USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 610 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 SER OG : rot -96:sc= -0.186! USER MOD Set 1.2: A 71 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 45 MET CE :methyl 172:sc= -0.0135 (180deg=-0.0763) USER MOD Set 2.2: A 81 MET CE :methyl 164:sc= -7.83! (180deg=-9.07!) USER MOD Set 3.1: A 13 THR OG1 : rot 180:sc= -0.0373 USER MOD Set 3.2: A 16 GLN : amide:sc= -0.379 K(o=-0.42,f=-4!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -3.12! C(o=-3.1!,f=-4.6!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.552 K(o=-0.55,f=-3.1!) USER MOD Single : A 21 LYS NZ :NH3+ -142:sc= 0.0957 (180deg=0) USER MOD Single : A 35 CYS SG : rot 59:sc= 0.217 USER MOD Single : A 37 SER OG : rot 180:sc= 0.0191 USER MOD Single : A 38 THR OG1 : rot -140:sc= -5.43! USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl -179:sc= 0 (180deg=-0.00109) USER MOD Single : A 50 GLN : amide:sc= -2.77 K(o=-2.8,f=-8!) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 53 THR OG1 : rot 180:sc= -1.28! USER MOD Single : A 58 GLN : amide:sc= -5.13! C(o=-5.1!,f=-2.4!) USER MOD Single : A 60 MET CE :methyl 162:sc= -5.92! (180deg=-6.55!) USER MOD Single : A 80 MET CE :methyl -159:sc= -2.62! (180deg=-3.62) USER MOD Single : A 84 CYS SG : rot 122:sc= 0.552 USER MOD Single : A 85 MET CE :methyl -169:sc= -0.2 (180deg=-0.344) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 78.228 -3.098 8.610 1.00 1.29 N ATOM 64 CA TYR A 5 77.517 -2.713 7.355 1.00 1.15 C ATOM 65 C TYR A 5 78.157 -1.466 6.740 1.00 1.04 C ATOM 66 O TYR A 5 78.368 -1.391 5.546 1.00 1.02 O ATOM 67 CB TYR A 5 76.079 -2.429 7.785 1.00 1.16 C ATOM 68 CG TYR A 5 75.462 -3.695 8.326 1.00 1.39 C ATOM 69 CD1 TYR A 5 74.845 -4.601 7.454 1.00 1.89 C ATOM 70 CD2 TYR A 5 75.510 -3.967 9.698 1.00 1.97 C ATOM 71 CE1 TYR A 5 74.276 -5.778 7.955 1.00 2.12 C ATOM 72 CE2 TYR A 5 74.942 -5.145 10.199 1.00 2.21 C ATOM 73 CZ TYR A 5 74.325 -6.050 9.327 1.00 1.97 C ATOM 74 OH TYR A 5 73.765 -7.210 9.821 1.00 2.28 O ATOM 0 HA TYR A 5 77.566 -3.495 6.597 1.00 1.15 H new ATOM 0 HB2 TYR A 5 76.062 -1.648 8.546 1.00 1.16 H new ATOM 0 HB3 TYR A 5 75.500 -2.061 6.938 1.00 1.16 H new ATOM 0 HD1 TYR A 5 74.808 -4.392 6.395 1.00 1.89 H new ATOM 0 HD2 TYR A 5 75.985 -3.268 10.371 1.00 1.97 H new ATOM 0 HE1 TYR A 5 73.799 -6.476 7.283 1.00 2.12 H new ATOM 0 HE2 TYR A 5 74.980 -5.355 11.258 1.00 2.21 H new ATOM 0 HH TYR A 5 73.887 -7.244 10.793 1.00 2.28 H new ATOM 84 N LYS A 6 78.469 -0.485 7.543 1.00 1.08 N ATOM 85 CA LYS A 6 79.096 0.751 6.991 1.00 1.15 C ATOM 86 C LYS A 6 80.266 0.378 6.076 1.00 1.34 C ATOM 87 O LYS A 6 80.656 1.135 5.210 1.00 1.48 O ATOM 88 CB LYS A 6 79.592 1.526 8.212 1.00 1.28 C ATOM 89 CG LYS A 6 80.797 0.807 8.819 1.00 1.93 C ATOM 90 CD LYS A 6 81.117 1.412 10.187 1.00 2.17 C ATOM 91 CE LYS A 6 81.835 2.750 9.999 1.00 3.13 C ATOM 92 NZ LYS A 6 82.345 3.106 11.353 1.00 3.45 N ATOM 0 H LYS A 6 78.318 -0.485 8.552 1.00 1.08 H new ATOM 0 HA LYS A 6 78.399 1.341 6.395 1.00 1.15 H new ATOM 0 HB2 LYS A 6 79.868 2.541 7.924 1.00 1.28 H new ATOM 0 HB3 LYS A 6 78.795 1.610 8.951 1.00 1.28 H new ATOM 0 HG2 LYS A 6 80.585 -0.257 8.921 1.00 1.93 H new ATOM 0 HG3 LYS A 6 81.659 0.899 8.158 1.00 1.93 H new ATOM 0 HD2 LYS A 6 80.199 1.557 10.756 1.00 2.17 H new ATOM 0 HD3 LYS A 6 81.743 0.729 10.761 1.00 2.17 H new ATOM 0 HE2 LYS A 6 82.650 2.663 9.280 1.00 3.13 H new ATOM 0 HE3 LYS A 6 81.155 3.513 9.620 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 82.850 4.014 11.306 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 81.546 3.188 12.014 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 82.995 2.365 11.685 1.00 3.45 H new ATOM 106 N ALA A 7 80.824 -0.788 6.261 1.00 1.45 N ATOM 107 CA ALA A 7 81.963 -1.215 5.399 1.00 1.74 C ATOM 108 C ALA A 7 81.437 -1.963 4.173 1.00 1.74 C ATOM 109 O ALA A 7 81.961 -1.839 3.084 1.00 1.92 O ATOM 110 CB ALA A 7 82.798 -2.146 6.279 1.00 1.95 C ATOM 0 H ALA A 7 80.540 -1.463 6.971 1.00 1.45 H new ATOM 0 HA ALA A 7 82.547 -0.371 5.033 1.00 1.74 H new ATOM 0 HB1 ALA A 7 83.659 -2.505 5.715 1.00 1.95 H new ATOM 0 HB2 ALA A 7 83.142 -1.603 7.160 1.00 1.95 H new ATOM 0 HB3 ALA A 7 82.189 -2.995 6.591 1.00 1.95 H new ATOM 116 N ALA A 8 80.398 -2.737 4.341 1.00 1.60 N ATOM 117 CA ALA A 8 79.832 -3.491 3.187 1.00 1.68 C ATOM 118 C ALA A 8 79.313 -2.515 2.128 1.00 1.49 C ATOM 119 O ALA A 8 79.408 -2.761 0.941 1.00 1.62 O ATOM 120 CB ALA A 8 78.680 -4.306 3.774 1.00 1.71 C ATOM 0 H ALA A 8 79.917 -2.879 5.229 1.00 1.60 H new ATOM 0 HA ALA A 8 80.573 -4.126 2.702 1.00 1.68 H new ATOM 0 HB1 ALA A 8 78.209 -4.891 2.984 1.00 1.71 H new ATOM 0 HB2 ALA A 8 79.063 -4.976 4.543 1.00 1.71 H new ATOM 0 HB3 ALA A 8 77.945 -3.632 4.214 1.00 1.71 H new ATOM 126 N VAL A 9 78.765 -1.409 2.549 1.00 1.25 N ATOM 127 CA VAL A 9 78.240 -0.416 1.571 1.00 1.20 C ATOM 128 C VAL A 9 79.393 0.199 0.775 1.00 1.40 C ATOM 129 O VAL A 9 79.289 0.427 -0.414 1.00 1.41 O ATOM 130 CB VAL A 9 77.548 0.648 2.420 1.00 1.13 C ATOM 131 CG1 VAL A 9 76.907 1.695 1.508 1.00 1.83 C ATOM 132 CG2 VAL A 9 76.466 -0.013 3.276 1.00 1.52 C ATOM 0 H VAL A 9 78.658 -1.150 3.530 1.00 1.25 H new ATOM 0 HA VAL A 9 77.559 -0.867 0.849 1.00 1.20 H new ATOM 0 HB VAL A 9 78.281 1.132 3.065 1.00 1.13 H new ATOM 0 HG11 VAL A 9 76.414 2.454 2.116 1.00 1.83 H new ATOM 0 HG12 VAL A 9 77.677 2.165 0.896 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.173 1.214 0.862 1.00 1.83 H new ATOM 0 HG21 VAL A 9 75.970 0.744 3.884 1.00 1.52 H new ATOM 0 HG22 VAL A 9 75.734 -0.496 2.628 1.00 1.52 H new ATOM 0 HG23 VAL A 9 76.922 -0.759 3.927 1.00 1.52 H new ATOM 142 N GLU A 10 80.495 0.466 1.420 1.00 1.64 N ATOM 143 CA GLU A 10 81.655 1.063 0.700 1.00 1.94 C ATOM 144 C GLU A 10 82.303 0.016 -0.208 1.00 1.97 C ATOM 145 O GLU A 10 82.991 0.341 -1.155 1.00 2.19 O ATOM 146 CB GLU A 10 82.626 1.495 1.799 1.00 2.23 C ATOM 147 CG GLU A 10 82.163 2.824 2.398 1.00 2.75 C ATOM 148 CD GLU A 10 83.296 3.431 3.228 1.00 3.11 C ATOM 149 OE1 GLU A 10 84.257 2.726 3.489 1.00 3.35 O ATOM 150 OE2 GLU A 10 83.184 4.592 3.588 1.00 3.61 O ATOM 0 H GLU A 10 80.642 0.296 2.415 1.00 1.64 H new ATOM 0 HA GLU A 10 81.363 1.900 0.065 1.00 1.94 H new ATOM 0 HB2 GLU A 10 82.675 0.732 2.576 1.00 2.23 H new ATOM 0 HB3 GLU A 10 83.631 1.599 1.390 1.00 2.23 H new ATOM 0 HG2 GLU A 10 81.871 3.511 1.604 1.00 2.75 H new ATOM 0 HG3 GLU A 10 81.284 2.667 3.023 1.00 2.75 H new ATOM 157 N GLN A 11 82.089 -1.241 0.075 1.00 1.87 N ATOM 158 CA GLN A 11 82.693 -2.308 -0.773 1.00 2.00 C ATOM 159 C GLN A 11 82.118 -2.244 -2.191 1.00 1.46 C ATOM 160 O GLN A 11 82.678 -2.784 -3.123 1.00 1.69 O ATOM 161 CB GLN A 11 82.306 -3.623 -0.095 1.00 2.54 C ATOM 162 CG GLN A 11 83.531 -4.220 0.599 1.00 3.27 C ATOM 163 CD GLN A 11 84.129 -3.190 1.559 1.00 3.83 C ATOM 164 OE1 GLN A 11 84.760 -2.242 1.136 1.00 4.41 O ATOM 165 NE2 GLN A 11 83.959 -3.338 2.845 1.00 3.95 N ATOM 0 H GLN A 11 81.523 -1.574 0.855 1.00 1.87 H new ATOM 0 HA GLN A 11 83.774 -2.201 -0.863 1.00 2.00 H new ATOM 0 HB2 GLN A 11 81.512 -3.450 0.631 1.00 2.54 H new ATOM 0 HB3 GLN A 11 81.916 -4.324 -0.833 1.00 2.54 H new ATOM 0 HG2 GLN A 11 83.250 -5.121 1.145 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.274 -4.516 -0.142 1.00 3.27 H new ATOM 0 HE21 GLN A 11 83.429 -4.134 3.201 1.00 3.95 H new ATOM 0 HE22 GLN A 11 84.356 -2.658 3.493 1.00 3.95 H new ATOM 174 N LEU A 12 81.002 -1.588 -2.359 1.00 1.14 N ATOM 175 CA LEU A 12 80.393 -1.490 -3.718 1.00 1.23 C ATOM 176 C LEU A 12 81.199 -0.520 -4.586 1.00 1.75 C ATOM 177 O LEU A 12 81.218 0.671 -4.350 1.00 2.52 O ATOM 178 CB LEU A 12 78.980 -0.955 -3.484 1.00 1.10 C ATOM 179 CG LEU A 12 78.221 -1.900 -2.552 1.00 1.16 C ATOM 180 CD1 LEU A 12 77.077 -1.143 -1.875 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.650 -3.065 -3.364 1.00 1.62 C ATOM 0 H LEU A 12 80.486 -1.116 -1.616 1.00 1.14 H new ATOM 0 HA LEU A 12 80.382 -2.449 -4.237 1.00 1.23 H new ATOM 0 HB2 LEU A 12 79.026 0.043 -3.048 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.453 -0.864 -4.434 1.00 1.10 H new ATOM 0 HG LEU A 12 78.902 -2.283 -1.792 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.537 -1.818 -1.211 1.00 1.74 H new ATOM 0 HD12 LEU A 12 77.482 -0.312 -1.297 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.396 -0.759 -2.634 1.00 1.74 H new ATOM 0 HD21 LEU A 12 77.109 -3.740 -2.701 1.00 1.62 H new ATOM 0 HD22 LEU A 12 76.970 -2.680 -4.124 1.00 1.62 H new ATOM 0 HD23 LEU A 12 78.464 -3.606 -3.846 1.00 1.62 H new ATOM 193 N THR A 13 81.864 -1.022 -5.591 1.00 1.74 N ATOM 194 CA THR A 13 82.667 -0.128 -6.473 1.00 2.37 C ATOM 195 C THR A 13 81.843 1.097 -6.875 1.00 2.28 C ATOM 196 O THR A 13 80.641 1.023 -7.038 1.00 1.84 O ATOM 197 CB THR A 13 83.002 -0.976 -7.702 1.00 2.87 C ATOM 198 OG1 THR A 13 81.915 -1.845 -7.984 1.00 2.80 O ATOM 199 CG2 THR A 13 84.262 -1.801 -7.428 1.00 3.47 C ATOM 0 H THR A 13 81.886 -2.011 -5.839 1.00 1.74 H new ATOM 0 HA THR A 13 83.565 0.241 -5.977 1.00 2.37 H new ATOM 0 HB THR A 13 83.178 -0.324 -8.558 1.00 2.87 H new ATOM 0 HG1 THR A 13 82.126 -2.388 -8.772 1.00 2.80 H new ATOM 0 HG21 THR A 13 84.499 -2.404 -8.304 1.00 3.47 H new ATOM 0 HG22 THR A 13 85.095 -1.132 -7.212 1.00 3.47 H new ATOM 0 HG23 THR A 13 84.090 -2.455 -6.573 1.00 3.47 H new ATOM 207 N GLU A 14 82.478 2.226 -7.038 1.00 2.79 N ATOM 208 CA GLU A 14 81.730 3.454 -7.430 1.00 2.85 C ATOM 209 C GLU A 14 80.781 3.148 -8.592 1.00 2.54 C ATOM 210 O GLU A 14 79.715 3.718 -8.703 1.00 2.21 O ATOM 211 CB GLU A 14 82.806 4.450 -7.866 1.00 3.57 C ATOM 212 CG GLU A 14 83.566 4.956 -6.637 1.00 3.91 C ATOM 213 CD GLU A 14 85.014 5.263 -7.024 1.00 4.24 C ATOM 214 OE1 GLU A 14 85.348 5.081 -8.183 1.00 4.66 O ATOM 215 OE2 GLU A 14 85.765 5.674 -6.154 1.00 4.48 O ATOM 0 H GLU A 14 83.483 2.351 -6.916 1.00 2.79 H new ATOM 0 HA GLU A 14 81.119 3.843 -6.615 1.00 2.85 H new ATOM 0 HB2 GLU A 14 83.496 3.973 -8.562 1.00 3.57 H new ATOM 0 HB3 GLU A 14 82.349 5.287 -8.393 1.00 3.57 H new ATOM 0 HG2 GLU A 14 83.086 5.852 -6.243 1.00 3.91 H new ATOM 0 HG3 GLU A 14 83.541 4.206 -5.846 1.00 3.91 H new ATOM 222 N GLU A 15 81.163 2.251 -9.460 1.00 2.73 N ATOM 223 CA GLU A 15 80.285 1.908 -10.616 1.00 2.59 C ATOM 224 C GLU A 15 79.048 1.143 -10.135 1.00 2.19 C ATOM 225 O GLU A 15 78.043 1.080 -10.816 1.00 2.08 O ATOM 226 CB GLU A 15 81.145 1.023 -11.519 1.00 3.01 C ATOM 227 CG GLU A 15 81.460 -0.290 -10.800 1.00 3.67 C ATOM 228 CD GLU A 15 82.614 -0.998 -11.512 1.00 4.32 C ATOM 229 OE1 GLU A 15 83.719 -0.483 -11.466 1.00 4.98 O ATOM 230 OE2 GLU A 15 82.374 -2.045 -12.093 1.00 4.51 O ATOM 0 H GLU A 15 82.045 1.741 -9.419 1.00 2.73 H new ATOM 0 HA GLU A 15 79.926 2.795 -11.137 1.00 2.59 H new ATOM 0 HB2 GLU A 15 80.621 0.821 -12.453 1.00 3.01 H new ATOM 0 HB3 GLU A 15 82.070 1.539 -11.777 1.00 3.01 H new ATOM 0 HG2 GLU A 15 81.726 -0.093 -9.761 1.00 3.67 H new ATOM 0 HG3 GLU A 15 80.578 -0.931 -10.788 1.00 3.67 H new ATOM 237 N GLN A 16 79.113 0.560 -8.970 1.00 2.04 N ATOM 238 CA GLN A 16 77.940 -0.202 -8.450 1.00 1.73 C ATOM 239 C GLN A 16 76.936 0.749 -7.793 1.00 1.35 C ATOM 240 O GLN A 16 75.819 0.899 -8.245 1.00 1.17 O ATOM 241 CB GLN A 16 78.522 -1.166 -7.416 1.00 1.74 C ATOM 242 CG GLN A 16 77.470 -2.216 -7.047 1.00 2.16 C ATOM 243 CD GLN A 16 78.091 -3.612 -7.126 1.00 2.30 C ATOM 244 OE1 GLN A 16 79.250 -3.756 -7.456 1.00 3.06 O ATOM 245 NE2 GLN A 16 77.360 -4.655 -6.836 1.00 2.19 N ATOM 0 H GLN A 16 79.927 0.578 -8.355 1.00 2.04 H new ATOM 0 HA GLN A 16 77.405 -0.726 -9.242 1.00 1.73 H new ATOM 0 HB2 GLN A 16 79.411 -1.652 -7.817 1.00 1.74 H new ATOM 0 HB3 GLN A 16 78.832 -0.618 -6.526 1.00 1.74 H new ATOM 0 HG2 GLN A 16 77.093 -2.031 -6.041 1.00 2.16 H new ATOM 0 HG3 GLN A 16 76.619 -2.146 -7.724 1.00 2.16 H new ATOM 0 HE21 GLN A 16 76.386 -4.534 -6.559 1.00 2.19 H new ATOM 0 HE22 GLN A 16 77.763 -5.591 -6.887 1.00 2.19 H new ATOM 254 N LYS A 17 77.325 1.389 -6.724 1.00 1.41 N ATOM 255 CA LYS A 17 76.393 2.327 -6.034 1.00 1.21 C ATOM 256 C LYS A 17 75.847 3.362 -7.022 1.00 1.08 C ATOM 257 O LYS A 17 74.749 3.860 -6.870 1.00 0.97 O ATOM 258 CB LYS A 17 77.243 3.010 -4.964 1.00 1.52 C ATOM 259 CG LYS A 17 78.518 3.565 -5.603 1.00 2.28 C ATOM 260 CD LYS A 17 79.727 3.178 -4.749 1.00 2.64 C ATOM 261 CE LYS A 17 80.393 4.443 -4.203 1.00 2.74 C ATOM 262 NZ LYS A 17 79.677 4.736 -2.929 1.00 2.91 N ATOM 0 H LYS A 17 78.248 1.303 -6.298 1.00 1.41 H new ATOM 0 HA LYS A 17 75.532 1.811 -5.609 1.00 1.21 H new ATOM 0 HB2 LYS A 17 76.678 3.816 -4.495 1.00 1.52 H new ATOM 0 HB3 LYS A 17 77.497 2.299 -4.178 1.00 1.52 H new ATOM 0 HG2 LYS A 17 78.632 3.172 -6.613 1.00 2.28 H new ATOM 0 HG3 LYS A 17 78.452 4.650 -5.689 1.00 2.28 H new ATOM 0 HD2 LYS A 17 79.414 2.535 -3.926 1.00 2.64 H new ATOM 0 HD3 LYS A 17 80.439 2.608 -5.345 1.00 2.64 H new ATOM 0 HE2 LYS A 17 81.458 4.286 -4.030 1.00 2.74 H new ATOM 0 HE3 LYS A 17 80.303 5.271 -4.906 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 80.078 5.592 -2.494 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 78.667 4.888 -3.125 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 79.786 3.933 -2.277 1.00 2.91 H new ATOM 276 N ASN A 18 76.607 3.695 -8.029 1.00 1.19 N ATOM 277 CA ASN A 18 76.132 4.704 -9.020 1.00 1.13 C ATOM 278 C ASN A 18 74.945 4.156 -9.818 1.00 0.92 C ATOM 279 O ASN A 18 74.141 4.902 -10.341 1.00 0.77 O ATOM 280 CB ASN A 18 77.328 4.948 -9.940 1.00 1.38 C ATOM 281 CG ASN A 18 78.140 6.133 -9.415 1.00 1.81 C ATOM 282 OD1 ASN A 18 77.651 6.921 -8.631 1.00 1.98 O ATOM 283 ND2 ASN A 18 79.372 6.293 -9.816 1.00 2.51 N ATOM 0 H ASN A 18 77.535 3.313 -8.209 1.00 1.19 H new ATOM 0 HA ASN A 18 75.790 5.621 -8.539 1.00 1.13 H new ATOM 0 HB2 ASN A 18 77.953 4.056 -9.986 1.00 1.38 H new ATOM 0 HB3 ASN A 18 76.985 5.149 -10.955 1.00 1.38 H new ATOM 0 HD21 ASN A 18 79.923 7.079 -9.471 1.00 2.51 H new ATOM 0 HD22 ASN A 18 79.784 5.632 -10.474 1.00 2.51 H new ATOM 290 N GLU A 19 74.830 2.860 -9.918 1.00 1.02 N ATOM 291 CA GLU A 19 73.695 2.270 -10.684 1.00 0.98 C ATOM 292 C GLU A 19 72.404 2.356 -9.864 1.00 0.83 C ATOM 293 O GLU A 19 71.369 2.757 -10.357 1.00 0.82 O ATOM 294 CB GLU A 19 74.093 0.812 -10.910 1.00 1.25 C ATOM 295 CG GLU A 19 72.923 0.053 -11.536 1.00 1.54 C ATOM 296 CD GLU A 19 72.953 0.233 -13.056 1.00 2.01 C ATOM 297 OE1 GLU A 19 72.995 1.369 -13.499 1.00 2.48 O ATOM 298 OE2 GLU A 19 72.932 -0.770 -13.751 1.00 2.60 O ATOM 0 H GLU A 19 75.472 2.185 -9.503 1.00 1.02 H new ATOM 0 HA GLU A 19 73.509 2.793 -11.622 1.00 0.98 H new ATOM 0 HB2 GLU A 19 74.965 0.759 -11.562 1.00 1.25 H new ATOM 0 HB3 GLU A 19 74.375 0.350 -9.964 1.00 1.25 H new ATOM 0 HG2 GLU A 19 72.985 -1.005 -11.283 1.00 1.54 H new ATOM 0 HG3 GLU A 19 71.979 0.422 -11.134 1.00 1.54 H new ATOM 305 N PHE A 20 72.460 1.983 -8.615 1.00 0.83 N ATOM 306 CA PHE A 20 71.238 2.042 -7.762 1.00 0.78 C ATOM 307 C PHE A 20 70.833 3.500 -7.517 1.00 0.69 C ATOM 308 O PHE A 20 69.684 3.801 -7.261 1.00 0.74 O ATOM 309 CB PHE A 20 71.641 1.370 -6.449 1.00 0.94 C ATOM 310 CG PHE A 20 71.480 -0.126 -6.576 1.00 1.20 C ATOM 311 CD1 PHE A 20 72.332 -0.854 -7.415 1.00 2.07 C ATOM 312 CD2 PHE A 20 70.480 -0.785 -5.852 1.00 1.96 C ATOM 313 CE1 PHE A 20 72.184 -2.242 -7.530 1.00 2.93 C ATOM 314 CE2 PHE A 20 70.331 -2.172 -5.967 1.00 2.88 C ATOM 315 CZ PHE A 20 71.182 -2.901 -6.806 1.00 3.19 C ATOM 0 H PHE A 20 73.299 1.640 -8.148 1.00 0.83 H new ATOM 0 HA PHE A 20 70.384 1.550 -8.228 1.00 0.78 H new ATOM 0 HB2 PHE A 20 72.675 1.615 -6.205 1.00 0.94 H new ATOM 0 HB3 PHE A 20 71.024 1.744 -5.633 1.00 0.94 H new ATOM 0 HD1 PHE A 20 73.104 -0.345 -7.974 1.00 2.07 H new ATOM 0 HD2 PHE A 20 69.823 -0.223 -5.204 1.00 1.96 H new ATOM 0 HE1 PHE A 20 72.842 -2.804 -8.176 1.00 2.93 H new ATOM 0 HE2 PHE A 20 69.559 -2.680 -5.408 1.00 2.88 H new ATOM 0 HZ PHE A 20 71.066 -3.971 -6.895 1.00 3.19 H new ATOM 325 N LYS A 21 71.771 4.405 -7.589 1.00 0.73 N ATOM 326 CA LYS A 21 71.442 5.841 -7.356 1.00 0.83 C ATOM 327 C LYS A 21 70.352 6.304 -8.328 1.00 0.81 C ATOM 328 O LYS A 21 69.385 6.928 -7.939 1.00 0.97 O ATOM 329 CB LYS A 21 72.747 6.594 -7.620 1.00 1.00 C ATOM 330 CG LYS A 21 72.722 7.934 -6.883 1.00 1.37 C ATOM 331 CD LYS A 21 73.114 9.056 -7.846 1.00 1.81 C ATOM 332 CE LYS A 21 71.949 9.347 -8.793 1.00 2.52 C ATOM 333 NZ LYS A 21 71.836 10.833 -8.819 1.00 3.32 N ATOM 0 H LYS A 21 72.750 4.213 -7.799 1.00 0.73 H new ATOM 0 HA LYS A 21 71.063 6.017 -6.349 1.00 0.83 H new ATOM 0 HB2 LYS A 21 73.597 5.999 -7.285 1.00 1.00 H new ATOM 0 HB3 LYS A 21 72.874 6.758 -8.690 1.00 1.00 H new ATOM 0 HG2 LYS A 21 71.727 8.119 -6.478 1.00 1.37 H new ATOM 0 HG3 LYS A 21 73.410 7.909 -6.038 1.00 1.37 H new ATOM 0 HD2 LYS A 21 73.375 9.955 -7.287 1.00 1.81 H new ATOM 0 HD3 LYS A 21 73.997 8.768 -8.417 1.00 1.81 H new ATOM 0 HE2 LYS A 21 72.141 8.948 -9.789 1.00 2.52 H new ATOM 0 HE3 LYS A 21 71.027 8.887 -8.438 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 70.833 11.104 -8.851 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 72.275 11.230 -7.964 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 72.322 11.203 -9.661 1.00 3.32 H new ATOM 347 N ALA A 22 70.504 6.007 -9.590 1.00 0.78 N ATOM 348 CA ALA A 22 69.479 6.434 -10.585 1.00 0.87 C ATOM 349 C ALA A 22 68.083 6.000 -10.133 1.00 0.81 C ATOM 350 O ALA A 22 67.120 6.728 -10.275 1.00 0.83 O ATOM 351 CB ALA A 22 69.867 5.725 -11.881 1.00 0.97 C ATOM 0 H ALA A 22 71.293 5.488 -9.975 1.00 0.78 H new ATOM 0 HA ALA A 22 69.448 7.517 -10.705 1.00 0.87 H new ATOM 0 HB1 ALA A 22 69.158 5.988 -12.666 1.00 0.97 H new ATOM 0 HB2 ALA A 22 70.869 6.033 -12.178 1.00 0.97 H new ATOM 0 HB3 ALA A 22 69.851 4.646 -11.725 1.00 0.97 H new ATOM 357 N ALA A 23 67.964 4.820 -9.586 1.00 0.80 N ATOM 358 CA ALA A 23 66.626 4.348 -9.124 1.00 0.81 C ATOM 359 C ALA A 23 66.192 5.135 -7.886 1.00 0.74 C ATOM 360 O ALA A 23 65.065 5.574 -7.778 1.00 0.77 O ATOM 361 CB ALA A 23 66.824 2.871 -8.780 1.00 0.89 C ATOM 0 H ALA A 23 68.732 4.165 -9.439 1.00 0.80 H new ATOM 0 HA ALA A 23 65.852 4.489 -9.879 1.00 0.81 H new ATOM 0 HB1 ALA A 23 65.882 2.449 -8.431 1.00 0.89 H new ATOM 0 HB2 ALA A 23 67.156 2.332 -9.667 1.00 0.89 H new ATOM 0 HB3 ALA A 23 67.576 2.778 -7.996 1.00 0.89 H new ATOM 367 N PHE A 24 67.083 5.320 -6.952 1.00 0.71 N ATOM 368 CA PHE A 24 66.731 6.081 -5.719 1.00 0.72 C ATOM 369 C PHE A 24 66.004 7.380 -6.090 1.00 0.71 C ATOM 370 O PHE A 24 65.046 7.769 -5.452 1.00 0.73 O ATOM 371 CB PHE A 24 68.078 6.374 -5.051 1.00 0.82 C ATOM 372 CG PHE A 24 67.948 7.545 -4.105 1.00 1.04 C ATOM 373 CD1 PHE A 24 68.033 8.853 -4.597 1.00 1.51 C ATOM 374 CD2 PHE A 24 67.747 7.325 -2.737 1.00 1.81 C ATOM 375 CE1 PHE A 24 67.918 9.940 -3.724 1.00 1.88 C ATOM 376 CE2 PHE A 24 67.630 8.413 -1.863 1.00 2.09 C ATOM 377 CZ PHE A 24 67.715 9.720 -2.356 1.00 1.85 C ATOM 0 H PHE A 24 68.043 4.976 -6.989 1.00 0.71 H new ATOM 0 HA PHE A 24 66.061 5.530 -5.059 1.00 0.72 H new ATOM 0 HB2 PHE A 24 68.421 5.494 -4.507 1.00 0.82 H new ATOM 0 HB3 PHE A 24 68.829 6.592 -5.810 1.00 0.82 H new ATOM 0 HD1 PHE A 24 68.188 9.023 -5.652 1.00 1.51 H new ATOM 0 HD2 PHE A 24 67.682 6.317 -2.356 1.00 1.81 H new ATOM 0 HE1 PHE A 24 67.986 10.948 -4.105 1.00 1.88 H new ATOM 0 HE2 PHE A 24 67.474 8.243 -0.808 1.00 2.09 H new ATOM 0 HZ PHE A 24 67.624 10.559 -1.682 1.00 1.85 H new ATOM 387 N ASP A 25 66.453 8.055 -7.113 1.00 0.81 N ATOM 388 CA ASP A 25 65.784 9.325 -7.516 1.00 0.97 C ATOM 389 C ASP A 25 64.416 9.032 -8.138 1.00 1.04 C ATOM 390 O ASP A 25 63.621 9.924 -8.359 1.00 1.23 O ATOM 391 CB ASP A 25 66.718 9.955 -8.550 1.00 1.18 C ATOM 392 CG ASP A 25 67.839 10.709 -7.833 1.00 1.57 C ATOM 393 OD1 ASP A 25 67.730 10.893 -6.632 1.00 2.18 O ATOM 394 OD2 ASP A 25 68.789 11.091 -8.498 1.00 1.98 O ATOM 0 H ASP A 25 67.252 7.783 -7.686 1.00 0.81 H new ATOM 0 HA ASP A 25 65.610 9.985 -6.666 1.00 0.97 H new ATOM 0 HB2 ASP A 25 67.139 9.183 -9.194 1.00 1.18 H new ATOM 0 HB3 ASP A 25 66.160 10.636 -9.192 1.00 1.18 H new ATOM 399 N ILE A 26 64.138 7.790 -8.429 1.00 0.99 N ATOM 400 CA ILE A 26 62.826 7.444 -9.043 1.00 1.18 C ATOM 401 C ILE A 26 61.722 7.411 -7.981 1.00 1.09 C ATOM 402 O ILE A 26 60.605 7.823 -8.223 1.00 1.23 O ATOM 403 CB ILE A 26 63.031 6.053 -9.641 1.00 1.38 C ATOM 404 CG1 ILE A 26 64.171 6.101 -10.660 1.00 1.55 C ATOM 405 CG2 ILE A 26 61.747 5.602 -10.333 1.00 1.60 C ATOM 406 CD1 ILE A 26 63.716 6.872 -11.900 1.00 1.61 C ATOM 0 H ILE A 26 64.763 7.001 -8.268 1.00 0.99 H new ATOM 0 HA ILE A 26 62.518 8.176 -9.790 1.00 1.18 H new ATOM 0 HB ILE A 26 63.282 5.349 -8.848 1.00 1.38 H new ATOM 0 HG12 ILE A 26 65.045 6.581 -10.221 1.00 1.55 H new ATOM 0 HG13 ILE A 26 64.468 5.089 -10.937 1.00 1.55 H new ATOM 0 HG21 ILE A 26 61.893 4.610 -10.760 1.00 1.60 H new ATOM 0 HG22 ILE A 26 60.935 5.569 -9.607 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.495 6.305 -11.127 1.00 1.60 H new ATOM 0 HD11 ILE A 26 64.529 6.906 -12.626 1.00 1.61 H new ATOM 0 HD12 ILE A 26 62.854 6.373 -12.343 1.00 1.61 H new ATOM 0 HD13 ILE A 26 63.440 7.888 -11.616 1.00 1.61 H new ATOM 418 N PHE A 27 62.020 6.918 -6.810 1.00 0.94 N ATOM 419 CA PHE A 27 60.981 6.855 -5.743 1.00 0.95 C ATOM 420 C PHE A 27 60.761 8.243 -5.136 1.00 0.79 C ATOM 421 O PHE A 27 59.705 8.544 -4.616 1.00 0.87 O ATOM 422 CB PHE A 27 61.541 5.890 -4.693 1.00 1.05 C ATOM 423 CG PHE A 27 62.230 4.732 -5.379 1.00 1.28 C ATOM 424 CD1 PHE A 27 61.474 3.773 -6.065 1.00 1.97 C ATOM 425 CD2 PHE A 27 63.626 4.620 -5.333 1.00 1.67 C ATOM 426 CE1 PHE A 27 62.114 2.703 -6.704 1.00 2.24 C ATOM 427 CE2 PHE A 27 64.264 3.551 -5.971 1.00 1.91 C ATOM 428 CZ PHE A 27 63.509 2.592 -6.656 1.00 1.91 C ATOM 0 H PHE A 27 62.937 6.557 -6.546 1.00 0.94 H new ATOM 0 HA PHE A 27 60.017 6.520 -6.127 1.00 0.95 H new ATOM 0 HB2 PHE A 27 62.245 6.412 -4.045 1.00 1.05 H new ATOM 0 HB3 PHE A 27 60.736 5.521 -4.058 1.00 1.05 H new ATOM 0 HD1 PHE A 27 60.398 3.858 -6.101 1.00 1.97 H new ATOM 0 HD2 PHE A 27 64.210 5.359 -4.805 1.00 1.67 H new ATOM 0 HE1 PHE A 27 61.531 1.964 -7.234 1.00 2.24 H new ATOM 0 HE2 PHE A 27 65.340 3.466 -5.935 1.00 1.91 H new ATOM 0 HZ PHE A 27 64.002 1.766 -7.147 1.00 1.91 H new ATOM 438 N VAL A 28 61.752 9.090 -5.196 1.00 0.76 N ATOM 439 CA VAL A 28 61.606 10.454 -4.623 1.00 0.78 C ATOM 440 C VAL A 28 61.230 11.459 -5.717 1.00 0.97 C ATOM 441 O VAL A 28 61.295 12.656 -5.520 1.00 1.39 O ATOM 442 CB VAL A 28 62.984 10.775 -4.055 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.358 9.733 -3.000 1.00 1.33 C ATOM 444 CG2 VAL A 28 64.018 10.748 -5.183 1.00 1.34 C ATOM 0 H VAL A 28 62.659 8.893 -5.619 1.00 0.76 H new ATOM 0 HA VAL A 28 60.821 10.507 -3.869 1.00 0.78 H new ATOM 0 HB VAL A 28 62.966 11.765 -3.598 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.343 9.963 -2.594 1.00 1.33 H new ATOM 0 HG12 VAL A 28 62.622 9.749 -2.196 1.00 1.33 H new ATOM 0 HG13 VAL A 28 63.376 8.743 -3.456 1.00 1.33 H new ATOM 0 HG21 VAL A 28 65.004 10.977 -4.778 1.00 1.34 H new ATOM 0 HG22 VAL A 28 64.034 9.758 -5.638 1.00 1.34 H new ATOM 0 HG23 VAL A 28 63.754 11.490 -5.937 1.00 1.34 H new ATOM 454 N LEU A 29 60.839 10.985 -6.868 1.00 1.11 N ATOM 455 CA LEU A 29 60.465 11.920 -7.969 1.00 1.39 C ATOM 456 C LEU A 29 59.450 12.954 -7.469 1.00 1.56 C ATOM 457 O LEU A 29 59.421 14.079 -7.927 1.00 1.98 O ATOM 458 CB LEU A 29 59.845 11.036 -9.051 1.00 1.45 C ATOM 459 CG LEU A 29 60.782 10.975 -10.258 1.00 1.71 C ATOM 460 CD1 LEU A 29 60.128 10.160 -11.375 1.00 2.28 C ATOM 461 CD2 LEU A 29 61.059 12.395 -10.759 1.00 2.41 C ATOM 0 H LEU A 29 60.762 9.993 -7.094 1.00 1.11 H new ATOM 0 HA LEU A 29 61.324 12.477 -8.343 1.00 1.39 H new ATOM 0 HB2 LEU A 29 59.671 10.033 -8.661 1.00 1.45 H new ATOM 0 HB3 LEU A 29 58.875 11.434 -9.350 1.00 1.45 H new ATOM 0 HG LEU A 29 61.719 10.501 -9.966 1.00 1.71 H new ATOM 0 HD11 LEU A 29 60.797 10.118 -12.234 1.00 2.28 H new ATOM 0 HD12 LEU A 29 59.930 9.149 -11.019 1.00 2.28 H new ATOM 0 HD13 LEU A 29 59.190 10.632 -11.668 1.00 2.28 H new ATOM 0 HD21 LEU A 29 61.727 12.353 -11.619 1.00 2.41 H new ATOM 0 HD22 LEU A 29 60.121 12.868 -11.050 1.00 2.41 H new ATOM 0 HD23 LEU A 29 61.527 12.976 -9.964 1.00 2.41 H new ATOM 473 N GLY A 30 58.619 12.583 -6.535 1.00 1.92 N ATOM 474 CA GLY A 30 57.610 13.547 -6.010 1.00 2.16 C ATOM 475 C GLY A 30 57.761 13.676 -4.492 1.00 1.95 C ATOM 476 O GLY A 30 57.009 14.372 -3.840 1.00 2.01 O ATOM 0 H GLY A 30 58.594 11.655 -6.112 1.00 1.92 H new ATOM 0 HA2 GLY A 30 57.743 14.520 -6.482 1.00 2.16 H new ATOM 0 HA3 GLY A 30 56.604 13.207 -6.258 1.00 2.16 H new ATOM 480 N ALA A 31 58.729 13.009 -3.923 1.00 1.94 N ATOM 481 CA ALA A 31 58.928 13.093 -2.448 1.00 1.87 C ATOM 482 C ALA A 31 59.129 14.549 -2.021 1.00 2.03 C ATOM 483 O ALA A 31 59.288 15.431 -2.842 1.00 2.28 O ATOM 484 CB ALA A 31 60.189 12.274 -2.175 1.00 1.50 C ATOM 0 H ALA A 31 59.391 12.410 -4.416 1.00 1.94 H new ATOM 0 HA ALA A 31 58.068 12.718 -1.893 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.406 12.285 -1.107 1.00 1.50 H new ATOM 0 HB2 ALA A 31 60.033 11.246 -2.503 1.00 1.50 H new ATOM 0 HB3 ALA A 31 61.028 12.706 -2.720 1.00 1.50 H new ATOM 490 N GLU A 32 59.122 14.808 -0.742 1.00 2.22 N ATOM 491 CA GLU A 32 59.313 16.207 -0.261 1.00 2.52 C ATOM 492 C GLU A 32 60.717 16.376 0.325 1.00 2.19 C ATOM 493 O GLU A 32 61.244 17.469 0.394 1.00 2.44 O ATOM 494 CB GLU A 32 58.250 16.402 0.822 1.00 3.02 C ATOM 495 CG GLU A 32 58.614 15.572 2.054 1.00 3.65 C ATOM 496 CD GLU A 32 59.165 16.492 3.145 1.00 4.03 C ATOM 497 OE1 GLU A 32 60.363 16.725 3.145 1.00 4.34 O ATOM 498 OE2 GLU A 32 58.381 16.947 3.960 1.00 4.40 O ATOM 0 H GLU A 32 58.992 14.111 -0.008 1.00 2.22 H new ATOM 0 HA GLU A 32 59.214 16.938 -1.063 1.00 2.52 H new ATOM 0 HB2 GLU A 32 58.178 17.456 1.090 1.00 3.02 H new ATOM 0 HB3 GLU A 32 57.273 16.102 0.445 1.00 3.02 H new ATOM 0 HG2 GLU A 32 57.735 15.041 2.421 1.00 3.65 H new ATOM 0 HG3 GLU A 32 59.355 14.817 1.791 1.00 3.65 H new ATOM 505 N ASP A 33 61.329 15.303 0.745 1.00 1.88 N ATOM 506 CA ASP A 33 62.700 15.402 1.324 1.00 1.82 C ATOM 507 C ASP A 33 63.713 14.712 0.408 1.00 1.49 C ATOM 508 O ASP A 33 64.888 14.638 0.709 1.00 1.70 O ATOM 509 CB ASP A 33 62.615 14.681 2.669 1.00 2.02 C ATOM 510 CG ASP A 33 62.198 13.226 2.445 1.00 2.43 C ATOM 511 OD1 ASP A 33 62.241 12.786 1.308 1.00 2.98 O ATOM 512 OD2 ASP A 33 61.844 12.576 3.415 1.00 2.79 O ATOM 0 H ASP A 33 60.939 14.361 0.713 1.00 1.88 H new ATOM 0 HA ASP A 33 63.027 16.436 1.436 1.00 1.82 H new ATOM 0 HB2 ASP A 33 63.579 14.720 3.176 1.00 2.02 H new ATOM 0 HB3 ASP A 33 61.895 15.181 3.316 1.00 2.02 H new ATOM 517 N GLY A 34 63.268 14.205 -0.709 1.00 1.25 N ATOM 518 CA GLY A 34 64.205 13.520 -1.644 1.00 1.06 C ATOM 519 C GLY A 34 64.615 12.169 -1.058 1.00 0.97 C ATOM 520 O GLY A 34 65.728 11.714 -1.235 1.00 1.19 O ATOM 0 H GLY A 34 62.295 14.236 -1.015 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.728 13.378 -2.614 1.00 1.06 H new ATOM 0 HA3 GLY A 34 65.087 14.139 -1.810 1.00 1.06 H new ATOM 524 N CYS A 35 63.720 11.522 -0.365 1.00 0.83 N ATOM 525 CA CYS A 35 64.051 10.195 0.231 1.00 0.79 C ATOM 526 C CYS A 35 63.016 9.153 -0.201 1.00 0.72 C ATOM 527 O CYS A 35 61.932 9.487 -0.638 1.00 0.75 O ATOM 528 CB CYS A 35 63.992 10.414 1.743 1.00 0.83 C ATOM 529 SG CYS A 35 65.258 11.613 2.232 1.00 1.87 S ATOM 0 H CYS A 35 62.773 11.854 -0.185 1.00 0.83 H new ATOM 0 HA CYS A 35 65.026 9.828 -0.089 1.00 0.79 H new ATOM 0 HB2 CYS A 35 63.004 10.775 2.030 1.00 0.83 H new ATOM 0 HB3 CYS A 35 64.150 9.470 2.264 1.00 0.83 H new ATOM 0 HG CYS A 35 65.054 12.737 1.612 1.00 1.87 H new ATOM 535 N ILE A 36 63.338 7.895 -0.082 1.00 0.68 N ATOM 536 CA ILE A 36 62.365 6.837 -0.486 1.00 0.69 C ATOM 537 C ILE A 36 61.565 6.381 0.740 1.00 0.78 C ATOM 538 O ILE A 36 62.101 5.790 1.655 1.00 0.91 O ATOM 539 CB ILE A 36 63.209 5.683 -1.044 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.424 6.235 -1.799 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.360 4.852 -2.007 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.179 5.083 -2.466 1.00 0.76 C ATOM 0 H ILE A 36 64.230 7.553 0.276 1.00 0.68 H new ATOM 0 HA ILE A 36 61.651 7.195 -1.228 1.00 0.69 H new ATOM 0 HB ILE A 36 63.550 5.062 -0.216 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.102 6.956 -2.551 1.00 0.65 H new ATOM 0 HG13 ILE A 36 65.083 6.765 -1.111 1.00 0.65 H new ATOM 0 HG21 ILE A 36 62.958 4.032 -2.404 1.00 0.65 H new ATOM 0 HG22 ILE A 36 61.498 4.448 -1.476 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.018 5.483 -2.828 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.043 5.476 -3.002 1.00 0.76 H new ATOM 0 HD12 ILE A 36 65.515 4.379 -1.705 1.00 0.76 H new ATOM 0 HD13 ILE A 36 64.518 4.572 -3.167 1.00 0.76 H new ATOM 554 N SER A 37 60.290 6.662 0.769 1.00 0.79 N ATOM 555 CA SER A 37 59.461 6.255 1.941 1.00 0.91 C ATOM 556 C SER A 37 59.324 4.731 2.000 1.00 0.85 C ATOM 557 O SER A 37 59.292 4.060 0.987 1.00 0.92 O ATOM 558 CB SER A 37 58.098 6.906 1.706 1.00 1.09 C ATOM 559 OG SER A 37 57.221 5.958 1.114 1.00 1.94 O ATOM 0 H SER A 37 59.786 7.156 0.032 1.00 0.79 H new ATOM 0 HA SER A 37 59.907 6.566 2.886 1.00 0.91 H new ATOM 0 HB2 SER A 37 57.684 7.262 2.650 1.00 1.09 H new ATOM 0 HB3 SER A 37 58.204 7.775 1.057 1.00 1.09 H new ATOM 0 HG SER A 37 56.346 6.372 0.963 1.00 1.94 H new ATOM 565 N THR A 38 59.239 4.181 3.182 1.00 0.88 N ATOM 566 CA THR A 38 59.099 2.702 3.310 1.00 1.02 C ATOM 567 C THR A 38 57.736 2.254 2.779 1.00 1.13 C ATOM 568 O THR A 38 57.562 1.132 2.349 1.00 1.48 O ATOM 569 CB THR A 38 59.207 2.421 4.807 1.00 1.12 C ATOM 570 OG1 THR A 38 59.146 1.020 5.031 1.00 1.47 O ATOM 571 CG2 THR A 38 58.051 3.105 5.532 1.00 1.25 C ATOM 0 H THR A 38 59.261 4.692 4.064 1.00 0.88 H new ATOM 0 HA THR A 38 59.856 2.165 2.739 1.00 1.02 H new ATOM 0 HB THR A 38 60.154 2.806 5.185 1.00 1.12 H new ATOM 0 HG1 THR A 38 58.606 0.839 5.829 1.00 1.47 H new ATOM 0 HG21 THR A 38 58.124 2.907 6.601 1.00 1.25 H new ATOM 0 HG22 THR A 38 58.098 4.180 5.358 1.00 1.25 H new ATOM 0 HG23 THR A 38 57.105 2.717 5.155 1.00 1.25 H new ATOM 579 N LYS A 39 56.767 3.128 2.807 1.00 1.09 N ATOM 580 CA LYS A 39 55.415 2.758 2.304 1.00 1.33 C ATOM 581 C LYS A 39 55.480 2.429 0.810 1.00 1.20 C ATOM 582 O LYS A 39 54.724 1.621 0.309 1.00 1.45 O ATOM 583 CB LYS A 39 54.551 3.995 2.547 1.00 1.57 C ATOM 584 CG LYS A 39 53.085 3.659 2.265 1.00 2.27 C ATOM 585 CD LYS A 39 52.184 4.625 3.036 1.00 2.86 C ATOM 586 CE LYS A 39 51.708 3.957 4.327 1.00 3.52 C ATOM 587 NZ LYS A 39 50.426 4.638 4.659 1.00 4.37 N ATOM 0 H LYS A 39 56.854 4.082 3.157 1.00 1.09 H new ATOM 0 HA LYS A 39 55.013 1.877 2.804 1.00 1.33 H new ATOM 0 HB2 LYS A 39 54.665 4.335 3.576 1.00 1.57 H new ATOM 0 HB3 LYS A 39 54.878 4.812 1.904 1.00 1.57 H new ATOM 0 HG2 LYS A 39 52.883 3.731 1.196 1.00 2.27 H new ATOM 0 HG3 LYS A 39 52.873 2.632 2.561 1.00 2.27 H new ATOM 0 HD2 LYS A 39 52.728 5.541 3.267 1.00 2.86 H new ATOM 0 HD3 LYS A 39 51.328 4.908 2.423 1.00 2.86 H new ATOM 0 HE2 LYS A 39 51.562 2.886 4.187 1.00 3.52 H new ATOM 0 HE3 LYS A 39 52.438 4.078 5.127 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 50.035 4.235 5.534 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 50.598 5.655 4.793 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 49.748 4.500 3.882 1.00 4.37 H new ATOM 601 N GLU A 40 56.380 3.049 0.095 1.00 0.96 N ATOM 602 CA GLU A 40 56.492 2.766 -1.364 1.00 0.95 C ATOM 603 C GLU A 40 57.636 1.785 -1.623 1.00 0.84 C ATOM 604 O GLU A 40 57.703 1.154 -2.660 1.00 0.95 O ATOM 605 CB GLU A 40 56.786 4.120 -2.011 1.00 1.08 C ATOM 606 CG GLU A 40 55.881 4.309 -3.230 1.00 1.33 C ATOM 607 CD GLU A 40 55.801 5.795 -3.580 1.00 1.85 C ATOM 608 OE1 GLU A 40 55.212 6.534 -2.809 1.00 1.99 O ATOM 609 OE2 GLU A 40 56.330 6.168 -4.615 1.00 2.70 O ATOM 0 H GLU A 40 57.040 3.737 0.457 1.00 0.96 H new ATOM 0 HA GLU A 40 55.587 2.312 -1.768 1.00 0.95 H new ATOM 0 HB2 GLU A 40 56.619 4.922 -1.293 1.00 1.08 H new ATOM 0 HB3 GLU A 40 57.833 4.173 -2.310 1.00 1.08 H new ATOM 0 HG2 GLU A 40 56.272 3.745 -4.077 1.00 1.33 H new ATOM 0 HG3 GLU A 40 54.885 3.920 -3.020 1.00 1.33 H new ATOM 616 N LEU A 41 58.537 1.648 -0.688 1.00 0.81 N ATOM 617 CA LEU A 41 59.673 0.703 -0.885 1.00 0.75 C ATOM 618 C LEU A 41 59.154 -0.638 -1.409 1.00 0.77 C ATOM 619 O LEU A 41 59.706 -1.211 -2.327 1.00 0.77 O ATOM 620 CB LEU A 41 60.298 0.536 0.500 1.00 0.82 C ATOM 621 CG LEU A 41 61.764 0.967 0.451 1.00 0.89 C ATOM 622 CD1 LEU A 41 62.418 0.715 1.810 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.495 0.158 -0.623 1.00 1.20 C ATOM 0 H LEU A 41 58.536 2.148 0.201 1.00 0.81 H new ATOM 0 HA LEU A 41 60.397 1.071 -1.612 1.00 0.75 H new ATOM 0 HB2 LEU A 41 59.755 1.136 1.231 1.00 0.82 H new ATOM 0 HB3 LEU A 41 60.223 -0.503 0.822 1.00 0.82 H new ATOM 0 HG LEU A 41 61.822 2.029 0.212 1.00 0.89 H new ATOM 0 HD11 LEU A 41 63.463 1.023 1.774 1.00 1.10 H new ATOM 0 HD12 LEU A 41 61.897 1.289 2.576 1.00 1.10 H new ATOM 0 HD13 LEU A 41 62.361 -0.347 2.050 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.541 0.464 -0.660 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.435 -0.903 -0.383 1.00 1.20 H new ATOM 0 HD23 LEU A 41 62.030 0.337 -1.593 1.00 1.20 H new ATOM 635 N GLY A 42 58.092 -1.141 -0.840 1.00 0.88 N ATOM 636 CA GLY A 42 57.541 -2.441 -1.317 1.00 1.02 C ATOM 637 C GLY A 42 57.488 -2.427 -2.844 1.00 0.99 C ATOM 638 O GLY A 42 57.946 -3.342 -3.499 1.00 1.11 O ATOM 0 H GLY A 42 57.584 -0.709 -0.068 1.00 0.88 H new ATOM 0 HA2 GLY A 42 58.164 -3.265 -0.969 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.544 -2.601 -0.907 1.00 1.02 H new ATOM 642 N LYS A 43 56.941 -1.390 -3.415 1.00 0.91 N ATOM 643 CA LYS A 43 56.870 -1.309 -4.901 1.00 1.00 C ATOM 644 C LYS A 43 58.271 -1.081 -5.472 1.00 0.84 C ATOM 645 O LYS A 43 58.551 -1.399 -6.610 1.00 0.89 O ATOM 646 CB LYS A 43 55.969 -0.109 -5.190 1.00 1.12 C ATOM 647 CG LYS A 43 54.549 -0.411 -4.710 1.00 1.32 C ATOM 648 CD LYS A 43 53.546 0.382 -5.550 1.00 1.85 C ATOM 649 CE LYS A 43 53.044 -0.491 -6.702 1.00 2.24 C ATOM 650 NZ LYS A 43 51.565 -0.538 -6.532 1.00 2.80 N ATOM 0 H LYS A 43 56.540 -0.595 -2.917 1.00 0.91 H new ATOM 0 HA LYS A 43 56.482 -2.222 -5.352 1.00 1.00 H new ATOM 0 HB2 LYS A 43 56.354 0.778 -4.686 1.00 1.12 H new ATOM 0 HB3 LYS A 43 55.965 0.108 -6.258 1.00 1.12 H new ATOM 0 HG2 LYS A 43 54.345 -1.479 -4.793 1.00 1.32 H new ATOM 0 HG3 LYS A 43 54.446 -0.148 -3.657 1.00 1.32 H new ATOM 0 HD2 LYS A 43 52.708 0.702 -4.930 1.00 1.85 H new ATOM 0 HD3 LYS A 43 54.016 1.284 -5.941 1.00 1.85 H new ATOM 0 HE2 LYS A 43 53.317 -0.066 -7.668 1.00 2.24 H new ATOM 0 HE3 LYS A 43 53.478 -1.490 -6.659 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 51.147 -1.120 -7.286 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 51.335 -0.953 -5.607 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 51.179 0.426 -6.584 1.00 2.80 H new ATOM 664 N VAL A 44 59.154 -0.534 -4.681 1.00 0.75 N ATOM 665 CA VAL A 44 60.540 -0.286 -5.165 1.00 0.68 C ATOM 666 C VAL A 44 61.325 -1.600 -5.191 1.00 0.68 C ATOM 667 O VAL A 44 62.122 -1.842 -6.073 1.00 0.76 O ATOM 668 CB VAL A 44 61.148 0.677 -4.144 1.00 0.72 C ATOM 669 CG1 VAL A 44 62.594 0.988 -4.532 1.00 1.10 C ATOM 670 CG2 VAL A 44 60.334 1.973 -4.120 1.00 1.70 C ATOM 0 H VAL A 44 58.974 -0.248 -3.719 1.00 0.75 H new ATOM 0 HA VAL A 44 60.561 0.123 -6.175 1.00 0.68 H new ATOM 0 HB VAL A 44 61.130 0.218 -3.156 1.00 0.72 H new ATOM 0 HG11 VAL A 44 63.027 1.674 -3.804 1.00 1.10 H new ATOM 0 HG12 VAL A 44 63.173 0.065 -4.549 1.00 1.10 H new ATOM 0 HG13 VAL A 44 62.615 1.447 -5.520 1.00 1.10 H new ATOM 0 HG21 VAL A 44 60.766 2.661 -3.393 1.00 1.70 H new ATOM 0 HG22 VAL A 44 60.352 2.432 -5.108 1.00 1.70 H new ATOM 0 HG23 VAL A 44 59.304 1.751 -3.842 1.00 1.70 H new ATOM 680 N MET A 45 61.102 -2.447 -4.225 1.00 0.79 N ATOM 681 CA MET A 45 61.831 -3.746 -4.188 1.00 0.99 C ATOM 682 C MET A 45 61.247 -4.709 -5.224 1.00 1.03 C ATOM 683 O MET A 45 61.797 -5.759 -5.490 1.00 1.16 O ATOM 684 CB MET A 45 61.610 -4.281 -2.773 1.00 1.26 C ATOM 685 CG MET A 45 62.305 -3.363 -1.765 1.00 1.54 C ATOM 686 SD MET A 45 63.847 -4.135 -1.211 1.00 2.11 S ATOM 687 CE MET A 45 64.981 -3.013 -2.063 1.00 1.74 C ATOM 0 H MET A 45 60.446 -2.296 -3.459 1.00 0.79 H new ATOM 0 HA MET A 45 62.890 -3.634 -4.421 1.00 0.99 H new ATOM 0 HB2 MET A 45 60.543 -4.335 -2.556 1.00 1.26 H new ATOM 0 HB3 MET A 45 62.004 -5.294 -2.690 1.00 1.26 H new ATOM 0 HG2 MET A 45 62.513 -2.395 -2.221 1.00 1.54 H new ATOM 0 HG3 MET A 45 61.651 -3.179 -0.913 1.00 1.54 H new ATOM 0 HE1 MET A 45 66.003 -3.219 -1.746 1.00 1.74 H new ATOM 0 HE2 MET A 45 64.899 -3.161 -3.140 1.00 1.74 H new ATOM 0 HE3 MET A 45 64.725 -1.982 -1.818 1.00 1.74 H new ATOM 697 N ARG A 46 60.134 -4.360 -5.810 1.00 1.05 N ATOM 698 CA ARG A 46 59.512 -5.255 -6.827 1.00 1.22 C ATOM 699 C ARG A 46 60.175 -5.047 -8.191 1.00 1.26 C ATOM 700 O ARG A 46 60.431 -5.988 -8.917 1.00 1.51 O ATOM 701 CB ARG A 46 58.043 -4.834 -6.878 1.00 1.28 C ATOM 702 CG ARG A 46 57.174 -5.936 -6.267 1.00 1.46 C ATOM 703 CD ARG A 46 56.101 -5.305 -5.375 1.00 1.98 C ATOM 704 NE ARG A 46 55.025 -6.329 -5.285 1.00 2.34 N ATOM 705 CZ ARG A 46 53.855 -6.099 -5.816 1.00 2.82 C ATOM 706 NH1 ARG A 46 53.723 -6.064 -7.114 1.00 3.26 N ATOM 707 NH2 ARG A 46 52.817 -5.900 -5.050 1.00 3.34 N ATOM 0 H ARG A 46 59.628 -3.493 -5.628 1.00 1.05 H new ATOM 0 HA ARG A 46 59.627 -6.309 -6.575 1.00 1.22 H new ATOM 0 HB2 ARG A 46 57.902 -3.901 -6.333 1.00 1.28 H new ATOM 0 HB3 ARG A 46 57.742 -4.649 -7.909 1.00 1.28 H new ATOM 0 HG2 ARG A 46 56.706 -6.524 -7.056 1.00 1.46 H new ATOM 0 HG3 ARG A 46 57.791 -6.619 -5.684 1.00 1.46 H new ATOM 0 HD2 ARG A 46 56.499 -5.063 -4.390 1.00 1.98 H new ATOM 0 HD3 ARG A 46 55.727 -4.376 -5.805 1.00 1.98 H new ATOM 0 HE ARG A 46 55.202 -7.213 -4.807 1.00 2.34 H new ATOM 0 HH11 ARG A 46 54.534 -6.216 -7.713 1.00 3.26 H new ATOM 0 HH12 ARG A 46 52.809 -5.884 -7.529 1.00 3.26 H new ATOM 0 HH21 ARG A 46 52.920 -5.924 -4.035 1.00 3.34 H new ATOM 0 HH22 ARG A 46 51.903 -5.720 -5.466 1.00 3.34 H new ATOM 721 N MET A 47 60.453 -3.823 -8.547 1.00 1.11 N ATOM 722 CA MET A 47 61.097 -3.559 -9.866 1.00 1.26 C ATOM 723 C MET A 47 62.614 -3.743 -9.765 1.00 1.19 C ATOM 724 O MET A 47 63.241 -4.297 -10.646 1.00 1.31 O ATOM 725 CB MET A 47 60.754 -2.104 -10.192 1.00 1.28 C ATOM 726 CG MET A 47 61.440 -1.177 -9.186 1.00 1.46 C ATOM 727 SD MET A 47 60.696 0.471 -9.281 1.00 1.99 S ATOM 728 CE MET A 47 62.140 1.335 -9.944 1.00 2.19 C ATOM 0 H MET A 47 60.263 -2.995 -7.983 1.00 1.11 H new ATOM 0 HA MET A 47 60.747 -4.244 -10.638 1.00 1.26 H new ATOM 0 HB2 MET A 47 61.077 -1.862 -11.204 1.00 1.28 H new ATOM 0 HB3 MET A 47 59.674 -1.958 -10.159 1.00 1.28 H new ATOM 0 HG2 MET A 47 61.337 -1.577 -8.177 1.00 1.46 H new ATOM 0 HG3 MET A 47 62.508 -1.119 -9.398 1.00 1.46 H new ATOM 0 HE1 MET A 47 61.906 2.393 -10.067 1.00 2.19 H new ATOM 0 HE2 MET A 47 62.977 1.226 -9.255 1.00 2.19 H new ATOM 0 HE3 MET A 47 62.408 0.908 -10.910 1.00 2.19 H new ATOM 738 N LEU A 48 63.208 -3.282 -8.699 1.00 1.09 N ATOM 739 CA LEU A 48 64.684 -3.430 -8.545 1.00 1.18 C ATOM 740 C LEU A 48 65.103 -4.879 -8.808 1.00 1.51 C ATOM 741 O LEU A 48 66.146 -5.139 -9.374 1.00 1.89 O ATOM 742 CB LEU A 48 64.969 -3.042 -7.094 1.00 1.18 C ATOM 743 CG LEU A 48 64.800 -1.529 -6.932 1.00 1.35 C ATOM 744 CD1 LEU A 48 65.063 -1.137 -5.477 1.00 2.05 C ATOM 745 CD2 LEU A 48 65.796 -0.808 -7.843 1.00 1.70 C ATOM 0 H LEU A 48 62.736 -2.809 -7.928 1.00 1.09 H new ATOM 0 HA LEU A 48 65.238 -2.810 -9.250 1.00 1.18 H new ATOM 0 HB2 LEU A 48 64.289 -3.569 -6.424 1.00 1.18 H new ATOM 0 HB3 LEU A 48 65.981 -3.338 -6.818 1.00 1.18 H new ATOM 0 HG LEU A 48 63.784 -1.245 -7.204 1.00 1.35 H new ATOM 0 HD11 LEU A 48 64.942 -0.060 -5.363 1.00 2.05 H new ATOM 0 HD12 LEU A 48 64.355 -1.652 -4.828 1.00 2.05 H new ATOM 0 HD13 LEU A 48 66.079 -1.419 -5.202 1.00 2.05 H new ATOM 0 HD21 LEU A 48 65.678 0.270 -7.730 1.00 1.70 H new ATOM 0 HD22 LEU A 48 66.812 -1.093 -7.569 1.00 1.70 H new ATOM 0 HD23 LEU A 48 65.608 -1.087 -8.880 1.00 1.70 H new ATOM 757 N GLY A 49 64.297 -5.823 -8.406 1.00 1.56 N ATOM 758 CA GLY A 49 64.652 -7.254 -8.639 1.00 1.97 C ATOM 759 C GLY A 49 64.499 -8.050 -7.341 1.00 1.69 C ATOM 760 O GLY A 49 65.181 -9.031 -7.121 1.00 1.87 O ATOM 0 H GLY A 49 63.410 -5.667 -7.927 1.00 1.56 H new ATOM 0 HA2 GLY A 49 64.009 -7.675 -9.412 1.00 1.97 H new ATOM 0 HA3 GLY A 49 65.677 -7.328 -9.002 1.00 1.97 H new ATOM 764 N GLN A 50 63.610 -7.638 -6.478 1.00 1.38 N ATOM 765 CA GLN A 50 63.415 -8.377 -5.198 1.00 1.26 C ATOM 766 C GLN A 50 61.920 -8.540 -4.909 1.00 1.19 C ATOM 767 O GLN A 50 61.082 -8.048 -5.638 1.00 1.25 O ATOM 768 CB GLN A 50 64.077 -7.504 -4.132 1.00 1.39 C ATOM 769 CG GLN A 50 65.570 -7.830 -4.062 1.00 1.69 C ATOM 770 CD GLN A 50 66.333 -6.942 -5.046 1.00 2.12 C ATOM 771 OE1 GLN A 50 65.738 -6.189 -5.792 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.636 -6.997 -5.083 1.00 2.76 N ATOM 0 H GLN A 50 63.011 -6.822 -6.604 1.00 1.38 H new ATOM 0 HA GLN A 50 63.845 -9.378 -5.227 1.00 1.26 H new ATOM 0 HB2 GLN A 50 63.935 -6.450 -4.370 1.00 1.39 H new ATOM 0 HB3 GLN A 50 63.610 -7.678 -3.163 1.00 1.39 H new ATOM 0 HG2 GLN A 50 65.941 -7.671 -3.049 1.00 1.69 H new ATOM 0 HG3 GLN A 50 65.735 -8.881 -4.300 1.00 1.69 H new ATOM 0 HE21 GLN A 50 68.138 -7.628 -4.458 1.00 2.76 H new ATOM 0 HE22 GLN A 50 68.153 -6.409 -5.737 1.00 2.76 H new ATOM 781 N ASN A 51 61.579 -9.226 -3.853 1.00 1.22 N ATOM 782 CA ASN A 51 60.137 -9.417 -3.524 1.00 1.29 C ATOM 783 C ASN A 51 59.937 -9.454 -2.007 1.00 1.25 C ATOM 784 O ASN A 51 59.504 -10.450 -1.462 1.00 1.41 O ATOM 785 CB ASN A 51 59.764 -10.762 -4.149 1.00 1.54 C ATOM 786 CG ASN A 51 58.247 -10.837 -4.335 1.00 1.88 C ATOM 787 OD1 ASN A 51 57.688 -10.126 -5.145 1.00 2.25 O ATOM 788 ND2 ASN A 51 57.555 -11.675 -3.614 1.00 2.57 N ATOM 0 H ASN A 51 62.235 -9.662 -3.204 1.00 1.22 H new ATOM 0 HA ASN A 51 59.517 -8.605 -3.903 1.00 1.29 H new ATOM 0 HB2 ASN A 51 60.265 -10.880 -5.110 1.00 1.54 H new ATOM 0 HB3 ASN A 51 60.103 -11.578 -3.511 1.00 1.54 H new ATOM 0 HD21 ASN A 51 56.543 -11.733 -3.730 1.00 2.57 H new ATOM 0 HD22 ASN A 51 58.025 -12.272 -2.934 1.00 2.57 H new ATOM 795 N PRO A 52 60.265 -8.360 -1.375 1.00 1.15 N ATOM 796 CA PRO A 52 60.121 -8.260 0.097 1.00 1.20 C ATOM 797 C PRO A 52 58.647 -8.087 0.478 1.00 1.33 C ATOM 798 O PRO A 52 57.819 -7.747 -0.344 1.00 1.45 O ATOM 799 CB PRO A 52 60.922 -7.010 0.449 1.00 1.19 C ATOM 800 CG PRO A 52 60.924 -6.183 -0.797 1.00 1.20 C ATOM 801 CD PRO A 52 60.794 -7.126 -1.966 1.00 1.14 C ATOM 0 HA PRO A 52 60.470 -9.148 0.624 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.466 -6.471 1.279 1.00 1.19 H new ATOM 0 HB3 PRO A 52 61.937 -7.265 0.754 1.00 1.19 H new ATOM 0 HG2 PRO A 52 60.099 -5.470 -0.786 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.845 -5.604 -0.872 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.121 -6.728 -2.726 1.00 1.14 H new ATOM 0 HD3 PRO A 52 61.756 -7.296 -2.449 1.00 1.14 H new ATOM 809 N THR A 53 58.315 -8.315 1.719 1.00 1.39 N ATOM 810 CA THR A 53 56.896 -8.161 2.153 1.00 1.58 C ATOM 811 C THR A 53 56.704 -6.810 2.847 1.00 1.47 C ATOM 812 O THR A 53 57.664 -6.157 3.206 1.00 1.27 O ATOM 813 CB THR A 53 56.655 -9.309 3.135 1.00 1.77 C ATOM 814 OG1 THR A 53 57.326 -9.033 4.357 1.00 1.69 O ATOM 815 CG2 THR A 53 57.187 -10.614 2.541 1.00 1.97 C ATOM 0 H THR A 53 58.964 -8.601 2.452 1.00 1.39 H new ATOM 0 HA THR A 53 56.200 -8.191 1.315 1.00 1.58 H new ATOM 0 HB THR A 53 55.586 -9.409 3.321 1.00 1.77 H new ATOM 0 HG1 THR A 53 57.171 -9.767 4.988 1.00 1.69 H new ATOM 0 HG21 THR A 53 57.014 -11.430 3.242 1.00 1.97 H new ATOM 0 HG22 THR A 53 56.670 -10.825 1.605 1.00 1.97 H new ATOM 0 HG23 THR A 53 58.256 -10.518 2.352 1.00 1.97 H new ATOM 823 N PRO A 54 55.465 -6.434 3.017 1.00 1.64 N ATOM 824 CA PRO A 54 55.146 -5.146 3.681 1.00 1.63 C ATOM 825 C PRO A 54 55.454 -5.227 5.178 1.00 1.55 C ATOM 826 O PRO A 54 55.756 -4.237 5.815 1.00 1.47 O ATOM 827 CB PRO A 54 53.649 -4.976 3.436 1.00 1.92 C ATOM 828 CG PRO A 54 53.132 -6.363 3.227 1.00 2.08 C ATOM 829 CD PRO A 54 54.255 -7.163 2.616 1.00 1.93 C ATOM 0 HA PRO A 54 55.730 -4.309 3.298 1.00 1.63 H new ATOM 0 HB2 PRO A 54 53.162 -4.497 4.285 1.00 1.92 H new ATOM 0 HB3 PRO A 54 53.460 -4.349 2.565 1.00 1.92 H new ATOM 0 HG2 PRO A 54 52.815 -6.803 4.172 1.00 2.08 H new ATOM 0 HG3 PRO A 54 52.262 -6.356 2.571 1.00 2.08 H new ATOM 0 HD2 PRO A 54 54.264 -8.188 2.988 1.00 1.93 H new ATOM 0 HD3 PRO A 54 54.162 -7.218 1.531 1.00 1.93 H new ATOM 837 N GLU A 55 55.384 -6.401 5.744 1.00 1.61 N ATOM 838 CA GLU A 55 55.678 -6.546 7.199 1.00 1.58 C ATOM 839 C GLU A 55 57.188 -6.456 7.438 1.00 1.42 C ATOM 840 O GLU A 55 57.641 -5.860 8.394 1.00 1.36 O ATOM 841 CB GLU A 55 55.154 -7.932 7.575 1.00 1.74 C ATOM 842 CG GLU A 55 54.735 -7.938 9.046 1.00 2.16 C ATOM 843 CD GLU A 55 55.554 -8.984 9.806 1.00 2.56 C ATOM 844 OE1 GLU A 55 56.675 -9.239 9.399 1.00 3.10 O ATOM 845 OE2 GLU A 55 55.046 -9.510 10.782 1.00 2.83 O ATOM 0 H GLU A 55 55.136 -7.266 5.263 1.00 1.61 H new ATOM 0 HA GLU A 55 55.213 -5.763 7.797 1.00 1.58 H new ATOM 0 HB2 GLU A 55 54.306 -8.195 6.943 1.00 1.74 H new ATOM 0 HB3 GLU A 55 55.925 -8.683 7.403 1.00 1.74 H new ATOM 0 HG2 GLU A 55 54.890 -6.952 9.483 1.00 2.16 H new ATOM 0 HG3 GLU A 55 53.672 -8.161 9.131 1.00 2.16 H new ATOM 852 N GLU A 56 57.969 -7.043 6.571 1.00 1.38 N ATOM 853 CA GLU A 56 59.450 -6.988 6.744 1.00 1.26 C ATOM 854 C GLU A 56 59.976 -5.617 6.312 1.00 1.14 C ATOM 855 O GLU A 56 60.817 -5.029 6.962 1.00 1.07 O ATOM 856 CB GLU A 56 59.995 -8.083 5.826 1.00 1.32 C ATOM 857 CG GLU A 56 60.528 -9.242 6.671 1.00 2.10 C ATOM 858 CD GLU A 56 61.986 -9.516 6.300 1.00 2.79 C ATOM 859 OE1 GLU A 56 62.235 -9.826 5.146 1.00 3.40 O ATOM 860 OE2 GLU A 56 62.830 -9.411 7.176 1.00 3.18 O ATOM 0 H GLU A 56 57.646 -7.558 5.752 1.00 1.38 H new ATOM 0 HA GLU A 56 59.754 -7.136 7.780 1.00 1.26 H new ATOM 0 HB2 GLU A 56 59.209 -8.437 5.159 1.00 1.32 H new ATOM 0 HB3 GLU A 56 60.790 -7.682 5.197 1.00 1.32 H new ATOM 0 HG2 GLU A 56 60.451 -8.999 7.731 1.00 2.10 H new ATOM 0 HG3 GLU A 56 59.925 -10.135 6.504 1.00 2.10 H new ATOM 867 N LEU A 57 59.484 -5.105 5.217 1.00 1.17 N ATOM 868 CA LEU A 57 59.950 -3.771 4.740 1.00 1.13 C ATOM 869 C LEU A 57 60.077 -2.799 5.915 1.00 1.06 C ATOM 870 O LEU A 57 61.158 -2.361 6.258 1.00 1.02 O ATOM 871 CB LEU A 57 58.862 -3.301 3.773 1.00 1.24 C ATOM 872 CG LEU A 57 59.496 -2.486 2.646 1.00 1.41 C ATOM 873 CD1 LEU A 57 59.314 -3.224 1.319 1.00 1.93 C ATOM 874 CD2 LEU A 57 58.816 -1.118 2.565 1.00 1.87 C ATOM 0 H LEU A 57 58.779 -5.553 4.631 1.00 1.17 H new ATOM 0 HA LEU A 57 60.930 -3.821 4.265 1.00 1.13 H new ATOM 0 HB2 LEU A 57 58.332 -4.160 3.361 1.00 1.24 H new ATOM 0 HB3 LEU A 57 58.126 -2.696 4.303 1.00 1.24 H new ATOM 0 HG LEU A 57 60.559 -2.354 2.845 1.00 1.41 H new ATOM 0 HD11 LEU A 57 59.766 -2.643 0.515 1.00 1.93 H new ATOM 0 HD12 LEU A 57 59.795 -4.200 1.377 1.00 1.93 H new ATOM 0 HD13 LEU A 57 58.251 -3.355 1.119 1.00 1.93 H new ATOM 0 HD21 LEU A 57 59.266 -0.535 1.762 1.00 1.87 H new ATOM 0 HD22 LEU A 57 57.753 -1.251 2.364 1.00 1.87 H new ATOM 0 HD23 LEU A 57 58.943 -0.592 3.511 1.00 1.87 H new ATOM 886 N GLN A 58 58.982 -2.459 6.536 1.00 1.09 N ATOM 887 CA GLN A 58 59.039 -1.516 7.690 1.00 1.08 C ATOM 888 C GLN A 58 60.055 -2.005 8.725 1.00 1.04 C ATOM 889 O GLN A 58 60.965 -1.293 9.101 1.00 1.05 O ATOM 890 CB GLN A 58 57.627 -1.527 8.276 1.00 1.15 C ATOM 891 CG GLN A 58 57.347 -0.186 8.959 1.00 1.39 C ATOM 892 CD GLN A 58 58.524 0.185 9.862 1.00 1.62 C ATOM 893 OE1 GLN A 58 58.523 -0.121 11.038 1.00 2.20 O ATOM 894 NE2 GLN A 58 59.538 0.835 9.358 1.00 1.88 N ATOM 0 H GLN A 58 58.049 -2.793 6.295 1.00 1.09 H new ATOM 0 HA GLN A 58 59.350 -0.515 7.392 1.00 1.08 H new ATOM 0 HB2 GLN A 58 56.896 -1.705 7.487 1.00 1.15 H new ATOM 0 HB3 GLN A 58 57.526 -2.341 8.994 1.00 1.15 H new ATOM 0 HG2 GLN A 58 57.192 0.590 8.209 1.00 1.39 H new ATOM 0 HG3 GLN A 58 56.431 -0.250 9.546 1.00 1.39 H new ATOM 0 HE21 GLN A 58 59.539 1.092 8.371 1.00 1.88 H new ATOM 0 HE22 GLN A 58 60.329 1.086 9.951 1.00 1.88 H new ATOM 903 N GLU A 59 59.904 -3.214 9.192 1.00 1.07 N ATOM 904 CA GLU A 59 60.858 -3.749 10.207 1.00 1.09 C ATOM 905 C GLU A 59 62.294 -3.673 9.682 1.00 1.07 C ATOM 906 O GLU A 59 63.184 -3.183 10.351 1.00 1.08 O ATOM 907 CB GLU A 59 60.439 -5.205 10.413 1.00 1.17 C ATOM 908 CG GLU A 59 61.537 -5.950 11.175 1.00 1.28 C ATOM 909 CD GLU A 59 60.916 -6.721 12.341 1.00 1.84 C ATOM 910 OE1 GLU A 59 59.776 -7.138 12.211 1.00 2.48 O ATOM 911 OE2 GLU A 59 61.589 -6.881 13.346 1.00 2.18 O ATOM 0 H GLU A 59 59.161 -3.856 8.915 1.00 1.07 H new ATOM 0 HA GLU A 59 60.832 -3.180 11.136 1.00 1.09 H new ATOM 0 HB2 GLU A 59 59.502 -5.250 10.968 1.00 1.17 H new ATOM 0 HB3 GLU A 59 60.262 -5.683 9.450 1.00 1.17 H new ATOM 0 HG2 GLU A 59 62.056 -6.637 10.507 1.00 1.28 H new ATOM 0 HG3 GLU A 59 62.280 -5.244 11.546 1.00 1.28 H new ATOM 918 N MET A 60 62.530 -4.156 8.495 1.00 1.08 N ATOM 919 CA MET A 60 63.911 -4.114 7.932 1.00 1.09 C ATOM 920 C MET A 60 64.439 -2.677 7.920 1.00 1.10 C ATOM 921 O MET A 60 65.563 -2.416 8.302 1.00 1.47 O ATOM 922 CB MET A 60 63.774 -4.645 6.506 1.00 1.09 C ATOM 923 CG MET A 60 64.931 -5.599 6.202 1.00 1.42 C ATOM 924 SD MET A 60 64.742 -6.261 4.529 1.00 1.89 S ATOM 925 CE MET A 60 63.756 -7.712 4.972 1.00 1.71 C ATOM 0 H MET A 60 61.827 -4.579 7.889 1.00 1.08 H new ATOM 0 HA MET A 60 64.613 -4.703 8.522 1.00 1.09 H new ATOM 0 HB2 MET A 60 62.822 -5.163 6.390 1.00 1.09 H new ATOM 0 HB3 MET A 60 63.776 -3.817 5.797 1.00 1.09 H new ATOM 0 HG2 MET A 60 65.882 -5.074 6.292 1.00 1.42 H new ATOM 0 HG3 MET A 60 64.946 -6.413 6.927 1.00 1.42 H new ATOM 0 HE1 MET A 60 63.255 -8.097 4.083 1.00 1.71 H new ATOM 0 HE2 MET A 60 64.408 -8.483 5.384 1.00 1.71 H new ATOM 0 HE3 MET A 60 63.010 -7.432 5.716 1.00 1.71 H new ATOM 935 N ILE A 61 63.641 -1.743 7.481 1.00 0.91 N ATOM 936 CA ILE A 61 64.103 -0.325 7.441 1.00 0.95 C ATOM 937 C ILE A 61 64.308 0.211 8.860 1.00 0.94 C ATOM 938 O ILE A 61 65.332 0.786 9.175 1.00 1.06 O ATOM 939 CB ILE A 61 62.979 0.437 6.740 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.935 0.034 5.264 1.00 1.35 C ATOM 941 CG2 ILE A 61 63.236 1.942 6.851 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.480 -0.033 4.796 1.00 1.56 C ATOM 0 H ILE A 61 62.690 -1.899 7.148 1.00 0.91 H new ATOM 0 HA ILE A 61 65.056 -0.219 6.923 1.00 0.95 H new ATOM 0 HB ILE A 61 62.026 0.196 7.212 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.489 0.755 4.663 1.00 1.35 H new ATOM 0 HG13 ILE A 61 63.417 -0.934 5.126 1.00 1.35 H new ATOM 0 HG21 ILE A 61 62.434 2.486 6.351 1.00 1.55 H new ATOM 0 HG22 ILE A 61 63.269 2.229 7.902 1.00 1.55 H new ATOM 0 HG23 ILE A 61 64.188 2.184 6.379 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.449 -0.320 3.745 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.940 -0.771 5.390 1.00 1.56 H new ATOM 0 HD13 ILE A 61 61.013 0.944 4.919 1.00 1.56 H new ATOM 954 N ASP A 62 63.342 0.031 9.718 1.00 1.09 N ATOM 955 CA ASP A 62 63.483 0.535 11.116 1.00 1.09 C ATOM 956 C ASP A 62 64.706 -0.092 11.788 1.00 1.11 C ATOM 957 O ASP A 62 65.255 0.450 12.727 1.00 1.24 O ATOM 958 CB ASP A 62 62.200 0.099 11.824 1.00 1.22 C ATOM 959 CG ASP A 62 62.311 0.406 13.318 1.00 1.40 C ATOM 960 OD1 ASP A 62 62.892 -0.399 14.027 1.00 1.91 O ATOM 961 OD2 ASP A 62 61.813 1.442 13.729 1.00 1.87 O ATOM 0 H ASP A 62 62.462 -0.442 9.513 1.00 1.09 H new ATOM 0 HA ASP A 62 63.623 1.615 11.152 1.00 1.09 H new ATOM 0 HB2 ASP A 62 61.342 0.619 11.398 1.00 1.22 H new ATOM 0 HB3 ASP A 62 62.033 -0.967 11.673 1.00 1.22 H new ATOM 966 N GLU A 63 65.135 -1.231 11.317 1.00 1.18 N ATOM 967 CA GLU A 63 66.322 -1.891 11.933 1.00 1.31 C ATOM 968 C GLU A 63 67.616 -1.299 11.368 1.00 1.18 C ATOM 969 O GLU A 63 68.672 -1.414 11.959 1.00 1.41 O ATOM 970 CB GLU A 63 66.196 -3.367 11.551 1.00 1.50 C ATOM 971 CG GLU A 63 65.977 -4.204 12.812 1.00 1.93 C ATOM 972 CD GLU A 63 67.122 -3.956 13.795 1.00 1.91 C ATOM 973 OE1 GLU A 63 68.058 -3.267 13.423 1.00 2.33 O ATOM 974 OE2 GLU A 63 67.044 -4.458 14.904 1.00 2.24 O ATOM 0 H GLU A 63 64.716 -1.733 10.534 1.00 1.18 H new ATOM 0 HA GLU A 63 66.357 -1.749 13.013 1.00 1.31 H new ATOM 0 HB2 GLU A 63 65.364 -3.505 10.861 1.00 1.50 H new ATOM 0 HB3 GLU A 63 67.097 -3.698 11.034 1.00 1.50 H new ATOM 0 HG2 GLU A 63 65.025 -3.943 13.273 1.00 1.93 H new ATOM 0 HG3 GLU A 63 65.927 -5.262 12.555 1.00 1.93 H new ATOM 981 N VAL A 64 67.545 -0.669 10.227 1.00 0.93 N ATOM 982 CA VAL A 64 68.773 -0.074 9.627 1.00 0.92 C ATOM 983 C VAL A 64 68.686 1.454 9.638 1.00 0.95 C ATOM 984 O VAL A 64 69.670 2.143 9.458 1.00 1.37 O ATOM 985 CB VAL A 64 68.808 -0.603 8.193 1.00 0.91 C ATOM 986 CG1 VAL A 64 67.748 0.117 7.355 1.00 1.66 C ATOM 987 CG2 VAL A 64 70.191 -0.350 7.589 1.00 1.51 C ATOM 0 H VAL A 64 66.691 -0.541 9.685 1.00 0.93 H new ATOM 0 HA VAL A 64 69.673 -0.340 10.181 1.00 0.92 H new ATOM 0 HB VAL A 64 68.602 -1.673 8.197 1.00 0.91 H new ATOM 0 HG11 VAL A 64 67.774 -0.261 6.333 1.00 1.66 H new ATOM 0 HG12 VAL A 64 66.762 -0.062 7.783 1.00 1.66 H new ATOM 0 HG13 VAL A 64 67.953 1.188 7.351 1.00 1.66 H new ATOM 0 HG21 VAL A 64 70.216 -0.727 6.567 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.396 0.720 7.586 1.00 1.51 H new ATOM 0 HG23 VAL A 64 70.947 -0.863 8.184 1.00 1.51 H new ATOM 997 N ASP A 65 67.514 1.992 9.850 1.00 0.96 N ATOM 998 CA ASP A 65 67.368 3.476 9.873 1.00 1.02 C ATOM 999 C ASP A 65 68.384 4.089 10.841 1.00 1.06 C ATOM 1000 O ASP A 65 68.389 3.794 12.019 1.00 1.22 O ATOM 1001 CB ASP A 65 65.942 3.729 10.359 1.00 1.24 C ATOM 1002 CG ASP A 65 65.357 4.936 9.623 1.00 1.68 C ATOM 1003 OD1 ASP A 65 65.961 5.361 8.652 1.00 2.50 O ATOM 1004 OD2 ASP A 65 64.317 5.416 10.044 1.00 1.96 O ATOM 0 H ASP A 65 66.653 1.468 10.008 1.00 0.96 H new ATOM 0 HA ASP A 65 67.548 3.925 8.896 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.325 2.848 10.182 1.00 1.24 H new ATOM 0 HB3 ASP A 65 65.940 3.909 11.434 1.00 1.24 H new ATOM 1009 N GLU A 66 69.244 4.940 10.353 1.00 1.15 N ATOM 1010 CA GLU A 66 70.259 5.569 11.245 1.00 1.37 C ATOM 1011 C GLU A 66 69.657 6.777 11.970 1.00 1.34 C ATOM 1012 O GLU A 66 70.299 7.403 12.790 1.00 1.62 O ATOM 1013 CB GLU A 66 71.383 6.014 10.310 1.00 1.74 C ATOM 1014 CG GLU A 66 72.732 5.833 11.009 1.00 1.95 C ATOM 1015 CD GLU A 66 73.664 6.984 10.626 1.00 2.73 C ATOM 1016 OE1 GLU A 66 73.973 7.104 9.453 1.00 3.12 O ATOM 1017 OE2 GLU A 66 74.051 7.727 11.513 1.00 3.39 O ATOM 0 H GLU A 66 69.288 5.227 9.375 1.00 1.15 H new ATOM 0 HA GLU A 66 70.612 4.882 12.014 1.00 1.37 H new ATOM 0 HB2 GLU A 66 71.357 5.430 9.390 1.00 1.74 H new ATOM 0 HB3 GLU A 66 71.244 7.058 10.029 1.00 1.74 H new ATOM 0 HG2 GLU A 66 72.593 5.808 12.090 1.00 1.95 H new ATOM 0 HG3 GLU A 66 73.177 4.880 10.723 1.00 1.95 H new ATOM 1024 N ASP A 67 68.431 7.110 11.673 1.00 1.42 N ATOM 1025 CA ASP A 67 67.793 8.279 12.343 1.00 1.67 C ATOM 1026 C ASP A 67 66.408 7.897 12.869 1.00 1.70 C ATOM 1027 O ASP A 67 65.971 8.373 13.898 1.00 2.12 O ATOM 1028 CB ASP A 67 67.677 9.344 11.253 1.00 2.50 C ATOM 1029 CG ASP A 67 67.068 8.721 9.996 1.00 3.17 C ATOM 1030 OD1 ASP A 67 65.939 8.265 10.071 1.00 3.45 O ATOM 1031 OD2 ASP A 67 67.743 8.709 8.979 1.00 3.83 O ATOM 0 H ASP A 67 67.843 6.624 10.996 1.00 1.42 H new ATOM 0 HA ASP A 67 68.371 8.631 13.198 1.00 1.67 H new ATOM 0 HB2 ASP A 67 67.056 10.169 11.601 1.00 2.50 H new ATOM 0 HB3 ASP A 67 68.660 9.758 11.027 1.00 2.50 H new ATOM 1036 N GLY A 68 65.713 7.043 12.170 1.00 1.77 N ATOM 1037 CA GLY A 68 64.356 6.633 12.629 1.00 2.43 C ATOM 1038 C GLY A 68 63.308 7.556 12.006 1.00 2.01 C ATOM 1039 O GLY A 68 62.223 7.722 12.529 1.00 2.65 O ATOM 0 H GLY A 68 66.026 6.611 11.301 1.00 1.77 H new ATOM 0 HA2 GLY A 68 64.161 5.599 12.344 1.00 2.43 H new ATOM 0 HA3 GLY A 68 64.298 6.681 13.716 1.00 2.43 H new ATOM 1043 N SER A 69 63.622 8.162 10.893 1.00 1.59 N ATOM 1044 CA SER A 69 62.643 9.075 10.238 1.00 1.99 C ATOM 1045 C SER A 69 61.535 8.266 9.558 1.00 1.42 C ATOM 1046 O SER A 69 60.393 8.677 9.511 1.00 1.97 O ATOM 1047 CB SER A 69 63.456 9.849 9.201 1.00 2.89 C ATOM 1048 OG SER A 69 64.292 8.946 8.490 1.00 3.53 O ATOM 0 H SER A 69 64.515 8.064 10.409 1.00 1.59 H new ATOM 0 HA SER A 69 62.156 9.739 10.953 1.00 1.99 H new ATOM 0 HB2 SER A 69 62.789 10.365 8.511 1.00 2.89 H new ATOM 0 HB3 SER A 69 64.060 10.612 9.692 1.00 2.89 H new ATOM 0 HG SER A 69 65.186 8.942 8.892 1.00 3.53 H new ATOM 1054 N GLY A 70 61.862 7.117 9.033 1.00 1.23 N ATOM 1055 CA GLY A 70 60.824 6.286 8.360 1.00 1.51 C ATOM 1056 C GLY A 70 61.117 6.205 6.860 1.00 1.28 C ATOM 1057 O GLY A 70 60.679 5.296 6.182 1.00 1.42 O ATOM 0 H GLY A 70 62.801 6.718 9.041 1.00 1.23 H new ATOM 0 HA2 GLY A 70 60.810 5.285 8.792 1.00 1.51 H new ATOM 0 HA3 GLY A 70 59.837 6.718 8.524 1.00 1.51 H new ATOM 1061 N THR A 71 61.851 7.146 6.334 1.00 1.12 N ATOM 1062 CA THR A 71 62.164 7.118 4.877 1.00 0.98 C ATOM 1063 C THR A 71 63.554 6.521 4.641 1.00 0.88 C ATOM 1064 O THR A 71 64.453 6.677 5.444 1.00 0.92 O ATOM 1065 CB THR A 71 62.127 8.581 4.434 1.00 1.11 C ATOM 1066 OG1 THR A 71 63.240 9.270 4.987 1.00 1.83 O ATOM 1067 CG2 THR A 71 60.830 9.230 4.918 1.00 1.34 C ATOM 0 H THR A 71 62.247 7.932 6.849 1.00 1.12 H new ATOM 0 HA THR A 71 61.458 6.504 4.318 1.00 0.98 H new ATOM 0 HB THR A 71 62.172 8.633 3.346 1.00 1.11 H new ATOM 0 HG1 THR A 71 63.219 10.208 4.703 1.00 1.83 H new ATOM 0 HG21 THR A 71 60.805 10.273 4.602 1.00 1.34 H new ATOM 0 HG22 THR A 71 59.977 8.701 4.492 1.00 1.34 H new ATOM 0 HG23 THR A 71 60.782 9.180 6.006 1.00 1.34 H new ATOM 1075 N VAL A 72 63.736 5.838 3.543 1.00 0.83 N ATOM 1076 CA VAL A 72 65.068 5.231 3.252 1.00 0.76 C ATOM 1077 C VAL A 72 65.834 6.103 2.253 1.00 0.68 C ATOM 1078 O VAL A 72 65.498 6.169 1.087 1.00 0.72 O ATOM 1079 CB VAL A 72 64.753 3.863 2.644 1.00 0.79 C ATOM 1080 CG1 VAL A 72 66.017 3.003 2.642 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.668 3.171 3.473 1.00 1.02 C ATOM 0 H VAL A 72 63.021 5.674 2.835 1.00 0.83 H new ATOM 0 HA VAL A 72 65.691 5.146 4.142 1.00 0.76 H new ATOM 0 HB VAL A 72 64.400 3.994 1.621 1.00 0.79 H new ATOM 0 HG11 VAL A 72 65.793 2.028 2.209 1.00 0.87 H new ATOM 0 HG12 VAL A 72 66.790 3.494 2.051 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.370 2.873 3.665 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.444 2.197 3.039 1.00 1.02 H new ATOM 0 HG22 VAL A 72 64.020 3.040 4.496 1.00 1.02 H new ATOM 0 HG23 VAL A 72 62.766 3.783 3.475 1.00 1.02 H new ATOM 1091 N ASP A 73 66.860 6.775 2.701 1.00 0.72 N ATOM 1092 CA ASP A 73 67.643 7.647 1.777 1.00 0.76 C ATOM 1093 C ASP A 73 68.815 6.869 1.171 1.00 0.83 C ATOM 1094 O ASP A 73 69.117 5.765 1.575 1.00 1.49 O ATOM 1095 CB ASP A 73 68.154 8.792 2.651 1.00 0.98 C ATOM 1096 CG ASP A 73 68.963 8.223 3.818 1.00 1.30 C ATOM 1097 OD1 ASP A 73 69.220 7.030 3.808 1.00 1.89 O ATOM 1098 OD2 ASP A 73 69.313 8.989 4.700 1.00 1.99 O ATOM 0 H ASP A 73 67.190 6.758 3.666 1.00 0.72 H new ATOM 0 HA ASP A 73 67.040 8.007 0.943 1.00 0.76 H new ATOM 0 HB2 ASP A 73 68.774 9.466 2.060 1.00 0.98 H new ATOM 0 HB3 ASP A 73 67.316 9.378 3.028 1.00 0.98 H new ATOM 1103 N PHE A 74 69.476 7.443 0.202 1.00 0.67 N ATOM 1104 CA PHE A 74 70.630 6.746 -0.436 1.00 0.64 C ATOM 1105 C PHE A 74 71.540 6.134 0.633 1.00 0.73 C ATOM 1106 O PHE A 74 72.212 5.148 0.402 1.00 0.87 O ATOM 1107 CB PHE A 74 71.371 7.840 -1.206 1.00 0.79 C ATOM 1108 CG PHE A 74 72.256 7.214 -2.258 1.00 0.86 C ATOM 1109 CD1 PHE A 74 71.740 6.231 -3.111 1.00 1.33 C ATOM 1110 CD2 PHE A 74 73.591 7.617 -2.381 1.00 1.68 C ATOM 1111 CE1 PHE A 74 72.560 5.653 -4.088 1.00 1.45 C ATOM 1112 CE2 PHE A 74 74.410 7.040 -3.359 1.00 1.78 C ATOM 1113 CZ PHE A 74 73.894 6.058 -4.212 1.00 1.20 C ATOM 0 H PHE A 74 69.266 8.367 -0.176 1.00 0.67 H new ATOM 0 HA PHE A 74 70.312 5.930 -1.085 1.00 0.64 H new ATOM 0 HB2 PHE A 74 70.656 8.516 -1.674 1.00 0.79 H new ATOM 0 HB3 PHE A 74 71.972 8.437 -0.520 1.00 0.79 H new ATOM 0 HD1 PHE A 74 70.711 5.919 -3.016 1.00 1.33 H new ATOM 0 HD2 PHE A 74 73.989 8.373 -1.721 1.00 1.68 H new ATOM 0 HE1 PHE A 74 72.163 4.894 -4.746 1.00 1.45 H new ATOM 0 HE2 PHE A 74 75.439 7.353 -3.455 1.00 1.78 H new ATOM 0 HZ PHE A 74 74.525 5.612 -4.966 1.00 1.20 H new ATOM 1123 N ASP A 75 71.568 6.712 1.802 1.00 0.94 N ATOM 1124 CA ASP A 75 72.439 6.165 2.883 1.00 1.11 C ATOM 1125 C ASP A 75 71.844 4.870 3.446 1.00 0.90 C ATOM 1126 O ASP A 75 72.498 3.849 3.497 1.00 0.94 O ATOM 1127 CB ASP A 75 72.464 7.253 3.958 1.00 1.45 C ATOM 1128 CG ASP A 75 73.915 7.591 4.307 1.00 2.16 C ATOM 1129 OD1 ASP A 75 74.704 6.669 4.432 1.00 2.66 O ATOM 1130 OD2 ASP A 75 74.212 8.766 4.445 1.00 2.78 O ATOM 0 H ASP A 75 71.027 7.538 2.056 1.00 0.94 H new ATOM 0 HA ASP A 75 73.438 5.922 2.522 1.00 1.11 H new ATOM 0 HB2 ASP A 75 71.947 8.144 3.601 1.00 1.45 H new ATOM 0 HB3 ASP A 75 71.934 6.912 4.848 1.00 1.45 H new ATOM 1135 N GLU A 76 70.611 4.908 3.872 1.00 0.81 N ATOM 1136 CA GLU A 76 69.978 3.681 4.436 1.00 0.76 C ATOM 1137 C GLU A 76 69.556 2.729 3.313 1.00 0.62 C ATOM 1138 O GLU A 76 69.709 1.528 3.417 1.00 0.61 O ATOM 1139 CB GLU A 76 68.751 4.187 5.196 1.00 0.93 C ATOM 1140 CG GLU A 76 69.198 5.090 6.348 1.00 1.09 C ATOM 1141 CD GLU A 76 67.969 5.680 7.040 1.00 1.59 C ATOM 1142 OE1 GLU A 76 66.897 5.613 6.461 1.00 2.25 O ATOM 1143 OE2 GLU A 76 68.120 6.190 8.138 1.00 1.93 O ATOM 0 H GLU A 76 70.014 5.735 3.854 1.00 0.81 H new ATOM 0 HA GLU A 76 70.661 3.125 5.078 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.095 4.738 4.522 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.177 3.345 5.582 1.00 0.93 H new ATOM 0 HG2 GLU A 76 69.792 4.519 7.062 1.00 1.09 H new ATOM 0 HG3 GLU A 76 69.835 5.890 5.971 1.00 1.09 H new ATOM 1150 N PHE A 77 69.019 3.252 2.245 1.00 0.59 N ATOM 1151 CA PHE A 77 68.584 2.369 1.124 1.00 0.57 C ATOM 1152 C PHE A 77 69.673 1.347 0.795 1.00 0.59 C ATOM 1153 O PHE A 77 69.393 0.209 0.475 1.00 0.71 O ATOM 1154 CB PHE A 77 68.359 3.311 -0.061 1.00 0.62 C ATOM 1155 CG PHE A 77 67.782 2.529 -1.216 1.00 0.72 C ATOM 1156 CD1 PHE A 77 66.723 1.640 -0.998 1.00 1.51 C ATOM 1157 CD2 PHE A 77 68.306 2.691 -2.504 1.00 1.42 C ATOM 1158 CE1 PHE A 77 66.187 0.913 -2.068 1.00 1.76 C ATOM 1159 CE2 PHE A 77 67.771 1.965 -3.574 1.00 1.60 C ATOM 1160 CZ PHE A 77 66.712 1.076 -3.357 1.00 1.37 C ATOM 0 H PHE A 77 68.863 4.249 2.099 1.00 0.59 H new ATOM 0 HA PHE A 77 67.686 1.804 1.373 1.00 0.57 H new ATOM 0 HB2 PHE A 77 67.681 4.116 0.223 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.300 3.776 -0.355 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.319 1.515 -0.004 1.00 1.51 H new ATOM 0 HD2 PHE A 77 69.123 3.377 -2.672 1.00 1.42 H new ATOM 0 HE1 PHE A 77 65.370 0.227 -1.900 1.00 1.76 H new ATOM 0 HE2 PHE A 77 68.175 2.091 -4.568 1.00 1.60 H new ATOM 0 HZ PHE A 77 66.299 0.516 -4.183 1.00 1.37 H new ATOM 1170 N LEU A 78 70.914 1.742 0.869 1.00 0.57 N ATOM 1171 CA LEU A 78 72.017 0.790 0.556 1.00 0.62 C ATOM 1172 C LEU A 78 72.200 -0.209 1.700 1.00 0.61 C ATOM 1173 O LEU A 78 72.136 -1.406 1.504 1.00 0.68 O ATOM 1174 CB LEU A 78 73.260 1.665 0.399 1.00 0.66 C ATOM 1175 CG LEU A 78 73.450 2.019 -1.077 1.00 0.73 C ATOM 1176 CD1 LEU A 78 74.636 2.972 -1.226 1.00 1.10 C ATOM 1177 CD2 LEU A 78 73.719 0.740 -1.875 1.00 1.34 C ATOM 0 H LEU A 78 71.212 2.681 1.132 1.00 0.57 H new ATOM 0 HA LEU A 78 71.815 0.204 -0.341 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.155 2.574 0.992 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.138 1.139 0.774 1.00 0.66 H new ATOM 0 HG LEU A 78 72.549 2.502 -1.454 1.00 0.73 H new ATOM 0 HD11 LEU A 78 74.771 3.224 -2.278 1.00 1.10 H new ATOM 0 HD12 LEU A 78 74.445 3.882 -0.657 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.539 2.491 -0.850 1.00 1.10 H new ATOM 0 HD21 LEU A 78 73.855 0.990 -2.927 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.621 0.258 -1.497 1.00 1.34 H new ATOM 0 HD23 LEU A 78 72.873 0.061 -1.769 1.00 1.34 H new ATOM 1189 N VAL A 79 72.427 0.271 2.893 1.00 0.64 N ATOM 1190 CA VAL A 79 72.613 -0.658 4.046 1.00 0.68 C ATOM 1191 C VAL A 79 71.509 -1.718 4.050 1.00 0.78 C ATOM 1192 O VAL A 79 71.759 -2.889 4.256 1.00 0.92 O ATOM 1193 CB VAL A 79 72.515 0.226 5.289 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.819 -0.606 6.536 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.526 1.369 5.182 1.00 0.91 C ATOM 0 H VAL A 79 72.492 1.263 3.119 1.00 0.64 H new ATOM 0 HA VAL A 79 73.564 -1.189 4.001 1.00 0.68 H new ATOM 0 HB VAL A 79 71.507 0.635 5.363 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.749 0.026 7.421 1.00 1.15 H new ATOM 0 HG12 VAL A 79 72.099 -1.421 6.614 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.826 -1.017 6.463 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.457 2.000 6.068 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.533 0.958 5.107 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.310 1.964 4.295 1.00 0.91 H new ATOM 1205 N MET A 80 70.288 -1.318 3.818 1.00 0.82 N ATOM 1206 CA MET A 80 69.175 -2.310 3.803 1.00 0.93 C ATOM 1207 C MET A 80 69.411 -3.333 2.690 1.00 0.92 C ATOM 1208 O MET A 80 69.219 -4.519 2.869 1.00 0.99 O ATOM 1209 CB MET A 80 67.915 -1.489 3.522 1.00 1.04 C ATOM 1210 CG MET A 80 66.899 -1.716 4.643 1.00 1.05 C ATOM 1211 SD MET A 80 65.428 -2.525 3.968 1.00 1.64 S ATOM 1212 CE MET A 80 64.917 -1.184 2.867 1.00 1.27 C ATOM 0 H MET A 80 70.014 -0.352 3.639 1.00 0.82 H new ATOM 0 HA MET A 80 69.095 -2.864 4.738 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.166 -0.430 3.452 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.485 -1.779 2.563 1.00 1.04 H new ATOM 0 HG2 MET A 80 67.338 -2.332 5.427 1.00 1.05 H new ATOM 0 HG3 MET A 80 66.627 -0.765 5.100 1.00 1.05 H new ATOM 0 HE1 MET A 80 63.859 -1.292 2.629 1.00 1.27 H new ATOM 0 HE2 MET A 80 65.083 -0.226 3.359 1.00 1.27 H new ATOM 0 HE3 MET A 80 65.501 -1.225 1.948 1.00 1.27 H new ATOM 1222 N MET A 81 69.838 -2.880 1.541 1.00 0.86 N ATOM 1223 CA MET A 81 70.096 -3.822 0.415 1.00 0.88 C ATOM 1224 C MET A 81 71.280 -4.732 0.755 1.00 0.90 C ATOM 1225 O MET A 81 71.159 -5.942 0.774 1.00 1.04 O ATOM 1226 CB MET A 81 70.434 -2.929 -0.780 1.00 0.86 C ATOM 1227 CG MET A 81 69.149 -2.560 -1.524 1.00 0.97 C ATOM 1228 SD MET A 81 69.550 -1.462 -2.907 1.00 1.31 S ATOM 1229 CE MET A 81 67.935 -1.520 -3.720 1.00 0.93 C ATOM 0 H MET A 81 70.019 -1.898 1.334 1.00 0.86 H new ATOM 0 HA MET A 81 69.242 -4.468 0.211 1.00 0.88 H new ATOM 0 HB2 MET A 81 70.942 -2.026 -0.440 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.119 -3.446 -1.451 1.00 0.86 H new ATOM 0 HG2 MET A 81 68.657 -3.461 -1.891 1.00 0.97 H new ATOM 0 HG3 MET A 81 68.451 -2.069 -0.846 1.00 0.97 H new ATOM 0 HE1 MET A 81 67.858 -0.701 -4.435 1.00 0.93 H new ATOM 0 HE2 MET A 81 67.825 -2.470 -4.243 1.00 0.93 H new ATOM 0 HE3 MET A 81 67.148 -1.424 -2.972 1.00 0.93 H new ATOM 1239 N VAL A 82 72.422 -4.161 1.027 1.00 0.81 N ATOM 1240 CA VAL A 82 73.610 -4.996 1.368 1.00 0.87 C ATOM 1241 C VAL A 82 73.257 -5.977 2.488 1.00 0.93 C ATOM 1242 O VAL A 82 73.754 -7.085 2.535 1.00 1.06 O ATOM 1243 CB VAL A 82 74.678 -4.006 1.837 1.00 0.86 C ATOM 1244 CG1 VAL A 82 74.130 -3.168 2.992 1.00 1.12 C ATOM 1245 CG2 VAL A 82 75.910 -4.775 2.313 1.00 1.38 C ATOM 0 H VAL A 82 72.584 -3.154 1.028 1.00 0.81 H new ATOM 0 HA VAL A 82 73.954 -5.588 0.520 1.00 0.87 H new ATOM 0 HB VAL A 82 74.951 -3.351 1.010 1.00 0.86 H new ATOM 0 HG11 VAL A 82 74.893 -2.464 3.324 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.250 -2.619 2.658 1.00 1.12 H new ATOM 0 HG13 VAL A 82 73.856 -3.823 3.819 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.672 -4.071 2.647 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.633 -5.430 3.139 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.305 -5.374 1.492 1.00 1.38 H new ATOM 1255 N ARG A 83 72.398 -5.581 3.388 1.00 0.92 N ATOM 1256 CA ARG A 83 72.011 -6.495 4.500 1.00 1.06 C ATOM 1257 C ARG A 83 71.395 -7.776 3.930 1.00 1.17 C ATOM 1258 O ARG A 83 71.890 -8.864 4.146 1.00 1.35 O ATOM 1259 CB ARG A 83 70.974 -5.716 5.310 1.00 1.12 C ATOM 1260 CG ARG A 83 71.647 -5.082 6.530 1.00 1.21 C ATOM 1261 CD ARG A 83 70.625 -4.240 7.296 1.00 1.42 C ATOM 1262 NE ARG A 83 70.602 -4.816 8.669 1.00 1.54 N ATOM 1263 CZ ARG A 83 70.323 -4.054 9.692 1.00 1.90 C ATOM 1264 NH1 ARG A 83 71.082 -3.029 9.968 1.00 2.73 N ATOM 1265 NH2 ARG A 83 69.286 -4.318 10.439 1.00 1.93 N ATOM 0 H ARG A 83 71.948 -4.666 3.401 1.00 0.92 H new ATOM 0 HA ARG A 83 72.863 -6.792 5.111 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.519 -4.943 4.690 1.00 1.12 H new ATOM 0 HB3 ARG A 83 70.172 -6.382 5.629 1.00 1.12 H new ATOM 0 HG2 ARG A 83 72.054 -5.858 7.178 1.00 1.21 H new ATOM 0 HG3 ARG A 83 72.484 -4.459 6.214 1.00 1.21 H new ATOM 0 HD2 ARG A 83 70.914 -3.189 7.314 1.00 1.42 H new ATOM 0 HD3 ARG A 83 69.641 -4.293 6.829 1.00 1.42 H new ATOM 0 HE ARG A 83 70.804 -5.806 8.810 1.00 1.54 H new ATOM 0 HH11 ARG A 83 71.893 -2.823 9.385 1.00 2.73 H new ATOM 0 HH12 ARG A 83 70.864 -2.434 10.767 1.00 2.73 H new ATOM 0 HH21 ARG A 83 68.693 -5.120 10.224 1.00 1.93 H new ATOM 0 HH22 ARG A 83 69.068 -3.723 11.238 1.00 1.93 H new ATOM 1279 N CYS A 84 70.320 -7.652 3.200 1.00 1.21 N ATOM 1280 CA CYS A 84 69.674 -8.859 2.611 1.00 1.46 C ATOM 1281 C CYS A 84 70.557 -9.438 1.503 1.00 1.52 C ATOM 1282 O CYS A 84 70.369 -10.556 1.064 1.00 1.97 O ATOM 1283 CB CYS A 84 68.349 -8.356 2.034 1.00 1.72 C ATOM 1284 SG CYS A 84 66.995 -8.814 3.145 1.00 2.58 S ATOM 0 H CYS A 84 69.861 -6.767 2.986 1.00 1.21 H new ATOM 0 HA CYS A 84 69.524 -9.650 3.345 1.00 1.46 H new ATOM 0 HB2 CYS A 84 68.382 -7.274 1.910 1.00 1.72 H new ATOM 0 HB3 CYS A 84 68.184 -8.785 1.046 1.00 1.72 H new ATOM 0 HG CYS A 84 66.358 -7.744 3.517 1.00 2.58 H new ATOM 1290 N MET A 85 71.521 -8.685 1.048 1.00 1.31 N ATOM 1291 CA MET A 85 72.419 -9.189 -0.029 1.00 1.51 C ATOM 1292 C MET A 85 73.312 -10.310 0.508 1.00 1.66 C ATOM 1293 O MET A 85 73.023 -10.915 1.522 1.00 2.46 O ATOM 1294 CB MET A 85 73.260 -7.980 -0.440 1.00 1.47 C ATOM 1295 CG MET A 85 72.676 -7.361 -1.711 1.00 1.57 C ATOM 1296 SD MET A 85 73.976 -6.464 -2.596 1.00 1.89 S ATOM 1297 CE MET A 85 73.194 -4.833 -2.561 1.00 1.57 C ATOM 0 H MET A 85 71.726 -7.741 1.376 1.00 1.31 H new ATOM 0 HA MET A 85 71.864 -9.604 -0.871 1.00 1.51 H new ATOM 0 HB2 MET A 85 73.274 -7.243 0.363 1.00 1.47 H new ATOM 0 HB3 MET A 85 74.293 -8.283 -0.612 1.00 1.47 H new ATOM 0 HG2 MET A 85 72.258 -8.140 -2.349 1.00 1.57 H new ATOM 0 HG3 MET A 85 71.860 -6.684 -1.457 1.00 1.57 H new ATOM 0 HE1 MET A 85 73.734 -4.157 -3.224 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.159 -4.918 -2.893 1.00 1.57 H new ATOM 0 HE3 MET A 85 73.217 -4.440 -1.545 1.00 1.57 H new