USER MOD reduce.3.24.130724 H: found=0, std=0, add=560, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 557 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 69 GLN : amide:sc= 0.55 K(o=3,f=-12!) USER MOD Set 1.2: A 76 LYS NZ :NH3+ -175:sc= 2.5 (180deg=1.21) USER MOD Set 2.1: A 31 GLN :FLIP amide:sc= 0.253 F(o=4.2,f=5.4) USER MOD Set 2.2: A 33 TYR OH : rot 23:sc= 2.39 USER MOD Set 2.3: A 70 LYS NZ :NH3+ 175:sc= 2.74 (180deg=1.29) USER MOD Single : A 1 ALA N :NH3+ -146:sc= 1.37 (180deg=-0.413!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -56:sc= 1.15 USER MOD Single : A 11 THR OG1 : rot 180:sc=-0.00185 USER MOD Single : A 12 LYS NZ :NH3+ 178:sc= 0.914! (180deg=0.742!) USER MOD Single : A 15 SER OG : rot 129:sc= 1.26 USER MOD Single : A 24 CYS SG : rot 72:sc= -0.727 USER MOD Single : A 26 HIS : no HE2:sc= -0.0878 K(o=-0.088,f=-0.6) USER MOD Single : A 32 TYR OH : rot -78:sc= 1.29 USER MOD Single : A 52 SER OG : rot -73:sc= 0.902 USER MOD Single : A 55 TYR OH : rot 72:sc= 0.109 USER MOD Single : A 56 HIS : no HE2:sc= 0.774 K(o=0.77,f=-3.4!) USER MOD Single : A 65 LYS NZ :NH3+ -171:sc= 3.61 (180deg=3.4) USER MOD Single : A 66 SER OG : rot 104:sc= 1.2 USER MOD Single : A 67 TYR OH : rot -155:sc= 1.29 USER MOD Single : A 71 ASN : amide:sc= -1.42! C(o=-1.4!,f=-4.7!) USER MOD Single : A 77 LYS NZ :NH3+ -135:sc= 1.61 (180deg=0.502) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.310 -5.452 8.509 1.00 0.00 N ATOM 2 CA ALA A 1 -0.703 -4.414 7.671 1.00 0.00 C ATOM 3 C ALA A 1 -1.730 -3.608 6.866 1.00 0.00 C ATOM 4 O ALA A 1 -2.865 -4.053 6.683 1.00 0.00 O ATOM 5 CB ALA A 1 0.230 -3.518 8.458 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.759 -5.557 9.385 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.286 -5.181 8.744 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.316 -6.355 7.993 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.097 -4.944 6.936 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.656 -2.765 7.795 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.325 -3.027 9.257 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.032 -4.117 8.889 1.00 0.00 H new ATOM 12 N TYR A 2 -1.318 -2.435 6.370 1.00 0.00 N ATOM 13 CA TYR A 2 -2.066 -1.568 5.471 1.00 0.00 C ATOM 14 C TYR A 2 -1.298 -1.545 4.152 1.00 0.00 C ATOM 15 O TYR A 2 -0.096 -1.290 4.156 1.00 0.00 O ATOM 16 CB TYR A 2 -2.184 -0.167 6.074 1.00 0.00 C ATOM 17 CG TYR A 2 -3.542 0.109 6.681 1.00 0.00 C ATOM 18 CD1 TYR A 2 -3.920 -0.521 7.882 1.00 0.00 C ATOM 19 CD2 TYR A 2 -4.445 0.966 6.027 1.00 0.00 C ATOM 20 CE1 TYR A 2 -5.136 -0.180 8.498 1.00 0.00 C ATOM 21 CE2 TYR A 2 -5.670 1.284 6.632 1.00 0.00 C ATOM 22 CZ TYR A 2 -5.968 0.786 7.911 1.00 0.00 C ATOM 23 OH TYR A 2 -7.067 1.242 8.576 1.00 0.00 O ATOM 0 H TYR A 2 -0.402 -2.050 6.602 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.082 -1.930 5.311 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -1.419 -0.043 6.840 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -1.982 0.573 5.299 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -3.277 -1.265 8.329 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -4.196 1.379 5.061 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -5.429 -0.660 9.420 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -6.382 1.910 6.116 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.529 1.908 8.026 1.00 0.00 H new ATOM 33 N VAL A 3 -1.951 -1.911 3.047 1.00 0.00 N ATOM 34 CA VAL A 3 -1.275 -2.412 1.858 1.00 0.00 C ATOM 35 C VAL A 3 -1.890 -1.840 0.593 1.00 0.00 C ATOM 36 O VAL A 3 -3.023 -1.368 0.567 1.00 0.00 O ATOM 37 CB VAL A 3 -1.337 -3.945 1.846 1.00 0.00 C ATOM 38 CG1 VAL A 3 -0.278 -4.532 0.904 1.00 0.00 C ATOM 39 CG2 VAL A 3 -1.110 -4.526 3.243 1.00 0.00 C ATOM 0 H VAL A 3 -2.966 -1.867 2.956 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.233 -2.093 1.886 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.334 -4.214 1.498 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.344 -5.620 0.915 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.450 -4.168 -0.109 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.714 -4.226 1.236 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.161 -5.614 3.197 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.128 -4.223 3.608 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.879 -4.155 3.921 1.00 0.00 H new ATOM 49 N ILE A 4 -1.108 -1.886 -0.475 1.00 0.00 N ATOM 50 CA ILE A 4 -1.514 -1.437 -1.785 1.00 0.00 C ATOM 51 C ILE A 4 -2.691 -2.268 -2.308 1.00 0.00 C ATOM 52 O ILE A 4 -2.852 -3.425 -1.920 1.00 0.00 O ATOM 53 CB ILE A 4 -0.267 -1.555 -2.692 1.00 0.00 C ATOM 54 CG1 ILE A 4 -0.131 -0.347 -3.621 1.00 0.00 C ATOM 55 CG2 ILE A 4 -0.245 -2.857 -3.484 1.00 0.00 C ATOM 56 CD1 ILE A 4 0.335 0.884 -2.837 1.00 0.00 C ATOM 0 H ILE A 4 -0.154 -2.246 -0.447 1.00 0.00 H new ATOM 0 HA ILE A 4 -1.869 -0.407 -1.763 1.00 0.00 H new ATOM 0 HB ILE A 4 0.597 -1.569 -2.028 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.581 -0.570 -4.415 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.088 -0.140 -4.100 1.00 0.00 H new ATOM 0 HG21 ILE A 4 0.650 -2.890 -4.105 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.241 -3.702 -2.795 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.129 -2.911 -4.119 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.426 1.733 -3.514 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -0.392 1.116 -2.059 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.303 0.679 -2.380 1.00 0.00 H new ATOM 68 N THR A 5 -3.462 -1.723 -3.251 1.00 0.00 N ATOM 69 CA THR A 5 -4.307 -2.522 -4.120 1.00 0.00 C ATOM 70 C THR A 5 -4.263 -1.952 -5.536 1.00 0.00 C ATOM 71 O THR A 5 -3.759 -0.850 -5.762 1.00 0.00 O ATOM 72 CB THR A 5 -5.757 -2.570 -3.618 1.00 0.00 C ATOM 73 OG1 THR A 5 -6.295 -1.275 -3.492 1.00 0.00 O ATOM 74 CG2 THR A 5 -5.918 -3.321 -2.301 1.00 0.00 C ATOM 0 H THR A 5 -3.513 -0.720 -3.428 1.00 0.00 H new ATOM 0 HA THR A 5 -3.925 -3.543 -4.118 1.00 0.00 H new ATOM 0 HB THR A 5 -6.310 -3.125 -4.376 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.722 -0.738 -2.906 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.967 -3.316 -2.005 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.581 -4.350 -2.425 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.321 -2.835 -1.529 1.00 0.00 H new ATOM 82 N GLU A 6 -4.843 -2.729 -6.454 1.00 0.00 N ATOM 83 CA GLU A 6 -5.168 -2.403 -7.830 1.00 0.00 C ATOM 84 C GLU A 6 -5.215 -0.896 -8.140 1.00 0.00 C ATOM 85 O GLU A 6 -4.387 -0.438 -8.924 1.00 0.00 O ATOM 86 CB GLU A 6 -6.433 -3.171 -8.202 1.00 0.00 C ATOM 87 CG GLU A 6 -6.887 -3.033 -9.657 1.00 0.00 C ATOM 88 CD GLU A 6 -6.044 -3.860 -10.628 1.00 0.00 C ATOM 89 OE1 GLU A 6 -5.192 -4.643 -10.146 1.00 0.00 O ATOM 90 OE2 GLU A 6 -6.263 -3.689 -11.844 1.00 0.00 O ATOM 0 H GLU A 6 -5.118 -3.684 -6.225 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.352 -2.725 -8.476 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -6.271 -4.228 -7.990 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -7.243 -2.837 -7.554 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.930 -3.341 -9.737 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.841 -1.984 -9.948 1.00 0.00 H new ATOM 97 N PRO A 7 -6.136 -0.098 -7.564 1.00 0.00 N ATOM 98 CA PRO A 7 -6.296 1.295 -7.947 1.00 0.00 C ATOM 99 C PRO A 7 -5.028 2.154 -7.906 1.00 0.00 C ATOM 100 O PRO A 7 -5.001 3.147 -8.617 1.00 0.00 O ATOM 101 CB PRO A 7 -7.425 1.877 -7.085 1.00 0.00 C ATOM 102 CG PRO A 7 -7.659 0.829 -5.999 1.00 0.00 C ATOM 103 CD PRO A 7 -7.214 -0.470 -6.662 1.00 0.00 C ATOM 0 HA PRO A 7 -6.548 1.318 -9.007 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.141 2.837 -6.655 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.327 2.046 -7.674 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.077 1.042 -5.102 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.706 0.789 -5.698 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.873 -1.192 -5.920 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.037 -0.935 -7.205 1.00 0.00 H new ATOM 111 N CYS A 8 -3.988 1.823 -7.131 1.00 0.00 N ATOM 112 CA CYS A 8 -2.746 2.603 -7.158 1.00 0.00 C ATOM 113 C CYS A 8 -2.046 2.502 -8.526 1.00 0.00 C ATOM 114 O CYS A 8 -1.358 3.435 -8.954 1.00 0.00 O ATOM 115 CB CYS A 8 -1.834 2.122 -6.055 1.00 0.00 C ATOM 116 SG CYS A 8 -0.137 2.769 -6.077 1.00 0.00 S ATOM 0 H CYS A 8 -3.981 1.032 -6.487 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.989 3.653 -6.998 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.287 2.382 -5.098 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.786 1.034 -6.100 1.00 0.00 H new ATOM 121 N ILE A 9 -2.200 1.354 -9.203 1.00 0.00 N ATOM 122 CA ILE A 9 -1.408 0.966 -10.361 1.00 0.00 C ATOM 123 C ILE A 9 -1.325 2.093 -11.389 1.00 0.00 C ATOM 124 O ILE A 9 -2.331 2.685 -11.781 1.00 0.00 O ATOM 125 CB ILE A 9 -1.864 -0.390 -10.917 1.00 0.00 C ATOM 126 CG1 ILE A 9 -1.536 -1.452 -9.855 1.00 0.00 C ATOM 127 CG2 ILE A 9 -1.144 -0.746 -12.230 1.00 0.00 C ATOM 128 CD1 ILE A 9 -2.108 -2.825 -10.171 1.00 0.00 C ATOM 0 H ILE A 9 -2.900 0.657 -8.947 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.376 0.808 -10.047 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.931 -0.348 -11.135 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -0.454 -1.533 -9.756 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.921 -1.120 -8.891 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.497 -1.713 -12.588 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.355 0.017 -12.979 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.069 -0.794 -12.054 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.837 -3.523 -9.379 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.194 -2.759 -10.241 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.704 -3.178 -11.120 1.00 0.00 H new ATOM 140 N GLY A 10 -0.090 2.416 -11.765 1.00 0.00 N ATOM 141 CA GLY A 10 0.289 3.556 -12.570 1.00 0.00 C ATOM 142 C GLY A 10 0.867 4.677 -11.705 1.00 0.00 C ATOM 143 O GLY A 10 1.351 5.667 -12.248 1.00 0.00 O ATOM 0 H GLY A 10 0.715 1.850 -11.496 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.025 3.251 -13.314 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.580 3.925 -13.115 1.00 0.00 H new ATOM 147 N THR A 11 0.812 4.550 -10.369 1.00 0.00 N ATOM 148 CA THR A 11 1.191 5.611 -9.436 1.00 0.00 C ATOM 149 C THR A 11 0.392 6.868 -9.794 1.00 0.00 C ATOM 150 O THR A 11 0.923 7.967 -9.934 1.00 0.00 O ATOM 151 CB THR A 11 2.712 5.846 -9.466 1.00 0.00 C ATOM 152 OG1 THR A 11 3.393 4.607 -9.404 1.00 0.00 O ATOM 153 CG2 THR A 11 3.188 6.701 -8.284 1.00 0.00 C ATOM 0 H THR A 11 0.499 3.696 -9.907 1.00 0.00 H new ATOM 0 HA THR A 11 0.952 5.326 -8.411 1.00 0.00 H new ATOM 0 HB THR A 11 2.931 6.371 -10.396 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.360 4.764 -9.425 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.267 6.840 -8.347 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.694 7.672 -8.315 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.941 6.199 -7.349 1.00 0.00 H new ATOM 161 N LYS A 12 -0.909 6.679 -10.014 1.00 0.00 N ATOM 162 CA LYS A 12 -1.699 7.598 -10.825 1.00 0.00 C ATOM 163 C LYS A 12 -2.318 8.738 -10.015 1.00 0.00 C ATOM 164 O LYS A 12 -3.285 9.345 -10.478 1.00 0.00 O ATOM 165 CB LYS A 12 -2.722 6.811 -11.670 1.00 0.00 C ATOM 166 CG LYS A 12 -3.477 5.688 -10.939 1.00 0.00 C ATOM 167 CD LYS A 12 -4.351 6.167 -9.769 1.00 0.00 C ATOM 168 CE LYS A 12 -5.641 6.870 -10.218 1.00 0.00 C ATOM 169 NZ LYS A 12 -5.657 8.300 -9.861 1.00 0.00 N ATOM 0 H LYS A 12 -1.438 5.892 -9.638 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.024 8.105 -11.515 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.453 7.515 -12.068 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.201 6.376 -12.523 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.108 5.164 -11.657 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.753 4.965 -10.563 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.611 5.312 -9.145 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.771 6.850 -9.148 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.750 6.767 -11.298 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.498 6.375 -9.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.532 8.736 -10.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.614 8.400 -8.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.836 8.774 -10.289 1.00 0.00 H new ATOM 183 N ASP A 13 -1.798 9.018 -8.817 1.00 0.00 N ATOM 184 CA ASP A 13 -2.278 10.092 -7.959 1.00 0.00 C ATOM 185 C ASP A 13 -1.110 10.988 -7.561 1.00 0.00 C ATOM 186 O ASP A 13 -0.861 11.997 -8.217 1.00 0.00 O ATOM 187 CB ASP A 13 -3.001 9.528 -6.725 1.00 0.00 C ATOM 188 CG ASP A 13 -4.411 9.042 -7.016 1.00 0.00 C ATOM 189 OD1 ASP A 13 -5.110 9.705 -7.814 1.00 0.00 O ATOM 190 OD2 ASP A 13 -4.798 7.976 -6.505 1.00 0.00 O ATOM 0 H ASP A 13 -1.021 8.494 -8.415 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.003 10.692 -8.509 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.418 8.702 -6.318 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.043 10.298 -5.955 1.00 0.00 H new ATOM 195 N ALA A 14 -0.425 10.647 -6.467 1.00 0.00 N ATOM 196 CA ALA A 14 0.571 11.516 -5.863 1.00 0.00 C ATOM 197 C ALA A 14 1.684 10.686 -5.227 1.00 0.00 C ATOM 198 O ALA A 14 2.517 10.135 -5.944 1.00 0.00 O ATOM 199 CB ALA A 14 -0.126 12.466 -4.879 1.00 0.00 C ATOM 0 H ALA A 14 -0.550 9.760 -5.980 1.00 0.00 H new ATOM 0 HA ALA A 14 1.055 12.133 -6.620 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.614 13.122 -4.421 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.862 13.067 -5.413 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.625 11.885 -4.104 1.00 0.00 H new ATOM 205 N SER A 15 1.723 10.615 -3.897 1.00 0.00 N ATOM 206 CA SER A 15 2.796 9.988 -3.158 1.00 0.00 C ATOM 207 C SER A 15 2.325 9.778 -1.721 1.00 0.00 C ATOM 208 O SER A 15 1.565 10.587 -1.186 1.00 0.00 O ATOM 209 CB SER A 15 4.060 10.855 -3.252 1.00 0.00 C ATOM 210 OG SER A 15 3.762 12.228 -3.072 1.00 0.00 O ATOM 0 H SER A 15 0.992 11.002 -3.300 1.00 0.00 H new ATOM 0 HA SER A 15 3.053 9.014 -3.575 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.779 10.536 -2.497 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.532 10.708 -4.224 1.00 0.00 H new ATOM 0 HG SER A 15 4.354 12.604 -2.387 1.00 0.00 H new ATOM 216 N CYS A 16 2.742 8.651 -1.141 1.00 0.00 N ATOM 217 CA CYS A 16 2.331 8.142 0.158 1.00 0.00 C ATOM 218 C CYS A 16 3.556 7.770 1.011 1.00 0.00 C ATOM 219 O CYS A 16 3.419 7.252 2.118 1.00 0.00 O ATOM 220 CB CYS A 16 1.443 6.936 -0.071 1.00 0.00 C ATOM 221 SG CYS A 16 2.010 5.744 -1.320 1.00 0.00 S ATOM 0 H CYS A 16 3.416 8.036 -1.597 1.00 0.00 H new ATOM 0 HA CYS A 16 1.782 8.909 0.704 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.329 6.410 0.877 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.453 7.290 -0.360 1.00 0.00 H new ATOM 226 N VAL A 17 4.767 8.033 0.516 1.00 0.00 N ATOM 227 CA VAL A 17 6.003 7.597 1.151 1.00 0.00 C ATOM 228 C VAL A 17 6.384 8.542 2.290 1.00 0.00 C ATOM 229 O VAL A 17 6.683 8.117 3.404 1.00 0.00 O ATOM 230 CB VAL A 17 7.110 7.420 0.088 1.00 0.00 C ATOM 231 CG1 VAL A 17 7.333 8.643 -0.817 1.00 0.00 C ATOM 232 CG2 VAL A 17 8.443 7.026 0.735 1.00 0.00 C ATOM 0 H VAL A 17 4.914 8.560 -0.345 1.00 0.00 H new ATOM 0 HA VAL A 17 5.860 6.620 1.612 1.00 0.00 H new ATOM 0 HB VAL A 17 6.744 6.618 -0.553 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.128 8.427 -1.531 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.413 8.870 -1.355 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.617 9.500 -0.207 1.00 0.00 H new ATOM 0 HG21 VAL A 17 9.202 6.909 -0.038 1.00 0.00 H new ATOM 0 HG22 VAL A 17 8.753 7.804 1.433 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.323 6.085 1.271 1.00 0.00 H new ATOM 242 N GLU A 18 6.349 9.839 2.004 1.00 0.00 N ATOM 243 CA GLU A 18 6.863 10.909 2.836 1.00 0.00 C ATOM 244 C GLU A 18 6.168 10.999 4.200 1.00 0.00 C ATOM 245 O GLU A 18 6.690 11.642 5.109 1.00 0.00 O ATOM 246 CB GLU A 18 6.800 12.233 2.050 1.00 0.00 C ATOM 247 CG GLU A 18 5.431 12.609 1.464 1.00 0.00 C ATOM 248 CD GLU A 18 5.139 12.048 0.070 1.00 0.00 C ATOM 249 OE1 GLU A 18 4.992 10.811 -0.056 1.00 0.00 O ATOM 250 OE2 GLU A 18 5.076 12.869 -0.868 1.00 0.00 O ATOM 0 H GLU A 18 5.938 10.186 1.137 1.00 0.00 H new ATOM 0 HA GLU A 18 7.904 10.689 3.075 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.123 13.039 2.709 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.520 12.181 1.233 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.655 12.263 2.147 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.358 13.696 1.423 1.00 0.00 H new ATOM 257 N VAL A 19 4.990 10.387 4.346 1.00 0.00 N ATOM 258 CA VAL A 19 4.172 10.494 5.547 1.00 0.00 C ATOM 259 C VAL A 19 4.436 9.363 6.546 1.00 0.00 C ATOM 260 O VAL A 19 4.111 9.512 7.723 1.00 0.00 O ATOM 261 CB VAL A 19 2.684 10.569 5.160 1.00 0.00 C ATOM 262 CG1 VAL A 19 2.463 11.606 4.053 1.00 0.00 C ATOM 263 CG2 VAL A 19 2.123 9.217 4.703 1.00 0.00 C ATOM 0 H VAL A 19 4.577 9.798 3.623 1.00 0.00 H new ATOM 0 HA VAL A 19 4.453 11.415 6.058 1.00 0.00 H new ATOM 0 HB VAL A 19 2.149 10.867 6.062 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.405 11.643 3.795 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.785 12.587 4.403 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.042 11.327 3.172 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.071 9.329 4.443 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.677 8.869 3.831 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.222 8.491 5.510 1.00 0.00 H new ATOM 273 N CYS A 20 4.938 8.208 6.093 1.00 0.00 N ATOM 274 CA CYS A 20 4.845 6.984 6.883 1.00 0.00 C ATOM 275 C CYS A 20 5.785 7.011 8.100 1.00 0.00 C ATOM 276 O CYS A 20 7.000 7.100 7.923 1.00 0.00 O ATOM 277 CB CYS A 20 5.097 5.785 6.010 1.00 0.00 C ATOM 278 SG CYS A 20 5.171 4.173 6.842 1.00 0.00 S ATOM 0 H CYS A 20 5.407 8.100 5.194 1.00 0.00 H new ATOM 0 HA CYS A 20 3.832 6.913 7.280 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.312 5.743 5.255 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.038 5.940 5.483 1.00 0.00 H new ATOM 283 N PRO A 21 5.253 6.886 9.334 1.00 0.00 N ATOM 284 CA PRO A 21 6.025 6.838 10.572 1.00 0.00 C ATOM 285 C PRO A 21 7.240 5.911 10.555 1.00 0.00 C ATOM 286 O PRO A 21 8.171 6.132 11.325 1.00 0.00 O ATOM 287 CB PRO A 21 5.040 6.368 11.644 1.00 0.00 C ATOM 288 CG PRO A 21 3.721 6.961 11.166 1.00 0.00 C ATOM 289 CD PRO A 21 3.833 6.807 9.651 1.00 0.00 C ATOM 0 HA PRO A 21 6.449 7.826 10.750 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.997 5.281 11.706 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.314 6.733 12.634 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.862 6.423 11.568 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.611 8.004 11.463 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.415 5.855 9.325 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.276 7.592 9.139 1.00 0.00 H new ATOM 297 N VAL A 22 7.199 4.847 9.747 1.00 0.00 N ATOM 298 CA VAL A 22 8.242 3.833 9.691 1.00 0.00 C ATOM 299 C VAL A 22 8.728 3.641 8.246 1.00 0.00 C ATOM 300 O VAL A 22 9.227 2.570 7.896 1.00 0.00 O ATOM 301 CB VAL A 22 7.707 2.565 10.389 1.00 0.00 C ATOM 302 CG1 VAL A 22 6.567 1.894 9.609 1.00 0.00 C ATOM 303 CG2 VAL A 22 8.808 1.559 10.748 1.00 0.00 C ATOM 0 H VAL A 22 6.426 4.669 9.106 1.00 0.00 H new ATOM 0 HA VAL A 22 9.140 4.134 10.231 1.00 0.00 H new ATOM 0 HB VAL A 22 7.289 2.917 11.332 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.230 1.008 10.147 1.00 0.00 H new ATOM 0 HG12 VAL A 22 5.737 2.593 9.505 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.924 1.605 8.620 1.00 0.00 H new ATOM 0 HG21 VAL A 22 8.363 0.691 11.236 1.00 0.00 H new ATOM 0 HG22 VAL A 22 9.321 1.242 9.840 1.00 0.00 H new ATOM 0 HG23 VAL A 22 9.523 2.028 11.424 1.00 0.00 H new ATOM 313 N ASP A 23 8.577 4.671 7.398 1.00 0.00 N ATOM 314 CA ASP A 23 9.274 4.848 6.120 1.00 0.00 C ATOM 315 C ASP A 23 8.864 3.895 4.989 1.00 0.00 C ATOM 316 O ASP A 23 8.986 4.263 3.822 1.00 0.00 O ATOM 317 CB ASP A 23 10.800 4.789 6.303 1.00 0.00 C ATOM 318 CG ASP A 23 11.330 5.819 7.289 1.00 0.00 C ATOM 319 OD1 ASP A 23 11.608 6.950 6.838 1.00 0.00 O ATOM 320 OD2 ASP A 23 11.468 5.446 8.475 1.00 0.00 O ATOM 0 H ASP A 23 7.934 5.438 7.597 1.00 0.00 H new ATOM 0 HA ASP A 23 8.957 5.840 5.798 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.079 3.792 6.645 1.00 0.00 H new ATOM 0 HB3 ASP A 23 11.281 4.941 5.337 1.00 0.00 H new ATOM 325 N CYS A 24 8.486 2.650 5.295 1.00 0.00 N ATOM 326 CA CYS A 24 8.636 1.506 4.394 1.00 0.00 C ATOM 327 C CYS A 24 7.508 1.381 3.365 1.00 0.00 C ATOM 328 O CYS A 24 6.884 0.326 3.216 1.00 0.00 O ATOM 329 CB CYS A 24 8.846 0.226 5.211 1.00 0.00 C ATOM 330 SG CYS A 24 10.533 0.229 5.871 1.00 0.00 S ATOM 0 H CYS A 24 8.061 2.406 6.190 1.00 0.00 H new ATOM 0 HA CYS A 24 9.526 1.677 3.789 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.122 0.174 6.024 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.687 -0.652 4.585 1.00 0.00 H new ATOM 0 HG CYS A 24 10.625 1.109 6.824 1.00 0.00 H new ATOM 336 N ILE A 25 7.318 2.455 2.599 1.00 0.00 N ATOM 337 CA ILE A 25 6.744 2.430 1.269 1.00 0.00 C ATOM 338 C ILE A 25 7.960 2.272 0.357 1.00 0.00 C ATOM 339 O ILE A 25 8.937 3.008 0.494 1.00 0.00 O ATOM 340 CB ILE A 25 5.970 3.730 0.970 1.00 0.00 C ATOM 341 CG1 ILE A 25 4.652 3.891 1.741 1.00 0.00 C ATOM 342 CG2 ILE A 25 5.611 3.803 -0.518 1.00 0.00 C ATOM 343 CD1 ILE A 25 4.794 3.850 3.261 1.00 0.00 C ATOM 0 H ILE A 25 7.571 3.395 2.905 1.00 0.00 H new ATOM 0 HA ILE A 25 6.015 1.631 1.135 1.00 0.00 H new ATOM 0 HB ILE A 25 6.648 4.523 1.286 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.194 4.839 1.458 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.967 3.101 1.432 1.00 0.00 H new ATOM 0 HG21 ILE A 25 5.065 4.725 -0.716 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.524 3.787 -1.114 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.989 2.949 -0.784 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.814 3.971 3.721 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.220 2.892 3.561 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.450 4.657 3.587 1.00 0.00 H new ATOM 355 N HIS A 26 7.930 1.289 -0.535 1.00 0.00 N ATOM 356 CA HIS A 26 9.010 0.930 -1.424 1.00 0.00 C ATOM 357 C HIS A 26 8.483 0.970 -2.853 1.00 0.00 C ATOM 358 O HIS A 26 7.289 1.160 -3.063 1.00 0.00 O ATOM 359 CB HIS A 26 9.428 -0.480 -1.039 1.00 0.00 C ATOM 360 CG HIS A 26 10.013 -0.574 0.347 1.00 0.00 C ATOM 361 ND1 HIS A 26 11.154 0.058 0.788 1.00 0.00 N ATOM 362 CD2 HIS A 26 9.469 -1.242 1.412 1.00 0.00 C ATOM 363 CE1 HIS A 26 11.304 -0.244 2.089 1.00 0.00 C ATOM 364 NE2 HIS A 26 10.306 -1.035 2.510 1.00 0.00 N ATOM 0 H HIS A 26 7.109 0.697 -0.658 1.00 0.00 H new ATOM 0 HA HIS A 26 9.860 1.608 -1.352 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.562 -1.138 -1.105 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.160 -0.843 -1.760 1.00 0.00 H new ATOM 0 HD1 HIS A 26 11.772 0.647 0.230 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.559 -1.823 1.404 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.117 0.103 2.710 1.00 0.00 H new ATOM 372 N GLU A 27 9.354 0.767 -3.838 1.00 0.00 N ATOM 373 CA GLU A 27 8.973 0.784 -5.239 1.00 0.00 C ATOM 374 C GLU A 27 8.884 -0.649 -5.759 1.00 0.00 C ATOM 375 O GLU A 27 9.638 -1.507 -5.299 1.00 0.00 O ATOM 376 CB GLU A 27 9.999 1.594 -6.040 1.00 0.00 C ATOM 377 CG GLU A 27 10.462 2.853 -5.291 1.00 0.00 C ATOM 378 CD GLU A 27 11.306 3.744 -6.188 1.00 0.00 C ATOM 379 OE1 GLU A 27 12.392 3.274 -6.588 1.00 0.00 O ATOM 380 OE2 GLU A 27 10.850 4.876 -6.457 1.00 0.00 O ATOM 0 H GLU A 27 10.346 0.586 -3.682 1.00 0.00 H new ATOM 0 HA GLU A 27 7.997 1.255 -5.353 1.00 0.00 H new ATOM 0 HB2 GLU A 27 10.863 0.966 -6.259 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.564 1.883 -6.997 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.594 3.408 -4.935 1.00 0.00 H new ATOM 0 HG3 GLU A 27 11.039 2.565 -4.412 1.00 0.00 H new ATOM 387 N GLY A 28 7.991 -0.913 -6.716 1.00 0.00 N ATOM 388 CA GLY A 28 8.035 -2.146 -7.493 1.00 0.00 C ATOM 389 C GLY A 28 8.073 -1.851 -8.986 1.00 0.00 C ATOM 390 O GLY A 28 8.723 -0.902 -9.415 1.00 0.00 O ATOM 0 H GLY A 28 7.228 -0.285 -6.969 1.00 0.00 H new ATOM 0 HA2 GLY A 28 8.914 -2.726 -7.211 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.162 -2.757 -7.262 1.00 0.00 H new ATOM 394 N GLU A 29 7.414 -2.700 -9.776 1.00 0.00 N ATOM 395 CA GLU A 29 7.535 -2.734 -11.217 1.00 0.00 C ATOM 396 C GLU A 29 7.008 -1.441 -11.834 1.00 0.00 C ATOM 397 O GLU A 29 7.741 -0.688 -12.470 1.00 0.00 O ATOM 398 CB GLU A 29 6.755 -3.956 -11.725 1.00 0.00 C ATOM 399 CG GLU A 29 7.263 -5.280 -11.128 1.00 0.00 C ATOM 400 CD GLU A 29 6.528 -5.723 -9.869 1.00 0.00 C ATOM 401 OE1 GLU A 29 5.913 -4.869 -9.190 1.00 0.00 O ATOM 402 OE2 GLU A 29 6.571 -6.933 -9.566 1.00 0.00 O ATOM 0 H GLU A 29 6.766 -3.398 -9.412 1.00 0.00 H new ATOM 0 HA GLU A 29 8.582 -2.818 -11.509 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.700 -3.834 -11.481 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.828 -4.001 -12.812 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.173 -6.063 -11.881 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.324 -5.178 -10.899 1.00 0.00 H new ATOM 409 N ASP A 30 5.706 -1.235 -11.656 1.00 0.00 N ATOM 410 CA ASP A 30 4.967 -0.068 -12.091 1.00 0.00 C ATOM 411 C ASP A 30 4.738 0.831 -10.877 1.00 0.00 C ATOM 412 O ASP A 30 5.225 1.957 -10.810 1.00 0.00 O ATOM 413 CB ASP A 30 3.649 -0.559 -12.700 1.00 0.00 C ATOM 414 CG ASP A 30 2.654 0.576 -12.826 1.00 0.00 C ATOM 415 OD1 ASP A 30 1.942 0.778 -11.821 1.00 0.00 O ATOM 416 OD2 ASP A 30 2.626 1.215 -13.898 1.00 0.00 O ATOM 0 H ASP A 30 5.114 -1.916 -11.180 1.00 0.00 H new ATOM 0 HA ASP A 30 5.505 0.511 -12.842 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.837 -0.993 -13.682 1.00 0.00 H new ATOM 0 HB3 ASP A 30 3.228 -1.349 -12.078 1.00 0.00 H new ATOM 421 N GLN A 31 3.985 0.300 -9.915 1.00 0.00 N ATOM 422 CA GLN A 31 3.536 1.026 -8.743 1.00 0.00 C ATOM 423 C GLN A 31 4.517 0.874 -7.589 1.00 0.00 C ATOM 424 O GLN A 31 5.501 0.131 -7.651 1.00 0.00 O ATOM 425 CB GLN A 31 2.129 0.559 -8.340 1.00 0.00 C ATOM 426 CG GLN A 31 2.034 -0.970 -8.249 1.00 0.00 C ATOM 427 CD GLN A 31 0.935 -1.509 -7.334 1.00 0.00 C ATOM 428 OE1 GLN A 31 -0.077 -0.709 -7.017 1.00 0.00 O flip ATOM 429 NE2 GLN A 31 0.985 -2.665 -6.921 1.00 0.00 N flip ATOM 0 H GLN A 31 3.667 -0.669 -9.935 1.00 0.00 H new ATOM 0 HA GLN A 31 3.491 2.086 -8.992 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.864 0.996 -7.378 1.00 0.00 H new ATOM 0 HB3 GLN A 31 1.404 0.925 -9.067 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.874 -1.367 -9.252 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.993 -1.356 -7.902 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.770 -3.264 -7.175 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.241 -3.026 -6.324 1.00 0.00 H new ATOM 438 N TYR A 32 4.199 1.577 -6.506 1.00 0.00 N ATOM 439 CA TYR A 32 4.888 1.458 -5.245 1.00 0.00 C ATOM 440 C TYR A 32 4.166 0.399 -4.414 1.00 0.00 C ATOM 441 O TYR A 32 3.009 0.073 -4.670 1.00 0.00 O ATOM 442 CB TYR A 32 4.921 2.825 -4.547 1.00 0.00 C ATOM 443 CG TYR A 32 5.901 3.847 -5.114 1.00 0.00 C ATOM 444 CD1 TYR A 32 6.067 4.034 -6.503 1.00 0.00 C ATOM 445 CD2 TYR A 32 6.646 4.643 -4.225 1.00 0.00 C ATOM 446 CE1 TYR A 32 7.045 4.920 -6.986 1.00 0.00 C ATOM 447 CE2 TYR A 32 7.605 5.547 -4.708 1.00 0.00 C ATOM 448 CZ TYR A 32 7.828 5.659 -6.088 1.00 0.00 C ATOM 449 OH TYR A 32 8.802 6.484 -6.558 1.00 0.00 O ATOM 0 H TYR A 32 3.438 2.256 -6.490 1.00 0.00 H new ATOM 0 HA TYR A 32 5.923 1.146 -5.383 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.919 3.253 -4.585 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.161 2.667 -3.495 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.440 3.494 -7.197 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.479 4.558 -3.161 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.194 5.032 -8.050 1.00 0.00 H new ATOM 0 HE2 TYR A 32 8.170 6.156 -4.018 1.00 0.00 H new ATOM 0 HH TYR A 32 9.589 5.954 -6.804 1.00 0.00 H new ATOM 459 N TYR A 33 4.886 -0.173 -3.453 1.00 0.00 N ATOM 460 CA TYR A 33 4.421 -1.210 -2.545 1.00 0.00 C ATOM 461 C TYR A 33 4.715 -0.753 -1.122 1.00 0.00 C ATOM 462 O TYR A 33 5.348 0.277 -0.904 1.00 0.00 O ATOM 463 CB TYR A 33 5.153 -2.530 -2.827 1.00 0.00 C ATOM 464 CG TYR A 33 4.835 -3.168 -4.169 1.00 0.00 C ATOM 465 CD1 TYR A 33 5.160 -2.519 -5.372 1.00 0.00 C ATOM 466 CD2 TYR A 33 4.160 -4.400 -4.213 1.00 0.00 C ATOM 467 CE1 TYR A 33 4.708 -3.036 -6.597 1.00 0.00 C ATOM 468 CE2 TYR A 33 3.696 -4.912 -5.435 1.00 0.00 C ATOM 469 CZ TYR A 33 3.964 -4.223 -6.627 1.00 0.00 C ATOM 470 OH TYR A 33 3.749 -4.854 -7.816 1.00 0.00 O ATOM 0 H TYR A 33 5.857 0.089 -3.280 1.00 0.00 H new ATOM 0 HA TYR A 33 3.352 -1.376 -2.681 1.00 0.00 H new ATOM 0 HB2 TYR A 33 6.227 -2.351 -2.772 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.907 -3.240 -2.037 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.759 -1.620 -5.355 1.00 0.00 H new ATOM 0 HD2 TYR A 33 3.997 -4.956 -3.301 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.934 -2.518 -7.517 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.134 -5.834 -5.457 1.00 0.00 H new ATOM 0 HH TYR A 33 4.443 -4.591 -8.456 1.00 0.00 H new ATOM 480 N ILE A 34 4.271 -1.542 -0.152 1.00 0.00 N ATOM 481 CA ILE A 34 4.446 -1.291 1.272 1.00 0.00 C ATOM 482 C ILE A 34 4.958 -2.591 1.871 1.00 0.00 C ATOM 483 O ILE A 34 4.512 -3.646 1.433 1.00 0.00 O ATOM 484 CB ILE A 34 3.098 -0.876 1.900 1.00 0.00 C ATOM 485 CG1 ILE A 34 2.624 0.439 1.262 1.00 0.00 C ATOM 486 CG2 ILE A 34 3.245 -0.701 3.422 1.00 0.00 C ATOM 487 CD1 ILE A 34 1.192 0.855 1.603 1.00 0.00 C ATOM 0 H ILE A 34 3.761 -2.405 -0.342 1.00 0.00 H new ATOM 0 HA ILE A 34 5.148 -0.479 1.461 1.00 0.00 H new ATOM 0 HB ILE A 34 2.362 -1.658 1.714 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.299 1.237 1.571 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.710 0.349 0.179 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.286 -0.408 3.849 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.568 -1.642 3.867 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.985 0.072 3.630 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.957 1.795 1.103 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.499 0.083 1.268 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.098 0.984 2.681 1.00 0.00 H new ATOM 499 N ASP A 35 5.868 -2.540 2.848 1.00 0.00 N ATOM 500 CA ASP A 35 6.140 -3.701 3.678 1.00 0.00 C ATOM 501 C ASP A 35 5.060 -3.790 4.762 1.00 0.00 C ATOM 502 O ASP A 35 5.078 -2.970 5.686 1.00 0.00 O ATOM 503 CB ASP A 35 7.544 -3.648 4.282 1.00 0.00 C ATOM 504 CG ASP A 35 7.826 -4.915 5.086 1.00 0.00 C ATOM 505 OD1 ASP A 35 6.953 -5.288 5.905 1.00 0.00 O ATOM 506 OD2 ASP A 35 8.897 -5.509 4.856 1.00 0.00 O ATOM 0 H ASP A 35 6.420 -1.713 3.077 1.00 0.00 H new ATOM 0 HA ASP A 35 6.110 -4.600 3.063 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.284 -3.541 3.489 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.637 -2.773 4.925 1.00 0.00 H new ATOM 511 N PRO A 36 4.108 -4.739 4.692 1.00 0.00 N ATOM 512 CA PRO A 36 2.998 -4.755 5.629 1.00 0.00 C ATOM 513 C PRO A 36 3.366 -5.343 6.988 1.00 0.00 C ATOM 514 O PRO A 36 2.495 -5.417 7.850 1.00 0.00 O ATOM 515 CB PRO A 36 1.917 -5.636 4.996 1.00 0.00 C ATOM 516 CG PRO A 36 2.397 -5.885 3.566 1.00 0.00 C ATOM 517 CD PRO A 36 3.913 -5.794 3.710 1.00 0.00 C ATOM 0 HA PRO A 36 2.675 -3.730 5.810 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.801 -6.572 5.542 1.00 0.00 H new ATOM 0 HB3 PRO A 36 0.947 -5.139 5.006 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.082 -6.860 3.196 1.00 0.00 H new ATOM 0 HG3 PRO A 36 2.009 -5.140 2.872 1.00 0.00 H new ATOM 0 HD2 PRO A 36 4.340 -6.738 4.048 1.00 0.00 H new ATOM 0 HD3 PRO A 36 4.391 -5.550 2.761 1.00 0.00 H new ATOM 525 N ASP A 37 4.593 -5.845 7.158 1.00 0.00 N ATOM 526 CA ASP A 37 5.041 -6.466 8.390 1.00 0.00 C ATOM 527 C ASP A 37 5.842 -5.440 9.189 1.00 0.00 C ATOM 528 O ASP A 37 5.789 -5.422 10.416 1.00 0.00 O ATOM 529 CB ASP A 37 5.825 -7.737 8.050 1.00 0.00 C ATOM 530 CG ASP A 37 5.146 -9.039 8.464 1.00 0.00 C ATOM 531 OD1 ASP A 37 3.907 -9.040 8.665 1.00 0.00 O ATOM 532 OD2 ASP A 37 5.839 -10.076 8.447 1.00 0.00 O ATOM 0 H ASP A 37 5.306 -5.827 6.429 1.00 0.00 H new ATOM 0 HA ASP A 37 4.206 -6.776 9.019 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.001 -7.762 6.975 1.00 0.00 H new ATOM 0 HB3 ASP A 37 6.801 -7.684 8.531 1.00 0.00 H new ATOM 537 N VAL A 38 6.548 -4.546 8.490 1.00 0.00 N ATOM 538 CA VAL A 38 7.101 -3.345 9.081 1.00 0.00 C ATOM 539 C VAL A 38 5.964 -2.384 9.430 1.00 0.00 C ATOM 540 O VAL A 38 5.937 -1.849 10.538 1.00 0.00 O ATOM 541 CB VAL A 38 8.106 -2.698 8.119 1.00 0.00 C ATOM 542 CG1 VAL A 38 8.483 -1.305 8.627 1.00 0.00 C ATOM 543 CG2 VAL A 38 9.362 -3.565 7.977 1.00 0.00 C ATOM 0 H VAL A 38 6.747 -4.645 7.495 1.00 0.00 H new ATOM 0 HA VAL A 38 7.635 -3.596 9.997 1.00 0.00 H new ATOM 0 HB VAL A 38 7.640 -2.611 7.137 1.00 0.00 H new ATOM 0 HG11 VAL A 38 9.197 -0.849 7.941 1.00 0.00 H new ATOM 0 HG12 VAL A 38 7.589 -0.685 8.686 1.00 0.00 H new ATOM 0 HG13 VAL A 38 8.932 -1.388 9.617 1.00 0.00 H new ATOM 0 HG21 VAL A 38 10.059 -3.085 7.290 1.00 0.00 H new ATOM 0 HG22 VAL A 38 9.835 -3.682 8.952 1.00 0.00 H new ATOM 0 HG23 VAL A 38 9.086 -4.545 7.588 1.00 0.00 H new ATOM 553 N CYS A 39 5.051 -2.121 8.486 1.00 0.00 N ATOM 554 CA CYS A 39 3.893 -1.274 8.756 1.00 0.00 C ATOM 555 C CYS A 39 3.136 -1.814 9.978 1.00 0.00 C ATOM 556 O CYS A 39 2.885 -3.012 10.084 1.00 0.00 O ATOM 557 CB CYS A 39 2.992 -1.259 7.557 1.00 0.00 C ATOM 558 SG CYS A 39 1.394 -0.420 7.794 1.00 0.00 S ATOM 0 H CYS A 39 5.096 -2.483 7.534 1.00 0.00 H new ATOM 0 HA CYS A 39 4.225 -0.257 8.964 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.518 -0.776 6.734 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.802 -2.288 7.253 1.00 0.00 H new ATOM 563 N ILE A 40 2.792 -0.934 10.918 1.00 0.00 N ATOM 564 CA ILE A 40 2.315 -1.329 12.239 1.00 0.00 C ATOM 565 C ILE A 40 0.783 -1.362 12.338 1.00 0.00 C ATOM 566 O ILE A 40 0.245 -1.156 13.424 1.00 0.00 O ATOM 567 CB ILE A 40 2.993 -0.447 13.311 1.00 0.00 C ATOM 568 CG1 ILE A 40 2.774 1.074 13.169 1.00 0.00 C ATOM 569 CG2 ILE A 40 4.504 -0.719 13.322 1.00 0.00 C ATOM 570 CD1 ILE A 40 1.630 1.583 14.050 1.00 0.00 C ATOM 0 H ILE A 40 2.837 0.076 10.782 1.00 0.00 H new ATOM 0 HA ILE A 40 2.607 -2.363 12.424 1.00 0.00 H new ATOM 0 HB ILE A 40 2.509 -0.732 14.245 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.693 1.597 13.433 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.560 1.312 12.127 1.00 0.00 H new ATOM 0 HG21 ILE A 40 4.980 -0.096 14.079 1.00 0.00 H new ATOM 0 HG22 ILE A 40 4.683 -1.769 13.552 1.00 0.00 H new ATOM 0 HG23 ILE A 40 4.923 -0.485 12.343 1.00 0.00 H new ATOM 0 HD11 ILE A 40 1.517 2.658 13.914 1.00 0.00 H new ATOM 0 HD12 ILE A 40 0.704 1.082 13.769 1.00 0.00 H new ATOM 0 HD13 ILE A 40 1.854 1.371 15.096 1.00 0.00 H new ATOM 582 N ASP A 41 0.071 -1.624 11.232 1.00 0.00 N ATOM 583 CA ASP A 41 -1.386 -1.446 11.155 1.00 0.00 C ATOM 584 C ASP A 41 -1.796 -0.078 11.702 1.00 0.00 C ATOM 585 O ASP A 41 -2.676 0.047 12.553 1.00 0.00 O ATOM 586 CB ASP A 41 -2.155 -2.610 11.803 1.00 0.00 C ATOM 587 CG ASP A 41 -2.205 -3.810 10.883 1.00 0.00 C ATOM 588 OD1 ASP A 41 -2.826 -3.756 9.797 1.00 0.00 O ATOM 589 OD2 ASP A 41 -1.526 -4.821 11.122 1.00 0.00 O ATOM 0 H ASP A 41 0.489 -1.965 10.366 1.00 0.00 H new ATOM 0 HA ASP A 41 -1.669 -1.467 10.102 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.676 -2.888 12.742 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.169 -2.290 12.044 1.00 0.00 H new ATOM 594 N CYS A 42 -1.144 0.955 11.165 1.00 0.00 N ATOM 595 CA CYS A 42 -1.503 2.347 11.381 1.00 0.00 C ATOM 596 C CYS A 42 -2.431 2.788 10.236 1.00 0.00 C ATOM 597 O CYS A 42 -2.907 1.942 9.482 1.00 0.00 O ATOM 598 CB CYS A 42 -0.233 3.150 11.619 1.00 0.00 C ATOM 599 SG CYS A 42 0.296 4.459 10.486 1.00 0.00 S ATOM 0 H CYS A 42 -0.335 0.838 10.555 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.089 2.522 12.283 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.329 3.606 12.604 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.586 2.434 11.677 1.00 0.00 H new ATOM 604 N GLY A 43 -2.724 4.083 10.115 1.00 0.00 N ATOM 605 CA GLY A 43 -3.424 4.646 8.970 1.00 0.00 C ATOM 606 C GLY A 43 -2.583 5.771 8.373 1.00 0.00 C ATOM 607 O GLY A 43 -1.399 5.578 8.081 1.00 0.00 O ATOM 0 H GLY A 43 -2.477 4.776 10.821 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -3.604 3.874 8.222 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -4.399 5.027 9.275 1.00 0.00 H new ATOM 611 N ALA A 44 -3.195 6.948 8.208 1.00 0.00 N ATOM 612 CA ALA A 44 -2.586 8.197 7.767 1.00 0.00 C ATOM 613 C ALA A 44 -2.326 8.172 6.261 1.00 0.00 C ATOM 614 O ALA A 44 -2.872 8.989 5.519 1.00 0.00 O ATOM 615 CB ALA A 44 -1.331 8.545 8.585 1.00 0.00 C ATOM 0 H ALA A 44 -4.193 7.055 8.392 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.295 9.003 7.955 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.909 9.483 8.223 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.599 8.650 9.636 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.594 7.750 8.476 1.00 0.00 H new ATOM 621 N CYS A 45 -1.504 7.224 5.810 1.00 0.00 N ATOM 622 CA CYS A 45 -1.178 7.038 4.405 1.00 0.00 C ATOM 623 C CYS A 45 -2.463 6.905 3.570 1.00 0.00 C ATOM 624 O CYS A 45 -2.686 7.670 2.634 1.00 0.00 O ATOM 625 CB CYS A 45 -0.187 5.905 4.263 1.00 0.00 C ATOM 626 SG CYS A 45 -0.702 4.286 4.886 1.00 0.00 S ATOM 0 H CYS A 45 -1.041 6.555 6.425 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.677 7.916 3.997 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.059 5.800 3.206 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.731 6.190 4.777 1.00 0.00 H new ATOM 631 N GLU A 46 -3.353 6.002 3.981 1.00 0.00 N ATOM 632 CA GLU A 46 -4.721 5.843 3.495 1.00 0.00 C ATOM 633 C GLU A 46 -5.469 7.164 3.281 1.00 0.00 C ATOM 634 O GLU A 46 -6.122 7.348 2.251 1.00 0.00 O ATOM 635 CB GLU A 46 -5.503 4.884 4.418 1.00 0.00 C ATOM 636 CG GLU A 46 -5.167 4.924 5.928 1.00 0.00 C ATOM 637 CD GLU A 46 -6.161 5.695 6.782 1.00 0.00 C ATOM 638 OE1 GLU A 46 -7.314 5.226 6.869 1.00 0.00 O ATOM 639 OE2 GLU A 46 -5.718 6.700 7.382 1.00 0.00 O ATOM 0 H GLU A 46 -3.123 5.322 4.706 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.648 5.404 2.500 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -6.566 5.096 4.303 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -5.341 3.866 4.063 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -5.107 3.901 6.300 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -4.180 5.368 6.055 1.00 0.00 H new ATOM 646 N ALA A 47 -5.407 8.067 4.260 1.00 0.00 N ATOM 647 CA ALA A 47 -6.109 9.339 4.186 1.00 0.00 C ATOM 648 C ALA A 47 -5.505 10.249 3.117 1.00 0.00 C ATOM 649 O ALA A 47 -6.245 10.951 2.431 1.00 0.00 O ATOM 650 CB ALA A 47 -6.114 10.021 5.556 1.00 0.00 C ATOM 0 H ALA A 47 -4.872 7.935 5.118 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.141 9.142 3.895 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.642 10.972 5.487 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.615 9.379 6.280 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.088 10.199 5.878 1.00 0.00 H new ATOM 656 N VAL A 48 -4.172 10.282 2.992 1.00 0.00 N ATOM 657 CA VAL A 48 -3.534 11.168 2.022 1.00 0.00 C ATOM 658 C VAL A 48 -3.574 10.587 0.608 1.00 0.00 C ATOM 659 O VAL A 48 -3.684 11.364 -0.338 1.00 0.00 O ATOM 660 CB VAL A 48 -2.121 11.606 2.438 1.00 0.00 C ATOM 661 CG1 VAL A 48 -2.151 12.281 3.815 1.00 0.00 C ATOM 662 CG2 VAL A 48 -1.105 10.463 2.435 1.00 0.00 C ATOM 0 H VAL A 48 -3.527 9.714 3.542 1.00 0.00 H new ATOM 0 HA VAL A 48 -4.128 12.082 2.009 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.790 12.320 1.684 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -1.142 12.585 4.093 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.796 13.159 3.776 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.536 11.580 4.555 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -0.129 10.843 2.738 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.426 9.689 3.132 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.035 10.041 1.432 1.00 0.00 H new ATOM 672 N CYS A 49 -3.487 9.258 0.452 1.00 0.00 N ATOM 673 CA CYS A 49 -3.648 8.615 -0.848 1.00 0.00 C ATOM 674 C CYS A 49 -5.005 9.072 -1.421 1.00 0.00 C ATOM 675 O CYS A 49 -6.036 8.724 -0.846 1.00 0.00 O ATOM 676 CB CYS A 49 -3.599 7.107 -0.731 1.00 0.00 C ATOM 677 SG CYS A 49 -3.766 6.322 -2.357 1.00 0.00 S ATOM 0 H CYS A 49 -3.305 8.610 1.218 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.831 8.903 -1.509 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.657 6.805 -0.273 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.398 6.764 -0.074 1.00 0.00 H new ATOM 682 N PRO A 50 -5.058 9.896 -2.484 1.00 0.00 N ATOM 683 CA PRO A 50 -6.280 10.583 -2.886 1.00 0.00 C ATOM 684 C PRO A 50 -7.472 9.654 -3.117 1.00 0.00 C ATOM 685 O PRO A 50 -8.585 9.966 -2.699 1.00 0.00 O ATOM 686 CB PRO A 50 -5.918 11.375 -4.144 1.00 0.00 C ATOM 687 CG PRO A 50 -4.445 11.692 -3.900 1.00 0.00 C ATOM 688 CD PRO A 50 -3.932 10.407 -3.247 1.00 0.00 C ATOM 0 HA PRO A 50 -6.621 11.232 -2.079 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -6.065 10.790 -5.052 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -6.519 12.278 -4.246 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -3.919 11.913 -4.828 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -4.319 12.557 -3.248 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -3.604 9.687 -3.997 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -3.076 10.607 -2.602 1.00 0.00 H new ATOM 696 N VAL A 51 -7.248 8.524 -3.794 1.00 0.00 N ATOM 697 CA VAL A 51 -8.288 7.531 -4.046 1.00 0.00 C ATOM 698 C VAL A 51 -8.331 6.473 -2.927 1.00 0.00 C ATOM 699 O VAL A 51 -9.156 5.562 -2.967 1.00 0.00 O ATOM 700 CB VAL A 51 -8.083 6.953 -5.463 1.00 0.00 C ATOM 701 CG1 VAL A 51 -9.146 5.913 -5.849 1.00 0.00 C ATOM 702 CG2 VAL A 51 -8.140 8.106 -6.481 1.00 0.00 C ATOM 0 H VAL A 51 -6.338 8.275 -4.182 1.00 0.00 H new ATOM 0 HA VAL A 51 -9.276 7.991 -4.023 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.115 6.451 -5.469 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -8.946 5.545 -6.855 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -9.113 5.081 -5.145 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -10.133 6.374 -5.820 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -7.996 7.711 -7.487 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -9.111 8.598 -6.420 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -7.353 8.827 -6.259 1.00 0.00 H new ATOM 712 N SER A 52 -7.465 6.587 -1.914 1.00 0.00 N ATOM 713 CA SER A 52 -7.324 5.618 -0.839 1.00 0.00 C ATOM 714 C SER A 52 -7.248 4.200 -1.400 1.00 0.00 C ATOM 715 O SER A 52 -8.027 3.326 -1.030 1.00 0.00 O ATOM 716 CB SER A 52 -8.420 5.808 0.208 1.00 0.00 C ATOM 717 OG SER A 52 -8.449 7.158 0.632 1.00 0.00 O ATOM 0 H SER A 52 -6.829 7.379 -1.823 1.00 0.00 H new ATOM 0 HA SER A 52 -6.381 5.788 -0.319 1.00 0.00 H new ATOM 0 HB2 SER A 52 -9.387 5.528 -0.209 1.00 0.00 H new ATOM 0 HB3 SER A 52 -8.239 5.153 1.060 1.00 0.00 H new ATOM 0 HG SER A 52 -7.677 7.336 1.209 1.00 0.00 H new ATOM 723 N ALA A 53 -6.292 3.987 -2.305 1.00 0.00 N ATOM 724 CA ALA A 53 -5.934 2.681 -2.835 1.00 0.00 C ATOM 725 C ALA A 53 -5.276 1.827 -1.751 1.00 0.00 C ATOM 726 O ALA A 53 -5.327 0.600 -1.797 1.00 0.00 O ATOM 727 CB ALA A 53 -4.984 2.868 -4.019 1.00 0.00 C ATOM 0 H ALA A 53 -5.732 4.744 -2.698 1.00 0.00 H new ATOM 0 HA ALA A 53 -6.834 2.165 -3.170 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -4.710 1.893 -4.423 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.478 3.456 -4.793 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -4.086 3.388 -3.686 1.00 0.00 H new ATOM 733 N ILE A 54 -4.631 2.476 -0.781 1.00 0.00 N ATOM 734 CA ILE A 54 -4.046 1.810 0.367 1.00 0.00 C ATOM 735 C ILE A 54 -5.185 1.251 1.225 1.00 0.00 C ATOM 736 O ILE A 54 -5.911 2.016 1.860 1.00 0.00 O ATOM 737 CB ILE A 54 -3.155 2.808 1.129 1.00 0.00 C ATOM 738 CG1 ILE A 54 -2.004 3.272 0.223 1.00 0.00 C ATOM 739 CG2 ILE A 54 -2.624 2.224 2.444 1.00 0.00 C ATOM 740 CD1 ILE A 54 -1.110 4.334 0.872 1.00 0.00 C ATOM 0 H ILE A 54 -4.503 3.488 -0.777 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.408 0.977 0.071 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.767 3.669 1.398 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.394 2.410 -0.048 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -2.418 3.672 -0.702 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -2.001 2.964 2.946 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -3.462 1.958 3.089 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.031 1.334 2.234 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -0.318 4.617 0.178 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.708 5.212 1.118 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -0.667 3.930 1.782 1.00 0.00 H new ATOM 752 N TYR A 55 -5.340 -0.075 1.237 1.00 0.00 N ATOM 753 CA TYR A 55 -6.347 -0.787 2.001 1.00 0.00 C ATOM 754 C TYR A 55 -5.712 -1.850 2.892 1.00 0.00 C ATOM 755 O TYR A 55 -4.656 -2.403 2.600 1.00 0.00 O ATOM 756 CB TYR A 55 -7.367 -1.421 1.061 1.00 0.00 C ATOM 757 CG TYR A 55 -8.274 -0.470 0.303 1.00 0.00 C ATOM 758 CD1 TYR A 55 -9.006 0.523 0.983 1.00 0.00 C ATOM 759 CD2 TYR A 55 -8.479 -0.659 -1.076 1.00 0.00 C ATOM 760 CE1 TYR A 55 -9.868 1.373 0.270 1.00 0.00 C ATOM 761 CE2 TYR A 55 -9.338 0.192 -1.788 1.00 0.00 C ATOM 762 CZ TYR A 55 -9.995 1.237 -1.123 1.00 0.00 C ATOM 763 OH TYR A 55 -10.618 2.205 -1.847 1.00 0.00 O ATOM 0 H TYR A 55 -4.743 -0.697 0.693 1.00 0.00 H new ATOM 0 HA TYR A 55 -6.856 -0.070 2.645 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.829 -2.030 0.335 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -7.993 -2.097 1.643 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -8.905 0.631 2.053 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -7.973 -1.463 -1.589 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -10.433 2.131 0.792 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -9.493 0.042 -2.846 1.00 0.00 H new ATOM 0 HH TYR A 55 -10.044 2.997 -1.896 1.00 0.00 H new ATOM 773 N HIS A 56 -6.371 -2.143 4.008 1.00 0.00 N ATOM 774 CA HIS A 56 -5.892 -3.086 5.000 1.00 0.00 C ATOM 775 C HIS A 56 -6.078 -4.516 4.505 1.00 0.00 C ATOM 776 O HIS A 56 -7.113 -4.818 3.916 1.00 0.00 O ATOM 777 CB HIS A 56 -6.663 -2.787 6.282 1.00 0.00 C ATOM 778 CG HIS A 56 -6.411 -3.672 7.470 1.00 0.00 C ATOM 779 ND1 HIS A 56 -5.378 -4.551 7.697 1.00 0.00 N ATOM 780 CD2 HIS A 56 -7.235 -3.722 8.552 1.00 0.00 C ATOM 781 CE1 HIS A 56 -5.620 -5.158 8.873 1.00 0.00 C ATOM 782 NE2 HIS A 56 -6.743 -4.685 9.434 1.00 0.00 N ATOM 0 H HIS A 56 -7.268 -1.722 4.248 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.823 -2.984 5.188 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.442 -1.761 6.575 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -7.727 -2.830 6.051 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -4.577 -4.713 7.087 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -8.119 -3.119 8.702 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -4.994 -5.924 9.307 1.00 0.00 H new ATOM 790 N GLU A 57 -5.102 -5.396 4.764 1.00 0.00 N ATOM 791 CA GLU A 57 -5.108 -6.806 4.407 1.00 0.00 C ATOM 792 C GLU A 57 -6.472 -7.473 4.592 1.00 0.00 C ATOM 793 O GLU A 57 -6.883 -8.294 3.777 1.00 0.00 O ATOM 794 CB GLU A 57 -4.064 -7.526 5.262 1.00 0.00 C ATOM 795 CG GLU A 57 -2.648 -7.019 5.048 1.00 0.00 C ATOM 796 CD GLU A 57 -1.611 -7.850 5.780 1.00 0.00 C ATOM 797 OE1 GLU A 57 -1.305 -7.524 6.947 1.00 0.00 O ATOM 798 OE2 GLU A 57 -1.071 -8.793 5.172 1.00 0.00 O ATOM 0 H GLU A 57 -4.249 -5.123 5.252 1.00 0.00 H new ATOM 0 HA GLU A 57 -4.873 -6.878 3.345 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -4.327 -7.412 6.314 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -4.097 -8.592 5.039 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -2.423 -7.022 3.982 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.582 -5.984 5.385 1.00 0.00 H new ATOM 805 N ASP A 58 -7.160 -7.128 5.677 1.00 0.00 N ATOM 806 CA ASP A 58 -8.449 -7.693 6.019 1.00 0.00 C ATOM 807 C ASP A 58 -9.478 -7.298 4.957 1.00 0.00 C ATOM 808 O ASP A 58 -10.026 -8.156 4.256 1.00 0.00 O ATOM 809 CB ASP A 58 -8.837 -7.191 7.414 1.00 0.00 C ATOM 810 CG ASP A 58 -10.165 -7.798 7.835 1.00 0.00 C ATOM 811 OD1 ASP A 58 -10.170 -9.022 8.081 1.00 0.00 O ATOM 812 OD2 ASP A 58 -11.151 -7.031 7.874 1.00 0.00 O ATOM 0 H ASP A 58 -6.827 -6.437 6.349 1.00 0.00 H new ATOM 0 HA ASP A 58 -8.409 -8.782 6.041 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -8.062 -7.456 8.133 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.910 -6.103 7.411 1.00 0.00 H new ATOM 817 N PHE A 59 -9.660 -5.979 4.815 1.00 0.00 N ATOM 818 CA PHE A 59 -10.592 -5.289 3.954 1.00 0.00 C ATOM 819 C PHE A 59 -10.309 -5.613 2.495 1.00 0.00 C ATOM 820 O PHE A 59 -11.214 -5.641 1.665 1.00 0.00 O ATOM 821 CB PHE A 59 -10.364 -3.789 4.162 1.00 0.00 C ATOM 822 CG PHE A 59 -10.610 -3.180 5.532 1.00 0.00 C ATOM 823 CD1 PHE A 59 -11.114 -3.939 6.608 1.00 0.00 C ATOM 824 CD2 PHE A 59 -10.325 -1.814 5.725 1.00 0.00 C ATOM 825 CE1 PHE A 59 -11.265 -3.353 7.875 1.00 0.00 C ATOM 826 CE2 PHE A 59 -10.487 -1.226 6.991 1.00 0.00 C ATOM 827 CZ PHE A 59 -10.950 -1.998 8.069 1.00 0.00 C ATOM 0 H PHE A 59 -9.101 -5.319 5.356 1.00 0.00 H new ATOM 0 HA PHE A 59 -11.613 -5.590 4.191 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -9.331 -3.574 3.889 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -10.998 -3.260 3.450 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -11.385 -4.974 6.457 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -9.980 -1.215 4.895 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -11.624 -3.946 8.703 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -10.256 -0.181 7.135 1.00 0.00 H new ATOM 0 HZ PHE A 59 -11.064 -1.551 9.045 1.00 0.00 H new ATOM 837 N VAL A 60 -9.024 -5.779 2.186 1.00 0.00 N ATOM 838 CA VAL A 60 -8.551 -6.053 0.842 1.00 0.00 C ATOM 839 C VAL A 60 -9.334 -7.231 0.251 1.00 0.00 C ATOM 840 O VAL A 60 -9.372 -8.294 0.872 1.00 0.00 O ATOM 841 CB VAL A 60 -7.038 -6.298 0.893 1.00 0.00 C ATOM 842 CG1 VAL A 60 -6.539 -7.236 -0.206 1.00 0.00 C ATOM 843 CG2 VAL A 60 -6.392 -4.938 0.685 1.00 0.00 C ATOM 0 H VAL A 60 -8.276 -5.725 2.877 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.723 -5.203 0.182 1.00 0.00 H new ATOM 0 HB VAL A 60 -6.787 -6.769 1.843 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -5.461 -7.366 -0.112 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -7.031 -8.204 -0.109 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -6.769 -6.808 -1.182 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -5.307 -5.043 0.710 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -6.695 -4.535 -0.281 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.710 -4.259 1.477 1.00 0.00 H new ATOM 853 N PRO A 61 -9.959 -7.067 -0.928 1.00 0.00 N ATOM 854 CA PRO A 61 -10.724 -8.136 -1.545 1.00 0.00 C ATOM 855 C PRO A 61 -9.834 -9.356 -1.764 1.00 0.00 C ATOM 856 O PRO A 61 -8.645 -9.210 -2.035 1.00 0.00 O ATOM 857 CB PRO A 61 -11.237 -7.601 -2.885 1.00 0.00 C ATOM 858 CG PRO A 61 -10.805 -6.135 -2.963 1.00 0.00 C ATOM 859 CD PRO A 61 -9.912 -5.870 -1.748 1.00 0.00 C ATOM 0 HA PRO A 61 -11.554 -8.442 -0.909 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -10.822 -8.172 -3.715 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -12.322 -7.690 -2.948 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -10.265 -5.940 -3.889 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -11.673 -5.476 -2.956 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.890 -5.653 -2.059 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.266 -5.004 -1.189 1.00 0.00 H new ATOM 867 N GLU A 62 -10.402 -10.556 -1.687 1.00 0.00 N ATOM 868 CA GLU A 62 -9.762 -11.825 -1.896 1.00 0.00 C ATOM 869 C GLU A 62 -8.922 -11.833 -3.174 1.00 0.00 C ATOM 870 O GLU A 62 -7.772 -12.265 -3.159 1.00 0.00 O ATOM 871 CB GLU A 62 -10.914 -12.826 -1.906 1.00 0.00 C ATOM 872 CG GLU A 62 -11.257 -13.282 -0.476 1.00 0.00 C ATOM 873 CD GLU A 62 -11.629 -12.113 0.429 1.00 0.00 C ATOM 874 OE1 GLU A 62 -12.401 -11.257 -0.057 1.00 0.00 O ATOM 875 OE2 GLU A 62 -11.054 -12.024 1.537 1.00 0.00 O ATOM 0 H GLU A 62 -11.391 -10.660 -1.460 1.00 0.00 H new ATOM 0 HA GLU A 62 -9.037 -12.072 -1.120 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -11.791 -12.373 -2.368 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -10.645 -13.690 -2.513 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -12.085 -13.990 -0.511 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -10.404 -13.811 -0.051 1.00 0.00 H new ATOM 882 N GLU A 63 -9.478 -11.287 -4.254 1.00 0.00 N ATOM 883 CA GLU A 63 -8.754 -11.019 -5.491 1.00 0.00 C ATOM 884 C GLU A 63 -7.367 -10.414 -5.204 1.00 0.00 C ATOM 885 O GLU A 63 -6.352 -10.871 -5.731 1.00 0.00 O ATOM 886 CB GLU A 63 -9.610 -10.102 -6.375 1.00 0.00 C ATOM 887 CG GLU A 63 -9.037 -9.961 -7.790 1.00 0.00 C ATOM 888 CD GLU A 63 -9.828 -8.987 -8.649 1.00 0.00 C ATOM 889 OE1 GLU A 63 -11.070 -8.988 -8.522 1.00 0.00 O ATOM 890 OE2 GLU A 63 -9.154 -8.253 -9.406 1.00 0.00 O ATOM 0 H GLU A 63 -10.460 -11.015 -4.293 1.00 0.00 H new ATOM 0 HA GLU A 63 -8.576 -11.954 -6.023 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -10.623 -10.499 -6.433 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -9.680 -9.117 -5.913 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -8.002 -9.625 -7.727 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -9.026 -10.938 -8.272 1.00 0.00 H new ATOM 897 N TRP A 64 -7.326 -9.387 -4.352 1.00 0.00 N ATOM 898 CA TRP A 64 -6.151 -8.576 -4.056 1.00 0.00 C ATOM 899 C TRP A 64 -5.450 -8.978 -2.760 1.00 0.00 C ATOM 900 O TRP A 64 -4.333 -8.526 -2.513 1.00 0.00 O ATOM 901 CB TRP A 64 -6.538 -7.092 -4.165 1.00 0.00 C ATOM 902 CG TRP A 64 -7.045 -6.714 -5.535 1.00 0.00 C ATOM 903 CD1 TRP A 64 -6.811 -7.423 -6.667 1.00 0.00 C ATOM 904 CD2 TRP A 64 -7.963 -5.647 -5.939 1.00 0.00 C ATOM 905 NE1 TRP A 64 -7.602 -6.957 -7.686 1.00 0.00 N ATOM 906 CE2 TRP A 64 -8.328 -5.869 -7.299 1.00 0.00 C ATOM 907 CE3 TRP A 64 -8.559 -4.536 -5.302 1.00 0.00 C ATOM 908 CZ2 TRP A 64 -9.260 -5.084 -7.978 1.00 0.00 C ATOM 909 CZ3 TRP A 64 -9.445 -3.692 -6.000 1.00 0.00 C ATOM 910 CH2 TRP A 64 -9.810 -3.978 -7.328 1.00 0.00 C ATOM 0 H TRP A 64 -8.149 -9.088 -3.829 1.00 0.00 H new ATOM 0 HA TRP A 64 -5.377 -8.765 -4.799 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -7.306 -6.867 -3.425 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -5.671 -6.477 -3.922 1.00 0.00 H new ATOM 0 HD1 TRP A 64 -6.105 -8.236 -6.754 1.00 0.00 H new ATOM 0 HE1 TRP A 64 -7.642 -7.372 -8.617 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -8.332 -4.331 -4.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 -9.551 -5.328 -8.989 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -9.848 -2.817 -5.511 1.00 0.00 H new ATOM 0 HH2 TRP A 64 -10.515 -3.343 -7.844 1.00 0.00 H new ATOM 921 N LYS A 65 -5.998 -9.936 -2.007 1.00 0.00 N ATOM 922 CA LYS A 65 -5.214 -10.676 -1.022 1.00 0.00 C ATOM 923 C LYS A 65 -3.936 -11.218 -1.692 1.00 0.00 C ATOM 924 O LYS A 65 -2.871 -11.245 -1.078 1.00 0.00 O ATOM 925 CB LYS A 65 -6.056 -11.749 -0.320 1.00 0.00 C ATOM 926 CG LYS A 65 -7.054 -11.029 0.601 1.00 0.00 C ATOM 927 CD LYS A 65 -7.709 -11.958 1.629 1.00 0.00 C ATOM 928 CE LYS A 65 -8.151 -11.125 2.840 1.00 0.00 C ATOM 929 NZ LYS A 65 -9.362 -10.305 2.591 1.00 0.00 N ATOM 0 H LYS A 65 -6.978 -10.214 -2.062 1.00 0.00 H new ATOM 0 HA LYS A 65 -4.899 -10.007 -0.221 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -6.583 -12.361 -1.052 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.418 -12.420 0.256 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -6.539 -10.224 1.125 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -7.831 -10.567 -0.008 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -8.567 -12.465 1.187 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -7.007 -12.732 1.940 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -8.342 -11.794 3.679 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -7.333 -10.468 3.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -9.514 -9.658 3.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -9.234 -9.753 1.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -10.188 -10.928 2.488 1.00 0.00 H new ATOM 943 N SER A 66 -4.018 -11.552 -2.986 1.00 0.00 N ATOM 944 CA SER A 66 -2.873 -11.828 -3.843 1.00 0.00 C ATOM 945 C SER A 66 -1.813 -10.714 -3.797 1.00 0.00 C ATOM 946 O SER A 66 -0.645 -10.987 -3.522 1.00 0.00 O ATOM 947 CB SER A 66 -3.366 -12.050 -5.279 1.00 0.00 C ATOM 948 OG SER A 66 -4.520 -12.868 -5.264 1.00 0.00 O ATOM 0 H SER A 66 -4.910 -11.638 -3.473 1.00 0.00 H new ATOM 0 HA SER A 66 -2.383 -12.728 -3.471 1.00 0.00 H new ATOM 0 HB2 SER A 66 -3.593 -11.093 -5.748 1.00 0.00 H new ATOM 0 HB3 SER A 66 -2.583 -12.519 -5.874 1.00 0.00 H new ATOM 0 HG SER A 66 -5.315 -12.316 -5.418 1.00 0.00 H new ATOM 954 N TYR A 67 -2.194 -9.459 -4.068 1.00 0.00 N ATOM 955 CA TYR A 67 -1.259 -8.336 -4.016 1.00 0.00 C ATOM 956 C TYR A 67 -0.709 -8.176 -2.618 1.00 0.00 C ATOM 957 O TYR A 67 0.455 -7.822 -2.451 1.00 0.00 O ATOM 958 CB TYR A 67 -1.932 -7.000 -4.352 1.00 0.00 C ATOM 959 CG TYR A 67 -2.186 -6.730 -5.822 1.00 0.00 C ATOM 960 CD1 TYR A 67 -1.141 -6.806 -6.762 1.00 0.00 C ATOM 961 CD2 TYR A 67 -3.467 -6.335 -6.244 1.00 0.00 C ATOM 962 CE1 TYR A 67 -1.397 -6.554 -8.123 1.00 0.00 C ATOM 963 CE2 TYR A 67 -3.723 -6.086 -7.601 1.00 0.00 C ATOM 964 CZ TYR A 67 -2.689 -6.193 -8.544 1.00 0.00 C ATOM 965 OH TYR A 67 -2.930 -5.950 -9.861 1.00 0.00 O ATOM 0 H TYR A 67 -3.146 -9.199 -4.326 1.00 0.00 H new ATOM 0 HA TYR A 67 -0.482 -8.564 -4.746 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -2.885 -6.955 -3.826 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -1.312 -6.195 -3.958 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -0.142 -7.058 -6.439 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -4.260 -6.222 -5.519 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -0.599 -6.638 -8.846 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -4.718 -5.812 -7.920 1.00 0.00 H new ATOM 0 HH TYR A 67 -3.705 -5.356 -9.948 1.00 0.00 H new ATOM 975 N ILE A 68 -1.543 -8.360 -1.602 1.00 0.00 N ATOM 976 CA ILE A 68 -1.068 -8.236 -0.251 1.00 0.00 C ATOM 977 C ILE A 68 0.023 -9.265 0.008 1.00 0.00 C ATOM 978 O ILE A 68 1.098 -8.932 0.513 1.00 0.00 O ATOM 979 CB ILE A 68 -2.281 -8.357 0.669 1.00 0.00 C ATOM 980 CG1 ILE A 68 -2.940 -6.985 0.813 1.00 0.00 C ATOM 981 CG2 ILE A 68 -1.949 -8.936 2.048 1.00 0.00 C ATOM 982 CD1 ILE A 68 -3.048 -6.119 -0.457 1.00 0.00 C ATOM 0 H ILE A 68 -2.532 -8.591 -1.695 1.00 0.00 H new ATOM 0 HA ILE A 68 -0.600 -7.270 -0.059 1.00 0.00 H new ATOM 0 HB ILE A 68 -2.967 -9.066 0.205 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -3.945 -7.133 1.208 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -2.384 -6.420 1.561 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -2.858 -8.993 2.647 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -1.528 -9.935 1.932 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -1.225 -8.293 2.548 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -3.534 -5.175 -0.213 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -2.050 -5.923 -0.849 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -3.636 -6.646 -1.208 1.00 0.00 H new ATOM 994 N GLN A 69 -0.227 -10.511 -0.397 1.00 0.00 N ATOM 995 CA GLN A 69 0.804 -11.519 -0.332 1.00 0.00 C ATOM 996 C GLN A 69 2.016 -11.078 -1.144 1.00 0.00 C ATOM 997 O GLN A 69 3.130 -11.297 -0.704 1.00 0.00 O ATOM 998 CB GLN A 69 0.295 -12.892 -0.773 1.00 0.00 C ATOM 999 CG GLN A 69 1.184 -13.995 -0.171 1.00 0.00 C ATOM 1000 CD GLN A 69 1.179 -14.042 1.357 1.00 0.00 C ATOM 1001 OE1 GLN A 69 2.239 -14.106 1.983 1.00 0.00 O ATOM 1002 NE2 GLN A 69 0.005 -13.995 1.977 1.00 0.00 N ATOM 0 H GLN A 69 -1.122 -10.832 -0.766 1.00 0.00 H new ATOM 0 HA GLN A 69 1.107 -11.627 0.709 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.737 -13.028 -0.451 1.00 0.00 H new ATOM 0 HB3 GLN A 69 0.301 -12.960 -1.861 1.00 0.00 H new ATOM 0 HG2 GLN A 69 0.854 -14.961 -0.554 1.00 0.00 H new ATOM 0 HG3 GLN A 69 2.208 -13.849 -0.515 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -0.857 -13.942 1.434 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -0.035 -14.012 2.996 1.00 0.00 H new ATOM 1011 N LYS A 70 1.820 -10.441 -2.299 1.00 0.00 N ATOM 1012 CA LYS A 70 2.916 -9.903 -3.098 1.00 0.00 C ATOM 1013 C LYS A 70 3.756 -8.879 -2.325 1.00 0.00 C ATOM 1014 O LYS A 70 4.967 -9.049 -2.216 1.00 0.00 O ATOM 1015 CB LYS A 70 2.386 -9.328 -4.421 1.00 0.00 C ATOM 1016 CG LYS A 70 3.496 -9.155 -5.465 1.00 0.00 C ATOM 1017 CD LYS A 70 2.876 -8.654 -6.779 1.00 0.00 C ATOM 1018 CE LYS A 70 3.923 -8.493 -7.886 1.00 0.00 C ATOM 1019 NZ LYS A 70 4.800 -7.329 -7.666 1.00 0.00 N ATOM 0 H LYS A 70 0.897 -10.285 -2.705 1.00 0.00 H new ATOM 0 HA LYS A 70 3.588 -10.728 -3.332 1.00 0.00 H new ATOM 0 HB2 LYS A 70 1.615 -9.988 -4.819 1.00 0.00 H new ATOM 0 HB3 LYS A 70 1.914 -8.364 -4.233 1.00 0.00 H new ATOM 0 HG2 LYS A 70 4.242 -8.446 -5.107 1.00 0.00 H new ATOM 0 HG3 LYS A 70 4.010 -10.102 -5.629 1.00 0.00 H new ATOM 0 HD2 LYS A 70 2.107 -9.354 -7.107 1.00 0.00 H new ATOM 0 HD3 LYS A 70 2.383 -7.698 -6.605 1.00 0.00 H new ATOM 0 HE2 LYS A 70 4.530 -9.396 -7.942 1.00 0.00 H new ATOM 0 HE3 LYS A 70 3.419 -8.388 -8.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 5.543 -7.312 -8.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 4.238 -6.456 -7.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 5.238 -7.398 -6.725 1.00 0.00 H new ATOM 1033 N ASN A 71 3.145 -7.818 -1.791 1.00 0.00 N ATOM 1034 CA ASN A 71 3.806 -6.858 -0.919 1.00 0.00 C ATOM 1035 C ASN A 71 4.550 -7.556 0.209 1.00 0.00 C ATOM 1036 O ASN A 71 5.665 -7.168 0.541 1.00 0.00 O ATOM 1037 CB ASN A 71 2.760 -5.907 -0.327 1.00 0.00 C ATOM 1038 CG ASN A 71 2.300 -4.835 -1.303 1.00 0.00 C ATOM 1039 OD1 ASN A 71 2.592 -3.655 -1.130 1.00 0.00 O ATOM 1040 ND2 ASN A 71 1.579 -5.229 -2.347 1.00 0.00 N ATOM 0 H ASN A 71 2.162 -7.603 -1.958 1.00 0.00 H new ATOM 0 HA ASN A 71 4.531 -6.300 -1.511 1.00 0.00 H new ATOM 0 HB2 ASN A 71 1.896 -6.486 -0.001 1.00 0.00 H new ATOM 0 HB3 ASN A 71 3.176 -5.427 0.559 1.00 0.00 H new ATOM 0 HD21 ASN A 71 1.253 -4.544 -3.030 1.00 0.00 H new ATOM 0 HD22 ASN A 71 1.351 -6.216 -2.466 1.00 0.00 H new ATOM 1047 N ARG A 72 3.965 -8.602 0.792 1.00 0.00 N ATOM 1048 CA ARG A 72 4.695 -9.420 1.729 1.00 0.00 C ATOM 1049 C ARG A 72 5.919 -10.046 1.047 1.00 0.00 C ATOM 1050 O ARG A 72 7.048 -9.822 1.471 1.00 0.00 O ATOM 1051 CB ARG A 72 3.738 -10.470 2.297 1.00 0.00 C ATOM 1052 CG ARG A 72 3.047 -9.914 3.537 1.00 0.00 C ATOM 1053 CD ARG A 72 1.911 -10.814 4.039 1.00 0.00 C ATOM 1054 NE ARG A 72 1.185 -10.144 5.137 1.00 0.00 N ATOM 1055 CZ ARG A 72 1.704 -9.829 6.335 1.00 0.00 C ATOM 1056 NH1 ARG A 72 2.853 -10.395 6.702 1.00 0.00 N ATOM 1057 NH2 ARG A 72 1.107 -8.952 7.151 1.00 0.00 N ATOM 0 H ARG A 72 3.001 -8.891 0.628 1.00 0.00 H new ATOM 0 HA ARG A 72 5.076 -8.818 2.554 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.996 -10.744 1.547 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.286 -11.378 2.550 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.783 -9.788 4.331 1.00 0.00 H new ATOM 0 HG3 ARG A 72 2.648 -8.925 3.312 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.225 -11.038 3.222 1.00 0.00 H new ATOM 0 HD3 ARG A 72 2.315 -11.765 4.386 1.00 0.00 H new ATOM 0 HE ARG A 72 0.208 -9.900 4.972 1.00 0.00 H new ATOM 0 HH11 ARG A 72 3.320 -11.053 6.078 1.00 0.00 H new ATOM 0 HH12 ARG A 72 3.266 -10.171 7.607 1.00 0.00 H new ATOM 0 HH21 ARG A 72 0.235 -8.504 6.868 1.00 0.00 H new ATOM 0 HH22 ARG A 72 1.524 -8.732 8.055 1.00 0.00 H new ATOM 1071 N ASP A 73 5.713 -10.827 -0.016 1.00 0.00 N ATOM 1072 CA ASP A 73 6.716 -11.647 -0.674 1.00 0.00 C ATOM 1073 C ASP A 73 7.875 -10.816 -1.192 1.00 0.00 C ATOM 1074 O ASP A 73 9.009 -11.282 -1.256 1.00 0.00 O ATOM 1075 CB ASP A 73 6.061 -12.462 -1.782 1.00 0.00 C ATOM 1076 CG ASP A 73 6.189 -13.952 -1.508 1.00 0.00 C ATOM 1077 OD1 ASP A 73 7.249 -14.509 -1.857 1.00 0.00 O ATOM 1078 OD2 ASP A 73 5.256 -14.492 -0.866 1.00 0.00 O ATOM 0 H ASP A 73 4.797 -10.904 -0.457 1.00 0.00 H new ATOM 0 HA ASP A 73 7.140 -12.334 0.059 1.00 0.00 H new ATOM 0 HB2 ASP A 73 5.008 -12.192 -1.863 1.00 0.00 H new ATOM 0 HB3 ASP A 73 6.526 -12.223 -2.738 1.00 0.00 H new ATOM 1083 N PHE A 74 7.597 -9.564 -1.539 1.00 0.00 N ATOM 1084 CA PHE A 74 8.613 -8.575 -1.825 1.00 0.00 C ATOM 1085 C PHE A 74 9.705 -8.582 -0.741 1.00 0.00 C ATOM 1086 O PHE A 74 10.882 -8.676 -1.093 1.00 0.00 O ATOM 1087 CB PHE A 74 7.923 -7.215 -2.024 1.00 0.00 C ATOM 1088 CG PHE A 74 7.613 -6.834 -3.464 1.00 0.00 C ATOM 1089 CD1 PHE A 74 7.393 -7.815 -4.454 1.00 0.00 C ATOM 1090 CD2 PHE A 74 7.685 -5.481 -3.840 1.00 0.00 C ATOM 1091 CE1 PHE A 74 7.431 -7.461 -5.814 1.00 0.00 C ATOM 1092 CE2 PHE A 74 7.652 -5.120 -5.196 1.00 0.00 C ATOM 1093 CZ PHE A 74 7.549 -6.111 -6.187 1.00 0.00 C ATOM 0 H PHE A 74 6.645 -9.209 -1.629 1.00 0.00 H new ATOM 0 HA PHE A 74 9.141 -8.809 -2.749 1.00 0.00 H new ATOM 0 HB2 PHE A 74 6.991 -7.216 -1.460 1.00 0.00 H new ATOM 0 HB3 PHE A 74 8.557 -6.441 -1.592 1.00 0.00 H new ATOM 0 HD1 PHE A 74 7.196 -8.837 -4.167 1.00 0.00 H new ATOM 0 HD2 PHE A 74 7.766 -4.716 -3.082 1.00 0.00 H new ATOM 0 HE1 PHE A 74 7.369 -8.227 -6.573 1.00 0.00 H new ATOM 0 HE2 PHE A 74 7.706 -4.079 -5.478 1.00 0.00 H new ATOM 0 HZ PHE A 74 7.560 -5.836 -7.231 1.00 0.00 H new ATOM 1103 N PHE A 75 9.332 -8.561 0.545 1.00 0.00 N ATOM 1104 CA PHE A 75 10.255 -8.341 1.662 1.00 0.00 C ATOM 1105 C PHE A 75 10.349 -9.480 2.682 1.00 0.00 C ATOM 1106 O PHE A 75 11.190 -9.459 3.576 1.00 0.00 O ATOM 1107 CB PHE A 75 9.846 -7.041 2.356 1.00 0.00 C ATOM 1108 CG PHE A 75 9.563 -5.888 1.409 1.00 0.00 C ATOM 1109 CD1 PHE A 75 10.601 -5.326 0.646 1.00 0.00 C ATOM 1110 CD2 PHE A 75 8.238 -5.467 1.203 1.00 0.00 C ATOM 1111 CE1 PHE A 75 10.312 -4.356 -0.329 1.00 0.00 C ATOM 1112 CE2 PHE A 75 7.945 -4.492 0.236 1.00 0.00 C ATOM 1113 CZ PHE A 75 8.981 -3.958 -0.549 1.00 0.00 C ATOM 0 H PHE A 75 8.366 -8.699 0.841 1.00 0.00 H new ATOM 0 HA PHE A 75 11.256 -8.289 1.234 1.00 0.00 H new ATOM 0 HB2 PHE A 75 8.956 -7.228 2.957 1.00 0.00 H new ATOM 0 HB3 PHE A 75 10.639 -6.745 3.043 1.00 0.00 H new ATOM 0 HD1 PHE A 75 11.621 -5.640 0.809 1.00 0.00 H new ATOM 0 HD2 PHE A 75 7.441 -5.896 1.792 1.00 0.00 H new ATOM 0 HE1 PHE A 75 11.111 -3.917 -0.908 1.00 0.00 H new ATOM 0 HE2 PHE A 75 6.929 -4.154 0.096 1.00 0.00 H new ATOM 0 HZ PHE A 75 8.755 -3.240 -1.323 1.00 0.00 H new ATOM 1123 N LYS A 76 9.457 -10.453 2.563 1.00 0.00 N ATOM 1124 CA LYS A 76 9.300 -11.584 3.475 1.00 0.00 C ATOM 1125 C LYS A 76 10.460 -12.569 3.313 1.00 0.00 C ATOM 1126 O LYS A 76 10.936 -13.151 4.285 1.00 0.00 O ATOM 1127 CB LYS A 76 7.957 -12.249 3.148 1.00 0.00 C ATOM 1128 CG LYS A 76 7.631 -13.524 3.939 1.00 0.00 C ATOM 1129 CD LYS A 76 6.214 -14.036 3.610 1.00 0.00 C ATOM 1130 CE LYS A 76 6.021 -14.175 2.090 1.00 0.00 C ATOM 1131 NZ LYS A 76 4.787 -14.871 1.681 1.00 0.00 N ATOM 0 H LYS A 76 8.790 -10.479 1.792 1.00 0.00 H new ATOM 0 HA LYS A 76 9.311 -11.250 4.513 1.00 0.00 H new ATOM 0 HB2 LYS A 76 7.162 -11.523 3.322 1.00 0.00 H new ATOM 0 HB3 LYS A 76 7.942 -12.490 2.085 1.00 0.00 H new ATOM 0 HG2 LYS A 76 8.363 -14.297 3.706 1.00 0.00 H new ATOM 0 HG3 LYS A 76 7.709 -13.323 5.007 1.00 0.00 H new ATOM 0 HD2 LYS A 76 6.050 -15.000 4.091 1.00 0.00 H new ATOM 0 HD3 LYS A 76 5.471 -13.348 4.014 1.00 0.00 H new ATOM 0 HE2 LYS A 76 6.023 -13.180 1.646 1.00 0.00 H new ATOM 0 HE3 LYS A 76 6.876 -14.710 1.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 4.783 -14.993 0.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 4.746 -15.804 2.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 3.960 -14.308 1.967 1.00 0.00 H new ATOM 1145 N LYS A 77 10.857 -12.782 2.061 1.00 0.00 N ATOM 1146 CA LYS A 77 12.038 -13.479 1.621 1.00 0.00 C ATOM 1147 C LYS A 77 12.979 -12.431 1.038 1.00 0.00 C ATOM 1148 O LYS A 77 12.487 -11.298 0.827 1.00 0.00 O ATOM 1149 CB LYS A 77 11.613 -14.519 0.575 1.00 0.00 C ATOM 1150 CG LYS A 77 10.620 -14.093 -0.530 1.00 0.00 C ATOM 1151 CD LYS A 77 11.214 -13.852 -1.932 1.00 0.00 C ATOM 1152 CE LYS A 77 12.151 -12.643 -2.113 1.00 0.00 C ATOM 1153 NZ LYS A 77 11.594 -11.389 -1.568 1.00 0.00 N ATOM 1154 OXT LYS A 77 14.127 -12.791 0.710 1.00 0.00 O ATOM 0 H LYS A 77 10.308 -12.439 1.272 1.00 0.00 H new ATOM 0 HA LYS A 77 12.548 -14.005 2.428 1.00 0.00 H new ATOM 0 HB2 LYS A 77 12.516 -14.885 0.086 1.00 0.00 H new ATOM 0 HB3 LYS A 77 11.174 -15.363 1.107 1.00 0.00 H new ATOM 0 HG2 LYS A 77 9.851 -14.861 -0.613 1.00 0.00 H new ATOM 0 HG3 LYS A 77 10.123 -13.178 -0.208 1.00 0.00 H new ATOM 0 HD2 LYS A 77 11.762 -14.748 -2.223 1.00 0.00 H new ATOM 0 HD3 LYS A 77 10.386 -13.743 -2.633 1.00 0.00 H new ATOM 0 HE2 LYS A 77 13.103 -12.853 -1.625 1.00 0.00 H new ATOM 0 HE3 LYS A 77 12.360 -12.509 -3.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 11.740 -10.619 -2.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 10.576 -11.508 -1.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 12.073 -11.155 -0.675 1.00 0.00 H new TER 1168 LYS A 77 HETATM 1169 FE1 F3S A 78 -0.327 4.571 -4.988 1.00 0.00 FE HETATM 1170 FE3 F3S A 78 -1.873 6.080 -3.484 1.00 0.00 FE HETATM 1171 FE4 F3S A 78 0.594 5.911 -2.930 1.00 0.00 FE HETATM 1172 S1 F3S A 78 -1.875 6.019 -5.611 1.00 0.00 S HETATM 1173 S2 F3S A 78 1.572 5.873 -4.930 1.00 0.00 S HETATM 1174 S3 F3S A 78 -0.800 4.316 -2.803 1.00 0.00 S HETATM 1175 S4 F3S A 78 -0.444 7.903 -3.050 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 3.186 3.621 7.100 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 1.631 1.629 7.499 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 1.116 3.803 8.622 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 0.767 3.593 6.143 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -0.374 2.476 7.508 1.00 0.00 S HETATM 1181 S2 SF4 A 79 1.704 5.233 7.227 1.00 0.00 S HETATM 1182 S3 SF4 A 79 2.375 2.199 5.523 1.00 0.00 S HETATM 1183 S4 SF4 A 79 2.816 2.478 9.022 1.00 0.00 S