USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=15 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 -82:sc= 0.529 USER MOD Set 1.2: A 71 THR OG1 : rot 180:sc= 0.094 USER MOD Set 2.1: A 60 MET CE :methyl -171:sc= 0 (180deg=0) USER MOD Set 2.2: A 84 CYS SG : rot 78:sc= 0.376 USER MOD Set 3.1: A 45 MET CE :methyl -165:sc= -4.46! (180deg=-0.134) USER MOD Set 3.2: A 50 GLN : amide:sc= -9.89! C(o=-20!,f=-31!) USER MOD Set 3.3: A 81 MET CE :methyl -168:sc= -5.19! (180deg=-4.05!) 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= -1.33 K(o=-1.3,f=-0.46) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.685 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.321 K(o=-0.32,f=-3.5!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 119:sc= 1.24 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -160:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -128:sc=-0.00641 (180deg=-0.332) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -1.45! USER MOD Single : A 58 GLN : amide:sc= -3.54! C(o=-3.5!,f=-3.9!) USER MOD Single : A 80 MET CE :methyl 161:sc= -0.065 (180deg=-0.775) USER MOD Single : A 85 MET CE :methyl 166:sc= -3.16! (180deg=-3.87!) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 78.635 -1.786 9.266 1.00 1.29 N ATOM 64 CA TYR A 5 77.852 -1.985 8.014 1.00 1.15 C ATOM 65 C TYR A 5 78.240 -0.927 6.979 1.00 1.04 C ATOM 66 O TYR A 5 78.353 -1.206 5.802 1.00 1.02 O ATOM 67 CB TYR A 5 76.391 -1.821 8.429 1.00 1.16 C ATOM 68 CG TYR A 5 75.866 -3.141 8.943 1.00 1.39 C ATOM 69 CD1 TYR A 5 75.292 -4.059 8.055 1.00 1.97 C ATOM 70 CD2 TYR A 5 75.951 -3.446 10.306 1.00 1.89 C ATOM 71 CE1 TYR A 5 74.805 -5.281 8.531 1.00 2.21 C ATOM 72 CE2 TYR A 5 75.463 -4.668 10.783 1.00 2.12 C ATOM 73 CZ TYR A 5 74.890 -5.586 9.894 1.00 1.97 C ATOM 74 OH TYR A 5 74.409 -6.792 10.362 1.00 2.28 O ATOM 0 HA TYR A 5 78.037 -2.958 7.559 1.00 1.15 H new ATOM 0 HB2 TYR A 5 76.304 -1.057 9.201 1.00 1.16 H new ATOM 0 HB3 TYR A 5 75.795 -1.486 7.580 1.00 1.16 H new ATOM 0 HD1 TYR A 5 75.225 -3.824 7.003 1.00 1.97 H new ATOM 0 HD2 TYR A 5 76.394 -2.738 10.991 1.00 1.89 H new ATOM 0 HE1 TYR A 5 74.363 -5.989 7.846 1.00 2.21 H new ATOM 0 HE2 TYR A 5 75.528 -4.903 11.835 1.00 2.12 H new ATOM 0 HH TYR A 5 74.547 -6.845 11.331 1.00 2.28 H new ATOM 84 N LYS A 6 78.450 0.288 7.409 1.00 1.08 N ATOM 85 CA LYS A 6 78.836 1.360 6.448 1.00 1.15 C ATOM 86 C LYS A 6 80.011 0.889 5.587 1.00 1.34 C ATOM 87 O LYS A 6 80.109 1.212 4.420 1.00 1.48 O ATOM 88 CB LYS A 6 79.251 2.545 7.321 1.00 1.28 C ATOM 89 CG LYS A 6 78.299 3.717 7.077 1.00 1.93 C ATOM 90 CD LYS A 6 77.739 4.207 8.414 1.00 2.17 C ATOM 91 CE LYS A 6 77.845 5.732 8.483 1.00 3.13 C ATOM 92 NZ LYS A 6 76.981 6.124 9.630 1.00 3.45 N ATOM 0 H LYS A 6 78.371 0.584 8.382 1.00 1.08 H new ATOM 0 HA LYS A 6 78.025 1.622 5.769 1.00 1.15 H new ATOM 0 HB2 LYS A 6 79.231 2.260 8.373 1.00 1.28 H new ATOM 0 HB3 LYS A 6 80.275 2.840 7.090 1.00 1.28 H new ATOM 0 HG2 LYS A 6 78.825 4.527 6.572 1.00 1.93 H new ATOM 0 HG3 LYS A 6 77.485 3.408 6.421 1.00 1.93 H new ATOM 0 HD2 LYS A 6 76.699 3.899 8.520 1.00 2.17 H new ATOM 0 HD3 LYS A 6 78.290 3.756 9.239 1.00 2.17 H new ATOM 0 HE2 LYS A 6 78.876 6.050 8.638 1.00 3.13 H new ATOM 0 HE3 LYS A 6 77.505 6.194 7.556 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 77.001 7.158 9.742 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 76.005 5.814 9.451 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 77.333 5.674 10.499 1.00 3.45 H new ATOM 106 N ALA A 7 80.899 0.120 6.155 1.00 1.45 N ATOM 107 CA ALA A 7 82.064 -0.379 5.372 1.00 1.74 C ATOM 108 C ALA A 7 81.604 -1.446 4.377 1.00 1.74 C ATOM 109 O ALA A 7 82.302 -1.780 3.440 1.00 1.92 O ATOM 110 CB ALA A 7 83.010 -0.983 6.411 1.00 1.95 C ATOM 0 H ALA A 7 80.868 -0.184 7.128 1.00 1.45 H new ATOM 0 HA ALA A 7 82.547 0.409 4.795 1.00 1.74 H new ATOM 0 HB1 ALA A 7 83.897 -1.374 5.912 1.00 1.95 H new ATOM 0 HB2 ALA A 7 83.305 -0.214 7.125 1.00 1.95 H new ATOM 0 HB3 ALA A 7 82.503 -1.792 6.938 1.00 1.95 H new ATOM 116 N ALA A 8 80.429 -1.979 4.574 1.00 1.60 N ATOM 117 CA ALA A 8 79.916 -3.022 3.641 1.00 1.68 C ATOM 118 C ALA A 8 79.398 -2.370 2.357 1.00 1.49 C ATOM 119 O ALA A 8 79.552 -2.899 1.274 1.00 1.62 O ATOM 120 CB ALA A 8 78.772 -3.701 4.396 1.00 1.71 C ATOM 0 H ALA A 8 79.802 -1.737 5.341 1.00 1.60 H new ATOM 0 HA ALA A 8 80.689 -3.732 3.349 1.00 1.68 H new ATOM 0 HB1 ALA A 8 78.340 -4.485 3.774 1.00 1.71 H new ATOM 0 HB2 ALA A 8 79.154 -4.139 5.318 1.00 1.71 H new ATOM 0 HB3 ALA A 8 78.006 -2.964 4.635 1.00 1.71 H new ATOM 126 N VAL A 9 78.785 -1.224 2.469 1.00 1.25 N ATOM 127 CA VAL A 9 78.258 -0.538 1.256 1.00 1.20 C ATOM 128 C VAL A 9 79.413 0.049 0.438 1.00 1.40 C ATOM 129 O VAL A 9 79.284 0.299 -0.745 1.00 1.41 O ATOM 130 CB VAL A 9 77.356 0.574 1.792 1.00 1.13 C ATOM 131 CG1 VAL A 9 76.789 1.381 0.622 1.00 1.83 C ATOM 132 CG2 VAL A 9 76.203 -0.047 2.584 1.00 1.52 C ATOM 0 H VAL A 9 78.626 -0.733 3.349 1.00 1.25 H new ATOM 0 HA VAL A 9 77.717 -1.217 0.597 1.00 1.20 H new ATOM 0 HB VAL A 9 77.935 1.231 2.440 1.00 1.13 H new ATOM 0 HG11 VAL A 9 76.146 2.174 1.004 1.00 1.83 H new ATOM 0 HG12 VAL A 9 77.608 1.821 0.053 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.209 0.724 -0.026 1.00 1.83 H new ATOM 0 HG21 VAL A 9 75.558 0.743 2.968 1.00 1.52 H new ATOM 0 HG22 VAL A 9 75.625 -0.703 1.932 1.00 1.52 H new ATOM 0 HG23 VAL A 9 76.603 -0.625 3.417 1.00 1.52 H new ATOM 142 N GLU A 10 80.539 0.269 1.058 1.00 1.64 N ATOM 143 CA GLU A 10 81.702 0.837 0.315 1.00 1.94 C ATOM 144 C GLU A 10 82.449 -0.273 -0.428 1.00 1.97 C ATOM 145 O GLU A 10 83.371 -0.019 -1.177 1.00 2.19 O ATOM 146 CB GLU A 10 82.596 1.455 1.391 1.00 2.23 C ATOM 147 CG GLU A 10 82.541 2.980 1.288 1.00 2.75 C ATOM 148 CD GLU A 10 81.088 3.448 1.384 1.00 3.11 C ATOM 149 OE1 GLU A 10 80.622 3.644 2.496 1.00 3.35 O ATOM 150 OE2 GLU A 10 80.466 3.605 0.347 1.00 3.61 O ATOM 0 H GLU A 10 80.706 0.081 2.047 1.00 1.64 H new ATOM 0 HA GLU A 10 81.396 1.569 -0.432 1.00 1.94 H new ATOM 0 HB2 GLU A 10 82.267 1.135 2.380 1.00 2.23 H new ATOM 0 HB3 GLU A 10 83.622 1.109 1.269 1.00 2.23 H new ATOM 0 HG2 GLU A 10 83.132 3.430 2.086 1.00 2.75 H new ATOM 0 HG3 GLU A 10 82.977 3.307 0.344 1.00 2.75 H new ATOM 157 N GLN A 11 82.063 -1.503 -0.225 1.00 1.87 N ATOM 158 CA GLN A 11 82.756 -2.624 -0.920 1.00 2.00 C ATOM 159 C GLN A 11 82.243 -2.756 -2.357 1.00 1.46 C ATOM 160 O GLN A 11 82.875 -3.365 -3.198 1.00 1.69 O ATOM 161 CB GLN A 11 82.407 -3.872 -0.106 1.00 2.54 C ATOM 162 CG GLN A 11 83.654 -4.366 0.628 1.00 3.27 C ATOM 163 CD GLN A 11 83.281 -4.763 2.058 1.00 3.83 C ATOM 164 OE1 GLN A 11 82.685 -5.800 2.277 1.00 4.41 O ATOM 165 NE2 GLN A 11 83.606 -3.977 3.048 1.00 3.95 N ATOM 0 H GLN A 11 81.299 -1.780 0.391 1.00 1.87 H new ATOM 0 HA GLN A 11 83.833 -2.468 -0.983 1.00 2.00 H new ATOM 0 HB2 GLN A 11 81.617 -3.644 0.610 1.00 2.54 H new ATOM 0 HB3 GLN A 11 82.025 -4.653 -0.763 1.00 2.54 H new ATOM 0 HG2 GLN A 11 84.084 -5.219 0.103 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.414 -3.585 0.643 1.00 3.27 H new ATOM 0 HE21 GLN A 11 84.106 -3.107 2.865 1.00 3.95 H new ATOM 0 HE22 GLN A 11 83.360 -4.233 4.004 1.00 3.95 H new ATOM 174 N LEU A 12 81.103 -2.190 -2.645 1.00 1.14 N ATOM 175 CA LEU A 12 80.552 -2.284 -4.028 1.00 1.23 C ATOM 176 C LEU A 12 81.470 -1.555 -5.013 1.00 1.75 C ATOM 177 O LEU A 12 82.374 -0.843 -4.624 1.00 2.52 O ATOM 178 CB LEU A 12 79.188 -1.596 -3.956 1.00 1.10 C ATOM 179 CG LEU A 12 78.313 -2.307 -2.922 1.00 1.16 C ATOM 180 CD1 LEU A 12 77.080 -1.453 -2.619 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.870 -3.662 -3.477 1.00 1.62 C ATOM 0 H LEU A 12 80.529 -1.667 -1.984 1.00 1.14 H new ATOM 0 HA LEU A 12 80.472 -3.315 -4.373 1.00 1.23 H new ATOM 0 HB2 LEU A 12 79.311 -0.548 -3.685 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.706 -1.618 -4.933 1.00 1.10 H new ATOM 0 HG LEU A 12 78.884 -2.457 -2.005 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.458 -1.961 -1.882 1.00 1.74 H new ATOM 0 HD12 LEU A 12 77.395 -0.487 -2.224 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.508 -1.302 -3.535 1.00 1.74 H new ATOM 0 HD21 LEU A 12 77.246 -4.170 -2.741 1.00 1.62 H new ATOM 0 HD22 LEU A 12 77.300 -3.511 -4.394 1.00 1.62 H new ATOM 0 HD23 LEU A 12 78.748 -4.272 -3.692 1.00 1.62 H new ATOM 193 N THR A 13 81.244 -1.727 -6.287 1.00 1.74 N ATOM 194 CA THR A 13 82.106 -1.044 -7.295 1.00 2.37 C ATOM 195 C THR A 13 81.487 0.297 -7.699 1.00 2.28 C ATOM 196 O THR A 13 80.289 0.483 -7.633 1.00 1.84 O ATOM 197 CB THR A 13 82.154 -1.995 -8.492 1.00 2.87 C ATOM 198 OG1 THR A 13 80.835 -2.413 -8.816 1.00 2.80 O ATOM 199 CG2 THR A 13 83.009 -3.216 -8.143 1.00 3.47 C ATOM 0 H THR A 13 80.501 -2.310 -6.673 1.00 1.74 H new ATOM 0 HA THR A 13 83.102 -0.831 -6.907 1.00 2.37 H new ATOM 0 HB THR A 13 82.592 -1.481 -9.348 1.00 2.87 H new ATOM 0 HG1 THR A 13 80.864 -3.021 -9.584 1.00 2.80 H new ATOM 0 HG21 THR A 13 83.042 -3.893 -8.997 1.00 3.47 H new ATOM 0 HG22 THR A 13 84.020 -2.893 -7.896 1.00 3.47 H new ATOM 0 HG23 THR A 13 82.574 -3.732 -7.287 1.00 3.47 H new ATOM 207 N GLU A 14 82.295 1.231 -8.116 1.00 2.79 N ATOM 208 CA GLU A 14 81.753 2.558 -8.523 1.00 2.85 C ATOM 209 C GLU A 14 80.614 2.378 -9.531 1.00 2.54 C ATOM 210 O GLU A 14 79.518 2.865 -9.337 1.00 2.21 O ATOM 211 CB GLU A 14 82.932 3.286 -9.169 1.00 3.57 C ATOM 212 CG GLU A 14 83.299 4.510 -8.327 1.00 3.91 C ATOM 213 CD GLU A 14 84.701 4.326 -7.744 1.00 4.24 C ATOM 214 OE1 GLU A 14 85.110 3.187 -7.586 1.00 4.66 O ATOM 215 OE2 GLU A 14 85.340 5.326 -7.464 1.00 4.48 O ATOM 0 H GLU A 14 83.307 1.133 -8.193 1.00 2.79 H new ATOM 0 HA GLU A 14 81.344 3.114 -7.679 1.00 2.85 H new ATOM 0 HB2 GLU A 14 83.788 2.616 -9.248 1.00 3.57 H new ATOM 0 HB3 GLU A 14 82.673 3.593 -10.182 1.00 3.57 H new ATOM 0 HG2 GLU A 14 83.264 5.410 -8.940 1.00 3.91 H new ATOM 0 HG3 GLU A 14 82.574 4.643 -7.524 1.00 3.91 H new ATOM 222 N GLU A 15 80.864 1.681 -10.606 1.00 2.73 N ATOM 223 CA GLU A 15 79.792 1.471 -11.622 1.00 2.59 C ATOM 224 C GLU A 15 78.539 0.906 -10.950 1.00 2.19 C ATOM 225 O GLU A 15 77.431 1.120 -11.400 1.00 2.08 O ATOM 226 CB GLU A 15 80.375 0.463 -12.614 1.00 3.01 C ATOM 227 CG GLU A 15 80.600 -0.877 -11.910 1.00 3.67 C ATOM 228 CD GLU A 15 81.628 -1.697 -12.690 1.00 4.32 C ATOM 229 OE1 GLU A 15 82.517 -1.097 -13.273 1.00 4.51 O ATOM 230 OE2 GLU A 15 81.510 -2.912 -12.693 1.00 4.98 O ATOM 0 H GLU A 15 81.762 1.249 -10.825 1.00 2.73 H new ATOM 0 HA GLU A 15 79.499 2.398 -12.115 1.00 2.59 H new ATOM 0 HB2 GLU A 15 79.697 0.333 -13.457 1.00 3.01 H new ATOM 0 HB3 GLU A 15 81.316 0.836 -13.017 1.00 3.01 H new ATOM 0 HG2 GLU A 15 80.950 -0.710 -10.891 1.00 3.67 H new ATOM 0 HG3 GLU A 15 79.660 -1.425 -11.839 1.00 3.67 H new ATOM 237 N GLN A 16 78.707 0.188 -9.874 1.00 2.04 N ATOM 238 CA GLN A 16 77.527 -0.389 -9.169 1.00 1.73 C ATOM 239 C GLN A 16 76.841 0.690 -8.328 1.00 1.35 C ATOM 240 O GLN A 16 75.660 0.942 -8.467 1.00 1.17 O ATOM 241 CB GLN A 16 78.099 -1.486 -8.270 1.00 1.74 C ATOM 242 CG GLN A 16 76.991 -2.042 -7.372 1.00 2.16 C ATOM 243 CD GLN A 16 76.402 -3.301 -8.010 1.00 2.30 C ATOM 244 OE1 GLN A 16 75.403 -3.237 -8.700 1.00 3.06 O ATOM 245 NE2 GLN A 16 76.981 -4.454 -7.808 1.00 2.19 N ATOM 0 H GLN A 16 79.611 -0.024 -9.452 1.00 2.04 H new ATOM 0 HA GLN A 16 76.780 -0.779 -9.861 1.00 1.73 H new ATOM 0 HB2 GLN A 16 78.523 -2.285 -8.878 1.00 1.74 H new ATOM 0 HB3 GLN A 16 78.909 -1.085 -7.660 1.00 1.74 H new ATOM 0 HG2 GLN A 16 77.390 -2.274 -6.385 1.00 2.16 H new ATOM 0 HG3 GLN A 16 76.211 -1.293 -7.232 1.00 2.16 H new ATOM 0 HE21 GLN A 16 77.819 -4.509 -7.229 1.00 2.19 H new ATOM 0 HE22 GLN A 16 76.595 -5.299 -8.229 1.00 2.19 H new ATOM 254 N LYS A 17 77.572 1.333 -7.459 1.00 1.41 N ATOM 255 CA LYS A 17 76.960 2.398 -6.615 1.00 1.21 C ATOM 256 C LYS A 17 76.365 3.492 -7.507 1.00 1.08 C ATOM 257 O LYS A 17 75.406 4.145 -7.148 1.00 0.97 O ATOM 258 CB LYS A 17 78.112 2.952 -5.776 1.00 1.52 C ATOM 259 CG LYS A 17 77.995 2.436 -4.340 1.00 2.28 C ATOM 260 CD LYS A 17 79.348 1.884 -3.886 1.00 2.64 C ATOM 261 CE LYS A 17 80.250 3.040 -3.446 1.00 2.74 C ATOM 262 NZ LYS A 17 81.634 2.594 -3.773 1.00 2.91 N ATOM 0 H LYS A 17 78.565 1.167 -7.297 1.00 1.41 H new ATOM 0 HA LYS A 17 76.151 2.021 -5.989 1.00 1.21 H new ATOM 0 HB2 LYS A 17 79.067 2.649 -6.206 1.00 1.52 H new ATOM 0 HB3 LYS A 17 78.090 4.042 -5.785 1.00 1.52 H new ATOM 0 HG2 LYS A 17 77.678 3.241 -3.677 1.00 2.28 H new ATOM 0 HG3 LYS A 17 77.234 1.657 -4.283 1.00 2.28 H new ATOM 0 HD2 LYS A 17 79.209 1.184 -3.063 1.00 2.64 H new ATOM 0 HD3 LYS A 17 79.818 1.331 -4.699 1.00 2.64 H new ATOM 0 HE2 LYS A 17 79.997 3.960 -3.972 1.00 2.74 H new ATOM 0 HE3 LYS A 17 80.142 3.242 -2.380 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 82.311 3.335 -3.500 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 81.849 1.720 -3.253 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 81.709 2.416 -4.795 1.00 2.91 H new ATOM 276 N ASN A 18 76.925 3.693 -8.669 1.00 1.19 N ATOM 277 CA ASN A 18 76.389 4.740 -9.585 1.00 1.13 C ATOM 278 C ASN A 18 74.989 4.348 -10.066 1.00 0.92 C ATOM 279 O ASN A 18 74.196 5.186 -10.449 1.00 0.77 O ATOM 280 CB ASN A 18 77.369 4.784 -10.759 1.00 1.38 C ATOM 281 CG ASN A 18 78.126 6.113 -10.742 1.00 1.81 C ATOM 282 OD1 ASN A 18 77.968 6.905 -9.836 1.00 1.98 O ATOM 283 ND2 ASN A 18 78.950 6.391 -11.715 1.00 2.51 N ATOM 0 H ASN A 18 77.731 3.177 -9.024 1.00 1.19 H new ATOM 0 HA ASN A 18 76.299 5.711 -9.097 1.00 1.13 H new ATOM 0 HB2 ASN A 18 78.071 3.953 -10.692 1.00 1.38 H new ATOM 0 HB3 ASN A 18 76.831 4.672 -11.700 1.00 1.38 H new ATOM 0 HD21 ASN A 18 79.461 7.274 -11.714 1.00 2.51 H new ATOM 0 HD22 ASN A 18 79.083 5.726 -12.477 1.00 2.51 H new ATOM 290 N GLU A 19 74.680 3.081 -10.046 1.00 1.02 N ATOM 291 CA GLU A 19 73.331 2.634 -10.499 1.00 0.98 C ATOM 292 C GLU A 19 72.279 2.985 -9.442 1.00 0.83 C ATOM 293 O GLU A 19 71.254 3.565 -9.739 1.00 0.82 O ATOM 294 CB GLU A 19 73.452 1.117 -10.660 1.00 1.25 C ATOM 295 CG GLU A 19 72.057 0.489 -10.699 1.00 1.54 C ATOM 296 CD GLU A 19 71.309 0.984 -11.938 1.00 2.01 C ATOM 297 OE1 GLU A 19 71.486 0.390 -12.988 1.00 2.60 O ATOM 298 OE2 GLU A 19 70.574 1.949 -11.814 1.00 2.48 O ATOM 0 H GLU A 19 75.303 2.335 -9.736 1.00 1.02 H new ATOM 0 HA GLU A 19 73.021 3.117 -11.426 1.00 0.98 H new ATOM 0 HB2 GLU A 19 73.993 0.881 -11.576 1.00 1.25 H new ATOM 0 HB3 GLU A 19 74.027 0.699 -9.834 1.00 1.25 H new ATOM 0 HG2 GLU A 19 72.136 -0.598 -10.719 1.00 1.54 H new ATOM 0 HG3 GLU A 19 71.503 0.752 -9.798 1.00 1.54 H new ATOM 305 N PHE A 20 72.528 2.635 -8.209 1.00 0.83 N ATOM 306 CA PHE A 20 71.545 2.945 -7.131 1.00 0.78 C ATOM 307 C PHE A 20 71.209 4.440 -7.127 1.00 0.69 C ATOM 308 O PHE A 20 70.091 4.833 -6.860 1.00 0.74 O ATOM 309 CB PHE A 20 72.248 2.551 -5.832 1.00 0.94 C ATOM 310 CG PHE A 20 72.344 1.047 -5.754 1.00 1.20 C ATOM 311 CD1 PHE A 20 71.202 0.263 -5.958 1.00 1.96 C ATOM 312 CD2 PHE A 20 73.572 0.437 -5.476 1.00 2.07 C ATOM 313 CE1 PHE A 20 71.290 -1.133 -5.887 1.00 2.88 C ATOM 314 CE2 PHE A 20 73.660 -0.959 -5.406 1.00 2.93 C ATOM 315 CZ PHE A 20 72.519 -1.743 -5.610 1.00 3.19 C ATOM 0 H PHE A 20 73.370 2.148 -7.901 1.00 0.83 H new ATOM 0 HA PHE A 20 70.604 2.412 -7.267 1.00 0.78 H new ATOM 0 HB2 PHE A 20 73.244 2.993 -5.795 1.00 0.94 H new ATOM 0 HB3 PHE A 20 71.696 2.937 -4.975 1.00 0.94 H new ATOM 0 HD1 PHE A 20 70.254 0.734 -6.170 1.00 1.96 H new ATOM 0 HD2 PHE A 20 74.452 1.042 -5.315 1.00 2.07 H new ATOM 0 HE1 PHE A 20 70.410 -1.739 -6.046 1.00 2.88 H new ATOM 0 HE2 PHE A 20 74.608 -1.430 -5.195 1.00 2.93 H new ATOM 0 HZ PHE A 20 72.587 -2.819 -5.554 1.00 3.19 H new ATOM 325 N LYS A 21 72.168 5.275 -7.416 1.00 0.73 N ATOM 326 CA LYS A 21 71.902 6.743 -7.425 1.00 0.83 C ATOM 327 C LYS A 21 70.772 7.074 -8.404 1.00 0.81 C ATOM 328 O LYS A 21 69.960 7.944 -8.158 1.00 0.97 O ATOM 329 CB LYS A 21 73.213 7.379 -7.887 1.00 1.00 C ATOM 330 CG LYS A 21 73.247 8.848 -7.461 1.00 1.37 C ATOM 331 CD LYS A 21 74.533 9.500 -7.976 1.00 1.81 C ATOM 332 CE LYS A 21 75.546 9.602 -6.832 1.00 2.52 C ATOM 333 NZ LYS A 21 76.861 9.853 -7.492 1.00 3.32 N ATOM 0 H LYS A 21 73.124 5.006 -7.646 1.00 0.73 H new ATOM 0 HA LYS A 21 71.591 7.111 -6.447 1.00 0.83 H new ATOM 0 HB2 LYS A 21 74.060 6.845 -7.456 1.00 1.00 H new ATOM 0 HB3 LYS A 21 73.305 7.302 -8.970 1.00 1.00 H new ATOM 0 HG2 LYS A 21 72.377 9.372 -7.857 1.00 1.37 H new ATOM 0 HG3 LYS A 21 73.198 8.924 -6.375 1.00 1.37 H new ATOM 0 HD2 LYS A 21 74.950 8.912 -8.794 1.00 1.81 H new ATOM 0 HD3 LYS A 21 74.317 10.491 -8.374 1.00 1.81 H new ATOM 0 HE2 LYS A 21 75.288 10.411 -6.149 1.00 2.52 H new ATOM 0 HE3 LYS A 21 75.570 8.684 -6.244 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 77.603 9.934 -6.768 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 77.085 9.063 -8.131 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 76.812 10.737 -8.038 1.00 3.32 H new ATOM 347 N ALA A 22 70.718 6.393 -9.515 1.00 0.78 N ATOM 348 CA ALA A 22 69.643 6.674 -10.511 1.00 0.87 C ATOM 349 C ALA A 22 68.285 6.193 -9.987 1.00 0.81 C ATOM 350 O ALA A 22 67.342 6.953 -9.893 1.00 0.83 O ATOM 351 CB ALA A 22 70.046 5.886 -11.758 1.00 0.97 C ATOM 0 H ALA A 22 71.371 5.654 -9.777 1.00 0.78 H new ATOM 0 HA ALA A 22 69.540 7.740 -10.714 1.00 0.87 H new ATOM 0 HB1 ALA A 22 69.304 6.040 -12.541 1.00 0.97 H new ATOM 0 HB2 ALA A 22 71.019 6.231 -12.108 1.00 0.97 H new ATOM 0 HB3 ALA A 22 70.103 4.825 -11.515 1.00 0.97 H new ATOM 357 N ALA A 23 68.178 4.937 -9.649 1.00 0.80 N ATOM 358 CA ALA A 23 66.880 4.409 -9.137 1.00 0.81 C ATOM 359 C ALA A 23 66.455 5.171 -7.879 1.00 0.74 C ATOM 360 O ALA A 23 65.287 5.426 -7.662 1.00 0.77 O ATOM 361 CB ALA A 23 67.155 2.940 -8.809 1.00 0.89 C ATOM 0 H ALA A 23 68.933 4.253 -9.705 1.00 0.80 H new ATOM 0 HA ALA A 23 66.073 4.522 -9.861 1.00 0.81 H new ATOM 0 HB1 ALA A 23 66.246 2.477 -8.425 1.00 0.89 H new ATOM 0 HB2 ALA A 23 67.474 2.419 -9.712 1.00 0.89 H new ATOM 0 HB3 ALA A 23 67.941 2.876 -8.056 1.00 0.89 H new ATOM 367 N PHE A 24 67.392 5.536 -7.051 1.00 0.71 N ATOM 368 CA PHE A 24 67.040 6.282 -5.808 1.00 0.72 C ATOM 369 C PHE A 24 66.200 7.517 -6.152 1.00 0.71 C ATOM 370 O PHE A 24 65.186 7.779 -5.539 1.00 0.73 O ATOM 371 CB PHE A 24 68.385 6.693 -5.202 1.00 0.82 C ATOM 372 CG PHE A 24 68.176 7.816 -4.214 1.00 1.04 C ATOM 373 CD1 PHE A 24 66.988 7.888 -3.477 1.00 1.81 C ATOM 374 CD2 PHE A 24 69.171 8.785 -4.034 1.00 1.51 C ATOM 375 CE1 PHE A 24 66.794 8.929 -2.562 1.00 2.09 C ATOM 376 CE2 PHE A 24 68.977 9.827 -3.118 1.00 1.88 C ATOM 377 CZ PHE A 24 67.788 9.898 -2.382 1.00 1.85 C ATOM 0 H PHE A 24 68.387 5.351 -7.179 1.00 0.71 H new ATOM 0 HA PHE A 24 66.448 5.682 -5.116 1.00 0.72 H new ATOM 0 HB2 PHE A 24 68.847 5.840 -4.705 1.00 0.82 H new ATOM 0 HB3 PHE A 24 69.068 7.011 -5.990 1.00 0.82 H new ATOM 0 HD1 PHE A 24 66.221 7.140 -3.615 1.00 1.81 H new ATOM 0 HD2 PHE A 24 70.088 8.729 -4.602 1.00 1.51 H new ATOM 0 HE1 PHE A 24 65.877 8.985 -1.994 1.00 2.09 H new ATOM 0 HE2 PHE A 24 69.744 10.575 -2.980 1.00 1.88 H new ATOM 0 HZ PHE A 24 67.638 10.701 -1.675 1.00 1.85 H new ATOM 387 N ASP A 25 66.623 8.279 -7.122 1.00 0.81 N ATOM 388 CA ASP A 25 65.858 9.501 -7.500 1.00 0.97 C ATOM 389 C ASP A 25 64.521 9.122 -8.144 1.00 1.04 C ATOM 390 O ASP A 25 63.668 9.960 -8.358 1.00 1.23 O ATOM 391 CB ASP A 25 66.750 10.227 -8.507 1.00 1.18 C ATOM 392 CG ASP A 25 67.949 10.834 -7.777 1.00 1.57 C ATOM 393 OD1 ASP A 25 67.745 11.401 -6.715 1.00 2.18 O ATOM 394 OD2 ASP A 25 69.049 10.721 -8.291 1.00 1.98 O ATOM 0 H ASP A 25 67.466 8.108 -7.670 1.00 0.81 H new ATOM 0 HA ASP A 25 65.623 10.122 -6.635 1.00 0.97 H new ATOM 0 HB2 ASP A 25 67.091 9.532 -9.275 1.00 1.18 H new ATOM 0 HB3 ASP A 25 66.184 11.009 -9.013 1.00 1.18 H new ATOM 399 N ILE A 26 64.331 7.870 -8.459 1.00 0.99 N ATOM 400 CA ILE A 26 63.048 7.453 -9.094 1.00 1.18 C ATOM 401 C ILE A 26 61.981 7.172 -8.029 1.00 1.09 C ATOM 402 O ILE A 26 60.815 7.457 -8.220 1.00 1.23 O ATOM 403 CB ILE A 26 63.387 6.183 -9.866 1.00 1.38 C ATOM 404 CG1 ILE A 26 64.354 6.537 -11.005 1.00 1.55 C ATOM 405 CG2 ILE A 26 62.100 5.585 -10.437 1.00 1.60 C ATOM 406 CD1 ILE A 26 64.324 5.446 -12.077 1.00 1.61 C ATOM 0 H ILE A 26 65.005 7.120 -8.305 1.00 0.99 H new ATOM 0 HA ILE A 26 62.640 8.229 -9.741 1.00 1.18 H new ATOM 0 HB ILE A 26 63.857 5.454 -9.206 1.00 1.38 H new ATOM 0 HG12 ILE A 26 64.077 7.496 -11.443 1.00 1.55 H new ATOM 0 HG13 ILE A 26 65.365 6.646 -10.613 1.00 1.55 H new ATOM 0 HG21 ILE A 26 62.335 4.676 -10.991 1.00 1.60 H new ATOM 0 HG22 ILE A 26 61.417 5.347 -9.622 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.630 6.306 -11.106 1.00 1.60 H new ATOM 0 HD11 ILE A 26 65.013 5.706 -12.880 1.00 1.61 H new ATOM 0 HD12 ILE A 26 64.623 4.495 -11.637 1.00 1.61 H new ATOM 0 HD13 ILE A 26 63.315 5.358 -12.479 1.00 1.61 H new ATOM 418 N PHE A 27 62.363 6.614 -6.911 1.00 0.94 N ATOM 419 CA PHE A 27 61.360 6.320 -5.847 1.00 0.95 C ATOM 420 C PHE A 27 60.951 7.610 -5.132 1.00 0.79 C ATOM 421 O PHE A 27 59.927 7.672 -4.480 1.00 0.87 O ATOM 422 CB PHE A 27 62.077 5.377 -4.883 1.00 1.05 C ATOM 423 CG PHE A 27 62.772 4.290 -5.668 1.00 1.28 C ATOM 424 CD1 PHE A 27 62.030 3.454 -6.511 1.00 1.97 C ATOM 425 CD2 PHE A 27 64.157 4.121 -5.556 1.00 1.67 C ATOM 426 CE1 PHE A 27 62.673 2.449 -7.242 1.00 2.24 C ATOM 427 CE2 PHE A 27 64.800 3.115 -6.287 1.00 1.91 C ATOM 428 CZ PHE A 27 64.058 2.279 -7.130 1.00 1.91 C ATOM 0 H PHE A 27 63.323 6.350 -6.689 1.00 0.94 H new ATOM 0 HA PHE A 27 60.448 5.879 -6.249 1.00 0.95 H new ATOM 0 HB2 PHE A 27 62.802 5.931 -4.287 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.362 4.938 -4.187 1.00 1.05 H new ATOM 0 HD1 PHE A 27 60.961 3.585 -6.597 1.00 1.97 H new ATOM 0 HD2 PHE A 27 64.729 4.766 -4.906 1.00 1.67 H new ATOM 0 HE1 PHE A 27 62.101 1.804 -7.893 1.00 2.24 H new ATOM 0 HE2 PHE A 27 65.869 2.984 -6.201 1.00 1.91 H new ATOM 0 HZ PHE A 27 64.554 1.503 -7.694 1.00 1.91 H new ATOM 438 N VAL A 28 61.747 8.639 -5.243 1.00 0.76 N ATOM 439 CA VAL A 28 61.412 9.919 -4.565 1.00 0.78 C ATOM 440 C VAL A 28 60.769 10.899 -5.552 1.00 0.97 C ATOM 441 O VAL A 28 60.733 12.091 -5.319 1.00 1.39 O ATOM 442 CB VAL A 28 62.756 10.455 -4.082 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.388 9.455 -3.112 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.687 10.656 -5.281 1.00 1.34 C ATOM 0 H VAL A 28 62.617 8.646 -5.776 1.00 0.76 H new ATOM 0 HA VAL A 28 60.699 9.784 -3.752 1.00 0.78 H new ATOM 0 HB VAL A 28 62.603 11.407 -3.574 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.348 9.839 -2.768 1.00 1.33 H new ATOM 0 HG12 VAL A 28 62.727 9.310 -2.257 1.00 1.33 H new ATOM 0 HG13 VAL A 28 63.539 8.502 -3.619 1.00 1.33 H new ATOM 0 HG21 VAL A 28 64.647 11.039 -4.936 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.838 9.703 -5.788 1.00 1.34 H new ATOM 0 HG23 VAL A 28 63.240 11.369 -5.973 1.00 1.34 H new ATOM 454 N LEU A 29 60.262 10.412 -6.651 1.00 1.11 N ATOM 455 CA LEU A 29 59.626 11.325 -7.643 1.00 1.39 C ATOM 456 C LEU A 29 58.505 12.132 -6.981 1.00 1.56 C ATOM 457 O LEU A 29 58.268 13.275 -7.319 1.00 1.98 O ATOM 458 CB LEU A 29 59.056 10.406 -8.723 1.00 1.45 C ATOM 459 CG LEU A 29 59.618 10.812 -10.085 1.00 1.71 C ATOM 460 CD1 LEU A 29 61.138 10.646 -10.078 1.00 2.28 C ATOM 461 CD2 LEU A 29 59.013 9.921 -11.171 1.00 2.41 C ATOM 0 H LEU A 29 60.260 9.424 -6.905 1.00 1.11 H new ATOM 0 HA LEU A 29 60.336 12.044 -8.052 1.00 1.39 H new ATOM 0 HB2 LEU A 29 59.313 9.369 -8.506 1.00 1.45 H new ATOM 0 HB3 LEU A 29 57.968 10.470 -8.733 1.00 1.45 H new ATOM 0 HG LEU A 29 59.367 11.853 -10.287 1.00 1.71 H new ATOM 0 HD11 LEU A 29 61.540 10.935 -11.049 1.00 2.28 H new ATOM 0 HD12 LEU A 29 61.570 11.280 -9.303 1.00 2.28 H new ATOM 0 HD13 LEU A 29 61.389 9.605 -9.877 1.00 2.28 H new ATOM 0 HD21 LEU A 29 59.413 10.210 -12.143 1.00 2.41 H new ATOM 0 HD22 LEU A 29 59.265 8.880 -10.970 1.00 2.41 H new ATOM 0 HD23 LEU A 29 57.929 10.038 -11.175 1.00 2.41 H new ATOM 473 N GLY A 30 57.818 11.548 -6.039 1.00 1.92 N ATOM 474 CA GLY A 30 56.714 12.283 -5.356 1.00 2.16 C ATOM 475 C GLY A 30 57.037 12.416 -3.866 1.00 1.95 C ATOM 476 O GLY A 30 56.189 12.759 -3.065 1.00 2.01 O ATOM 0 H GLY A 30 57.972 10.594 -5.712 1.00 1.92 H new ATOM 0 HA2 GLY A 30 56.589 13.270 -5.802 1.00 2.16 H new ATOM 0 HA3 GLY A 30 55.772 11.752 -5.489 1.00 2.16 H new ATOM 480 N ALA A 31 58.256 12.144 -3.488 1.00 1.94 N ATOM 481 CA ALA A 31 58.635 12.251 -2.049 1.00 1.87 C ATOM 482 C ALA A 31 58.444 13.687 -1.554 1.00 2.03 C ATOM 483 O ALA A 31 57.891 14.524 -2.241 1.00 2.28 O ATOM 484 CB ALA A 31 60.112 11.858 -2.000 1.00 1.50 C ATOM 0 H ALA A 31 59.007 11.852 -4.113 1.00 1.94 H new ATOM 0 HA ALA A 31 58.021 11.614 -1.412 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.469 11.911 -0.971 1.00 1.50 H new ATOM 0 HB2 ALA A 31 60.230 10.841 -2.373 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.691 12.542 -2.621 1.00 1.50 H new ATOM 490 N GLU A 32 58.899 13.979 -0.365 1.00 2.22 N ATOM 491 CA GLU A 32 58.744 15.360 0.174 1.00 2.52 C ATOM 492 C GLU A 32 60.106 16.056 0.241 1.00 2.19 C ATOM 493 O GLU A 32 60.193 17.267 0.268 1.00 2.44 O ATOM 494 CB GLU A 32 58.167 15.175 1.579 1.00 3.02 C ATOM 495 CG GLU A 32 56.718 14.692 1.479 1.00 3.65 C ATOM 496 CD GLU A 32 55.809 15.873 1.135 1.00 4.03 C ATOM 497 OE1 GLU A 32 56.122 16.582 0.192 1.00 4.40 O ATOM 498 OE2 GLU A 32 54.814 16.050 1.820 1.00 4.34 O ATOM 0 H GLU A 32 59.371 13.321 0.255 1.00 2.22 H new ATOM 0 HA GLU A 32 58.101 15.978 -0.452 1.00 2.52 H new ATOM 0 HB2 GLU A 32 58.764 14.453 2.136 1.00 3.02 H new ATOM 0 HB3 GLU A 32 58.210 16.116 2.128 1.00 3.02 H new ATOM 0 HG2 GLU A 32 56.633 13.919 0.715 1.00 3.65 H new ATOM 0 HG3 GLU A 32 56.407 14.243 2.422 1.00 3.65 H new ATOM 505 N ASP A 33 61.171 15.301 0.268 1.00 1.88 N ATOM 506 CA ASP A 33 62.525 15.923 0.334 1.00 1.82 C ATOM 507 C ASP A 33 63.530 15.093 -0.470 1.00 1.49 C ATOM 508 O ASP A 33 64.725 15.302 -0.392 1.00 1.70 O ATOM 509 CB ASP A 33 62.891 15.916 1.819 1.00 2.02 C ATOM 510 CG ASP A 33 63.076 14.473 2.291 1.00 2.43 C ATOM 511 OD1 ASP A 33 62.262 13.642 1.924 1.00 2.98 O ATOM 512 OD2 ASP A 33 64.029 14.223 3.010 1.00 2.79 O ATOM 0 H ASP A 33 61.162 14.281 0.247 1.00 1.88 H new ATOM 0 HA ASP A 33 62.538 16.929 -0.085 1.00 1.82 H new ATOM 0 HB2 ASP A 33 63.807 16.483 1.981 1.00 2.02 H new ATOM 0 HB3 ASP A 33 62.108 16.402 2.400 1.00 2.02 H new ATOM 517 N GLY A 34 63.056 14.153 -1.240 1.00 1.25 N ATOM 518 CA GLY A 34 63.982 13.309 -2.046 1.00 1.06 C ATOM 519 C GLY A 34 64.347 12.053 -1.253 1.00 0.97 C ATOM 520 O GLY A 34 65.468 11.586 -1.289 1.00 1.19 O ATOM 0 H GLY A 34 62.066 13.933 -1.346 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.511 13.032 -2.989 1.00 1.06 H new ATOM 0 HA3 GLY A 34 64.883 13.871 -2.292 1.00 1.06 H new ATOM 524 N CYS A 35 63.406 11.503 -0.538 1.00 0.83 N ATOM 525 CA CYS A 35 63.693 10.275 0.258 1.00 0.79 C ATOM 526 C CYS A 35 62.842 9.110 -0.253 1.00 0.72 C ATOM 527 O CYS A 35 61.857 9.304 -0.937 1.00 0.75 O ATOM 528 CB CYS A 35 63.308 10.633 1.693 1.00 0.83 C ATOM 529 SG CYS A 35 64.750 11.306 2.555 1.00 1.87 S ATOM 0 H CYS A 35 62.449 11.850 -0.470 1.00 0.83 H new ATOM 0 HA CYS A 35 64.736 9.966 0.184 1.00 0.79 H new ATOM 0 HB2 CYS A 35 62.498 11.363 1.692 1.00 0.83 H new ATOM 0 HB3 CYS A 35 62.940 9.749 2.213 1.00 0.83 H new ATOM 0 HG CYS A 35 64.499 12.523 2.936 1.00 1.87 H new ATOM 535 N ILE A 36 63.214 7.902 0.071 1.00 0.68 N ATOM 536 CA ILE A 36 62.421 6.727 -0.401 1.00 0.69 C ATOM 537 C ILE A 36 61.637 6.124 0.769 1.00 0.78 C ATOM 538 O ILE A 36 61.962 5.065 1.267 1.00 0.91 O ATOM 539 CB ILE A 36 63.443 5.713 -0.941 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.684 6.436 -1.482 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.806 4.907 -2.075 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.709 5.404 -1.955 1.00 0.76 C ATOM 0 H ILE A 36 64.030 7.676 0.640 1.00 0.68 H new ATOM 0 HA ILE A 36 61.700 7.008 -1.169 1.00 0.69 H new ATOM 0 HB ILE A 36 63.741 5.052 -0.128 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.405 7.092 -2.307 1.00 0.65 H new ATOM 0 HG13 ILE A 36 65.118 7.066 -0.706 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.528 4.187 -2.460 1.00 0.65 H new ATOM 0 HG22 ILE A 36 61.931 4.377 -1.698 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.504 5.582 -2.876 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.591 5.917 -2.339 1.00 0.76 H new ATOM 0 HD12 ILE A 36 65.996 4.766 -1.119 1.00 0.76 H new ATOM 0 HD13 ILE A 36 65.272 4.792 -2.744 1.00 0.76 H new ATOM 554 N SER A 37 60.610 6.797 1.215 1.00 0.79 N ATOM 555 CA SER A 37 59.805 6.271 2.357 1.00 0.91 C ATOM 556 C SER A 37 59.428 4.806 2.117 1.00 0.85 C ATOM 557 O SER A 37 59.256 4.374 0.994 1.00 0.92 O ATOM 558 CB SER A 37 58.554 7.147 2.391 1.00 1.09 C ATOM 559 OG SER A 37 57.944 7.143 1.107 1.00 1.94 O ATOM 0 H SER A 37 60.293 7.690 0.837 1.00 0.79 H new ATOM 0 HA SER A 37 60.355 6.303 3.298 1.00 0.91 H new ATOM 0 HB2 SER A 37 57.855 6.774 3.140 1.00 1.09 H new ATOM 0 HB3 SER A 37 58.816 8.165 2.679 1.00 1.09 H new ATOM 0 HG SER A 37 57.140 7.703 1.125 1.00 1.94 H new ATOM 565 N THR A 38 59.294 4.039 3.167 1.00 0.88 N ATOM 566 CA THR A 38 58.925 2.603 3.002 1.00 1.02 C ATOM 567 C THR A 38 57.649 2.478 2.167 1.00 1.13 C ATOM 568 O THR A 38 57.461 1.521 1.441 1.00 1.48 O ATOM 569 CB THR A 38 58.687 2.090 4.421 1.00 1.12 C ATOM 570 OG1 THR A 38 58.276 0.732 4.370 1.00 1.47 O ATOM 571 CG2 THR A 38 57.601 2.930 5.087 1.00 1.25 C ATOM 0 H THR A 38 59.424 4.345 4.131 1.00 0.88 H new ATOM 0 HA THR A 38 59.699 2.034 2.487 1.00 1.02 H new ATOM 0 HB THR A 38 59.609 2.167 4.997 1.00 1.12 H new ATOM 0 HG1 THR A 38 57.826 0.495 5.208 1.00 1.47 H new ATOM 0 HG21 THR A 38 57.429 2.566 6.100 1.00 1.25 H new ATOM 0 HG22 THR A 38 57.919 3.972 5.125 1.00 1.25 H new ATOM 0 HG23 THR A 38 56.678 2.853 4.512 1.00 1.25 H new ATOM 579 N LYS A 39 56.770 3.438 2.263 1.00 1.09 N ATOM 580 CA LYS A 39 55.506 3.374 1.475 1.00 1.33 C ATOM 581 C LYS A 39 55.820 3.163 -0.008 1.00 1.20 C ATOM 582 O LYS A 39 55.158 2.407 -0.692 1.00 1.45 O ATOM 583 CB LYS A 39 54.833 4.728 1.693 1.00 1.57 C ATOM 584 CG LYS A 39 53.315 4.543 1.730 1.00 2.27 C ATOM 585 CD LYS A 39 52.798 4.840 3.138 1.00 2.86 C ATOM 586 CE LYS A 39 52.461 3.526 3.847 1.00 3.52 C ATOM 587 NZ LYS A 39 53.737 3.094 4.482 1.00 4.37 N ATOM 0 H LYS A 39 56.872 4.264 2.853 1.00 1.09 H new ATOM 0 HA LYS A 39 54.867 2.548 1.786 1.00 1.33 H new ATOM 0 HB2 LYS A 39 55.179 5.172 2.627 1.00 1.57 H new ATOM 0 HB3 LYS A 39 55.107 5.415 0.893 1.00 1.57 H new ATOM 0 HG2 LYS A 39 52.839 5.208 1.009 1.00 2.27 H new ATOM 0 HG3 LYS A 39 53.055 3.524 1.443 1.00 2.27 H new ATOM 0 HD2 LYS A 39 53.550 5.389 3.705 1.00 2.86 H new ATOM 0 HD3 LYS A 39 51.913 5.474 3.086 1.00 2.86 H new ATOM 0 HE2 LYS A 39 51.678 3.669 4.592 1.00 3.52 H new ATOM 0 HE3 LYS A 39 52.098 2.778 3.142 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 53.944 2.111 4.211 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 54.510 3.712 4.162 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 53.649 3.157 5.516 1.00 4.37 H new ATOM 601 N GLU A 40 56.823 3.827 -0.511 1.00 0.96 N ATOM 602 CA GLU A 40 57.179 3.667 -1.950 1.00 0.95 C ATOM 603 C GLU A 40 58.401 2.754 -2.093 1.00 0.84 C ATOM 604 O GLU A 40 59.307 3.028 -2.854 1.00 0.95 O ATOM 605 CB GLU A 40 57.505 5.078 -2.436 1.00 1.08 C ATOM 606 CG GLU A 40 56.674 5.392 -3.682 1.00 1.33 C ATOM 607 CD GLU A 40 55.701 6.532 -3.371 1.00 1.85 C ATOM 608 OE1 GLU A 40 55.466 6.781 -2.201 1.00 2.70 O ATOM 609 OE2 GLU A 40 55.209 7.135 -4.309 1.00 1.99 O ATOM 0 H GLU A 40 57.413 4.474 0.012 1.00 0.96 H new ATOM 0 HA GLU A 40 56.374 3.213 -2.527 1.00 0.95 H new ATOM 0 HB2 GLU A 40 57.291 5.803 -1.651 1.00 1.08 H new ATOM 0 HB3 GLU A 40 58.568 5.159 -2.664 1.00 1.08 H new ATOM 0 HG2 GLU A 40 57.328 5.673 -4.507 1.00 1.33 H new ATOM 0 HG3 GLU A 40 56.124 4.506 -3.998 1.00 1.33 H new ATOM 616 N LEU A 41 58.430 1.671 -1.367 1.00 0.81 N ATOM 617 CA LEU A 41 59.591 0.741 -1.461 1.00 0.75 C ATOM 618 C LEU A 41 59.115 -0.654 -1.876 1.00 0.77 C ATOM 619 O LEU A 41 59.775 -1.348 -2.624 1.00 0.77 O ATOM 620 CB LEU A 41 60.192 0.712 -0.056 1.00 0.82 C ATOM 621 CG LEU A 41 61.600 1.306 -0.093 1.00 0.89 C ATOM 622 CD1 LEU A 41 62.239 1.192 1.292 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.446 0.539 -1.111 1.00 1.20 C ATOM 0 H LEU A 41 57.700 1.389 -0.713 1.00 0.81 H new ATOM 0 HA LEU A 41 60.320 1.061 -2.205 1.00 0.75 H new ATOM 0 HB2 LEU A 41 59.564 1.279 0.632 1.00 0.82 H new ATOM 0 HB3 LEU A 41 60.227 -0.312 0.315 1.00 0.82 H new ATOM 0 HG LEU A 41 61.546 2.356 -0.381 1.00 0.89 H new ATOM 0 HD11 LEU A 41 63.243 1.616 1.265 1.00 1.10 H new ATOM 0 HD12 LEU A 41 61.635 1.736 2.018 1.00 1.10 H new ATOM 0 HD13 LEU A 41 62.295 0.143 1.581 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.451 0.960 -1.140 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.501 -0.510 -0.822 1.00 1.20 H new ATOM 0 HD23 LEU A 41 61.990 0.620 -2.098 1.00 1.20 H new ATOM 635 N GLY A 42 57.972 -1.070 -1.400 1.00 0.88 N ATOM 636 CA GLY A 42 57.458 -2.416 -1.776 1.00 1.02 C ATOM 637 C GLY A 42 57.476 -2.552 -3.297 1.00 0.99 C ATOM 638 O GLY A 42 58.175 -3.378 -3.849 1.00 1.11 O ATOM 0 H GLY A 42 57.374 -0.537 -0.769 1.00 0.88 H new ATOM 0 HA2 GLY A 42 58.073 -3.193 -1.322 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.444 -2.550 -1.399 1.00 1.02 H new ATOM 642 N LYS A 43 56.719 -1.739 -3.982 1.00 0.91 N ATOM 643 CA LYS A 43 56.702 -1.816 -5.470 1.00 1.00 C ATOM 644 C LYS A 43 58.110 -1.564 -6.014 1.00 0.84 C ATOM 645 O LYS A 43 58.469 -2.031 -7.076 1.00 0.89 O ATOM 646 CB LYS A 43 55.747 -0.708 -5.913 1.00 1.12 C ATOM 647 CG LYS A 43 54.447 -0.805 -5.112 1.00 1.32 C ATOM 648 CD LYS A 43 53.281 -0.315 -5.973 1.00 1.85 C ATOM 649 CE LYS A 43 52.785 -1.460 -6.858 1.00 2.24 C ATOM 650 NZ LYS A 43 51.339 -1.599 -6.531 1.00 2.80 N ATOM 0 H LYS A 43 56.113 -1.026 -3.576 1.00 0.91 H new ATOM 0 HA LYS A 43 56.384 -2.792 -5.836 1.00 1.00 H new ATOM 0 HB2 LYS A 43 56.209 0.267 -5.760 1.00 1.12 H new ATOM 0 HB3 LYS A 43 55.538 -0.798 -6.979 1.00 1.12 H new ATOM 0 HG2 LYS A 43 54.275 -1.835 -4.800 1.00 1.32 H new ATOM 0 HG3 LYS A 43 54.520 -0.205 -4.205 1.00 1.32 H new ATOM 0 HD2 LYS A 43 52.472 0.045 -5.338 1.00 1.85 H new ATOM 0 HD3 LYS A 43 53.599 0.525 -6.591 1.00 1.85 H new ATOM 0 HE2 LYS A 43 52.931 -1.235 -7.914 1.00 2.24 H new ATOM 0 HE3 LYS A 43 53.327 -2.383 -6.651 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 50.927 -2.366 -7.099 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 51.231 -1.820 -5.520 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 50.848 -0.708 -6.745 1.00 2.80 H new ATOM 664 N VAL A 44 58.912 -0.834 -5.286 1.00 0.75 N ATOM 665 CA VAL A 44 60.300 -0.558 -5.755 1.00 0.68 C ATOM 666 C VAL A 44 61.129 -1.842 -5.695 1.00 0.68 C ATOM 667 O VAL A 44 61.729 -2.252 -6.667 1.00 0.76 O ATOM 668 CB VAL A 44 60.851 0.484 -4.782 1.00 0.72 C ATOM 669 CG1 VAL A 44 62.338 0.709 -5.062 1.00 1.10 C ATOM 670 CG2 VAL A 44 60.094 1.800 -4.968 1.00 1.70 C ATOM 0 H VAL A 44 58.666 -0.418 -4.388 1.00 0.75 H new ATOM 0 HA VAL A 44 60.330 -0.202 -6.785 1.00 0.68 H new ATOM 0 HB VAL A 44 60.724 0.130 -3.759 1.00 0.72 H new ATOM 0 HG11 VAL A 44 62.731 1.452 -4.368 1.00 1.10 H new ATOM 0 HG12 VAL A 44 62.878 -0.229 -4.933 1.00 1.10 H new ATOM 0 HG13 VAL A 44 62.466 1.064 -6.085 1.00 1.10 H new ATOM 0 HG21 VAL A 44 60.485 2.545 -4.275 1.00 1.70 H new ATOM 0 HG22 VAL A 44 60.223 2.153 -5.991 1.00 1.70 H new ATOM 0 HG23 VAL A 44 59.034 1.641 -4.770 1.00 1.70 H new ATOM 680 N MET A 45 61.158 -2.485 -4.558 1.00 0.79 N ATOM 681 CA MET A 45 61.941 -3.747 -4.440 1.00 0.99 C ATOM 682 C MET A 45 61.471 -4.742 -5.502 1.00 1.03 C ATOM 683 O MET A 45 62.225 -5.576 -5.965 1.00 1.16 O ATOM 684 CB MET A 45 61.637 -4.271 -3.035 1.00 1.26 C ATOM 685 CG MET A 45 62.555 -3.582 -2.023 1.00 1.54 C ATOM 686 SD MET A 45 63.844 -4.737 -1.492 1.00 2.11 S ATOM 687 CE MET A 45 65.218 -3.968 -2.383 1.00 1.74 C ATOM 0 H MET A 45 60.675 -2.191 -3.709 1.00 0.79 H new ATOM 0 HA MET A 45 63.010 -3.596 -4.590 1.00 0.99 H new ATOM 0 HB2 MET A 45 60.594 -4.082 -2.783 1.00 1.26 H new ATOM 0 HB3 MET A 45 61.783 -5.351 -2.998 1.00 1.26 H new ATOM 0 HG2 MET A 45 63.007 -2.697 -2.470 1.00 1.54 H new ATOM 0 HG3 MET A 45 61.977 -3.245 -1.163 1.00 1.54 H new ATOM 0 HE1 MET A 45 66.061 -4.658 -2.418 1.00 1.74 H new ATOM 0 HE2 MET A 45 64.904 -3.727 -3.398 1.00 1.74 H new ATOM 0 HE3 MET A 45 65.519 -3.055 -1.870 1.00 1.74 H new ATOM 697 N ARG A 46 60.230 -4.655 -5.897 1.00 1.05 N ATOM 698 CA ARG A 46 59.711 -5.590 -6.936 1.00 1.22 C ATOM 699 C ARG A 46 60.469 -5.380 -8.249 1.00 1.26 C ATOM 700 O ARG A 46 60.931 -6.318 -8.868 1.00 1.51 O ATOM 701 CB ARG A 46 58.236 -5.221 -7.102 1.00 1.28 C ATOM 702 CG ARG A 46 57.439 -5.748 -5.907 1.00 1.46 C ATOM 703 CD ARG A 46 56.030 -5.150 -5.927 1.00 1.98 C ATOM 704 NE ARG A 46 55.124 -6.307 -6.173 1.00 2.34 N ATOM 705 CZ ARG A 46 53.833 -6.168 -6.032 1.00 2.82 C ATOM 706 NH1 ARG A 46 53.291 -6.278 -4.850 1.00 3.26 N ATOM 707 NH2 ARG A 46 53.086 -5.919 -7.073 1.00 3.34 N ATOM 0 H ARG A 46 59.553 -3.977 -5.546 1.00 1.05 H new ATOM 0 HA ARG A 46 59.837 -6.636 -6.656 1.00 1.22 H new ATOM 0 HB2 ARG A 46 58.127 -4.139 -7.176 1.00 1.28 H new ATOM 0 HB3 ARG A 46 57.846 -5.645 -8.028 1.00 1.28 H new ATOM 0 HG2 ARG A 46 57.384 -6.836 -5.945 1.00 1.46 H new ATOM 0 HG3 ARG A 46 57.943 -5.486 -4.977 1.00 1.46 H new ATOM 0 HD2 ARG A 46 55.796 -4.659 -4.982 1.00 1.98 H new ATOM 0 HD3 ARG A 46 55.931 -4.398 -6.710 1.00 1.98 H new ATOM 0 HE ARG A 46 55.512 -7.208 -6.452 1.00 2.34 H new ATOM 0 HH11 ARG A 46 53.876 -6.472 -4.037 1.00 3.26 H new ATOM 0 HH12 ARG A 46 52.283 -6.170 -4.739 1.00 3.26 H new ATOM 0 HH21 ARG A 46 53.510 -5.833 -7.996 1.00 3.34 H new ATOM 0 HH22 ARG A 46 52.078 -5.810 -6.963 1.00 3.34 H new ATOM 721 N MET A 47 60.606 -4.153 -8.674 1.00 1.11 N ATOM 722 CA MET A 47 61.339 -3.882 -9.943 1.00 1.26 C ATOM 723 C MET A 47 62.846 -3.832 -9.676 1.00 1.19 C ATOM 724 O MET A 47 63.649 -4.165 -10.525 1.00 1.31 O ATOM 725 CB MET A 47 60.826 -2.520 -10.417 1.00 1.28 C ATOM 726 CG MET A 47 61.431 -1.412 -9.552 1.00 1.46 C ATOM 727 SD MET A 47 60.960 0.202 -10.223 1.00 1.99 S ATOM 728 CE MET A 47 62.563 0.621 -10.949 1.00 2.19 C ATOM 0 H MET A 47 60.242 -3.328 -8.198 1.00 1.11 H new ATOM 0 HA MET A 47 61.175 -4.657 -10.692 1.00 1.26 H new ATOM 0 HB2 MET A 47 61.092 -2.364 -11.463 1.00 1.28 H new ATOM 0 HB3 MET A 47 59.738 -2.489 -10.356 1.00 1.28 H new ATOM 0 HG2 MET A 47 61.081 -1.507 -8.524 1.00 1.46 H new ATOM 0 HG3 MET A 47 62.517 -1.506 -9.529 1.00 1.46 H new ATOM 0 HE1 MET A 47 62.502 1.599 -11.427 1.00 2.19 H new ATOM 0 HE2 MET A 47 63.321 0.647 -10.166 1.00 2.19 H new ATOM 0 HE3 MET A 47 62.833 -0.130 -11.692 1.00 2.19 H new ATOM 738 N LEU A 48 63.233 -3.422 -8.498 1.00 1.09 N ATOM 739 CA LEU A 48 64.687 -3.353 -8.171 1.00 1.18 C ATOM 740 C LEU A 48 65.308 -4.750 -8.242 1.00 1.51 C ATOM 741 O LEU A 48 66.470 -4.910 -8.556 1.00 1.89 O ATOM 742 CB LEU A 48 64.748 -2.816 -6.740 1.00 1.18 C ATOM 743 CG LEU A 48 65.364 -1.415 -6.741 1.00 1.35 C ATOM 744 CD1 LEU A 48 65.552 -0.941 -5.299 1.00 2.05 C ATOM 745 CD2 LEU A 48 66.722 -1.458 -7.444 1.00 1.70 C ATOM 0 H LEU A 48 62.606 -3.132 -7.748 1.00 1.09 H new ATOM 0 HA LEU A 48 65.237 -2.721 -8.868 1.00 1.18 H new ATOM 0 HB2 LEU A 48 63.747 -2.783 -6.311 1.00 1.18 H new ATOM 0 HB3 LEU A 48 65.341 -3.484 -6.115 1.00 1.18 H new ATOM 0 HG LEU A 48 64.703 -0.726 -7.267 1.00 1.35 H new ATOM 0 HD11 LEU A 48 65.991 0.057 -5.298 1.00 2.05 H new ATOM 0 HD12 LEU A 48 64.585 -0.913 -4.796 1.00 2.05 H new ATOM 0 HD13 LEU A 48 66.214 -1.629 -4.773 1.00 2.05 H new ATOM 0 HD21 LEU A 48 67.162 -0.461 -7.446 1.00 1.70 H new ATOM 0 HD22 LEU A 48 67.383 -2.146 -6.917 1.00 1.70 H new ATOM 0 HD23 LEU A 48 66.589 -1.798 -8.471 1.00 1.70 H new ATOM 757 N GLY A 49 64.537 -5.766 -7.956 1.00 1.56 N ATOM 758 CA GLY A 49 65.082 -7.152 -8.012 1.00 1.97 C ATOM 759 C GLY A 49 64.782 -7.892 -6.704 1.00 1.69 C ATOM 760 O GLY A 49 65.420 -8.874 -6.381 1.00 1.87 O ATOM 0 H GLY A 49 63.556 -5.695 -7.687 1.00 1.56 H new ATOM 0 HA2 GLY A 49 64.642 -7.690 -8.852 1.00 1.97 H new ATOM 0 HA3 GLY A 49 66.158 -7.121 -8.182 1.00 1.97 H new ATOM 764 N GLN A 50 63.820 -7.436 -5.946 1.00 1.38 N ATOM 765 CA GLN A 50 63.496 -8.129 -4.664 1.00 1.26 C ATOM 766 C GLN A 50 61.995 -8.418 -4.575 1.00 1.19 C ATOM 767 O GLN A 50 61.231 -8.066 -5.451 1.00 1.25 O ATOM 768 CB GLN A 50 63.917 -7.154 -3.566 1.00 1.39 C ATOM 769 CG GLN A 50 65.436 -6.983 -3.589 1.00 1.69 C ATOM 770 CD GLN A 50 65.804 -5.846 -4.542 1.00 2.12 C ATOM 771 OE1 GLN A 50 64.947 -5.288 -5.196 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.051 -5.478 -4.649 1.00 2.76 N ATOM 0 H GLN A 50 63.247 -6.619 -6.157 1.00 1.38 H new ATOM 0 HA GLN A 50 64.008 -9.088 -4.578 1.00 1.26 H new ATOM 0 HB2 GLN A 50 63.430 -6.190 -3.715 1.00 1.39 H new ATOM 0 HB3 GLN A 50 63.597 -7.526 -2.593 1.00 1.39 H new ATOM 0 HG2 GLN A 50 65.804 -6.765 -2.586 1.00 1.69 H new ATOM 0 HG3 GLN A 50 65.913 -7.909 -3.909 1.00 1.69 H new ATOM 0 HE21 GLN A 50 67.770 -5.948 -4.099 1.00 2.76 H new ATOM 0 HE22 GLN A 50 67.307 -4.721 -5.283 1.00 2.76 H new ATOM 781 N ASN A 51 61.569 -9.056 -3.517 1.00 1.22 N ATOM 782 CA ASN A 51 60.119 -9.368 -3.363 1.00 1.29 C ATOM 783 C ASN A 51 59.747 -9.408 -1.878 1.00 1.25 C ATOM 784 O ASN A 51 59.218 -10.390 -1.396 1.00 1.41 O ATOM 785 CB ASN A 51 59.941 -10.748 -3.998 1.00 1.54 C ATOM 786 CG ASN A 51 58.596 -10.805 -4.726 1.00 1.88 C ATOM 787 OD1 ASN A 51 58.480 -10.353 -5.847 1.00 2.25 O ATOM 788 ND2 ASN A 51 57.568 -11.345 -4.132 1.00 2.57 N ATOM 0 H ASN A 51 62.164 -9.375 -2.752 1.00 1.22 H new ATOM 0 HA ASN A 51 59.481 -8.619 -3.833 1.00 1.29 H new ATOM 0 HB2 ASN A 51 60.754 -10.946 -4.697 1.00 1.54 H new ATOM 0 HB3 ASN A 51 59.985 -11.521 -3.231 1.00 1.54 H new ATOM 0 HD21 ASN A 51 56.667 -11.387 -4.609 1.00 2.57 H new ATOM 0 HD22 ASN A 51 57.665 -11.725 -3.190 1.00 2.57 H new ATOM 795 N PRO A 52 60.042 -8.332 -1.202 1.00 1.15 N ATOM 796 CA PRO A 52 59.742 -8.234 0.248 1.00 1.20 C ATOM 797 C PRO A 52 58.237 -8.046 0.474 1.00 1.33 C ATOM 798 O PRO A 52 57.494 -7.753 -0.442 1.00 1.45 O ATOM 799 CB PRO A 52 60.518 -6.997 0.690 1.00 1.19 C ATOM 800 CG PRO A 52 60.670 -6.169 -0.549 1.00 1.20 C ATOM 801 CD PRO A 52 60.679 -7.116 -1.721 1.00 1.14 C ATOM 0 HA PRO A 52 60.021 -9.128 0.805 1.00 1.20 H new ATOM 0 HB2 PRO A 52 59.981 -6.451 1.466 1.00 1.19 H new ATOM 0 HB3 PRO A 52 61.489 -7.268 1.105 1.00 1.19 H new ATOM 0 HG2 PRO A 52 59.851 -5.455 -0.638 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.594 -5.591 -0.514 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.128 -6.708 -2.568 1.00 1.14 H new ATOM 0 HD3 PRO A 52 61.694 -7.314 -2.066 1.00 1.14 H new ATOM 809 N THR A 53 57.784 -8.211 1.687 1.00 1.39 N ATOM 810 CA THR A 53 56.329 -8.042 1.972 1.00 1.58 C ATOM 811 C THR A 53 56.056 -6.642 2.527 1.00 1.47 C ATOM 812 O THR A 53 56.973 -5.895 2.807 1.00 1.27 O ATOM 813 CB THR A 53 56.003 -9.106 3.021 1.00 1.77 C ATOM 814 OG1 THR A 53 57.205 -9.531 3.649 1.00 1.69 O ATOM 815 CG2 THR A 53 55.325 -10.302 2.350 1.00 1.97 C ATOM 0 H THR A 53 58.358 -8.456 2.494 1.00 1.39 H new ATOM 0 HA THR A 53 55.719 -8.153 1.075 1.00 1.58 H new ATOM 0 HB THR A 53 55.330 -8.685 3.768 1.00 1.77 H new ATOM 0 HG1 THR A 53 56.999 -10.212 4.323 1.00 1.69 H new ATOM 0 HG21 THR A 53 55.094 -11.058 3.101 1.00 1.97 H new ATOM 0 HG22 THR A 53 54.403 -9.975 1.869 1.00 1.97 H new ATOM 0 HG23 THR A 53 55.994 -10.727 1.601 1.00 1.97 H new ATOM 823 N PRO A 54 54.795 -6.335 2.667 1.00 1.64 N ATOM 824 CA PRO A 54 54.385 -5.011 3.194 1.00 1.63 C ATOM 825 C PRO A 54 54.630 -4.935 4.704 1.00 1.55 C ATOM 826 O PRO A 54 54.910 -3.884 5.246 1.00 1.47 O ATOM 827 CB PRO A 54 52.893 -4.949 2.882 1.00 1.92 C ATOM 828 CG PRO A 54 52.454 -6.377 2.795 1.00 2.08 C ATOM 829 CD PRO A 54 53.644 -7.186 2.347 1.00 1.93 C ATOM 0 HA PRO A 54 54.943 -4.184 2.755 1.00 1.63 H new ATOM 0 HB2 PRO A 54 52.349 -4.416 3.662 1.00 1.92 H new ATOM 0 HB3 PRO A 54 52.707 -4.422 1.946 1.00 1.92 H new ATOM 0 HG2 PRO A 54 52.093 -6.728 3.762 1.00 2.08 H new ATOM 0 HG3 PRO A 54 51.630 -6.483 2.090 1.00 2.08 H new ATOM 0 HD2 PRO A 54 53.697 -8.141 2.870 1.00 1.93 H new ATOM 0 HD3 PRO A 54 53.597 -7.408 1.281 1.00 1.93 H new ATOM 837 N GLU A 55 54.526 -6.042 5.390 1.00 1.61 N ATOM 838 CA GLU A 55 54.754 -6.032 6.864 1.00 1.58 C ATOM 839 C GLU A 55 56.253 -6.093 7.168 1.00 1.42 C ATOM 840 O GLU A 55 56.710 -5.605 8.182 1.00 1.36 O ATOM 841 CB GLU A 55 54.049 -7.287 7.382 1.00 1.74 C ATOM 842 CG GLU A 55 54.531 -7.595 8.802 1.00 2.16 C ATOM 843 CD GLU A 55 53.724 -8.762 9.372 1.00 2.56 C ATOM 844 OE1 GLU A 55 52.509 -8.660 9.400 1.00 2.83 O ATOM 845 OE2 GLU A 55 54.336 -9.740 9.771 1.00 3.10 O ATOM 0 H GLU A 55 54.293 -6.952 4.993 1.00 1.61 H new ATOM 0 HA GLU A 55 54.372 -5.126 7.335 1.00 1.58 H new ATOM 0 HB2 GLU A 55 52.969 -7.138 7.377 1.00 1.74 H new ATOM 0 HB3 GLU A 55 54.257 -8.131 6.725 1.00 1.74 H new ATOM 0 HG2 GLU A 55 55.592 -7.844 8.791 1.00 2.16 H new ATOM 0 HG3 GLU A 55 54.416 -6.715 9.435 1.00 2.16 H new ATOM 852 N GLU A 56 57.021 -6.689 6.298 1.00 1.38 N ATOM 853 CA GLU A 56 58.489 -6.781 6.539 1.00 1.26 C ATOM 854 C GLU A 56 59.185 -5.504 6.059 1.00 1.14 C ATOM 855 O GLU A 56 60.111 -5.019 6.679 1.00 1.07 O ATOM 856 CB GLU A 56 58.950 -7.985 5.717 1.00 1.32 C ATOM 857 CG GLU A 56 58.983 -9.231 6.604 1.00 2.10 C ATOM 858 CD GLU A 56 60.428 -9.700 6.771 1.00 2.79 C ATOM 859 OE1 GLU A 56 61.004 -10.143 5.791 1.00 3.40 O ATOM 860 OE2 GLU A 56 60.936 -9.609 7.877 1.00 3.18 O ATOM 0 H GLU A 56 56.696 -7.116 5.431 1.00 1.38 H new ATOM 0 HA GLU A 56 58.728 -6.894 7.596 1.00 1.26 H new ATOM 0 HB2 GLU A 56 58.275 -8.143 4.876 1.00 1.32 H new ATOM 0 HB3 GLU A 56 59.940 -7.796 5.301 1.00 1.32 H new ATOM 0 HG2 GLU A 56 58.547 -9.009 7.578 1.00 2.10 H new ATOM 0 HG3 GLU A 56 58.381 -10.023 6.159 1.00 2.10 H new ATOM 867 N LEU A 57 58.747 -4.958 4.958 1.00 1.17 N ATOM 868 CA LEU A 57 59.385 -3.714 4.436 1.00 1.13 C ATOM 869 C LEU A 57 59.591 -2.705 5.570 1.00 1.06 C ATOM 870 O LEU A 57 60.706 -2.378 5.927 1.00 1.02 O ATOM 871 CB LEU A 57 58.400 -3.167 3.403 1.00 1.24 C ATOM 872 CG LEU A 57 59.168 -2.448 2.293 1.00 1.41 C ATOM 873 CD1 LEU A 57 60.173 -3.412 1.661 1.00 1.93 C ATOM 874 CD2 LEU A 57 58.186 -1.964 1.224 1.00 1.87 C ATOM 0 H LEU A 57 57.975 -5.318 4.397 1.00 1.17 H new ATOM 0 HA LEU A 57 60.366 -3.906 4.002 1.00 1.13 H new ATOM 0 HB2 LEU A 57 57.809 -3.981 2.982 1.00 1.24 H new ATOM 0 HB3 LEU A 57 57.701 -2.480 3.880 1.00 1.24 H new ATOM 0 HG LEU A 57 59.698 -1.594 2.714 1.00 1.41 H new ATOM 0 HD11 LEU A 57 60.720 -2.900 0.870 1.00 1.93 H new ATOM 0 HD12 LEU A 57 60.873 -3.758 2.421 1.00 1.93 H new ATOM 0 HD13 LEU A 57 59.643 -4.266 1.241 1.00 1.93 H new ATOM 0 HD21 LEU A 57 58.733 -1.451 0.433 1.00 1.87 H new ATOM 0 HD22 LEU A 57 57.656 -2.818 0.804 1.00 1.87 H new ATOM 0 HD23 LEU A 57 57.469 -1.277 1.673 1.00 1.87 H new ATOM 886 N GLN A 58 58.526 -2.207 6.136 1.00 1.09 N ATOM 887 CA GLN A 58 58.662 -1.217 7.244 1.00 1.08 C ATOM 888 C GLN A 58 59.611 -1.749 8.322 1.00 1.04 C ATOM 889 O GLN A 58 60.398 -1.016 8.887 1.00 1.05 O ATOM 890 CB GLN A 58 57.250 -1.058 7.808 1.00 1.15 C ATOM 891 CG GLN A 58 57.162 0.243 8.610 1.00 1.39 C ATOM 892 CD GLN A 58 58.167 0.204 9.763 1.00 1.62 C ATOM 893 OE1 GLN A 58 58.160 -0.713 10.559 1.00 2.20 O ATOM 894 NE2 GLN A 58 59.035 1.170 9.887 1.00 1.88 N ATOM 0 H GLN A 58 57.567 -2.442 5.880 1.00 1.09 H new ATOM 0 HA GLN A 58 59.075 -0.269 6.899 1.00 1.08 H new ATOM 0 HB2 GLN A 58 56.522 -1.047 6.997 1.00 1.15 H new ATOM 0 HB3 GLN A 58 57.004 -1.907 8.445 1.00 1.15 H new ATOM 0 HG2 GLN A 58 57.368 1.096 7.963 1.00 1.39 H new ATOM 0 HG3 GLN A 58 56.152 0.375 8.999 1.00 1.39 H new ATOM 0 HE21 GLN A 58 59.040 1.940 9.218 1.00 1.88 H new ATOM 0 HE22 GLN A 58 59.708 1.155 10.653 1.00 1.88 H new ATOM 903 N GLU A 59 59.541 -3.019 8.613 1.00 1.07 N ATOM 904 CA GLU A 59 60.437 -3.595 9.656 1.00 1.09 C ATOM 905 C GLU A 59 61.882 -3.641 9.152 1.00 1.07 C ATOM 906 O GLU A 59 62.813 -3.390 9.889 1.00 1.08 O ATOM 907 CB GLU A 59 59.908 -5.008 9.901 1.00 1.17 C ATOM 908 CG GLU A 59 60.792 -5.711 10.933 1.00 1.28 C ATOM 909 CD GLU A 59 60.858 -4.870 12.208 1.00 1.84 C ATOM 910 OE1 GLU A 59 59.991 -4.030 12.386 1.00 2.18 O ATOM 911 OE2 GLU A 59 61.774 -5.080 12.987 1.00 2.48 O ATOM 0 H GLU A 59 58.903 -3.683 8.174 1.00 1.07 H new ATOM 0 HA GLU A 59 60.440 -2.998 10.568 1.00 1.09 H new ATOM 0 HB2 GLU A 59 58.878 -4.966 10.256 1.00 1.17 H new ATOM 0 HB3 GLU A 59 59.900 -5.572 8.968 1.00 1.17 H new ATOM 0 HG2 GLU A 59 60.391 -6.699 11.157 1.00 1.28 H new ATOM 0 HG3 GLU A 59 61.794 -5.857 10.529 1.00 1.28 H new ATOM 918 N MET A 60 62.075 -3.962 7.901 1.00 1.08 N ATOM 919 CA MET A 60 63.462 -4.024 7.355 1.00 1.09 C ATOM 920 C MET A 60 64.135 -2.653 7.467 1.00 1.10 C ATOM 921 O MET A 60 65.345 -2.547 7.512 1.00 1.47 O ATOM 922 CB MET A 60 63.294 -4.422 5.889 1.00 1.09 C ATOM 923 CG MET A 60 64.455 -5.326 5.471 1.00 1.42 C ATOM 924 SD MET A 60 63.885 -6.495 4.211 1.00 1.89 S ATOM 925 CE MET A 60 64.413 -8.008 5.051 1.00 1.71 C ATOM 0 H MET A 60 61.335 -4.183 7.235 1.00 1.08 H new ATOM 0 HA MET A 60 64.089 -4.731 7.898 1.00 1.09 H new ATOM 0 HB2 MET A 60 62.346 -4.941 5.748 1.00 1.09 H new ATOM 0 HB3 MET A 60 63.267 -3.532 5.260 1.00 1.09 H new ATOM 0 HG2 MET A 60 65.276 -4.725 5.080 1.00 1.42 H new ATOM 0 HG3 MET A 60 64.839 -5.866 6.336 1.00 1.42 H new ATOM 0 HE1 MET A 60 64.303 -8.856 4.376 1.00 1.71 H new ATOM 0 HE2 MET A 60 65.458 -7.914 5.348 1.00 1.71 H new ATOM 0 HE3 MET A 60 63.797 -8.167 5.936 1.00 1.71 H new ATOM 935 N ILE A 61 63.361 -1.603 7.513 1.00 0.91 N ATOM 936 CA ILE A 61 63.957 -0.241 7.623 1.00 0.95 C ATOM 937 C ILE A 61 64.141 0.136 9.094 1.00 0.94 C ATOM 938 O ILE A 61 65.095 0.793 9.463 1.00 1.06 O ATOM 939 CB ILE A 61 62.945 0.687 6.952 1.00 1.03 C ATOM 940 CG1 ILE A 61 63.022 0.509 5.434 1.00 1.35 C ATOM 941 CG2 ILE A 61 63.263 2.139 7.312 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.827 1.199 4.777 1.00 1.56 C ATOM 0 H ILE A 61 62.342 -1.629 7.479 1.00 0.91 H new ATOM 0 HA ILE A 61 64.939 -0.178 7.155 1.00 0.95 H new ATOM 0 HB ILE A 61 61.941 0.441 7.298 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.953 0.931 5.055 1.00 1.35 H new ATOM 0 HG13 ILE A 61 63.027 -0.551 5.182 1.00 1.35 H new ATOM 0 HG21 ILE A 61 62.540 2.799 6.833 1.00 1.55 H new ATOM 0 HG22 ILE A 61 63.209 2.266 8.393 1.00 1.55 H new ATOM 0 HG23 ILE A 61 64.267 2.388 6.967 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.883 1.072 3.696 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.902 0.756 5.147 1.00 1.56 H new ATOM 0 HD13 ILE A 61 61.843 2.262 5.019 1.00 1.56 H new ATOM 954 N ASP A 62 63.235 -0.274 9.938 1.00 1.09 N ATOM 955 CA ASP A 62 63.360 0.059 11.385 1.00 1.09 C ATOM 956 C ASP A 62 64.557 -0.678 11.993 1.00 1.11 C ATOM 957 O ASP A 62 64.924 -0.455 13.130 1.00 1.24 O ATOM 958 CB ASP A 62 62.055 -0.427 12.018 1.00 1.22 C ATOM 959 CG ASP A 62 61.735 0.424 13.248 1.00 1.40 C ATOM 960 OD1 ASP A 62 61.530 1.615 13.083 1.00 1.91 O ATOM 961 OD2 ASP A 62 61.699 -0.131 14.334 1.00 1.87 O ATOM 0 H ASP A 62 62.414 -0.825 9.688 1.00 1.09 H new ATOM 0 HA ASP A 62 63.522 1.124 11.552 1.00 1.09 H new ATOM 0 HB2 ASP A 62 61.242 -0.361 11.296 1.00 1.22 H new ATOM 0 HB3 ASP A 62 62.145 -1.476 12.302 1.00 1.22 H new ATOM 966 N GLU A 63 65.166 -1.554 11.242 1.00 1.18 N ATOM 967 CA GLU A 63 66.335 -2.306 11.769 1.00 1.31 C ATOM 968 C GLU A 63 67.635 -1.608 11.349 1.00 1.18 C ATOM 969 O GLU A 63 68.670 -1.779 11.962 1.00 1.41 O ATOM 970 CB GLU A 63 66.203 -3.695 11.130 1.00 1.50 C ATOM 971 CG GLU A 63 67.578 -4.348 10.969 1.00 1.93 C ATOM 972 CD GLU A 63 68.140 -4.712 12.345 1.00 1.91 C ATOM 973 OE1 GLU A 63 68.452 -3.802 13.096 1.00 2.33 O ATOM 974 OE2 GLU A 63 68.247 -5.894 12.625 1.00 2.24 O ATOM 0 H GLU A 63 64.902 -1.781 10.283 1.00 1.18 H new ATOM 0 HA GLU A 63 66.361 -2.364 12.857 1.00 1.31 H new ATOM 0 HB2 GLU A 63 65.565 -4.326 11.748 1.00 1.50 H new ATOM 0 HB3 GLU A 63 65.719 -3.609 10.157 1.00 1.50 H new ATOM 0 HG2 GLU A 63 67.497 -5.242 10.351 1.00 1.93 H new ATOM 0 HG3 GLU A 63 68.257 -3.667 10.457 1.00 1.93 H new ATOM 981 N VAL A 64 67.589 -0.822 10.307 1.00 0.93 N ATOM 982 CA VAL A 64 68.821 -0.119 9.853 1.00 0.92 C ATOM 983 C VAL A 64 68.690 1.390 10.089 1.00 0.95 C ATOM 984 O VAL A 64 69.669 2.107 10.136 1.00 1.37 O ATOM 985 CB VAL A 64 68.931 -0.437 8.357 1.00 0.91 C ATOM 986 CG1 VAL A 64 68.013 0.489 7.552 1.00 1.66 C ATOM 987 CG2 VAL A 64 70.378 -0.239 7.901 1.00 1.51 C ATOM 0 H VAL A 64 66.753 -0.637 9.752 1.00 0.93 H new ATOM 0 HA VAL A 64 69.708 -0.441 10.398 1.00 0.92 H new ATOM 0 HB VAL A 64 68.629 -1.471 8.190 1.00 0.91 H new ATOM 0 HG11 VAL A 64 68.099 0.254 6.491 1.00 1.66 H new ATOM 0 HG12 VAL A 64 66.981 0.347 7.872 1.00 1.66 H new ATOM 0 HG13 VAL A 64 68.305 1.526 7.719 1.00 1.66 H new ATOM 0 HG21 VAL A 64 70.458 -0.465 6.838 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.677 0.795 8.076 1.00 1.51 H new ATOM 0 HG23 VAL A 64 71.031 -0.906 8.464 1.00 1.51 H new ATOM 997 N ASP A 65 67.489 1.875 10.241 1.00 0.96 N ATOM 998 CA ASP A 65 67.299 3.335 10.475 1.00 1.02 C ATOM 999 C ASP A 65 67.890 3.730 11.832 1.00 1.06 C ATOM 1000 O ASP A 65 67.299 3.499 12.868 1.00 1.22 O ATOM 1001 CB ASP A 65 65.786 3.546 10.468 1.00 1.24 C ATOM 1002 CG ASP A 65 65.473 4.991 10.073 1.00 1.68 C ATOM 1003 OD1 ASP A 65 65.632 5.312 8.906 1.00 2.50 O ATOM 1004 OD2 ASP A 65 65.082 5.751 10.943 1.00 1.96 O ATOM 0 H ASP A 65 66.631 1.324 10.213 1.00 0.96 H new ATOM 0 HA ASP A 65 67.797 3.943 9.720 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.315 2.856 9.767 1.00 1.24 H new ATOM 0 HB3 ASP A 65 65.374 3.330 11.454 1.00 1.24 H new ATOM 1009 N GLU A 66 69.053 4.322 11.834 1.00 1.15 N ATOM 1010 CA GLU A 66 69.681 4.727 13.126 1.00 1.37 C ATOM 1011 C GLU A 66 69.426 6.212 13.401 1.00 1.34 C ATOM 1012 O GLU A 66 70.283 6.916 13.896 1.00 1.62 O ATOM 1013 CB GLU A 66 71.176 4.464 12.938 1.00 1.74 C ATOM 1014 CG GLU A 66 71.521 3.070 13.467 1.00 1.95 C ATOM 1015 CD GLU A 66 71.732 2.114 12.291 1.00 2.73 C ATOM 1016 OE1 GLU A 66 71.877 2.596 11.180 1.00 3.39 O ATOM 1017 OE2 GLU A 66 71.746 0.916 12.521 1.00 3.12 O ATOM 0 H GLU A 66 69.596 4.543 10.999 1.00 1.15 H new ATOM 0 HA GLU A 66 69.272 4.176 13.973 1.00 1.37 H new ATOM 0 HB2 GLU A 66 71.439 4.539 11.883 1.00 1.74 H new ATOM 0 HB3 GLU A 66 71.758 5.219 13.466 1.00 1.74 H new ATOM 0 HG2 GLU A 66 72.422 3.115 14.079 1.00 1.95 H new ATOM 0 HG3 GLU A 66 70.719 2.704 14.107 1.00 1.95 H new ATOM 1024 N ASP A 67 68.253 6.694 13.087 1.00 1.42 N ATOM 1025 CA ASP A 67 67.948 8.134 13.336 1.00 1.67 C ATOM 1026 C ASP A 67 66.537 8.282 13.914 1.00 1.70 C ATOM 1027 O ASP A 67 66.319 9.004 14.867 1.00 2.12 O ATOM 1028 CB ASP A 67 68.042 8.804 11.964 1.00 2.50 C ATOM 1029 CG ASP A 67 67.149 8.062 10.970 1.00 3.17 C ATOM 1030 OD1 ASP A 67 65.976 8.392 10.897 1.00 3.83 O ATOM 1031 OD2 ASP A 67 67.652 7.179 10.295 1.00 3.45 O ATOM 0 H ASP A 67 67.494 6.155 12.670 1.00 1.42 H new ATOM 0 HA ASP A 67 68.634 8.584 14.054 1.00 1.67 H new ATOM 0 HB2 ASP A 67 67.735 9.847 12.036 1.00 2.50 H new ATOM 0 HB3 ASP A 67 69.075 8.799 11.615 1.00 2.50 H new ATOM 1036 N GLY A 68 65.577 7.604 13.345 1.00 1.77 N ATOM 1037 CA GLY A 68 64.183 7.705 13.864 1.00 2.43 C ATOM 1038 C GLY A 68 63.311 8.447 12.848 1.00 2.01 C ATOM 1039 O GLY A 68 62.344 9.092 13.201 1.00 2.65 O ATOM 0 H GLY A 68 65.698 6.985 12.544 1.00 1.77 H new ATOM 0 HA2 GLY A 68 63.779 6.709 14.047 1.00 2.43 H new ATOM 0 HA3 GLY A 68 64.176 8.232 14.818 1.00 2.43 H new ATOM 1043 N SER A 69 63.646 8.361 11.591 1.00 1.59 N ATOM 1044 CA SER A 69 62.835 9.063 10.555 1.00 1.99 C ATOM 1045 C SER A 69 61.892 8.077 9.859 1.00 1.42 C ATOM 1046 O SER A 69 60.765 8.400 9.541 1.00 1.97 O ATOM 1047 CB SER A 69 63.859 9.620 9.565 1.00 2.89 C ATOM 1048 OG SER A 69 64.611 8.547 9.012 1.00 3.53 O ATOM 0 H SER A 69 64.445 7.836 11.236 1.00 1.59 H new ATOM 0 HA SER A 69 62.210 9.848 10.981 1.00 1.99 H new ATOM 0 HB2 SER A 69 63.353 10.171 8.772 1.00 2.89 H new ATOM 0 HB3 SER A 69 64.523 10.323 10.068 1.00 2.89 H new ATOM 0 HG SER A 69 65.324 8.292 9.635 1.00 3.53 H new ATOM 1054 N GLY A 70 62.343 6.875 9.623 1.00 1.23 N ATOM 1055 CA GLY A 70 61.472 5.870 8.950 1.00 1.51 C ATOM 1056 C GLY A 70 61.716 5.907 7.440 1.00 1.28 C ATOM 1057 O GLY A 70 61.419 4.967 6.730 1.00 1.42 O ATOM 0 H GLY A 70 63.277 6.546 9.867 1.00 1.23 H new ATOM 0 HA2 GLY A 70 61.683 4.873 9.338 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.424 6.081 9.164 1.00 1.51 H new ATOM 1061 N THR A 71 62.255 6.987 6.942 1.00 1.12 N ATOM 1062 CA THR A 71 62.517 7.083 5.476 1.00 0.98 C ATOM 1063 C THR A 71 63.909 6.533 5.150 1.00 0.88 C ATOM 1064 O THR A 71 64.802 6.546 5.975 1.00 0.92 O ATOM 1065 CB THR A 71 62.439 8.575 5.156 1.00 1.11 C ATOM 1066 OG1 THR A 71 63.028 9.318 6.215 1.00 1.83 O ATOM 1067 CG2 THR A 71 60.974 8.986 4.996 1.00 1.34 C ATOM 0 H THR A 71 62.525 7.807 7.486 1.00 1.12 H new ATOM 0 HA THR A 71 61.803 6.504 4.890 1.00 0.98 H new ATOM 0 HB THR A 71 62.976 8.777 4.229 1.00 1.11 H new ATOM 0 HG1 THR A 71 62.980 10.275 6.010 1.00 1.83 H new ATOM 0 HG21 THR A 71 60.918 10.050 4.768 1.00 1.34 H new ATOM 0 HG22 THR A 71 60.523 8.416 4.184 1.00 1.34 H new ATOM 0 HG23 THR A 71 60.436 8.785 5.923 1.00 1.34 H new ATOM 1075 N VAL A 72 64.099 6.044 3.954 1.00 0.83 N ATOM 1076 CA VAL A 72 65.431 5.488 3.578 1.00 0.76 C ATOM 1077 C VAL A 72 66.158 6.444 2.628 1.00 0.68 C ATOM 1078 O VAL A 72 65.599 6.913 1.656 1.00 0.72 O ATOM 1079 CB VAL A 72 65.130 4.163 2.871 1.00 0.79 C ATOM 1080 CG1 VAL A 72 66.381 3.285 2.887 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.992 3.436 3.595 1.00 1.02 C ATOM 0 H VAL A 72 63.390 6.005 3.222 1.00 0.83 H new ATOM 0 HA VAL A 72 66.075 5.350 4.447 1.00 0.76 H new ATOM 0 HB VAL A 72 64.833 4.363 1.841 1.00 0.79 H new ATOM 0 HG11 VAL A 72 66.170 2.341 2.384 1.00 0.87 H new ATOM 0 HG12 VAL A 72 67.192 3.798 2.370 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.675 3.089 3.918 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.782 2.494 3.088 1.00 1.02 H new ATOM 0 HG22 VAL A 72 64.285 3.236 4.626 1.00 1.02 H new ATOM 0 HG23 VAL A 72 63.098 4.060 3.587 1.00 1.02 H new ATOM 1091 N ASP A 73 67.402 6.731 2.899 1.00 0.72 N ATOM 1092 CA ASP A 73 68.166 7.652 2.007 1.00 0.76 C ATOM 1093 C ASP A 73 69.341 6.906 1.368 1.00 0.83 C ATOM 1094 O ASP A 73 69.623 5.772 1.700 1.00 1.49 O ATOM 1095 CB ASP A 73 68.668 8.769 2.923 1.00 0.98 C ATOM 1096 CG ASP A 73 69.487 8.165 4.065 1.00 1.30 C ATOM 1097 OD1 ASP A 73 69.713 6.967 4.034 1.00 1.89 O ATOM 1098 OD2 ASP A 73 69.871 8.910 4.951 1.00 1.99 O ATOM 0 H ASP A 73 67.923 6.369 3.698 1.00 0.72 H new ATOM 0 HA ASP A 73 67.556 8.043 1.192 1.00 0.76 H new ATOM 0 HB2 ASP A 73 69.279 9.472 2.356 1.00 0.98 H new ATOM 0 HB3 ASP A 73 67.825 9.331 3.324 1.00 0.98 H new ATOM 1103 N PHE A 74 70.026 7.533 0.452 1.00 0.67 N ATOM 1104 CA PHE A 74 71.181 6.857 -0.209 1.00 0.64 C ATOM 1105 C PHE A 74 72.092 6.209 0.838 1.00 0.73 C ATOM 1106 O PHE A 74 72.745 5.219 0.577 1.00 0.87 O ATOM 1107 CB PHE A 74 71.920 7.973 -0.947 1.00 0.79 C ATOM 1108 CG PHE A 74 72.718 7.382 -2.084 1.00 0.86 C ATOM 1109 CD1 PHE A 74 72.060 6.817 -3.182 1.00 1.33 C ATOM 1110 CD2 PHE A 74 74.117 7.399 -2.039 1.00 1.68 C ATOM 1111 CE1 PHE A 74 72.801 6.268 -4.237 1.00 1.45 C ATOM 1112 CE2 PHE A 74 74.857 6.851 -3.093 1.00 1.78 C ATOM 1113 CZ PHE A 74 74.199 6.286 -4.191 1.00 1.20 C ATOM 0 H PHE A 74 69.837 8.483 0.132 1.00 0.67 H new ATOM 0 HA PHE A 74 70.862 6.062 -0.883 1.00 0.64 H new ATOM 0 HB2 PHE A 74 71.208 8.704 -1.330 1.00 0.79 H new ATOM 0 HB3 PHE A 74 72.581 8.502 -0.261 1.00 0.79 H new ATOM 0 HD1 PHE A 74 70.981 6.804 -3.216 1.00 1.33 H new ATOM 0 HD2 PHE A 74 74.625 7.835 -1.191 1.00 1.68 H new ATOM 0 HE1 PHE A 74 72.293 5.832 -5.085 1.00 1.45 H new ATOM 0 HE2 PHE A 74 75.936 6.864 -3.059 1.00 1.78 H new ATOM 0 HZ PHE A 74 74.771 5.863 -5.004 1.00 1.20 H new ATOM 1123 N ASP A 75 72.145 6.760 2.019 1.00 0.94 N ATOM 1124 CA ASP A 75 73.018 6.172 3.076 1.00 1.11 C ATOM 1125 C ASP A 75 72.373 4.912 3.655 1.00 0.90 C ATOM 1126 O ASP A 75 72.983 3.863 3.715 1.00 0.94 O ATOM 1127 CB ASP A 75 73.133 7.259 4.144 1.00 1.45 C ATOM 1128 CG ASP A 75 74.568 7.305 4.670 1.00 2.16 C ATOM 1129 OD1 ASP A 75 75.465 6.958 3.919 1.00 2.78 O ATOM 1130 OD2 ASP A 75 74.747 7.687 5.815 1.00 2.66 O ATOM 0 H ASP A 75 71.623 7.591 2.299 1.00 0.94 H new ATOM 0 HA ASP A 75 73.994 5.877 2.690 1.00 1.11 H new ATOM 0 HB2 ASP A 75 72.856 8.227 3.725 1.00 1.45 H new ATOM 0 HB3 ASP A 75 72.441 7.056 4.961 1.00 1.45 H new ATOM 1135 N GLU A 76 71.144 5.006 4.084 1.00 0.81 N ATOM 1136 CA GLU A 76 70.462 3.810 4.659 1.00 0.76 C ATOM 1137 C GLU A 76 69.997 2.877 3.539 1.00 0.62 C ATOM 1138 O GLU A 76 70.062 1.669 3.658 1.00 0.61 O ATOM 1139 CB GLU A 76 69.262 4.369 5.423 1.00 0.93 C ATOM 1140 CG GLU A 76 69.751 5.299 6.534 1.00 1.09 C ATOM 1141 CD GLU A 76 68.666 6.331 6.852 1.00 1.59 C ATOM 1142 OE1 GLU A 76 67.722 6.423 6.086 1.00 2.25 O ATOM 1143 OE2 GLU A 76 68.799 7.010 7.857 1.00 1.93 O ATOM 0 H GLU A 76 70.583 5.857 4.062 1.00 0.81 H new ATOM 0 HA GLU A 76 71.121 3.228 5.303 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.606 4.912 4.743 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.677 3.554 5.848 1.00 0.93 H new ATOM 0 HG2 GLU A 76 69.991 4.721 7.427 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.667 5.802 6.224 1.00 1.09 H new ATOM 1150 N PHE A 77 69.527 3.426 2.452 1.00 0.59 N ATOM 1151 CA PHE A 77 69.059 2.567 1.327 1.00 0.57 C ATOM 1152 C PHE A 77 70.094 1.479 1.029 1.00 0.59 C ATOM 1153 O PHE A 77 69.774 0.310 0.943 1.00 0.71 O ATOM 1154 CB PHE A 77 68.922 3.512 0.133 1.00 0.62 C ATOM 1155 CG PHE A 77 68.639 2.706 -1.112 1.00 0.72 C ATOM 1156 CD1 PHE A 77 67.747 1.628 -1.058 1.00 1.51 C ATOM 1157 CD2 PHE A 77 69.269 3.034 -2.318 1.00 1.42 C ATOM 1158 CE1 PHE A 77 67.486 0.878 -2.211 1.00 1.76 C ATOM 1159 CE2 PHE A 77 69.007 2.285 -3.470 1.00 1.60 C ATOM 1160 CZ PHE A 77 68.115 1.206 -3.418 1.00 1.37 C ATOM 0 H PHE A 77 69.447 4.431 2.294 1.00 0.59 H new ATOM 0 HA PHE A 77 68.120 2.063 1.557 1.00 0.57 H new ATOM 0 HB2 PHE A 77 68.116 4.225 0.309 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.837 4.090 0.005 1.00 0.62 H new ATOM 0 HD1 PHE A 77 67.261 1.375 -0.127 1.00 1.51 H new ATOM 0 HD2 PHE A 77 69.957 3.865 -2.359 1.00 1.42 H new ATOM 0 HE1 PHE A 77 66.799 0.046 -2.169 1.00 1.76 H new ATOM 0 HE2 PHE A 77 69.493 2.539 -4.401 1.00 1.60 H new ATOM 0 HZ PHE A 77 67.913 0.628 -4.308 1.00 1.37 H new ATOM 1170 N LEU A 78 71.334 1.855 0.872 1.00 0.57 N ATOM 1171 CA LEU A 78 72.389 0.842 0.581 1.00 0.62 C ATOM 1172 C LEU A 78 72.612 -0.053 1.801 1.00 0.61 C ATOM 1173 O LEU A 78 72.647 -1.263 1.696 1.00 0.68 O ATOM 1174 CB LEU A 78 73.645 1.656 0.276 1.00 0.66 C ATOM 1175 CG LEU A 78 73.492 2.339 -1.083 1.00 0.73 C ATOM 1176 CD1 LEU A 78 74.660 3.301 -1.305 1.00 1.10 C ATOM 1177 CD2 LEU A 78 73.486 1.278 -2.185 1.00 1.34 C ATOM 0 H LEU A 78 71.662 2.819 0.933 1.00 0.57 H new ATOM 0 HA LEU A 78 72.117 0.187 -0.247 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.805 2.402 1.054 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.520 1.006 0.272 1.00 0.66 H new ATOM 0 HG LEU A 78 72.555 2.896 -1.109 1.00 0.73 H new ATOM 0 HD11 LEU A 78 74.551 3.788 -2.274 1.00 1.10 H new ATOM 0 HD12 LEU A 78 74.665 4.055 -0.518 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.598 2.746 -1.281 1.00 1.10 H new ATOM 0 HD21 LEU A 78 73.377 1.762 -3.156 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.423 0.722 -2.160 1.00 1.34 H new ATOM 0 HD23 LEU A 78 72.653 0.593 -2.026 1.00 1.34 H new ATOM 1189 N VAL A 79 72.762 0.531 2.958 1.00 0.64 N ATOM 1190 CA VAL A 79 72.981 -0.291 4.180 1.00 0.68 C ATOM 1191 C VAL A 79 71.902 -1.372 4.279 1.00 0.78 C ATOM 1192 O VAL A 79 72.121 -2.437 4.820 1.00 0.92 O ATOM 1193 CB VAL A 79 72.864 0.689 5.349 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.998 -0.072 6.669 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.975 1.736 5.250 1.00 0.91 C ATOM 0 H VAL A 79 72.742 1.540 3.109 1.00 0.64 H new ATOM 0 HA VAL A 79 73.947 -0.797 4.172 1.00 0.68 H new ATOM 0 HB VAL A 79 71.893 1.184 5.312 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.915 0.626 7.502 1.00 1.15 H new ATOM 0 HG12 VAL A 79 72.207 -0.818 6.741 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.968 -0.567 6.707 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.892 2.434 6.083 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.946 1.241 5.287 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.880 2.279 4.310 1.00 0.91 H new ATOM 1205 N MET A 80 70.736 -1.103 3.756 1.00 0.82 N ATOM 1206 CA MET A 80 69.641 -2.111 3.816 1.00 0.93 C ATOM 1207 C MET A 80 69.901 -3.235 2.811 1.00 0.92 C ATOM 1208 O MET A 80 69.792 -4.402 3.130 1.00 0.99 O ATOM 1209 CB MET A 80 68.375 -1.339 3.443 1.00 1.04 C ATOM 1210 CG MET A 80 67.339 -1.487 4.558 1.00 1.05 C ATOM 1211 SD MET A 80 66.117 -0.159 4.427 1.00 1.64 S ATOM 1212 CE MET A 80 65.486 -0.593 2.787 1.00 1.27 C ATOM 0 H MET A 80 70.495 -0.228 3.290 1.00 0.82 H new ATOM 0 HA MET A 80 69.561 -2.577 4.798 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.611 -0.286 3.289 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.970 -1.716 2.504 1.00 1.04 H new ATOM 0 HG2 MET A 80 66.847 -2.457 4.485 1.00 1.05 H new ATOM 0 HG3 MET A 80 67.829 -1.450 5.531 1.00 1.05 H new ATOM 0 HE1 MET A 80 64.510 -0.130 2.638 1.00 1.27 H new ATOM 0 HE2 MET A 80 66.178 -0.235 2.025 1.00 1.27 H new ATOM 0 HE3 MET A 80 65.389 -1.676 2.709 1.00 1.27 H new ATOM 1222 N MET A 81 70.245 -2.895 1.598 1.00 0.86 N ATOM 1223 CA MET A 81 70.514 -3.950 0.579 1.00 0.88 C ATOM 1224 C MET A 81 71.717 -4.795 1.004 1.00 0.90 C ATOM 1225 O MET A 81 71.631 -6.002 1.110 1.00 1.04 O ATOM 1226 CB MET A 81 70.819 -3.189 -0.711 1.00 0.86 C ATOM 1227 CG MET A 81 69.792 -3.570 -1.780 1.00 0.97 C ATOM 1228 SD MET A 81 69.745 -2.287 -3.057 1.00 1.31 S ATOM 1229 CE MET A 81 67.973 -2.385 -3.407 1.00 0.93 C ATOM 0 H MET A 81 70.351 -1.935 1.269 1.00 0.86 H new ATOM 0 HA MET A 81 69.673 -4.632 0.457 1.00 0.88 H new ATOM 0 HB2 MET A 81 70.789 -2.115 -0.528 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.825 -3.426 -1.057 1.00 0.86 H new ATOM 0 HG2 MET A 81 70.053 -4.531 -2.224 1.00 0.97 H new ATOM 0 HG3 MET A 81 68.807 -3.685 -1.328 1.00 0.97 H new ATOM 0 HE1 MET A 81 67.751 -1.828 -4.317 1.00 0.93 H new ATOM 0 HE2 MET A 81 67.686 -3.428 -3.540 1.00 0.93 H new ATOM 0 HE3 MET A 81 67.414 -1.958 -2.575 1.00 0.93 H new ATOM 1239 N VAL A 82 72.835 -4.170 1.256 1.00 0.81 N ATOM 1240 CA VAL A 82 74.038 -4.940 1.680 1.00 0.87 C ATOM 1241 C VAL A 82 73.683 -5.856 2.854 1.00 0.93 C ATOM 1242 O VAL A 82 74.312 -6.871 3.076 1.00 1.06 O ATOM 1243 CB VAL A 82 75.056 -3.883 2.111 1.00 0.86 C ATOM 1244 CG1 VAL A 82 74.407 -2.931 3.116 1.00 1.12 C ATOM 1245 CG2 VAL A 82 76.259 -4.568 2.763 1.00 1.38 C ATOM 0 H VAL A 82 72.967 -3.161 1.187 1.00 0.81 H new ATOM 0 HA VAL A 82 74.427 -5.575 0.884 1.00 0.87 H new ATOM 0 HB VAL A 82 75.387 -3.321 1.238 1.00 0.86 H new ATOM 0 HG11 VAL A 82 75.132 -2.177 3.424 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.550 -2.442 2.653 1.00 1.12 H new ATOM 0 HG13 VAL A 82 74.076 -3.494 3.989 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.984 -3.815 3.070 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.928 -5.130 3.636 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.722 -5.248 2.048 1.00 1.38 H new ATOM 1255 N ARG A 83 72.675 -5.504 3.605 1.00 0.92 N ATOM 1256 CA ARG A 83 72.275 -6.352 4.763 1.00 1.06 C ATOM 1257 C ARG A 83 71.494 -7.575 4.275 1.00 1.17 C ATOM 1258 O ARG A 83 71.708 -8.683 4.726 1.00 1.35 O ATOM 1259 CB ARG A 83 71.383 -5.454 5.622 1.00 1.12 C ATOM 1260 CG ARG A 83 72.248 -4.674 6.614 1.00 1.21 C ATOM 1261 CD ARG A 83 71.383 -3.660 7.363 1.00 1.42 C ATOM 1262 NE ARG A 83 70.460 -4.482 8.193 1.00 1.54 N ATOM 1263 CZ ARG A 83 69.285 -4.812 7.731 1.00 1.90 C ATOM 1264 NH1 ARG A 83 68.582 -3.942 7.059 1.00 1.93 N ATOM 1265 NH2 ARG A 83 68.814 -6.011 7.943 1.00 2.73 N ATOM 0 H ARG A 83 72.111 -4.665 3.466 1.00 0.92 H new ATOM 0 HA ARG A 83 73.135 -6.724 5.320 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.826 -4.764 4.988 1.00 1.12 H new ATOM 0 HB3 ARG A 83 70.650 -6.057 6.158 1.00 1.12 H new ATOM 0 HG2 ARG A 83 72.717 -5.359 7.320 1.00 1.21 H new ATOM 0 HG3 ARG A 83 73.052 -4.161 6.086 1.00 1.21 H new ATOM 0 HD2 ARG A 83 71.992 -3.003 7.983 1.00 1.42 H new ATOM 0 HD3 ARG A 83 70.831 -3.024 6.671 1.00 1.42 H new ATOM 0 HE ARG A 83 70.746 -4.787 9.123 1.00 1.54 H new ATOM 0 HH11 ARG A 83 68.951 -3.005 6.895 1.00 1.93 H new ATOM 0 HH12 ARG A 83 67.663 -4.199 6.697 1.00 1.93 H new ATOM 0 HH21 ARG A 83 69.364 -6.689 8.470 1.00 2.73 H new ATOM 0 HH22 ARG A 83 67.896 -6.269 7.582 1.00 2.73 H new ATOM 1279 N CYS A 84 70.588 -7.383 3.353 1.00 1.21 N ATOM 1280 CA CYS A 84 69.794 -8.535 2.836 1.00 1.46 C ATOM 1281 C CYS A 84 70.471 -9.129 1.599 1.00 1.52 C ATOM 1282 O CYS A 84 69.911 -9.961 0.913 1.00 1.97 O ATOM 1283 CB CYS A 84 68.432 -7.945 2.470 1.00 1.72 C ATOM 1284 SG CYS A 84 67.825 -6.933 3.844 1.00 2.58 S ATOM 0 H CYS A 84 70.364 -6.479 2.936 1.00 1.21 H new ATOM 0 HA CYS A 84 69.707 -9.338 3.568 1.00 1.46 H new ATOM 0 HB2 CYS A 84 68.516 -7.339 1.568 1.00 1.72 H new ATOM 0 HB3 CYS A 84 67.724 -8.744 2.252 1.00 1.72 H new ATOM 0 HG CYS A 84 68.428 -5.781 3.834 1.00 2.58 H new ATOM 1290 N MET A 85 71.672 -8.710 1.309 1.00 1.31 N ATOM 1291 CA MET A 85 72.383 -9.253 0.117 1.00 1.51 C ATOM 1292 C MET A 85 73.326 -10.384 0.535 1.00 1.66 C ATOM 1293 O MET A 85 73.213 -11.502 0.072 1.00 2.46 O ATOM 1294 CB MET A 85 73.178 -8.070 -0.441 1.00 1.47 C ATOM 1295 CG MET A 85 72.332 -7.329 -1.479 1.00 1.57 C ATOM 1296 SD MET A 85 73.413 -6.650 -2.763 1.00 1.89 S ATOM 1297 CE MET A 85 73.119 -4.900 -2.404 1.00 1.57 C ATOM 0 H MET A 85 72.192 -8.015 1.846 1.00 1.31 H new ATOM 0 HA MET A 85 71.697 -9.668 -0.621 1.00 1.51 H new ATOM 0 HB2 MET A 85 73.457 -7.393 0.366 1.00 1.47 H new ATOM 0 HB3 MET A 85 74.104 -8.423 -0.896 1.00 1.47 H new ATOM 0 HG2 MET A 85 71.604 -8.008 -1.923 1.00 1.57 H new ATOM 0 HG3 MET A 85 71.769 -6.527 -1.000 1.00 1.57 H new ATOM 0 HE1 MET A 85 73.871 -4.294 -2.909 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.127 -4.618 -2.757 1.00 1.57 H new ATOM 0 HE3 MET A 85 73.182 -4.734 -1.329 1.00 1.57 H new