640 1.00 1.33 H new ATOM 0 HD1 PHE A 32 6.149 -14.460 0.823 1.00 1.57 H new ATOM 0 HD2 PHE A 32 6.023 -12.045 -2.685 1.00 1.55 H new ATOM 0 HE1 PHE A 32 5.523 -16.427 -0.506 1.00 1.72 H new ATOM 0 HE2 PHE A 32 5.399 -14.013 -4.018 1.00 1.79 H new ATOM 0 HZ PHE A 32 5.163 -16.218 -2.919 1.00 1.84 H new ATOM 507 N GLY A 33 5.730 -8.980 1.114 1.00 1.02 N ATOM 508 CA GLY A 33 6.324 -7.837 1.759 1.00 1.13 C ATOM 509 C GLY A 33 7.557 -7.394 1.019 1.00 1.18 C ATOM 510 O GLY A 33 8.461 -6.780 1.586 1.00 1.33 O ATOM 0 H GLY A 33 5.206 -8.773 0.264 1.00 1.02 H new ATOM 0 HA2 GLY A 33 5.604 -7.020 1.799 1.00 1.13 H new ATOM 0 HA3 GLY A 33 6.581 -8.086 2.789 1.00 1.13 H new ATOM 514 N LYS A 34 7.604 -7.756 -0.253 1.00 1.09 N ATOM 515 CA LYS A 34 8.640 -7.292 -1.148 1.00 1.16 C ATOM 516 C LYS A 34 8.135 -6.068 -1.885 1.00 1.09 C ATOM 517 O LYS A 34 7.055 -6.104 -2.485 1.00 1.06 O ATOM 518 CB LYS A 34 9.023 -8.387 -2.138 1.00 1.21 C ATOM 519 CG LYS A 34 9.663 -9.606 -1.501 1.00 1.70 C ATOM 520 CD LYS A 34 10.989 -9.260 -0.850 1.00 1.87 C ATOM 521 CE LYS A 34 11.692 -10.498 -0.318 1.00 1.99 C ATOM 522 NZ LYS A 34 10.993 -11.097 0.850 1.00 2.39 N ATOM 0 H LYS A 34 6.924 -8.379 -0.689 1.00 1.09 H new ATOM 0 HA LYS A 34 9.529 -7.034 -0.573 1.00 1.16 H new ATOM 0 HB2 LYS A 34 8.130 -8.700 -2.679 1.00 1.21 H new ATOM 0 HB3 LYS A 34 9.712 -7.971 -2.873 1.00 1.21 H new ATOM 0 HG2 LYS A 34 8.988 -10.025 -0.755 1.00 1.70 H new ATOM 0 HG3 LYS A 34 9.817 -10.375 -2.258 1.00 1.70 H new ATOM 0 HD2 LYS A 34 11.631 -8.760 -1.575 1.00 1.87 H new ATOM 0 HD3 LYS A 34 10.822 -8.557 -0.034 1.00 1.87 H new ATOM 0 HE2 LYS A 34 11.764 -11.240 -1.113 1.00 1.99 H new ATOM 0 HE3 LYS A 34 12.711 -10.238 -0.032 1.00 1.99 H new ATOM 0 HZ1 LYS A 34 11.523 -11.927 1.183 1.00 2.39 H new ATOM 0 HZ2 LYS A 34 10.932 -10.395 1.615 1.00 2.39 H new ATOM 0 HZ3 LYS A 34 10.035 -11.388 0.569 1.00 2.39 H new ATOM 536 N SER A 35 8.908 -4.998 -1.822 1.00 1.24 N ATOM 537 CA SER A 35 8.486 -3.697 -2.329 1.00 1.24 C ATOM 538 C SER A 35 8.042 -3.779 -3.786 1.00 1.03 C ATOM 539 O SER A 35 8.840 -4.076 -4.678 1.00 1.11 O ATOM 540 CB SER A 35 9.617 -2.680 -2.178 1.00 1.52 C ATOM 541 OG SER A 35 9.150 -1.368 -2.423 1.00 2.05 O ATOM 0 H SER A 35 9.845 -5.003 -1.419 1.00 1.24 H new ATOM 0 HA SER A 35 7.629 -3.372 -1.739 1.00 1.24 H new ATOM 0 HB2 SER A 35 10.034 -2.740 -1.173 1.00 1.52 H new ATOM 0 HB3 SER A 35 10.422 -2.920 -2.872 1.00 1.52 H new ATOM 0 HG SER A 35 9.889 -0.733 -2.319 1.00 2.05 H new ATOM 547 N MET A 36 6.765 -3.511 -4.011 1.00 0.86 N ATOM 548 CA MET A 36 6.184 -3.560 -5.338 1.00 0.70 C ATOM 549 C MET A 36 5.575 -2.207 -5.681 1.00 0.69 C ATOM 550 O MET A 36 5.018 -1.526 -4.821 1.00 0.94 O ATOM 551 CB MET A 36 5.140 -4.681 -5.404 1.00 0.58 C ATOM 552 CG MET A 36 4.477 -4.839 -6.761 1.00 0.87 C ATOM 553 SD MET A 36 3.004 -3.817 -6.954 1.00 0.90 S ATOM 554 CE MET A 36 2.011 -4.450 -5.610 1.00 0.45 C ATOM 0 H MET A 36 6.105 -3.254 -3.277 1.00 0.86 H new ATOM 0 HA MET A 36 6.958 -3.777 -6.074 1.00 0.70 H new ATOM 0 HB2 MET A 36 5.618 -5.623 -5.134 1.00 0.58 H new ATOM 0 HB3 MET A 36 4.370 -4.489 -4.657 1.00 0.58 H new ATOM 0 HG2 MET A 36 5.194 -4.583 -7.541 1.00 0.87 H new ATOM 0 HG3 MET A 36 4.208 -5.885 -6.907 1.00 0.87 H new ATOM 0 HE1 MET A 36 0.956 -4.282 -5.827 1.00 0.45 H new ATOM 0 HE2 MET A 36 2.193 -5.519 -5.495 1.00 0.45 H new ATOM 0 HE3 MET A 36 2.278 -3.936 -4.687 1.00 0.45 H new ATOM 564 N ASN A 37 5.688 -1.824 -6.938 1.00 0.61 N ATOM 565 CA ASN A 37 5.319 -0.485 -7.372 1.00 0.63 C ATOM 566 C ASN A 37 4.040 -0.483 -8.207 1.00 0.51 C ATOM 567 O ASN A 37 3.953 -1.145 -9.241 1.00 0.64 O ATOM 568 CB ASN A 37 6.480 0.139 -8.158 1.00 0.87 C ATOM 569 CG ASN A 37 7.164 -0.863 -9.070 1.00 1.13 C ATOM 570 OD1 ASN A 37 6.793 -1.025 -10.229 1.00 1.92 O ATOM 571 ND2 ASN A 37 8.172 -1.549 -8.541 1.00 1.15 N ATOM 0 H ASN A 37 6.035 -2.425 -7.685 1.00 0.61 H new ATOM 0 HA ASN A 37 5.117 0.113 -6.484 1.00 0.63 H new ATOM 0 HB2 ASN A 37 6.106 0.972 -8.753 1.00 0.87 H new ATOM 0 HB3 ASN A 37 7.210 0.548 -7.460 1.00 0.87 H new ATOM 0 HD21 ASN A 37 8.669 -2.240 -9.103 1.00 1.15 H new ATOM 0 HD22 ASN A 37 8.449 -1.384 -7.573 1.00 1.15 H new ATOM 578 N MET A 38 3.047 0.261 -7.732 1.00 0.50 N ATOM 579 CA MET A 38 1.811 0.479 -8.475 1.00 0.52 C ATOM 580 C MET A 38 1.615 1.967 -8.730 1.00 0.58 C ATOM 581 O MET A 38 1.644 2.766 -7.791 1.00 0.63 O ATOM 582 CB MET A 38 0.591 -0.069 -7.715 1.00 0.54 C ATOM 583 CG MET A 38 -0.733 0.502 -8.225 1.00 0.74 C ATOM 584 SD MET A 38 -2.198 -0.252 -7.486 1.00 0.73 S ATOM 585 CE MET A 38 -2.051 -1.932 -8.094 1.00 0.76 C ATOM 0 H MET A 38 3.075 0.728 -6.826 1.00 0.50 H new ATOM 0 HA MET A 38 1.895 -0.055 -9.421 1.00 0.52 H new ATOM 0 HB2 MET A 38 0.571 -1.155 -7.805 1.00 0.54 H new ATOM 0 HB3 MET A 38 0.696 0.161 -6.655 1.00 0.54 H new ATOM 0 HG2 MET A 38 -0.752 1.574 -8.030 1.00 0.74 H new ATOM 0 HG3 MET A 38 -0.778 0.374 -9.306 1.00 0.74 H new ATOM 0 HE1 MET A 38 -2.929 -2.181 -8.690 1.00 0.76 H new ATOM 0 HE2 MET A 38 -1.157 -2.019 -8.711 1.00 0.76 H new ATOM 0 HE3 MET A 38 -1.978 -2.619 -7.251 1.00 0.76 H new ATOM 595 N PRO A 39 1.434 2.356 -10.000 1.00 0.67 N ATOM 596 CA PRO A 39 1.079 3.731 -10.356 1.00 0.79 C ATOM 597 C PRO A 39 -0.270 4.113 -9.759 1.00 0.70 C ATOM 598 O PRO A 39 -1.241 3.353 -9.855 1.00 0.79 O ATOM 599 CB PRO A 39 1.006 3.712 -11.889 1.00 0.99 C ATOM 600 CG PRO A 39 0.850 2.275 -12.254 1.00 1.06 C ATOM 601 CD PRO A 39 1.572 1.499 -11.189 1.00 0.75 C ATOM 0 HA PRO A 39 1.796 4.459 -9.978 1.00 0.79 H new ATOM 0 HB2 PRO A 39 0.165 4.304 -12.251 1.00 0.99 H new ATOM 0 HB3 PRO A 39 1.908 4.135 -12.332 1.00 0.99 H new ATOM 0 HG2 PRO A 39 -0.203 1.995 -12.296 1.00 1.06 H new ATOM 0 HG3 PRO A 39 1.273 2.074 -13.238 1.00 1.06 H new ATOM 0 HD2 PRO A 39 1.125 0.517 -11.032 1.00 0.75 H new ATOM 0 HD3 PRO A 39 2.618 1.335 -11.449 1.00 0.75 H new ATOM 609 N GLU A 40 -0.327 5.273 -9.123 1.00 0.75 N ATOM 610 CA GLU A 40 -1.547 5.707 -8.467 1.00 0.81 C ATOM 611 C GLU A 40 -2.638 5.991 -9.505 1.00 0.68 C ATOM 612 O GLU A 40 -2.479 6.816 -10.406 1.00 0.79 O ATOM 613 CB GLU A 40 -1.296 6.927 -7.557 1.00 1.09 C ATOM 614 CG GLU A 40 -0.986 8.232 -8.275 1.00 1.50 C ATOM 615 CD GLU A 40 0.324 8.206 -9.037 1.00 2.02 C ATOM 616 OE1 GLU A 40 1.381 8.113 -8.388 1.00 2.41 O ATOM 617 OE2 GLU A 40 0.301 8.294 -10.280 1.00 2.58 O ATOM 0 H GLU A 40 0.453 5.926 -9.048 1.00 0.75 H new ATOM 0 HA GLU A 40 -1.895 4.899 -7.823 1.00 0.81 H new ATOM 0 HB2 GLU A 40 -2.176 7.078 -6.931 1.00 1.09 H new ATOM 0 HB3 GLU A 40 -0.466 6.695 -6.889 1.00 1.09 H new ATOM 0 HG2 GLU A 40 -1.796 8.457 -8.968 1.00 1.50 H new ATOM 0 HG3 GLU A 40 -0.957 9.041 -7.545 1.00 1.50 H new ATOM 624 N GLY A 41 -3.745 5.288 -9.363 1.00 0.68 N ATOM 625 CA GLY A 41 -4.813 5.350 -10.334 1.00 0.66 C ATOM 626 C GLY A 41 -5.350 3.973 -10.654 1.00 0.58 C ATOM 627 O GLY A 41 -6.497 3.829 -11.077 1.00 0.76 O ATOM 0 H GLY A 41 -3.926 4.664 -8.577 1.00 0.68 H new ATOM 0 HA2 GLY A 41 -5.619 5.976 -9.951 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -4.449 5.821 -11.247 1.00 0.66 H new ATOM 631 N LYS A 42 -4.514 2.959 -10.446 1.00 0.50 N ATOM 632 CA LYS A 42 -4.918 1.573 -10.652 1.00 0.47 C ATOM 633 C LYS A 42 -6.073 1.195 -9.739 1.00 0.40 C ATOM 634 O LYS A 42 -6.166 1.670 -8.601 1.00 0.43 O ATOM 635 CB LYS A 42 -3.759 0.614 -10.386 1.00 0.58 C ATOM 636 CG LYS A 42 -2.978 0.198 -11.620 1.00 0.78 C ATOM 637 CD LYS A 42 -2.252 -1.113 -11.360 1.00 1.21 C ATOM 638 CE LYS A 42 -1.528 -1.632 -12.586 1.00 1.43 C ATOM 639 NZ LYS A 42 -1.142 -3.061 -12.422 1.00 2.29 N ATOM 0 H LYS A 42 -3.550 3.073 -10.134 1.00 0.50 H new ATOM 0 HA LYS A 42 -5.231 1.489 -11.693 1.00 0.47 H new ATOM 0 HB2 LYS A 42 -3.073 1.083 -9.681 1.00 0.58 H new ATOM 0 HB3 LYS A 42 -4.151 -0.281 -9.903 1.00 0.58 H new ATOM 0 HG2 LYS A 42 -3.654 0.087 -12.468 1.00 0.78 H new ATOM 0 HG3 LYS A 42 -2.260 0.974 -11.885 1.00 0.78 H new ATOM 0 HD2 LYS A 42 -1.535 -0.972 -10.551 1.00 1.21 H new ATOM 0 HD3 LYS A 42 -2.970 -1.861 -11.023 1.00 1.21 H new ATOM 0 HE2 LYS A 42 -2.168 -1.524 -13.462 1.00 1.43 H new ATOM 0 HE3 LYS A 42 -0.637 -1.031 -12.766 1.00 1.43 H new ATOM 0 HZ1 LYS A 42 -0.648 -3.388 -13.277 1.00 2.29 H new ATOM 0 HZ2 LYS A 42 -0.512 -3.158 -11.600 1.00 2.29 H new ATOM 0 HZ3 LYS A 42 -1.996 -3.636 -12.274 1.00 2.29 H new ATOM 653 N VAL A 43 -6.937 0.328 -10.234 1.00 0.42 N ATOM 654 CA VAL A 43 -8.053 -0.171 -9.453 1.00 0.41 C ATOM 655 C VAL A 43 -7.643 -1.438 -8.712 1.00 0.39 C ATOM 656 O VAL A 43 -7.383 -2.474 -9.326 1.00 0.54 O ATOM 657 CB VAL A 43 -9.288 -0.468 -10.332 1.00 0.46 C ATOM 658 CG1 VAL A 43 -10.458 -0.939 -9.476 1.00 0.50 C ATOM 659 CG2 VAL A 43 -9.674 0.759 -11.145 1.00 0.51 C ATOM 0 H VAL A 43 -6.886 -0.047 -11.181 1.00 0.42 H new ATOM 0 HA VAL A 43 -8.327 0.608 -8.741 1.00 0.41 H new ATOM 0 HB VAL A 43 -9.030 -1.269 -11.025 1.00 0.46 H new ATOM 0 HG11 VAL A 43 -11.317 -1.143 -10.115 1.00 0.50 H new ATOM 0 HG12 VAL A 43 -10.177 -1.848 -8.945 1.00 0.50 H new ATOM 0 HG13 VAL A 43 -10.717 -0.163 -8.756 1.00 0.50 H new ATOM 0 HG21 VAL A 43 -10.546 0.530 -11.758 1.00 0.51 H new ATOM 0 HG22 VAL A 43 -9.910 1.582 -10.471 1.00 0.51 H new ATOM 0 HG23 VAL A 43 -8.843 1.045 -11.789 1.00 0.51 H new ATOM 669 N MET A 44 -7.560 -1.341 -7.399 1.00 0.31 N ATOM 670 CA MET A 44 -7.200 -2.472 -6.564 1.00 0.31 C ATOM 671 C MET A 44 -8.444 -3.198 -6.116 1.00 0.29 C ATOM 672 O MET A 44 -9.174 -2.717 -5.253 1.00 0.40 O ATOM 673 CB MET A 44 -6.413 -2.003 -5.346 1.00 0.39 C ATOM 674 CG MET A 44 -5.192 -1.203 -5.722 1.00 0.49 C ATOM 675 SD MET A 44 -4.076 -0.938 -4.347 1.00 0.59 S ATOM 676 CE MET A 44 -4.906 0.361 -3.437 1.00 0.69 C ATOM 0 H MET A 44 -7.739 -0.480 -6.882 1.00 0.31 H new ATOM 0 HA MET A 44 -6.577 -3.150 -7.147 1.00 0.31 H new ATOM 0 HB2 MET A 44 -7.059 -1.397 -4.711 1.00 0.39 H new ATOM 0 HB3 MET A 44 -6.109 -2.869 -4.758 1.00 0.39 H new ATOM 0 HG2 MET A 44 -4.659 -1.718 -6.521 1.00 0.49 H new ATOM 0 HG3 MET A 44 -5.505 -0.238 -6.119 1.00 0.49 H new ATOM 0 HE1 MET A 44 -4.182 1.122 -3.147 1.00 0.69 H new ATOM 0 HE2 MET A 44 -5.674 0.811 -4.065 1.00 0.69 H new ATOM 0 HE3 MET A 44 -5.368 -0.059 -2.543 1.00 0.69 H new ATOM 686 N GLU A 45 -8.701 -4.336 -6.719 1.00 0.32 N ATOM 687 CA GLU A 45 -9.851 -5.124 -6.347 1.00 0.29 C ATOM 688 C GLU A 45 -9.441 -6.241 -5.410 1.00 0.27 C ATOM 689 O GLU A 45 -8.635 -7.112 -5.759 1.00 0.35 O ATOM 690 CB GLU A 45 -10.545 -5.672 -7.584 1.00 0.39 C ATOM 691 CG GLU A 45 -11.830 -6.424 -7.287 1.00 0.39 C ATOM 692 CD GLU A 45 -12.444 -7.029 -8.533 1.00 0.52 C ATOM 693 OE1 GLU A 45 -12.221 -6.491 -9.633 1.00 0.75 O ATOM 694 OE2 GLU A 45 -13.165 -8.041 -8.412 1.00 0.73 O ATOM 0 H GLU A 45 -8.132 -4.734 -7.466 1.00 0.32 H new ATOM 0 HA GLU A 45 -10.560 -4.484 -5.822 1.00 0.29 H new ATOM 0 HB2 GLU A 45 -10.767 -4.846 -8.260 1.00 0.39 H new ATOM 0 HB3 GLU A 45 -9.859 -6.337 -8.108 1.00 0.39 H new ATOM 0 HG2 GLU A 45 -11.627 -7.214 -6.564 1.00 0.39 H new ATOM 0 HG3 GLU A 45 -12.547 -5.745 -6.824 1.00 0.39 H new ATOM 701 N THR A 46 -9.978 -6.179 -4.209 1.00 0.22 N ATOM 702 CA THR A 46 -9.715 -7.167 -3.182 1.00 0.26 C ATOM 703 C THR A 46 -10.304 -8.513 -3.595 1.00 0.31 C ATOM 704 O THR A 46 -11.134 -8.570 -4.506 1.00 0.31 O ATOM 705 CB THR A 46 -10.341 -6.714 -1.854 1.00 0.32 C ATOM 706 OG1 THR A 46 -11.763 -6.666 -1.996 1.00 0.37 O ATOM 707 CG2 THR A 46 -9.833 -5.337 -1.468 1.00 0.33 C ATOM 0 H THR A 46 -10.613 -5.437 -3.916 1.00 0.22 H new ATOM 0 HA THR A 46 -8.638 -7.272 -3.055 1.00 0.26 H new ATOM 0 HB THR A 46 -10.064 -7.424 -1.075 1.00 0.32 H new ATOM 0 HG1 THR A 46 -12.174 -6.509 -1.120 1.00 0.37 H new ATOM 0 HG21 THR A 46 -10.287 -5.033 -0.525 1.00 0.33 H new ATOM 0 HG22 THR A 46 -8.749 -5.367 -1.356 1.00 0.33 H new ATOM 0 HG23 THR A 46 -10.097 -4.621 -2.246 1.00 0.33 H new ATOM 715 N ARG A 47 -9.900 -9.596 -2.941 1.00 0.46 N ATOM 716 CA ARG A 47 -10.447 -10.909 -3.271 1.00 0.55 C ATOM 717 C ARG A 47 -11.876 -11.060 -2.749 1.00 0.48 C ATOM 718 O ARG A 47 -12.476 -12.130 -2.857 1.00 0.53 O ATOM 719 CB ARG A 47 -9.564 -12.029 -2.727 1.00 0.82 C ATOM 720 CG ARG A 47 -8.192 -12.089 -3.377 1.00 1.00 C ATOM 721 CD ARG A 47 -7.449 -13.354 -2.985 1.00 0.98 C ATOM 722 NE ARG A 47 -8.093 -14.551 -3.524 1.00 1.56 N ATOM 723 CZ ARG A 47 -7.846 -15.792 -3.110 1.00 2.17 C ATOM 724 NH1 ARG A 47 -7.031 -16.012 -2.085 1.00 2.46 N ATOM 725 NH2 ARG A 47 -8.449 -16.812 -3.708 1.00 3.05 N ATOM 0 H ARG A 47 -9.208 -9.594 -2.192 1.00 0.46 H new ATOM 0 HA ARG A 47 -10.469 -10.987 -4.358 1.00 0.55 H new ATOM 0 HB2 ARG A 47 -9.442 -11.895 -1.652 1.00 0.82 H new ATOM 0 HB3 ARG A 47 -10.069 -12.983 -2.875 1.00 0.82 H new ATOM 0 HG2 ARG A 47 -8.299 -12.049 -4.461 1.00 1.00 H new ATOM 0 HG3 ARG A 47 -7.609 -11.216 -3.082 1.00 1.00 H new ATOM 0 HD2 ARG A 47 -6.422 -13.299 -3.347 1.00 0.98 H new ATOM 0 HD3 ARG A 47 -7.401 -13.425 -1.898 1.00 0.98 H new ATOM 0 HE ARG A 47 -8.779 -14.427 -4.269 1.00 1.56 H new ATOM 0 HH11 ARG A 47 -6.588 -15.227 -1.608 1.00 2.46 H new ATOM 0 HH12 ARG A 47 -6.848 -16.966 -1.775 1.00 2.46 H new ATOM 0 HH21 ARG A 47 -9.096 -16.642 -4.478 1.00 3.05 H new ATOM 0 HH22 ARG A 47 -8.266 -17.766 -3.397 1.00 3.05 H new ATOM 739 N ASP A 48 -12.417 -9.987 -2.181 1.00 0.45 N ATOM 740 CA ASP A 48 -13.807 -9.968 -1.761 1.00 0.50 C ATOM 741 C ASP A 48 -14.635 -9.102 -2.696 1.00 0.41 C ATOM 742 O ASP A 48 -15.827 -8.895 -2.478 1.00 0.54 O ATOM 743 CB ASP A 48 -13.948 -9.472 -0.323 1.00 0.63 C ATOM 744 CG ASP A 48 -13.002 -8.345 0.017 1.00 1.33 C ATOM 745 OD1 ASP A 48 -11.844 -8.626 0.367 1.00 2.02 O ATOM 746 OD2 ASP A 48 -13.415 -7.170 -0.056 1.00 1.66 O ATOM 0 H ASP A 48 -11.910 -9.120 -2.002 1.00 0.45 H new ATOM 0 HA ASP A 48 -14.179 -10.992 -1.804 1.00 0.50 H new ATOM 0 HB2 ASP A 48 -14.973 -9.138 -0.160 1.00 0.63 H new ATOM 0 HB3 ASP A 48 -13.771 -10.303 0.359 1.00 0.63 H new ATOM 751 N GLY A 49 -13.990 -8.594 -3.733 1.00 0.30 N ATOM 752 CA GLY A 49 -14.696 -7.855 -4.756 1.00 0.34 C ATOM 753 C GLY A 49 -14.823 -6.375 -4.449 1.00 0.33 C ATOM 754 O GLY A 49 -15.785 -5.730 -4.864 1.00 0.46 O ATOM 0 H GLY A 49 -12.985 -8.681 -3.885 1.00 0.30 H new ATOM 0 HA2 GLY A 49 -14.177 -7.978 -5.707 1.00 0.34 H new ATOM 0 HA3 GLY A 49 -15.692 -8.280 -4.879 1.00 0.34 H new ATOM 758 N THR A 50 -13.856 -5.835 -3.729 1.00 0.27 N ATOM 759 CA THR A 50 -13.874 -4.423 -3.379 1.00 0.30 C ATOM 760 C THR A 50 -12.939 -3.626 -4.274 1.00 0.27 C ATOM 761 O THR A 50 -11.749 -3.919 -4.363 1.00 0.27 O ATOM 762 CB THR A 50 -13.475 -4.224 -1.909 1.00 0.34 C ATOM 763 OG1 THR A 50 -14.306 -5.042 -1.075 1.00 0.41 O ATOM 764 CG2 THR A 50 -13.612 -2.765 -1.494 1.00 0.41 C ATOM 0 H THR A 50 -13.050 -6.350 -3.375 1.00 0.27 H new ATOM 0 HA THR A 50 -14.891 -4.060 -3.525 1.00 0.30 H new ATOM 0 HB THR A 50 -12.431 -4.514 -1.794 1.00 0.34 H new ATOM 0 HG1 THR A 50 -13.750 -5.691 -0.595 1.00 0.41 H new ATOM 0 HG21 THR A 50 -13.323 -2.655 -0.449 1.00 0.41 H new ATOM 0 HG22 THR A 50 -12.965 -2.147 -2.116 1.00 0.41 H new ATOM 0 HG23 THR A 50 -14.647 -2.447 -1.619 1.00 0.41 H new ATOM 772 N LYS A 51 -13.492 -2.622 -4.935 1.00 0.30 N ATOM 773 CA LYS A 51 -12.735 -1.780 -5.830 1.00 0.32 C ATOM 774 C LYS A 51 -12.134 -0.595 -5.084 1.00 0.32 C ATOM 775 O LYS A 51 -12.855 0.313 -4.666 1.00 0.41 O ATOM 776 CB LYS A 51 -13.648 -1.263 -6.931 1.00 0.41 C ATOM 777 CG LYS A 51 -14.274 -2.333 -7.801 1.00 0.58 C ATOM 778 CD LYS A 51 -13.274 -2.963 -8.748 1.00 0.63 C ATOM 779 CE LYS A 51 -13.995 -3.812 -9.778 1.00 0.91 C ATOM 780 NZ LYS A 51 -13.079 -4.341 -10.819 1.00 1.29 N ATOM 0 H LYS A 51 -14.478 -2.373 -4.862 1.00 0.30 H new ATOM 0 HA LYS A 51 -11.926 -2.372 -6.257 1.00 0.32 H new ATOM 0 HB2 LYS A 51 -14.445 -0.675 -6.475 1.00 0.41 H new ATOM 0 HB3 LYS A 51 -13.077 -0.587 -7.568 1.00 0.41 H new ATOM 0 HG2 LYS A 51 -14.707 -3.106 -7.167 1.00 0.58 H new ATOM 0 HG3 LYS A 51 -15.091 -1.898 -8.376 1.00 0.58 H new ATOM 0 HD2 LYS A 51 -12.695 -2.186 -9.247 1.00 0.63 H new ATOM 0 HD3 LYS A 51 -12.569 -3.577 -8.188 1.00 0.63 H new ATOM 0 HE2 LYS A 51 -14.489 -4.644 -9.277 1.00 0.91 H new ATOM 0 HE3 LYS A 51 -14.775 -3.217 -10.253 1.00 0.91 H new ATOM 0 HZ1 LYS A 51 -13.636 -4.707 -11.618 1.00 1.29 H new ATOM 0 HZ2 LYS A 51 -12.455 -3.579 -11.153 1.00 1.29 H new ATOM 0 HZ3 LYS A 51 -12.503 -5.108 -10.417 1.00 1.29 H new ATOM 794 N ILE A 52 -10.826 -0.608 -4.908 1.00 0.28 N ATOM 795 CA ILE A 52 -10.128 0.495 -4.265 1.00 0.30 C ATOM 796 C ILE A 52 -9.121 1.117 -5.230 1.00 0.28 C ATOM 797 O ILE A 52 -8.130 0.491 -5.587 1.00 0.34 O ATOM 798 CB ILE A 52 -9.395 0.020 -2.988 1.00 0.34 C ATOM 799 CG1 ILE A 52 -10.385 -0.627 -2.013 1.00 0.46 C ATOM 800 CG2 ILE A 52 -8.667 1.180 -2.320 1.00 0.37 C ATOM 801 CD1 ILE A 52 -9.735 -1.203 -0.771 1.00 0.44 C ATOM 0 H ILE A 52 -10.220 -1.374 -5.203 1.00 0.28 H new ATOM 0 HA ILE A 52 -10.870 1.242 -3.983 1.00 0.30 H new ATOM 0 HB ILE A 52 -8.654 -0.726 -3.276 1.00 0.34 H new ATOM 0 HG12 ILE A 52 -11.123 0.117 -1.713 1.00 0.46 H new ATOM 0 HG13 ILE A 52 -10.924 -1.421 -2.531 1.00 0.46 H new ATOM 0 HG21 ILE A 52 -8.159 0.823 -1.424 1.00 0.37 H new ATOM 0 HG22 ILE A 52 -7.934 1.596 -3.011 1.00 0.37 H new ATOM 0 HG23 ILE A 52 -9.386 1.952 -2.046 1.00 0.37 H new ATOM 0 HD11 ILE A 52 -10.500 -1.643 -0.131 1.00 0.44 H new ATOM 0 HD12 ILE A 52 -9.017 -1.971 -1.059 1.00 0.44 H new ATOM 0 HD13 ILE A 52 -9.220 -0.410 -0.229 1.00 0.44 H new ATOM 813 N ILE A 53 -9.381 2.337 -5.669 1.00 0.38 N ATOM 814 CA ILE A 53 -8.486 3.010 -6.601 1.00 0.40 C ATOM 815 C ILE A 53 -7.339 3.660 -5.843 1.00 0.43 C ATOM 816 O ILE A 53 -7.553 4.557 -5.025 1.00 0.56 O ATOM 817 CB ILE A 53 -9.212 4.081 -7.457 1.00 0.50 C ATOM 818 CG1 ILE A 53 -10.188 3.431 -8.447 1.00 0.61 C ATOM 819 CG2 ILE A 53 -8.210 4.948 -8.211 1.00 0.61 C ATOM 820 CD1 ILE A 53 -11.481 2.948 -7.821 1.00 0.85 C ATOM 0 H ILE A 53 -10.200 2.881 -5.398 1.00 0.38 H new ATOM 0 HA ILE A 53 -8.105 2.249 -7.282 1.00 0.40 H new ATOM 0 HB ILE A 53 -9.780 4.714 -6.775 1.00 0.50 H new ATOM 0 HG12 ILE A 53 -10.424 4.150 -9.232 1.00 0.61 H new ATOM 0 HG13 ILE A 53 -9.693 2.587 -8.927 1.00 0.61 H new ATOM 0 HG21 ILE A 53 -8.745 5.691 -8.803 1.00 0.61 H new ATOM 0 HG22 ILE A 53 -7.558 5.453 -7.499 1.00 0.61 H new ATOM 0 HG23 ILE A 53 -7.610 4.321 -8.871 1.00 0.61 H new ATOM 0 HD11 ILE A 53 -12.113 2.502 -8.589 1.00 0.85 H new ATOM 0 HD12 ILE A 53 -11.259 2.203 -7.057 1.00 0.85 H new ATOM 0 HD13 ILE A 53 -12.002 3.791 -7.366 1.00 0.85 H new ATOM 832 N MET A 54 -6.126 3.209 -6.127 1.00 0.45 N ATOM 833 CA MET A 54 -4.951 3.691 -5.412 1.00 0.56 C ATOM 834 C MET A 54 -4.534 5.051 -5.931 1.00 0.57 C ATOM 835 O MET A 54 -3.633 5.136 -6.741 1.00 0.87 O ATOM 836 CB MET A 54 -3.761 2.728 -5.557 1.00 0.68 C ATOM 837 CG MET A 54 -2.620 3.078 -4.614 1.00 0.74 C ATOM 838 SD MET A 54 -1.391 1.769 -4.366 1.00 0.72 S ATOM 839 CE MET A 54 -1.365 1.726 -2.577 1.00 0.88 C ATOM 0 H MET A 54 -5.929 2.512 -6.845 1.00 0.45 H new ATOM 0 HA MET A 54 -5.227 3.758 -4.360 1.00 0.56 H new ATOM 0 HB2 MET A 54 -4.094 1.709 -5.359 1.00 0.68 H new ATOM 0 HB3 MET A 54 -3.400 2.751 -6.585 1.00 0.68 H new ATOM 0 HG2 MET A 54 -2.112 3.963 -4.998 1.00 0.74 H new ATOM 0 HG3 MET A 54 -3.041 3.347 -3.645 1.00 0.74 H new ATOM 0 HE1 MET A 54 -0.342 1.579 -2.231 1.00 0.88 H new ATOM 0 HE2 MET A 54 -1.749 2.668 -2.185 1.00 0.88 H new ATOM 0 HE3 MET A 54 -1.989 0.905 -2.224 1.00 0.88 H new ATOM 849 N LYS A 55 -5.189 6.113 -5.495 1.00 0.71 N ATOM 850 CA LYS A 55 -4.834 7.439 -5.977 1.00 0.78 C ATOM 851 C LYS A 55 -5.136 8.506 -4.932 1.00 1.43 C ATOM 852 O LYS A 55 -6.093 8.385 -4.167 1.00 2.27 O ATOM 853 CB LYS A 55 -5.585 7.750 -7.279 1.00 1.18 C ATOM 854 CG LYS A 55 -4.866 8.748 -8.173 1.00 1.66 C ATOM 855 CD LYS A 55 -5.688 9.089 -9.409 1.00 2.11 C ATOM 856 CE LYS A 55 -4.885 9.920 -10.401 1.00 2.40 C ATOM 857 NZ LYS A 55 -3.857 9.107 -11.112 1.00 2.84 N ATOM 0 H LYS A 55 -5.955 6.087 -4.822 1.00 0.71 H new ATOM 0 HA LYS A 55 -3.762 7.449 -6.171 1.00 0.78 H new ATOM 0 HB2 LYS A 55 -5.736 6.823 -7.832 1.00 1.18 H new ATOM 0 HB3 LYS A 55 -6.573 8.140 -7.034 1.00 1.18 H new ATOM 0 HG2 LYS A 55 -4.660 9.658 -7.610 1.00 1.66 H new ATOM 0 HG3 LYS A 55 -3.904 8.337 -8.478 1.00 1.66 H new ATOM 0 HD2 LYS A 55 -6.023 8.170 -9.890 1.00 2.11 H new ATOM 0 HD3 LYS A 55 -6.582 9.638 -9.113 1.00 2.11 H new ATOM 0 HE2 LYS A 55 -5.561 10.366 -11.130 1.00 2.40 H new ATOM 0 HE3 LYS A 55 -4.397 10.740 -9.875 1.00 2.40 H new ATOM 0 HZ1 LYS A 55 -2.988 9.667 -11.223 1.00 2.84 H new ATOM 0 HZ2 LYS A 55 -3.649 8.251 -10.560 1.00 2.84 H new ATOM 0 HZ3 LYS A 55 -4.216 8.836 -12.049 1.00 2.84 H new ATOM 871 N GLY A 56 -4.292 9.533 -4.892 1.00 1.46 N ATOM 872 CA GLY A 56 -4.533 10.674 -4.027 1.00 2.18 C ATOM 873 C GLY A 56 -4.284 10.381 -2.563 1.00 2.19 C ATOM 874 O GLY A 56 -3.165 10.536 -2.072 1.00 2.50 O ATOM 0 H GLY A 56 -3.439 9.595 -5.448 1.00 1.46 H new ATOM 0 HA2 GLY A 56 -3.892 11.499 -4.339 1.00 2.18 H new ATOM 0 HA3 GLY A 56 -5.564 11.005 -4.154 1.00 2.18 H new ATOM 878 N ASN A 57 -5.326 9.942 -1.874 1.00 2.02 N ATOM 879 CA ASN A 57 -5.268 9.712 -0.429 1.00 2.15 C ATOM 880 C ASN A 57 -4.305 8.579 -0.059 1.00 1.68 C ATOM 881 O ASN A 57 -3.936 8.429 1.103 1.00 1.87 O ATOM 882 CB ASN A 57 -6.675 9.424 0.133 1.00 2.49 C ATOM 883 CG ASN A 57 -7.264 8.072 -0.271 1.00 2.39 C ATOM 884 OD1 ASN A 57 -7.993 7.457 0.506 1.00 2.99 O ATOM 885 ND2 ASN A 57 -7.007 7.619 -1.490 1.00 2.01 N ATOM 0 H ASN A 57 -6.233 9.735 -2.293 1.00 2.02 H new ATOM 0 HA ASN A 57 -4.884 10.626 0.024 1.00 2.15 H new ATOM 0 HB2 ASN A 57 -6.634 9.476 1.221 1.00 2.49 H new ATOM 0 HB3 ASN A 57 -7.351 10.212 -0.198 1.00 2.49 H new ATOM 0 HD21 ASN A 57 -7.418 6.740 -1.804 1.00 2.01 H new ATOM 0 HD22 ASN A 57 -6.399 8.150 -2.114 1.00 2.01 H new ATOM 892 N GLU A 58 -3.872 7.814 -1.049 1.00 1.20 N ATOM 893 CA GLU A 58 -3.025 6.649 -0.813 1.00 0.96 C ATOM 894 C GLU A 58 -1.818 6.647 -1.753 1.00 1.36 C ATOM 895 O GLU A 58 -1.314 5.595 -2.141 1.00 2.18 O ATOM 896 CB GLU A 58 -3.867 5.389 -1.001 1.00 0.98 C ATOM 897 CG GLU A 58 -4.843 5.501 -2.158 1.00 1.73 C ATOM 898 CD GLU A 58 -5.812 4.351 -2.243 1.00 2.85 C ATOM 899 OE1 GLU A 58 -5.367 3.226 -2.568 1.00 3.43 O ATOM 900 OE2 GLU A 58 -7.005 4.561 -1.969 1.00 3.54 O ATOM 0 H GLU A 58 -4.094 7.978 -2.031 1.00 1.20 H new ATOM 0 HA GLU A 58 -2.637 6.681 0.205 1.00 0.96 H new ATOM 0 HB2 GLU A 58 -3.207 4.538 -1.170 1.00 0.98 H new ATOM 0 HB3 GLU A 58 -4.420 5.187 -0.084 1.00 0.98 H new ATOM 0 HG2 GLU A 58 -5.403 6.431 -2.061 1.00 1.73 H new ATOM 0 HG3 GLU A 58 -4.282 5.562 -3.091 1.00 1.73 H new ATOM 907 N ILE A 59 -1.336 7.843 -2.073 1.00 1.30 N ATOM 908 CA ILE A 59 -0.265 8.014 -3.045 1.00 1.88 C ATOM 909 C ILE A 59 1.125 7.717 -2.452 1.00 2.09 C ATOM 910 O ILE A 59 2.091 7.529 -3.190 1.00 2.60 O ATOM 911 CB ILE A 59 -0.297 9.452 -3.620 1.00 2.49 C ATOM 912 CG1 ILE A 59 0.602 9.565 -4.851 1.00 2.94 C ATOM 913 CG2 ILE A 59 0.109 10.468 -2.559 1.00 3.01 C ATOM 914 CD1 ILE A 59 0.512 10.907 -5.547 1.00 3.35 C ATOM 0 H ILE A 59 -1.675 8.716 -1.668 1.00 1.30 H new ATOM 0 HA ILE A 59 -0.436 7.291 -3.842 1.00 1.88 H new ATOM 0 HB ILE A 59 -1.320 9.671 -3.926 1.00 2.49 H new ATOM 0 HG12 ILE A 59 1.636 9.388 -4.553 1.00 2.94 H new ATOM 0 HG13 ILE A 59 0.335 8.780 -5.558 1.00 2.94 H new ATOM 0 HG21 ILE A 59 0.079 11.471 -2.985 1.00 3.01 H new ATOM 0 HG22 ILE A 59 -0.581 10.411 -1.717 1.00 3.01 H new ATOM 0 HG23 ILE A 59 1.120 10.250 -2.214 1.00 3.01 H new ATOM 0 HD11 ILE A 59 1.177 10.914 -6.411 1.00 3.35 H new ATOM 0 HD12 ILE A 59 -0.513 11.078 -5.876 1.00 3.35 H new ATOM 0 HD13 ILE A 59 0.807 11.696 -4.855 1.00 3.35 H new ATOM 926 N PHE A 60 1.220 7.661 -1.123 1.00 2.28 N ATOM 927 CA PHE A 60 2.506 7.417 -0.452 1.00 2.66 C ATOM 928 C PHE A 60 3.068 6.044 -0.824 1.00 1.77 C ATOM 929 O PHE A 60 4.185 5.934 -1.328 1.00 2.14 O ATOM 930 CB PHE A 60 2.334 7.524 1.068 1.00 3.63 C ATOM 931 CG PHE A 60 3.607 7.305 1.843 1.00 3.96 C ATOM 932 CD1 PHE A 60 4.556 8.310 1.945 1.00 4.13 C ATOM 933 CD2 PHE A 60 3.846 6.096 2.476 1.00 4.39 C ATOM 934 CE1 PHE A 60 5.719 8.115 2.663 1.00 4.56 C ATOM 935 CE2 PHE A 60 5.009 5.894 3.195 1.00 4.85 C ATOM 936 CZ PHE A 60 5.963 6.894 3.260 1.00 4.87 C ATOM 0 H PHE A 60 0.429 7.780 -0.490 1.00 2.28 H new ATOM 0 HA PHE A 60 3.215 8.175 -0.786 1.00 2.66 H new ATOM 0 HB2 PHE A 60 1.938 8.510 1.310 1.00 3.63 H new ATOM 0 HB3 PHE A 60 1.593 6.794 1.392 1.00 3.63 H new ATOM 0 HD1 PHE A 60 4.384 9.258 1.457 1.00 4.13 H new ATOM 0 HD2 PHE A 60 3.116 5.303 2.407 1.00 4.39 H new ATOM 0 HE1 PHE A 60 6.437 8.916 2.758 1.00 4.56 H new ATOM 0 HE2 PHE A 60 5.173 4.957 3.706 1.00 4.85 H new ATOM 0 HZ PHE A 60 6.896 6.720 3.776 1.00 4.87 H new ATOM 946 N ARG A 61 2.279 5.009 -0.560 1.00 1.34 N ATOM 947 CA ARG A 61 2.610 3.638 -0.936 1.00 1.41 C ATOM 948 C ARG A 61 3.741 3.038 -0.096 1.00 1.27 C ATOM 949 O ARG A 61 3.503 2.591 1.020 1.00 1.80 O ATOM 950 CB ARG A 61 2.910 3.542 -2.434 1.00 2.01 C ATOM 951 CG ARG A 61 1.666 3.687 -3.296 1.00 2.97 C ATOM 952 CD ARG A 61 2.010 4.005 -4.740 1.00 3.85 C ATOM 953 NE ARG A 61 2.506 5.370 -4.892 1.00 4.38 N ATOM 954 CZ ARG A 61 2.719 5.965 -6.066 1.00 5.08 C ATOM 955 NH1 ARG A 61 2.515 5.307 -7.203 1.00 5.37 N ATOM 956 NH2 ARG A 61 3.142 7.222 -6.099 1.00 5.75 N ATOM 0 H ARG A 61 1.386 5.097 -0.076 1.00 1.34 H new ATOM 0 HA ARG A 61 1.728 3.034 -0.721 1.00 1.41 H new ATOM 0 HB2 ARG A 61 3.627 4.316 -2.706 1.00 2.01 H new ATOM 0 HB3 ARG A 61 3.382 2.582 -2.644 1.00 2.01 H new ATOM 0 HG2 ARG A 61 1.087 2.764 -3.256 1.00 2.97 H new ATOM 0 HG3 ARG A 61 1.034 4.478 -2.891 1.00 2.97 H new ATOM 0 HD2 ARG A 61 2.763 3.303 -5.097 1.00 3.85 H new ATOM 0 HD3 ARG A 61 1.126 3.868 -5.363 1.00 3.85 H new ATOM 0 HE ARG A 61 2.702 5.903 -4.045 1.00 4.38 H new ATOM 0 HH11 ARG A 61 2.193 4.339 -7.182 1.00 5.37 H new ATOM 0 HH12 ARG A 61 2.680 5.770 -8.097 1.00 5.37 H new ATOM 0 HH21 ARG A 61 3.303 7.729 -5.229 1.00 5.75 H new ATOM 0 HH22 ARG A 61 3.306 7.681 -6.995 1.00 5.75 H new ATOM 970 N LEU A 62 4.969 3.058 -0.595 1.00 1.17 N ATOM 971 CA LEU A 62 6.024 2.259 -0.004 1.00 1.24 C ATOM 972 C LEU A 62 7.346 3.002 -0.037 1.00 1.69 C ATOM 973 O LEU A 62 7.934 3.225 -1.097 1.00 2.20 O ATOM 974 CB LEU A 62 6.162 0.919 -0.737 1.00 1.13 C ATOM 975 CG LEU A 62 6.071 -0.336 0.146 1.00 1.09 C ATOM 976 CD1 LEU A 62 7.134 -0.328 1.229 1.00 1.43 C ATOM 977 CD2 LEU A 62 4.697 -0.459 0.774 1.00 1.34 C ATOM 0 H LEU A 62 5.254 3.615 -1.401 1.00 1.17 H new ATOM 0 HA LEU A 62 5.756 2.067 1.035 1.00 1.24 H new ATOM 0 HB2 LEU A 62 5.385 0.861 -1.500 1.00 1.13 H new ATOM 0 HB3 LEU A 62 7.120 0.907 -1.256 1.00 1.13 H new ATOM 0 HG LEU A 62 6.242 -1.198 -0.499 1.00 1.09 H new ATOM 0 HD11 LEU A 62 7.042 -1.229 1.836 1.00 1.43 H new ATOM 0 HD12 LEU A 62 8.122 -0.299 0.769 1.00 1.43 H new ATOM 0 HD13 LEU A 62 7.003 0.550 1.861 1.00 1.43 H new ATOM 0 HD21 LEU A 62 4.659 -1.355 1.394 1.00 1.34 H new ATOM 0 HD22 LEU A 62 4.499 0.418 1.391 1.00 1.34 H new ATOM 0 HD23 LEU A 62 3.943 -0.528 -0.010 1.00 1.34 H new