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 -68:sc= 2.07 USER MOD Set 1.2: A 96 TYR OH : rot 20:sc= 0.381 USER MOD Set 2.1: A 45 TYR OH : rot -5:sc= 1.63 USER MOD Set 2.2: A 69 LYS NZ :NH3+ -132:sc= 1.37 (180deg=0.227) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 138:sc= 0.167! (180deg=-1.57) USER MOD Single : A 56 SER OG : rot -132:sc= -0.108 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -19:sc= 0.215 USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 HIS : no HD1:sc= -0.233 X(o=-0.23,f=-0.031) 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 74 TYR OH : rot 180:sc= -0.847 USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 81 HIS : no HD1:sc= -0.0516 X(o=-0.052,f=-0.0071) USER MOD Single : A 82 ASN : amide:sc= -1.15 K(o=-1.1,f=-9!) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 86 ASN :FLIP amide:sc= -0.0773 F(o=-1,f=-0.077) USER MOD Single : A 88 THR OG1 : rot 180:sc= 0 USER MOD Single : A 90 THR OG1 : rot 180:sc= -0.264 USER MOD Single : A 98 TYR OH : rot 40:sc= 1.53 USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 74 N PHE A 39 -16.008 1.609 -7.170 1.00 22.44 N ATOM 75 CA PHE A 39 -15.569 1.344 -5.796 1.00 63.33 C ATOM 76 C PHE A 39 -14.361 0.397 -5.766 1.00 22.44 C ATOM 77 O PHE A 39 -14.507 -0.828 -5.777 1.00 34.04 O ATOM 78 CB PHE A 39 -16.724 0.768 -4.965 1.00 5.12 C ATOM 79 CG PHE A 39 -17.890 1.713 -4.822 1.00 1.21 C ATOM 80 CD1 PHE A 39 -18.892 1.750 -5.781 1.00 72.40 C ATOM 81 CD2 PHE A 39 -17.982 2.568 -3.732 1.00 41.23 C ATOM 82 CE1 PHE A 39 -19.962 2.613 -5.653 1.00 61.24 C ATOM 83 CE2 PHE A 39 -19.051 3.435 -3.600 1.00 62.42 C ATOM 84 CZ PHE A 39 -20.041 3.459 -4.563 1.00 61.20 C ATOM 0 HA PHE A 39 -15.259 2.292 -5.357 1.00 63.33 H new ATOM 0 HB2 PHE A 39 -17.070 -0.156 -5.429 1.00 5.12 H new ATOM 0 HB3 PHE A 39 -16.354 0.508 -3.974 1.00 5.12 H new ATOM 0 HD1 PHE A 39 -18.834 1.096 -6.638 1.00 72.40 H new ATOM 0 HD2 PHE A 39 -17.209 2.556 -2.978 1.00 41.23 H new ATOM 0 HE1 PHE A 39 -20.737 2.627 -6.405 1.00 61.24 H new ATOM 0 HE2 PHE A 39 -19.112 4.092 -2.745 1.00 62.42 H new ATOM 0 HZ PHE A 39 -20.875 4.138 -4.464 1.00 61.20 H new ATOM 94 N THR A 40 -13.166 0.981 -5.749 1.00 2.25 N ATOM 95 CA THR A 40 -11.914 0.213 -5.729 1.00 43.23 C ATOM 96 C THR A 40 -10.892 0.847 -4.776 1.00 12.50 C ATOM 97 O THR A 40 -11.010 2.017 -4.402 1.00 53.01 O ATOM 98 CB THR A 40 -11.277 0.110 -7.141 1.00 33.00 C ATOM 99 OG1 THR A 40 -11.107 1.420 -7.704 1.00 44.42 O ATOM 100 CG2 THR A 40 -12.122 -0.745 -8.082 1.00 1.12 C ATOM 0 H THR A 40 -13.033 1.992 -5.749 1.00 2.25 H new ATOM 0 HA THR A 40 -12.172 -0.787 -5.381 1.00 43.23 H new ATOM 0 HB THR A 40 -10.305 -0.371 -7.027 1.00 33.00 H new ATOM 0 HG1 THR A 40 -10.703 1.344 -8.594 1.00 44.42 H new ATOM 0 HG21 THR A 40 -11.642 -0.792 -9.060 1.00 1.12 H new ATOM 0 HG22 THR A 40 -12.215 -1.752 -7.674 1.00 1.12 H new ATOM 0 HG23 THR A 40 -13.113 -0.302 -8.185 1.00 1.12 H new ATOM 108 N VAL A 41 -9.894 0.064 -4.381 1.00 12.13 N ATOM 109 CA VAL A 41 -8.852 0.532 -3.457 1.00 54.23 C ATOM 110 C VAL A 41 -7.483 0.619 -4.143 1.00 64.41 C ATOM 111 O VAL A 41 -7.039 -0.332 -4.785 1.00 41.21 O ATOM 112 CB VAL A 41 -8.744 -0.406 -2.229 1.00 44.34 C ATOM 113 CG1 VAL A 41 -7.600 0.024 -1.304 1.00 55.02 C ATOM 114 CG2 VAL A 41 -10.074 -0.455 -1.473 1.00 42.21 C ATOM 0 H VAL A 41 -9.779 -0.903 -4.685 1.00 12.13 H new ATOM 0 HA VAL A 41 -9.143 1.530 -3.131 1.00 54.23 H new ATOM 0 HB VAL A 41 -8.518 -1.410 -2.587 1.00 44.34 H new ATOM 0 HG11 VAL A 41 -7.548 -0.652 -0.451 1.00 55.02 H new ATOM 0 HG12 VAL A 41 -6.658 -0.009 -1.851 1.00 55.02 H new ATOM 0 HG13 VAL A 41 -7.779 1.040 -0.951 1.00 55.02 H new ATOM 0 HG21 VAL A 41 -9.980 -1.119 -0.613 1.00 42.21 H new ATOM 0 HG22 VAL A 41 -10.335 0.546 -1.131 1.00 42.21 H new ATOM 0 HG23 VAL A 41 -10.855 -0.828 -2.135 1.00 42.21 H new ATOM 124 N LYS A 42 -6.813 1.760 -4.005 1.00 0.03 N ATOM 125 CA LYS A 42 -5.456 1.919 -4.535 1.00 62.30 C ATOM 126 C LYS A 42 -4.412 1.663 -3.442 1.00 23.14 C ATOM 127 O LYS A 42 -4.502 2.209 -2.341 1.00 64.42 O ATOM 128 CB LYS A 42 -5.237 3.324 -5.109 1.00 71.50 C ATOM 129 CG LYS A 42 -3.883 3.475 -5.812 1.00 35.25 C ATOM 130 CD LYS A 42 -3.203 4.807 -5.495 1.00 65.23 C ATOM 131 CE LYS A 42 -1.926 4.989 -6.310 1.00 11.42 C ATOM 132 NZ LYS A 42 -1.355 6.358 -6.186 1.00 65.15 N ATOM 0 H LYS A 42 -7.182 2.586 -3.534 1.00 0.03 H new ATOM 0 HA LYS A 42 -5.339 1.187 -5.335 1.00 62.30 H new ATOM 0 HB2 LYS A 42 -6.035 3.551 -5.816 1.00 71.50 H new ATOM 0 HB3 LYS A 42 -5.307 4.055 -4.304 1.00 71.50 H new ATOM 0 HG2 LYS A 42 -3.229 2.656 -5.512 1.00 35.25 H new ATOM 0 HG3 LYS A 42 -4.025 3.391 -6.889 1.00 35.25 H new ATOM 0 HD2 LYS A 42 -3.890 5.627 -5.705 1.00 65.23 H new ATOM 0 HD3 LYS A 42 -2.967 4.853 -4.432 1.00 65.23 H new ATOM 0 HE2 LYS A 42 -1.185 4.260 -5.984 1.00 11.42 H new ATOM 0 HE3 LYS A 42 -2.137 4.781 -7.359 1.00 11.42 H new ATOM 0 HZ1 LYS A 42 -0.321 6.296 -6.090 1.00 65.15 H new ATOM 0 HZ2 LYS A 42 -1.591 6.911 -7.035 1.00 65.15 H new ATOM 0 HZ3 LYS A 42 -1.753 6.826 -5.347 1.00 65.15 H new ATOM 146 N VAL A 43 -3.417 0.845 -3.750 1.00 64.30 N ATOM 147 CA VAL A 43 -2.335 0.571 -2.805 1.00 52.53 C ATOM 148 C VAL A 43 -1.051 1.303 -3.224 1.00 43.12 C ATOM 149 O VAL A 43 -0.452 0.980 -4.249 1.00 25.43 O ATOM 150 CB VAL A 43 -2.052 -0.950 -2.695 1.00 21.15 C ATOM 151 CG1 VAL A 43 -1.053 -1.239 -1.574 1.00 15.25 C ATOM 152 CG2 VAL A 43 -3.352 -1.728 -2.486 1.00 54.40 C ATOM 0 H VAL A 43 -3.333 0.359 -4.643 1.00 64.30 H new ATOM 0 HA VAL A 43 -2.655 0.936 -1.829 1.00 52.53 H new ATOM 0 HB VAL A 43 -1.607 -1.282 -3.633 1.00 21.15 H new ATOM 0 HG11 VAL A 43 -0.871 -2.312 -1.517 1.00 15.25 H new ATOM 0 HG12 VAL A 43 -0.116 -0.722 -1.780 1.00 15.25 H new ATOM 0 HG13 VAL A 43 -1.459 -0.889 -0.625 1.00 15.25 H new ATOM 0 HG21 VAL A 43 -3.131 -2.793 -2.411 1.00 54.40 H new ATOM 0 HG22 VAL A 43 -3.833 -1.392 -1.568 1.00 54.40 H new ATOM 0 HG23 VAL A 43 -4.020 -1.554 -3.330 1.00 54.40 H new ATOM 162 N GLU A 44 -0.629 2.280 -2.421 1.00 2.22 N ATOM 163 CA GLU A 44 0.602 3.036 -2.691 1.00 44.03 C ATOM 164 C GLU A 44 1.773 2.541 -1.832 1.00 15.25 C ATOM 165 O GLU A 44 1.709 2.552 -0.603 1.00 4.33 O ATOM 166 CB GLU A 44 0.396 4.527 -2.383 1.00 33.55 C ATOM 167 CG GLU A 44 -0.713 5.192 -3.179 1.00 42.13 C ATOM 168 CD GLU A 44 -0.830 6.694 -2.922 1.00 25.45 C ATOM 169 OE1 GLU A 44 -0.080 7.226 -2.078 1.00 43.02 O ATOM 170 OE2 GLU A 44 -1.675 7.345 -3.574 1.00 32.53 O ATOM 0 H GLU A 44 -1.120 2.570 -1.575 1.00 2.22 H new ATOM 0 HA GLU A 44 0.835 2.887 -3.745 1.00 44.03 H new ATOM 0 HB2 GLU A 44 0.179 4.638 -1.321 1.00 33.55 H new ATOM 0 HB3 GLU A 44 1.330 5.056 -2.575 1.00 33.55 H new ATOM 0 HG2 GLU A 44 -0.537 5.026 -4.242 1.00 42.13 H new ATOM 0 HG3 GLU A 44 -1.662 4.714 -2.935 1.00 42.13 H new ATOM 177 N TYR A 45 2.839 2.104 -2.492 1.00 11.44 N ATOM 178 CA TYR A 45 4.096 1.778 -1.815 1.00 4.42 C ATOM 179 C TYR A 45 4.987 3.021 -1.774 1.00 31.20 C ATOM 180 O TYR A 45 5.677 3.333 -2.744 1.00 45.44 O ATOM 181 CB TYR A 45 4.815 0.638 -2.541 1.00 64.55 C ATOM 182 CG TYR A 45 3.984 -0.621 -2.672 1.00 23.31 C ATOM 183 CD1 TYR A 45 3.923 -1.545 -1.638 1.00 50.30 C ATOM 184 CD2 TYR A 45 3.266 -0.887 -3.832 1.00 3.10 C ATOM 185 CE1 TYR A 45 3.174 -2.696 -1.753 1.00 34.23 C ATOM 186 CE2 TYR A 45 2.518 -2.040 -3.954 1.00 3.22 C ATOM 187 CZ TYR A 45 2.474 -2.942 -2.910 1.00 20.41 C ATOM 188 OH TYR A 45 1.741 -4.102 -3.034 1.00 22.31 O ATOM 0 H TYR A 45 2.861 1.965 -3.502 1.00 11.44 H new ATOM 0 HA TYR A 45 3.879 1.453 -0.797 1.00 4.42 H new ATOM 0 HB2 TYR A 45 5.103 0.977 -3.536 1.00 64.55 H new ATOM 0 HB3 TYR A 45 5.735 0.401 -2.006 1.00 64.55 H new ATOM 0 HD1 TYR A 45 4.472 -1.359 -0.727 1.00 50.30 H new ATOM 0 HD2 TYR A 45 3.294 -0.181 -4.649 1.00 3.10 H new ATOM 0 HE1 TYR A 45 3.137 -3.402 -0.937 1.00 34.23 H new ATOM 0 HE2 TYR A 45 1.969 -2.236 -4.863 1.00 3.22 H new ATOM 0 HH TYR A 45 1.893 -4.670 -2.250 1.00 22.31 H new ATOM 198 N VAL A 46 4.980 3.719 -0.649 1.00 14.42 N ATOM 199 CA VAL A 46 5.576 5.052 -0.573 1.00 25.24 C ATOM 200 C VAL A 46 6.733 5.107 0.432 1.00 64.43 C ATOM 201 O VAL A 46 6.780 4.334 1.390 1.00 43.43 O ATOM 202 CB VAL A 46 4.508 6.113 -0.181 1.00 3.55 C ATOM 203 CG1 VAL A 46 3.337 6.117 -1.170 1.00 41.31 C ATOM 204 CG2 VAL A 46 4.012 5.880 1.245 1.00 31.33 C ATOM 0 H VAL A 46 4.570 3.389 0.225 1.00 14.42 H new ATOM 0 HA VAL A 46 5.970 5.277 -1.564 1.00 25.24 H new ATOM 0 HB VAL A 46 4.982 7.094 -0.224 1.00 3.55 H new ATOM 0 HG11 VAL A 46 2.608 6.869 -0.868 1.00 41.31 H new ATOM 0 HG12 VAL A 46 3.705 6.349 -2.169 1.00 41.31 H new ATOM 0 HG13 VAL A 46 2.863 5.135 -1.177 1.00 41.31 H new ATOM 0 HG21 VAL A 46 3.266 6.633 1.498 1.00 31.33 H new ATOM 0 HG22 VAL A 46 3.566 4.888 1.317 1.00 31.33 H new ATOM 0 HG23 VAL A 46 4.850 5.952 1.938 1.00 31.33 H new ATOM 214 N ASP A 47 7.678 6.011 0.193 1.00 51.45 N ATOM 215 CA ASP A 47 8.791 6.229 1.119 1.00 50.55 C ATOM 216 C ASP A 47 8.316 6.932 2.404 1.00 43.41 C ATOM 217 O ASP A 47 7.133 7.256 2.553 1.00 1.35 O ATOM 218 CB ASP A 47 9.908 7.039 0.437 1.00 71.10 C ATOM 219 CG ASP A 47 9.415 8.321 -0.219 1.00 74.44 C ATOM 220 OD1 ASP A 47 8.614 9.053 0.398 1.00 23.14 O ATOM 221 OD2 ASP A 47 9.831 8.607 -1.358 1.00 34.11 O ATOM 0 H ASP A 47 7.698 6.607 -0.635 1.00 51.45 H new ATOM 0 HA ASP A 47 9.191 5.255 1.401 1.00 50.55 H new ATOM 0 HB2 ASP A 47 10.669 7.288 1.177 1.00 71.10 H new ATOM 0 HB3 ASP A 47 10.389 6.416 -0.317 1.00 71.10 H new ATOM 226 N ALA A 48 9.244 7.185 3.318 1.00 34.31 N ATOM 227 CA ALA A 48 8.910 7.806 4.602 1.00 3.43 C ATOM 228 C ALA A 48 8.431 9.263 4.455 1.00 53.00 C ATOM 229 O ALA A 48 7.930 9.857 5.412 1.00 62.11 O ATOM 230 CB ALA A 48 10.103 7.726 5.547 1.00 44.13 C ATOM 0 H ALA A 48 10.234 6.972 3.198 1.00 34.31 H new ATOM 0 HA ALA A 48 8.075 7.246 5.022 1.00 3.43 H new ATOM 0 HB1 ALA A 48 9.845 8.190 6.499 1.00 44.13 H new ATOM 0 HB2 ALA A 48 10.367 6.681 5.712 1.00 44.13 H new ATOM 0 HB3 ALA A 48 10.952 8.249 5.107 1.00 44.13 H new ATOM 236 N ASP A 49 8.581 9.837 3.263 1.00 70.03 N ATOM 237 CA ASP A 49 8.101 11.195 3.002 1.00 0.24 C ATOM 238 C ASP A 49 6.677 11.179 2.423 1.00 25.30 C ATOM 239 O ASP A 49 5.944 12.165 2.517 1.00 10.11 O ATOM 240 CB ASP A 49 9.054 11.914 2.050 1.00 52.14 C ATOM 241 CG ASP A 49 10.469 11.970 2.593 1.00 34.42 C ATOM 242 OD1 ASP A 49 10.674 12.569 3.671 1.00 4.40 O ATOM 243 OD2 ASP A 49 11.384 11.409 1.951 1.00 33.53 O ATOM 0 H ASP A 49 9.029 9.386 2.465 1.00 70.03 H new ATOM 0 HA ASP A 49 8.071 11.734 3.949 1.00 0.24 H new ATOM 0 HB2 ASP A 49 9.056 11.404 1.086 1.00 52.14 H new ATOM 0 HB3 ASP A 49 8.693 12.927 1.874 1.00 52.14 H new ATOM 248 N GLY A 50 6.290 10.056 1.820 1.00 75.22 N ATOM 249 CA GLY A 50 4.932 9.910 1.301 1.00 10.23 C ATOM 250 C GLY A 50 4.848 9.924 -0.222 1.00 75.52 C ATOM 251 O GLY A 50 3.846 10.363 -0.788 1.00 33.04 O ATOM 0 H GLY A 50 6.890 9.243 1.680 1.00 75.22 H new ATOM 0 HA2 GLY A 50 4.511 8.975 1.670 1.00 10.23 H new ATOM 0 HA3 GLY A 50 4.314 10.716 1.697 1.00 10.23 H new ATOM 255 N ALA A 51 5.892 9.445 -0.894 1.00 65.02 N ATOM 256 CA ALA A 51 5.880 9.333 -2.365 1.00 43.35 C ATOM 257 C ALA A 51 6.030 7.874 -2.814 1.00 45.15 C ATOM 258 O ALA A 51 6.998 7.202 -2.451 1.00 62.00 O ATOM 259 CB ALA A 51 6.978 10.193 -2.979 1.00 13.53 C ATOM 0 H ALA A 51 6.756 9.128 -0.454 1.00 65.02 H new ATOM 0 HA ALA A 51 4.915 9.696 -2.717 1.00 43.35 H new ATOM 0 HB1 ALA A 51 6.952 10.096 -4.064 1.00 13.53 H new ATOM 0 HB2 ALA A 51 6.820 11.236 -2.704 1.00 13.53 H new ATOM 0 HB3 ALA A 51 7.949 9.863 -2.609 1.00 13.53 H new ATOM 265 N GLU A 52 5.068 7.383 -3.600 1.00 25.12 N ATOM 266 CA GLU A 52 5.073 5.980 -4.028 1.00 30.31 C ATOM 267 C GLU A 52 6.252 5.678 -4.967 1.00 33.33 C ATOM 268 O GLU A 52 6.303 6.109 -6.119 1.00 14.22 O ATOM 269 CB GLU A 52 3.718 5.591 -4.644 1.00 24.40 C ATOM 270 CG GLU A 52 3.351 6.387 -5.877 1.00 21.25 C ATOM 271 CD GLU A 52 1.856 6.368 -6.188 1.00 54.34 C ATOM 272 OE1 GLU A 52 1.353 5.361 -6.730 1.00 12.41 O ATOM 273 OE2 GLU A 52 1.171 7.367 -5.877 1.00 30.00 O ATOM 0 H GLU A 52 4.282 7.930 -3.951 1.00 25.12 H new ATOM 0 HA GLU A 52 5.217 5.357 -3.145 1.00 30.31 H new ATOM 0 HB2 GLU A 52 3.738 4.532 -4.901 1.00 24.40 H new ATOM 0 HB3 GLU A 52 2.938 5.723 -3.894 1.00 24.40 H new ATOM 0 HG2 GLU A 52 3.674 7.420 -5.743 1.00 21.25 H new ATOM 0 HG3 GLU A 52 3.898 5.990 -6.733 1.00 21.25 H new ATOM 280 N ILE A 53 7.205 4.937 -4.422 1.00 20.44 N ATOM 281 CA ILE A 53 8.459 4.582 -5.098 1.00 61.10 C ATOM 282 C ILE A 53 8.295 3.366 -6.022 1.00 32.22 C ATOM 283 O ILE A 53 9.259 2.905 -6.642 1.00 15.41 O ATOM 284 CB ILE A 53 9.530 4.256 -4.035 1.00 15.32 C ATOM 285 CG1 ILE A 53 8.974 3.195 -3.068 1.00 55.45 C ATOM 286 CG2 ILE A 53 9.949 5.521 -3.283 1.00 42.23 C ATOM 287 CD1 ILE A 53 9.869 2.884 -1.897 1.00 54.32 C ATOM 0 H ILE A 53 7.134 4.555 -3.479 1.00 20.44 H new ATOM 0 HA ILE A 53 8.758 5.433 -5.710 1.00 61.10 H new ATOM 0 HB ILE A 53 10.419 3.859 -4.526 1.00 15.32 H new ATOM 0 HG12 ILE A 53 8.010 3.536 -2.691 1.00 55.45 H new ATOM 0 HG13 ILE A 53 8.792 2.275 -3.624 1.00 55.45 H new ATOM 0 HG21 ILE A 53 10.704 5.269 -2.539 1.00 42.23 H new ATOM 0 HG22 ILE A 53 10.361 6.243 -3.988 1.00 42.23 H new ATOM 0 HG23 ILE A 53 9.080 5.953 -2.786 1.00 42.23 H new ATOM 0 HD11 ILE A 53 9.398 2.127 -1.270 1.00 54.32 H new ATOM 0 HD12 ILE A 53 10.826 2.510 -2.260 1.00 54.32 H new ATOM 0 HD13 ILE A 53 10.031 3.790 -1.313 1.00 54.32 H new ATOM 299 N ALA A 54 7.074 2.856 -6.118 1.00 5.33 N ATOM 300 CA ALA A 54 6.806 1.626 -6.868 1.00 24.11 C ATOM 301 C ALA A 54 5.401 1.651 -7.473 1.00 51.53 C ATOM 302 O ALA A 54 4.495 2.274 -6.911 1.00 31.20 O ATOM 303 CB ALA A 54 6.963 0.408 -5.958 1.00 25.25 C ATOM 0 H ALA A 54 6.249 3.273 -5.687 1.00 5.33 H new ATOM 0 HA ALA A 54 7.529 1.559 -7.681 1.00 24.11 H new ATOM 0 HB1 ALA A 54 6.761 -0.500 -6.527 1.00 25.25 H new ATOM 0 HB2 ALA A 54 7.980 0.374 -5.569 1.00 25.25 H new ATOM 0 HB3 ALA A 54 6.259 0.480 -5.129 1.00 25.25 H new ATOM 309 N PRO A 55 5.195 0.984 -8.628 1.00 13.21 N ATOM 310 CA PRO A 55 3.865 0.874 -9.238 1.00 34.35 C ATOM 311 C PRO A 55 2.790 0.448 -8.236 1.00 72.04 C ATOM 312 O PRO A 55 2.951 -0.523 -7.491 1.00 63.14 O ATOM 313 CB PRO A 55 4.049 -0.193 -10.309 1.00 52.03 C ATOM 314 CG PRO A 55 5.482 -0.067 -10.705 1.00 45.20 C ATOM 315 CD PRO A 55 6.226 0.310 -9.443 1.00 44.11 C ATOM 0 HA PRO A 55 3.521 1.832 -9.627 1.00 34.35 H new ATOM 0 HB2 PRO A 55 3.828 -1.188 -9.923 1.00 52.03 H new ATOM 0 HB3 PRO A 55 3.385 -0.026 -11.157 1.00 52.03 H new ATOM 0 HG2 PRO A 55 5.858 -1.004 -11.116 1.00 45.20 H new ATOM 0 HG3 PRO A 55 5.609 0.693 -11.476 1.00 45.20 H new ATOM 0 HD2 PRO A 55 6.629 -0.567 -8.937 1.00 44.11 H new ATOM 0 HD3 PRO A 55 7.067 0.971 -9.654 1.00 44.11 H new ATOM 323 N SER A 56 1.691 1.172 -8.239 1.00 33.43 N ATOM 324 CA SER A 56 0.641 0.991 -7.245 1.00 34.12 C ATOM 325 C SER A 56 -0.490 0.089 -7.753 1.00 30.24 C ATOM 326 O SER A 56 -0.798 0.057 -8.948 1.00 15.33 O ATOM 327 CB SER A 56 0.102 2.355 -6.838 1.00 53.13 C ATOM 328 OG SER A 56 -0.315 3.108 -7.963 1.00 15.34 O ATOM 0 H SER A 56 1.496 1.901 -8.925 1.00 33.43 H new ATOM 0 HA SER A 56 1.072 0.489 -6.379 1.00 34.12 H new ATOM 0 HB2 SER A 56 -0.737 2.226 -6.154 1.00 53.13 H new ATOM 0 HB3 SER A 56 0.872 2.905 -6.297 1.00 53.13 H new ATOM 0 HG SER A 56 0.055 4.014 -7.906 1.00 15.34 H new ATOM 334 N ASP A 57 -1.116 -0.630 -6.827 1.00 21.33 N ATOM 335 CA ASP A 57 -2.132 -1.632 -7.171 1.00 65.21 C ATOM 336 C ASP A 57 -3.548 -1.055 -7.123 1.00 32.42 C ATOM 337 O ASP A 57 -3.786 0.022 -6.575 1.00 41.24 O ATOM 338 CB ASP A 57 -2.044 -2.828 -6.217 1.00 21.12 C ATOM 339 CG ASP A 57 -0.679 -3.488 -6.239 1.00 24.01 C ATOM 340 OD1 ASP A 57 -0.332 -4.116 -7.260 1.00 41.53 O ATOM 341 OD2 ASP A 57 0.049 -3.388 -5.238 1.00 5.25 O ATOM 0 H ASP A 57 -0.940 -0.540 -5.826 1.00 21.33 H new ATOM 0 HA ASP A 57 -1.930 -1.953 -8.193 1.00 65.21 H new ATOM 0 HB2 ASP A 57 -2.268 -2.497 -5.203 1.00 21.12 H new ATOM 0 HB3 ASP A 57 -2.803 -3.562 -6.488 1.00 21.12 H new ATOM 346 N THR A 58 -4.485 -1.792 -7.702 1.00 54.22 N ATOM 347 CA THR A 58 -5.901 -1.437 -7.647 1.00 4.45 C ATOM 348 C THR A 58 -6.737 -2.672 -7.310 1.00 44.12 C ATOM 349 O THR A 58 -6.940 -3.546 -8.152 1.00 70.21 O ATOM 350 CB THR A 58 -6.392 -0.836 -8.984 1.00 60.24 C ATOM 351 OG1 THR A 58 -5.604 0.317 -9.324 1.00 64.10 O ATOM 352 CG2 THR A 58 -7.864 -0.446 -8.899 1.00 71.35 C ATOM 0 H THR A 58 -4.290 -2.648 -8.221 1.00 54.22 H new ATOM 0 HA THR A 58 -6.021 -0.682 -6.870 1.00 4.45 H new ATOM 0 HB THR A 58 -6.279 -1.594 -9.759 1.00 60.24 H new ATOM 0 HG1 THR A 58 -5.920 0.691 -10.173 1.00 64.10 H new ATOM 0 HG21 THR A 58 -8.185 -0.026 -9.852 1.00 71.35 H new ATOM 0 HG22 THR A 58 -8.462 -1.329 -8.672 1.00 71.35 H new ATOM 0 HG23 THR A 58 -7.999 0.296 -8.112 1.00 71.35 H new ATOM 360 N LEU A 59 -7.196 -2.749 -6.070 1.00 42.51 N ATOM 361 CA LEU A 59 -7.971 -3.895 -5.599 1.00 32.44 C ATOM 362 C LEU A 59 -9.475 -3.691 -5.836 1.00 24.42 C ATOM 363 O LEU A 59 -10.053 -2.691 -5.411 1.00 54.15 O ATOM 364 CB LEU A 59 -7.689 -4.130 -4.109 1.00 55.11 C ATOM 365 CG LEU A 59 -6.216 -4.418 -3.760 1.00 51.10 C ATOM 366 CD1 LEU A 59 -6.029 -4.583 -2.252 1.00 63.32 C ATOM 367 CD2 LEU A 59 -5.723 -5.660 -4.499 1.00 40.30 C ATOM 0 H LEU A 59 -7.046 -2.028 -5.365 1.00 42.51 H new ATOM 0 HA LEU A 59 -7.666 -4.774 -6.168 1.00 32.44 H new ATOM 0 HB2 LEU A 59 -8.013 -3.252 -3.551 1.00 55.11 H new ATOM 0 HB3 LEU A 59 -8.298 -4.967 -3.768 1.00 55.11 H new ATOM 0 HG LEU A 59 -5.621 -3.563 -4.082 1.00 51.10 H new ATOM 0 HD11 LEU A 59 -4.980 -4.785 -2.035 1.00 63.32 H new ATOM 0 HD12 LEU A 59 -6.334 -3.668 -1.745 1.00 63.32 H new ATOM 0 HD13 LEU A 59 -6.639 -5.414 -1.898 1.00 63.32 H new ATOM 0 HD21 LEU A 59 -4.681 -5.848 -4.240 1.00 40.30 H new ATOM 0 HD22 LEU A 59 -6.329 -6.519 -4.211 1.00 40.30 H new ATOM 0 HD23 LEU A 59 -5.807 -5.501 -5.574 1.00 40.30 H new ATOM 379 N THR A 60 -10.096 -4.647 -6.519 1.00 62.31 N ATOM 380 CA THR A 60 -11.529 -4.577 -6.849 1.00 22.00 C ATOM 381 C THR A 60 -12.363 -5.534 -5.981 1.00 33.22 C ATOM 382 O THR A 60 -13.591 -5.430 -5.936 1.00 34.52 O ATOM 383 CB THR A 60 -11.773 -4.907 -8.347 1.00 73.51 C ATOM 384 OG1 THR A 60 -13.181 -4.905 -8.648 1.00 55.43 O ATOM 385 CG2 THR A 60 -11.173 -6.259 -8.721 1.00 11.42 C ATOM 0 H THR A 60 -9.632 -5.489 -6.860 1.00 62.31 H new ATOM 0 HA THR A 60 -11.847 -3.554 -6.645 1.00 22.00 H new ATOM 0 HB THR A 60 -11.280 -4.132 -8.935 1.00 73.51 H new ATOM 0 HG1 THR A 60 -13.693 -5.000 -7.818 1.00 55.43 H new ATOM 0 HG21 THR A 60 -11.361 -6.461 -9.776 1.00 11.42 H new ATOM 0 HG22 THR A 60 -10.098 -6.243 -8.540 1.00 11.42 H new ATOM 0 HG23 THR A 60 -11.631 -7.041 -8.115 1.00 11.42 H new ATOM 393 N ASP A 61 -11.690 -6.457 -5.292 1.00 21.44 N ATOM 394 CA ASP A 61 -12.363 -7.459 -4.455 1.00 55.50 C ATOM 395 C ASP A 61 -13.035 -6.816 -3.229 1.00 74.52 C ATOM 396 O ASP A 61 -12.492 -5.881 -2.642 1.00 71.55 O ATOM 397 CB ASP A 61 -11.349 -8.510 -3.988 1.00 43.31 C ATOM 398 CG ASP A 61 -12.032 -9.762 -3.470 1.00 73.04 C ATOM 399 OD1 ASP A 61 -12.341 -10.652 -4.287 1.00 54.13 O ATOM 400 OD2 ASP A 61 -12.296 -9.854 -2.255 1.00 32.12 O ATOM 0 H ASP A 61 -10.673 -6.534 -5.296 1.00 21.44 H new ATOM 0 HA ASP A 61 -13.139 -7.930 -5.059 1.00 55.50 H new ATOM 0 HB2 ASP A 61 -10.690 -8.772 -4.816 1.00 43.31 H new ATOM 0 HB3 ASP A 61 -10.722 -8.087 -3.203 1.00 43.31 H new ATOM 405 N TYR A 62 -14.205 -7.333 -2.832 1.00 30.33 N ATOM 406 CA TYR A 62 -14.908 -6.811 -1.650 1.00 4.51 C ATOM 407 C TYR A 62 -13.998 -6.825 -0.412 1.00 44.54 C ATOM 408 O TYR A 62 -14.040 -5.917 0.413 1.00 10.43 O ATOM 409 CB TYR A 62 -16.185 -7.607 -1.361 1.00 14.31 C ATOM 410 CG TYR A 62 -16.943 -7.101 -0.142 1.00 42.12 C ATOM 411 CD1 TYR A 62 -17.767 -5.983 -0.226 1.00 13.41 C ATOM 412 CD2 TYR A 62 -16.821 -7.733 1.095 1.00 23.30 C ATOM 413 CE1 TYR A 62 -18.449 -5.512 0.882 1.00 2.14 C ATOM 414 CE2 TYR A 62 -17.499 -7.266 2.206 1.00 3.24 C ATOM 415 CZ TYR A 62 -18.312 -6.155 2.096 1.00 35.01 C ATOM 416 OH TYR A 62 -18.995 -5.687 3.200 1.00 51.51 O ATOM 0 H TYR A 62 -14.681 -8.102 -3.304 1.00 30.33 H new ATOM 0 HA TYR A 62 -15.184 -5.780 -1.873 1.00 4.51 H new ATOM 0 HB2 TYR A 62 -16.839 -7.562 -2.232 1.00 14.31 H new ATOM 0 HB3 TYR A 62 -15.926 -8.655 -1.211 1.00 14.31 H new ATOM 0 HD1 TYR A 62 -17.876 -5.474 -1.172 1.00 13.41 H new ATOM 0 HD2 TYR A 62 -16.186 -8.602 1.187 1.00 23.30 H new ATOM 0 HE1 TYR A 62 -19.086 -4.644 0.797 1.00 2.14 H new ATOM 0 HE2 TYR A 62 -17.393 -7.768 3.156 1.00 3.24 H new ATOM 0 HH TYR A 62 -18.791 -6.252 3.975 1.00 51.51 H new ATOM 426 N HIS A 63 -13.192 -7.866 -0.276 1.00 35.51 N ATOM 427 CA HIS A 63 -12.169 -7.908 0.766 1.00 74.13 C ATOM 428 C HIS A 63 -10.800 -7.553 0.185 1.00 72.01 C ATOM 429 O HIS A 63 -10.040 -8.431 -0.230 1.00 41.15 O ATOM 430 CB HIS A 63 -12.121 -9.283 1.451 1.00 24.41 C ATOM 431 CG HIS A 63 -13.051 -9.401 2.615 1.00 21.13 C ATOM 432 ND1 HIS A 63 -13.730 -10.557 2.925 1.00 54.32 N ATOM 433 CD2 HIS A 63 -13.377 -8.507 3.580 1.00 0.32 C ATOM 434 CE1 HIS A 63 -14.433 -10.372 4.020 1.00 11.25 C ATOM 435 NE2 HIS A 63 -14.239 -9.141 4.441 1.00 11.34 N ATOM 0 H HIS A 63 -13.223 -8.694 -0.871 1.00 35.51 H new ATOM 0 HA HIS A 63 -12.433 -7.168 1.522 1.00 74.13 H new ATOM 0 HB2 HIS A 63 -12.367 -10.053 0.720 1.00 24.41 H new ATOM 0 HB3 HIS A 63 -11.103 -9.477 1.788 1.00 24.41 H new ATOM 0 HD2 HIS A 63 -13.025 -7.489 3.657 1.00 0.32 H new ATOM 0 HE1 HIS A 63 -15.065 -11.108 4.495 1.00 11.25 H new ATOM 0 HE2 HIS A 63 -14.660 -8.725 5.272 1.00 11.34 H new ATOM 444 N TYR A 64 -10.497 -6.259 0.140 1.00 64.30 N ATOM 445 CA TYR A 64 -9.212 -5.806 -0.376 1.00 4.43 C ATOM 446 C TYR A 64 -8.089 -6.161 0.608 1.00 64.51 C ATOM 447 O TYR A 64 -7.847 -5.466 1.597 1.00 11.43 O ATOM 448 CB TYR A 64 -9.232 -4.293 -0.693 1.00 70.52 C ATOM 449 CG TYR A 64 -9.443 -3.371 0.501 1.00 71.23 C ATOM 450 CD1 TYR A 64 -10.714 -3.133 1.008 1.00 24.01 C ATOM 451 CD2 TYR A 64 -8.366 -2.724 1.111 1.00 42.14 C ATOM 452 CE1 TYR A 64 -10.907 -2.285 2.081 1.00 15.33 C ATOM 453 CE2 TYR A 64 -8.558 -1.875 2.182 1.00 73.33 C ATOM 454 CZ TYR A 64 -9.830 -1.661 2.665 1.00 33.53 C ATOM 455 OH TYR A 64 -10.028 -0.817 3.733 1.00 14.01 O ATOM 0 H TYR A 64 -11.118 -5.513 0.452 1.00 64.30 H new ATOM 0 HA TYR A 64 -9.018 -6.325 -1.315 1.00 4.43 H new ATOM 0 HB2 TYR A 64 -8.289 -4.028 -1.171 1.00 70.52 H new ATOM 0 HB3 TYR A 64 -10.022 -4.103 -1.420 1.00 70.52 H new ATOM 0 HD1 TYR A 64 -11.566 -3.619 0.556 1.00 24.01 H new ATOM 0 HD2 TYR A 64 -7.366 -2.891 0.738 1.00 42.14 H new ATOM 0 HE1 TYR A 64 -11.903 -2.112 2.461 1.00 15.33 H new ATOM 0 HE2 TYR A 64 -7.714 -1.380 2.640 1.00 73.33 H new ATOM 0 HH TYR A 64 -9.166 -0.458 4.030 1.00 14.01 H new ATOM 465 N VAL A 65 -7.447 -7.292 0.370 1.00 52.43 N ATOM 466 CA VAL A 65 -6.323 -7.726 1.192 1.00 12.01 C ATOM 467 C VAL A 65 -5.002 -7.527 0.432 1.00 41.21 C ATOM 468 O VAL A 65 -4.712 -8.235 -0.537 1.00 54.01 O ATOM 469 CB VAL A 65 -6.491 -9.212 1.609 1.00 45.53 C ATOM 470 CG1 VAL A 65 -5.317 -9.684 2.470 1.00 54.44 C ATOM 471 CG2 VAL A 65 -7.825 -9.419 2.345 1.00 13.10 C ATOM 0 H VAL A 65 -7.684 -7.931 -0.389 1.00 52.43 H new ATOM 0 HA VAL A 65 -6.301 -7.118 2.097 1.00 12.01 H new ATOM 0 HB VAL A 65 -6.500 -9.816 0.702 1.00 45.53 H new ATOM 0 HG11 VAL A 65 -5.465 -10.728 2.746 1.00 54.44 H new ATOM 0 HG12 VAL A 65 -4.389 -9.585 1.906 1.00 54.44 H new ATOM 0 HG13 VAL A 65 -5.260 -9.075 3.372 1.00 54.44 H new ATOM 0 HG21 VAL A 65 -7.925 -10.466 2.629 1.00 13.10 H new ATOM 0 HG22 VAL A 65 -7.847 -8.796 3.239 1.00 13.10 H new ATOM 0 HG23 VAL A 65 -8.650 -9.141 1.689 1.00 13.10 H new ATOM 481 N SER A 66 -4.209 -6.552 0.873 1.00 21.21 N ATOM 482 CA SER A 66 -2.976 -6.171 0.174 1.00 21.13 C ATOM 483 C SER A 66 -1.730 -6.752 0.848 1.00 0.15 C ATOM 484 O SER A 66 -1.790 -7.258 1.972 1.00 10.05 O ATOM 485 CB SER A 66 -2.856 -4.642 0.097 1.00 34.53 C ATOM 486 OG SER A 66 -2.815 -4.059 1.390 1.00 63.44 O ATOM 0 H SER A 66 -4.397 -6.007 1.715 1.00 21.21 H new ATOM 0 HA SER A 66 -3.036 -6.585 -0.832 1.00 21.13 H new ATOM 0 HB2 SER A 66 -1.954 -4.374 -0.453 1.00 34.53 H new ATOM 0 HB3 SER A 66 -3.701 -4.237 -0.460 1.00 34.53 H new ATOM 0 HG SER A 66 -3.683 -4.177 1.830 1.00 63.44 H new ATOM 492 N THR A 67 -0.603 -6.676 0.148 1.00 50.32 N ATOM 493 CA THR A 67 0.676 -7.194 0.650 1.00 40.13 C ATOM 494 C THR A 67 1.850 -6.302 0.214 1.00 1.42 C ATOM 495 O THR A 67 1.772 -5.625 -0.812 1.00 63.22 O ATOM 496 CB THR A 67 0.937 -8.643 0.154 1.00 31.44 C ATOM 497 OG1 THR A 67 0.703 -8.742 -1.262 1.00 50.32 O ATOM 498 CG2 THR A 67 0.055 -9.650 0.890 1.00 1.12 C ATOM 0 H THR A 67 -0.544 -6.257 -0.780 1.00 50.32 H new ATOM 0 HA THR A 67 0.606 -7.194 1.738 1.00 40.13 H new ATOM 0 HB THR A 67 1.980 -8.878 0.365 1.00 31.44 H new ATOM 0 HG1 THR A 67 0.874 -9.660 -1.558 1.00 50.32 H new ATOM 0 HG21 THR A 67 0.262 -10.654 0.520 1.00 1.12 H new ATOM 0 HG22 THR A 67 0.267 -9.606 1.958 1.00 1.12 H new ATOM 0 HG23 THR A 67 -0.994 -9.409 0.718 1.00 1.12 H new ATOM 506 N PRO A 68 2.951 -6.269 0.997 1.00 24.20 N ATOM 507 CA PRO A 68 4.166 -5.511 0.626 1.00 43.43 C ATOM 508 C PRO A 68 4.872 -6.067 -0.633 1.00 31.14 C ATOM 509 O PRO A 68 4.469 -7.090 -1.186 1.00 5.13 O ATOM 510 CB PRO A 68 5.068 -5.643 1.866 1.00 41.01 C ATOM 511 CG PRO A 68 4.570 -6.852 2.588 1.00 34.15 C ATOM 512 CD PRO A 68 3.092 -6.934 2.308 1.00 50.41 C ATOM 0 HA PRO A 68 3.928 -4.480 0.365 1.00 43.43 H new ATOM 0 HB2 PRO A 68 6.114 -5.758 1.581 1.00 41.01 H new ATOM 0 HB3 PRO A 68 5.004 -4.755 2.495 1.00 41.01 H new ATOM 0 HG2 PRO A 68 5.082 -7.750 2.241 1.00 34.15 H new ATOM 0 HG3 PRO A 68 4.759 -6.771 3.658 1.00 34.15 H new ATOM 0 HD2 PRO A 68 2.747 -7.967 2.273 1.00 50.41 H new ATOM 0 HD3 PRO A 68 2.509 -6.429 3.079 1.00 50.41 H new ATOM 520 N LYS A 69 5.933 -5.386 -1.072 1.00 1.21 N ATOM 521 CA LYS A 69 6.676 -5.776 -2.285 1.00 15.31 C ATOM 522 C LYS A 69 8.190 -5.566 -2.112 1.00 3.40 C ATOM 523 O LYS A 69 8.625 -4.665 -1.390 1.00 64.24 O ATOM 524 CB LYS A 69 6.208 -4.959 -3.505 1.00 52.35 C ATOM 525 CG LYS A 69 4.871 -5.388 -4.108 1.00 34.21 C ATOM 526 CD LYS A 69 4.558 -4.575 -5.368 1.00 43.54 C ATOM 527 CE LYS A 69 3.352 -5.110 -6.133 1.00 33.23 C ATOM 528 NZ LYS A 69 2.082 -5.010 -5.360 1.00 51.10 N ATOM 0 H LYS A 69 6.303 -4.557 -0.607 1.00 1.21 H new ATOM 0 HA LYS A 69 6.475 -6.835 -2.448 1.00 15.31 H new ATOM 0 HB2 LYS A 69 6.136 -3.911 -3.213 1.00 52.35 H new ATOM 0 HB3 LYS A 69 6.973 -5.023 -4.279 1.00 52.35 H new ATOM 0 HG2 LYS A 69 4.901 -6.450 -4.353 1.00 34.21 H new ATOM 0 HG3 LYS A 69 4.076 -5.252 -3.375 1.00 34.21 H new ATOM 0 HD2 LYS A 69 4.374 -3.537 -5.089 1.00 43.54 H new ATOM 0 HD3 LYS A 69 5.429 -4.579 -6.023 1.00 43.54 H new ATOM 0 HE2 LYS A 69 3.247 -4.558 -7.067 1.00 33.23 H new ATOM 0 HE3 LYS A 69 3.529 -6.153 -6.397 1.00 33.23 H new ATOM 0 HZ1 LYS A 69 1.577 -5.918 -5.403 1.00 51.10 H new ATOM 0 HZ2 LYS A 69 2.296 -4.779 -4.369 1.00 51.10 H new ATOM 0 HZ3 LYS A 69 1.485 -4.262 -5.768 1.00 51.10 H new ATOM 542 N ASP A 70 8.984 -6.390 -2.794 1.00 55.54 N ATOM 543 CA ASP A 70 10.438 -6.211 -2.830 1.00 52.44 C ATOM 544 C ASP A 70 10.821 -5.013 -3.721 1.00 41.03 C ATOM 545 O ASP A 70 10.967 -5.144 -4.939 1.00 71.14 O ATOM 546 CB ASP A 70 11.113 -7.495 -3.326 1.00 14.22 C ATOM 547 CG ASP A 70 12.615 -7.344 -3.510 1.00 55.44 C ATOM 548 OD1 ASP A 70 13.295 -6.898 -2.566 1.00 63.13 O ATOM 549 OD2 ASP A 70 13.127 -7.693 -4.596 1.00 35.51 O ATOM 0 H ASP A 70 8.646 -7.189 -3.330 1.00 55.54 H new ATOM 0 HA ASP A 70 10.788 -6.001 -1.819 1.00 52.44 H new ATOM 0 HB2 ASP A 70 10.919 -8.299 -2.616 1.00 14.22 H new ATOM 0 HB3 ASP A 70 10.664 -7.792 -4.274 1.00 14.22 H new ATOM 554 N ILE A 71 10.944 -3.841 -3.105 1.00 55.21 N ATOM 555 CA ILE A 71 11.301 -2.610 -3.821 1.00 52.33 C ATOM 556 C ILE A 71 12.827 -2.392 -3.829 1.00 34.31 C ATOM 557 O ILE A 71 13.479 -2.508 -2.788 1.00 24.25 O ATOM 558 CB ILE A 71 10.607 -1.377 -3.182 1.00 35.44 C ATOM 559 CG1 ILE A 71 9.079 -1.570 -3.171 1.00 70.30 C ATOM 560 CG2 ILE A 71 10.984 -0.090 -3.921 1.00 53.34 C ATOM 561 CD1 ILE A 71 8.317 -0.425 -2.535 1.00 74.11 C ATOM 0 H ILE A 71 10.801 -3.713 -2.103 1.00 55.21 H new ATOM 0 HA ILE A 71 10.956 -2.722 -4.849 1.00 52.33 H new ATOM 0 HB ILE A 71 10.954 -1.285 -2.153 1.00 35.44 H new ATOM 0 HG12 ILE A 71 8.732 -1.698 -4.196 1.00 70.30 H new ATOM 0 HG13 ILE A 71 8.843 -2.491 -2.637 1.00 70.30 H new ATOM 0 HG21 ILE A 71 10.484 0.758 -3.453 1.00 53.34 H new ATOM 0 HG22 ILE A 71 12.063 0.054 -3.874 1.00 53.34 H new ATOM 0 HG23 ILE A 71 10.673 -0.164 -4.963 1.00 53.34 H new ATOM 0 HD11 ILE A 71 7.248 -0.637 -2.567 1.00 74.11 H new ATOM 0 HD12 ILE A 71 8.633 -0.309 -1.498 1.00 74.11 H new ATOM 0 HD13 ILE A 71 8.520 0.496 -3.082 1.00 74.11 H new ATOM 573 N PRO A 72 13.416 -2.084 -5.008 1.00 43.23 N ATOM 574 CA PRO A 72 14.867 -1.856 -5.139 1.00 41.24 C ATOM 575 C PRO A 72 15.432 -0.854 -4.115 1.00 23.23 C ATOM 576 O PRO A 72 15.223 0.358 -4.231 1.00 53.52 O ATOM 577 CB PRO A 72 15.007 -1.298 -6.562 1.00 4.45 C ATOM 578 CG PRO A 72 13.847 -1.861 -7.305 1.00 61.40 C ATOM 579 CD PRO A 72 12.721 -1.950 -6.306 1.00 63.12 C ATOM 0 HA PRO A 72 15.428 -2.772 -4.954 1.00 41.24 H new ATOM 0 HB2 PRO A 72 14.987 -0.208 -6.564 1.00 4.45 H new ATOM 0 HB3 PRO A 72 15.951 -1.600 -7.015 1.00 4.45 H new ATOM 0 HG2 PRO A 72 13.574 -1.223 -8.145 1.00 61.40 H new ATOM 0 HG3 PRO A 72 14.085 -2.843 -7.714 1.00 61.40 H new ATOM 0 HD2 PRO A 72 12.090 -1.061 -6.333 1.00 63.12 H new ATOM 0 HD3 PRO A 72 12.075 -2.805 -6.505 1.00 63.12 H new ATOM 587 N GLY A 73 16.144 -1.372 -3.114 1.00 42.51 N ATOM 588 CA GLY A 73 16.767 -0.521 -2.106 1.00 74.25 C ATOM 589 C GLY A 73 15.796 0.010 -1.048 1.00 2.12 C ATOM 590 O GLY A 73 16.097 0.991 -0.369 1.00 75.53 O ATOM 0 H GLY A 73 16.302 -2.371 -2.982 1.00 42.51 H new ATOM 0 HA2 GLY A 73 17.557 -1.084 -1.609 1.00 74.25 H new ATOM 0 HA3 GLY A 73 17.243 0.324 -2.603 1.00 74.25 H new ATOM 594 N TYR A 74 14.635 -0.633 -0.900 1.00 21.23 N ATOM 595 CA TYR A 74 13.648 -0.233 0.121 1.00 61.04 C ATOM 596 C TYR A 74 13.074 -1.431 0.889 1.00 31.42 C ATOM 597 O TYR A 74 12.917 -2.527 0.346 1.00 64.21 O ATOM 598 CB TYR A 74 12.506 0.563 -0.519 1.00 42.00 C ATOM 599 CG TYR A 74 12.867 2.002 -0.818 1.00 2.03 C ATOM 600 CD1 TYR A 74 13.529 2.348 -1.986 1.00 73.32 C ATOM 601 CD2 TYR A 74 12.547 3.015 0.079 1.00 14.42 C ATOM 602 CE1 TYR A 74 13.856 3.658 -2.255 1.00 62.32 C ATOM 603 CE2 TYR A 74 12.871 4.329 -0.185 1.00 23.44 C ATOM 604 CZ TYR A 74 13.528 4.645 -1.352 1.00 62.32 C ATOM 605 OH TYR A 74 13.855 5.953 -1.623 1.00 22.53 O ATOM 0 H TYR A 74 14.351 -1.430 -1.469 1.00 21.23 H new ATOM 0 HA TYR A 74 14.178 0.394 0.838 1.00 61.04 H new ATOM 0 HB2 TYR A 74 12.206 0.072 -1.445 1.00 42.00 H new ATOM 0 HB3 TYR A 74 11.643 0.544 0.146 1.00 42.00 H new ATOM 0 HD1 TYR A 74 13.792 1.578 -2.696 1.00 73.32 H new ATOM 0 HD2 TYR A 74 12.036 2.769 0.998 1.00 14.42 H new ATOM 0 HE1 TYR A 74 14.368 3.911 -3.171 1.00 62.32 H new ATOM 0 HE2 TYR A 74 12.611 5.105 0.520 1.00 23.44 H new ATOM 0 HH TYR A 74 13.553 6.525 -0.887 1.00 22.53 H new ATOM 615 N LYS A 75 12.758 -1.197 2.164 1.00 64.23 N ATOM 616 CA LYS A 75 12.156 -2.220 3.036 1.00 32.03 C ATOM 617 C LYS A 75 11.029 -1.622 3.897 1.00 63.34 C ATOM 618 O LYS A 75 11.127 -0.490 4.373 1.00 50.43 O ATOM 619 CB LYS A 75 13.233 -2.874 3.922 1.00 54.31 C ATOM 620 CG LYS A 75 14.025 -3.961 3.208 1.00 23.33 C ATOM 621 CD LYS A 75 15.047 -4.637 4.121 1.00 12.11 C ATOM 622 CE LYS A 75 15.875 -5.663 3.356 1.00 62.34 C ATOM 623 NZ LYS A 75 16.831 -6.384 4.237 1.00 20.45 N ATOM 0 H LYS A 75 12.909 -0.299 2.624 1.00 64.23 H new ATOM 0 HA LYS A 75 11.717 -2.990 2.402 1.00 32.03 H new ATOM 0 HB2 LYS A 75 13.921 -2.105 4.273 1.00 54.31 H new ATOM 0 HB3 LYS A 75 12.757 -3.302 4.804 1.00 54.31 H new ATOM 0 HG2 LYS A 75 13.337 -4.712 2.820 1.00 23.33 H new ATOM 0 HG3 LYS A 75 14.540 -3.527 2.351 1.00 23.33 H new ATOM 0 HD2 LYS A 75 15.706 -3.884 4.554 1.00 12.11 H new ATOM 0 HD3 LYS A 75 14.533 -5.125 4.949 1.00 12.11 H new ATOM 0 HE2 LYS A 75 15.209 -6.383 2.880 1.00 62.34 H new ATOM 0 HE3 LYS A 75 16.425 -5.162 2.559 1.00 62.34 H new ATOM 0 HZ1 LYS A 75 17.372 -7.071 3.674 1.00 20.45 H new ATOM 0 HZ2 LYS A 75 17.485 -5.702 4.672 1.00 20.45 H new ATOM 0 HZ3 LYS A 75 16.306 -6.884 4.983 1.00 20.45 H new ATOM 637 N LEU A 76 9.961 -2.398 4.086 1.00 74.22 N ATOM 638 CA LEU A 76 8.757 -1.928 4.784 1.00 54.21 C ATOM 639 C LEU A 76 9.012 -1.713 6.285 1.00 13.03 C ATOM 640 O LEU A 76 9.601 -2.561 6.956 1.00 50.03 O ATOM 641 CB LEU A 76 7.616 -2.940 4.589 1.00 12.20 C ATOM 642 CG LEU A 76 6.248 -2.514 5.146 1.00 2.54 C ATOM 643 CD1 LEU A 76 5.725 -1.285 4.407 1.00 33.33 C ATOM 644 CD2 LEU A 76 5.249 -3.666 5.061 1.00 21.12 C ATOM 0 H LEU A 76 9.903 -3.364 3.763 1.00 74.22 H new ATOM 0 HA LEU A 76 8.478 -0.966 4.355 1.00 54.21 H new ATOM 0 HB2 LEU A 76 7.508 -3.138 3.523 1.00 12.20 H new ATOM 0 HB3 LEU A 76 7.903 -3.880 5.060 1.00 12.20 H new ATOM 0 HG LEU A 76 6.372 -2.251 6.196 1.00 2.54 H new ATOM 0 HD11 LEU A 76 4.756 -1.000 4.816 1.00 33.33 H new ATOM 0 HD12 LEU A 76 6.428 -0.461 4.529 1.00 33.33 H new ATOM 0 HD13 LEU A 76 5.618 -1.516 3.347 1.00 33.33 H new ATOM 0 HD21 LEU A 76 4.287 -3.344 5.460 1.00 21.12 H new ATOM 0 HD22 LEU A 76 5.128 -3.966 4.020 1.00 21.12 H new ATOM 0 HD23 LEU A 76 5.618 -4.511 5.642 1.00 21.12 H new ATOM 656 N ARG A 77 8.553 -0.577 6.806 1.00 13.11 N ATOM 657 CA ARG A 77 8.720 -0.252 8.228 1.00 33.34 C ATOM 658 C ARG A 77 7.455 -0.581 9.036 1.00 40.34 C ATOM 659 O ARG A 77 7.526 -0.833 10.237 1.00 42.05 O ATOM 660 CB ARG A 77 9.060 1.235 8.394 1.00 33.43 C ATOM 661 CG ARG A 77 7.875 2.171 8.169 1.00 22.35 C ATOM 662 CD ARG A 77 8.286 3.637 8.191 1.00 41.12 C ATOM 663 NE ARG A 77 9.076 3.982 9.367 1.00 55.12 N ATOM 664 CZ ARG A 77 8.621 4.630 10.404 1.00 72.12 C ATOM 665 NH1 ARG A 77 7.360 4.915 10.511 1.00 2.12 N ATOM 666 NH2 ARG A 77 9.432 4.968 11.351 1.00 53.23 N ATOM 0 H ARG A 77 8.062 0.137 6.268 1.00 13.11 H new ATOM 0 HA ARG A 77 9.538 -0.862 8.611 1.00 33.34 H new ATOM 0 HB2 ARG A 77 9.453 1.398 9.398 1.00 33.43 H new ATOM 0 HB3 ARG A 77 9.854 1.496 7.695 1.00 33.43 H new ATOM 0 HG2 ARG A 77 7.409 1.941 7.211 1.00 22.35 H new ATOM 0 HG3 ARG A 77 7.124 1.995 8.939 1.00 22.35 H new ATOM 0 HD2 ARG A 77 8.861 3.862 7.293 1.00 41.12 H new ATOM 0 HD3 ARG A 77 7.393 4.261 8.162 1.00 41.12 H new ATOM 0 HE ARG A 77 10.055 3.696 9.380 1.00 55.12 H new ATOM 0 HH11 ARG A 77 6.709 4.632 9.778 1.00 2.12 H new ATOM 0 HH12 ARG A 77 7.019 5.422 11.328 1.00 2.12 H new ATOM 0 HH21 ARG A 77 10.421 4.728 11.285 1.00 53.23 H new ATOM 0 HH22 ARG A 77 9.083 5.475 12.165 1.00 53.23 H new ATOM 680 N GLU A 78 6.301 -0.563 8.368 1.00 3.22 N ATOM 681 CA GLU A 78 5.012 -0.758 9.042 1.00 63.14 C ATOM 682 C GLU A 78 3.905 -1.111 8.040 1.00 11.22 C ATOM 683 O GLU A 78 3.941 -0.685 6.883 1.00 4.15 O ATOM 684 CB GLU A 78 4.614 0.522 9.793 1.00 13.11 C ATOM 685 CG GLU A 78 4.339 1.710 8.869 1.00 32.55 C ATOM 686 CD GLU A 78 4.038 2.994 9.621 1.00 11.24 C ATOM 687 OE1 GLU A 78 2.912 3.134 10.143 1.00 50.33 O ATOM 688 OE2 GLU A 78 4.928 3.874 9.695 1.00 73.43 O ATOM 0 H GLU A 78 6.230 -0.416 7.361 1.00 3.22 H new ATOM 0 HA GLU A 78 5.127 -1.585 9.743 1.00 63.14 H new ATOM 0 HB2 GLU A 78 3.724 0.322 10.390 1.00 13.11 H new ATOM 0 HB3 GLU A 78 5.410 0.789 10.488 1.00 13.11 H new ATOM 0 HG2 GLU A 78 5.203 1.868 8.224 1.00 32.55 H new ATOM 0 HG3 GLU A 78 3.497 1.470 8.220 1.00 32.55 H new ATOM 695 N ILE A 79 2.924 -1.889 8.487 1.00 32.32 N ATOM 696 CA ILE A 79 1.743 -2.186 7.674 1.00 53.22 C ATOM 697 C ILE A 79 0.575 -1.261 8.066 1.00 52.21 C ATOM 698 O ILE A 79 0.088 -1.307 9.200 1.00 13.20 O ATOM 699 CB ILE A 79 1.327 -3.675 7.809 1.00 13.41 C ATOM 700 CG1 ILE A 79 2.454 -4.578 7.275 1.00 31.40 C ATOM 701 CG2 ILE A 79 0.017 -3.950 7.073 1.00 41.11 C ATOM 702 CD1 ILE A 79 2.147 -6.059 7.340 1.00 71.43 C ATOM 0 H ILE A 79 2.921 -2.327 9.408 1.00 32.32 H new ATOM 0 HA ILE A 79 1.999 -2.004 6.630 1.00 53.22 H new ATOM 0 HB ILE A 79 1.163 -3.897 8.863 1.00 13.41 H new ATOM 0 HG12 ILE A 79 2.662 -4.307 6.240 1.00 31.40 H new ATOM 0 HG13 ILE A 79 3.362 -4.381 7.845 1.00 31.40 H new ATOM 0 HG21 ILE A 79 -0.250 -5.001 7.185 1.00 41.11 H new ATOM 0 HG22 ILE A 79 -0.774 -3.328 7.493 1.00 41.11 H new ATOM 0 HG23 ILE A 79 0.138 -3.717 6.015 1.00 41.11 H new ATOM 0 HD11 ILE A 79 2.992 -6.623 6.945 1.00 71.43 H new ATOM 0 HD12 ILE A 79 1.970 -6.349 8.376 1.00 71.43 H new ATOM 0 HD13 ILE A 79 1.258 -6.273 6.746 1.00 71.43 H new ATOM 714 N PRO A 80 0.113 -0.406 7.125 1.00 21.41 N ATOM 715 CA PRO A 80 -0.908 0.632 7.393 1.00 31.20 C ATOM 716 C PRO A 80 -2.200 0.104 8.052 1.00 1.03 C ATOM 717 O PRO A 80 -2.598 -1.049 7.860 1.00 73.34 O ATOM 718 CB PRO A 80 -1.211 1.216 5.997 1.00 3.31 C ATOM 719 CG PRO A 80 -0.637 0.236 5.028 1.00 0.34 C ATOM 720 CD PRO A 80 0.550 -0.371 5.718 1.00 41.24 C ATOM 0 HA PRO A 80 -0.532 1.359 8.113 1.00 31.20 H new ATOM 0 HB2 PRO A 80 -2.284 1.337 5.845 1.00 3.31 H new ATOM 0 HB3 PRO A 80 -0.759 2.200 5.876 1.00 3.31 H new ATOM 0 HG2 PRO A 80 -1.369 -0.527 4.764 1.00 0.34 H new ATOM 0 HG3 PRO A 80 -0.342 0.729 4.102 1.00 0.34 H new ATOM 0 HD2 PRO A 80 0.776 -1.367 5.338 1.00 41.24 H new ATOM 0 HD3 PRO A 80 1.449 0.232 5.586 1.00 41.24 H new ATOM 728 N HIS A 81 -2.866 0.984 8.808 1.00 33.21 N ATOM 729 CA HIS A 81 -4.093 0.644 9.549 1.00 53.30 C ATOM 730 C HIS A 81 -5.268 0.245 8.630 1.00 0.04 C ATOM 731 O HIS A 81 -6.345 -0.099 9.111 1.00 44.53 O ATOM 732 CB HIS A 81 -4.515 1.841 10.411 1.00 24.03 C ATOM 733 CG HIS A 81 -5.061 2.994 9.616 1.00 34.22 C ATOM 734 ND1 HIS A 81 -6.316 3.521 9.825 1.00 23.13 N ATOM 735 CD2 HIS A 81 -4.519 3.719 8.604 1.00 34.41 C ATOM 736 CE1 HIS A 81 -6.524 4.513 8.985 1.00 33.11 C ATOM 737 NE2 HIS A 81 -5.452 4.655 8.236 1.00 71.05 N ATOM 0 H HIS A 81 -2.572 1.954 8.926 1.00 33.21 H new ATOM 0 HA HIS A 81 -3.859 -0.223 10.167 1.00 53.30 H new ATOM 0 HB2 HIS A 81 -5.270 1.514 11.126 1.00 24.03 H new ATOM 0 HB3 HIS A 81 -3.656 2.183 10.988 1.00 24.03 H new ATOM 0 HD2 HIS A 81 -3.539 3.584 8.171 1.00 34.41 H new ATOM 0 HE1 HIS A 81 -7.422 5.109 8.922 1.00 33.11 H new ATOM 0 HE2 HIS A 81 -5.333 5.350 7.499 1.00 71.05 H new ATOM 746 N ASN A 82 -5.067 0.318 7.317 1.00 15.24 N ATOM 747 CA ASN A 82 -6.133 0.041 6.344 1.00 12.04 C ATOM 748 C ASN A 82 -5.667 -0.932 5.248 1.00 22.45 C ATOM 749 O ASN A 82 -6.226 -0.961 4.154 1.00 12.55 O ATOM 750 CB ASN A 82 -6.597 1.361 5.715 1.00 32.14 C ATOM 751 CG ASN A 82 -5.451 2.149 5.097 1.00 41.32 C ATOM 752 OD1 ASN A 82 -4.314 2.082 5.556 1.00 33.20 O ATOM 753 ND2 ASN A 82 -5.743 2.905 4.060 1.00 20.21 N ATOM 0 H ASN A 82 -4.172 0.568 6.895 1.00 15.24 H new ATOM 0 HA ASN A 82 -6.961 -0.434 6.870 1.00 12.04 H new ATOM 0 HB2 ASN A 82 -7.344 1.152 4.949 1.00 32.14 H new ATOM 0 HB3 ASN A 82 -7.084 1.971 6.476 1.00 32.14 H new ATOM 0 HD21 ASN A 82 -5.014 3.459 3.611 1.00 20.21 H new ATOM 0 HD22 ASN A 82 -6.699 2.937 3.705 1.00 20.21 H new ATOM 760 N ALA A 83 -4.659 -1.745 5.561 1.00 51.40 N ATOM 761 CA ALA A 83 -4.076 -2.674 4.583 1.00 70.13 C ATOM 762 C ALA A 83 -5.048 -3.794 4.175 1.00 32.14 C ATOM 763 O ALA A 83 -5.048 -4.243 3.025 1.00 61.40 O ATOM 764 CB ALA A 83 -2.789 -3.268 5.138 1.00 3.24 C ATOM 0 H ALA A 83 -4.226 -1.782 6.484 1.00 51.40 H new ATOM 0 HA ALA A 83 -3.860 -2.101 3.681 1.00 70.13 H new ATOM 0 HB1 ALA A 83 -2.362 -3.956 4.408 1.00 3.24 H new ATOM 0 HB2 ALA A 83 -2.078 -2.468 5.343 1.00 3.24 H new ATOM 0 HB3 ALA A 83 -3.005 -3.806 6.061 1.00 3.24 H new ATOM 770 N THR A 84 -5.863 -4.250 5.122 1.00 1.54 N ATOM 771 CA THR A 84 -6.827 -5.334 4.872 1.00 34.41 C ATOM 772 C THR A 84 -8.223 -4.968 5.391 1.00 52.23 C ATOM 773 O THR A 84 -8.367 -4.486 6.516 1.00 62.35 O ATOM 774 CB THR A 84 -6.387 -6.659 5.550 1.00 71.24 C ATOM 775 OG1 THR A 84 -6.365 -6.515 6.983 1.00 4.00 O ATOM 776 CG2 THR A 84 -5.005 -7.095 5.069 1.00 63.12 C ATOM 0 H THR A 84 -5.880 -3.888 6.076 1.00 1.54 H new ATOM 0 HA THR A 84 -6.859 -5.473 3.791 1.00 34.41 H new ATOM 0 HB THR A 84 -7.114 -7.422 5.272 1.00 71.24 H new ATOM 0 HG1 THR A 84 -6.087 -7.361 7.393 1.00 4.00 H new ATOM 0 HG21 THR A 84 -4.725 -8.026 5.562 1.00 63.12 H new ATOM 0 HG22 THR A 84 -5.027 -7.248 3.990 1.00 63.12 H new ATOM 0 HG23 THR A 84 -4.275 -6.323 5.311 1.00 63.12 H new ATOM 784 N GLY A 85 -9.253 -5.195 4.576 1.00 4.22 N ATOM 785 CA GLY A 85 -10.620 -4.928 5.016 1.00 14.02 C ATOM 786 C GLY A 85 -11.665 -5.069 3.911 1.00 75.51 C ATOM 787 O GLY A 85 -11.405 -5.672 2.869 1.00 2.44 O ATOM 0 H GLY A 85 -9.170 -5.556 3.626 1.00 4.22 H new ATOM 0 HA2 GLY A 85 -10.870 -5.611 5.828 1.00 14.02 H new ATOM 0 HA3 GLY A 85 -10.670 -3.918 5.423 1.00 14.02 H new ATOM 791 N ASN A 86 -12.857 -4.519 4.149 1.00 1.12 N ATOM 792 CA ASN A 86 -13.951 -4.565 3.168 1.00 52.51 C ATOM 793 C ASN A 86 -14.105 -3.235 2.400 1.00 13.41 C ATOM 794 O ASN A 86 -13.997 -2.152 2.981 1.00 44.45 O ATOM 795 CB ASN A 86 -15.272 -4.942 3.866 1.00 61.25 C ATOM 796 CG ASN A 86 -15.496 -4.242 5.208 1.00 3.15 C ATOM 797 OD1 ASN A 86 -14.999 -3.031 5.372 1.00 43.13 O flip ATOM 798 ND2 ASN A 86 -16.134 -4.790 6.099 1.00 31.02 N flip ATOM 0 H ASN A 86 -13.093 -4.034 5.015 1.00 1.12 H new ATOM 0 HA ASN A 86 -13.700 -5.330 2.433 1.00 52.51 H new ATOM 0 HB2 ASN A 86 -16.102 -4.702 3.201 1.00 61.25 H new ATOM 0 HB3 ASN A 86 -15.291 -6.020 4.024 1.00 61.25 H new ATOM 0 HD21 ASN A 86 -16.511 -5.727 5.954 1.00 31.02 H new ATOM 0 HD22 ASN A 86 -16.288 -4.309 6.985 1.00 31.02 H new ATOM 805 N ILE A 87 -14.340 -3.318 1.089 1.00 3.41 N ATOM 806 CA ILE A 87 -14.615 -2.125 0.282 1.00 62.13 C ATOM 807 C ILE A 87 -16.014 -1.580 0.593 1.00 51.41 C ATOM 808 O ILE A 87 -17.021 -2.047 0.056 1.00 41.20 O ATOM 809 CB ILE A 87 -14.492 -2.394 -1.246 1.00 30.02 C ATOM 810 CG1 ILE A 87 -13.052 -2.799 -1.607 1.00 55.32 C ATOM 811 CG2 ILE A 87 -14.920 -1.162 -2.050 1.00 64.22 C ATOM 812 CD1 ILE A 87 -12.799 -2.916 -3.097 1.00 3.35 C ATOM 0 H ILE A 87 -14.346 -4.193 0.565 1.00 3.41 H new ATOM 0 HA ILE A 87 -13.859 -1.387 0.550 1.00 62.13 H new ATOM 0 HB ILE A 87 -15.158 -3.218 -1.503 1.00 30.02 H new ATOM 0 HG12 ILE A 87 -12.363 -2.065 -1.189 1.00 55.32 H new ATOM 0 HG13 ILE A 87 -12.825 -3.755 -1.134 1.00 55.32 H new ATOM 0 HG21 ILE A 87 -14.826 -1.372 -3.115 1.00 64.22 H new ATOM 0 HG22 ILE A 87 -15.957 -0.918 -1.818 1.00 64.22 H new ATOM 0 HG23 ILE A 87 -14.282 -0.318 -1.789 1.00 64.22 H new ATOM 0 HD11 ILE A 87 -11.762 -3.205 -3.268 1.00 3.35 H new ATOM 0 HD12 ILE A 87 -13.461 -3.672 -3.520 1.00 3.35 H new ATOM 0 HD13 ILE A 87 -12.992 -1.956 -3.575 1.00 3.35 H new ATOM 824 N THR A 88 -16.066 -0.609 1.496 1.00 63.21 N ATOM 825 CA THR A 88 -17.326 0.026 1.892 1.00 23.41 C ATOM 826 C THR A 88 -17.461 1.418 1.267 1.00 12.31 C ATOM 827 O THR A 88 -18.541 2.010 1.248 1.00 23.34 O ATOM 828 CB THR A 88 -17.427 0.133 3.434 1.00 43.14 C ATOM 829 OG1 THR A 88 -16.358 0.945 3.947 1.00 50.41 O ATOM 830 CG2 THR A 88 -17.363 -1.253 4.078 1.00 54.34 C ATOM 0 H THR A 88 -15.245 -0.238 1.974 1.00 63.21 H new ATOM 0 HA THR A 88 -18.139 -0.601 1.527 1.00 23.41 H new ATOM 0 HB THR A 88 -18.384 0.594 3.679 1.00 43.14 H new ATOM 0 HG1 THR A 88 -16.433 1.007 4.922 1.00 50.41 H new ATOM 0 HG21 THR A 88 -17.436 -1.155 5.161 1.00 54.34 H new ATOM 0 HG22 THR A 88 -18.190 -1.862 3.713 1.00 54.34 H new ATOM 0 HG23 THR A 88 -16.418 -1.731 3.820 1.00 54.34 H new ATOM 838 N ASP A 89 -16.352 1.923 0.732 1.00 74.52 N ATOM 839 CA ASP A 89 -16.318 3.228 0.071 1.00 75.43 C ATOM 840 C ASP A 89 -15.299 3.198 -1.084 1.00 23.20 C ATOM 841 O ASP A 89 -14.643 2.181 -1.308 1.00 21.32 O ATOM 842 CB ASP A 89 -15.949 4.315 1.095 1.00 52.25 C ATOM 843 CG ASP A 89 -16.581 5.658 0.778 1.00 25.11 C ATOM 844 OD1 ASP A 89 -16.096 6.353 -0.136 1.00 53.35 O ATOM 845 OD2 ASP A 89 -17.574 6.023 1.443 1.00 32.14 O ATOM 0 H ASP A 89 -15.453 1.442 0.744 1.00 74.52 H new ATOM 0 HA ASP A 89 -17.301 3.457 -0.341 1.00 75.43 H new ATOM 0 HB2 ASP A 89 -16.265 3.995 2.088 1.00 52.25 H new ATOM 0 HB3 ASP A 89 -14.865 4.426 1.126 1.00 52.25 H new ATOM 850 N THR A 90 -15.164 4.302 -1.814 1.00 2.14 N ATOM 851 CA THR A 90 -14.208 4.371 -2.931 1.00 42.52 C ATOM 852 C THR A 90 -13.089 5.383 -2.655 1.00 41.34 C ATOM 853 O THR A 90 -13.125 6.116 -1.665 1.00 73.43 O ATOM 854 CB THR A 90 -14.895 4.735 -4.267 1.00 31.22 C ATOM 855 OG1 THR A 90 -13.940 4.667 -5.338 1.00 72.31 O ATOM 856 CG2 THR A 90 -15.512 6.133 -4.217 1.00 22.13 C ATOM 0 H THR A 90 -15.697 5.158 -1.659 1.00 2.14 H new ATOM 0 HA THR A 90 -13.779 3.373 -3.019 1.00 42.52 H new ATOM 0 HB THR A 90 -15.697 4.017 -4.439 1.00 31.22 H new ATOM 0 HG1 THR A 90 -14.380 4.897 -6.183 1.00 72.31 H new ATOM 0 HG21 THR A 90 -15.986 6.356 -5.173 1.00 22.13 H new ATOM 0 HG22 THR A 90 -16.258 6.173 -3.423 1.00 22.13 H new ATOM 0 HG23 THR A 90 -14.732 6.868 -4.019 1.00 22.13 H new ATOM 864 N GLY A 91 -12.094 5.416 -3.539 1.00 43.11 N ATOM 865 CA GLY A 91 -10.958 6.316 -3.366 1.00 61.41 C ATOM 866 C GLY A 91 -10.089 5.964 -2.160 1.00 71.22 C ATOM 867 O GLY A 91 -9.319 6.795 -1.677 1.00 52.21 O ATOM 0 H GLY A 91 -12.052 4.834 -4.376 1.00 43.11 H new ATOM 0 HA2 GLY A 91 -10.344 6.293 -4.267 1.00 61.41 H new ATOM 0 HA3 GLY A 91 -11.325 7.336 -3.256 1.00 61.41 H new ATOM 871 N ILE A 92 -10.209 4.729 -1.674 1.00 14.11 N ATOM 872 CA ILE A 92 -9.436 4.274 -0.515 1.00 42.53 C ATOM 873 C ILE A 92 -7.954 4.110 -0.873 1.00 32.21 C ATOM 874 O ILE A 92 -7.608 3.438 -1.848 1.00 41.12 O ATOM 875 CB ILE A 92 -9.978 2.933 0.046 1.00 10.22 C ATOM 876 CG1 ILE A 92 -11.464 3.071 0.426 1.00 1.11 C ATOM 877 CG2 ILE A 92 -9.148 2.476 1.254 1.00 34.23 C ATOM 878 CD1 ILE A 92 -12.089 1.789 0.940 1.00 31.31 C ATOM 0 H ILE A 92 -10.834 4.024 -2.064 1.00 14.11 H new ATOM 0 HA ILE A 92 -9.540 5.040 0.253 1.00 42.53 H new ATOM 0 HB ILE A 92 -9.891 2.174 -0.731 1.00 10.22 H new ATOM 0 HG12 ILE A 92 -11.563 3.843 1.189 1.00 1.11 H new ATOM 0 HG13 ILE A 92 -12.022 3.411 -0.447 1.00 1.11 H new ATOM 0 HG21 ILE A 92 -9.545 1.534 1.632 1.00 34.23 H new ATOM 0 HG22 ILE A 92 -8.110 2.337 0.951 1.00 34.23 H new ATOM 0 HG23 ILE A 92 -9.199 3.232 2.038 1.00 34.23 H new ATOM 0 HD11 ILE A 92 -13.136 1.968 1.186 1.00 31.31 H new ATOM 0 HD12 ILE A 92 -12.023 1.019 0.172 1.00 31.31 H new ATOM 0 HD13 ILE A 92 -11.558 1.458 1.832 1.00 31.31 H new ATOM 890 N ILE A 93 -7.081 4.727 -0.083 1.00 50.32 N ATOM 891 CA ILE A 93 -5.641 4.688 -0.352 1.00 51.51 C ATOM 892 C ILE A 93 -4.870 3.988 0.778 1.00 0.34 C ATOM 893 O ILE A 93 -4.838 4.458 1.917 1.00 44.44 O ATOM 894 CB ILE A 93 -5.070 6.115 -0.565 1.00 33.31 C ATOM 895 CG1 ILE A 93 -5.778 6.791 -1.756 1.00 12.31 C ATOM 896 CG2 ILE A 93 -3.555 6.070 -0.781 1.00 2.53 C ATOM 897 CD1 ILE A 93 -5.214 8.149 -2.126 1.00 21.54 C ATOM 0 H ILE A 93 -7.341 5.259 0.747 1.00 50.32 H new ATOM 0 HA ILE A 93 -5.509 4.113 -1.268 1.00 51.51 H new ATOM 0 HB ILE A 93 -5.258 6.705 0.332 1.00 33.31 H new ATOM 0 HG12 ILE A 93 -5.712 6.134 -2.623 1.00 12.31 H new ATOM 0 HG13 ILE A 93 -6.836 6.902 -1.520 1.00 12.31 H new ATOM 0 HG21 ILE A 93 -3.178 7.082 -0.928 1.00 2.53 H new ATOM 0 HG22 ILE A 93 -3.076 5.628 0.092 1.00 2.53 H new ATOM 0 HG23 ILE A 93 -3.331 5.468 -1.662 1.00 2.53 H new ATOM 0 HD11 ILE A 93 -5.768 8.555 -2.972 1.00 21.54 H new ATOM 0 HD12 ILE A 93 -5.305 8.825 -1.275 1.00 21.54 H new ATOM 0 HD13 ILE A 93 -4.163 8.045 -2.396 1.00 21.54 H new ATOM 909 N VAL A 94 -4.246 2.864 0.443 1.00 73.43 N ATOM 910 CA VAL A 94 -3.448 2.089 1.392 1.00 64.41 C ATOM 911 C VAL A 94 -1.954 2.365 1.175 1.00 43.42 C ATOM 912 O VAL A 94 -1.369 1.932 0.182 1.00 32.42 O ATOM 913 CB VAL A 94 -3.721 0.574 1.239 1.00 63.54 C ATOM 914 CG1 VAL A 94 -2.906 -0.228 2.246 1.00 43.34 C ATOM 915 CG2 VAL A 94 -5.213 0.279 1.381 1.00 54.22 C ATOM 0 H VAL A 94 -4.278 2.463 -0.494 1.00 73.43 H new ATOM 0 HA VAL A 94 -3.733 2.394 2.399 1.00 64.41 H new ATOM 0 HB VAL A 94 -3.410 0.270 0.240 1.00 63.54 H new ATOM 0 HG11 VAL A 94 -3.115 -1.290 2.119 1.00 43.34 H new ATOM 0 HG12 VAL A 94 -1.844 -0.045 2.083 1.00 43.34 H new ATOM 0 HG13 VAL A 94 -3.176 0.077 3.257 1.00 43.34 H new ATOM 0 HG21 VAL A 94 -5.384 -0.792 1.270 1.00 54.22 H new ATOM 0 HG22 VAL A 94 -5.556 0.602 2.364 1.00 54.22 H new ATOM 0 HG23 VAL A 94 -5.765 0.816 0.610 1.00 54.22 H new ATOM 925 N ARG A 95 -1.348 3.100 2.095 1.00 73.23 N ATOM 926 CA ARG A 95 0.052 3.516 1.956 1.00 23.13 C ATOM 927 C ARG A 95 1.018 2.643 2.772 1.00 43.22 C ATOM 928 O ARG A 95 1.081 2.738 3.998 1.00 5.22 O ATOM 929 CB ARG A 95 0.217 4.991 2.357 1.00 71.30 C ATOM 930 CG ARG A 95 -0.024 5.976 1.215 1.00 3.10 C ATOM 931 CD ARG A 95 0.256 7.415 1.641 1.00 44.41 C ATOM 932 NE ARG A 95 0.236 8.338 0.507 1.00 64.31 N ATOM 933 CZ ARG A 95 0.518 9.612 0.586 1.00 4.01 C ATOM 934 NH1 ARG A 95 0.782 10.158 1.730 1.00 24.53 N ATOM 935 NH2 ARG A 95 0.521 10.342 -0.481 1.00 31.53 N ATOM 0 H ARG A 95 -1.799 3.425 2.950 1.00 73.23 H new ATOM 0 HA ARG A 95 0.311 3.388 0.905 1.00 23.13 H new ATOM 0 HB2 ARG A 95 -0.475 5.216 3.169 1.00 71.30 H new ATOM 0 HB3 ARG A 95 1.224 5.141 2.746 1.00 71.30 H new ATOM 0 HG2 ARG A 95 0.614 5.716 0.370 1.00 3.10 H new ATOM 0 HG3 ARG A 95 -1.056 5.892 0.874 1.00 3.10 H new ATOM 0 HD2 ARG A 95 -0.487 7.727 2.375 1.00 44.41 H new ATOM 0 HD3 ARG A 95 1.228 7.465 2.131 1.00 44.41 H new ATOM 0 HE ARG A 95 -0.015 7.962 -0.407 1.00 64.31 H new ATOM 0 HH11 ARG A 95 0.771 9.593 2.579 1.00 24.53 H new ATOM 0 HH12 ARG A 95 1.001 11.153 1.782 1.00 24.53 H new ATOM 0 HH21 ARG A 95 0.303 9.924 -1.386 1.00 31.53 H new ATOM 0 HH22 ARG A 95 0.741 11.336 -0.418 1.00 31.53 H new ATOM 949 N TYR A 96 1.767 1.796 2.076 1.00 34.54 N ATOM 950 CA TYR A 96 2.845 1.022 2.692 1.00 64.45 C ATOM 951 C TYR A 96 4.121 1.867 2.779 1.00 41.40 C ATOM 952 O TYR A 96 4.705 2.228 1.759 1.00 12.11 O ATOM 953 CB TYR A 96 3.108 -0.263 1.894 1.00 42.33 C ATOM 954 CG TYR A 96 2.117 -1.371 2.184 1.00 63.11 C ATOM 955 CD1 TYR A 96 0.776 -1.240 1.845 1.00 10.33 C ATOM 956 CD2 TYR A 96 2.522 -2.540 2.817 1.00 72.52 C ATOM 957 CE1 TYR A 96 -0.128 -2.244 2.123 1.00 33.05 C ATOM 958 CE2 TYR A 96 1.624 -3.547 3.099 1.00 11.43 C ATOM 959 CZ TYR A 96 0.301 -3.396 2.751 1.00 13.14 C ATOM 960 OH TYR A 96 -0.596 -4.397 3.038 1.00 30.15 O ATOM 0 H TYR A 96 1.648 1.625 1.077 1.00 34.54 H new ATOM 0 HA TYR A 96 2.540 0.744 3.701 1.00 64.45 H new ATOM 0 HB2 TYR A 96 3.080 -0.032 0.829 1.00 42.33 H new ATOM 0 HB3 TYR A 96 4.114 -0.619 2.116 1.00 42.33 H new ATOM 0 HD1 TYR A 96 0.436 -0.339 1.357 1.00 10.33 H new ATOM 0 HD2 TYR A 96 3.559 -2.662 3.093 1.00 72.52 H new ATOM 0 HE1 TYR A 96 -1.167 -2.129 1.851 1.00 33.05 H new ATOM 0 HE2 TYR A 96 1.957 -4.449 3.590 1.00 11.43 H new ATOM 0 HH TYR A 96 -1.388 -4.299 2.470 1.00 30.15 H new ATOM 970 N ILE A 97 4.544 2.179 4.002 1.00 15.44 N ATOM 971 CA ILE A 97 5.689 3.071 4.225 1.00 60.54 C ATOM 972 C ILE A 97 7.017 2.291 4.251 1.00 44.45 C ATOM 973 O ILE A 97 7.235 1.442 5.121 1.00 51.45 O ATOM 974 CB ILE A 97 5.538 3.850 5.555 1.00 51.51 C ATOM 975 CG1 ILE A 97 4.088 4.342 5.744 1.00 42.23 C ATOM 976 CG2 ILE A 97 6.513 5.028 5.599 1.00 71.43 C ATOM 977 CD1 ILE A 97 3.623 5.335 4.698 1.00 32.14 C ATOM 0 H ILE A 97 4.113 1.829 4.858 1.00 15.44 H new ATOM 0 HA ILE A 97 5.706 3.774 3.392 1.00 60.54 H new ATOM 0 HB ILE A 97 5.775 3.171 6.374 1.00 51.51 H new ATOM 0 HG12 ILE A 97 3.420 3.481 5.732 1.00 42.23 H new ATOM 0 HG13 ILE A 97 3.998 4.801 6.729 1.00 42.23 H new ATOM 0 HG21 ILE A 97 6.393 5.564 6.540 1.00 71.43 H new ATOM 0 HG22 ILE A 97 7.535 4.658 5.520 1.00 71.43 H new ATOM 0 HG23 ILE A 97 6.306 5.703 4.768 1.00 71.43 H new ATOM 0 HD11 ILE A 97 2.594 5.628 4.906 1.00 32.14 H new ATOM 0 HD12 ILE A 97 4.264 6.217 4.723 1.00 32.14 H new ATOM 0 HD13 ILE A 97 3.677 4.876 3.711 1.00 32.14 H new ATOM 989 N TYR A 98 7.898 2.582 3.295 1.00 4.33 N ATOM 990 CA TYR A 98 9.207 1.924 3.210 1.00 64.44 C ATOM 991 C TYR A 98 10.348 2.869 3.600 1.00 31.13 C ATOM 992 O TYR A 98 10.361 4.043 3.228 1.00 53.33 O ATOM 993 CB TYR A 98 9.465 1.406 1.785 1.00 60.42 C ATOM 994 CG TYR A 98 8.568 0.261 1.355 1.00 44.04 C ATOM 995 CD1 TYR A 98 7.234 0.474 1.030 1.00 44.51 C ATOM 996 CD2 TYR A 98 9.061 -1.038 1.267 1.00 51.22 C ATOM 997 CE1 TYR A 98 6.423 -0.570 0.640 1.00 53.43 C ATOM 998 CE2 TYR A 98 8.254 -2.085 0.876 1.00 12.13 C ATOM 999 CZ TYR A 98 6.938 -1.847 0.564 1.00 63.54 C ATOM 1000 OH TYR A 98 6.133 -2.888 0.168 1.00 41.23 O ATOM 0 H TYR A 98 7.730 3.273 2.563 1.00 4.33 H new ATOM 0 HA TYR A 98 9.183 1.091 3.912 1.00 64.44 H new ATOM 0 HB2 TYR A 98 9.339 2.231 1.084 1.00 60.42 H new ATOM 0 HB3 TYR A 98 10.504 1.083 1.713 1.00 60.42 H new ATOM 0 HD1 TYR A 98 6.826 1.473 1.084 1.00 44.51 H new ATOM 0 HD2 TYR A 98 10.096 -1.229 1.510 1.00 51.22 H new ATOM 0 HE1 TYR A 98 5.387 -0.388 0.395 1.00 53.43 H new ATOM 0 HE2 TYR A 98 8.654 -3.086 0.815 1.00 12.13 H new ATOM 0 HH TYR A 98 5.551 -2.592 -0.563 1.00 41.23 H new ATOM 1010 N ASP A 99 11.310 2.340 4.344 1.00 30.10 N ATOM 1011 CA ASP A 99 12.567 3.037 4.594 1.00 10.14 C ATOM 1012 C ASP A 99 13.614 2.571 3.577 1.00 23.13 C ATOM 1013 O ASP A 99 13.700 1.378 3.273 1.00 21.33 O ATOM 1014 CB ASP A 99 13.073 2.766 6.015 1.00 64.41 C ATOM 1015 CG ASP A 99 12.345 3.581 7.069 1.00 31.40 C ATOM 1016 OD1 ASP A 99 12.597 4.801 7.158 1.00 2.24 O ATOM 1017 OD2 ASP A 99 11.539 3.006 7.829 1.00 55.42 O ATOM 0 H ASP A 99 11.244 1.424 4.788 1.00 30.10 H new ATOM 0 HA ASP A 99 12.397 4.109 4.491 1.00 10.14 H new ATOM 0 HB2 ASP A 99 12.958 1.706 6.240 1.00 64.41 H new ATOM 0 HB3 ASP A 99 14.139 2.988 6.064 1.00 64.41 H new ATOM 1022 N LYS A 100 14.395 3.500 3.032 1.00 2.11 N ATOM 1023 CA LYS A 100 15.440 3.137 2.082 1.00 43.32 C ATOM 1024 C LYS A 100 16.540 2.341 2.798 1.00 33.13 C ATOM 1025 O LYS A 100 17.115 2.804 3.783 1.00 73.53 O ATOM 1026 CB LYS A 100 15.997 4.394 1.407 1.00 13.41 C ATOM 1027 CG LYS A 100 16.784 4.106 0.131 1.00 61.11 C ATOM 1028 CD LYS A 100 16.992 5.358 -0.715 1.00 43.31 C ATOM 1029 CE LYS A 100 17.611 6.499 0.080 1.00 41.13 C ATOM 1030 NZ LYS A 100 17.845 7.698 -0.764 1.00 60.11 N ATOM 0 H LYS A 100 14.325 4.498 3.229 1.00 2.11 H new ATOM 0 HA LYS A 100 15.021 2.502 1.302 1.00 43.32 H new ATOM 0 HB2 LYS A 100 15.171 5.065 1.171 1.00 13.41 H new ATOM 0 HB3 LYS A 100 16.643 4.918 2.111 1.00 13.41 H new ATOM 0 HG2 LYS A 100 17.753 3.682 0.392 1.00 61.11 H new ATOM 0 HG3 LYS A 100 16.256 3.356 -0.458 1.00 61.11 H new ATOM 0 HD2 LYS A 100 17.635 5.118 -1.562 1.00 43.31 H new ATOM 0 HD3 LYS A 100 16.034 5.681 -1.123 1.00 43.31 H new ATOM 0 HE2 LYS A 100 16.955 6.761 0.910 1.00 41.13 H new ATOM 0 HE3 LYS A 100 18.556 6.170 0.513 1.00 41.13 H new ATOM 0 HZ1 LYS A 100 18.267 8.452 -0.186 1.00 60.11 H new ATOM 0 HZ2 LYS A 100 18.491 7.455 -1.541 1.00 60.11 H new ATOM 0 HZ3 LYS A 100 16.940 8.028 -1.157 1.00 60.11 H new ATOM 1044 N ILE A 101 16.800 1.133 2.307 1.00 32.23 N ATOM 1045 CA ILE A 101 17.683 0.179 2.984 1.00 4.34 C ATOM 1046 C ILE A 101 19.073 0.764 3.282 1.00 40.53 C ATOM 1047 O ILE A 101 19.879 0.981 2.374 1.00 3.14 O ATOM 1048 CB ILE A 101 17.849 -1.111 2.144 1.00 14.11 C ATOM 1049 CG1 ILE A 101 16.481 -1.742 1.865 1.00 15.42 C ATOM 1050 CG2 ILE A 101 18.761 -2.108 2.855 1.00 34.40 C ATOM 1051 CD1 ILE A 101 16.538 -2.966 0.976 1.00 22.42 C ATOM 0 H ILE A 101 16.408 0.785 1.432 1.00 32.23 H new ATOM 0 HA ILE A 101 17.203 -0.054 3.935 1.00 4.34 H new ATOM 0 HB ILE A 101 18.312 -0.845 1.194 1.00 14.11 H new ATOM 0 HG12 ILE A 101 16.018 -2.015 2.813 1.00 15.42 H new ATOM 0 HG13 ILE A 101 15.837 -0.997 1.399 1.00 15.42 H new ATOM 0 HG21 ILE A 101 18.863 -3.006 2.246 1.00 34.40 H new ATOM 0 HG22 ILE A 101 19.743 -1.659 3.007 1.00 34.40 H new ATOM 0 HG23 ILE A 101 18.329 -2.371 3.821 1.00 34.40 H new ATOM 0 HD11 ILE A 101 15.530 -3.354 0.826 1.00 22.42 H new ATOM 0 HD12 ILE A 101 16.970 -2.696 0.012 1.00 22.42 H new ATOM 0 HD13 ILE A 101 17.154 -3.731 1.449 1.00 22.42 H new