USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=17 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 35 CYS SG : rot 180:sc= -0.54 USER MOD Set 1.2: A 69 SER OG : rot 180:sc= -0.034 USER MOD Set 1.3: A 71 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 50 GLN : amide:sc= -0.192 K(o=0.19,f=-4.1!) USER MOD Set 2.2: A 84 CYS SG : rot -142:sc= 0.379 USER MOD Set 3.1: A 45 MET CE :methyl 159:sc=-0.00508 (180deg=0) USER MOD Set 3.2: A 81 MET CE :methyl 153:sc= -2.38! (180deg=-5.51!) USER MOD Single : A 5 TYR OH : rot 180:sc= -0.208 USER MOD Single : A 6 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.163) USER MOD Single : A 11 GLN : amide:sc= -4.61! C(o=-4.6!,f=-4.9!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.948 USER MOD Single : A 16 GLN : amide:sc= -1.36 K(o=-1.4,f=-6.3!) USER MOD Single : A 17 LYS NZ :NH3+ 155:sc= -1.45 (180deg=-2.81!) USER MOD Single : A 18 ASN : amide:sc= -0.121 X(o=-0.12,f=-0.54) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.837 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 148:sc= -0.508 (180deg=-3.01!) USER MOD Single : A 51 ASN : amide:sc= -0.159 K(o=-0.16,f=-0.77) USER MOD Single : A 53 THR OG1 : rot -148:sc= -2.6! USER MOD Single : A 58 GLN : amide:sc= -1.15 X(o=-1.2,f=-0.91) USER MOD Single : A 60 MET CE :methyl -151:sc= -1.49 (180deg=-2.98!) USER MOD Single : A 80 MET CE :methyl -141:sc= -0.184 (180deg=-1.65) USER MOD Single : A 85 MET CE :methyl -156:sc= 0 (180deg=-0.911) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 78.884 -2.055 9.031 1.00 1.29 N ATOM 64 CA TYR A 5 78.008 -1.912 7.836 1.00 1.15 C ATOM 65 C TYR A 5 78.581 -0.844 6.904 1.00 1.04 C ATOM 66 O TYR A 5 78.422 -0.905 5.701 1.00 1.02 O ATOM 67 CB TYR A 5 76.649 -1.482 8.388 1.00 1.16 C ATOM 68 CG TYR A 5 75.958 -2.678 8.995 1.00 1.39 C ATOM 69 CD1 TYR A 5 75.147 -3.496 8.200 1.00 1.89 C ATOM 70 CD2 TYR A 5 76.133 -2.972 10.352 1.00 1.97 C ATOM 71 CE1 TYR A 5 74.510 -4.608 8.763 1.00 2.12 C ATOM 72 CE2 TYR A 5 75.497 -4.085 10.915 1.00 2.21 C ATOM 73 CZ TYR A 5 74.685 -4.903 10.121 1.00 1.97 C ATOM 74 OH TYR A 5 74.058 -6.000 10.676 1.00 2.28 O ATOM 0 HA TYR A 5 77.931 -2.833 7.258 1.00 1.15 H new ATOM 0 HB2 TYR A 5 76.778 -0.702 9.139 1.00 1.16 H new ATOM 0 HB3 TYR A 5 76.037 -1.059 7.591 1.00 1.16 H new ATOM 0 HD1 TYR A 5 75.013 -3.269 7.153 1.00 1.89 H new ATOM 0 HD2 TYR A 5 76.759 -2.340 10.965 1.00 1.97 H new ATOM 0 HE1 TYR A 5 73.883 -5.239 8.150 1.00 2.12 H new ATOM 0 HE2 TYR A 5 75.633 -4.312 11.962 1.00 2.21 H new ATOM 0 HH TYR A 5 74.286 -6.061 11.627 1.00 2.28 H new ATOM 84 N LYS A 6 79.258 0.129 7.452 1.00 1.08 N ATOM 85 CA LYS A 6 79.854 1.192 6.596 1.00 1.15 C ATOM 86 C LYS A 6 80.719 0.547 5.513 1.00 1.34 C ATOM 87 O LYS A 6 80.694 0.940 4.363 1.00 1.48 O ATOM 88 CB LYS A 6 80.716 2.030 7.542 1.00 1.28 C ATOM 89 CG LYS A 6 79.888 2.448 8.759 1.00 1.93 C ATOM 90 CD LYS A 6 80.544 3.656 9.432 1.00 2.17 C ATOM 91 CE LYS A 6 79.470 4.509 10.109 1.00 3.13 C ATOM 92 NZ LYS A 6 79.017 3.701 11.275 1.00 3.45 N ATOM 0 H LYS A 6 79.423 0.233 8.453 1.00 1.08 H new ATOM 0 HA LYS A 6 79.100 1.800 6.095 1.00 1.15 H new ATOM 0 HB2 LYS A 6 81.586 1.456 7.861 1.00 1.28 H new ATOM 0 HB3 LYS A 6 81.090 2.913 7.023 1.00 1.28 H new ATOM 0 HG2 LYS A 6 78.872 2.696 8.453 1.00 1.93 H new ATOM 0 HG3 LYS A 6 79.815 1.620 9.464 1.00 1.93 H new ATOM 0 HD2 LYS A 6 81.276 3.323 10.168 1.00 2.17 H new ATOM 0 HD3 LYS A 6 81.082 4.249 8.693 1.00 2.17 H new ATOM 0 HE2 LYS A 6 79.872 5.471 10.427 1.00 3.13 H new ATOM 0 HE3 LYS A 6 78.644 4.718 9.429 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 78.492 4.309 11.936 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 78.398 2.933 10.946 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 79.844 3.296 11.759 1.00 3.45 H new ATOM 106 N ALA A 7 81.481 -0.448 5.877 1.00 1.45 N ATOM 107 CA ALA A 7 82.348 -1.134 4.879 1.00 1.74 C ATOM 108 C ALA A 7 81.484 -1.934 3.899 1.00 1.74 C ATOM 109 O ALA A 7 81.675 -1.880 2.701 1.00 1.92 O ATOM 110 CB ALA A 7 83.231 -2.070 5.705 1.00 1.95 C ATOM 0 H ALA A 7 81.540 -0.816 6.826 1.00 1.45 H new ATOM 0 HA ALA A 7 82.938 -0.435 4.287 1.00 1.74 H new ATOM 0 HB1 ALA A 7 83.903 -2.616 5.042 1.00 1.95 H new ATOM 0 HB2 ALA A 7 83.817 -1.486 6.414 1.00 1.95 H new ATOM 0 HB3 ALA A 7 82.604 -2.777 6.248 1.00 1.95 H new ATOM 116 N ALA A 8 80.531 -2.672 4.403 1.00 1.60 N ATOM 117 CA ALA A 8 79.651 -3.472 3.503 1.00 1.68 C ATOM 118 C ALA A 8 79.077 -2.580 2.399 1.00 1.49 C ATOM 119 O ALA A 8 79.101 -2.924 1.234 1.00 1.62 O ATOM 120 CB ALA A 8 78.532 -3.991 4.406 1.00 1.71 C ATOM 0 H ALA A 8 80.324 -2.755 5.398 1.00 1.60 H new ATOM 0 HA ALA A 8 80.189 -4.283 3.011 1.00 1.68 H new ATOM 0 HB1 ALA A 8 77.839 -4.592 3.817 1.00 1.71 H new ATOM 0 HB2 ALA A 8 78.960 -4.604 5.200 1.00 1.71 H new ATOM 0 HB3 ALA A 8 77.999 -3.148 4.846 1.00 1.71 H new ATOM 126 N VAL A 9 78.562 -1.437 2.759 1.00 1.25 N ATOM 127 CA VAL A 9 77.987 -0.522 1.734 1.00 1.20 C ATOM 128 C VAL A 9 79.107 0.101 0.898 1.00 1.40 C ATOM 129 O VAL A 9 79.072 0.083 -0.317 1.00 1.41 O ATOM 130 CB VAL A 9 77.253 0.554 2.534 1.00 1.13 C ATOM 131 CG1 VAL A 9 76.679 1.601 1.577 1.00 1.83 C ATOM 132 CG2 VAL A 9 76.114 -0.088 3.327 1.00 1.52 C ATOM 0 H VAL A 9 78.515 -1.097 3.720 1.00 1.25 H new ATOM 0 HA VAL A 9 77.323 -1.039 1.041 1.00 1.20 H new ATOM 0 HB VAL A 9 77.950 1.033 3.221 1.00 1.13 H new ATOM 0 HG11 VAL A 9 76.156 2.368 2.148 1.00 1.83 H new ATOM 0 HG12 VAL A 9 77.490 2.060 1.011 1.00 1.83 H new ATOM 0 HG13 VAL A 9 75.982 1.122 0.889 1.00 1.83 H new ATOM 0 HG21 VAL A 9 75.590 0.679 3.898 1.00 1.52 H new ATOM 0 HG22 VAL A 9 75.417 -0.568 2.640 1.00 1.52 H new ATOM 0 HG23 VAL A 9 76.521 -0.834 4.010 1.00 1.52 H new ATOM 142 N GLU A 10 80.101 0.651 1.539 1.00 1.64 N ATOM 143 CA GLU A 10 81.224 1.275 0.782 1.00 1.94 C ATOM 144 C GLU A 10 81.942 0.219 -0.061 1.00 1.97 C ATOM 145 O GLU A 10 82.627 0.533 -1.013 1.00 2.19 O ATOM 146 CB GLU A 10 82.159 1.838 1.852 1.00 2.23 C ATOM 147 CG GLU A 10 82.866 3.081 1.308 1.00 2.75 C ATOM 148 CD GLU A 10 84.251 2.695 0.785 1.00 3.11 C ATOM 149 OE1 GLU A 10 84.329 2.225 -0.338 1.00 3.61 O ATOM 150 OE2 GLU A 10 85.210 2.878 1.517 1.00 3.35 O ATOM 0 H GLU A 10 80.185 0.696 2.555 1.00 1.64 H new ATOM 0 HA GLU A 10 80.881 2.049 0.095 1.00 1.94 H new ATOM 0 HB2 GLU A 10 81.593 2.091 2.748 1.00 2.23 H new ATOM 0 HB3 GLU A 10 82.893 1.086 2.141 1.00 2.23 H new ATOM 0 HG2 GLU A 10 82.275 3.527 0.508 1.00 2.75 H new ATOM 0 HG3 GLU A 10 82.959 3.832 2.093 1.00 2.75 H new ATOM 157 N GLN A 11 81.790 -1.031 0.280 1.00 1.87 N ATOM 158 CA GLN A 11 82.463 -2.106 -0.504 1.00 2.00 C ATOM 159 C GLN A 11 81.890 -2.158 -1.923 1.00 1.46 C ATOM 160 O GLN A 11 82.475 -2.731 -2.820 1.00 1.69 O ATOM 161 CB GLN A 11 82.153 -3.402 0.247 1.00 2.54 C ATOM 162 CG GLN A 11 83.451 -3.999 0.791 1.00 3.27 C ATOM 163 CD GLN A 11 83.343 -4.159 2.307 1.00 3.83 C ATOM 164 OE1 GLN A 11 82.345 -4.633 2.812 1.00 4.41 O ATOM 165 NE2 GLN A 11 84.338 -3.778 3.062 1.00 3.95 N ATOM 0 H GLN A 11 81.229 -1.355 1.068 1.00 1.87 H new ATOM 0 HA GLN A 11 83.536 -1.939 -0.598 1.00 2.00 H new ATOM 0 HB2 GLN A 11 81.460 -3.204 1.065 1.00 2.54 H new ATOM 0 HB3 GLN A 11 81.664 -4.113 -0.419 1.00 2.54 H new ATOM 0 HG2 GLN A 11 83.642 -4.966 0.325 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.293 -3.353 0.542 1.00 3.27 H new ATOM 0 HE21 GLN A 11 85.176 -3.380 2.639 1.00 3.95 H new ATOM 0 HE22 GLN A 11 84.277 -3.878 4.075 1.00 3.95 H new ATOM 174 N LEU A 12 80.748 -1.564 -2.130 1.00 1.14 N ATOM 175 CA LEU A 12 80.134 -1.580 -3.489 1.00 1.23 C ATOM 176 C LEU A 12 81.023 -0.826 -4.483 1.00 1.75 C ATOM 177 O LEU A 12 81.493 0.260 -4.210 1.00 2.52 O ATOM 178 CB LEU A 12 78.791 -0.869 -3.324 1.00 1.10 C ATOM 179 CG LEU A 12 77.849 -1.743 -2.497 1.00 1.16 C ATOM 180 CD1 LEU A 12 76.820 -0.858 -1.791 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.127 -2.728 -3.420 1.00 1.62 C ATOM 0 H LEU A 12 80.213 -1.068 -1.418 1.00 1.14 H new ATOM 0 HA LEU A 12 80.015 -2.592 -3.876 1.00 1.23 H new ATOM 0 HB2 LEU A 12 78.935 0.094 -2.834 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.352 -0.667 -4.301 1.00 1.10 H new ATOM 0 HG LEU A 12 78.424 -2.295 -1.754 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.148 -1.481 -1.201 1.00 1.74 H new ATOM 0 HD12 LEU A 12 77.334 -0.156 -1.134 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.244 -0.306 -2.534 1.00 1.74 H new ATOM 0 HD21 LEU A 12 76.455 -3.352 -2.831 1.00 1.62 H new ATOM 0 HD22 LEU A 12 76.552 -2.176 -4.163 1.00 1.62 H new ATOM 0 HD23 LEU A 12 77.860 -3.359 -3.924 1.00 1.62 H new ATOM 193 N THR A 13 81.253 -1.395 -5.635 1.00 1.74 N ATOM 194 CA THR A 13 82.109 -0.712 -6.647 1.00 2.37 C ATOM 195 C THR A 13 81.453 0.595 -7.101 1.00 2.28 C ATOM 196 O THR A 13 80.246 0.727 -7.101 1.00 1.84 O ATOM 197 CB THR A 13 82.203 -1.697 -7.813 1.00 2.87 C ATOM 198 OG1 THR A 13 80.894 -2.023 -8.260 1.00 2.80 O ATOM 199 CG2 THR A 13 82.918 -2.968 -7.352 1.00 3.47 C ATOM 0 H THR A 13 80.885 -2.303 -5.919 1.00 1.74 H new ATOM 0 HA THR A 13 83.091 -0.453 -6.250 1.00 2.37 H new ATOM 0 HB THR A 13 82.764 -1.243 -8.630 1.00 2.87 H new ATOM 0 HG1 THR A 13 80.951 -2.653 -9.009 1.00 2.80 H new ATOM 0 HG21 THR A 13 82.985 -3.670 -8.183 1.00 3.47 H new ATOM 0 HG22 THR A 13 83.921 -2.717 -7.008 1.00 3.47 H new ATOM 0 HG23 THR A 13 82.358 -3.425 -6.536 1.00 3.47 H new ATOM 207 N GLU A 14 82.240 1.562 -7.488 1.00 2.79 N ATOM 208 CA GLU A 14 81.660 2.858 -7.941 1.00 2.85 C ATOM 209 C GLU A 14 80.592 2.616 -9.011 1.00 2.54 C ATOM 210 O GLU A 14 79.541 3.226 -9.002 1.00 2.21 O ATOM 211 CB GLU A 14 82.838 3.636 -8.528 1.00 3.57 C ATOM 212 CG GLU A 14 83.554 2.776 -9.572 1.00 3.91 C ATOM 213 CD GLU A 14 85.047 3.105 -9.570 1.00 4.24 C ATOM 214 OE1 GLU A 14 85.748 2.577 -8.723 1.00 4.48 O ATOM 215 OE2 GLU A 14 85.464 3.882 -10.414 1.00 4.66 O ATOM 0 H GLU A 14 83.258 1.510 -7.510 1.00 2.79 H new ATOM 0 HA GLU A 14 81.177 3.400 -7.128 1.00 2.85 H new ATOM 0 HB2 GLU A 14 82.485 4.561 -8.985 1.00 3.57 H new ATOM 0 HB3 GLU A 14 83.532 3.917 -7.736 1.00 3.57 H new ATOM 0 HG2 GLU A 14 83.404 1.719 -9.352 1.00 3.91 H new ATOM 0 HG3 GLU A 14 83.132 2.959 -10.560 1.00 3.91 H new ATOM 222 N GLU A 15 80.852 1.730 -9.934 1.00 2.73 N ATOM 223 CA GLU A 15 79.850 1.452 -11.004 1.00 2.59 C ATOM 224 C GLU A 15 78.569 0.882 -10.393 1.00 2.19 C ATOM 225 O GLU A 15 77.505 0.961 -10.973 1.00 2.08 O ATOM 226 CB GLU A 15 80.516 0.421 -11.914 1.00 3.01 C ATOM 227 CG GLU A 15 80.918 -0.805 -11.091 1.00 3.67 C ATOM 228 CD GLU A 15 81.296 -1.952 -12.030 1.00 4.32 C ATOM 229 OE1 GLU A 15 81.432 -1.700 -13.216 1.00 4.51 O ATOM 230 OE2 GLU A 15 81.443 -3.062 -11.547 1.00 4.98 O ATOM 0 H GLU A 15 81.713 1.187 -9.994 1.00 2.73 H new ATOM 0 HA GLU A 15 79.568 2.353 -11.549 1.00 2.59 H new ATOM 0 HB2 GLU A 15 79.832 0.129 -12.711 1.00 3.01 H new ATOM 0 HB3 GLU A 15 81.394 0.855 -12.391 1.00 3.01 H new ATOM 0 HG2 GLU A 15 81.759 -0.560 -10.442 1.00 3.67 H new ATOM 0 HG3 GLU A 15 80.094 -1.107 -10.444 1.00 3.67 H new ATOM 237 N GLN A 16 78.662 0.309 -9.224 1.00 2.04 N ATOM 238 CA GLN A 16 77.447 -0.263 -8.578 1.00 1.73 C ATOM 239 C GLN A 16 76.623 0.853 -7.931 1.00 1.35 C ATOM 240 O GLN A 16 75.469 1.053 -8.253 1.00 1.17 O ATOM 241 CB GLN A 16 77.976 -1.224 -7.513 1.00 1.74 C ATOM 242 CG GLN A 16 76.803 -1.960 -6.862 1.00 2.16 C ATOM 243 CD GLN A 16 76.251 -3.001 -7.837 1.00 2.30 C ATOM 244 OE1 GLN A 16 76.411 -2.874 -9.034 1.00 3.06 O ATOM 245 NE2 GLN A 16 75.601 -4.032 -7.370 1.00 2.19 N ATOM 0 H GLN A 16 79.525 0.212 -8.689 1.00 2.04 H new ATOM 0 HA GLN A 16 76.797 -0.768 -9.293 1.00 1.73 H new ATOM 0 HB2 GLN A 16 78.664 -1.940 -7.963 1.00 1.74 H new ATOM 0 HB3 GLN A 16 78.538 -0.674 -6.758 1.00 1.74 H new ATOM 0 HG2 GLN A 16 77.129 -2.445 -5.942 1.00 2.16 H new ATOM 0 HG3 GLN A 16 76.021 -1.251 -6.589 1.00 2.16 H new ATOM 0 HE21 GLN A 16 75.467 -4.138 -6.364 1.00 2.19 H new ATOM 0 HE22 GLN A 16 75.227 -4.732 -8.011 1.00 2.19 H new ATOM 254 N LYS A 17 77.209 1.584 -7.022 1.00 1.41 N ATOM 255 CA LYS A 17 76.459 2.689 -6.358 1.00 1.21 C ATOM 256 C LYS A 17 75.982 3.698 -7.404 1.00 1.08 C ATOM 257 O LYS A 17 74.970 4.349 -7.237 1.00 0.97 O ATOM 258 CB LYS A 17 77.466 3.338 -5.407 1.00 1.52 C ATOM 259 CG LYS A 17 77.693 2.425 -4.201 1.00 2.28 C ATOM 260 CD LYS A 17 79.061 2.725 -3.586 1.00 2.64 C ATOM 261 CE LYS A 17 78.879 3.558 -2.315 1.00 2.74 C ATOM 262 NZ LYS A 17 78.883 2.567 -1.202 1.00 2.91 N ATOM 0 H LYS A 17 78.173 1.464 -6.711 1.00 1.41 H new ATOM 0 HA LYS A 17 75.575 2.332 -5.830 1.00 1.21 H new ATOM 0 HB2 LYS A 17 78.409 3.515 -5.925 1.00 1.52 H new ATOM 0 HB3 LYS A 17 77.096 4.309 -5.077 1.00 1.52 H new ATOM 0 HG2 LYS A 17 76.908 2.580 -3.461 1.00 2.28 H new ATOM 0 HG3 LYS A 17 77.641 1.380 -4.507 1.00 2.28 H new ATOM 0 HD2 LYS A 17 79.578 1.794 -3.352 1.00 2.64 H new ATOM 0 HD3 LYS A 17 79.682 3.264 -4.301 1.00 2.64 H new ATOM 0 HE2 LYS A 17 79.684 4.284 -2.200 1.00 2.74 H new ATOM 0 HE3 LYS A 17 77.945 4.119 -2.341 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 79.185 3.033 -0.323 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 77.925 2.181 -1.078 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 79.541 1.794 -1.428 1.00 2.91 H new ATOM 276 N ASN A 18 76.703 3.832 -8.484 1.00 1.19 N ATOM 277 CA ASN A 18 76.288 4.797 -9.542 1.00 1.13 C ATOM 278 C ASN A 18 74.972 4.344 -10.178 1.00 0.92 C ATOM 279 O ASN A 18 74.226 5.135 -10.719 1.00 0.77 O ATOM 280 CB ASN A 18 77.420 4.771 -10.569 1.00 1.38 C ATOM 281 CG ASN A 18 78.345 5.968 -10.337 1.00 1.81 C ATOM 282 OD1 ASN A 18 77.888 7.076 -10.140 1.00 1.98 O ATOM 283 ND2 ASN A 18 79.638 5.789 -10.354 1.00 2.51 N ATOM 0 H ASN A 18 77.561 3.316 -8.679 1.00 1.19 H new ATOM 0 HA ASN A 18 76.122 5.800 -9.148 1.00 1.13 H new ATOM 0 HB2 ASN A 18 77.982 3.841 -10.483 1.00 1.38 H new ATOM 0 HB3 ASN A 18 77.011 4.804 -11.579 1.00 1.38 H new ATOM 0 HD21 ASN A 18 80.264 6.580 -10.202 1.00 2.51 H new ATOM 0 HD22 ASN A 18 80.022 4.859 -10.519 1.00 2.51 H new ATOM 290 N GLU A 19 74.680 3.074 -10.111 1.00 1.02 N ATOM 291 CA GLU A 19 73.410 2.568 -10.706 1.00 0.98 C ATOM 292 C GLU A 19 72.249 2.816 -9.740 1.00 0.83 C ATOM 293 O GLU A 19 71.149 3.138 -10.142 1.00 0.82 O ATOM 294 CB GLU A 19 73.635 1.070 -10.906 1.00 1.25 C ATOM 295 CG GLU A 19 74.340 0.832 -12.242 1.00 1.54 C ATOM 296 CD GLU A 19 73.463 1.352 -13.382 1.00 2.01 C ATOM 297 OE1 GLU A 19 72.441 0.738 -13.643 1.00 2.48 O ATOM 298 OE2 GLU A 19 73.826 2.355 -13.973 1.00 2.60 O ATOM 0 H GLU A 19 75.266 2.365 -9.670 1.00 1.02 H new ATOM 0 HA GLU A 19 73.160 3.067 -11.642 1.00 0.98 H new ATOM 0 HB2 GLU A 19 74.236 0.670 -10.090 1.00 1.25 H new ATOM 0 HB3 GLU A 19 72.681 0.543 -10.887 1.00 1.25 H new ATOM 0 HG2 GLU A 19 75.305 1.339 -12.251 1.00 1.54 H new ATOM 0 HG3 GLU A 19 74.537 -0.232 -12.377 1.00 1.54 H new ATOM 305 N PHE A 20 72.489 2.669 -8.464 1.00 0.83 N ATOM 306 CA PHE A 20 71.404 2.900 -7.470 1.00 0.78 C ATOM 307 C PHE A 20 71.050 4.388 -7.420 1.00 0.69 C ATOM 308 O PHE A 20 69.953 4.764 -7.057 1.00 0.74 O ATOM 309 CB PHE A 20 71.988 2.442 -6.132 1.00 0.94 C ATOM 310 CG PHE A 20 71.817 0.949 -5.984 1.00 1.20 C ATOM 311 CD1 PHE A 20 71.946 0.113 -7.101 1.00 2.07 C ATOM 312 CD2 PHE A 20 71.531 0.399 -4.729 1.00 1.96 C ATOM 313 CE1 PHE A 20 71.788 -1.271 -6.963 1.00 2.93 C ATOM 314 CE2 PHE A 20 71.374 -0.987 -4.591 1.00 2.88 C ATOM 315 CZ PHE A 20 71.503 -1.821 -5.708 1.00 3.19 C ATOM 0 H PHE A 20 73.390 2.399 -8.069 1.00 0.83 H new ATOM 0 HA PHE A 20 70.490 2.361 -7.719 1.00 0.78 H new ATOM 0 HB2 PHE A 20 73.045 2.703 -6.077 1.00 0.94 H new ATOM 0 HB3 PHE A 20 71.489 2.958 -5.311 1.00 0.94 H new ATOM 0 HD1 PHE A 20 72.168 0.537 -8.069 1.00 2.07 H new ATOM 0 HD2 PHE A 20 71.431 1.042 -3.867 1.00 1.96 H new ATOM 0 HE1 PHE A 20 71.886 -1.914 -7.825 1.00 2.93 H new ATOM 0 HE2 PHE A 20 71.153 -1.412 -3.623 1.00 2.88 H new ATOM 0 HZ PHE A 20 71.383 -2.889 -5.601 1.00 3.19 H new ATOM 325 N LYS A 21 71.973 5.236 -7.783 1.00 0.73 N ATOM 326 CA LYS A 21 71.692 6.700 -7.759 1.00 0.83 C ATOM 327 C LYS A 21 70.514 7.025 -8.679 1.00 0.81 C ATOM 328 O LYS A 21 69.544 7.631 -8.271 1.00 0.97 O ATOM 329 CB LYS A 21 72.974 7.358 -8.272 1.00 1.00 C ATOM 330 CG LYS A 21 73.041 8.802 -7.771 1.00 1.37 C ATOM 331 CD LYS A 21 74.413 9.393 -8.100 1.00 1.81 C ATOM 332 CE LYS A 21 74.274 10.897 -8.346 1.00 2.52 C ATOM 333 NZ LYS A 21 75.540 11.293 -9.024 1.00 3.32 N ATOM 0 H LYS A 21 72.909 4.979 -8.095 1.00 0.73 H new ATOM 0 HA LYS A 21 71.424 7.054 -6.764 1.00 0.83 H new ATOM 0 HB2 LYS A 21 73.845 6.801 -7.926 1.00 1.00 H new ATOM 0 HB3 LYS A 21 72.995 7.338 -9.362 1.00 1.00 H new ATOM 0 HG2 LYS A 21 72.256 9.397 -8.237 1.00 1.37 H new ATOM 0 HG3 LYS A 21 72.868 8.833 -6.695 1.00 1.37 H new ATOM 0 HD2 LYS A 21 75.106 9.210 -7.279 1.00 1.81 H new ATOM 0 HD3 LYS A 21 74.829 8.906 -8.982 1.00 1.81 H new ATOM 0 HE2 LYS A 21 73.407 11.117 -8.969 1.00 2.52 H new ATOM 0 HE3 LYS A 21 74.140 11.440 -7.410 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 75.521 12.313 -9.226 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 76.347 11.078 -8.405 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 75.637 10.765 -9.915 1.00 3.32 H new ATOM 347 N ALA A 22 70.586 6.624 -9.918 1.00 0.78 N ATOM 348 CA ALA A 22 69.463 6.909 -10.854 1.00 0.87 C ATOM 349 C ALA A 22 68.158 6.358 -10.279 1.00 0.81 C ATOM 350 O ALA A 22 67.141 7.022 -10.274 1.00 0.83 O ATOM 351 CB ALA A 22 69.829 6.184 -12.150 1.00 0.97 C ATOM 0 H ALA A 22 71.371 6.113 -10.322 1.00 0.78 H new ATOM 0 HA ALA A 22 69.318 7.977 -11.018 1.00 0.87 H new ATOM 0 HB1 ALA A 22 69.047 6.347 -12.891 1.00 0.97 H new ATOM 0 HB2 ALA A 22 70.775 6.571 -12.529 1.00 0.97 H new ATOM 0 HB3 ALA A 22 69.927 5.116 -11.954 1.00 0.97 H new ATOM 357 N ALA A 23 68.183 5.149 -9.789 1.00 0.80 N ATOM 358 CA ALA A 23 66.946 4.555 -9.207 1.00 0.81 C ATOM 359 C ALA A 23 66.544 5.315 -7.941 1.00 0.74 C ATOM 360 O ALA A 23 65.377 5.495 -7.659 1.00 0.77 O ATOM 361 CB ALA A 23 67.320 3.111 -8.871 1.00 0.89 C ATOM 0 H ALA A 23 69.006 4.547 -9.766 1.00 0.80 H new ATOM 0 HA ALA A 23 66.099 4.606 -9.892 1.00 0.81 H new ATOM 0 HB1 ALA A 23 66.459 2.604 -8.436 1.00 0.89 H new ATOM 0 HB2 ALA A 23 67.625 2.593 -9.780 1.00 0.89 H new ATOM 0 HB3 ALA A 23 68.143 3.105 -8.157 1.00 0.89 H new ATOM 367 N PHE A 24 67.501 5.767 -7.177 1.00 0.71 N ATOM 368 CA PHE A 24 67.162 6.517 -5.935 1.00 0.72 C ATOM 369 C PHE A 24 66.165 7.633 -6.258 1.00 0.71 C ATOM 370 O PHE A 24 65.181 7.820 -5.570 1.00 0.73 O ATOM 371 CB PHE A 24 68.488 7.103 -5.447 1.00 0.82 C ATOM 372 CG PHE A 24 68.228 8.069 -4.316 1.00 1.04 C ATOM 373 CD1 PHE A 24 67.181 7.829 -3.418 1.00 1.81 C ATOM 374 CD2 PHE A 24 69.034 9.205 -4.166 1.00 1.51 C ATOM 375 CE1 PHE A 24 66.940 8.724 -2.369 1.00 2.09 C ATOM 376 CE2 PHE A 24 68.793 10.099 -3.116 1.00 1.88 C ATOM 377 CZ PHE A 24 67.746 9.859 -2.219 1.00 1.85 C ATOM 0 H PHE A 24 68.498 5.650 -7.358 1.00 0.71 H new ATOM 0 HA PHE A 24 66.700 5.882 -5.179 1.00 0.72 H new ATOM 0 HB2 PHE A 24 69.149 6.304 -5.112 1.00 0.82 H new ATOM 0 HB3 PHE A 24 68.995 7.614 -6.266 1.00 0.82 H new ATOM 0 HD1 PHE A 24 66.559 6.954 -3.535 1.00 1.81 H new ATOM 0 HD2 PHE A 24 69.841 9.391 -4.860 1.00 1.51 H new ATOM 0 HE1 PHE A 24 66.133 8.539 -1.676 1.00 2.09 H new ATOM 0 HE2 PHE A 24 69.415 10.974 -2.998 1.00 1.88 H new ATOM 0 HZ PHE A 24 67.560 10.550 -1.410 1.00 1.85 H new ATOM 387 N ASP A 25 66.412 8.375 -7.303 1.00 0.81 N ATOM 388 CA ASP A 25 65.479 9.479 -7.675 1.00 0.97 C ATOM 389 C ASP A 25 64.172 8.911 -8.238 1.00 1.04 C ATOM 390 O ASP A 25 63.215 9.629 -8.450 1.00 1.23 O ATOM 391 CB ASP A 25 66.221 10.279 -8.746 1.00 1.18 C ATOM 392 CG ASP A 25 67.115 11.324 -8.075 1.00 1.57 C ATOM 393 OD1 ASP A 25 67.684 11.014 -7.042 1.00 2.18 O ATOM 394 OD2 ASP A 25 67.216 12.418 -8.607 1.00 1.98 O ATOM 0 H ASP A 25 67.220 8.265 -7.916 1.00 0.81 H new ATOM 0 HA ASP A 25 65.209 10.094 -6.817 1.00 0.97 H new ATOM 0 HB2 ASP A 25 66.823 9.611 -9.362 1.00 1.18 H new ATOM 0 HB3 ASP A 25 65.508 10.768 -9.410 1.00 1.18 H new ATOM 399 N ILE A 26 64.123 7.630 -8.488 1.00 0.99 N ATOM 400 CA ILE A 26 62.879 7.027 -9.046 1.00 1.18 C ATOM 401 C ILE A 26 61.913 6.642 -7.920 1.00 1.09 C ATOM 402 O ILE A 26 60.714 6.601 -8.110 1.00 1.23 O ATOM 403 CB ILE A 26 63.345 5.788 -9.802 1.00 1.38 C ATOM 404 CG1 ILE A 26 64.159 6.230 -11.022 1.00 1.55 C ATOM 405 CG2 ILE A 26 62.124 4.984 -10.252 1.00 1.60 C ATOM 406 CD1 ILE A 26 64.270 5.075 -12.016 1.00 1.61 C ATOM 0 H ILE A 26 64.890 6.976 -8.330 1.00 0.99 H new ATOM 0 HA ILE A 26 62.342 7.722 -9.692 1.00 1.18 H new ATOM 0 HB ILE A 26 63.965 5.164 -9.158 1.00 1.38 H new ATOM 0 HG12 ILE A 26 63.682 7.087 -11.498 1.00 1.55 H new ATOM 0 HG13 ILE A 26 65.153 6.551 -10.711 1.00 1.55 H new ATOM 0 HG21 ILE A 26 62.452 4.097 -10.793 1.00 1.60 H new ATOM 0 HG22 ILE A 26 61.545 4.683 -9.379 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.504 5.599 -10.905 1.00 1.60 H new ATOM 0 HD11 ILE A 26 64.850 5.395 -12.882 1.00 1.61 H new ATOM 0 HD12 ILE A 26 64.767 4.230 -11.538 1.00 1.61 H new ATOM 0 HD13 ILE A 26 63.273 4.775 -12.338 1.00 1.61 H new ATOM 418 N PHE A 27 62.421 6.361 -6.751 1.00 0.94 N ATOM 419 CA PHE A 27 61.521 5.982 -5.625 1.00 0.95 C ATOM 420 C PHE A 27 61.071 7.234 -4.867 1.00 0.79 C ATOM 421 O PHE A 27 59.999 7.274 -4.295 1.00 0.87 O ATOM 422 CB PHE A 27 62.369 5.081 -4.725 1.00 1.05 C ATOM 423 CG PHE A 27 63.033 4.010 -5.560 1.00 1.28 C ATOM 424 CD1 PHE A 27 62.255 3.146 -6.341 1.00 1.97 C ATOM 425 CD2 PHE A 27 64.426 3.877 -5.546 1.00 1.67 C ATOM 426 CE1 PHE A 27 62.872 2.150 -7.109 1.00 2.24 C ATOM 427 CE2 PHE A 27 65.042 2.882 -6.314 1.00 1.91 C ATOM 428 CZ PHE A 27 64.266 2.018 -7.096 1.00 1.91 C ATOM 0 H PHE A 27 63.416 6.377 -6.527 1.00 0.94 H new ATOM 0 HA PHE A 27 60.618 5.477 -5.968 1.00 0.95 H new ATOM 0 HB2 PHE A 27 63.124 5.673 -4.208 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.743 4.623 -3.959 1.00 1.05 H new ATOM 0 HD1 PHE A 27 61.180 3.248 -6.351 1.00 1.97 H new ATOM 0 HD2 PHE A 27 65.026 4.542 -4.943 1.00 1.67 H new ATOM 0 HE1 PHE A 27 62.272 1.484 -7.711 1.00 2.24 H new ATOM 0 HE2 PHE A 27 66.117 2.781 -6.303 1.00 1.91 H new ATOM 0 HZ PHE A 27 64.742 1.251 -7.688 1.00 1.91 H new ATOM 438 N VAL A 28 61.882 8.258 -4.856 1.00 0.76 N ATOM 439 CA VAL A 28 61.502 9.505 -4.135 1.00 0.78 C ATOM 440 C VAL A 28 60.542 10.341 -4.986 1.00 0.97 C ATOM 441 O VAL A 28 60.204 11.455 -4.641 1.00 1.39 O ATOM 442 CB VAL A 28 62.821 10.248 -3.926 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.815 9.333 -3.210 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.396 10.662 -5.282 1.00 1.34 C ATOM 0 H VAL A 28 62.792 8.284 -5.316 1.00 0.76 H new ATOM 0 HA VAL A 28 60.990 9.302 -3.194 1.00 0.78 H new ATOM 0 HB VAL A 28 62.643 11.137 -3.320 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.756 9.863 -3.061 1.00 1.33 H new ATOM 0 HG12 VAL A 28 63.407 9.039 -2.243 1.00 1.33 H new ATOM 0 HG13 VAL A 28 63.992 8.444 -3.815 1.00 1.33 H new ATOM 0 HG21 VAL A 28 64.337 11.192 -5.132 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.573 9.774 -5.889 1.00 1.34 H new ATOM 0 HG23 VAL A 28 62.689 11.316 -5.793 1.00 1.34 H new ATOM 454 N LEU A 29 60.100 9.813 -6.096 1.00 1.11 N ATOM 455 CA LEU A 29 59.163 10.585 -6.962 1.00 1.39 C ATOM 456 C LEU A 29 57.998 11.125 -6.130 1.00 1.56 C ATOM 457 O LEU A 29 56.993 10.467 -5.949 1.00 1.98 O ATOM 458 CB LEU A 29 58.661 9.582 -8.003 1.00 1.45 C ATOM 459 CG LEU A 29 59.215 9.957 -9.378 1.00 1.71 C ATOM 460 CD1 LEU A 29 60.392 9.043 -9.722 1.00 2.28 C ATOM 461 CD2 LEU A 29 58.117 9.793 -10.432 1.00 2.41 C ATOM 0 H LEU A 29 60.346 8.885 -6.439 1.00 1.11 H new ATOM 0 HA LEU A 29 59.646 11.444 -7.427 1.00 1.39 H new ATOM 0 HB2 LEU A 29 58.976 8.574 -7.734 1.00 1.45 H new ATOM 0 HB3 LEU A 29 57.571 9.580 -8.026 1.00 1.45 H new ATOM 0 HG LEU A 29 59.553 10.993 -9.362 1.00 1.71 H new ATOM 0 HD11 LEU A 29 60.786 9.311 -10.702 1.00 2.28 H new ATOM 0 HD12 LEU A 29 61.174 9.159 -8.972 1.00 2.28 H new ATOM 0 HD13 LEU A 29 60.055 8.006 -9.737 1.00 2.28 H new ATOM 0 HD21 LEU A 29 58.511 10.060 -11.413 1.00 2.41 H new ATOM 0 HD22 LEU A 29 57.779 8.757 -10.447 1.00 2.41 H new ATOM 0 HD23 LEU A 29 57.278 10.445 -10.188 1.00 2.41 H new ATOM 473 N GLY A 30 58.127 12.320 -5.620 1.00 1.92 N ATOM 474 CA GLY A 30 57.028 12.902 -4.799 1.00 2.16 C ATOM 475 C GLY A 30 57.523 13.128 -3.371 1.00 1.95 C ATOM 476 O GLY A 30 56.924 13.857 -2.604 1.00 2.01 O ATOM 0 H GLY A 30 58.945 12.918 -5.737 1.00 1.92 H new ATOM 0 HA2 GLY A 30 56.695 13.845 -5.233 1.00 2.16 H new ATOM 0 HA3 GLY A 30 56.168 12.232 -4.795 1.00 2.16 H new ATOM 480 N ALA A 31 58.613 12.510 -3.004 1.00 1.94 N ATOM 481 CA ALA A 31 59.144 12.691 -1.623 1.00 1.87 C ATOM 482 C ALA A 31 59.117 14.171 -1.234 1.00 2.03 C ATOM 483 O ALA A 31 59.017 15.042 -2.075 1.00 2.28 O ATOM 484 CB ALA A 31 60.583 12.181 -1.682 1.00 1.50 C ATOM 0 H ALA A 31 59.158 11.888 -3.601 1.00 1.94 H new ATOM 0 HA ALA A 31 58.551 12.157 -0.881 1.00 1.87 H new ATOM 0 HB1 ALA A 31 61.045 12.281 -0.700 1.00 1.50 H new ATOM 0 HB2 ALA A 31 60.585 11.132 -1.979 1.00 1.50 H new ATOM 0 HB3 ALA A 31 61.147 12.766 -2.409 1.00 1.50 H new ATOM 490 N GLU A 32 59.206 14.463 0.036 1.00 2.22 N ATOM 491 CA GLU A 32 59.186 15.888 0.476 1.00 2.52 C ATOM 492 C GLU A 32 60.615 16.411 0.644 1.00 2.19 C ATOM 493 O GLU A 32 60.849 17.601 0.699 1.00 2.44 O ATOM 494 CB GLU A 32 58.455 15.879 1.819 1.00 3.02 C ATOM 495 CG GLU A 32 57.040 15.332 1.627 1.00 3.65 C ATOM 496 CD GLU A 32 56.024 16.446 1.877 1.00 4.03 C ATOM 497 OE1 GLU A 32 56.384 17.413 2.527 1.00 4.40 O ATOM 498 OE2 GLU A 32 54.903 16.315 1.415 1.00 4.34 O ATOM 0 H GLU A 32 59.292 13.778 0.787 1.00 2.22 H new ATOM 0 HA GLU A 32 58.695 16.537 -0.250 1.00 2.52 H new ATOM 0 HB2 GLU A 32 58.999 15.265 2.537 1.00 3.02 H new ATOM 0 HB3 GLU A 32 58.414 16.888 2.229 1.00 3.02 H new ATOM 0 HG2 GLU A 32 56.924 14.940 0.617 1.00 3.65 H new ATOM 0 HG3 GLU A 32 56.863 14.503 2.313 1.00 3.65 H new ATOM 505 N ASP A 33 61.574 15.528 0.722 1.00 1.88 N ATOM 506 CA ASP A 33 62.988 15.975 0.883 1.00 1.82 C ATOM 507 C ASP A 33 63.904 15.169 -0.041 1.00 1.49 C ATOM 508 O ASP A 33 65.113 15.243 0.050 1.00 1.70 O ATOM 509 CB ASP A 33 63.328 15.697 2.347 1.00 2.02 C ATOM 510 CG ASP A 33 63.118 14.212 2.647 1.00 2.43 C ATOM 511 OD1 ASP A 33 62.857 13.470 1.713 1.00 2.79 O ATOM 512 OD2 ASP A 33 63.224 13.840 3.804 1.00 2.98 O ATOM 0 H ASP A 33 61.440 14.518 0.681 1.00 1.88 H new ATOM 0 HA ASP A 33 63.120 17.026 0.626 1.00 1.82 H new ATOM 0 HB2 ASP A 33 64.361 15.977 2.551 1.00 2.02 H new ATOM 0 HB3 ASP A 33 62.699 16.303 2.999 1.00 2.02 H new ATOM 517 N GLY A 34 63.338 14.399 -0.928 1.00 1.25 N ATOM 518 CA GLY A 34 64.174 13.588 -1.856 1.00 1.06 C ATOM 519 C GLY A 34 64.579 12.285 -1.168 1.00 0.97 C ATOM 520 O GLY A 34 65.669 11.782 -1.356 1.00 1.19 O ATOM 0 H GLY A 34 62.331 14.296 -1.050 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.619 13.373 -2.769 1.00 1.06 H new ATOM 0 HA3 GLY A 34 65.062 14.149 -2.148 1.00 1.06 H new ATOM 524 N CYS A 35 63.706 11.733 -0.374 1.00 0.83 N ATOM 525 CA CYS A 35 64.031 10.458 0.326 1.00 0.79 C ATOM 526 C CYS A 35 63.146 9.330 -0.206 1.00 0.72 C ATOM 527 O CYS A 35 62.194 9.564 -0.923 1.00 0.75 O ATOM 528 CB CYS A 35 63.732 10.728 1.802 1.00 0.83 C ATOM 529 SG CYS A 35 65.139 11.576 2.560 1.00 1.87 S ATOM 0 H CYS A 35 62.779 12.110 -0.178 1.00 0.83 H new ATOM 0 HA CYS A 35 65.066 10.151 0.173 1.00 0.79 H new ATOM 0 HB2 CYS A 35 62.833 11.338 1.896 1.00 0.83 H new ATOM 0 HB3 CYS A 35 63.537 9.790 2.322 1.00 0.83 H new ATOM 0 HG CYS A 35 64.883 11.807 3.813 1.00 1.87 H new ATOM 535 N ILE A 36 63.449 8.109 0.134 1.00 0.68 N ATOM 536 CA ILE A 36 62.616 6.973 -0.359 1.00 0.69 C ATOM 537 C ILE A 36 61.752 6.426 0.781 1.00 0.78 C ATOM 538 O ILE A 36 62.045 5.396 1.356 1.00 0.91 O ATOM 539 CB ILE A 36 63.605 5.902 -0.843 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.874 6.558 -1.401 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.951 5.072 -1.948 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.868 5.472 -1.817 1.00 0.76 C ATOM 0 H ILE A 36 64.234 7.847 0.730 1.00 0.68 H new ATOM 0 HA ILE A 36 61.944 7.282 -1.160 1.00 0.69 H new ATOM 0 HB ILE A 36 63.872 5.265 0.001 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.626 7.186 -2.257 1.00 0.65 H new ATOM 0 HG13 ILE A 36 65.322 7.207 -0.649 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.650 4.311 -2.294 1.00 0.65 H new ATOM 0 HG22 ILE A 36 62.054 4.590 -1.559 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.682 5.722 -2.780 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.770 5.937 -2.214 1.00 0.76 H new ATOM 0 HD12 ILE A 36 66.125 4.863 -0.951 1.00 0.76 H new ATOM 0 HD13 ILE A 36 65.418 4.841 -2.584 1.00 0.76 H new ATOM 554 N SER A 37 60.692 7.112 1.113 1.00 0.79 N ATOM 555 CA SER A 37 59.808 6.638 2.219 1.00 0.91 C ATOM 556 C SER A 37 59.432 5.169 2.011 1.00 0.85 C ATOM 557 O SER A 37 59.426 4.670 0.903 1.00 0.92 O ATOM 558 CB SER A 37 58.565 7.526 2.138 1.00 1.09 C ATOM 559 OG SER A 37 57.691 7.207 3.212 1.00 1.94 O ATOM 0 H SER A 37 60.399 7.981 0.666 1.00 0.79 H new ATOM 0 HA SER A 37 60.296 6.703 3.192 1.00 0.91 H new ATOM 0 HB2 SER A 37 58.851 8.577 2.186 1.00 1.09 H new ATOM 0 HB3 SER A 37 58.058 7.377 1.185 1.00 1.09 H new ATOM 0 HG SER A 37 56.894 7.775 3.165 1.00 1.94 H new ATOM 565 N THR A 38 59.116 4.474 3.070 1.00 0.88 N ATOM 566 CA THR A 38 58.738 3.037 2.934 1.00 1.02 C ATOM 567 C THR A 38 57.584 2.889 1.938 1.00 1.13 C ATOM 568 O THR A 38 57.405 1.852 1.329 1.00 1.48 O ATOM 569 CB THR A 38 58.302 2.606 4.336 1.00 1.12 C ATOM 570 OG1 THR A 38 58.247 1.187 4.398 1.00 1.47 O ATOM 571 CG2 THR A 38 56.923 3.186 4.645 1.00 1.25 C ATOM 0 H THR A 38 59.103 4.838 4.023 1.00 0.88 H new ATOM 0 HA THR A 38 59.559 2.425 2.561 1.00 1.02 H new ATOM 0 HB THR A 38 59.020 2.974 5.069 1.00 1.12 H new ATOM 0 HG1 THR A 38 57.969 0.909 5.296 1.00 1.47 H new ATOM 0 HG21 THR A 38 56.614 2.878 5.644 1.00 1.25 H new ATOM 0 HG22 THR A 38 56.967 4.274 4.598 1.00 1.25 H new ATOM 0 HG23 THR A 38 56.202 2.820 3.914 1.00 1.25 H new ATOM 579 N LYS A 39 56.799 3.918 1.769 1.00 1.09 N ATOM 580 CA LYS A 39 55.658 3.835 0.814 1.00 1.33 C ATOM 581 C LYS A 39 56.154 3.385 -0.562 1.00 1.20 C ATOM 582 O LYS A 39 55.504 2.625 -1.251 1.00 1.45 O ATOM 583 CB LYS A 39 55.095 5.255 0.744 1.00 1.57 C ATOM 584 CG LYS A 39 53.710 5.291 1.395 1.00 2.27 C ATOM 585 CD LYS A 39 53.778 6.086 2.700 1.00 2.86 C ATOM 586 CE LYS A 39 52.438 5.980 3.433 1.00 3.52 C ATOM 587 NZ LYS A 39 51.913 7.372 3.481 1.00 4.37 N ATOM 0 H LYS A 39 56.898 4.812 2.251 1.00 1.09 H new ATOM 0 HA LYS A 39 54.905 3.114 1.132 1.00 1.33 H new ATOM 0 HB2 LYS A 39 55.765 5.948 1.253 1.00 1.57 H new ATOM 0 HB3 LYS A 39 55.028 5.580 -0.294 1.00 1.57 H new ATOM 0 HG2 LYS A 39 52.990 5.747 0.716 1.00 2.27 H new ATOM 0 HG3 LYS A 39 53.363 4.277 1.593 1.00 2.27 H new ATOM 0 HD2 LYS A 39 54.581 5.703 3.330 1.00 2.86 H new ATOM 0 HD3 LYS A 39 54.008 7.131 2.490 1.00 2.86 H new ATOM 0 HE2 LYS A 39 51.751 5.317 2.906 1.00 3.52 H new ATOM 0 HE3 LYS A 39 52.568 5.573 4.436 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 50.995 7.380 3.970 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 52.584 7.979 3.994 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 51.793 7.731 2.512 1.00 4.37 H new ATOM 601 N GLU A 40 57.305 3.850 -0.966 1.00 0.96 N ATOM 602 CA GLU A 40 57.848 3.449 -2.296 1.00 0.95 C ATOM 603 C GLU A 40 59.010 2.469 -2.115 1.00 0.84 C ATOM 604 O GLU A 40 60.053 2.610 -2.721 1.00 0.95 O ATOM 605 CB GLU A 40 58.339 4.752 -2.931 1.00 1.08 C ATOM 606 CG GLU A 40 57.276 5.284 -3.895 1.00 1.33 C ATOM 607 CD GLU A 40 56.899 6.714 -3.501 1.00 1.85 C ATOM 608 OE1 GLU A 40 57.609 7.292 -2.694 1.00 1.99 O ATOM 609 OE2 GLU A 40 55.907 7.206 -4.013 1.00 2.70 O ATOM 0 H GLU A 40 57.893 4.490 -0.433 1.00 0.96 H new ATOM 0 HA GLU A 40 57.103 2.949 -2.915 1.00 0.95 H new ATOM 0 HB2 GLU A 40 58.545 5.491 -2.157 1.00 1.08 H new ATOM 0 HB3 GLU A 40 59.274 4.579 -3.464 1.00 1.08 H new ATOM 0 HG2 GLU A 40 57.655 5.265 -4.917 1.00 1.33 H new ATOM 0 HG3 GLU A 40 56.394 4.644 -3.870 1.00 1.33 H new ATOM 616 N LEU A 41 58.840 1.480 -1.281 1.00 0.81 N ATOM 617 CA LEU A 41 59.938 0.496 -1.058 1.00 0.75 C ATOM 618 C LEU A 41 59.476 -0.915 -1.434 1.00 0.77 C ATOM 619 O LEU A 41 60.262 -1.747 -1.842 1.00 0.77 O ATOM 620 CB LEU A 41 60.247 0.584 0.440 1.00 0.82 C ATOM 621 CG LEU A 41 61.375 -0.387 0.806 1.00 0.89 C ATOM 622 CD1 LEU A 41 60.811 -1.804 0.926 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.458 -0.361 -0.277 1.00 1.20 C ATOM 0 H LEU A 41 57.989 1.310 -0.745 1.00 0.81 H new ATOM 0 HA LEU A 41 60.815 0.710 -1.669 1.00 0.75 H new ATOM 0 HB2 LEU A 41 60.535 1.602 0.700 1.00 0.82 H new ATOM 0 HB3 LEU A 41 59.353 0.349 1.018 1.00 0.82 H new ATOM 0 HG LEU A 41 61.811 -0.084 1.758 1.00 0.89 H new ATOM 0 HD11 LEU A 41 61.613 -2.494 1.186 1.00 1.10 H new ATOM 0 HD12 LEU A 41 60.047 -1.827 1.703 1.00 1.10 H new ATOM 0 HD13 LEU A 41 60.370 -2.102 -0.025 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.256 -1.053 -0.010 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.025 -0.658 -1.232 1.00 1.20 H new ATOM 0 HD23 LEU A 41 62.865 0.647 -0.361 1.00 1.20 H new ATOM 635 N GLY A 42 58.207 -1.192 -1.303 1.00 0.88 N ATOM 636 CA GLY A 42 57.703 -2.549 -1.658 1.00 1.02 C ATOM 637 C GLY A 42 57.618 -2.678 -3.179 1.00 0.99 C ATOM 638 O GLY A 42 58.296 -3.487 -3.782 1.00 1.11 O ATOM 0 H GLY A 42 57.499 -0.539 -0.966 1.00 0.88 H new ATOM 0 HA2 GLY A 42 58.367 -3.313 -1.254 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.722 -2.712 -1.213 1.00 1.02 H new ATOM 642 N LYS A 43 56.795 -1.882 -3.807 1.00 0.91 N ATOM 643 CA LYS A 43 56.675 -1.958 -5.291 1.00 1.00 C ATOM 644 C LYS A 43 58.049 -1.762 -5.936 1.00 0.84 C ATOM 645 O LYS A 43 58.263 -2.098 -7.084 1.00 0.89 O ATOM 646 CB LYS A 43 55.737 -0.810 -5.668 1.00 1.12 C ATOM 647 CG LYS A 43 56.240 0.489 -5.037 1.00 1.32 C ATOM 648 CD LYS A 43 55.999 1.653 -6.000 1.00 1.85 C ATOM 649 CE LYS A 43 55.468 2.857 -5.219 1.00 2.24 C ATOM 650 NZ LYS A 43 54.040 2.979 -5.623 1.00 2.80 N ATOM 0 H LYS A 43 56.202 -1.184 -3.358 1.00 0.91 H new ATOM 0 HA LYS A 43 56.296 -2.922 -5.631 1.00 1.00 H new ATOM 0 HB2 LYS A 43 55.690 -0.706 -6.752 1.00 1.12 H new ATOM 0 HB3 LYS A 43 54.725 -1.025 -5.325 1.00 1.12 H new ATOM 0 HG2 LYS A 43 55.724 0.671 -4.094 1.00 1.32 H new ATOM 0 HG3 LYS A 43 57.303 0.407 -4.808 1.00 1.32 H new ATOM 0 HD2 LYS A 43 56.926 1.916 -6.509 1.00 1.85 H new ATOM 0 HD3 LYS A 43 55.284 1.361 -6.770 1.00 1.85 H new ATOM 0 HE2 LYS A 43 55.562 2.703 -4.144 1.00 2.24 H new ATOM 0 HE3 LYS A 43 56.025 3.762 -5.461 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 53.607 3.784 -5.128 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 53.982 3.132 -6.650 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 53.533 2.106 -5.374 1.00 2.80 H new ATOM 664 N VAL A 44 58.982 -1.221 -5.201 1.00 0.75 N ATOM 665 CA VAL A 44 60.345 -1.001 -5.762 1.00 0.68 C ATOM 666 C VAL A 44 61.165 -2.291 -5.675 1.00 0.68 C ATOM 667 O VAL A 44 61.610 -2.825 -6.671 1.00 0.76 O ATOM 668 CB VAL A 44 60.960 0.085 -4.879 1.00 0.72 C ATOM 669 CG1 VAL A 44 62.462 0.182 -5.154 1.00 1.10 C ATOM 670 CG2 VAL A 44 60.295 1.428 -5.192 1.00 1.70 C ATOM 0 H VAL A 44 58.859 -0.921 -4.234 1.00 0.75 H new ATOM 0 HA VAL A 44 60.321 -0.710 -6.812 1.00 0.68 H new ATOM 0 HB VAL A 44 60.802 -0.166 -3.830 1.00 0.72 H new ATOM 0 HG11 VAL A 44 62.898 0.957 -4.523 1.00 1.10 H new ATOM 0 HG12 VAL A 44 62.935 -0.775 -4.933 1.00 1.10 H new ATOM 0 HG13 VAL A 44 62.625 0.433 -6.202 1.00 1.10 H new ATOM 0 HG21 VAL A 44 60.731 2.205 -4.564 1.00 1.70 H new ATOM 0 HG22 VAL A 44 60.454 1.677 -6.241 1.00 1.70 H new ATOM 0 HG23 VAL A 44 59.225 1.359 -4.994 1.00 1.70 H new ATOM 680 N MET A 45 61.364 -2.795 -4.489 1.00 0.79 N ATOM 681 CA MET A 45 62.152 -4.051 -4.334 1.00 0.99 C ATOM 682 C MET A 45 61.606 -5.133 -5.267 1.00 1.03 C ATOM 683 O MET A 45 62.302 -6.058 -5.637 1.00 1.16 O ATOM 684 CB MET A 45 61.966 -4.456 -2.872 1.00 1.26 C ATOM 685 CG MET A 45 62.877 -3.601 -1.990 1.00 1.54 C ATOM 686 SD MET A 45 64.211 -4.628 -1.324 1.00 2.11 S ATOM 687 CE MET A 45 65.554 -3.440 -1.571 1.00 1.74 C ATOM 0 H MET A 45 61.015 -2.392 -3.620 1.00 0.79 H new ATOM 0 HA MET A 45 63.203 -3.915 -4.587 1.00 0.99 H new ATOM 0 HB2 MET A 45 60.925 -4.324 -2.576 1.00 1.26 H new ATOM 0 HB3 MET A 45 62.202 -5.512 -2.742 1.00 1.26 H new ATOM 0 HG2 MET A 45 63.293 -2.777 -2.570 1.00 1.54 H new ATOM 0 HG3 MET A 45 62.302 -3.160 -1.176 1.00 1.54 H new ATOM 0 HE1 MET A 45 66.386 -3.690 -0.913 1.00 1.74 H new ATOM 0 HE2 MET A 45 65.887 -3.478 -2.608 1.00 1.74 H new ATOM 0 HE3 MET A 45 65.198 -2.436 -1.341 1.00 1.74 H new ATOM 697 N ARG A 46 60.364 -5.025 -5.653 1.00 1.05 N ATOM 698 CA ARG A 46 59.777 -6.048 -6.563 1.00 1.22 C ATOM 699 C ARG A 46 60.309 -5.855 -7.985 1.00 1.26 C ATOM 700 O ARG A 46 60.702 -6.798 -8.642 1.00 1.51 O ATOM 701 CB ARG A 46 58.268 -5.805 -6.514 1.00 1.28 C ATOM 702 CG ARG A 46 57.587 -6.992 -5.830 1.00 1.46 C ATOM 703 CD ARG A 46 56.150 -6.615 -5.467 1.00 1.98 C ATOM 704 NE ARG A 46 55.332 -7.043 -6.637 1.00 2.34 N ATOM 705 CZ ARG A 46 54.042 -6.849 -6.636 1.00 2.82 C ATOM 706 NH1 ARG A 46 53.561 -5.664 -6.901 1.00 3.34 N ATOM 707 NH2 ARG A 46 53.234 -7.838 -6.369 1.00 3.26 N ATOM 0 H ARG A 46 59.731 -4.274 -5.378 1.00 1.05 H new ATOM 0 HA ARG A 46 60.033 -7.064 -6.264 1.00 1.22 H new ATOM 0 HB2 ARG A 46 58.054 -4.885 -5.970 1.00 1.28 H new ATOM 0 HB3 ARG A 46 57.876 -5.678 -7.523 1.00 1.28 H new ATOM 0 HG2 ARG A 46 57.591 -7.858 -6.492 1.00 1.46 H new ATOM 0 HG3 ARG A 46 58.138 -7.274 -4.933 1.00 1.46 H new ATOM 0 HD2 ARG A 46 55.828 -7.118 -4.555 1.00 1.98 H new ATOM 0 HD3 ARG A 46 56.056 -5.544 -5.290 1.00 1.98 H new ATOM 0 HE ARG A 46 55.781 -7.487 -7.438 1.00 2.34 H new ATOM 0 HH11 ARG A 46 54.194 -4.891 -7.108 1.00 3.34 H new ATOM 0 HH12 ARG A 46 52.553 -5.511 -6.901 1.00 3.34 H new ATOM 0 HH21 ARG A 46 53.611 -8.763 -6.161 1.00 3.26 H new ATOM 0 HH22 ARG A 46 52.225 -7.686 -6.368 1.00 3.26 H new ATOM 721 N MET A 47 60.332 -4.642 -8.464 1.00 1.11 N ATOM 722 CA MET A 47 60.848 -4.400 -9.842 1.00 1.26 C ATOM 723 C MET A 47 62.375 -4.292 -9.814 1.00 1.19 C ATOM 724 O MET A 47 63.051 -4.621 -10.769 1.00 1.31 O ATOM 725 CB MET A 47 60.211 -3.078 -10.285 1.00 1.28 C ATOM 726 CG MET A 47 60.961 -1.900 -9.659 1.00 1.46 C ATOM 727 SD MET A 47 62.327 -1.415 -10.744 1.00 1.99 S ATOM 728 CE MET A 47 63.056 -0.176 -9.647 1.00 2.19 C ATOM 0 H MET A 47 60.017 -3.811 -7.964 1.00 1.11 H new ATOM 0 HA MET A 47 60.600 -5.210 -10.528 1.00 1.26 H new ATOM 0 HB2 MET A 47 60.236 -2.999 -11.372 1.00 1.28 H new ATOM 0 HB3 MET A 47 59.163 -3.052 -9.987 1.00 1.28 H new ATOM 0 HG2 MET A 47 60.283 -1.060 -9.511 1.00 1.46 H new ATOM 0 HG3 MET A 47 61.343 -2.178 -8.677 1.00 1.46 H new ATOM 0 HE1 MET A 47 64.136 -0.150 -9.794 1.00 2.19 H new ATOM 0 HE2 MET A 47 62.635 0.804 -9.874 1.00 2.19 H new ATOM 0 HE3 MET A 47 62.837 -0.434 -8.611 1.00 2.19 H new ATOM 738 N LEU A 48 62.923 -3.836 -8.719 1.00 1.09 N ATOM 739 CA LEU A 48 64.405 -3.709 -8.622 1.00 1.18 C ATOM 740 C LEU A 48 65.066 -5.087 -8.721 1.00 1.51 C ATOM 741 O LEU A 48 66.169 -5.221 -9.211 1.00 1.89 O ATOM 742 CB LEU A 48 64.657 -3.087 -7.249 1.00 1.18 C ATOM 743 CG LEU A 48 65.466 -1.801 -7.413 1.00 1.35 C ATOM 744 CD1 LEU A 48 65.935 -1.315 -6.042 1.00 2.05 C ATOM 745 CD2 LEU A 48 66.682 -2.078 -8.300 1.00 1.70 C ATOM 0 H LEU A 48 62.408 -3.546 -7.888 1.00 1.09 H new ATOM 0 HA LEU A 48 64.822 -3.104 -9.427 1.00 1.18 H new ATOM 0 HB2 LEU A 48 63.709 -2.872 -6.756 1.00 1.18 H new ATOM 0 HB3 LEU A 48 65.196 -3.789 -6.613 1.00 1.18 H new ATOM 0 HG LEU A 48 64.844 -1.035 -7.875 1.00 1.35 H new ATOM 0 HD11 LEU A 48 66.512 -0.398 -6.159 1.00 2.05 H new ATOM 0 HD12 LEU A 48 65.069 -1.121 -5.409 1.00 2.05 H new ATOM 0 HD13 LEU A 48 66.559 -2.079 -5.579 1.00 2.05 H new ATOM 0 HD21 LEU A 48 67.262 -1.163 -8.419 1.00 1.70 H new ATOM 0 HD22 LEU A 48 67.304 -2.843 -7.836 1.00 1.70 H new ATOM 0 HD23 LEU A 48 66.348 -2.426 -9.278 1.00 1.70 H new ATOM 757 N GLY A 49 64.400 -6.113 -8.264 1.00 1.56 N ATOM 758 CA GLY A 49 64.996 -7.480 -8.340 1.00 1.97 C ATOM 759 C GLY A 49 64.893 -8.174 -6.979 1.00 1.69 C ATOM 760 O GLY A 49 65.370 -9.276 -6.798 1.00 1.87 O ATOM 0 H GLY A 49 63.472 -6.065 -7.843 1.00 1.56 H new ATOM 0 HA2 GLY A 49 64.479 -8.069 -9.098 1.00 1.97 H new ATOM 0 HA3 GLY A 49 66.040 -7.414 -8.645 1.00 1.97 H new ATOM 764 N GLN A 50 64.272 -7.543 -6.019 1.00 1.38 N ATOM 765 CA GLN A 50 64.143 -8.178 -4.674 1.00 1.26 C ATOM 766 C GLN A 50 62.705 -8.658 -4.454 1.00 1.19 C ATOM 767 O GLN A 50 61.838 -8.445 -5.279 1.00 1.25 O ATOM 768 CB GLN A 50 64.505 -7.075 -3.680 1.00 1.39 C ATOM 769 CG GLN A 50 65.919 -6.567 -3.973 1.00 1.69 C ATOM 770 CD GLN A 50 66.767 -6.647 -2.702 1.00 2.12 C ATOM 771 OE1 GLN A 50 66.281 -7.031 -1.656 1.00 2.58 O ATOM 772 NE2 GLN A 50 68.024 -6.298 -2.748 1.00 2.76 N ATOM 0 H GLN A 50 63.850 -6.619 -6.106 1.00 1.38 H new ATOM 0 HA GLN A 50 64.787 -9.050 -4.562 1.00 1.26 H new ATOM 0 HB2 GLN A 50 63.790 -6.255 -3.754 1.00 1.39 H new ATOM 0 HB3 GLN A 50 64.448 -7.457 -2.661 1.00 1.39 H new ATOM 0 HG2 GLN A 50 66.374 -7.163 -4.764 1.00 1.69 H new ATOM 0 HG3 GLN A 50 65.880 -5.539 -4.332 1.00 1.69 H new ATOM 0 HE21 GLN A 50 68.432 -5.976 -3.626 1.00 2.76 H new ATOM 0 HE22 GLN A 50 68.598 -6.348 -1.906 1.00 2.76 H new ATOM 781 N ASN A 51 62.444 -9.310 -3.353 1.00 1.22 N ATOM 782 CA ASN A 51 61.061 -9.805 -3.090 1.00 1.29 C ATOM 783 C ASN A 51 60.747 -9.747 -1.592 1.00 1.25 C ATOM 784 O ASN A 51 60.476 -10.757 -0.975 1.00 1.41 O ATOM 785 CB ASN A 51 61.061 -11.254 -3.579 1.00 1.54 C ATOM 786 CG ASN A 51 59.676 -11.614 -4.118 1.00 1.88 C ATOM 787 OD1 ASN A 51 59.056 -10.825 -4.804 1.00 2.25 O ATOM 788 ND2 ASN A 51 59.162 -12.780 -3.837 1.00 2.57 N ATOM 0 H ASN A 51 63.127 -9.521 -2.625 1.00 1.22 H new ATOM 0 HA ASN A 51 60.307 -9.201 -3.594 1.00 1.29 H new ATOM 0 HB2 ASN A 51 61.811 -11.385 -4.359 1.00 1.54 H new ATOM 0 HB3 ASN A 51 61.330 -11.924 -2.762 1.00 1.54 H new ATOM 0 HD21 ASN A 51 58.239 -13.030 -4.193 1.00 2.57 H new ATOM 0 HD22 ASN A 51 59.683 -13.442 -3.261 1.00 2.57 H new ATOM 795 N PRO A 52 60.795 -8.558 -1.060 1.00 1.15 N ATOM 796 CA PRO A 52 60.511 -8.357 0.382 1.00 1.20 C ATOM 797 C PRO A 52 59.013 -8.508 0.659 1.00 1.33 C ATOM 798 O PRO A 52 58.206 -8.556 -0.249 1.00 1.45 O ATOM 799 CB PRO A 52 60.972 -6.924 0.640 1.00 1.19 C ATOM 800 CG PRO A 52 60.889 -6.245 -0.692 1.00 1.20 C ATOM 801 CD PRO A 52 61.112 -7.300 -1.744 1.00 1.14 C ATOM 0 HA PRO A 52 61.011 -9.083 1.023 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.336 -6.431 1.375 1.00 1.19 H new ATOM 0 HB3 PRO A 52 61.989 -6.901 1.032 1.00 1.19 H new ATOM 0 HG2 PRO A 52 59.916 -5.771 -0.822 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.640 -5.459 -0.770 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.468 -7.143 -2.609 1.00 1.14 H new ATOM 0 HD3 PRO A 52 62.140 -7.291 -2.106 1.00 1.14 H new ATOM 809 N THR A 53 58.633 -8.585 1.906 1.00 1.39 N ATOM 810 CA THR A 53 57.186 -8.736 2.238 1.00 1.58 C ATOM 811 C THR A 53 56.590 -7.386 2.649 1.00 1.47 C ATOM 812 O THR A 53 57.307 -6.426 2.849 1.00 1.27 O ATOM 813 CB THR A 53 57.149 -9.719 3.410 1.00 1.77 C ATOM 814 OG1 THR A 53 58.426 -9.759 4.032 1.00 1.69 O ATOM 815 CG2 THR A 53 56.785 -11.113 2.898 1.00 1.97 C ATOM 0 H THR A 53 59.261 -8.550 2.709 1.00 1.39 H new ATOM 0 HA THR A 53 56.604 -9.092 1.388 1.00 1.58 H new ATOM 0 HB THR A 53 56.401 -9.394 4.134 1.00 1.77 H new ATOM 0 HG1 THR A 53 58.586 -10.656 4.392 1.00 1.69 H new ATOM 0 HG21 THR A 53 56.759 -11.812 3.734 1.00 1.97 H new ATOM 0 HG22 THR A 53 55.805 -11.081 2.421 1.00 1.97 H new ATOM 0 HG23 THR A 53 57.531 -11.441 2.174 1.00 1.97 H new ATOM 823 N PRO A 54 55.290 -7.361 2.757 1.00 1.64 N ATOM 824 CA PRO A 54 54.578 -6.117 3.143 1.00 1.63 C ATOM 825 C PRO A 54 54.796 -5.805 4.628 1.00 1.55 C ATOM 826 O PRO A 54 55.013 -4.670 5.007 1.00 1.47 O ATOM 827 CB PRO A 54 53.113 -6.441 2.864 1.00 1.92 C ATOM 828 CG PRO A 54 53.023 -7.932 2.942 1.00 2.08 C ATOM 829 CD PRO A 54 54.366 -8.479 2.532 1.00 1.93 C ATOM 0 HA PRO A 54 54.928 -5.240 2.598 1.00 1.63 H new ATOM 0 HB2 PRO A 54 52.458 -5.968 3.596 1.00 1.92 H new ATOM 0 HB3 PRO A 54 52.809 -6.078 1.882 1.00 1.92 H new ATOM 0 HG2 PRO A 54 52.770 -8.250 3.953 1.00 2.08 H new ATOM 0 HG3 PRO A 54 52.238 -8.305 2.284 1.00 2.08 H new ATOM 0 HD2 PRO A 54 54.641 -9.350 3.127 1.00 1.93 H new ATOM 0 HD3 PRO A 54 54.367 -8.793 1.488 1.00 1.93 H new ATOM 837 N GLU A 55 54.736 -6.798 5.473 1.00 1.61 N ATOM 838 CA GLU A 55 54.937 -6.547 6.930 1.00 1.58 C ATOM 839 C GLU A 55 56.413 -6.260 7.222 1.00 1.42 C ATOM 840 O GLU A 55 56.749 -5.622 8.200 1.00 1.36 O ATOM 841 CB GLU A 55 54.496 -7.839 7.621 1.00 1.74 C ATOM 842 CG GLU A 55 52.981 -7.809 7.840 1.00 2.16 C ATOM 843 CD GLU A 55 52.636 -8.555 9.131 1.00 2.56 C ATOM 844 OE1 GLU A 55 52.644 -7.925 10.175 1.00 2.83 O ATOM 845 OE2 GLU A 55 52.369 -9.742 9.052 1.00 3.10 O ATOM 0 H GLU A 55 54.557 -7.770 5.219 1.00 1.61 H new ATOM 0 HA GLU A 55 54.371 -5.683 7.280 1.00 1.58 H new ATOM 0 HB2 GLU A 55 54.769 -8.701 7.012 1.00 1.74 H new ATOM 0 HB3 GLU A 55 55.010 -7.947 8.576 1.00 1.74 H new ATOM 0 HG2 GLU A 55 52.632 -6.778 7.899 1.00 2.16 H new ATOM 0 HG3 GLU A 55 52.472 -8.270 6.994 1.00 2.16 H new ATOM 852 N GLU A 56 57.295 -6.726 6.383 1.00 1.38 N ATOM 853 CA GLU A 56 58.749 -6.481 6.613 1.00 1.26 C ATOM 854 C GLU A 56 59.149 -5.112 6.058 1.00 1.14 C ATOM 855 O GLU A 56 60.085 -4.492 6.524 1.00 1.07 O ATOM 856 CB GLU A 56 59.459 -7.598 5.848 1.00 1.32 C ATOM 857 CG GLU A 56 59.706 -8.781 6.785 1.00 2.10 C ATOM 858 CD GLU A 56 58.462 -9.672 6.824 1.00 2.79 C ATOM 859 OE1 GLU A 56 57.378 -9.149 6.624 1.00 3.40 O ATOM 860 OE2 GLU A 56 58.616 -10.860 7.053 1.00 3.18 O ATOM 0 H GLU A 56 57.073 -7.267 5.547 1.00 1.38 H new ATOM 0 HA GLU A 56 59.008 -6.481 7.672 1.00 1.26 H new ATOM 0 HB2 GLU A 56 58.853 -7.914 4.999 1.00 1.32 H new ATOM 0 HB3 GLU A 56 60.405 -7.234 5.447 1.00 1.32 H new ATOM 0 HG2 GLU A 56 60.567 -9.356 6.443 1.00 2.10 H new ATOM 0 HG3 GLU A 56 59.940 -8.422 7.787 1.00 2.10 H new ATOM 867 N LEU A 57 58.449 -4.639 5.063 1.00 1.17 N ATOM 868 CA LEU A 57 58.785 -3.310 4.470 1.00 1.13 C ATOM 869 C LEU A 57 59.147 -2.306 5.567 1.00 1.06 C ATOM 870 O LEU A 57 60.232 -1.759 5.589 1.00 1.02 O ATOM 871 CB LEU A 57 57.513 -2.869 3.745 1.00 1.24 C ATOM 872 CG LEU A 57 57.855 -2.489 2.304 1.00 1.41 C ATOM 873 CD1 LEU A 57 57.102 -3.408 1.342 1.00 1.93 C ATOM 874 CD2 LEU A 57 57.444 -1.037 2.049 1.00 1.87 C ATOM 0 H LEU A 57 57.656 -5.116 4.633 1.00 1.17 H new ATOM 0 HA LEU A 57 59.643 -3.367 3.801 1.00 1.13 H new ATOM 0 HB2 LEU A 57 56.778 -3.674 3.756 1.00 1.24 H new ATOM 0 HB3 LEU A 57 57.064 -2.020 4.260 1.00 1.24 H new ATOM 0 HG LEU A 57 58.928 -2.597 2.144 1.00 1.41 H new ATOM 0 HD11 LEU A 57 57.346 -3.137 0.315 1.00 1.93 H new ATOM 0 HD12 LEU A 57 57.394 -4.442 1.524 1.00 1.93 H new ATOM 0 HD13 LEU A 57 56.029 -3.300 1.501 1.00 1.93 H new ATOM 0 HD21 LEU A 57 57.687 -0.765 1.022 1.00 1.87 H new ATOM 0 HD22 LEU A 57 56.371 -0.929 2.208 1.00 1.87 H new ATOM 0 HD23 LEU A 57 57.980 -0.381 2.735 1.00 1.87 H new ATOM 886 N GLN A 58 58.244 -2.055 6.475 1.00 1.09 N ATOM 887 CA GLN A 58 58.532 -1.081 7.567 1.00 1.08 C ATOM 888 C GLN A 58 59.394 -1.734 8.651 1.00 1.04 C ATOM 889 O GLN A 58 60.001 -1.063 9.462 1.00 1.05 O ATOM 890 CB GLN A 58 57.161 -0.705 8.130 1.00 1.15 C ATOM 891 CG GLN A 58 57.331 0.337 9.235 1.00 1.39 C ATOM 892 CD GLN A 58 58.237 1.466 8.738 1.00 1.62 C ATOM 893 OE1 GLN A 58 58.008 2.026 7.685 1.00 2.20 O ATOM 894 NE2 GLN A 58 59.264 1.825 9.458 1.00 1.88 N ATOM 0 H GLN A 58 57.318 -2.482 6.508 1.00 1.09 H new ATOM 0 HA GLN A 58 59.082 -0.211 7.208 1.00 1.08 H new ATOM 0 HB2 GLN A 58 56.527 -0.309 7.337 1.00 1.15 H new ATOM 0 HB3 GLN A 58 56.663 -1.591 8.524 1.00 1.15 H new ATOM 0 HG2 GLN A 58 56.359 0.737 9.525 1.00 1.39 H new ATOM 0 HG3 GLN A 58 57.763 -0.126 10.122 1.00 1.39 H new ATOM 0 HE21 GLN A 58 59.456 1.355 10.342 1.00 1.88 H new ATOM 0 HE22 GLN A 58 59.875 2.576 9.137 1.00 1.88 H new ATOM 903 N GLU A 59 59.450 -3.037 8.675 1.00 1.07 N ATOM 904 CA GLU A 59 60.270 -3.727 9.711 1.00 1.09 C ATOM 905 C GLU A 59 61.753 -3.685 9.333 1.00 1.07 C ATOM 906 O GLU A 59 62.619 -3.611 10.182 1.00 1.08 O ATOM 907 CB GLU A 59 59.761 -5.168 9.722 1.00 1.17 C ATOM 908 CG GLU A 59 59.798 -5.712 11.152 1.00 1.28 C ATOM 909 CD GLU A 59 58.725 -6.790 11.314 1.00 1.84 C ATOM 910 OE1 GLU A 59 57.559 -6.467 11.157 1.00 2.48 O ATOM 911 OE2 GLU A 59 59.088 -7.921 11.592 1.00 2.18 O ATOM 0 H GLU A 59 58.964 -3.653 8.023 1.00 1.07 H new ATOM 0 HA GLU A 59 60.181 -3.254 10.689 1.00 1.09 H new ATOM 0 HB2 GLU A 59 58.744 -5.208 9.332 1.00 1.17 H new ATOM 0 HB3 GLU A 59 60.377 -5.787 9.070 1.00 1.17 H new ATOM 0 HG2 GLU A 59 60.782 -6.127 11.369 1.00 1.28 H new ATOM 0 HG3 GLU A 59 59.628 -4.905 11.864 1.00 1.28 H new ATOM 918 N MET A 60 62.052 -3.734 8.063 1.00 1.08 N ATOM 919 CA MET A 60 63.480 -3.699 7.631 1.00 1.09 C ATOM 920 C MET A 60 64.026 -2.269 7.709 1.00 1.10 C ATOM 921 O MET A 60 65.121 -2.039 8.183 1.00 1.47 O ATOM 922 CB MET A 60 63.465 -4.188 6.183 1.00 1.09 C ATOM 923 CG MET A 60 64.407 -5.385 6.037 1.00 1.42 C ATOM 924 SD MET A 60 64.676 -5.729 4.280 1.00 1.89 S ATOM 925 CE MET A 60 66.485 -5.682 4.314 1.00 1.71 C ATOM 0 H MET A 60 61.371 -3.797 7.306 1.00 1.08 H new ATOM 0 HA MET A 60 64.118 -4.315 8.265 1.00 1.09 H new ATOM 0 HB2 MET A 60 62.453 -4.471 5.894 1.00 1.09 H new ATOM 0 HB3 MET A 60 63.774 -3.385 5.514 1.00 1.09 H new ATOM 0 HG2 MET A 60 65.358 -5.175 6.527 1.00 1.42 H new ATOM 0 HG3 MET A 60 63.981 -6.259 6.529 1.00 1.42 H new ATOM 0 HE1 MET A 60 66.859 -5.359 3.342 1.00 1.71 H new ATOM 0 HE2 MET A 60 66.816 -4.982 5.081 1.00 1.71 H new ATOM 0 HE3 MET A 60 66.871 -6.676 4.539 1.00 1.71 H new ATOM 935 N ILE A 61 63.273 -1.309 7.245 1.00 0.91 N ATOM 936 CA ILE A 61 63.748 0.105 7.288 1.00 0.95 C ATOM 937 C ILE A 61 63.928 0.567 8.738 1.00 0.94 C ATOM 938 O ILE A 61 64.972 1.057 9.119 1.00 1.06 O ATOM 939 CB ILE A 61 62.645 0.913 6.604 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.635 0.596 5.107 1.00 1.35 C ATOM 941 CG2 ILE A 61 62.905 2.406 6.806 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.283 0.994 4.510 1.00 1.56 C ATOM 0 H ILE A 61 62.348 -1.442 6.837 1.00 0.91 H new ATOM 0 HA ILE A 61 64.713 0.228 6.796 1.00 0.95 H new ATOM 0 HB ILE A 61 61.680 0.650 7.039 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.439 1.134 4.605 1.00 1.35 H new ATOM 0 HG13 ILE A 61 62.816 -0.467 4.948 1.00 1.35 H new ATOM 0 HG21 ILE A 61 62.118 2.982 6.318 1.00 1.55 H new ATOM 0 HG22 ILE A 61 62.913 2.633 7.872 1.00 1.55 H new ATOM 0 HG23 ILE A 61 63.870 2.669 6.372 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.276 0.768 3.444 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.488 0.436 5.005 1.00 1.56 H new ATOM 0 HD13 ILE A 61 61.121 2.062 4.656 1.00 1.56 H new ATOM 954 N ASP A 62 62.914 0.419 9.546 1.00 1.09 N ATOM 955 CA ASP A 62 63.021 0.855 10.969 1.00 1.09 C ATOM 956 C ASP A 62 64.218 0.184 11.648 1.00 1.11 C ATOM 957 O ASP A 62 64.698 0.636 12.669 1.00 1.24 O ATOM 958 CB ASP A 62 61.715 0.398 11.618 1.00 1.22 C ATOM 959 CG ASP A 62 61.327 1.374 12.730 1.00 1.40 C ATOM 960 OD1 ASP A 62 62.026 1.410 13.730 1.00 1.91 O ATOM 961 OD2 ASP A 62 60.339 2.069 12.565 1.00 1.87 O ATOM 0 H ASP A 62 62.015 0.015 9.283 1.00 1.09 H new ATOM 0 HA ASP A 62 63.172 1.931 11.058 1.00 1.09 H new ATOM 0 HB2 ASP A 62 60.923 0.349 10.871 1.00 1.22 H new ATOM 0 HB3 ASP A 62 61.831 -0.606 12.026 1.00 1.22 H new ATOM 966 N GLU A 63 64.701 -0.895 11.096 1.00 1.18 N ATOM 967 CA GLU A 63 65.861 -1.595 11.721 1.00 1.31 C ATOM 968 C GLU A 63 67.182 -1.050 11.166 1.00 1.18 C ATOM 969 O GLU A 63 68.196 -1.065 11.835 1.00 1.41 O ATOM 970 CB GLU A 63 65.687 -3.065 11.343 1.00 1.50 C ATOM 971 CG GLU A 63 65.283 -3.865 12.584 1.00 1.93 C ATOM 972 CD GLU A 63 66.032 -5.198 12.596 1.00 1.91 C ATOM 973 OE1 GLU A 63 66.853 -5.402 11.716 1.00 2.33 O ATOM 974 OE2 GLU A 63 65.772 -5.994 13.483 1.00 2.24 O ATOM 0 H GLU A 63 64.344 -1.322 10.241 1.00 1.18 H new ATOM 0 HA GLU A 63 65.892 -1.451 12.801 1.00 1.31 H new ATOM 0 HB2 GLU A 63 64.926 -3.165 10.569 1.00 1.50 H new ATOM 0 HB3 GLU A 63 66.616 -3.458 10.930 1.00 1.50 H new ATOM 0 HG2 GLU A 63 65.513 -3.298 13.486 1.00 1.93 H new ATOM 0 HG3 GLU A 63 64.207 -4.040 12.583 1.00 1.93 H new ATOM 981 N VAL A 64 67.181 -0.570 9.953 1.00 0.93 N ATOM 982 CA VAL A 64 68.443 -0.028 9.370 1.00 0.92 C ATOM 983 C VAL A 64 68.519 1.488 9.590 1.00 0.95 C ATOM 984 O VAL A 64 69.564 2.028 9.895 1.00 1.37 O ATOM 985 CB VAL A 64 68.373 -0.372 7.875 1.00 0.91 C ATOM 986 CG1 VAL A 64 67.549 0.680 7.127 1.00 1.66 C ATOM 987 CG2 VAL A 64 69.789 -0.413 7.297 1.00 1.51 C ATOM 0 H VAL A 64 66.365 -0.529 9.342 1.00 0.93 H new ATOM 0 HA VAL A 64 69.333 -0.452 9.835 1.00 0.92 H new ATOM 0 HB VAL A 64 67.896 -1.345 7.757 1.00 0.91 H new ATOM 0 HG11 VAL A 64 67.507 0.424 6.068 1.00 1.66 H new ATOM 0 HG12 VAL A 64 66.538 0.707 7.534 1.00 1.66 H new ATOM 0 HG13 VAL A 64 68.014 1.659 7.246 1.00 1.66 H new ATOM 0 HG21 VAL A 64 69.742 -0.657 6.236 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.262 0.560 7.425 1.00 1.51 H new ATOM 0 HG23 VAL A 64 70.373 -1.172 7.818 1.00 1.51 H new ATOM 997 N ASP A 65 67.419 2.174 9.442 1.00 0.96 N ATOM 998 CA ASP A 65 67.429 3.652 9.647 1.00 1.02 C ATOM 999 C ASP A 65 68.231 4.003 10.902 1.00 1.06 C ATOM 1000 O ASP A 65 67.814 3.737 12.011 1.00 1.22 O ATOM 1001 CB ASP A 65 65.960 4.038 9.822 1.00 1.24 C ATOM 1002 CG ASP A 65 65.566 5.049 8.746 1.00 1.68 C ATOM 1003 OD1 ASP A 65 66.206 5.060 7.707 1.00 2.50 O ATOM 1004 OD2 ASP A 65 64.630 5.797 8.978 1.00 1.96 O ATOM 0 H ASP A 65 66.514 1.777 9.188 1.00 0.96 H new ATOM 0 HA ASP A 65 67.892 4.183 8.815 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.329 3.152 9.751 1.00 1.24 H new ATOM 0 HB3 ASP A 65 65.801 4.465 10.812 1.00 1.24 H new ATOM 1009 N GLU A 66 69.380 4.600 10.736 1.00 1.15 N ATOM 1010 CA GLU A 66 70.208 4.966 11.921 1.00 1.37 C ATOM 1011 C GLU A 66 69.474 5.993 12.787 1.00 1.34 C ATOM 1012 O GLU A 66 69.505 5.932 14.000 1.00 1.62 O ATOM 1013 CB GLU A 66 71.487 5.570 11.339 1.00 1.74 C ATOM 1014 CG GLU A 66 72.691 4.735 11.781 1.00 1.95 C ATOM 1015 CD GLU A 66 73.241 3.957 10.584 1.00 2.73 C ATOM 1016 OE1 GLU A 66 72.443 3.491 9.788 1.00 3.39 O ATOM 1017 OE2 GLU A 66 74.452 3.841 10.483 1.00 3.12 O ATOM 0 H GLU A 66 69.781 4.850 9.832 1.00 1.15 H new ATOM 0 HA GLU A 66 70.416 4.107 12.559 1.00 1.37 H new ATOM 0 HB2 GLU A 66 71.428 5.595 10.251 1.00 1.74 H new ATOM 0 HB3 GLU A 66 71.602 6.600 11.676 1.00 1.74 H new ATOM 0 HG2 GLU A 66 73.464 5.383 12.193 1.00 1.95 H new ATOM 0 HG3 GLU A 66 72.398 4.045 12.572 1.00 1.95 H new ATOM 1024 N ASP A 67 68.815 6.937 12.174 1.00 1.42 N ATOM 1025 CA ASP A 67 68.081 7.967 12.964 1.00 1.67 C ATOM 1026 C ASP A 67 66.620 7.547 13.155 1.00 1.70 C ATOM 1027 O ASP A 67 65.830 8.261 13.739 1.00 2.12 O ATOM 1028 CB ASP A 67 68.168 9.244 12.129 1.00 2.50 C ATOM 1029 CG ASP A 67 67.584 8.987 10.739 1.00 3.17 C ATOM 1030 OD1 ASP A 67 67.137 7.877 10.502 1.00 3.45 O ATOM 1031 OD2 ASP A 67 67.593 9.904 9.936 1.00 3.83 O ATOM 0 H ASP A 67 68.753 7.040 11.161 1.00 1.42 H new ATOM 0 HA ASP A 67 68.504 8.102 13.959 1.00 1.67 H new ATOM 0 HB2 ASP A 67 67.623 10.050 12.620 1.00 2.50 H new ATOM 0 HB3 ASP A 67 69.206 9.566 12.045 1.00 2.50 H new ATOM 1036 N GLY A 68 66.256 6.393 12.665 1.00 1.77 N ATOM 1037 CA GLY A 68 64.848 5.927 12.820 1.00 2.43 C ATOM 1038 C GLY A 68 63.889 7.066 12.466 1.00 2.01 C ATOM 1039 O GLY A 68 62.961 7.356 13.196 1.00 2.65 O ATOM 0 H GLY A 68 66.872 5.753 12.164 1.00 1.77 H new ATOM 0 HA2 GLY A 68 64.665 5.069 12.173 1.00 2.43 H new ATOM 0 HA3 GLY A 68 64.674 5.597 13.844 1.00 2.43 H new ATOM 1043 N SER A 69 64.103 7.713 11.353 1.00 1.59 N ATOM 1044 CA SER A 69 63.202 8.832 10.956 1.00 1.99 C ATOM 1045 C SER A 69 62.006 8.296 10.165 1.00 1.42 C ATOM 1046 O SER A 69 60.920 8.837 10.218 1.00 1.97 O ATOM 1047 CB SER A 69 64.062 9.740 10.077 1.00 2.89 C ATOM 1048 OG SER A 69 64.089 9.223 8.754 1.00 3.53 O ATOM 0 H SER A 69 64.863 7.515 10.702 1.00 1.59 H new ATOM 0 HA SER A 69 62.799 9.362 11.819 1.00 1.99 H new ATOM 0 HB2 SER A 69 63.659 10.753 10.076 1.00 2.89 H new ATOM 0 HB3 SER A 69 65.074 9.800 10.477 1.00 2.89 H new ATOM 0 HG SER A 69 64.638 9.804 8.187 1.00 3.53 H new ATOM 1054 N GLY A 70 62.199 7.235 9.430 1.00 1.23 N ATOM 1055 CA GLY A 70 61.075 6.666 8.634 1.00 1.51 C ATOM 1056 C GLY A 70 61.441 6.686 7.150 1.00 1.28 C ATOM 1057 O GLY A 70 61.154 5.760 6.417 1.00 1.42 O ATOM 0 H GLY A 70 63.086 6.738 9.346 1.00 1.23 H new ATOM 0 HA2 GLY A 70 60.868 5.645 8.955 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.166 7.244 8.803 1.00 1.51 H new ATOM 1061 N THR A 71 62.075 7.735 6.700 1.00 1.12 N ATOM 1062 CA THR A 71 62.460 7.813 5.262 1.00 0.98 C ATOM 1063 C THR A 71 63.842 7.192 5.051 1.00 0.88 C ATOM 1064 O THR A 71 64.668 7.175 5.942 1.00 0.92 O ATOM 1065 CB THR A 71 62.488 9.308 4.940 1.00 1.11 C ATOM 1066 OG1 THR A 71 63.636 9.896 5.536 1.00 1.83 O ATOM 1067 CG2 THR A 71 61.227 9.973 5.491 1.00 1.34 C ATOM 0 H THR A 71 62.343 8.541 7.266 1.00 1.12 H new ATOM 0 HA THR A 71 61.767 7.271 4.618 1.00 0.98 H new ATOM 0 HB THR A 71 62.527 9.448 3.860 1.00 1.11 H new ATOM 0 HG1 THR A 71 63.657 10.854 5.330 1.00 1.83 H new ATOM 0 HG21 THR A 71 61.247 11.038 5.261 1.00 1.34 H new ATOM 0 HG22 THR A 71 60.347 9.520 5.034 1.00 1.34 H new ATOM 0 HG23 THR A 71 61.186 9.836 6.572 1.00 1.34 H new ATOM 1075 N VAL A 72 64.102 6.682 3.879 1.00 0.83 N ATOM 1076 CA VAL A 72 65.432 6.062 3.615 1.00 0.76 C ATOM 1077 C VAL A 72 66.277 6.985 2.732 1.00 0.68 C ATOM 1078 O VAL A 72 65.758 7.790 1.984 1.00 0.72 O ATOM 1079 CB VAL A 72 65.129 4.752 2.883 1.00 0.79 C ATOM 1080 CG1 VAL A 72 66.343 3.829 2.972 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.921 4.063 3.528 1.00 1.02 C ATOM 0 H VAL A 72 63.452 6.667 3.093 1.00 0.83 H new ATOM 0 HA VAL A 72 65.995 5.892 4.533 1.00 0.76 H new ATOM 0 HB VAL A 72 64.906 4.968 1.838 1.00 0.79 H new ATOM 0 HG11 VAL A 72 66.129 2.896 2.451 1.00 0.87 H new ATOM 0 HG12 VAL A 72 67.203 4.314 2.510 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.564 3.618 4.018 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.710 3.131 3.003 1.00 1.02 H new ATOM 0 HG22 VAL A 72 64.140 3.848 4.574 1.00 1.02 H new ATOM 0 HG23 VAL A 72 63.052 4.719 3.466 1.00 1.02 H new ATOM 1091 N ASP A 73 67.575 6.873 2.810 1.00 0.72 N ATOM 1092 CA ASP A 73 68.451 7.742 1.972 1.00 0.76 C ATOM 1093 C ASP A 73 69.588 6.917 1.366 1.00 0.83 C ATOM 1094 O ASP A 73 69.813 5.784 1.742 1.00 1.49 O ATOM 1095 CB ASP A 73 69.005 8.794 2.934 1.00 0.98 C ATOM 1096 CG ASP A 73 69.887 8.114 3.981 1.00 1.30 C ATOM 1097 OD1 ASP A 73 69.469 7.097 4.509 1.00 1.89 O ATOM 1098 OD2 ASP A 73 70.967 8.621 4.237 1.00 1.99 O ATOM 0 H ASP A 73 68.067 6.218 3.417 1.00 0.72 H new ATOM 0 HA ASP A 73 67.910 8.195 1.142 1.00 0.76 H new ATOM 0 HB2 ASP A 73 69.582 9.537 2.384 1.00 0.98 H new ATOM 0 HB3 ASP A 73 68.186 9.324 3.421 1.00 0.98 H new ATOM 1103 N PHE A 74 70.306 7.475 0.432 1.00 0.67 N ATOM 1104 CA PHE A 74 71.427 6.719 -0.196 1.00 0.64 C ATOM 1105 C PHE A 74 72.233 5.978 0.874 1.00 0.73 C ATOM 1106 O PHE A 74 72.774 4.918 0.634 1.00 0.87 O ATOM 1107 CB PHE A 74 72.289 7.780 -0.880 1.00 0.79 C ATOM 1108 CG PHE A 74 73.034 7.155 -2.036 1.00 0.86 C ATOM 1109 CD1 PHE A 74 74.169 6.371 -1.795 1.00 1.68 C ATOM 1110 CD2 PHE A 74 72.591 7.360 -3.347 1.00 1.33 C ATOM 1111 CE1 PHE A 74 74.860 5.792 -2.867 1.00 1.78 C ATOM 1112 CE2 PHE A 74 73.281 6.781 -4.419 1.00 1.45 C ATOM 1113 CZ PHE A 74 74.416 5.997 -4.178 1.00 1.20 C ATOM 0 H PHE A 74 70.166 8.421 0.076 1.00 0.67 H new ATOM 0 HA PHE A 74 71.072 5.967 -0.901 1.00 0.64 H new ATOM 0 HB2 PHE A 74 71.663 8.598 -1.237 1.00 0.79 H new ATOM 0 HB3 PHE A 74 72.994 8.206 -0.167 1.00 0.79 H new ATOM 0 HD1 PHE A 74 74.511 6.213 -0.783 1.00 1.68 H new ATOM 0 HD2 PHE A 74 71.716 7.965 -3.532 1.00 1.33 H new ATOM 0 HE1 PHE A 74 75.735 5.187 -2.682 1.00 1.78 H new ATOM 0 HE2 PHE A 74 72.938 6.939 -5.431 1.00 1.45 H new ATOM 0 HZ PHE A 74 74.949 5.550 -5.004 1.00 1.20 H new ATOM 1123 N ASP A 75 72.318 6.527 2.056 1.00 0.94 N ATOM 1124 CA ASP A 75 73.091 5.849 3.137 1.00 1.11 C ATOM 1125 C ASP A 75 72.303 4.654 3.680 1.00 0.90 C ATOM 1126 O ASP A 75 72.775 3.534 3.678 1.00 0.94 O ATOM 1127 CB ASP A 75 73.269 6.910 4.225 1.00 1.45 C ATOM 1128 CG ASP A 75 74.752 7.030 4.584 1.00 2.16 C ATOM 1129 OD1 ASP A 75 75.349 6.014 4.900 1.00 2.78 O ATOM 1130 OD2 ASP A 75 75.265 8.135 4.536 1.00 2.66 O ATOM 0 H ASP A 75 71.887 7.413 2.320 1.00 0.94 H new ATOM 0 HA ASP A 75 74.047 5.466 2.781 1.00 1.11 H new ATOM 0 HB2 ASP A 75 72.889 7.871 3.877 1.00 1.45 H new ATOM 0 HB3 ASP A 75 72.691 6.640 5.109 1.00 1.45 H new ATOM 1135 N GLU A 76 71.106 4.882 4.146 1.00 0.81 N ATOM 1136 CA GLU A 76 70.289 3.760 4.690 1.00 0.76 C ATOM 1137 C GLU A 76 69.750 2.894 3.547 1.00 0.62 C ATOM 1138 O GLU A 76 69.672 1.687 3.654 1.00 0.61 O ATOM 1139 CB GLU A 76 69.139 4.435 5.438 1.00 0.93 C ATOM 1140 CG GLU A 76 69.706 5.401 6.481 1.00 1.09 C ATOM 1141 CD GLU A 76 68.606 6.359 6.942 1.00 1.59 C ATOM 1142 OE1 GLU A 76 67.599 6.444 6.259 1.00 2.25 O ATOM 1143 OE2 GLU A 76 68.789 6.991 7.968 1.00 1.93 O ATOM 0 H GLU A 76 70.658 5.798 4.174 1.00 0.81 H new ATOM 0 HA GLU A 76 70.869 3.104 5.339 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.501 4.973 4.737 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.516 3.684 5.923 1.00 0.93 H new ATOM 0 HG2 GLU A 76 70.098 4.844 7.332 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.538 5.963 6.057 1.00 1.09 H new ATOM 1150 N PHE A 77 69.377 3.503 2.454 1.00 0.59 N ATOM 1151 CA PHE A 77 68.844 2.717 1.305 1.00 0.57 C ATOM 1152 C PHE A 77 69.800 1.573 0.957 1.00 0.59 C ATOM 1153 O PHE A 77 69.393 0.444 0.774 1.00 0.71 O ATOM 1154 CB PHE A 77 68.763 3.713 0.148 1.00 0.62 C ATOM 1155 CG PHE A 77 68.199 3.022 -1.070 1.00 0.72 C ATOM 1156 CD1 PHE A 77 66.867 2.593 -1.077 1.00 1.51 C ATOM 1157 CD2 PHE A 77 69.009 2.809 -2.193 1.00 1.42 C ATOM 1158 CE1 PHE A 77 66.343 1.953 -2.207 1.00 1.76 C ATOM 1159 CE2 PHE A 77 68.485 2.169 -3.323 1.00 1.60 C ATOM 1160 CZ PHE A 77 67.153 1.741 -3.330 1.00 1.37 C ATOM 0 H PHE A 77 69.418 4.512 2.307 1.00 0.59 H new ATOM 0 HA PHE A 77 67.876 2.267 1.527 1.00 0.57 H new ATOM 0 HB2 PHE A 77 68.133 4.558 0.425 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.753 4.112 -0.073 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.243 2.756 -0.211 1.00 1.51 H new ATOM 0 HD2 PHE A 77 70.038 3.138 -2.187 1.00 1.42 H new ATOM 0 HE1 PHE A 77 65.315 1.623 -2.213 1.00 1.76 H new ATOM 0 HE2 PHE A 77 69.109 2.006 -4.189 1.00 1.60 H new ATOM 0 HZ PHE A 77 66.749 1.247 -4.201 1.00 1.37 H new ATOM 1170 N LEU A 78 71.069 1.861 0.863 1.00 0.57 N ATOM 1171 CA LEU A 78 72.051 0.792 0.525 1.00 0.62 C ATOM 1172 C LEU A 78 72.217 -0.164 1.708 1.00 0.61 C ATOM 1173 O LEU A 78 72.229 -1.369 1.546 1.00 0.68 O ATOM 1174 CB LEU A 78 73.357 1.534 0.240 1.00 0.66 C ATOM 1175 CG LEU A 78 73.380 1.972 -1.225 1.00 0.73 C ATOM 1176 CD1 LEU A 78 74.317 3.169 -1.388 1.00 1.10 C ATOM 1177 CD2 LEU A 78 73.877 0.814 -2.093 1.00 1.34 C ATOM 0 H LEU A 78 71.468 2.789 1.005 1.00 0.57 H new ATOM 0 HA LEU A 78 71.733 0.188 -0.325 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.445 2.403 0.893 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.209 0.888 0.452 1.00 0.66 H new ATOM 0 HG LEU A 78 72.374 2.256 -1.535 1.00 0.73 H new ATOM 0 HD11 LEU A 78 74.332 3.480 -2.433 1.00 1.10 H new ATOM 0 HD12 LEU A 78 73.964 3.994 -0.769 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.324 2.888 -1.079 1.00 1.10 H new ATOM 0 HD21 LEU A 78 73.894 1.124 -3.138 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.883 0.531 -1.782 1.00 1.34 H new ATOM 0 HD23 LEU A 78 73.209 -0.039 -1.979 1.00 1.34 H new ATOM 1189 N VAL A 79 72.338 0.360 2.897 1.00 0.64 N ATOM 1190 CA VAL A 79 72.496 -0.524 4.087 1.00 0.68 C ATOM 1191 C VAL A 79 71.348 -1.535 4.136 1.00 0.78 C ATOM 1192 O VAL A 79 71.505 -2.648 4.597 1.00 0.92 O ATOM 1193 CB VAL A 79 72.441 0.414 5.292 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.659 -0.389 6.575 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.538 1.472 5.161 1.00 0.91 C ATOM 0 H VAL A 79 72.334 1.360 3.096 1.00 0.64 H new ATOM 0 HA VAL A 79 73.425 -1.093 4.064 1.00 0.68 H new ATOM 0 HB VAL A 79 71.466 0.901 5.330 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.620 0.280 7.434 1.00 1.15 H new ATOM 0 HG12 VAL A 79 71.879 -1.145 6.668 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.634 -0.876 6.538 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.501 2.143 6.019 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.512 0.984 5.124 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.384 2.045 4.246 1.00 0.91 H new ATOM 1205 N MET A 80 70.196 -1.158 3.652 1.00 0.82 N ATOM 1206 CA MET A 80 69.042 -2.100 3.660 1.00 0.93 C ATOM 1207 C MET A 80 69.256 -3.178 2.596 1.00 0.92 C ATOM 1208 O MET A 80 68.827 -4.306 2.742 1.00 0.99 O ATOM 1209 CB MET A 80 67.826 -1.238 3.316 1.00 1.04 C ATOM 1210 CG MET A 80 66.784 -1.350 4.431 1.00 1.05 C ATOM 1211 SD MET A 80 65.311 -2.192 3.799 1.00 1.64 S ATOM 1212 CE MET A 80 64.707 -0.841 2.758 1.00 1.27 C ATOM 0 H MET A 80 70.005 -0.239 3.252 1.00 0.82 H new ATOM 0 HA MET A 80 68.918 -2.608 4.617 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.129 -0.198 3.191 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.395 -1.561 2.368 1.00 1.04 H new ATOM 0 HG2 MET A 80 67.197 -1.902 5.275 1.00 1.05 H new ATOM 0 HG3 MET A 80 66.520 -0.358 4.797 1.00 1.05 H new ATOM 0 HE1 MET A 80 63.620 -0.790 2.823 1.00 1.27 H new ATOM 0 HE2 MET A 80 65.136 0.101 3.099 1.00 1.27 H new ATOM 0 HE3 MET A 80 65.001 -1.019 1.724 1.00 1.27 H new ATOM 1222 N MET A 81 69.922 -2.837 1.527 1.00 0.86 N ATOM 1223 CA MET A 81 70.173 -3.835 0.449 1.00 0.88 C ATOM 1224 C MET A 81 71.301 -4.784 0.862 1.00 0.90 C ATOM 1225 O MET A 81 71.134 -5.987 0.886 1.00 1.04 O ATOM 1226 CB MET A 81 70.591 -3.005 -0.764 1.00 0.86 C ATOM 1227 CG MET A 81 69.347 -2.414 -1.426 1.00 0.97 C ATOM 1228 SD MET A 81 69.086 -3.204 -3.033 1.00 1.31 S ATOM 1229 CE MET A 81 68.258 -1.810 -3.834 1.00 0.93 C ATOM 0 H MET A 81 70.304 -1.907 1.353 1.00 0.86 H new ATOM 0 HA MET A 81 69.298 -4.451 0.242 1.00 0.88 H new ATOM 0 HB2 MET A 81 71.267 -2.207 -0.457 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.134 -3.627 -1.475 1.00 0.86 H new ATOM 0 HG2 MET A 81 68.476 -2.566 -0.789 1.00 0.97 H new ATOM 0 HG3 MET A 81 69.466 -1.338 -1.553 1.00 0.97 H new ATOM 0 HE1 MET A 81 68.423 -1.859 -4.910 1.00 0.93 H new ATOM 0 HE2 MET A 81 67.189 -1.855 -3.628 1.00 0.93 H new ATOM 0 HE3 MET A 81 68.663 -0.875 -3.447 1.00 0.93 H new ATOM 1239 N VAL A 82 72.447 -4.253 1.188 1.00 0.81 N ATOM 1240 CA VAL A 82 73.584 -5.128 1.600 1.00 0.87 C ATOM 1241 C VAL A 82 73.114 -6.133 2.654 1.00 0.93 C ATOM 1242 O VAL A 82 73.705 -7.179 2.836 1.00 1.06 O ATOM 1243 CB VAL A 82 74.632 -4.176 2.184 1.00 0.86 C ATOM 1244 CG1 VAL A 82 73.953 -3.143 3.082 1.00 1.12 C ATOM 1245 CG2 VAL A 82 75.642 -4.973 3.013 1.00 1.38 C ATOM 0 H VAL A 82 72.647 -3.253 1.187 1.00 0.81 H new ATOM 0 HA VAL A 82 73.987 -5.705 0.768 1.00 0.87 H new ATOM 0 HB VAL A 82 75.144 -3.667 1.367 1.00 0.86 H new ATOM 0 HG11 VAL A 82 74.704 -2.469 3.494 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.233 -2.570 2.498 1.00 1.12 H new ATOM 0 HG13 VAL A 82 73.437 -3.652 3.896 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.388 -4.295 3.428 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.124 -5.484 3.825 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.135 -5.709 2.377 1.00 1.38 H new ATOM 1255 N ARG A 83 72.053 -5.825 3.348 1.00 0.92 N ATOM 1256 CA ARG A 83 71.543 -6.764 4.387 1.00 1.06 C ATOM 1257 C ARG A 83 70.732 -7.884 3.730 1.00 1.17 C ATOM 1258 O ARG A 83 70.970 -9.054 3.961 1.00 1.35 O ATOM 1259 CB ARG A 83 70.650 -5.910 5.287 1.00 1.12 C ATOM 1260 CG ARG A 83 71.518 -5.152 6.295 1.00 1.21 C ATOM 1261 CD ARG A 83 70.621 -4.408 7.285 1.00 1.42 C ATOM 1262 NE ARG A 83 71.351 -4.463 8.581 1.00 1.54 N ATOM 1263 CZ ARG A 83 70.840 -5.116 9.588 1.00 1.90 C ATOM 1264 NH1 ARG A 83 69.809 -4.632 10.224 1.00 1.93 N ATOM 1265 NH2 ARG A 83 71.362 -6.253 9.960 1.00 2.73 N ATOM 0 H ARG A 83 71.517 -4.964 3.241 1.00 0.92 H new ATOM 0 HA ARG A 83 72.347 -7.240 4.947 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.075 -5.207 4.685 1.00 1.12 H new ATOM 0 HB3 ARG A 83 69.933 -6.542 5.811 1.00 1.12 H new ATOM 0 HG2 ARG A 83 72.166 -5.848 6.828 1.00 1.21 H new ATOM 0 HG3 ARG A 83 72.166 -4.447 5.775 1.00 1.21 H new ATOM 0 HD2 ARG A 83 70.454 -3.378 6.969 1.00 1.42 H new ATOM 0 HD3 ARG A 83 69.642 -4.881 7.363 1.00 1.42 H new ATOM 0 HE ARG A 83 72.249 -3.991 8.682 1.00 1.54 H new ATOM 0 HH11 ARG A 83 69.402 -3.743 9.934 1.00 1.93 H new ATOM 0 HH12 ARG A 83 69.410 -5.143 11.011 1.00 1.93 H new ATOM 0 HH21 ARG A 83 72.169 -6.630 9.463 1.00 2.73 H new ATOM 0 HH22 ARG A 83 70.963 -6.764 10.747 1.00 2.73 H new ATOM 1279 N CYS A 84 69.780 -7.536 2.908 1.00 1.21 N ATOM 1280 CA CYS A 84 68.957 -8.579 2.231 1.00 1.46 C ATOM 1281 C CYS A 84 69.800 -9.321 1.190 1.00 1.52 C ATOM 1282 O CYS A 84 69.446 -10.390 0.736 1.00 1.97 O ATOM 1283 CB CYS A 84 67.821 -7.810 1.555 1.00 1.72 C ATOM 1284 SG CYS A 84 66.616 -8.981 0.882 1.00 2.58 S ATOM 0 H CYS A 84 69.536 -6.573 2.676 1.00 1.21 H new ATOM 0 HA CYS A 84 68.582 -9.328 2.928 1.00 1.46 H new ATOM 0 HB2 CYS A 84 67.338 -7.148 2.273 1.00 1.72 H new ATOM 0 HB3 CYS A 84 68.217 -7.181 0.758 1.00 1.72 H new ATOM 0 HG CYS A 84 66.174 -8.541 -0.259 1.00 2.58 H new ATOM 1290 N MET A 85 70.915 -8.759 0.808 1.00 1.31 N ATOM 1291 CA MET A 85 71.782 -9.429 -0.202 1.00 1.51 C ATOM 1292 C MET A 85 73.257 -9.186 0.128 1.00 1.66 C ATOM 1293 O MET A 85 74.051 -8.861 -0.734 1.00 2.46 O ATOM 1294 CB MET A 85 71.416 -8.776 -1.535 1.00 1.47 C ATOM 1295 CG MET A 85 71.897 -7.324 -1.544 1.00 1.57 C ATOM 1296 SD MET A 85 73.125 -7.103 -2.856 1.00 1.89 S ATOM 1297 CE MET A 85 73.899 -5.607 -2.195 1.00 1.57 C ATOM 0 H MET A 85 71.263 -7.864 1.152 1.00 1.31 H new ATOM 0 HA MET A 85 71.634 -10.509 -0.224 1.00 1.51 H new ATOM 0 HB2 MET A 85 71.872 -9.326 -2.358 1.00 1.47 H new ATOM 0 HB3 MET A 85 70.337 -8.813 -1.686 1.00 1.47 H new ATOM 0 HG2 MET A 85 71.054 -6.651 -1.703 1.00 1.57 H new ATOM 0 HG3 MET A 85 72.331 -7.068 -0.578 1.00 1.57 H new ATOM 0 HE1 MET A 85 74.374 -5.054 -3.006 1.00 1.57 H new ATOM 0 HE2 MET A 85 73.140 -4.981 -1.726 1.00 1.57 H new ATOM 0 HE3 MET A 85 74.650 -5.883 -1.455 1.00 1.57 H new