USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 489 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 66 SER OG : rot -71:sc= 0.84 USER MOD Set 1.2: A 96 TYR OH : rot 4:sc= 1.1 USER MOD Set 2.1: A 62 TYR OH : rot 166:sc= 0.717 USER MOD Set 2.2: A 86 ASN : amide:sc= 1.29 K(o=2,f=-4.3!) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -108:sc= -0.676 (180deg=-2.72!) USER MOD Single : A 45 TYR OH : rot -165:sc= 1.23 USER MOD Single : A 56 SER OG : rot -129:sc= -0.0544 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -31:sc= 0.368 USER MOD Single : A 63 HIS : no HD1:sc= -0.266 X(o=-0.27,f=-0.014) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -168:sc= 2.35 (180deg=1.61) USER MOD Single : A 74 TYR OH : rot 180:sc=-0.00359 USER MOD Single : A 75 LYS NZ :NH3+ -170:sc=-0.000253 (180deg=-0.126) USER MOD Single : A 81 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 82 ASN : amide:sc= 0.556 K(o=0.56,f=-6.1!) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 THR OG1 : rot 73:sc= 0.617 USER MOD Single : A 90 THR OG1 : rot 180:sc= -0.0272 USER MOD Single : A 98 TYR OH : rot -100:sc= 0.142 USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 74 N PHE A 39 -16.620 1.541 -6.398 1.00 71.24 N ATOM 75 CA PHE A 39 -15.850 1.518 -5.148 1.00 63.22 C ATOM 76 C PHE A 39 -14.554 0.694 -5.290 1.00 62.22 C ATOM 77 O PHE A 39 -14.572 -0.531 -5.177 1.00 1.15 O ATOM 78 CB PHE A 39 -16.712 0.956 -4.009 1.00 32.14 C ATOM 79 CG PHE A 39 -17.931 1.792 -3.689 1.00 52.34 C ATOM 80 CD1 PHE A 39 -19.103 1.655 -4.425 1.00 24.35 C ATOM 81 CD2 PHE A 39 -17.903 2.713 -2.650 1.00 74.33 C ATOM 82 CE1 PHE A 39 -20.216 2.417 -4.128 1.00 64.34 C ATOM 83 CE2 PHE A 39 -19.015 3.477 -2.351 1.00 22.44 C ATOM 84 CZ PHE A 39 -20.171 3.330 -3.091 1.00 3.32 C ATOM 0 HA PHE A 39 -15.565 2.544 -4.915 1.00 63.22 H new ATOM 0 HB2 PHE A 39 -17.034 -0.051 -4.274 1.00 32.14 H new ATOM 0 HB3 PHE A 39 -16.099 0.869 -3.112 1.00 32.14 H new ATOM 0 HD1 PHE A 39 -19.143 0.945 -5.238 1.00 24.35 H new ATOM 0 HD2 PHE A 39 -17.001 2.834 -2.068 1.00 74.33 H new ATOM 0 HE1 PHE A 39 -21.121 2.300 -4.706 1.00 64.34 H new ATOM 0 HE2 PHE A 39 -18.980 4.188 -1.539 1.00 22.44 H new ATOM 0 HZ PHE A 39 -21.040 3.928 -2.860 1.00 3.32 H new ATOM 94 N THR A 40 -13.438 1.372 -5.566 1.00 5.40 N ATOM 95 CA THR A 40 -12.130 0.710 -5.689 1.00 43.12 C ATOM 96 C THR A 40 -11.140 1.236 -4.645 1.00 53.50 C ATOM 97 O THR A 40 -11.282 2.356 -4.140 1.00 13.33 O ATOM 98 CB THR A 40 -11.507 0.919 -7.091 1.00 1.11 C ATOM 99 OG1 THR A 40 -11.230 2.313 -7.304 1.00 22.42 O ATOM 100 CG2 THR A 40 -12.433 0.410 -8.188 1.00 50.33 C ATOM 0 H THR A 40 -13.410 2.381 -5.709 1.00 5.40 H new ATOM 0 HA THR A 40 -12.313 -0.353 -5.528 1.00 43.12 H new ATOM 0 HB THR A 40 -10.578 0.350 -7.133 1.00 1.11 H new ATOM 0 HG1 THR A 40 -10.835 2.436 -8.192 1.00 22.42 H new ATOM 0 HG21 THR A 40 -11.968 0.571 -9.161 1.00 50.33 H new ATOM 0 HG22 THR A 40 -12.616 -0.655 -8.045 1.00 50.33 H new ATOM 0 HG23 THR A 40 -13.379 0.949 -8.145 1.00 50.33 H new ATOM 108 N VAL A 41 -10.135 0.426 -4.324 1.00 33.10 N ATOM 109 CA VAL A 41 -9.082 0.820 -3.376 1.00 13.11 C ATOM 110 C VAL A 41 -7.704 0.850 -4.053 1.00 73.03 C ATOM 111 O VAL A 41 -7.283 -0.132 -4.663 1.00 42.22 O ATOM 112 CB VAL A 41 -9.027 -0.151 -2.170 1.00 65.24 C ATOM 113 CG1 VAL A 41 -7.862 0.188 -1.235 1.00 63.23 C ATOM 114 CG2 VAL A 41 -10.352 -0.140 -1.413 1.00 71.33 C ATOM 0 H VAL A 41 -10.022 -0.513 -4.706 1.00 33.10 H new ATOM 0 HA VAL A 41 -9.330 1.822 -3.025 1.00 13.11 H new ATOM 0 HB VAL A 41 -8.859 -1.156 -2.556 1.00 65.24 H new ATOM 0 HG11 VAL A 41 -7.851 -0.511 -0.399 1.00 63.23 H new ATOM 0 HG12 VAL A 41 -6.922 0.114 -1.783 1.00 63.23 H new ATOM 0 HG13 VAL A 41 -7.982 1.203 -0.857 1.00 63.23 H new ATOM 0 HG21 VAL A 41 -10.295 -0.828 -0.569 1.00 71.33 H new ATOM 0 HG22 VAL A 41 -10.554 0.867 -1.047 1.00 71.33 H new ATOM 0 HG23 VAL A 41 -11.155 -0.451 -2.081 1.00 71.33 H new ATOM 124 N LYS A 42 -7.000 1.973 -3.935 1.00 61.21 N ATOM 125 CA LYS A 42 -5.657 2.099 -4.508 1.00 4.52 C ATOM 126 C LYS A 42 -4.586 1.825 -3.447 1.00 5.54 C ATOM 127 O LYS A 42 -4.594 2.417 -2.369 1.00 52.43 O ATOM 128 CB LYS A 42 -5.448 3.499 -5.103 1.00 50.32 C ATOM 129 CG LYS A 42 -4.184 3.621 -5.965 1.00 4.30 C ATOM 130 CD LYS A 42 -3.252 4.739 -5.495 1.00 52.33 C ATOM 131 CE LYS A 42 -2.098 4.951 -6.473 1.00 20.44 C ATOM 132 NZ LYS A 42 -1.270 6.143 -6.138 1.00 34.23 N ATOM 0 H LYS A 42 -7.333 2.807 -3.451 1.00 61.21 H new ATOM 0 HA LYS A 42 -5.564 1.360 -5.303 1.00 4.52 H new ATOM 0 HB2 LYS A 42 -6.316 3.760 -5.708 1.00 50.32 H new ATOM 0 HB3 LYS A 42 -5.395 4.225 -4.291 1.00 50.32 H new ATOM 0 HG2 LYS A 42 -3.645 2.674 -5.948 1.00 4.30 H new ATOM 0 HG3 LYS A 42 -4.472 3.805 -7.000 1.00 4.30 H new ATOM 0 HD2 LYS A 42 -3.817 5.665 -5.390 1.00 52.33 H new ATOM 0 HD3 LYS A 42 -2.855 4.494 -4.510 1.00 52.33 H new ATOM 0 HE2 LYS A 42 -1.465 4.064 -6.478 1.00 20.44 H new ATOM 0 HE3 LYS A 42 -2.498 5.063 -7.481 1.00 20.44 H new ATOM 0 HZ1 LYS A 42 -1.449 6.896 -6.832 1.00 34.23 H new ATOM 0 HZ2 LYS A 42 -1.519 6.482 -5.187 1.00 34.23 H new ATOM 0 HZ3 LYS A 42 -0.263 5.884 -6.161 1.00 34.23 H new ATOM 146 N VAL A 43 -3.664 0.929 -3.758 1.00 43.22 N ATOM 147 CA VAL A 43 -2.587 0.573 -2.836 1.00 61.13 C ATOM 148 C VAL A 43 -1.270 1.235 -3.258 1.00 12.30 C ATOM 149 O VAL A 43 -0.726 0.928 -4.319 1.00 60.52 O ATOM 150 CB VAL A 43 -2.395 -0.965 -2.773 1.00 54.45 C ATOM 151 CG1 VAL A 43 -1.371 -1.344 -1.704 1.00 0.35 C ATOM 152 CG2 VAL A 43 -3.731 -1.663 -2.524 1.00 50.32 C ATOM 0 H VAL A 43 -3.636 0.429 -4.647 1.00 43.22 H new ATOM 0 HA VAL A 43 -2.868 0.934 -1.847 1.00 61.13 H new ATOM 0 HB VAL A 43 -2.011 -1.301 -3.736 1.00 54.45 H new ATOM 0 HG11 VAL A 43 -1.254 -2.427 -1.680 1.00 0.35 H new ATOM 0 HG12 VAL A 43 -0.412 -0.881 -1.938 1.00 0.35 H new ATOM 0 HG13 VAL A 43 -1.715 -0.994 -0.731 1.00 0.35 H new ATOM 0 HG21 VAL A 43 -3.576 -2.741 -2.483 1.00 50.32 H new ATOM 0 HG22 VAL A 43 -4.150 -1.320 -1.578 1.00 50.32 H new ATOM 0 HG23 VAL A 43 -4.422 -1.426 -3.333 1.00 50.32 H new ATOM 162 N GLU A 44 -0.762 2.143 -2.426 1.00 65.45 N ATOM 163 CA GLU A 44 0.499 2.839 -2.711 1.00 12.34 C ATOM 164 C GLU A 44 1.658 2.264 -1.891 1.00 25.41 C ATOM 165 O GLU A 44 1.556 2.096 -0.678 1.00 12.35 O ATOM 166 CB GLU A 44 0.390 4.331 -2.378 1.00 22.31 C ATOM 167 CG GLU A 44 -0.715 5.069 -3.112 1.00 14.03 C ATOM 168 CD GLU A 44 -0.650 6.571 -2.891 1.00 63.02 C ATOM 169 OE1 GLU A 44 -0.775 7.010 -1.733 1.00 3.45 O ATOM 170 OE2 GLU A 44 -0.464 7.313 -3.877 1.00 52.42 O ATOM 0 H GLU A 44 -1.202 2.416 -1.547 1.00 65.45 H new ATOM 0 HA GLU A 44 0.694 2.700 -3.774 1.00 12.34 H new ATOM 0 HB2 GLU A 44 0.229 4.438 -1.305 1.00 22.31 H new ATOM 0 HB3 GLU A 44 1.342 4.810 -2.607 1.00 22.31 H new ATOM 0 HG2 GLU A 44 -0.644 4.857 -4.179 1.00 14.03 H new ATOM 0 HG3 GLU A 44 -1.683 4.696 -2.777 1.00 14.03 H new ATOM 177 N TYR A 45 2.760 1.972 -2.566 1.00 74.42 N ATOM 178 CA TYR A 45 4.002 1.582 -1.897 1.00 14.23 C ATOM 179 C TYR A 45 4.972 2.763 -1.925 1.00 55.51 C ATOM 180 O TYR A 45 5.645 3.009 -2.925 1.00 22.22 O ATOM 181 CB TYR A 45 4.607 0.355 -2.584 1.00 3.41 C ATOM 182 CG TYR A 45 3.651 -0.822 -2.620 1.00 60.31 C ATOM 183 CD1 TYR A 45 2.705 -0.942 -3.635 1.00 43.25 C ATOM 184 CD2 TYR A 45 3.687 -1.805 -1.640 1.00 15.01 C ATOM 185 CE1 TYR A 45 1.825 -2.006 -3.667 1.00 21.44 C ATOM 186 CE2 TYR A 45 2.811 -2.872 -1.668 1.00 74.15 C ATOM 187 CZ TYR A 45 1.885 -2.969 -2.684 1.00 70.45 C ATOM 188 OH TYR A 45 1.014 -4.036 -2.723 1.00 2.45 O ATOM 0 H TYR A 45 2.824 1.997 -3.584 1.00 74.42 H new ATOM 0 HA TYR A 45 3.799 1.315 -0.860 1.00 14.23 H new ATOM 0 HB2 TYR A 45 4.893 0.617 -3.602 1.00 3.41 H new ATOM 0 HB3 TYR A 45 5.518 0.063 -2.062 1.00 3.41 H new ATOM 0 HD1 TYR A 45 2.659 -0.191 -4.410 1.00 43.25 H new ATOM 0 HD2 TYR A 45 4.412 -1.734 -0.843 1.00 15.01 H new ATOM 0 HE1 TYR A 45 1.094 -2.083 -4.458 1.00 21.44 H new ATOM 0 HE2 TYR A 45 2.851 -3.627 -0.897 1.00 74.15 H new ATOM 0 HH TYR A 45 1.016 -4.491 -1.855 1.00 2.45 H new ATOM 198 N VAL A 46 5.029 3.501 -0.824 1.00 2.54 N ATOM 199 CA VAL A 46 5.687 4.808 -0.808 1.00 30.12 C ATOM 200 C VAL A 46 6.860 4.866 0.180 1.00 24.11 C ATOM 201 O VAL A 46 7.043 3.975 1.010 1.00 34.22 O ATOM 202 CB VAL A 46 4.668 5.919 -0.437 1.00 4.40 C ATOM 203 CG1 VAL A 46 3.457 5.895 -1.376 1.00 75.53 C ATOM 204 CG2 VAL A 46 4.225 5.773 1.014 1.00 44.50 C ATOM 0 H VAL A 46 4.629 3.220 0.071 1.00 2.54 H new ATOM 0 HA VAL A 46 6.080 4.969 -1.812 1.00 30.12 H new ATOM 0 HB VAL A 46 5.163 6.883 -0.554 1.00 4.40 H new ATOM 0 HG11 VAL A 46 2.761 6.684 -1.092 1.00 75.53 H new ATOM 0 HG12 VAL A 46 3.789 6.056 -2.402 1.00 75.53 H new ATOM 0 HG13 VAL A 46 2.959 4.928 -1.303 1.00 75.53 H new ATOM 0 HG21 VAL A 46 3.511 6.560 1.257 1.00 44.50 H new ATOM 0 HG22 VAL A 46 3.755 4.800 1.155 1.00 44.50 H new ATOM 0 HG23 VAL A 46 5.092 5.855 1.669 1.00 44.50 H new ATOM 214 N ASP A 47 7.652 5.927 0.076 1.00 24.42 N ATOM 215 CA ASP A 47 8.773 6.149 0.987 1.00 5.31 C ATOM 216 C ASP A 47 8.330 6.993 2.198 1.00 1.33 C ATOM 217 O ASP A 47 7.138 7.247 2.393 1.00 31.14 O ATOM 218 CB ASP A 47 9.923 6.837 0.242 1.00 40.53 C ATOM 219 CG ASP A 47 9.626 8.288 -0.098 1.00 51.53 C ATOM 220 OD1 ASP A 47 8.457 8.620 -0.383 1.00 34.32 O ATOM 221 OD2 ASP A 47 10.566 9.104 -0.050 1.00 32.11 O ATOM 0 H ASP A 47 7.539 6.651 -0.633 1.00 24.42 H new ATOM 0 HA ASP A 47 9.121 5.184 1.357 1.00 5.31 H new ATOM 0 HB2 ASP A 47 10.824 6.790 0.853 1.00 40.53 H new ATOM 0 HB3 ASP A 47 10.132 6.290 -0.677 1.00 40.53 H new ATOM 226 N ALA A 48 9.291 7.444 2.999 1.00 43.24 N ATOM 227 CA ALA A 48 8.989 8.208 4.215 1.00 11.31 C ATOM 228 C ALA A 48 8.393 9.601 3.929 1.00 74.25 C ATOM 229 O ALA A 48 7.922 10.277 4.846 1.00 63.02 O ATOM 230 CB ALA A 48 10.238 8.332 5.080 1.00 72.34 C ATOM 0 H ALA A 48 10.286 7.296 2.832 1.00 43.24 H new ATOM 0 HA ALA A 48 8.222 7.650 4.752 1.00 11.31 H new ATOM 0 HB1 ALA A 48 10.003 8.901 5.980 1.00 72.34 H new ATOM 0 HB2 ALA A 48 10.587 7.338 5.360 1.00 72.34 H new ATOM 0 HB3 ALA A 48 11.019 8.846 4.520 1.00 72.34 H new ATOM 236 N ASP A 49 8.422 10.044 2.673 1.00 52.01 N ATOM 237 CA ASP A 49 7.797 11.320 2.300 1.00 31.22 C ATOM 238 C ASP A 49 6.362 11.114 1.785 1.00 64.21 C ATOM 239 O ASP A 49 5.566 12.054 1.733 1.00 1.21 O ATOM 240 CB ASP A 49 8.638 12.048 1.245 1.00 23.22 C ATOM 241 CG ASP A 49 9.955 12.565 1.805 1.00 60.41 C ATOM 242 OD1 ASP A 49 9.928 13.302 2.813 1.00 71.33 O ATOM 243 OD2 ASP A 49 11.022 12.245 1.244 1.00 15.30 O ATOM 0 H ASP A 49 8.866 9.547 1.901 1.00 52.01 H new ATOM 0 HA ASP A 49 7.749 11.936 3.198 1.00 31.22 H new ATOM 0 HB2 ASP A 49 8.841 11.370 0.416 1.00 23.22 H new ATOM 0 HB3 ASP A 49 8.066 12.883 0.842 1.00 23.22 H new ATOM 248 N GLY A 50 6.030 9.877 1.421 1.00 13.15 N ATOM 249 CA GLY A 50 4.697 9.574 0.903 1.00 53.50 C ATOM 250 C GLY A 50 4.653 9.477 -0.619 1.00 74.41 C ATOM 251 O GLY A 50 3.575 9.487 -1.219 1.00 73.25 O ATOM 0 H GLY A 50 6.658 9.075 1.474 1.00 13.15 H new ATOM 0 HA2 GLY A 50 4.353 8.632 1.331 1.00 53.50 H new ATOM 0 HA3 GLY A 50 4.002 10.346 1.232 1.00 53.50 H new ATOM 255 N ALA A 51 5.821 9.367 -1.239 1.00 23.42 N ATOM 256 CA ALA A 51 5.922 9.231 -2.701 1.00 43.50 C ATOM 257 C ALA A 51 6.044 7.755 -3.102 1.00 60.20 C ATOM 258 O ALA A 51 6.965 7.061 -2.668 1.00 11.11 O ATOM 259 CB ALA A 51 7.110 10.031 -3.222 1.00 13.41 C ATOM 0 H ALA A 51 6.720 9.369 -0.757 1.00 23.42 H new ATOM 0 HA ALA A 51 5.012 9.628 -3.150 1.00 43.50 H new ATOM 0 HB1 ALA A 51 7.175 9.923 -4.305 1.00 13.41 H new ATOM 0 HB2 ALA A 51 6.979 11.083 -2.970 1.00 13.41 H new ATOM 0 HB3 ALA A 51 8.027 9.660 -2.765 1.00 13.41 H new ATOM 265 N GLU A 52 5.111 7.276 -3.924 1.00 35.32 N ATOM 266 CA GLU A 52 5.058 5.852 -4.267 1.00 62.15 C ATOM 267 C GLU A 52 6.265 5.433 -5.123 1.00 53.52 C ATOM 268 O GLU A 52 6.357 5.717 -6.317 1.00 32.13 O ATOM 269 CB GLU A 52 3.711 5.499 -4.926 1.00 44.41 C ATOM 270 CG GLU A 52 3.469 6.189 -6.248 1.00 60.55 C ATOM 271 CD GLU A 52 2.019 6.108 -6.725 1.00 41.51 C ATOM 272 OE1 GLU A 52 1.431 5.010 -6.713 1.00 51.40 O ATOM 273 OE2 GLU A 52 1.451 7.153 -7.111 1.00 52.03 O ATOM 0 H GLU A 52 4.387 7.845 -4.362 1.00 35.32 H new ATOM 0 HA GLU A 52 5.124 5.274 -3.345 1.00 62.15 H new ATOM 0 HB2 GLU A 52 3.665 4.421 -5.078 1.00 44.41 H new ATOM 0 HB3 GLU A 52 2.905 5.759 -4.240 1.00 44.41 H new ATOM 0 HG2 GLU A 52 3.755 7.237 -6.159 1.00 60.55 H new ATOM 0 HG3 GLU A 52 4.117 5.745 -7.004 1.00 60.55 H new ATOM 280 N ILE A 53 7.196 4.760 -4.462 1.00 13.34 N ATOM 281 CA ILE A 53 8.467 4.337 -5.056 1.00 54.42 C ATOM 282 C ILE A 53 8.314 3.076 -5.915 1.00 54.23 C ATOM 283 O ILE A 53 9.295 2.548 -6.442 1.00 63.33 O ATOM 284 CB ILE A 53 9.490 4.046 -3.935 1.00 63.12 C ATOM 285 CG1 ILE A 53 8.884 3.031 -2.950 1.00 3.22 C ATOM 286 CG2 ILE A 53 9.892 5.337 -3.222 1.00 51.33 C ATOM 287 CD1 ILE A 53 9.769 2.696 -1.776 1.00 3.35 C ATOM 0 H ILE A 53 7.093 4.486 -3.485 1.00 13.34 H new ATOM 0 HA ILE A 53 8.810 5.149 -5.698 1.00 54.42 H new ATOM 0 HB ILE A 53 10.394 3.620 -4.370 1.00 63.12 H new ATOM 0 HG12 ILE A 53 7.939 3.426 -2.576 1.00 3.22 H new ATOM 0 HG13 ILE A 53 8.654 2.112 -3.490 1.00 3.22 H new ATOM 0 HG21 ILE A 53 10.613 5.110 -2.437 1.00 51.33 H new ATOM 0 HG22 ILE A 53 10.341 6.024 -3.939 1.00 51.33 H new ATOM 0 HG23 ILE A 53 9.009 5.799 -2.781 1.00 51.33 H new ATOM 0 HD11 ILE A 53 9.264 1.974 -1.134 1.00 3.35 H new ATOM 0 HD12 ILE A 53 10.705 2.269 -2.136 1.00 3.35 H new ATOM 0 HD13 ILE A 53 9.979 3.602 -1.208 1.00 3.35 H new ATOM 299 N ALA A 54 7.087 2.604 -6.060 1.00 71.40 N ATOM 300 CA ALA A 54 6.824 1.348 -6.764 1.00 40.23 C ATOM 301 C ALA A 54 5.429 1.363 -7.392 1.00 74.12 C ATOM 302 O ALA A 54 4.511 1.968 -6.839 1.00 20.02 O ATOM 303 CB ALA A 54 6.957 0.165 -5.805 1.00 31.15 C ATOM 0 H ALA A 54 6.253 3.068 -5.701 1.00 71.40 H new ATOM 0 HA ALA A 54 7.560 1.241 -7.560 1.00 40.23 H new ATOM 0 HB1 ALA A 54 6.759 -0.763 -6.342 1.00 31.15 H new ATOM 0 HB2 ALA A 54 7.967 0.139 -5.397 1.00 31.15 H new ATOM 0 HB3 ALA A 54 6.240 0.274 -4.991 1.00 31.15 H new ATOM 309 N PRO A 55 5.241 0.706 -8.552 1.00 52.41 N ATOM 310 CA PRO A 55 3.928 0.635 -9.202 1.00 53.33 C ATOM 311 C PRO A 55 2.809 0.220 -8.249 1.00 32.31 C ATOM 312 O PRO A 55 2.909 -0.786 -7.534 1.00 61.04 O ATOM 313 CB PRO A 55 4.116 -0.415 -10.285 1.00 13.12 C ATOM 314 CG PRO A 55 5.561 -0.314 -10.638 1.00 31.42 C ATOM 315 CD PRO A 55 6.276 0.008 -9.342 1.00 40.25 C ATOM 0 HA PRO A 55 3.623 1.610 -9.581 1.00 53.33 H new ATOM 0 HB2 PRO A 55 3.862 -1.411 -9.923 1.00 13.12 H new ATOM 0 HB3 PRO A 55 3.480 -0.217 -11.148 1.00 13.12 H new ATOM 0 HG2 PRO A 55 5.926 -1.248 -11.065 1.00 31.42 H new ATOM 0 HG3 PRO A 55 5.729 0.464 -11.382 1.00 31.42 H new ATOM 0 HD2 PRO A 55 6.626 -0.894 -8.840 1.00 40.25 H new ATOM 0 HD3 PRO A 55 7.149 0.639 -9.509 1.00 40.25 H new ATOM 323 N SER A 56 1.745 0.998 -8.257 1.00 13.32 N ATOM 324 CA SER A 56 0.632 0.807 -7.337 1.00 33.24 C ATOM 325 C SER A 56 -0.494 -0.018 -7.963 1.00 50.04 C ATOM 326 O SER A 56 -0.519 -0.250 -9.175 1.00 35.42 O ATOM 327 CB SER A 56 0.119 2.168 -6.879 1.00 22.11 C ATOM 328 OG SER A 56 -0.149 3.027 -7.977 1.00 5.33 O ATOM 0 H SER A 56 1.624 1.781 -8.899 1.00 13.32 H new ATOM 0 HA SER A 56 0.991 0.244 -6.476 1.00 33.24 H new ATOM 0 HB2 SER A 56 -0.789 2.035 -6.291 1.00 22.11 H new ATOM 0 HB3 SER A 56 0.857 2.633 -6.225 1.00 22.11 H new ATOM 0 HG SER A 56 0.299 3.887 -7.836 1.00 5.33 H new ATOM 334 N ASP A 57 -1.427 -0.459 -7.129 1.00 51.34 N ATOM 335 CA ASP A 57 -2.483 -1.375 -7.560 1.00 41.31 C ATOM 336 C ASP A 57 -3.883 -0.829 -7.265 1.00 44.30 C ATOM 337 O ASP A 57 -4.112 -0.183 -6.243 1.00 12.44 O ATOM 338 CB ASP A 57 -2.295 -2.728 -6.865 1.00 63.33 C ATOM 339 CG ASP A 57 -1.014 -3.425 -7.303 1.00 63.30 C ATOM 340 OD1 ASP A 57 -1.049 -4.181 -8.301 1.00 70.32 O ATOM 341 OD2 ASP A 57 0.036 -3.213 -6.665 1.00 24.35 O ATOM 0 H ASP A 57 -1.476 -0.197 -6.144 1.00 51.34 H new ATOM 0 HA ASP A 57 -2.403 -1.490 -8.641 1.00 41.31 H new ATOM 0 HB2 ASP A 57 -2.276 -2.581 -5.785 1.00 63.33 H new ATOM 0 HB3 ASP A 57 -3.149 -3.369 -7.084 1.00 63.33 H new ATOM 346 N THR A 58 -4.813 -1.085 -8.176 1.00 63.52 N ATOM 347 CA THR A 58 -6.227 -0.761 -7.960 1.00 23.42 C ATOM 348 C THR A 58 -7.029 -2.038 -7.675 1.00 12.02 C ATOM 349 O THR A 58 -7.313 -2.820 -8.583 1.00 32.21 O ATOM 350 CB THR A 58 -6.843 -0.037 -9.184 1.00 51.44 C ATOM 351 OG1 THR A 58 -6.168 1.209 -9.417 1.00 41.11 O ATOM 352 CG2 THR A 58 -8.335 0.225 -8.983 1.00 53.34 C ATOM 0 H THR A 58 -4.617 -1.518 -9.078 1.00 63.52 H new ATOM 0 HA THR A 58 -6.277 -0.091 -7.101 1.00 23.42 H new ATOM 0 HB THR A 58 -6.719 -0.689 -10.049 1.00 51.44 H new ATOM 0 HG1 THR A 58 -6.565 1.656 -10.194 1.00 41.11 H new ATOM 0 HG21 THR A 58 -8.736 0.734 -9.859 1.00 53.34 H new ATOM 0 HG22 THR A 58 -8.855 -0.723 -8.844 1.00 53.34 H new ATOM 0 HG23 THR A 58 -8.479 0.851 -8.102 1.00 53.34 H new ATOM 360 N LEU A 59 -7.380 -2.248 -6.412 1.00 62.03 N ATOM 361 CA LEU A 59 -8.103 -3.451 -5.993 1.00 73.23 C ATOM 362 C LEU A 59 -9.610 -3.328 -6.263 1.00 12.41 C ATOM 363 O LEU A 59 -10.301 -2.513 -5.651 1.00 2.55 O ATOM 364 CB LEU A 59 -7.852 -3.726 -4.501 1.00 73.11 C ATOM 365 CG LEU A 59 -6.375 -3.936 -4.117 1.00 54.11 C ATOM 366 CD1 LEU A 59 -6.237 -4.237 -2.626 1.00 43.21 C ATOM 367 CD2 LEU A 59 -5.746 -5.048 -4.953 1.00 62.31 C ATOM 0 H LEU A 59 -7.176 -1.598 -5.653 1.00 62.03 H new ATOM 0 HA LEU A 59 -7.727 -4.288 -6.582 1.00 73.23 H new ATOM 0 HB2 LEU A 59 -8.247 -2.892 -3.922 1.00 73.11 H new ATOM 0 HB3 LEU A 59 -8.417 -4.612 -4.210 1.00 73.11 H new ATOM 0 HG LEU A 59 -5.839 -3.010 -4.327 1.00 54.11 H new ATOM 0 HD11 LEU A 59 -5.185 -4.381 -2.380 1.00 43.21 H new ATOM 0 HD12 LEU A 59 -6.634 -3.402 -2.048 1.00 43.21 H new ATOM 0 HD13 LEU A 59 -6.794 -5.143 -2.385 1.00 43.21 H new ATOM 0 HD21 LEU A 59 -4.703 -5.176 -4.662 1.00 62.31 H new ATOM 0 HD22 LEU A 59 -6.287 -5.979 -4.785 1.00 62.31 H new ATOM 0 HD23 LEU A 59 -5.798 -4.783 -6.009 1.00 62.31 H new ATOM 379 N THR A 60 -10.103 -4.138 -7.201 1.00 43.54 N ATOM 380 CA THR A 60 -11.539 -4.200 -7.516 1.00 51.11 C ATOM 381 C THR A 60 -12.245 -5.280 -6.677 1.00 32.40 C ATOM 382 O THR A 60 -13.471 -5.430 -6.724 1.00 4.51 O ATOM 383 CB THR A 60 -11.764 -4.493 -9.021 1.00 1.45 C ATOM 384 OG1 THR A 60 -13.164 -4.455 -9.341 1.00 63.45 O ATOM 385 CG2 THR A 60 -11.190 -5.852 -9.416 1.00 44.10 C ATOM 0 H THR A 60 -9.528 -4.766 -7.762 1.00 43.54 H new ATOM 0 HA THR A 60 -11.966 -3.227 -7.273 1.00 51.11 H new ATOM 0 HB THR A 60 -11.243 -3.718 -9.584 1.00 1.45 H new ATOM 0 HG1 THR A 60 -13.686 -4.737 -8.561 1.00 63.45 H new ATOM 0 HG21 THR A 60 -11.365 -6.026 -10.478 1.00 44.10 H new ATOM 0 HG22 THR A 60 -10.118 -5.866 -9.218 1.00 44.10 H new ATOM 0 HG23 THR A 60 -11.677 -6.635 -8.835 1.00 44.10 H new ATOM 393 N ASP A 61 -11.448 -6.041 -5.929 1.00 4.03 N ATOM 394 CA ASP A 61 -11.952 -7.083 -5.030 1.00 42.45 C ATOM 395 C ASP A 61 -12.669 -6.473 -3.813 1.00 43.24 C ATOM 396 O ASP A 61 -12.127 -5.585 -3.157 1.00 22.34 O ATOM 397 CB ASP A 61 -10.782 -7.949 -4.549 1.00 74.40 C ATOM 398 CG ASP A 61 -10.015 -8.582 -5.699 1.00 21.11 C ATOM 399 OD1 ASP A 61 -9.305 -7.848 -6.422 1.00 71.21 O ATOM 400 OD2 ASP A 61 -10.114 -9.817 -5.885 1.00 45.51 O ATOM 0 H ASP A 61 -10.432 -5.954 -5.928 1.00 4.03 H new ATOM 0 HA ASP A 61 -12.670 -7.691 -5.580 1.00 42.45 H new ATOM 0 HB2 ASP A 61 -10.102 -7.338 -3.956 1.00 74.40 H new ATOM 0 HB3 ASP A 61 -11.160 -8.733 -3.893 1.00 74.40 H new ATOM 405 N TYR A 62 -13.878 -6.960 -3.508 1.00 21.02 N ATOM 406 CA TYR A 62 -14.645 -6.461 -2.353 1.00 75.24 C ATOM 407 C TYR A 62 -13.808 -6.514 -1.065 1.00 63.31 C ATOM 408 O TYR A 62 -13.816 -5.584 -0.267 1.00 43.23 O ATOM 409 CB TYR A 62 -15.949 -7.254 -2.167 1.00 70.55 C ATOM 410 CG TYR A 62 -16.726 -6.859 -0.917 1.00 63.02 C ATOM 411 CD1 TYR A 62 -17.378 -5.628 -0.834 1.00 25.20 C ATOM 412 CD2 TYR A 62 -16.797 -7.710 0.184 1.00 20.15 C ATOM 413 CE1 TYR A 62 -18.069 -5.260 0.307 1.00 15.04 C ATOM 414 CE2 TYR A 62 -17.491 -7.348 1.324 1.00 53.23 C ATOM 415 CZ TYR A 62 -18.123 -6.123 1.382 1.00 63.41 C ATOM 416 OH TYR A 62 -18.802 -5.755 2.524 1.00 11.31 O ATOM 0 H TYR A 62 -14.346 -7.694 -4.039 1.00 21.02 H new ATOM 0 HA TYR A 62 -14.899 -5.421 -2.558 1.00 75.24 H new ATOM 0 HB2 TYR A 62 -16.583 -7.106 -3.041 1.00 70.55 H new ATOM 0 HB3 TYR A 62 -15.715 -8.317 -2.119 1.00 70.55 H new ATOM 0 HD1 TYR A 62 -17.343 -4.951 -1.675 1.00 25.20 H new ATOM 0 HD2 TYR A 62 -16.301 -8.669 0.146 1.00 20.15 H new ATOM 0 HE1 TYR A 62 -18.564 -4.301 0.356 1.00 15.04 H new ATOM 0 HE2 TYR A 62 -17.538 -8.022 2.166 1.00 53.23 H new ATOM 0 HH TYR A 62 -18.944 -6.543 3.088 1.00 11.31 H new ATOM 426 N HIS A 63 -13.104 -7.618 -0.852 1.00 1.20 N ATOM 427 CA HIS A 63 -12.146 -7.709 0.249 1.00 34.50 C ATOM 428 C HIS A 63 -10.755 -7.274 -0.209 1.00 63.25 C ATOM 429 O HIS A 63 -9.964 -8.096 -0.680 1.00 45.31 O ATOM 430 CB HIS A 63 -12.085 -9.132 0.817 1.00 60.33 C ATOM 431 CG HIS A 63 -13.168 -9.440 1.796 1.00 1.40 C ATOM 432 ND1 HIS A 63 -13.894 -10.606 1.775 1.00 44.53 N ATOM 433 CD2 HIS A 63 -13.621 -8.739 2.864 1.00 75.02 C ATOM 434 CE1 HIS A 63 -14.739 -10.615 2.779 1.00 61.21 C ATOM 435 NE2 HIS A 63 -14.597 -9.495 3.458 1.00 63.24 N ATOM 0 H HIS A 63 -13.175 -8.461 -1.422 1.00 1.20 H new ATOM 0 HA HIS A 63 -12.487 -7.038 1.037 1.00 34.50 H new ATOM 0 HB2 HIS A 63 -12.140 -9.844 -0.007 1.00 60.33 H new ATOM 0 HB3 HIS A 63 -11.119 -9.278 1.301 1.00 60.33 H new ATOM 0 HD2 HIS A 63 -13.277 -7.767 3.186 1.00 75.02 H new ATOM 0 HE1 HIS A 63 -15.435 -11.408 3.010 1.00 61.21 H new ATOM 0 HE2 HIS A 63 -15.127 -9.234 4.290 1.00 63.24 H new ATOM 444 N TYR A 64 -10.466 -5.980 -0.088 1.00 42.33 N ATOM 445 CA TYR A 64 -9.165 -5.462 -0.492 1.00 21.31 C ATOM 446 C TYR A 64 -8.078 -5.880 0.511 1.00 1.41 C ATOM 447 O TYR A 64 -7.832 -5.219 1.517 1.00 51.15 O ATOM 448 CB TYR A 64 -9.205 -3.931 -0.690 1.00 72.23 C ATOM 449 CG TYR A 64 -9.460 -3.096 0.561 1.00 71.05 C ATOM 450 CD1 TYR A 64 -10.733 -2.984 1.108 1.00 64.15 C ATOM 451 CD2 TYR A 64 -8.424 -2.397 1.177 1.00 54.12 C ATOM 452 CE1 TYR A 64 -10.963 -2.207 2.230 1.00 41.15 C ATOM 453 CE2 TYR A 64 -8.650 -1.616 2.294 1.00 55.22 C ATOM 454 CZ TYR A 64 -9.920 -1.526 2.817 1.00 75.24 C ATOM 455 OH TYR A 64 -10.149 -0.742 3.926 1.00 31.14 O ATOM 0 H TYR A 64 -11.108 -5.280 0.282 1.00 42.33 H new ATOM 0 HA TYR A 64 -8.911 -5.900 -1.457 1.00 21.31 H new ATOM 0 HB2 TYR A 64 -8.256 -3.617 -1.124 1.00 72.23 H new ATOM 0 HB3 TYR A 64 -9.981 -3.700 -1.420 1.00 72.23 H new ATOM 0 HD1 TYR A 64 -11.556 -3.512 0.650 1.00 64.15 H new ATOM 0 HD2 TYR A 64 -7.425 -2.467 0.773 1.00 54.12 H new ATOM 0 HE1 TYR A 64 -11.958 -2.135 2.644 1.00 41.15 H new ATOM 0 HE2 TYR A 64 -7.834 -1.079 2.755 1.00 55.22 H new ATOM 0 HH TYR A 64 -9.307 -0.332 4.216 1.00 31.14 H new ATOM 465 N VAL A 65 -7.464 -7.027 0.250 1.00 64.21 N ATOM 466 CA VAL A 65 -6.379 -7.537 1.085 1.00 11.14 C ATOM 467 C VAL A 65 -5.037 -7.351 0.366 1.00 74.34 C ATOM 468 O VAL A 65 -4.751 -8.024 -0.627 1.00 52.04 O ATOM 469 CB VAL A 65 -6.604 -9.034 1.424 1.00 45.02 C ATOM 470 CG1 VAL A 65 -5.455 -9.584 2.269 1.00 61.31 C ATOM 471 CG2 VAL A 65 -7.953 -9.235 2.133 1.00 22.41 C ATOM 0 H VAL A 65 -7.700 -7.628 -0.540 1.00 64.21 H new ATOM 0 HA VAL A 65 -6.365 -6.975 2.019 1.00 11.14 H new ATOM 0 HB VAL A 65 -6.626 -9.592 0.488 1.00 45.02 H new ATOM 0 HG11 VAL A 65 -5.638 -10.635 2.492 1.00 61.31 H new ATOM 0 HG12 VAL A 65 -4.520 -9.488 1.718 1.00 61.31 H new ATOM 0 HG13 VAL A 65 -5.387 -9.022 3.200 1.00 61.31 H new ATOM 0 HG21 VAL A 65 -8.090 -10.292 2.361 1.00 22.41 H new ATOM 0 HG22 VAL A 65 -7.967 -8.659 3.058 1.00 22.41 H new ATOM 0 HG23 VAL A 65 -8.760 -8.897 1.483 1.00 22.41 H new ATOM 481 N SER A 66 -4.219 -6.429 0.868 1.00 42.13 N ATOM 482 CA SER A 66 -2.969 -6.046 0.194 1.00 33.10 C ATOM 483 C SER A 66 -1.741 -6.749 0.785 1.00 51.12 C ATOM 484 O SER A 66 -1.784 -7.292 1.888 1.00 30.05 O ATOM 485 CB SER A 66 -2.774 -4.524 0.270 1.00 55.00 C ATOM 486 OG SER A 66 -2.682 -4.086 1.617 1.00 72.33 O ATOM 0 H SER A 66 -4.395 -5.930 1.740 1.00 42.13 H new ATOM 0 HA SER A 66 -3.060 -6.362 -0.845 1.00 33.10 H new ATOM 0 HB2 SER A 66 -1.869 -4.243 -0.269 1.00 55.00 H new ATOM 0 HB3 SER A 66 -3.607 -4.023 -0.222 1.00 55.00 H new ATOM 0 HG SER A 66 -3.560 -4.159 2.046 1.00 72.33 H new ATOM 492 N THR A 67 -0.645 -6.732 0.027 1.00 74.24 N ATOM 493 CA THR A 67 0.630 -7.327 0.457 1.00 41.02 C ATOM 494 C THR A 67 1.812 -6.394 0.144 1.00 41.52 C ATOM 495 O THR A 67 1.819 -5.723 -0.889 1.00 41.22 O ATOM 496 CB THR A 67 0.888 -8.687 -0.242 1.00 61.52 C ATOM 497 OG1 THR A 67 0.762 -8.543 -1.669 1.00 71.54 O ATOM 498 CG2 THR A 67 -0.073 -9.764 0.251 1.00 22.41 C ATOM 0 H THR A 67 -0.611 -6.308 -0.900 1.00 74.24 H new ATOM 0 HA THR A 67 0.552 -7.479 1.533 1.00 41.02 H new ATOM 0 HB THR A 67 1.903 -8.998 0.007 1.00 61.52 H new ATOM 0 HG1 THR A 67 0.928 -9.407 -2.101 1.00 71.54 H new ATOM 0 HG21 THR A 67 0.138 -10.703 -0.261 1.00 22.41 H new ATOM 0 HG22 THR A 67 0.053 -9.900 1.325 1.00 22.41 H new ATOM 0 HG23 THR A 67 -1.099 -9.460 0.042 1.00 22.41 H new ATOM 506 N PRO A 68 2.830 -6.334 1.028 1.00 33.24 N ATOM 507 CA PRO A 68 4.036 -5.511 0.797 1.00 71.53 C ATOM 508 C PRO A 68 4.928 -6.061 -0.333 1.00 53.30 C ATOM 509 O PRO A 68 5.141 -7.270 -0.441 1.00 11.35 O ATOM 510 CB PRO A 68 4.771 -5.570 2.145 1.00 4.03 C ATOM 511 CG PRO A 68 4.320 -6.853 2.761 1.00 62.24 C ATOM 512 CD PRO A 68 2.891 -7.053 2.320 1.00 61.54 C ATOM 0 HA PRO A 68 3.780 -4.501 0.478 1.00 71.53 H new ATOM 0 HB2 PRO A 68 5.852 -5.554 2.008 1.00 4.03 H new ATOM 0 HB3 PRO A 68 4.516 -4.717 2.774 1.00 4.03 H new ATOM 0 HG2 PRO A 68 4.947 -7.683 2.435 1.00 62.24 H new ATOM 0 HG3 PRO A 68 4.389 -6.808 3.848 1.00 62.24 H new ATOM 0 HD2 PRO A 68 2.650 -8.110 2.204 1.00 61.54 H new ATOM 0 HD3 PRO A 68 2.186 -6.642 3.043 1.00 61.54 H new ATOM 520 N LYS A 69 5.448 -5.164 -1.170 1.00 53.01 N ATOM 521 CA LYS A 69 6.327 -5.552 -2.279 1.00 1.50 C ATOM 522 C LYS A 69 7.793 -5.414 -1.907 1.00 45.01 C ATOM 523 O LYS A 69 8.205 -4.470 -1.227 1.00 52.25 O ATOM 524 CB LYS A 69 6.030 -4.711 -3.525 1.00 22.33 C ATOM 525 CG LYS A 69 4.650 -4.959 -4.124 1.00 42.50 C ATOM 526 CD LYS A 69 4.391 -4.077 -5.351 1.00 42.15 C ATOM 527 CE LYS A 69 2.997 -4.305 -5.923 1.00 52.12 C ATOM 528 NZ LYS A 69 2.699 -3.406 -7.073 1.00 44.24 N ATOM 0 H LYS A 69 5.277 -4.161 -1.103 1.00 53.01 H new ATOM 0 HA LYS A 69 6.127 -6.601 -2.497 1.00 1.50 H new ATOM 0 HB2 LYS A 69 6.119 -3.655 -3.268 1.00 22.33 H new ATOM 0 HB3 LYS A 69 6.786 -4.920 -4.281 1.00 22.33 H new ATOM 0 HG2 LYS A 69 4.560 -6.008 -4.406 1.00 42.50 H new ATOM 0 HG3 LYS A 69 3.887 -4.765 -3.370 1.00 42.50 H new ATOM 0 HD2 LYS A 69 4.505 -3.028 -5.076 1.00 42.15 H new ATOM 0 HD3 LYS A 69 5.138 -4.289 -6.116 1.00 42.15 H new ATOM 0 HE2 LYS A 69 2.904 -5.343 -6.244 1.00 52.12 H new ATOM 0 HE3 LYS A 69 2.256 -4.146 -5.140 1.00 52.12 H new ATOM 0 HZ1 LYS A 69 1.684 -3.452 -7.296 1.00 44.24 H new ATOM 0 HZ2 LYS A 69 2.955 -2.429 -6.825 1.00 44.24 H new ATOM 0 HZ3 LYS A 69 3.249 -3.709 -7.902 1.00 44.24 H new ATOM 542 N ASP A 70 8.571 -6.372 -2.367 1.00 12.32 N ATOM 543 CA ASP A 70 9.989 -6.402 -2.103 1.00 10.13 C ATOM 544 C ASP A 70 10.741 -5.395 -2.998 1.00 12.44 C ATOM 545 O ASP A 70 11.091 -5.682 -4.145 1.00 24.43 O ATOM 546 CB ASP A 70 10.495 -7.832 -2.286 1.00 21.13 C ATOM 547 CG ASP A 70 10.340 -8.364 -3.704 1.00 31.20 C ATOM 548 OD1 ASP A 70 9.197 -8.415 -4.210 1.00 34.13 O ATOM 549 OD2 ASP A 70 11.361 -8.747 -4.317 1.00 50.11 O ATOM 0 H ASP A 70 8.235 -7.150 -2.934 1.00 12.32 H new ATOM 0 HA ASP A 70 10.180 -6.096 -1.074 1.00 10.13 H new ATOM 0 HB2 ASP A 70 11.548 -7.873 -2.006 1.00 21.13 H new ATOM 0 HB3 ASP A 70 9.957 -8.488 -1.601 1.00 21.13 H new ATOM 554 N ILE A 71 10.945 -4.191 -2.473 1.00 62.21 N ATOM 555 CA ILE A 71 11.581 -3.110 -3.229 1.00 23.12 C ATOM 556 C ILE A 71 13.099 -3.066 -2.972 1.00 2.52 C ATOM 557 O ILE A 71 13.541 -2.838 -1.841 1.00 43.24 O ATOM 558 CB ILE A 71 10.945 -1.744 -2.860 1.00 71.54 C ATOM 559 CG1 ILE A 71 9.413 -1.816 -3.008 1.00 33.44 C ATOM 560 CG2 ILE A 71 11.520 -0.625 -3.729 1.00 4.12 C ATOM 561 CD1 ILE A 71 8.691 -0.563 -2.564 1.00 43.13 C ATOM 0 H ILE A 71 10.679 -3.935 -1.522 1.00 62.21 H new ATOM 0 HA ILE A 71 11.418 -3.307 -4.289 1.00 23.12 H new ATOM 0 HB ILE A 71 11.185 -1.519 -1.821 1.00 71.54 H new ATOM 0 HG12 ILE A 71 9.168 -2.013 -4.052 1.00 33.44 H new ATOM 0 HG13 ILE A 71 9.042 -2.661 -2.428 1.00 33.44 H new ATOM 0 HG21 ILE A 71 11.059 0.323 -3.453 1.00 4.12 H new ATOM 0 HG22 ILE A 71 12.598 -0.563 -3.577 1.00 4.12 H new ATOM 0 HG23 ILE A 71 11.313 -0.836 -4.778 1.00 4.12 H new ATOM 0 HD11 ILE A 71 7.617 -0.694 -2.700 1.00 43.13 H new ATOM 0 HD12 ILE A 71 8.903 -0.374 -1.512 1.00 43.13 H new ATOM 0 HD13 ILE A 71 9.031 0.284 -3.160 1.00 43.13 H new ATOM 573 N PRO A 72 13.923 -3.295 -4.018 1.00 14.20 N ATOM 574 CA PRO A 72 15.393 -3.278 -3.892 1.00 63.20 C ATOM 575 C PRO A 72 15.926 -1.922 -3.391 1.00 5.13 C ATOM 576 O PRO A 72 15.740 -0.890 -4.035 1.00 62.53 O ATOM 577 CB PRO A 72 15.887 -3.573 -5.319 1.00 35.14 C ATOM 578 CG PRO A 72 14.724 -3.265 -6.205 1.00 14.11 C ATOM 579 CD PRO A 72 13.499 -3.590 -5.400 1.00 1.11 C ATOM 0 HA PRO A 72 15.745 -4.002 -3.157 1.00 63.20 H new ATOM 0 HB2 PRO A 72 16.750 -2.957 -5.573 1.00 35.14 H new ATOM 0 HB3 PRO A 72 16.196 -4.613 -5.422 1.00 35.14 H new ATOM 0 HG2 PRO A 72 14.728 -2.217 -6.505 1.00 14.11 H new ATOM 0 HG3 PRO A 72 14.760 -3.859 -7.119 1.00 14.11 H new ATOM 0 HD2 PRO A 72 12.646 -2.981 -5.699 1.00 1.11 H new ATOM 0 HD3 PRO A 72 13.203 -4.633 -5.518 1.00 1.11 H new ATOM 587 N GLY A 73 16.585 -1.937 -2.234 1.00 0.32 N ATOM 588 CA GLY A 73 17.114 -0.710 -1.646 1.00 52.33 C ATOM 589 C GLY A 73 16.135 -0.024 -0.697 1.00 14.44 C ATOM 590 O GLY A 73 16.398 1.078 -0.220 1.00 24.42 O ATOM 0 H GLY A 73 16.764 -2.780 -1.689 1.00 0.32 H new ATOM 0 HA2 GLY A 73 18.032 -0.941 -1.105 1.00 52.33 H new ATOM 0 HA3 GLY A 73 17.380 -0.018 -2.445 1.00 52.33 H new ATOM 594 N TYR A 74 14.995 -0.667 -0.430 1.00 12.51 N ATOM 595 CA TYR A 74 13.992 -0.135 0.507 1.00 4.41 C ATOM 596 C TYR A 74 13.539 -1.189 1.536 1.00 63.10 C ATOM 597 O TYR A 74 13.485 -2.386 1.247 1.00 1.21 O ATOM 598 CB TYR A 74 12.775 0.413 -0.254 1.00 13.24 C ATOM 599 CG TYR A 74 13.002 1.787 -0.859 1.00 14.12 C ATOM 600 CD1 TYR A 74 13.613 1.941 -2.101 1.00 72.51 C ATOM 601 CD2 TYR A 74 12.600 2.934 -0.182 1.00 51.25 C ATOM 602 CE1 TYR A 74 13.818 3.195 -2.643 1.00 55.14 C ATOM 603 CE2 TYR A 74 12.800 4.188 -0.721 1.00 24.11 C ATOM 604 CZ TYR A 74 13.409 4.314 -1.950 1.00 34.42 C ATOM 605 OH TYR A 74 13.605 5.565 -2.490 1.00 3.10 O ATOM 0 H TYR A 74 14.740 -1.561 -0.850 1.00 12.51 H new ATOM 0 HA TYR A 74 14.470 0.678 1.055 1.00 4.41 H new ATOM 0 HB2 TYR A 74 12.510 -0.285 -1.048 1.00 13.24 H new ATOM 0 HB3 TYR A 74 11.924 0.461 0.425 1.00 13.24 H new ATOM 0 HD1 TYR A 74 13.931 1.066 -2.649 1.00 72.51 H new ATOM 0 HD2 TYR A 74 12.123 2.841 0.782 1.00 51.25 H new ATOM 0 HE1 TYR A 74 14.297 3.298 -3.606 1.00 55.14 H new ATOM 0 HE2 TYR A 74 12.480 5.067 -0.182 1.00 24.11 H new ATOM 0 HH TYR A 74 13.259 6.245 -1.875 1.00 3.10 H new ATOM 615 N LYS A 75 13.222 -0.717 2.740 1.00 73.21 N ATOM 616 CA LYS A 75 12.790 -1.580 3.851 1.00 43.24 C ATOM 617 C LYS A 75 11.377 -1.216 4.325 1.00 54.55 C ATOM 618 O LYS A 75 11.101 -0.055 4.623 1.00 73.05 O ATOM 619 CB LYS A 75 13.771 -1.435 5.027 1.00 61.13 C ATOM 620 CG LYS A 75 13.378 -2.237 6.269 1.00 24.43 C ATOM 621 CD LYS A 75 14.402 -2.097 7.396 1.00 62.05 C ATOM 622 CE LYS A 75 15.760 -2.677 7.010 1.00 20.00 C ATOM 623 NZ LYS A 75 15.693 -4.144 6.763 1.00 41.25 N ATOM 0 H LYS A 75 13.256 0.274 2.979 1.00 73.21 H new ATOM 0 HA LYS A 75 12.778 -2.610 3.494 1.00 43.24 H new ATOM 0 HB2 LYS A 75 14.762 -1.752 4.701 1.00 61.13 H new ATOM 0 HB3 LYS A 75 13.846 -0.381 5.296 1.00 61.13 H new ATOM 0 HG2 LYS A 75 12.403 -1.901 6.623 1.00 24.43 H new ATOM 0 HG3 LYS A 75 13.275 -3.289 6.002 1.00 24.43 H new ATOM 0 HD2 LYS A 75 14.517 -1.044 7.652 1.00 62.05 H new ATOM 0 HD3 LYS A 75 14.032 -2.603 8.287 1.00 62.05 H new ATOM 0 HE2 LYS A 75 16.127 -2.175 6.114 1.00 20.00 H new ATOM 0 HE3 LYS A 75 16.479 -2.476 7.805 1.00 20.00 H new ATOM 0 HZ1 LYS A 75 16.656 -4.525 6.671 1.00 41.25 H new ATOM 0 HZ2 LYS A 75 15.211 -4.608 7.559 1.00 41.25 H new ATOM 0 HZ3 LYS A 75 15.164 -4.325 5.886 1.00 41.25 H new ATOM 637 N LEU A 76 10.481 -2.201 4.400 1.00 62.41 N ATOM 638 CA LEU A 76 9.132 -1.963 4.915 1.00 72.12 C ATOM 639 C LEU A 76 9.160 -1.571 6.402 1.00 43.54 C ATOM 640 O LEU A 76 9.501 -2.384 7.267 1.00 62.03 O ATOM 641 CB LEU A 76 8.257 -3.205 4.722 1.00 14.53 C ATOM 642 CG LEU A 76 6.817 -3.074 5.248 1.00 54.41 C ATOM 643 CD1 LEU A 76 6.025 -2.051 4.435 1.00 70.34 C ATOM 644 CD2 LEU A 76 6.122 -4.432 5.247 1.00 43.54 C ATOM 0 H LEU A 76 10.662 -3.163 4.113 1.00 62.41 H new ATOM 0 HA LEU A 76 8.706 -1.133 4.351 1.00 72.12 H new ATOM 0 HB2 LEU A 76 8.219 -3.443 3.659 1.00 14.53 H new ATOM 0 HB3 LEU A 76 8.735 -4.048 5.221 1.00 14.53 H new ATOM 0 HG LEU A 76 6.862 -2.715 6.276 1.00 54.41 H new ATOM 0 HD11 LEU A 76 5.011 -1.979 4.829 1.00 70.34 H new ATOM 0 HD12 LEU A 76 6.511 -1.077 4.503 1.00 70.34 H new ATOM 0 HD13 LEU A 76 5.987 -2.365 3.392 1.00 70.34 H new ATOM 0 HD21 LEU A 76 5.105 -4.320 5.622 1.00 43.54 H new ATOM 0 HD22 LEU A 76 6.093 -4.825 4.231 1.00 43.54 H new ATOM 0 HD23 LEU A 76 6.671 -5.122 5.887 1.00 43.54 H new ATOM 656 N ARG A 77 8.811 -0.321 6.689 1.00 55.01 N ATOM 657 CA ARG A 77 8.711 0.163 8.068 1.00 65.12 C ATOM 658 C ARG A 77 7.477 -0.422 8.762 1.00 11.12 C ATOM 659 O ARG A 77 7.578 -1.105 9.784 1.00 63.33 O ATOM 660 CB ARG A 77 8.620 1.699 8.092 1.00 52.30 C ATOM 661 CG ARG A 77 8.393 2.282 9.489 1.00 71.45 C ATOM 662 CD ARG A 77 8.197 3.797 9.454 1.00 40.11 C ATOM 663 NE ARG A 77 9.342 4.486 8.864 1.00 1.55 N ATOM 664 CZ ARG A 77 9.535 5.776 8.899 1.00 14.21 C ATOM 665 NH1 ARG A 77 8.706 6.558 9.514 1.00 52.14 N ATOM 666 NH2 ARG A 77 10.572 6.282 8.321 1.00 21.43 N ATOM 0 H ARG A 77 8.591 0.381 5.983 1.00 55.01 H new ATOM 0 HA ARG A 77 9.607 -0.158 8.600 1.00 65.12 H new ATOM 0 HB2 ARG A 77 9.539 2.115 7.680 1.00 52.30 H new ATOM 0 HB3 ARG A 77 7.806 2.016 7.440 1.00 52.30 H new ATOM 0 HG2 ARG A 77 7.518 1.814 9.939 1.00 71.45 H new ATOM 0 HG3 ARG A 77 9.245 2.042 10.125 1.00 71.45 H new ATOM 0 HD2 ARG A 77 7.299 4.033 8.883 1.00 40.11 H new ATOM 0 HD3 ARG A 77 8.036 4.165 10.467 1.00 40.11 H new ATOM 0 HE ARG A 77 10.043 3.916 8.389 1.00 1.55 H new ATOM 0 HH11 ARG A 77 7.887 6.168 9.981 1.00 52.14 H new ATOM 0 HH12 ARG A 77 8.872 7.564 9.532 1.00 52.14 H new ATOM 0 HH21 ARG A 77 11.235 5.674 7.840 1.00 21.43 H new ATOM 0 HH22 ARG A 77 10.728 7.290 8.345 1.00 21.43 H new ATOM 680 N GLU A 78 6.310 -0.158 8.183 1.00 33.33 N ATOM 681 CA GLU A 78 5.043 -0.532 8.804 1.00 20.45 C ATOM 682 C GLU A 78 3.968 -0.848 7.755 1.00 40.13 C ATOM 683 O GLU A 78 4.010 -0.354 6.623 1.00 5.21 O ATOM 684 CB GLU A 78 4.559 0.609 9.706 1.00 33.43 C ATOM 685 CG GLU A 78 3.312 0.280 10.514 1.00 34.01 C ATOM 686 CD GLU A 78 2.759 1.488 11.252 1.00 64.21 C ATOM 687 OE1 GLU A 78 3.359 1.898 12.266 1.00 75.24 O ATOM 688 OE2 GLU A 78 1.721 2.032 10.821 1.00 13.51 O ATOM 0 H GLU A 78 6.215 0.314 7.284 1.00 33.33 H new ATOM 0 HA GLU A 78 5.211 -1.433 9.394 1.00 20.45 H new ATOM 0 HB2 GLU A 78 5.362 0.880 10.392 1.00 33.43 H new ATOM 0 HB3 GLU A 78 4.358 1.485 9.089 1.00 33.43 H new ATOM 0 HG2 GLU A 78 2.546 -0.116 9.848 1.00 34.01 H new ATOM 0 HG3 GLU A 78 3.546 -0.505 11.233 1.00 34.01 H new ATOM 695 N ILE A 79 3.012 -1.675 8.153 1.00 55.24 N ATOM 696 CA ILE A 79 1.857 -2.007 7.321 1.00 25.35 C ATOM 697 C ILE A 79 0.614 -1.231 7.793 1.00 5.13 C ATOM 698 O ILE A 79 0.225 -1.322 8.960 1.00 41.42 O ATOM 699 CB ILE A 79 1.571 -3.530 7.352 1.00 31.23 C ATOM 700 CG1 ILE A 79 2.736 -4.293 6.701 1.00 23.32 C ATOM 701 CG2 ILE A 79 0.250 -3.855 6.654 1.00 74.50 C ATOM 702 CD1 ILE A 79 2.564 -5.796 6.690 1.00 30.23 C ATOM 0 H ILE A 79 3.012 -2.137 9.062 1.00 55.24 H new ATOM 0 HA ILE A 79 2.088 -1.719 6.295 1.00 25.35 H new ATOM 0 HB ILE A 79 1.480 -3.846 8.391 1.00 31.23 H new ATOM 0 HG12 ILE A 79 2.855 -3.945 5.675 1.00 23.32 H new ATOM 0 HG13 ILE A 79 3.657 -4.048 7.230 1.00 23.32 H new ATOM 0 HG21 ILE A 79 0.074 -4.930 6.690 1.00 74.50 H new ATOM 0 HG22 ILE A 79 -0.565 -3.337 7.159 1.00 74.50 H new ATOM 0 HG23 ILE A 79 0.298 -3.530 5.615 1.00 74.50 H new ATOM 0 HD11 ILE A 79 3.429 -6.258 6.214 1.00 30.23 H new ATOM 0 HD12 ILE A 79 2.476 -6.160 7.714 1.00 30.23 H new ATOM 0 HD13 ILE A 79 1.663 -6.055 6.135 1.00 30.23 H new ATOM 714 N PRO A 80 -0.019 -0.446 6.892 1.00 72.22 N ATOM 715 CA PRO A 80 -1.204 0.369 7.221 1.00 4.20 C ATOM 716 C PRO A 80 -2.288 -0.422 7.984 1.00 23.40 C ATOM 717 O PRO A 80 -2.656 -1.535 7.602 1.00 23.45 O ATOM 718 CB PRO A 80 -1.728 0.837 5.845 1.00 13.13 C ATOM 719 CG PRO A 80 -0.931 0.082 4.825 1.00 13.31 C ATOM 720 CD PRO A 80 0.370 -0.282 5.486 1.00 55.41 C ATOM 0 HA PRO A 80 -0.947 1.191 7.889 1.00 4.20 H new ATOM 0 HB2 PRO A 80 -2.793 0.629 5.741 1.00 13.13 H new ATOM 0 HB3 PRO A 80 -1.600 1.913 5.723 1.00 13.13 H new ATOM 0 HG2 PRO A 80 -1.464 -0.811 4.499 1.00 13.31 H new ATOM 0 HG3 PRO A 80 -0.759 0.692 3.938 1.00 13.31 H new ATOM 0 HD2 PRO A 80 0.792 -1.198 5.073 1.00 55.41 H new ATOM 0 HD3 PRO A 80 1.120 0.499 5.362 1.00 55.41 H new ATOM 728 N HIS A 81 -2.796 0.167 9.068 1.00 31.05 N ATOM 729 CA HIS A 81 -3.781 -0.498 9.937 1.00 11.53 C ATOM 730 C HIS A 81 -5.028 -0.967 9.156 1.00 63.24 C ATOM 731 O HIS A 81 -5.730 -1.883 9.581 1.00 41.31 O ATOM 732 CB HIS A 81 -4.197 0.441 11.081 1.00 53.55 C ATOM 733 CG HIS A 81 -5.063 1.592 10.655 1.00 51.32 C ATOM 734 ND1 HIS A 81 -6.329 1.798 11.155 1.00 4.55 N ATOM 735 CD2 HIS A 81 -4.843 2.602 9.778 1.00 41.23 C ATOM 736 CE1 HIS A 81 -6.846 2.880 10.613 1.00 30.33 C ATOM 737 NE2 HIS A 81 -5.967 3.387 9.774 1.00 71.12 N ATOM 0 H HIS A 81 -2.543 1.108 9.370 1.00 31.05 H new ATOM 0 HA HIS A 81 -3.302 -1.386 10.349 1.00 11.53 H new ATOM 0 HB2 HIS A 81 -4.729 -0.139 11.835 1.00 53.55 H new ATOM 0 HB3 HIS A 81 -3.299 0.835 11.557 1.00 53.55 H new ATOM 0 HD2 HIS A 81 -3.949 2.759 9.192 1.00 41.23 H new ATOM 0 HE1 HIS A 81 -7.826 3.284 10.821 1.00 30.33 H new ATOM 0 HE2 HIS A 81 -6.101 4.228 9.212 1.00 71.12 H new ATOM 746 N ASN A 82 -5.276 -0.342 8.007 1.00 72.33 N ATOM 747 CA ASN A 82 -6.446 -0.650 7.170 1.00 3.42 C ATOM 748 C ASN A 82 -6.059 -1.423 5.892 1.00 23.20 C ATOM 749 O ASN A 82 -6.850 -1.513 4.953 1.00 50.51 O ATOM 750 CB ASN A 82 -7.155 0.657 6.790 1.00 2.21 C ATOM 751 CG ASN A 82 -6.237 1.639 6.079 1.00 61.05 C ATOM 752 OD1 ASN A 82 -5.043 1.707 6.356 1.00 23.10 O ATOM 753 ND2 ASN A 82 -6.781 2.392 5.147 1.00 71.34 N ATOM 0 H ASN A 82 -4.677 0.391 7.626 1.00 72.33 H new ATOM 0 HA ASN A 82 -7.113 -1.289 7.749 1.00 3.42 H new ATOM 0 HB2 ASN A 82 -8.005 0.430 6.147 1.00 2.21 H new ATOM 0 HB3 ASN A 82 -7.552 1.125 7.691 1.00 2.21 H new ATOM 0 HD21 ASN A 82 -6.207 3.058 4.630 1.00 71.34 H new ATOM 0 HD22 ASN A 82 -7.777 2.310 4.942 1.00 71.34 H new ATOM 760 N ALA A 83 -4.855 -1.999 5.878 1.00 3.23 N ATOM 761 CA ALA A 83 -4.327 -2.705 4.695 1.00 14.54 C ATOM 762 C ALA A 83 -5.215 -3.876 4.240 1.00 2.03 C ATOM 763 O ALA A 83 -5.139 -4.310 3.088 1.00 30.23 O ATOM 764 CB ALA A 83 -2.915 -3.206 4.978 1.00 33.31 C ATOM 0 H ALA A 83 -4.219 -1.993 6.675 1.00 3.23 H new ATOM 0 HA ALA A 83 -4.316 -1.983 3.878 1.00 14.54 H new ATOM 0 HB1 ALA A 83 -2.531 -3.726 4.101 1.00 33.31 H new ATOM 0 HB2 ALA A 83 -2.268 -2.360 5.210 1.00 33.31 H new ATOM 0 HB3 ALA A 83 -2.935 -3.891 5.826 1.00 33.31 H new ATOM 770 N THR A 84 -6.036 -4.395 5.149 1.00 23.31 N ATOM 771 CA THR A 84 -6.921 -5.527 4.845 1.00 43.33 C ATOM 772 C THR A 84 -8.353 -5.260 5.326 1.00 64.20 C ATOM 773 O THR A 84 -8.563 -4.767 6.438 1.00 74.05 O ATOM 774 CB THR A 84 -6.419 -6.835 5.508 1.00 22.14 C ATOM 775 OG1 THR A 84 -6.419 -6.700 6.940 1.00 12.11 O ATOM 776 CG2 THR A 84 -5.012 -7.193 5.039 1.00 54.24 C ATOM 0 H THR A 84 -6.110 -4.052 6.107 1.00 23.31 H new ATOM 0 HA THR A 84 -6.913 -5.642 3.761 1.00 43.33 H new ATOM 0 HB THR A 84 -7.099 -7.634 5.212 1.00 22.14 H new ATOM 0 HG1 THR A 84 -6.102 -7.533 7.347 1.00 12.11 H new ATOM 0 HG21 THR A 84 -4.691 -8.115 5.523 1.00 54.24 H new ATOM 0 HG22 THR A 84 -5.013 -7.332 3.958 1.00 54.24 H new ATOM 0 HG23 THR A 84 -4.325 -6.388 5.300 1.00 54.24 H new ATOM 784 N GLY A 85 -9.335 -5.577 4.486 1.00 2.21 N ATOM 785 CA GLY A 85 -10.735 -5.419 4.873 1.00 3.42 C ATOM 786 C GLY A 85 -11.690 -5.423 3.684 1.00 5.11 C ATOM 787 O GLY A 85 -11.311 -5.805 2.578 1.00 33.41 O ATOM 0 H GLY A 85 -9.191 -5.941 3.544 1.00 2.21 H new ATOM 0 HA2 GLY A 85 -11.010 -6.224 5.555 1.00 3.42 H new ATOM 0 HA3 GLY A 85 -10.851 -4.484 5.421 1.00 3.42 H new ATOM 791 N ASN A 86 -12.934 -5.006 3.913 1.00 63.12 N ATOM 792 CA ASN A 86 -13.941 -4.924 2.846 1.00 43.11 C ATOM 793 C ASN A 86 -14.137 -3.476 2.369 1.00 52.41 C ATOM 794 O ASN A 86 -14.096 -2.537 3.166 1.00 44.21 O ATOM 795 CB ASN A 86 -15.281 -5.505 3.325 1.00 3.24 C ATOM 796 CG ASN A 86 -15.817 -4.837 4.580 1.00 11.43 C ATOM 797 OD1 ASN A 86 -15.061 -4.393 5.437 1.00 32.23 O ATOM 798 ND2 ASN A 86 -17.127 -4.764 4.700 1.00 55.04 N ATOM 0 H ASN A 86 -13.274 -4.718 4.830 1.00 63.12 H new ATOM 0 HA ASN A 86 -13.577 -5.513 2.004 1.00 43.11 H new ATOM 0 HB2 ASN A 86 -16.017 -5.405 2.527 1.00 3.24 H new ATOM 0 HB3 ASN A 86 -15.159 -6.571 3.515 1.00 3.24 H new ATOM 0 HD21 ASN A 86 -17.540 -4.328 5.524 1.00 55.04 H new ATOM 0 HD22 ASN A 86 -17.728 -5.143 3.968 1.00 55.04 H new ATOM 805 N ILE A 87 -14.342 -3.295 1.064 1.00 22.13 N ATOM 806 CA ILE A 87 -14.560 -1.962 0.503 1.00 44.03 C ATOM 807 C ILE A 87 -15.930 -1.421 0.926 1.00 74.34 C ATOM 808 O ILE A 87 -16.956 -1.727 0.315 1.00 4.35 O ATOM 809 CB ILE A 87 -14.468 -1.959 -1.046 1.00 74.52 C ATOM 810 CG1 ILE A 87 -13.135 -2.568 -1.514 1.00 24.34 C ATOM 811 CG2 ILE A 87 -14.622 -0.536 -1.582 1.00 20.35 C ATOM 812 CD1 ILE A 87 -12.960 -2.577 -3.020 1.00 70.43 C ATOM 0 H ILE A 87 -14.362 -4.050 0.379 1.00 22.13 H new ATOM 0 HA ILE A 87 -13.770 -1.321 0.893 1.00 44.03 H new ATOM 0 HB ILE A 87 -15.279 -2.571 -1.440 1.00 74.52 H new ATOM 0 HG12 ILE A 87 -12.314 -2.009 -1.066 1.00 24.34 H new ATOM 0 HG13 ILE A 87 -13.064 -3.591 -1.143 1.00 24.34 H new ATOM 0 HG21 ILE A 87 -14.556 -0.548 -2.670 1.00 20.35 H new ATOM 0 HG22 ILE A 87 -15.591 -0.137 -1.282 1.00 20.35 H new ATOM 0 HG23 ILE A 87 -13.829 0.093 -1.177 1.00 20.35 H new ATOM 0 HD11 ILE A 87 -11.997 -3.021 -3.272 1.00 70.43 H new ATOM 0 HD12 ILE A 87 -13.759 -3.161 -3.476 1.00 70.43 H new ATOM 0 HD13 ILE A 87 -12.998 -1.555 -3.397 1.00 70.43 H new ATOM 824 N THR A 88 -15.937 -0.649 2.002 1.00 50.24 N ATOM 825 CA THR A 88 -17.160 -0.020 2.500 1.00 32.14 C ATOM 826 C THR A 88 -17.250 1.440 2.050 1.00 54.54 C ATOM 827 O THR A 88 -18.332 2.028 2.020 1.00 5.43 O ATOM 828 CB THR A 88 -17.221 -0.085 4.045 1.00 22.43 C ATOM 829 OG1 THR A 88 -16.074 0.570 4.612 1.00 13.44 O ATOM 830 CG2 THR A 88 -17.263 -1.535 4.529 1.00 51.22 C ATOM 0 H THR A 88 -15.105 -0.439 2.554 1.00 50.24 H new ATOM 0 HA THR A 88 -18.004 -0.571 2.084 1.00 32.14 H new ATOM 0 HB THR A 88 -18.131 0.421 4.368 1.00 22.43 H new ATOM 0 HG1 THR A 88 -16.167 1.540 4.509 1.00 13.44 H new ATOM 0 HG21 THR A 88 -17.306 -1.554 5.618 1.00 51.22 H new ATOM 0 HG22 THR A 88 -18.146 -2.029 4.123 1.00 51.22 H new ATOM 0 HG23 THR A 88 -16.368 -2.057 4.192 1.00 51.22 H new ATOM 838 N ASP A 89 -16.106 2.016 1.690 1.00 4.21 N ATOM 839 CA ASP A 89 -16.029 3.412 1.257 1.00 30.21 C ATOM 840 C ASP A 89 -15.294 3.539 -0.088 1.00 44.20 C ATOM 841 O ASP A 89 -14.570 2.632 -0.501 1.00 11.01 O ATOM 842 CB ASP A 89 -15.317 4.252 2.324 1.00 74.33 C ATOM 843 CG ASP A 89 -16.066 4.258 3.646 1.00 34.40 C ATOM 844 OD1 ASP A 89 -17.020 5.052 3.787 1.00 4.30 O ATOM 845 OD2 ASP A 89 -15.718 3.461 4.546 1.00 40.22 O ATOM 0 H ASP A 89 -15.208 1.532 1.689 1.00 4.21 H new ATOM 0 HA ASP A 89 -17.046 3.782 1.123 1.00 30.21 H new ATOM 0 HB2 ASP A 89 -14.312 3.861 2.480 1.00 74.33 H new ATOM 0 HB3 ASP A 89 -15.209 5.276 1.965 1.00 74.33 H new ATOM 850 N THR A 90 -15.482 4.668 -0.765 1.00 32.22 N ATOM 851 CA THR A 90 -14.837 4.910 -2.065 1.00 12.01 C ATOM 852 C THR A 90 -13.592 5.802 -1.931 1.00 2.31 C ATOM 853 O THR A 90 -13.501 6.627 -1.024 1.00 64.14 O ATOM 854 CB THR A 90 -15.813 5.556 -3.077 1.00 2.41 C ATOM 855 OG1 THR A 90 -15.124 5.858 -4.301 1.00 1.05 O ATOM 856 CG2 THR A 90 -16.444 6.828 -2.512 1.00 43.45 C ATOM 0 H THR A 90 -16.074 5.433 -0.441 1.00 32.22 H new ATOM 0 HA THR A 90 -14.532 3.932 -2.437 1.00 12.01 H new ATOM 0 HB THR A 90 -16.611 4.840 -3.274 1.00 2.41 H new ATOM 0 HG1 THR A 90 -15.749 6.265 -4.937 1.00 1.05 H new ATOM 0 HG21 THR A 90 -17.124 7.255 -3.249 1.00 43.45 H new ATOM 0 HG22 THR A 90 -16.998 6.587 -1.604 1.00 43.45 H new ATOM 0 HG23 THR A 90 -15.661 7.550 -2.279 1.00 43.45 H new ATOM 864 N GLY A 91 -12.638 5.628 -2.848 1.00 34.42 N ATOM 865 CA GLY A 91 -11.401 6.412 -2.820 1.00 52.21 C ATOM 866 C GLY A 91 -10.485 6.068 -1.644 1.00 63.12 C ATOM 867 O GLY A 91 -9.823 6.947 -1.084 1.00 35.31 O ATOM 0 H GLY A 91 -12.697 4.957 -3.614 1.00 34.42 H new ATOM 0 HA2 GLY A 91 -10.858 6.252 -3.752 1.00 52.21 H new ATOM 0 HA3 GLY A 91 -11.653 7.472 -2.776 1.00 52.21 H new ATOM 871 N ILE A 92 -10.439 4.790 -1.270 1.00 13.41 N ATOM 872 CA ILE A 92 -9.583 4.335 -0.166 1.00 13.45 C ATOM 873 C ILE A 92 -8.148 4.075 -0.655 1.00 64.02 C ATOM 874 O ILE A 92 -7.941 3.506 -1.729 1.00 3.11 O ATOM 875 CB ILE A 92 -10.142 3.046 0.493 1.00 3.12 C ATOM 876 CG1 ILE A 92 -11.565 3.286 1.031 1.00 61.23 C ATOM 877 CG2 ILE A 92 -9.216 2.567 1.613 1.00 61.03 C ATOM 878 CD1 ILE A 92 -12.187 2.069 1.691 1.00 24.34 C ATOM 0 H ILE A 92 -10.983 4.049 -1.712 1.00 13.41 H new ATOM 0 HA ILE A 92 -9.572 5.131 0.578 1.00 13.45 H new ATOM 0 HB ILE A 92 -10.190 2.266 -0.267 1.00 3.12 H new ATOM 0 HG12 ILE A 92 -11.537 4.103 1.752 1.00 61.23 H new ATOM 0 HG13 ILE A 92 -12.204 3.608 0.209 1.00 61.23 H new ATOM 0 HG21 ILE A 92 -9.626 1.662 2.062 1.00 61.03 H new ATOM 0 HG22 ILE A 92 -8.229 2.353 1.203 1.00 61.03 H new ATOM 0 HG23 ILE A 92 -9.133 3.344 2.373 1.00 61.03 H new ATOM 0 HD11 ILE A 92 -13.188 2.318 2.044 1.00 24.34 H new ATOM 0 HD12 ILE A 92 -12.249 1.255 0.969 1.00 24.34 H new ATOM 0 HD13 ILE A 92 -11.572 1.759 2.535 1.00 24.34 H new ATOM 890 N ILE A 93 -7.161 4.500 0.135 1.00 43.42 N ATOM 891 CA ILE A 93 -5.752 4.315 -0.224 1.00 73.54 C ATOM 892 C ILE A 93 -4.987 3.519 0.846 1.00 42.14 C ATOM 893 O ILE A 93 -4.839 3.961 1.988 1.00 34.04 O ATOM 894 CB ILE A 93 -5.040 5.673 -0.455 1.00 72.53 C ATOM 895 CG1 ILE A 93 -5.739 6.447 -1.587 1.00 3.21 C ATOM 896 CG2 ILE A 93 -3.556 5.458 -0.777 1.00 70.54 C ATOM 897 CD1 ILE A 93 -5.061 7.749 -1.959 1.00 70.44 C ATOM 0 H ILE A 93 -7.309 4.974 1.026 1.00 43.42 H new ATOM 0 HA ILE A 93 -5.747 3.746 -1.154 1.00 73.54 H new ATOM 0 HB ILE A 93 -5.102 6.262 0.460 1.00 72.53 H new ATOM 0 HG12 ILE A 93 -5.788 5.811 -2.471 1.00 3.21 H new ATOM 0 HG13 ILE A 93 -6.766 6.657 -1.288 1.00 3.21 H new ATOM 0 HG21 ILE A 93 -3.075 6.423 -0.936 1.00 70.54 H new ATOM 0 HG22 ILE A 93 -3.074 4.944 0.055 1.00 70.54 H new ATOM 0 HG23 ILE A 93 -3.463 4.854 -1.679 1.00 70.54 H new ATOM 0 HD11 ILE A 93 -5.616 8.231 -2.763 1.00 70.44 H new ATOM 0 HD12 ILE A 93 -5.035 8.407 -1.090 1.00 70.44 H new ATOM 0 HD13 ILE A 93 -4.043 7.547 -2.291 1.00 70.44 H new ATOM 909 N VAL A 94 -4.515 2.335 0.466 1.00 41.00 N ATOM 910 CA VAL A 94 -3.655 1.525 1.332 1.00 42.52 C ATOM 911 C VAL A 94 -2.181 1.883 1.090 1.00 53.42 C ATOM 912 O VAL A 94 -1.587 1.485 0.089 1.00 11.51 O ATOM 913 CB VAL A 94 -3.873 0.012 1.083 1.00 71.00 C ATOM 914 CG1 VAL A 94 -2.925 -0.825 1.940 1.00 31.40 C ATOM 915 CG2 VAL A 94 -5.328 -0.375 1.351 1.00 73.15 C ATOM 0 H VAL A 94 -4.713 1.911 -0.440 1.00 41.00 H new ATOM 0 HA VAL A 94 -3.919 1.742 2.367 1.00 42.52 H new ATOM 0 HB VAL A 94 -3.651 -0.193 0.036 1.00 71.00 H new ATOM 0 HG11 VAL A 94 -3.098 -1.884 1.746 1.00 31.40 H new ATOM 0 HG12 VAL A 94 -1.894 -0.575 1.692 1.00 31.40 H new ATOM 0 HG13 VAL A 94 -3.106 -0.615 2.994 1.00 31.40 H new ATOM 0 HG21 VAL A 94 -5.460 -1.442 1.170 1.00 73.15 H new ATOM 0 HG22 VAL A 94 -5.580 -0.149 2.387 1.00 73.15 H new ATOM 0 HG23 VAL A 94 -5.983 0.189 0.687 1.00 73.15 H new ATOM 925 N ARG A 95 -1.597 2.644 2.006 1.00 5.41 N ATOM 926 CA ARG A 95 -0.257 3.201 1.798 1.00 23.55 C ATOM 927 C ARG A 95 0.811 2.525 2.681 1.00 13.35 C ATOM 928 O ARG A 95 0.858 2.736 3.893 1.00 41.20 O ATOM 929 CB ARG A 95 -0.297 4.714 2.059 1.00 11.32 C ATOM 930 CG ARG A 95 1.026 5.425 1.820 1.00 13.12 C ATOM 931 CD ARG A 95 0.903 6.938 1.982 1.00 53.11 C ATOM 932 NE ARG A 95 0.115 7.536 0.909 1.00 73.15 N ATOM 933 CZ ARG A 95 -0.289 8.777 0.885 1.00 65.33 C ATOM 934 NH1 ARG A 95 -0.024 9.588 1.864 1.00 13.11 N ATOM 935 NH2 ARG A 95 -0.958 9.200 -0.131 1.00 51.13 N ATOM 0 H ARG A 95 -2.024 2.892 2.899 1.00 5.41 H new ATOM 0 HA ARG A 95 0.032 3.006 0.765 1.00 23.55 H new ATOM 0 HB2 ARG A 95 -1.057 5.161 1.419 1.00 11.32 H new ATOM 0 HB3 ARG A 95 -0.607 4.885 3.090 1.00 11.32 H new ATOM 0 HG2 ARG A 95 1.772 5.046 2.518 1.00 13.12 H new ATOM 0 HG3 ARG A 95 1.384 5.196 0.816 1.00 13.12 H new ATOM 0 HD2 ARG A 95 0.440 7.164 2.942 1.00 53.11 H new ATOM 0 HD3 ARG A 95 1.897 7.384 1.995 1.00 53.11 H new ATOM 0 HE ARG A 95 -0.139 6.941 0.120 1.00 73.15 H new ATOM 0 HH11 ARG A 95 0.508 9.259 2.669 1.00 13.11 H new ATOM 0 HH12 ARG A 95 -0.348 10.554 1.828 1.00 13.11 H new ATOM 0 HH21 ARG A 95 -1.166 8.568 -0.904 1.00 51.13 H new ATOM 0 HH22 ARG A 95 -1.280 10.167 -0.163 1.00 51.13 H new ATOM 949 N TYR A 96 1.661 1.710 2.056 1.00 53.13 N ATOM 950 CA TYR A 96 2.796 1.070 2.740 1.00 14.54 C ATOM 951 C TYR A 96 4.009 2.014 2.813 1.00 21.41 C ATOM 952 O TYR A 96 4.318 2.714 1.850 1.00 54.43 O ATOM 953 CB TYR A 96 3.188 -0.228 2.015 1.00 63.34 C ATOM 954 CG TYR A 96 2.247 -1.389 2.276 1.00 11.14 C ATOM 955 CD1 TYR A 96 0.965 -1.412 1.738 1.00 3.01 C ATOM 956 CD2 TYR A 96 2.640 -2.454 3.076 1.00 42.50 C ATOM 957 CE1 TYR A 96 0.107 -2.466 1.989 1.00 72.04 C ATOM 958 CE2 TYR A 96 1.787 -3.509 3.331 1.00 52.31 C ATOM 959 CZ TYR A 96 0.523 -3.511 2.787 1.00 5.52 C ATOM 960 OH TYR A 96 -0.332 -4.558 3.054 1.00 62.13 O ATOM 0 H TYR A 96 1.587 1.473 1.067 1.00 53.13 H new ATOM 0 HA TYR A 96 2.484 0.836 3.758 1.00 14.54 H new ATOM 0 HB2 TYR A 96 3.223 -0.036 0.943 1.00 63.34 H new ATOM 0 HB3 TYR A 96 4.194 -0.513 2.321 1.00 63.34 H new ATOM 0 HD1 TYR A 96 0.635 -0.594 1.115 1.00 3.01 H new ATOM 0 HD2 TYR A 96 3.631 -2.457 3.506 1.00 42.50 H new ATOM 0 HE1 TYR A 96 -0.885 -2.471 1.562 1.00 72.04 H new ATOM 0 HE2 TYR A 96 2.110 -4.329 3.955 1.00 52.31 H new ATOM 0 HH TYR A 96 -1.166 -4.435 2.554 1.00 62.13 H new ATOM 970 N ILE A 97 4.698 2.019 3.957 1.00 34.33 N ATOM 971 CA ILE A 97 5.848 2.910 4.175 1.00 43.10 C ATOM 972 C ILE A 97 7.182 2.148 4.083 1.00 3.42 C ATOM 973 O ILE A 97 7.378 1.143 4.769 1.00 3.51 O ATOM 974 CB ILE A 97 5.759 3.595 5.563 1.00 22.21 C ATOM 975 CG1 ILE A 97 4.393 4.287 5.740 1.00 64.33 C ATOM 976 CG2 ILE A 97 6.900 4.596 5.748 1.00 23.40 C ATOM 977 CD1 ILE A 97 4.112 5.378 4.722 1.00 2.24 C ATOM 0 H ILE A 97 4.481 1.416 4.750 1.00 34.33 H new ATOM 0 HA ILE A 97 5.816 3.664 3.389 1.00 43.10 H new ATOM 0 HB ILE A 97 5.855 2.826 6.329 1.00 22.21 H new ATOM 0 HG12 ILE A 97 3.606 3.535 5.677 1.00 64.33 H new ATOM 0 HG13 ILE A 97 4.343 4.717 6.740 1.00 64.33 H new ATOM 0 HG21 ILE A 97 6.818 5.065 6.729 1.00 23.40 H new ATOM 0 HG22 ILE A 97 7.855 4.077 5.673 1.00 23.40 H new ATOM 0 HG23 ILE A 97 6.842 5.361 4.974 1.00 23.40 H new ATOM 0 HD11 ILE A 97 3.132 5.814 4.917 1.00 2.24 H new ATOM 0 HD12 ILE A 97 4.875 6.153 4.799 1.00 2.24 H new ATOM 0 HD13 ILE A 97 4.127 4.952 3.719 1.00 2.24 H new ATOM 989 N TYR A 98 8.096 2.629 3.237 1.00 53.34 N ATOM 990 CA TYR A 98 9.428 2.021 3.100 1.00 70.13 C ATOM 991 C TYR A 98 10.551 3.043 3.346 1.00 14.15 C ATOM 992 O TYR A 98 10.565 4.123 2.756 1.00 12.02 O ATOM 993 CB TYR A 98 9.618 1.411 1.700 1.00 64.11 C ATOM 994 CG TYR A 98 8.667 0.277 1.350 1.00 22.23 C ATOM 995 CD1 TYR A 98 7.344 0.526 0.996 1.00 10.24 C ATOM 996 CD2 TYR A 98 9.101 -1.044 1.362 1.00 20.10 C ATOM 997 CE1 TYR A 98 6.485 -0.508 0.667 1.00 24.42 C ATOM 998 CE2 TYR A 98 8.251 -2.080 1.031 1.00 11.12 C ATOM 999 CZ TYR A 98 6.944 -1.809 0.685 1.00 10.24 C ATOM 1000 OH TYR A 98 6.094 -2.845 0.358 1.00 43.14 O ATOM 0 H TYR A 98 7.941 3.438 2.635 1.00 53.34 H new ATOM 0 HA TYR A 98 9.488 1.237 3.855 1.00 70.13 H new ATOM 0 HB2 TYR A 98 9.503 2.202 0.959 1.00 64.11 H new ATOM 0 HB3 TYR A 98 10.641 1.044 1.618 1.00 64.11 H new ATOM 0 HD1 TYR A 98 6.982 1.543 0.978 1.00 10.24 H new ATOM 0 HD2 TYR A 98 10.122 -1.264 1.635 1.00 20.10 H new ATOM 0 HE1 TYR A 98 5.461 -0.298 0.398 1.00 24.42 H new ATOM 0 HE2 TYR A 98 8.608 -3.099 1.043 1.00 11.12 H new ATOM 0 HH TYR A 98 5.767 -3.271 1.178 1.00 43.14 H new ATOM 1010 N ASP A 99 11.485 2.687 4.218 1.00 14.12 N ATOM 1011 CA ASP A 99 12.706 3.470 4.425 1.00 15.33 C ATOM 1012 C ASP A 99 13.778 3.079 3.401 1.00 20.25 C ATOM 1013 O ASP A 99 14.027 1.890 3.184 1.00 30.34 O ATOM 1014 CB ASP A 99 13.241 3.230 5.838 1.00 33.23 C ATOM 1015 CG ASP A 99 12.380 3.878 6.901 1.00 5.31 C ATOM 1016 OD1 ASP A 99 11.279 3.371 7.165 1.00 34.44 O ATOM 1017 OD2 ASP A 99 12.802 4.905 7.476 1.00 44.41 O ATOM 0 H ASP A 99 11.423 1.853 4.801 1.00 14.12 H new ATOM 0 HA ASP A 99 12.466 4.525 4.297 1.00 15.33 H new ATOM 0 HB2 ASP A 99 13.297 2.158 6.024 1.00 33.23 H new ATOM 0 HB3 ASP A 99 14.256 3.620 5.910 1.00 33.23 H new ATOM 1022 N LYS A 100 14.420 4.058 2.770 1.00 20.10 N ATOM 1023 CA LYS A 100 15.451 3.744 1.782 1.00 34.41 C ATOM 1024 C LYS A 100 16.725 3.250 2.472 1.00 71.34 C ATOM 1025 O LYS A 100 17.387 3.994 3.196 1.00 0.42 O ATOM 1026 CB LYS A 100 15.768 4.945 0.880 1.00 51.42 C ATOM 1027 CG LYS A 100 16.579 4.553 -0.353 1.00 52.33 C ATOM 1028 CD LYS A 100 16.829 5.730 -1.286 1.00 13.20 C ATOM 1029 CE LYS A 100 17.548 5.288 -2.555 1.00 20.52 C ATOM 1030 NZ LYS A 100 17.740 6.410 -3.508 1.00 45.43 N ATOM 0 H LYS A 100 14.252 5.053 2.919 1.00 20.10 H new ATOM 0 HA LYS A 100 15.058 2.950 1.147 1.00 34.41 H new ATOM 0 HB2 LYS A 100 14.836 5.414 0.564 1.00 51.42 H new ATOM 0 HB3 LYS A 100 16.321 5.689 1.453 1.00 51.42 H new ATOM 0 HG2 LYS A 100 17.535 4.135 -0.037 1.00 52.33 H new ATOM 0 HG3 LYS A 100 16.052 3.769 -0.896 1.00 52.33 H new ATOM 0 HD2 LYS A 100 15.880 6.197 -1.547 1.00 13.20 H new ATOM 0 HD3 LYS A 100 17.425 6.484 -0.772 1.00 13.20 H new ATOM 0 HE2 LYS A 100 18.518 4.866 -2.293 1.00 20.52 H new ATOM 0 HE3 LYS A 100 16.976 4.496 -3.038 1.00 20.52 H new ATOM 0 HZ1 LYS A 100 18.233 6.065 -4.356 1.00 45.43 H new ATOM 0 HZ2 LYS A 100 16.814 6.797 -3.779 1.00 45.43 H new ATOM 0 HZ3 LYS A 100 18.308 7.155 -3.057 1.00 45.43 H new ATOM 1044 N ILE A 101 17.062 1.989 2.244 1.00 13.22 N ATOM 1045 CA ILE A 101 18.201 1.370 2.912 1.00 22.32 C ATOM 1046 C ILE A 101 19.526 1.963 2.409 1.00 23.10 C ATOM 1047 O ILE A 101 19.985 1.651 1.306 1.00 13.33 O ATOM 1048 CB ILE A 101 18.208 -0.166 2.707 1.00 2.11 C ATOM 1049 CG1 ILE A 101 16.835 -0.763 3.066 1.00 61.22 C ATOM 1050 CG2 ILE A 101 19.304 -0.815 3.547 1.00 62.54 C ATOM 1051 CD1 ILE A 101 16.751 -2.266 2.894 1.00 4.40 C ATOM 0 H ILE A 101 16.564 1.373 1.602 1.00 13.22 H new ATOM 0 HA ILE A 101 18.101 1.580 3.977 1.00 22.32 H new ATOM 0 HB ILE A 101 18.412 -0.370 1.656 1.00 2.11 H new ATOM 0 HG12 ILE A 101 16.601 -0.513 4.101 1.00 61.22 H new ATOM 0 HG13 ILE A 101 16.073 -0.294 2.444 1.00 61.22 H new ATOM 0 HG21 ILE A 101 19.293 -1.893 3.389 1.00 62.54 H new ATOM 0 HG22 ILE A 101 20.274 -0.415 3.251 1.00 62.54 H new ATOM 0 HG23 ILE A 101 19.129 -0.601 4.601 1.00 62.54 H new ATOM 0 HD11 ILE A 101 15.753 -2.608 3.167 1.00 4.40 H new ATOM 0 HD12 ILE A 101 16.952 -2.525 1.854 1.00 4.40 H new ATOM 0 HD13 ILE A 101 17.488 -2.748 3.537 1.00 4.40 H new