USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 438 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 29 ASN : amide:sc= 0.516 K(o=2.4,f=-2.7) USER MOD Set 1.2: A 50 HIS : +bothHN:sc= 1.86 K(o=2.4,f=-15!) USER MOD Set 2.1: A 10 THR OG1 : rot 180:sc= -1.75! USER MOD Set 2.2: A 13 GLN :FLIP amide:sc=-0.00422 F(o=-2.6,f=-1.8) USER MOD Set 3.1: A 9 MET CE :methyl -173:sc= -0.0026 (180deg=-0.0943) USER MOD Set 3.2: A 17 THR OG1 : rot 67:sc= 1.18 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.372 USER MOD Single : A 7 LYS NZ :NH3+ -175:sc= 1.91 (180deg=1.88) USER MOD Single : A 16 GLN : amide:sc= -0.305 X(o=-0.31,f=-0.1) USER MOD Single : A 18 HIS : no HD1:sc= -1.33 K(o=-1.3,f=-2.8!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot -60:sc= 1.3 USER MOD Single : A 32 CYS SG : rot -72:sc= -4.55! USER MOD Single : A 35 CYS SG : rot -23:sc= 0.0178 USER MOD Single : A 36 MET CE :methyl -160:sc= -0.0902 (180deg=-0.648) USER MOD Single : A 39 GLN :FLIP amide:sc= -0.0533 F(o=-0.69,f=-0.053) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 42 SER OG : rot -96:sc= 0.748 USER MOD Single : A 45 GLN :FLIP amide:sc= 0 F(o=-2.3!,f=0) USER MOD Single : A 48 ASN : amide:sc= -0.713 X(o=-0.71,f=-0.53) USER MOD Single : A 53 ASN : amide:sc= -0.0343 K(o=-0.034,f=-1.3) USER MOD Single : A 62 ASN : amide:sc= 2.1 K(o=2.1,f=0.1) USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 -6.178 6.606 -2.908 1.00 54.12 N ATOM 74 CA PHE A 5 -5.657 5.320 -2.432 1.00 64.31 C ATOM 75 C PHE A 5 -6.680 4.590 -1.550 1.00 52.05 C ATOM 76 O PHE A 5 -7.161 5.129 -0.551 1.00 21.34 O ATOM 77 CB PHE A 5 -4.347 5.535 -1.663 1.00 54.33 C ATOM 78 CG PHE A 5 -3.285 6.218 -2.488 1.00 22.34 C ATOM 79 CD1 PHE A 5 -2.602 5.520 -3.474 1.00 51.02 C ATOM 80 CD2 PHE A 5 -2.983 7.557 -2.289 1.00 24.03 C ATOM 81 CE1 PHE A 5 -1.641 6.144 -4.243 1.00 64.51 C ATOM 82 CE2 PHE A 5 -2.018 8.184 -3.055 1.00 65.02 C ATOM 83 CZ PHE A 5 -1.349 7.477 -4.034 1.00 15.15 C ATOM 0 HA PHE A 5 -5.463 4.693 -3.302 1.00 64.31 H new ATOM 0 HB2 PHE A 5 -4.548 6.132 -0.773 1.00 54.33 H new ATOM 0 HB3 PHE A 5 -3.970 4.571 -1.322 1.00 54.33 H new ATOM 0 HD1 PHE A 5 -2.825 4.477 -3.641 1.00 51.02 H new ATOM 0 HD2 PHE A 5 -3.507 8.116 -1.528 1.00 24.03 H new ATOM 0 HE1 PHE A 5 -1.118 5.590 -5.008 1.00 64.51 H new ATOM 0 HE2 PHE A 5 -1.788 9.226 -2.888 1.00 65.02 H new ATOM 0 HZ PHE A 5 -0.598 7.966 -4.636 1.00 15.15 H new ATOM 93 N THR A 6 -7.007 3.357 -1.928 1.00 23.54 N ATOM 94 CA THR A 6 -7.963 2.532 -1.173 1.00 2.51 C ATOM 95 C THR A 6 -7.510 1.072 -1.101 1.00 50.41 C ATOM 96 O THR A 6 -6.638 0.643 -1.849 1.00 14.31 O ATOM 97 CB THR A 6 -9.381 2.575 -1.793 1.00 21.42 C ATOM 98 OG1 THR A 6 -10.266 1.714 -1.056 1.00 42.20 O ATOM 99 CG2 THR A 6 -9.353 2.147 -3.257 1.00 61.11 C ATOM 0 H THR A 6 -6.625 2.900 -2.756 1.00 23.54 H new ATOM 0 HA THR A 6 -7.998 2.955 -0.169 1.00 2.51 H new ATOM 0 HB THR A 6 -9.742 3.602 -1.740 1.00 21.42 H new ATOM 0 HG1 THR A 6 -11.161 1.748 -1.453 1.00 42.20 H new ATOM 0 HG21 THR A 6 -10.362 2.187 -3.667 1.00 61.11 H new ATOM 0 HG22 THR A 6 -8.706 2.819 -3.820 1.00 61.11 H new ATOM 0 HG23 THR A 6 -8.971 1.129 -3.331 1.00 61.11 H new ATOM 107 N LYS A 7 -8.123 0.308 -0.205 1.00 12.24 N ATOM 108 CA LYS A 7 -7.783 -1.106 -0.023 1.00 31.32 C ATOM 109 C LYS A 7 -8.118 -1.940 -1.270 1.00 41.11 C ATOM 110 O LYS A 7 -7.526 -2.996 -1.501 1.00 60.25 O ATOM 111 CB LYS A 7 -8.527 -1.662 1.195 1.00 70.24 C ATOM 112 CG LYS A 7 -10.045 -1.537 1.099 1.00 53.01 C ATOM 113 CD LYS A 7 -10.738 -2.089 2.341 1.00 12.53 C ATOM 114 CE LYS A 7 -10.303 -1.360 3.609 1.00 65.11 C ATOM 115 NZ LYS A 7 -10.922 -1.948 4.824 1.00 23.31 N ATOM 0 H LYS A 7 -8.863 0.642 0.412 1.00 12.24 H new ATOM 0 HA LYS A 7 -6.707 -1.174 0.138 1.00 31.32 H new ATOM 0 HB2 LYS A 7 -8.265 -2.713 1.320 1.00 70.24 H new ATOM 0 HB3 LYS A 7 -8.184 -1.139 2.088 1.00 70.24 H new ATOM 0 HG2 LYS A 7 -10.316 -0.490 0.967 1.00 53.01 H new ATOM 0 HG3 LYS A 7 -10.399 -2.071 0.217 1.00 53.01 H new ATOM 0 HD2 LYS A 7 -11.818 -2.000 2.224 1.00 12.53 H new ATOM 0 HD3 LYS A 7 -10.515 -3.151 2.439 1.00 12.53 H new ATOM 0 HE2 LYS A 7 -9.217 -1.402 3.698 1.00 65.11 H new ATOM 0 HE3 LYS A 7 -10.577 -0.307 3.535 1.00 65.11 H new ATOM 0 HZ1 LYS A 7 -10.670 -1.375 5.654 1.00 23.31 H new ATOM 0 HZ2 LYS A 7 -11.956 -1.963 4.714 1.00 23.31 H new ATOM 0 HZ3 LYS A 7 -10.574 -2.919 4.956 1.00 23.31 H new ATOM 129 N ASP A 8 -9.070 -1.452 -2.064 1.00 52.52 N ATOM 130 CA ASP A 8 -9.523 -2.145 -3.273 1.00 53.30 C ATOM 131 C ASP A 8 -8.413 -2.227 -4.344 1.00 74.22 C ATOM 132 O ASP A 8 -8.218 -3.271 -4.975 1.00 71.22 O ATOM 133 CB ASP A 8 -10.748 -1.416 -3.839 1.00 3.20 C ATOM 134 CG ASP A 8 -11.345 -2.112 -5.050 1.00 24.20 C ATOM 135 OD1 ASP A 8 -12.148 -3.050 -4.864 1.00 3.12 O ATOM 136 OD2 ASP A 8 -11.020 -1.723 -6.190 1.00 14.21 O ATOM 0 H ASP A 8 -9.549 -0.568 -1.890 1.00 52.52 H new ATOM 0 HA ASP A 8 -9.785 -3.168 -3.002 1.00 53.30 H new ATOM 0 HB2 ASP A 8 -11.508 -1.336 -3.062 1.00 3.20 H new ATOM 0 HB3 ASP A 8 -10.465 -0.400 -4.114 1.00 3.20 H new ATOM 141 N MET A 9 -7.695 -1.124 -4.544 1.00 22.14 N ATOM 142 CA MET A 9 -6.654 -1.051 -5.578 1.00 1.31 C ATOM 143 C MET A 9 -5.390 -1.831 -5.168 1.00 61.45 C ATOM 144 O MET A 9 -5.111 -2.017 -3.979 1.00 44.22 O ATOM 145 CB MET A 9 -6.313 0.417 -5.874 1.00 31.33 C ATOM 146 CG MET A 9 -5.778 1.180 -4.671 1.00 4.24 C ATOM 147 SD MET A 9 -5.776 2.967 -4.917 1.00 64.50 S ATOM 148 CE MET A 9 -4.664 3.136 -6.315 1.00 3.24 C ATOM 0 H MET A 9 -7.812 -0.266 -4.005 1.00 22.14 H new ATOM 0 HA MET A 9 -7.043 -1.517 -6.483 1.00 1.31 H new ATOM 0 HB2 MET A 9 -5.573 0.454 -6.674 1.00 31.33 H new ATOM 0 HB3 MET A 9 -7.207 0.920 -6.243 1.00 31.33 H new ATOM 0 HG2 MET A 9 -6.382 0.939 -3.796 1.00 4.24 H new ATOM 0 HG3 MET A 9 -4.762 0.847 -4.458 1.00 4.24 H new ATOM 0 HE1 MET A 9 -4.469 4.193 -6.500 1.00 3.24 H new ATOM 0 HE2 MET A 9 -3.725 2.627 -6.097 1.00 3.24 H new ATOM 0 HE3 MET A 9 -5.121 2.691 -7.199 1.00 3.24 H new ATOM 158 N THR A 10 -4.629 -2.288 -6.161 1.00 74.52 N ATOM 159 CA THR A 10 -3.426 -3.094 -5.908 1.00 13.31 C ATOM 160 C THR A 10 -2.206 -2.225 -5.580 1.00 12.33 C ATOM 161 O THR A 10 -2.188 -1.021 -5.855 1.00 4.13 O ATOM 162 CB THR A 10 -3.071 -3.984 -7.122 1.00 4.15 C ATOM 163 OG1 THR A 10 -2.640 -3.169 -8.221 1.00 1.30 O ATOM 164 CG2 THR A 10 -4.268 -4.829 -7.554 1.00 2.51 C ATOM 0 H THR A 10 -4.820 -2.117 -7.148 1.00 74.52 H new ATOM 0 HA THR A 10 -3.665 -3.719 -5.048 1.00 13.31 H new ATOM 0 HB THR A 10 -2.264 -4.653 -6.823 1.00 4.15 H new ATOM 0 HG1 THR A 10 -2.416 -3.741 -8.984 1.00 1.30 H new ATOM 0 HG21 THR A 10 -3.989 -5.445 -8.409 1.00 2.51 H new ATOM 0 HG22 THR A 10 -4.576 -5.472 -6.729 1.00 2.51 H new ATOM 0 HG23 THR A 10 -5.094 -4.174 -7.832 1.00 2.51 H new ATOM 172 N PHE A 11 -1.180 -2.848 -4.993 1.00 32.14 N ATOM 173 CA PHE A 11 0.078 -2.156 -4.694 1.00 3.42 C ATOM 174 C PHE A 11 0.677 -1.505 -5.953 1.00 71.10 C ATOM 175 O PHE A 11 1.136 -0.363 -5.911 1.00 63.43 O ATOM 176 CB PHE A 11 1.098 -3.123 -4.075 1.00 15.45 C ATOM 177 CG PHE A 11 0.749 -3.570 -2.672 1.00 44.53 C ATOM 178 CD1 PHE A 11 -0.060 -4.678 -2.451 1.00 44.20 C ATOM 179 CD2 PHE A 11 1.235 -2.878 -1.572 1.00 41.43 C ATOM 180 CE1 PHE A 11 -0.375 -5.082 -1.167 1.00 14.45 C ATOM 181 CE2 PHE A 11 0.922 -3.280 -0.286 1.00 11.20 C ATOM 182 CZ PHE A 11 0.117 -4.383 -0.083 1.00 10.30 C ATOM 0 H PHE A 11 -1.195 -3.829 -4.715 1.00 32.14 H new ATOM 0 HA PHE A 11 -0.149 -1.368 -3.975 1.00 3.42 H new ATOM 0 HB2 PHE A 11 1.185 -4.002 -4.714 1.00 15.45 H new ATOM 0 HB3 PHE A 11 2.076 -2.642 -4.059 1.00 15.45 H new ATOM 0 HD1 PHE A 11 -0.448 -5.231 -3.294 1.00 44.20 H new ATOM 0 HD2 PHE A 11 1.866 -2.014 -1.722 1.00 41.43 H new ATOM 0 HE1 PHE A 11 -1.006 -5.945 -1.012 1.00 14.45 H new ATOM 0 HE2 PHE A 11 1.308 -2.731 0.560 1.00 11.20 H new ATOM 0 HZ PHE A 11 -0.127 -4.698 0.921 1.00 10.30 H new ATOM 192 N ALA A 12 0.659 -2.235 -7.072 1.00 41.42 N ATOM 193 CA ALA A 12 1.164 -1.716 -8.349 1.00 1.21 C ATOM 194 C ALA A 12 0.447 -0.420 -8.753 1.00 52.12 C ATOM 195 O ALA A 12 1.086 0.570 -9.114 1.00 12.14 O ATOM 196 CB ALA A 12 1.016 -2.765 -9.445 1.00 54.43 C ATOM 0 H ALA A 12 0.300 -3.188 -7.121 1.00 41.42 H new ATOM 0 HA ALA A 12 2.221 -1.486 -8.218 1.00 1.21 H new ATOM 0 HB1 ALA A 12 1.395 -2.365 -10.385 1.00 54.43 H new ATOM 0 HB2 ALA A 12 1.583 -3.656 -9.175 1.00 54.43 H new ATOM 0 HB3 ALA A 12 -0.036 -3.026 -9.559 1.00 54.43 H new ATOM 202 N GLN A 13 -0.885 -0.432 -8.675 1.00 52.20 N ATOM 203 CA GLN A 13 -1.689 0.753 -8.995 1.00 12.24 C ATOM 204 C GLN A 13 -1.294 1.944 -8.112 1.00 1.53 C ATOM 205 O GLN A 13 -1.100 3.055 -8.602 1.00 5.10 O ATOM 206 CB GLN A 13 -3.184 0.456 -8.820 1.00 65.44 C ATOM 207 CG GLN A 13 -3.700 -0.665 -9.716 1.00 52.12 C ATOM 208 CD GLN A 13 -5.185 -0.944 -9.530 1.00 12.23 C ATOM 209 OE1 GLN A 13 -5.958 0.086 -9.249 1.00 72.20 O flip ATOM 210 NE2 GLN A 13 -5.638 -2.078 -9.658 1.00 45.24 N flip ATOM 0 H GLN A 13 -1.431 -1.247 -8.394 1.00 52.20 H new ATOM 0 HA GLN A 13 -1.495 1.011 -10.036 1.00 12.24 H new ATOM 0 HB2 GLN A 13 -3.373 0.192 -7.779 1.00 65.44 H new ATOM 0 HB3 GLN A 13 -3.751 1.363 -9.027 1.00 65.44 H new ATOM 0 HG2 GLN A 13 -3.513 -0.404 -10.758 1.00 52.12 H new ATOM 0 HG3 GLN A 13 -3.137 -1.575 -9.509 1.00 52.12 H new ATOM 0 HE21 GLN A 13 -5.014 -2.855 -9.876 1.00 45.24 H new ATOM 0 HE22 GLN A 13 -6.638 -2.243 -9.547 1.00 45.24 H new ATOM 219 N ALA A 14 -1.171 1.701 -6.810 1.00 23.52 N ATOM 220 CA ALA A 14 -0.767 2.742 -5.860 1.00 12.13 C ATOM 221 C ALA A 14 0.599 3.345 -6.235 1.00 34.51 C ATOM 222 O ALA A 14 0.750 4.569 -6.317 1.00 51.44 O ATOM 223 CB ALA A 14 -0.732 2.173 -4.447 1.00 14.52 C ATOM 0 H ALA A 14 -1.345 0.791 -6.384 1.00 23.52 H new ATOM 0 HA ALA A 14 -1.503 3.545 -5.902 1.00 12.13 H new ATOM 0 HB1 ALA A 14 -0.431 2.953 -3.748 1.00 14.52 H new ATOM 0 HB2 ALA A 14 -1.723 1.807 -4.178 1.00 14.52 H new ATOM 0 HB3 ALA A 14 -0.017 1.351 -4.403 1.00 14.52 H new ATOM 229 N LEU A 15 1.579 2.474 -6.481 1.00 43.40 N ATOM 230 CA LEU A 15 2.937 2.900 -6.862 1.00 14.12 C ATOM 231 C LEU A 15 2.941 3.683 -8.189 1.00 30.31 C ATOM 232 O LEU A 15 3.731 4.611 -8.371 1.00 5.21 O ATOM 233 CB LEU A 15 3.860 1.676 -6.976 1.00 4.25 C ATOM 234 CG LEU A 15 4.059 0.882 -5.674 1.00 43.51 C ATOM 235 CD1 LEU A 15 4.896 -0.373 -5.920 1.00 41.33 C ATOM 236 CD2 LEU A 15 4.701 1.760 -4.603 1.00 65.41 C ATOM 0 H LEU A 15 1.461 1.462 -6.424 1.00 43.40 H new ATOM 0 HA LEU A 15 3.305 3.566 -6.081 1.00 14.12 H new ATOM 0 HB2 LEU A 15 3.455 1.005 -7.734 1.00 4.25 H new ATOM 0 HB3 LEU A 15 4.835 2.008 -7.333 1.00 4.25 H new ATOM 0 HG LEU A 15 3.079 0.566 -5.317 1.00 43.51 H new ATOM 0 HD11 LEU A 15 5.022 -0.916 -4.983 1.00 41.33 H new ATOM 0 HD12 LEU A 15 4.390 -1.011 -6.644 1.00 41.33 H new ATOM 0 HD13 LEU A 15 5.874 -0.088 -6.308 1.00 41.33 H new ATOM 0 HD21 LEU A 15 4.834 1.181 -3.689 1.00 65.41 H new ATOM 0 HD22 LEU A 15 5.671 2.111 -4.954 1.00 65.41 H new ATOM 0 HD23 LEU A 15 4.057 2.616 -4.400 1.00 65.41 H new ATOM 248 N GLN A 16 2.070 3.290 -9.116 1.00 30.20 N ATOM 249 CA GLN A 16 1.936 3.991 -10.402 1.00 5.44 C ATOM 250 C GLN A 16 1.164 5.313 -10.258 1.00 32.31 C ATOM 251 O GLN A 16 1.324 6.226 -11.068 1.00 75.41 O ATOM 252 CB GLN A 16 1.242 3.088 -11.429 1.00 32.30 C ATOM 253 CG GLN A 16 2.088 1.902 -11.885 1.00 63.54 C ATOM 254 CD GLN A 16 3.346 2.327 -12.627 1.00 43.03 C ATOM 255 OE1 GLN A 16 3.336 2.502 -13.839 1.00 44.34 O ATOM 256 NE2 GLN A 16 4.440 2.491 -11.909 1.00 61.13 N ATOM 0 H GLN A 16 1.445 2.492 -9.006 1.00 30.20 H new ATOM 0 HA GLN A 16 2.941 4.230 -10.749 1.00 5.44 H new ATOM 0 HB2 GLN A 16 0.312 2.714 -11.000 1.00 32.30 H new ATOM 0 HB3 GLN A 16 0.973 3.686 -12.300 1.00 32.30 H new ATOM 0 HG2 GLN A 16 2.368 1.306 -11.017 1.00 63.54 H new ATOM 0 HG3 GLN A 16 1.489 1.261 -12.532 1.00 63.54 H new ATOM 0 HE21 GLN A 16 4.416 2.338 -10.901 1.00 61.13 H new ATOM 0 HE22 GLN A 16 5.310 2.771 -12.362 1.00 61.13 H new ATOM 265 N THR A 17 0.318 5.407 -9.235 1.00 32.35 N ATOM 266 CA THR A 17 -0.438 6.639 -8.973 1.00 4.24 C ATOM 267 C THR A 17 0.475 7.732 -8.408 1.00 23.30 C ATOM 268 O THR A 17 0.512 8.846 -8.927 1.00 61.53 O ATOM 269 CB THR A 17 -1.621 6.401 -8.000 1.00 41.05 C ATOM 270 OG1 THR A 17 -2.526 5.435 -8.555 1.00 0.34 O ATOM 271 CG2 THR A 17 -2.382 7.696 -7.716 1.00 10.40 C ATOM 0 H THR A 17 0.136 4.652 -8.574 1.00 32.35 H new ATOM 0 HA THR A 17 -0.844 6.965 -9.930 1.00 4.24 H new ATOM 0 HB THR A 17 -1.208 6.030 -7.062 1.00 41.05 H new ATOM 0 HG1 THR A 17 -2.083 4.562 -8.603 1.00 0.34 H new ATOM 0 HG21 THR A 17 -3.204 7.492 -7.030 1.00 10.40 H new ATOM 0 HG22 THR A 17 -1.707 8.424 -7.266 1.00 10.40 H new ATOM 0 HG23 THR A 17 -2.778 8.097 -8.649 1.00 10.40 H new ATOM 279 N HIS A 18 1.209 7.412 -7.338 1.00 54.30 N ATOM 280 CA HIS A 18 2.189 8.345 -6.754 1.00 34.15 C ATOM 281 C HIS A 18 3.408 7.593 -6.187 1.00 34.21 C ATOM 282 O HIS A 18 3.258 6.606 -5.468 1.00 65.45 O ATOM 283 CB HIS A 18 1.554 9.207 -5.650 1.00 15.40 C ATOM 284 CG HIS A 18 0.506 10.164 -6.139 1.00 45.42 C ATOM 285 ND1 HIS A 18 0.616 10.878 -7.314 1.00 21.24 N ATOM 286 CD2 HIS A 18 -0.681 10.524 -5.601 1.00 21.52 C ATOM 287 CE1 HIS A 18 -0.456 11.628 -7.472 1.00 31.23 C ATOM 288 NE2 HIS A 18 -1.258 11.433 -6.448 1.00 74.32 N ATOM 0 H HIS A 18 1.146 6.515 -6.856 1.00 54.30 H new ATOM 0 HA HIS A 18 2.523 8.999 -7.559 1.00 34.15 H new ATOM 0 HB2 HIS A 18 1.109 8.550 -4.903 1.00 15.40 H new ATOM 0 HB3 HIS A 18 2.340 9.772 -5.149 1.00 15.40 H new ATOM 0 HD2 HIS A 18 -1.098 10.161 -4.673 1.00 21.52 H new ATOM 0 HE1 HIS A 18 -0.644 12.292 -8.303 1.00 31.23 H new ATOM 0 HE2 HIS A 18 -2.162 11.885 -6.308 1.00 74.32 H new ATOM 297 N PRO A 19 4.632 8.075 -6.483 1.00 15.44 N ATOM 298 CA PRO A 19 5.885 7.415 -6.048 1.00 54.21 C ATOM 299 C PRO A 19 6.030 7.312 -4.517 1.00 73.22 C ATOM 300 O PRO A 19 6.574 6.333 -4.000 1.00 0.02 O ATOM 301 CB PRO A 19 6.989 8.316 -6.633 1.00 75.13 C ATOM 302 CG PRO A 19 6.319 9.090 -7.721 1.00 31.53 C ATOM 303 CD PRO A 19 4.901 9.295 -7.263 1.00 42.31 C ATOM 0 HA PRO A 19 5.923 6.381 -6.391 1.00 54.21 H new ATOM 0 HB2 PRO A 19 7.401 8.979 -5.873 1.00 75.13 H new ATOM 0 HB3 PRO A 19 7.817 7.724 -7.022 1.00 75.13 H new ATOM 0 HG2 PRO A 19 6.818 10.045 -7.887 1.00 31.53 H new ATOM 0 HG3 PRO A 19 6.350 8.546 -8.665 1.00 31.53 H new ATOM 0 HD2 PRO A 19 4.798 10.194 -6.656 1.00 42.31 H new ATOM 0 HD3 PRO A 19 4.215 9.397 -8.104 1.00 42.31 H new ATOM 311 N GLY A 20 5.524 8.321 -3.801 1.00 72.03 N ATOM 312 CA GLY A 20 5.643 8.361 -2.340 1.00 43.34 C ATOM 313 C GLY A 20 5.081 7.127 -1.634 1.00 41.02 C ATOM 314 O GLY A 20 5.475 6.816 -0.507 1.00 11.20 O ATOM 0 H GLY A 20 5.031 9.117 -4.206 1.00 72.03 H new ATOM 0 HA2 GLY A 20 6.695 8.471 -2.075 1.00 43.34 H new ATOM 0 HA3 GLY A 20 5.126 9.246 -1.968 1.00 43.34 H new ATOM 318 N VAL A 21 4.170 6.417 -2.300 1.00 64.44 N ATOM 319 CA VAL A 21 3.565 5.203 -1.741 1.00 24.24 C ATOM 320 C VAL A 21 4.631 4.180 -1.316 1.00 52.44 C ATOM 321 O VAL A 21 4.493 3.513 -0.290 1.00 32.44 O ATOM 322 CB VAL A 21 2.593 4.550 -2.756 1.00 65.53 C ATOM 323 CG1 VAL A 21 1.996 3.255 -2.204 1.00 51.23 C ATOM 324 CG2 VAL A 21 1.493 5.533 -3.141 1.00 54.22 C ATOM 0 H VAL A 21 3.832 6.661 -3.231 1.00 64.44 H new ATOM 0 HA VAL A 21 3.007 5.505 -0.855 1.00 24.24 H new ATOM 0 HB VAL A 21 3.161 4.293 -3.650 1.00 65.53 H new ATOM 0 HG11 VAL A 21 1.319 2.823 -2.941 1.00 51.23 H new ATOM 0 HG12 VAL A 21 2.797 2.548 -1.989 1.00 51.23 H new ATOM 0 HG13 VAL A 21 1.446 3.470 -1.288 1.00 51.23 H new ATOM 0 HG21 VAL A 21 0.817 5.062 -3.854 1.00 54.22 H new ATOM 0 HG22 VAL A 21 0.936 5.823 -2.250 1.00 54.22 H new ATOM 0 HG23 VAL A 21 1.939 6.419 -3.594 1.00 54.22 H new ATOM 334 N ALA A 22 5.707 4.083 -2.099 1.00 25.01 N ATOM 335 CA ALA A 22 6.805 3.154 -1.800 1.00 45.25 C ATOM 336 C ALA A 22 7.386 3.397 -0.400 1.00 32.44 C ATOM 337 O ALA A 22 7.671 2.453 0.342 1.00 52.44 O ATOM 338 CB ALA A 22 7.896 3.271 -2.860 1.00 45.14 C ATOM 0 H ALA A 22 5.844 4.635 -2.946 1.00 25.01 H new ATOM 0 HA ALA A 22 6.401 2.142 -1.816 1.00 45.25 H new ATOM 0 HB1 ALA A 22 8.705 2.578 -2.628 1.00 45.14 H new ATOM 0 HB2 ALA A 22 7.480 3.029 -3.838 1.00 45.14 H new ATOM 0 HB3 ALA A 22 8.284 4.290 -2.872 1.00 45.14 H new ATOM 344 N GLY A 23 7.541 4.673 -0.040 1.00 4.43 N ATOM 345 CA GLY A 23 8.046 5.031 1.280 1.00 62.40 C ATOM 346 C GLY A 23 7.100 4.606 2.400 1.00 32.24 C ATOM 347 O GLY A 23 7.529 4.044 3.410 1.00 23.03 O ATOM 0 H GLY A 23 7.325 5.468 -0.642 1.00 4.43 H new ATOM 0 HA2 GLY A 23 9.019 4.564 1.433 1.00 62.40 H new ATOM 0 HA3 GLY A 23 8.199 6.109 1.327 1.00 62.40 H new ATOM 351 N VAL A 24 5.805 4.860 2.211 1.00 62.14 N ATOM 352 CA VAL A 24 4.782 4.470 3.189 1.00 21.43 C ATOM 353 C VAL A 24 4.745 2.945 3.381 1.00 23.55 C ATOM 354 O VAL A 24 4.722 2.447 4.511 1.00 24.31 O ATOM 355 CB VAL A 24 3.379 4.961 2.755 1.00 73.00 C ATOM 356 CG1 VAL A 24 2.329 4.622 3.813 1.00 42.01 C ATOM 357 CG2 VAL A 24 3.397 6.463 2.473 1.00 71.43 C ATOM 0 H VAL A 24 5.436 5.336 1.388 1.00 62.14 H new ATOM 0 HA VAL A 24 5.050 4.941 4.135 1.00 21.43 H new ATOM 0 HB VAL A 24 3.109 4.443 1.835 1.00 73.00 H new ATOM 0 HG11 VAL A 24 1.353 4.978 3.484 1.00 42.01 H new ATOM 0 HG12 VAL A 24 2.292 3.542 3.956 1.00 42.01 H new ATOM 0 HG13 VAL A 24 2.592 5.104 4.754 1.00 42.01 H new ATOM 0 HG21 VAL A 24 2.402 6.788 2.170 1.00 71.43 H new ATOM 0 HG22 VAL A 24 3.695 6.999 3.374 1.00 71.43 H new ATOM 0 HG23 VAL A 24 4.107 6.675 1.674 1.00 71.43 H new ATOM 367 N LEU A 25 4.751 2.209 2.269 1.00 75.11 N ATOM 368 CA LEU A 25 4.757 0.743 2.306 1.00 31.24 C ATOM 369 C LEU A 25 5.968 0.218 3.095 1.00 74.45 C ATOM 370 O LEU A 25 5.816 -0.563 4.033 1.00 21.11 O ATOM 371 CB LEU A 25 4.765 0.173 0.879 1.00 61.42 C ATOM 372 CG LEU A 25 3.545 0.548 0.016 1.00 11.12 C ATOM 373 CD1 LEU A 25 3.664 -0.046 -1.384 1.00 73.02 C ATOM 374 CD2 LEU A 25 2.247 0.099 0.685 1.00 41.25 C ATOM 0 H LEU A 25 4.752 2.604 1.328 1.00 75.11 H new ATOM 0 HA LEU A 25 3.850 0.413 2.813 1.00 31.24 H new ATOM 0 HB2 LEU A 25 5.667 0.516 0.373 1.00 61.42 H new ATOM 0 HB3 LEU A 25 4.827 -0.914 0.939 1.00 61.42 H new ATOM 0 HG LEU A 25 3.521 1.634 -0.078 1.00 11.12 H new ATOM 0 HD11 LEU A 25 2.791 0.233 -1.973 1.00 73.02 H new ATOM 0 HD12 LEU A 25 4.564 0.336 -1.866 1.00 73.02 H new ATOM 0 HD13 LEU A 25 3.723 -1.132 -1.315 1.00 73.02 H new ATOM 0 HD21 LEU A 25 1.400 0.375 0.057 1.00 41.25 H new ATOM 0 HD22 LEU A 25 2.262 -0.983 0.819 1.00 41.25 H new ATOM 0 HD23 LEU A 25 2.152 0.584 1.656 1.00 41.25 H new ATOM 386 N ARG A 26 7.166 0.667 2.723 1.00 72.14 N ATOM 387 CA ARG A 26 8.391 0.287 3.440 1.00 13.44 C ATOM 388 C ARG A 26 8.309 0.665 4.928 1.00 20.34 C ATOM 389 O ARG A 26 8.751 -0.087 5.798 1.00 72.43 O ATOM 390 CB ARG A 26 9.614 0.956 2.798 1.00 10.01 C ATOM 391 CG ARG A 26 9.910 0.469 1.383 1.00 54.11 C ATOM 392 CD ARG A 26 11.124 1.172 0.786 1.00 72.32 C ATOM 393 NE ARG A 26 12.326 0.982 1.598 1.00 63.42 N ATOM 394 CZ ARG A 26 13.432 1.656 1.440 1.00 35.52 C ATOM 395 NH1 ARG A 26 13.533 2.550 0.505 1.00 61.51 N ATOM 396 NH2 ARG A 26 14.442 1.438 2.218 1.00 65.14 N ATOM 0 H ARG A 26 7.318 1.293 1.932 1.00 72.14 H new ATOM 0 HA ARG A 26 8.495 -0.796 3.369 1.00 13.44 H new ATOM 0 HB2 ARG A 26 9.457 2.034 2.776 1.00 10.01 H new ATOM 0 HB3 ARG A 26 10.487 0.774 3.425 1.00 10.01 H new ATOM 0 HG2 ARG A 26 10.083 -0.607 1.398 1.00 54.11 H new ATOM 0 HG3 ARG A 26 9.041 0.643 0.749 1.00 54.11 H new ATOM 0 HD2 ARG A 26 11.303 0.793 -0.220 1.00 72.32 H new ATOM 0 HD3 ARG A 26 10.915 2.238 0.692 1.00 72.32 H new ATOM 0 HE ARG A 26 12.298 0.277 2.335 1.00 63.42 H new ATOM 0 HH11 ARG A 26 12.743 2.731 -0.115 1.00 61.51 H new ATOM 0 HH12 ARG A 26 14.402 3.072 0.390 1.00 61.51 H new ATOM 0 HH21 ARG A 26 14.375 0.738 2.957 1.00 65.14 H new ATOM 0 HH22 ARG A 26 15.306 1.966 2.093 1.00 65.14 H new ATOM 410 N SER A 27 7.727 1.830 5.208 1.00 54.31 N ATOM 411 CA SER A 27 7.536 2.301 6.589 1.00 22.04 C ATOM 412 C SER A 27 6.644 1.342 7.396 1.00 61.32 C ATOM 413 O SER A 27 6.792 1.213 8.611 1.00 21.41 O ATOM 414 CB SER A 27 6.918 3.708 6.590 1.00 43.51 C ATOM 415 OG SER A 27 6.794 4.224 7.910 1.00 44.33 O ATOM 0 H SER A 27 7.376 2.472 4.497 1.00 54.31 H new ATOM 0 HA SER A 27 8.516 2.333 7.064 1.00 22.04 H new ATOM 0 HB2 SER A 27 7.537 4.378 5.993 1.00 43.51 H new ATOM 0 HB3 SER A 27 5.936 3.675 6.118 1.00 43.51 H new ATOM 0 HG SER A 27 6.399 5.120 7.875 1.00 44.33 H new ATOM 421 N TYR A 28 5.715 0.672 6.715 1.00 22.51 N ATOM 422 CA TYR A 28 4.789 -0.267 7.369 1.00 22.13 C ATOM 423 C TYR A 28 5.111 -1.741 7.050 1.00 74.52 C ATOM 424 O TYR A 28 4.206 -2.558 6.917 1.00 74.04 O ATOM 425 CB TYR A 28 3.339 0.059 6.967 1.00 74.32 C ATOM 426 CG TYR A 28 2.751 1.253 7.700 1.00 74.20 C ATOM 427 CD1 TYR A 28 2.231 1.109 8.983 1.00 54.41 C ATOM 428 CD2 TYR A 28 2.712 2.517 7.117 1.00 13.02 C ATOM 429 CE1 TYR A 28 1.691 2.183 9.660 1.00 71.53 C ATOM 430 CE2 TYR A 28 2.171 3.596 7.792 1.00 41.31 C ATOM 431 CZ TYR A 28 1.666 3.423 9.064 1.00 31.03 C ATOM 432 OH TYR A 28 1.127 4.492 9.744 1.00 54.52 O ATOM 0 H TYR A 28 5.579 0.759 5.708 1.00 22.51 H new ATOM 0 HA TYR A 28 4.912 -0.142 8.445 1.00 22.13 H new ATOM 0 HB2 TYR A 28 3.304 0.250 5.894 1.00 74.32 H new ATOM 0 HB3 TYR A 28 2.715 -0.814 7.156 1.00 74.32 H new ATOM 0 HD1 TYR A 28 2.251 0.139 9.457 1.00 54.41 H new ATOM 0 HD2 TYR A 28 3.110 2.657 6.123 1.00 13.02 H new ATOM 0 HE1 TYR A 28 1.289 2.051 10.654 1.00 71.53 H new ATOM 0 HE2 TYR A 28 2.144 4.570 7.325 1.00 41.31 H new ATOM 0 HH TYR A 28 0.186 4.309 9.948 1.00 54.52 H new ATOM 442 N ASN A 29 6.398 -2.079 6.935 1.00 40.24 N ATOM 443 CA ASN A 29 6.830 -3.486 6.777 1.00 42.31 C ATOM 444 C ASN A 29 6.362 -4.104 5.432 1.00 42.14 C ATOM 445 O ASN A 29 6.509 -5.304 5.194 1.00 62.32 O ATOM 446 CB ASN A 29 6.329 -4.311 7.984 1.00 13.10 C ATOM 447 CG ASN A 29 6.762 -5.769 7.957 1.00 12.01 C ATOM 448 OD1 ASN A 29 6.031 -6.643 7.503 1.00 43.31 O ATOM 449 ND2 ASN A 29 7.955 -6.043 8.439 1.00 40.11 N ATOM 0 H ASN A 29 7.164 -1.405 6.947 1.00 40.24 H new ATOM 0 HA ASN A 29 7.919 -3.508 6.752 1.00 42.31 H new ATOM 0 HB2 ASN A 29 6.694 -3.851 8.902 1.00 13.10 H new ATOM 0 HB3 ASN A 29 5.240 -4.266 8.015 1.00 13.10 H new ATOM 0 HD21 ASN A 29 8.295 -7.005 8.442 1.00 40.11 H new ATOM 0 HD22 ASN A 29 8.540 -5.294 8.810 1.00 40.11 H new ATOM 456 N LEU A 30 5.829 -3.274 4.540 1.00 22.10 N ATOM 457 CA LEU A 30 5.375 -3.735 3.219 1.00 53.50 C ATOM 458 C LEU A 30 6.469 -3.551 2.152 1.00 54.41 C ATOM 459 O LEU A 30 6.184 -3.487 0.957 1.00 20.25 O ATOM 460 CB LEU A 30 4.098 -2.984 2.812 1.00 4.31 C ATOM 461 CG LEU A 30 2.867 -3.277 3.684 1.00 44.33 C ATOM 462 CD1 LEU A 30 1.718 -2.332 3.343 1.00 2.05 C ATOM 463 CD2 LEU A 30 2.429 -4.733 3.527 1.00 42.11 C ATOM 0 H LEU A 30 5.698 -2.276 4.703 1.00 22.10 H new ATOM 0 HA LEU A 30 5.157 -4.801 3.288 1.00 53.50 H new ATOM 0 HB2 LEU A 30 4.299 -1.913 2.842 1.00 4.31 H new ATOM 0 HB3 LEU A 30 3.861 -3.235 1.778 1.00 4.31 H new ATOM 0 HG LEU A 30 3.145 -3.111 4.725 1.00 44.33 H new ATOM 0 HD11 LEU A 30 0.859 -2.561 3.974 1.00 2.05 H new ATOM 0 HD12 LEU A 30 2.031 -1.302 3.515 1.00 2.05 H new ATOM 0 HD13 LEU A 30 1.442 -2.457 2.296 1.00 2.05 H new ATOM 0 HD21 LEU A 30 1.556 -4.920 4.153 1.00 42.11 H new ATOM 0 HD22 LEU A 30 2.176 -4.927 2.484 1.00 42.11 H new ATOM 0 HD23 LEU A 30 3.242 -5.392 3.832 1.00 42.11 H new ATOM 475 N GLY A 31 7.727 -3.500 2.585 1.00 73.25 N ATOM 476 CA GLY A 31 8.836 -3.357 1.645 1.00 50.13 C ATOM 477 C GLY A 31 9.195 -4.665 0.944 1.00 32.43 C ATOM 478 O GLY A 31 10.045 -4.690 0.054 1.00 62.42 O ATOM 0 H GLY A 31 8.001 -3.555 3.566 1.00 73.25 H new ATOM 0 HA2 GLY A 31 8.576 -2.609 0.896 1.00 50.13 H new ATOM 0 HA3 GLY A 31 9.711 -2.984 2.178 1.00 50.13 H new ATOM 482 N CYS A 32 8.545 -5.754 1.347 1.00 11.02 N ATOM 483 CA CYS A 32 8.781 -7.075 0.742 1.00 10.02 C ATOM 484 C CYS A 32 7.683 -7.438 -0.274 1.00 74.44 C ATOM 485 O CYS A 32 7.558 -8.596 -0.688 1.00 44.23 O ATOM 486 CB CYS A 32 8.853 -8.147 1.836 1.00 32.43 C ATOM 487 SG CYS A 32 9.338 -9.788 1.244 1.00 45.34 S ATOM 0 H CYS A 32 7.848 -5.754 2.091 1.00 11.02 H new ATOM 0 HA CYS A 32 9.731 -7.032 0.209 1.00 10.02 H new ATOM 0 HB2 CYS A 32 9.563 -7.824 2.598 1.00 32.43 H new ATOM 0 HB3 CYS A 32 7.879 -8.222 2.319 1.00 32.43 H new ATOM 0 HG CYS A 32 8.360 -10.311 0.566 1.00 45.34 H new ATOM 493 N ILE A 33 6.894 -6.443 -0.689 1.00 0.32 N ATOM 494 CA ILE A 33 5.809 -6.662 -1.657 1.00 64.43 C ATOM 495 C ILE A 33 6.313 -7.286 -2.968 1.00 25.35 C ATOM 496 O ILE A 33 5.621 -8.102 -3.584 1.00 71.44 O ATOM 497 CB ILE A 33 5.050 -5.350 -1.982 1.00 1.23 C ATOM 498 CG1 ILE A 33 6.033 -4.239 -2.392 1.00 35.51 C ATOM 499 CG2 ILE A 33 4.192 -4.920 -0.794 1.00 50.04 C ATOM 500 CD1 ILE A 33 5.362 -2.937 -2.781 1.00 13.24 C ATOM 0 H ILE A 33 6.984 -5.478 -0.372 1.00 0.32 H new ATOM 0 HA ILE A 33 5.125 -7.362 -1.177 1.00 64.43 H new ATOM 0 HB ILE A 33 4.386 -5.534 -2.827 1.00 1.23 H new ATOM 0 HG12 ILE A 33 6.718 -4.050 -1.565 1.00 35.51 H new ATOM 0 HG13 ILE A 33 6.634 -4.591 -3.230 1.00 35.51 H new ATOM 0 HG21 ILE A 33 3.666 -3.997 -1.040 1.00 50.04 H new ATOM 0 HG22 ILE A 33 3.467 -5.701 -0.567 1.00 50.04 H new ATOM 0 HG23 ILE A 33 4.830 -4.754 0.074 1.00 50.04 H new ATOM 0 HD11 ILE A 33 6.121 -2.205 -3.057 1.00 13.24 H new ATOM 0 HD12 ILE A 33 4.698 -3.109 -3.629 1.00 13.24 H new ATOM 0 HD13 ILE A 33 4.783 -2.560 -1.938 1.00 13.24 H new ATOM 512 N GLY A 34 7.516 -6.902 -3.388 1.00 74.40 N ATOM 513 CA GLY A 34 8.105 -7.463 -4.601 1.00 34.32 C ATOM 514 C GLY A 34 8.444 -8.949 -4.474 1.00 21.23 C ATOM 515 O GLY A 34 8.343 -9.702 -5.444 1.00 74.24 O ATOM 0 H GLY A 34 8.097 -6.212 -2.912 1.00 74.40 H new ATOM 0 HA2 GLY A 34 7.412 -7.325 -5.431 1.00 34.32 H new ATOM 0 HA3 GLY A 34 9.011 -6.910 -4.847 1.00 34.32 H new ATOM 519 N CYS A 35 8.841 -9.373 -3.277 1.00 52.50 N ATOM 520 CA CYS A 35 9.195 -10.778 -3.027 1.00 23.43 C ATOM 521 C CYS A 35 7.950 -11.667 -2.881 1.00 23.14 C ATOM 522 O CYS A 35 7.963 -12.838 -3.262 1.00 11.42 O ATOM 523 CB CYS A 35 10.062 -10.892 -1.770 1.00 53.44 C ATOM 524 SG CYS A 35 10.599 -12.577 -1.383 1.00 54.31 S ATOM 0 H CYS A 35 8.927 -8.767 -2.461 1.00 52.50 H new ATOM 0 HA CYS A 35 9.757 -11.129 -3.892 1.00 23.43 H new ATOM 0 HB2 CYS A 35 10.943 -10.262 -1.893 1.00 53.44 H new ATOM 0 HB3 CYS A 35 9.504 -10.498 -0.921 1.00 53.44 H new ATOM 0 HG CYS A 35 9.785 -13.429 -1.933 1.00 54.31 H new ATOM 530 N MET A 36 6.872 -11.112 -2.324 1.00 4.32 N ATOM 531 CA MET A 36 5.624 -11.874 -2.137 1.00 30.41 C ATOM 532 C MET A 36 4.666 -11.732 -3.340 1.00 52.12 C ATOM 533 O MET A 36 3.532 -12.215 -3.301 1.00 32.32 O ATOM 534 CB MET A 36 4.914 -11.431 -0.846 1.00 62.21 C ATOM 535 CG MET A 36 4.530 -9.959 -0.821 1.00 35.21 C ATOM 536 SD MET A 36 3.653 -9.486 0.685 1.00 41.34 S ATOM 537 CE MET A 36 2.159 -10.471 0.539 1.00 72.12 C ATOM 0 H MET A 36 6.832 -10.147 -1.995 1.00 4.32 H new ATOM 0 HA MET A 36 5.900 -12.926 -2.059 1.00 30.41 H new ATOM 0 HB2 MET A 36 4.014 -12.032 -0.714 1.00 62.21 H new ATOM 0 HB3 MET A 36 5.564 -11.640 0.003 1.00 62.21 H new ATOM 0 HG2 MET A 36 5.430 -9.352 -0.917 1.00 35.21 H new ATOM 0 HG3 MET A 36 3.903 -9.738 -1.685 1.00 35.21 H new ATOM 0 HE1 MET A 36 1.380 -10.046 1.172 1.00 72.12 H new ATOM 0 HE2 MET A 36 1.824 -10.472 -0.498 1.00 72.12 H new ATOM 0 HE3 MET A 36 2.365 -11.494 0.855 1.00 72.12 H new ATOM 547 N GLY A 37 5.127 -11.072 -4.404 1.00 30.40 N ATOM 548 CA GLY A 37 4.301 -10.891 -5.601 1.00 55.23 C ATOM 549 C GLY A 37 3.059 -10.036 -5.361 1.00 5.24 C ATOM 550 O GLY A 37 2.062 -10.160 -6.073 1.00 60.15 O ATOM 0 H GLY A 37 6.057 -10.658 -4.463 1.00 30.40 H new ATOM 0 HA2 GLY A 37 4.904 -10.430 -6.383 1.00 55.23 H new ATOM 0 HA3 GLY A 37 3.993 -11.869 -5.971 1.00 55.23 H new ATOM 554 N ALA A 38 3.127 -9.144 -4.376 1.00 14.14 N ATOM 555 CA ALA A 38 1.969 -8.332 -3.981 1.00 61.51 C ATOM 556 C ALA A 38 1.680 -7.182 -4.964 1.00 54.40 C ATOM 557 O ALA A 38 0.759 -6.398 -4.751 1.00 4.43 O ATOM 558 CB ALA A 38 2.172 -7.786 -2.574 1.00 54.22 C ATOM 0 H ALA A 38 3.971 -8.962 -3.833 1.00 14.14 H new ATOM 0 HA ALA A 38 1.098 -8.987 -4.001 1.00 61.51 H new ATOM 0 HB1 ALA A 38 1.309 -7.185 -2.289 1.00 54.22 H new ATOM 0 HB2 ALA A 38 2.284 -8.615 -1.875 1.00 54.22 H new ATOM 0 HB3 ALA A 38 3.069 -7.167 -2.550 1.00 54.22 H new ATOM 564 N GLN A 39 2.453 -7.083 -6.042 1.00 61.20 N ATOM 565 CA GLN A 39 2.233 -6.037 -7.051 1.00 11.11 C ATOM 566 C GLN A 39 0.799 -6.092 -7.611 1.00 11.22 C ATOM 567 O GLN A 39 0.120 -5.071 -7.715 1.00 2.40 O ATOM 568 CB GLN A 39 3.253 -6.173 -8.188 1.00 43.04 C ATOM 569 CG GLN A 39 4.703 -5.986 -7.748 1.00 4.41 C ATOM 570 CD GLN A 39 4.980 -4.596 -7.192 1.00 32.21 C ATOM 571 OE1 GLN A 39 4.807 -4.424 -5.897 1.00 31.13 O flip ATOM 572 NE2 GLN A 39 5.346 -3.682 -7.923 1.00 4.14 N flip ATOM 0 H GLN A 39 3.234 -7.707 -6.244 1.00 61.20 H new ATOM 0 HA GLN A 39 2.367 -5.070 -6.567 1.00 11.11 H new ATOM 0 HB2 GLN A 39 3.146 -7.158 -8.642 1.00 43.04 H new ATOM 0 HB3 GLN A 39 3.021 -5.439 -8.960 1.00 43.04 H new ATOM 0 HG2 GLN A 39 4.946 -6.730 -6.989 1.00 4.41 H new ATOM 0 HG3 GLN A 39 5.361 -6.170 -8.597 1.00 4.41 H new ATOM 0 HE21 GLN A 39 5.471 -3.847 -8.922 1.00 4.14 H new ATOM 0 HE22 GLN A 39 5.526 -2.757 -7.532 1.00 4.14 H new ATOM 581 N ASN A 40 0.341 -7.299 -7.937 1.00 1.53 N ATOM 582 CA ASN A 40 -1.010 -7.507 -8.486 1.00 3.41 C ATOM 583 C ASN A 40 -2.029 -7.798 -7.368 1.00 2.31 C ATOM 584 O ASN A 40 -3.123 -8.300 -7.622 1.00 73.31 O ATOM 585 CB ASN A 40 -0.983 -8.672 -9.481 1.00 51.13 C ATOM 586 CG ASN A 40 0.058 -8.482 -10.568 1.00 63.12 C ATOM 587 OD1 ASN A 40 0.332 -7.369 -11.000 1.00 63.45 O ATOM 588 ND2 ASN A 40 0.666 -9.567 -11.000 1.00 2.43 N ATOM 0 H ASN A 40 0.884 -8.156 -7.832 1.00 1.53 H new ATOM 0 HA ASN A 40 -1.319 -6.593 -8.994 1.00 3.41 H new ATOM 0 HB2 ASN A 40 -0.779 -9.599 -8.945 1.00 51.13 H new ATOM 0 HB3 ASN A 40 -1.967 -8.778 -9.939 1.00 51.13 H new ATOM 0 HD21 ASN A 40 1.389 -9.496 -11.716 1.00 2.43 H new ATOM 0 HD22 ASN A 40 0.414 -10.479 -10.619 1.00 2.43 H new ATOM 595 N GLU A 41 -1.664 -7.457 -6.137 1.00 23.24 N ATOM 596 CA GLU A 41 -2.481 -7.760 -4.957 1.00 3.20 C ATOM 597 C GLU A 41 -3.014 -6.473 -4.306 1.00 33.41 C ATOM 598 O GLU A 41 -2.334 -5.446 -4.293 1.00 72.34 O ATOM 599 CB GLU A 41 -1.628 -8.561 -3.964 1.00 13.44 C ATOM 600 CG GLU A 41 -2.358 -8.997 -2.701 1.00 1.11 C ATOM 601 CD GLU A 41 -1.526 -9.958 -1.865 1.00 74.41 C ATOM 602 OE1 GLU A 41 -1.538 -11.173 -2.164 1.00 74.52 O ATOM 603 OE2 GLU A 41 -0.855 -9.512 -0.916 1.00 72.55 O ATOM 0 H GLU A 41 -0.797 -6.964 -5.924 1.00 23.24 H new ATOM 0 HA GLU A 41 -3.347 -8.350 -5.258 1.00 3.20 H new ATOM 0 HB2 GLU A 41 -1.244 -9.447 -4.469 1.00 13.44 H new ATOM 0 HB3 GLU A 41 -0.766 -7.958 -3.679 1.00 13.44 H new ATOM 0 HG2 GLU A 41 -2.606 -8.119 -2.104 1.00 1.11 H new ATOM 0 HG3 GLU A 41 -3.299 -9.474 -2.973 1.00 1.11 H new ATOM 610 N SER A 42 -4.239 -6.527 -3.782 1.00 44.44 N ATOM 611 CA SER A 42 -4.869 -5.352 -3.158 1.00 74.03 C ATOM 612 C SER A 42 -4.189 -4.978 -1.834 1.00 21.31 C ATOM 613 O SER A 42 -3.693 -5.847 -1.108 1.00 71.44 O ATOM 614 CB SER A 42 -6.366 -5.603 -2.914 1.00 4.32 C ATOM 615 OG SER A 42 -7.065 -5.802 -4.134 1.00 31.10 O ATOM 0 H SER A 42 -4.817 -7.367 -3.775 1.00 44.44 H new ATOM 0 HA SER A 42 -4.750 -4.519 -3.851 1.00 74.03 H new ATOM 0 HB2 SER A 42 -6.490 -6.477 -2.275 1.00 4.32 H new ATOM 0 HB3 SER A 42 -6.796 -4.755 -2.381 1.00 4.32 H new ATOM 0 HG SER A 42 -7.473 -4.958 -4.419 1.00 31.10 H new ATOM 621 N LEU A 43 -4.210 -3.684 -1.509 1.00 51.03 N ATOM 622 CA LEU A 43 -3.535 -3.158 -0.310 1.00 44.11 C ATOM 623 C LEU A 43 -3.937 -3.900 0.979 1.00 44.44 C ATOM 624 O LEU A 43 -3.082 -4.225 1.804 1.00 3.21 O ATOM 625 CB LEU A 43 -3.819 -1.656 -0.155 1.00 3.00 C ATOM 626 CG LEU A 43 -3.255 -0.761 -1.273 1.00 73.02 C ATOM 627 CD1 LEU A 43 -3.638 0.699 -1.047 1.00 1.13 C ATOM 628 CD2 LEU A 43 -1.738 -0.905 -1.364 1.00 62.43 C ATOM 0 H LEU A 43 -4.690 -2.973 -2.061 1.00 51.03 H new ATOM 0 HA LEU A 43 -2.467 -3.322 -0.456 1.00 44.11 H new ATOM 0 HB2 LEU A 43 -4.898 -1.510 -0.105 1.00 3.00 H new ATOM 0 HB3 LEU A 43 -3.408 -1.322 0.798 1.00 3.00 H new ATOM 0 HG LEU A 43 -3.691 -1.086 -2.217 1.00 73.02 H new ATOM 0 HD11 LEU A 43 -3.228 1.311 -1.850 1.00 1.13 H new ATOM 0 HD12 LEU A 43 -4.724 0.793 -1.037 1.00 1.13 H new ATOM 0 HD13 LEU A 43 -3.236 1.037 -0.092 1.00 1.13 H new ATOM 0 HD21 LEU A 43 -1.359 -0.264 -2.160 1.00 62.43 H new ATOM 0 HD22 LEU A 43 -1.287 -0.611 -0.416 1.00 62.43 H new ATOM 0 HD23 LEU A 43 -1.483 -1.942 -1.581 1.00 62.43 H new ATOM 640 N GLU A 44 -5.232 -4.171 1.149 1.00 21.22 N ATOM 641 CA GLU A 44 -5.717 -4.848 2.362 1.00 62.02 C ATOM 642 C GLU A 44 -5.152 -6.274 2.481 1.00 34.14 C ATOM 643 O GLU A 44 -4.636 -6.663 3.531 1.00 70.10 O ATOM 644 CB GLU A 44 -7.251 -4.891 2.389 1.00 73.20 C ATOM 645 CG GLU A 44 -7.816 -5.469 3.682 1.00 42.02 C ATOM 646 CD GLU A 44 -9.335 -5.525 3.698 1.00 75.41 C ATOM 647 OE1 GLU A 44 -9.903 -6.508 3.174 1.00 71.55 O ATOM 648 OE2 GLU A 44 -9.965 -4.597 4.246 1.00 30.41 O ATOM 0 H GLU A 44 -5.960 -3.937 0.473 1.00 21.22 H new ATOM 0 HA GLU A 44 -5.363 -4.269 3.215 1.00 62.02 H new ATOM 0 HB2 GLU A 44 -7.638 -3.882 2.251 1.00 73.20 H new ATOM 0 HB3 GLU A 44 -7.606 -5.486 1.548 1.00 73.20 H new ATOM 0 HG2 GLU A 44 -7.420 -6.474 3.827 1.00 42.02 H new ATOM 0 HG3 GLU A 44 -7.472 -4.867 4.523 1.00 42.02 H new ATOM 655 N GLN A 45 -5.245 -7.044 1.397 1.00 1.22 N ATOM 656 CA GLN A 45 -4.760 -8.432 1.388 1.00 62.50 C ATOM 657 C GLN A 45 -3.269 -8.517 1.760 1.00 60.35 C ATOM 658 O GLN A 45 -2.851 -9.418 2.498 1.00 14.44 O ATOM 659 CB GLN A 45 -5.020 -9.077 0.018 1.00 34.41 C ATOM 660 CG GLN A 45 -6.505 -9.256 -0.295 1.00 45.45 C ATOM 661 CD GLN A 45 -6.764 -9.856 -1.667 1.00 32.01 C ATOM 662 OE1 GLN A 45 -6.968 -9.012 -2.657 1.00 21.33 O flip ATOM 663 NE2 GLN A 45 -6.811 -11.072 -1.833 1.00 63.14 N flip ATOM 0 H GLN A 45 -5.650 -6.735 0.513 1.00 1.22 H new ATOM 0 HA GLN A 45 -5.314 -8.985 2.147 1.00 62.50 H new ATOM 0 HB2 GLN A 45 -4.564 -8.462 -0.758 1.00 34.41 H new ATOM 0 HB3 GLN A 45 -4.529 -10.049 -0.017 1.00 34.41 H new ATOM 0 HG2 GLN A 45 -6.954 -9.896 0.464 1.00 45.45 H new ATOM 0 HG3 GLN A 45 -7.002 -8.288 -0.230 1.00 45.45 H new ATOM 0 HE21 GLN A 45 -6.649 -11.701 -1.046 1.00 63.14 H new ATOM 0 HE22 GLN A 45 -7.012 -11.453 -2.757 1.00 63.14 H new ATOM 672 N GLY A 46 -2.475 -7.573 1.258 1.00 34.25 N ATOM 673 CA GLY A 46 -1.066 -7.490 1.636 1.00 60.01 C ATOM 674 C GLY A 46 -0.869 -7.019 3.075 1.00 53.15 C ATOM 675 O GLY A 46 -0.011 -7.537 3.799 1.00 71.15 O ATOM 0 H GLY A 46 -2.780 -6.861 0.594 1.00 34.25 H new ATOM 0 HA2 GLY A 46 -0.602 -8.469 1.512 1.00 60.01 H new ATOM 0 HA3 GLY A 46 -0.552 -6.806 0.961 1.00 60.01 H new ATOM 679 N ALA A 47 -1.672 -6.041 3.495 1.00 60.52 N ATOM 680 CA ALA A 47 -1.618 -5.517 4.863 1.00 42.34 C ATOM 681 C ALA A 47 -1.819 -6.626 5.906 1.00 64.42 C ATOM 682 O ALA A 47 -0.984 -6.822 6.791 1.00 21.52 O ATOM 683 CB ALA A 47 -2.663 -4.423 5.049 1.00 41.42 C ATOM 0 H ALA A 47 -2.372 -5.592 2.904 1.00 60.52 H new ATOM 0 HA ALA A 47 -0.625 -5.096 5.017 1.00 42.34 H new ATOM 0 HB1 ALA A 47 -2.613 -4.042 6.069 1.00 41.42 H new ATOM 0 HB2 ALA A 47 -2.469 -3.611 4.348 1.00 41.42 H new ATOM 0 HB3 ALA A 47 -3.656 -4.833 4.863 1.00 41.42 H new ATOM 689 N ASN A 48 -2.924 -7.362 5.792 1.00 14.34 N ATOM 690 CA ASN A 48 -3.220 -8.454 6.728 1.00 64.51 C ATOM 691 C ASN A 48 -2.153 -9.563 6.668 1.00 42.45 C ATOM 692 O ASN A 48 -1.857 -10.207 7.676 1.00 40.11 O ATOM 693 CB ASN A 48 -4.616 -9.032 6.463 1.00 32.41 C ATOM 694 CG ASN A 48 -5.709 -8.000 6.676 1.00 14.43 C ATOM 695 OD1 ASN A 48 -6.150 -7.768 7.795 1.00 42.51 O ATOM 696 ND2 ASN A 48 -6.168 -7.381 5.613 1.00 62.14 N ATOM 0 H ASN A 48 -3.628 -7.226 5.066 1.00 14.34 H new ATOM 0 HA ASN A 48 -3.201 -8.035 7.734 1.00 64.51 H new ATOM 0 HB2 ASN A 48 -4.665 -9.406 5.440 1.00 32.41 H new ATOM 0 HB3 ASN A 48 -4.787 -9.883 7.122 1.00 32.41 H new ATOM 0 HD21 ASN A 48 -6.910 -6.688 5.707 1.00 62.14 H new ATOM 0 HD22 ASN A 48 -5.783 -7.594 4.693 1.00 62.14 H new ATOM 703 N ALA A 49 -1.561 -9.770 5.490 1.00 32.05 N ATOM 704 CA ALA A 49 -0.464 -10.737 5.337 1.00 1.11 C ATOM 705 C ALA A 49 0.750 -10.342 6.194 1.00 1.32 C ATOM 706 O ALA A 49 1.544 -11.190 6.602 1.00 2.34 O ATOM 707 CB ALA A 49 -0.059 -10.858 3.873 1.00 43.02 C ATOM 0 H ALA A 49 -1.819 -9.285 4.630 1.00 32.05 H new ATOM 0 HA ALA A 49 -0.823 -11.706 5.684 1.00 1.11 H new ATOM 0 HB1 ALA A 49 0.754 -11.578 3.779 1.00 43.02 H new ATOM 0 HB2 ALA A 49 -0.913 -11.196 3.286 1.00 43.02 H new ATOM 0 HB3 ALA A 49 0.272 -9.887 3.506 1.00 43.02 H new ATOM 713 N HIS A 50 0.891 -9.042 6.450 1.00 45.44 N ATOM 714 CA HIS A 50 1.962 -8.525 7.313 1.00 43.52 C ATOM 715 C HIS A 50 1.415 -8.088 8.686 1.00 43.43 C ATOM 716 O HIS A 50 2.086 -7.378 9.433 1.00 10.32 O ATOM 717 CB HIS A 50 2.678 -7.357 6.616 1.00 64.11 C ATOM 718 CG HIS A 50 3.416 -7.767 5.373 1.00 3.43 C ATOM 719 ND1 HIS A 50 4.768 -7.571 5.202 1.00 14.34 N ATOM 720 CD2 HIS A 50 2.986 -8.372 4.238 1.00 55.44 C ATOM 721 CE1 HIS A 50 5.137 -8.036 4.028 1.00 33.11 C ATOM 722 NE2 HIS A 50 4.077 -8.530 3.420 1.00 32.23 N ATOM 0 H HIS A 50 0.276 -8.322 6.072 1.00 45.44 H new ATOM 0 HA HIS A 50 2.679 -9.327 7.487 1.00 43.52 H new ATOM 0 HB2 HIS A 50 1.945 -6.592 6.359 1.00 64.11 H new ATOM 0 HB3 HIS A 50 3.381 -6.903 7.314 1.00 64.11 H new ATOM 0 HD1 HIS A 50 5.389 -7.132 5.882 1.00 14.34 H new ATOM 0 HD2 HIS A 50 1.973 -8.674 4.018 1.00 55.44 H new ATOM 0 HE1 HIS A 50 6.140 -8.016 3.629 1.00 33.11 H new ATOM 0 HE2 HIS A 50 4.069 -8.959 2.495 1.00 32.23 H new ATOM 731 N GLY A 51 0.198 -8.535 9.012 1.00 14.23 N ATOM 732 CA GLY A 51 -0.417 -8.227 10.307 1.00 21.42 C ATOM 733 C GLY A 51 -0.611 -6.731 10.558 1.00 33.34 C ATOM 734 O GLY A 51 -0.422 -6.251 11.678 1.00 3.53 O ATOM 0 H GLY A 51 -0.380 -9.110 8.399 1.00 14.23 H new ATOM 0 HA2 GLY A 51 -1.385 -8.724 10.366 1.00 21.42 H new ATOM 0 HA3 GLY A 51 0.204 -8.642 11.101 1.00 21.42 H new ATOM 738 N LEU A 52 -1.007 -5.998 9.523 1.00 21.35 N ATOM 739 CA LEU A 52 -1.150 -4.537 9.607 1.00 72.04 C ATOM 740 C LEU A 52 -2.619 -4.093 9.642 1.00 72.44 C ATOM 741 O LEU A 52 -3.534 -4.878 9.384 1.00 45.02 O ATOM 742 CB LEU A 52 -0.462 -3.889 8.404 1.00 54.15 C ATOM 743 CG LEU A 52 1.016 -4.248 8.219 1.00 40.03 C ATOM 744 CD1 LEU A 52 1.526 -3.701 6.895 1.00 61.45 C ATOM 745 CD2 LEU A 52 1.852 -3.724 9.385 1.00 3.31 C ATOM 0 H LEU A 52 -1.237 -6.388 8.609 1.00 21.35 H new ATOM 0 HA LEU A 52 -0.684 -4.218 10.539 1.00 72.04 H new ATOM 0 HB2 LEU A 52 -1.003 -4.173 7.501 1.00 54.15 H new ATOM 0 HB3 LEU A 52 -0.546 -2.806 8.499 1.00 54.15 H new ATOM 0 HG LEU A 52 1.111 -5.334 8.203 1.00 40.03 H new ATOM 0 HD11 LEU A 52 2.577 -3.962 6.774 1.00 61.45 H new ATOM 0 HD12 LEU A 52 0.949 -4.132 6.077 1.00 61.45 H new ATOM 0 HD13 LEU A 52 1.418 -2.616 6.884 1.00 61.45 H new ATOM 0 HD21 LEU A 52 2.898 -3.991 9.232 1.00 3.31 H new ATOM 0 HD22 LEU A 52 1.759 -2.639 9.441 1.00 3.31 H new ATOM 0 HD23 LEU A 52 1.497 -4.167 10.315 1.00 3.31 H new ATOM 757 N ASN A 53 -2.824 -2.817 9.957 1.00 54.14 N ATOM 758 CA ASN A 53 -4.151 -2.196 9.930 1.00 1.52 C ATOM 759 C ASN A 53 -4.318 -1.341 8.660 1.00 5.12 C ATOM 760 O ASN A 53 -3.796 -0.225 8.574 1.00 61.14 O ATOM 761 CB ASN A 53 -4.344 -1.341 11.191 1.00 61.13 C ATOM 762 CG ASN A 53 -5.627 -0.524 11.182 1.00 32.32 C ATOM 763 OD1 ASN A 53 -6.614 -0.885 10.546 1.00 3.45 O ATOM 764 ND2 ASN A 53 -5.628 0.579 11.902 1.00 53.12 N ATOM 0 H ASN A 53 -2.077 -2.182 10.238 1.00 54.14 H new ATOM 0 HA ASN A 53 -4.912 -2.976 9.913 1.00 1.52 H new ATOM 0 HB2 ASN A 53 -4.344 -1.992 12.065 1.00 61.13 H new ATOM 0 HB3 ASN A 53 -3.494 -0.666 11.296 1.00 61.13 H new ATOM 0 HD21 ASN A 53 -6.465 1.161 11.943 1.00 53.12 H new ATOM 0 HD22 ASN A 53 -4.792 0.851 12.419 1.00 53.12 H new ATOM 771 N VAL A 54 -5.040 -1.877 7.676 1.00 45.21 N ATOM 772 CA VAL A 54 -5.213 -1.212 6.378 1.00 2.15 C ATOM 773 C VAL A 54 -5.802 0.206 6.514 1.00 10.44 C ATOM 774 O VAL A 54 -5.453 1.106 5.748 1.00 63.43 O ATOM 775 CB VAL A 54 -6.112 -2.055 5.434 1.00 10.21 C ATOM 776 CG1 VAL A 54 -7.513 -2.239 6.021 1.00 61.54 C ATOM 777 CG2 VAL A 54 -6.182 -1.429 4.040 1.00 13.43 C ATOM 0 H VAL A 54 -5.518 -2.775 7.751 1.00 45.21 H new ATOM 0 HA VAL A 54 -4.216 -1.122 5.948 1.00 2.15 H new ATOM 0 HB VAL A 54 -5.659 -3.042 5.339 1.00 10.21 H new ATOM 0 HG11 VAL A 54 -8.119 -2.833 5.337 1.00 61.54 H new ATOM 0 HG12 VAL A 54 -7.441 -2.751 6.981 1.00 61.54 H new ATOM 0 HG13 VAL A 54 -7.978 -1.264 6.164 1.00 61.54 H new ATOM 0 HG21 VAL A 54 -6.818 -2.039 3.399 1.00 13.43 H new ATOM 0 HG22 VAL A 54 -6.598 -0.424 4.113 1.00 13.43 H new ATOM 0 HG23 VAL A 54 -5.180 -1.377 3.614 1.00 13.43 H new ATOM 787 N GLU A 55 -6.679 0.405 7.496 1.00 55.20 N ATOM 788 CA GLU A 55 -7.335 1.703 7.695 1.00 72.34 C ATOM 789 C GLU A 55 -6.316 2.824 7.963 1.00 22.52 C ATOM 790 O GLU A 55 -6.480 3.954 7.492 1.00 1.41 O ATOM 791 CB GLU A 55 -8.345 1.620 8.848 1.00 22.20 C ATOM 792 CG GLU A 55 -9.480 0.624 8.607 1.00 24.44 C ATOM 793 CD GLU A 55 -10.290 0.942 7.357 1.00 10.30 C ATOM 794 OE1 GLU A 55 -11.053 1.933 7.373 1.00 25.43 O ATOM 795 OE2 GLU A 55 -10.165 0.213 6.350 1.00 12.44 O ATOM 0 H GLU A 55 -6.954 -0.312 8.167 1.00 55.20 H new ATOM 0 HA GLU A 55 -7.862 1.948 6.773 1.00 72.34 H new ATOM 0 HB2 GLU A 55 -7.818 1.341 9.760 1.00 22.20 H new ATOM 0 HB3 GLU A 55 -8.772 2.609 9.016 1.00 22.20 H new ATOM 0 HG2 GLU A 55 -9.064 -0.380 8.519 1.00 24.44 H new ATOM 0 HG3 GLU A 55 -10.143 0.619 9.472 1.00 24.44 H new ATOM 802 N ASP A 56 -5.262 2.510 8.714 1.00 72.00 N ATOM 803 CA ASP A 56 -4.207 3.485 9.001 1.00 52.42 C ATOM 804 C ASP A 56 -3.327 3.706 7.759 1.00 41.22 C ATOM 805 O ASP A 56 -2.953 4.836 7.442 1.00 61.41 O ATOM 806 CB ASP A 56 -3.349 3.017 10.183 1.00 24.54 C ATOM 807 CG ASP A 56 -2.471 4.128 10.736 1.00 3.23 C ATOM 808 OD1 ASP A 56 -1.538 4.568 10.038 1.00 74.13 O ATOM 809 OD2 ASP A 56 -2.718 4.584 11.871 1.00 23.42 O ATOM 0 H ASP A 56 -5.114 1.592 9.134 1.00 72.00 H new ATOM 0 HA ASP A 56 -4.678 4.431 9.267 1.00 52.42 H new ATOM 0 HB2 ASP A 56 -3.998 2.643 10.974 1.00 24.54 H new ATOM 0 HB3 ASP A 56 -2.721 2.185 9.866 1.00 24.54 H new ATOM 814 N ILE A 57 -3.011 2.617 7.058 1.00 33.41 N ATOM 815 CA ILE A 57 -2.219 2.695 5.825 1.00 53.41 C ATOM 816 C ILE A 57 -2.873 3.646 4.807 1.00 11.44 C ATOM 817 O ILE A 57 -2.218 4.531 4.257 1.00 15.04 O ATOM 818 CB ILE A 57 -2.034 1.296 5.182 1.00 5.14 C ATOM 819 CG1 ILE A 57 -1.352 0.339 6.173 1.00 32.10 C ATOM 820 CG2 ILE A 57 -1.232 1.391 3.881 1.00 51.25 C ATOM 821 CD1 ILE A 57 -1.146 -1.059 5.627 1.00 14.34 C ATOM 0 H ILE A 57 -3.289 1.671 7.320 1.00 33.41 H new ATOM 0 HA ILE A 57 -1.239 3.086 6.098 1.00 53.41 H new ATOM 0 HB ILE A 57 -3.019 0.899 4.938 1.00 5.14 H new ATOM 0 HG12 ILE A 57 -0.385 0.754 6.458 1.00 32.10 H new ATOM 0 HG13 ILE A 57 -1.954 0.280 7.080 1.00 32.10 H new ATOM 0 HG21 ILE A 57 -1.117 0.396 3.451 1.00 51.25 H new ATOM 0 HG22 ILE A 57 -1.759 2.033 3.175 1.00 51.25 H new ATOM 0 HG23 ILE A 57 -0.248 1.812 4.090 1.00 51.25 H new ATOM 0 HD11 ILE A 57 -0.660 -1.677 6.382 1.00 14.34 H new ATOM 0 HD12 ILE A 57 -2.111 -1.494 5.368 1.00 14.34 H new ATOM 0 HD13 ILE A 57 -0.518 -1.013 4.737 1.00 14.34 H new ATOM 833 N LEU A 58 -4.179 3.470 4.581 1.00 2.13 N ATOM 834 CA LEU A 58 -4.936 4.341 3.672 1.00 34.20 C ATOM 835 C LEU A 58 -4.870 5.808 4.129 1.00 41.32 C ATOM 836 O LEU A 58 -4.775 6.724 3.307 1.00 52.42 O ATOM 837 CB LEU A 58 -6.401 3.881 3.586 1.00 23.32 C ATOM 838 CG LEU A 58 -6.610 2.428 3.126 1.00 34.32 C ATOM 839 CD1 LEU A 58 -8.099 2.106 3.000 1.00 15.11 C ATOM 840 CD2 LEU A 58 -5.876 2.169 1.811 1.00 74.44 C ATOM 0 H LEU A 58 -4.735 2.733 5.014 1.00 2.13 H new ATOM 0 HA LEU A 58 -4.483 4.270 2.683 1.00 34.20 H new ATOM 0 HB2 LEU A 58 -6.861 4.004 4.567 1.00 23.32 H new ATOM 0 HB3 LEU A 58 -6.932 4.541 2.900 1.00 23.32 H new ATOM 0 HG LEU A 58 -6.190 1.765 3.882 1.00 34.32 H new ATOM 0 HD11 LEU A 58 -8.222 1.073 2.673 1.00 15.11 H new ATOM 0 HD12 LEU A 58 -8.583 2.241 3.967 1.00 15.11 H new ATOM 0 HD13 LEU A 58 -8.555 2.774 2.269 1.00 15.11 H new ATOM 0 HD21 LEU A 58 -6.036 1.136 1.502 1.00 74.44 H new ATOM 0 HD22 LEU A 58 -6.258 2.841 1.042 1.00 74.44 H new ATOM 0 HD23 LEU A 58 -4.809 2.345 1.949 1.00 74.44 H new ATOM 852 N ARG A 59 -4.913 6.017 5.444 1.00 71.31 N ATOM 853 CA ARG A 59 -4.781 7.358 6.029 1.00 1.03 C ATOM 854 C ARG A 59 -3.478 8.038 5.576 1.00 70.43 C ATOM 855 O ARG A 59 -3.489 9.170 5.087 1.00 45.52 O ATOM 856 CB ARG A 59 -4.808 7.261 7.564 1.00 2.11 C ATOM 857 CG ARG A 59 -4.583 8.589 8.284 1.00 75.45 C ATOM 858 CD ARG A 59 -4.382 8.394 9.786 1.00 24.02 C ATOM 859 NE ARG A 59 -3.210 7.562 10.087 1.00 15.12 N ATOM 860 CZ ARG A 59 -2.188 7.950 10.808 1.00 0.43 C ATOM 861 NH1 ARG A 59 -2.158 9.133 11.340 1.00 61.34 N ATOM 862 NH2 ARG A 59 -1.199 7.144 11.011 1.00 32.34 N ATOM 0 H ARG A 59 -5.039 5.273 6.131 1.00 71.31 H new ATOM 0 HA ARG A 59 -5.619 7.963 5.683 1.00 1.03 H new ATOM 0 HB2 ARG A 59 -5.770 6.852 7.873 1.00 2.11 H new ATOM 0 HB3 ARG A 59 -4.043 6.554 7.885 1.00 2.11 H new ATOM 0 HG2 ARG A 59 -3.710 9.088 7.862 1.00 75.45 H new ATOM 0 HG3 ARG A 59 -5.437 9.244 8.114 1.00 75.45 H new ATOM 0 HD2 ARG A 59 -4.267 9.367 10.264 1.00 24.02 H new ATOM 0 HD3 ARG A 59 -5.272 7.932 10.213 1.00 24.02 H new ATOM 0 HE ARG A 59 -3.191 6.615 9.708 1.00 15.12 H new ATOM 0 HH11 ARG A 59 -2.938 9.775 11.199 1.00 61.34 H new ATOM 0 HH12 ARG A 59 -1.355 9.421 11.899 1.00 61.34 H new ATOM 0 HH21 ARG A 59 -1.215 6.206 10.610 1.00 32.34 H new ATOM 0 HH22 ARG A 59 -0.403 7.445 11.572 1.00 32.34 H new ATOM 876 N ASP A 60 -2.361 7.333 5.737 1.00 2.00 N ATOM 877 CA ASP A 60 -1.041 7.880 5.408 1.00 31.32 C ATOM 878 C ASP A 60 -0.845 7.997 3.879 1.00 25.44 C ATOM 879 O ASP A 60 -0.178 8.916 3.393 1.00 33.03 O ATOM 880 CB ASP A 60 0.050 6.997 6.031 1.00 14.53 C ATOM 881 CG ASP A 60 1.379 7.720 6.174 1.00 40.30 C ATOM 882 OD1 ASP A 60 2.199 7.674 5.238 1.00 4.34 O ATOM 883 OD2 ASP A 60 1.608 8.347 7.231 1.00 33.31 O ATOM 0 H ASP A 60 -2.341 6.378 6.094 1.00 2.00 H new ATOM 0 HA ASP A 60 -0.968 8.886 5.822 1.00 31.32 H new ATOM 0 HB2 ASP A 60 -0.281 6.656 7.012 1.00 14.53 H new ATOM 0 HB3 ASP A 60 0.189 6.109 5.415 1.00 14.53 H new ATOM 888 N LEU A 61 -1.445 7.070 3.128 1.00 11.41 N ATOM 889 CA LEU A 61 -1.342 7.068 1.659 1.00 41.05 C ATOM 890 C LEU A 61 -2.035 8.283 1.018 1.00 2.51 C ATOM 891 O LEU A 61 -1.431 8.999 0.219 1.00 12.41 O ATOM 892 CB LEU A 61 -1.935 5.775 1.080 1.00 53.42 C ATOM 893 CG LEU A 61 -1.124 4.497 1.345 1.00 32.31 C ATOM 894 CD1 LEU A 61 -1.833 3.275 0.768 1.00 22.54 C ATOM 895 CD2 LEU A 61 0.278 4.624 0.759 1.00 30.13 C ATOM 0 H LEU A 61 -2.008 6.310 3.509 1.00 11.41 H new ATOM 0 HA LEU A 61 -0.280 7.128 1.420 1.00 41.05 H new ATOM 0 HB2 LEU A 61 -2.936 5.640 1.489 1.00 53.42 H new ATOM 0 HB3 LEU A 61 -2.045 5.897 0.003 1.00 53.42 H new ATOM 0 HG LEU A 61 -1.040 4.365 2.424 1.00 32.31 H new ATOM 0 HD11 LEU A 61 -1.240 2.382 0.968 1.00 22.54 H new ATOM 0 HD12 LEU A 61 -2.814 3.171 1.232 1.00 22.54 H new ATOM 0 HD13 LEU A 61 -1.952 3.398 -0.308 1.00 22.54 H new ATOM 0 HD21 LEU A 61 0.839 3.710 0.956 1.00 30.13 H new ATOM 0 HD22 LEU A 61 0.210 4.783 -0.317 1.00 30.13 H new ATOM 0 HD23 LEU A 61 0.789 5.470 1.219 1.00 30.13 H new ATOM 907 N ASN A 62 -3.302 8.522 1.361 1.00 0.11 N ATOM 908 CA ASN A 62 -4.039 9.665 0.799 1.00 21.03 C ATOM 909 C ASN A 62 -3.434 11.000 1.260 1.00 62.25 C ATOM 910 O ASN A 62 -3.566 12.026 0.582 1.00 32.43 O ATOM 911 CB ASN A 62 -5.531 9.593 1.153 1.00 63.10 C ATOM 912 CG ASN A 62 -6.234 8.456 0.429 1.00 51.23 C ATOM 913 OD1 ASN A 62 -6.700 8.611 -0.695 1.00 3.51 O ATOM 914 ND2 ASN A 62 -6.326 7.306 1.065 1.00 22.43 N ATOM 0 H ASN A 62 -3.837 7.951 2.015 1.00 0.11 H new ATOM 0 HA ASN A 62 -3.947 9.611 -0.286 1.00 21.03 H new ATOM 0 HB2 ASN A 62 -5.642 9.461 2.229 1.00 63.10 H new ATOM 0 HB3 ASN A 62 -6.010 10.538 0.896 1.00 63.10 H new ATOM 0 HD21 ASN A 62 -6.794 6.515 0.623 1.00 22.43 H new ATOM 0 HD22 ASN A 62 -5.929 7.207 1.999 1.00 22.43 H new ATOM 921 N ALA A 63 -2.759 10.979 2.410 1.00 23.34 N ATOM 922 CA ALA A 63 -2.040 12.154 2.910 1.00 64.33 C ATOM 923 C ALA A 63 -0.949 12.610 1.924 1.00 54.11 C ATOM 924 O ALA A 63 -0.571 13.778 1.906 1.00 52.13 O ATOM 925 CB ALA A 63 -1.433 11.857 4.277 1.00 21.54 C ATOM 0 H ALA A 63 -2.694 10.160 3.015 1.00 23.34 H new ATOM 0 HA ALA A 63 -2.757 12.969 3.009 1.00 64.33 H new ATOM 0 HB1 ALA A 63 -0.901 12.737 4.638 1.00 21.54 H new ATOM 0 HB2 ALA A 63 -2.226 11.599 4.979 1.00 21.54 H new ATOM 0 HB3 ALA A 63 -0.737 11.022 4.193 1.00 21.54 H new ATOM 931 N LEU A 64 -0.457 11.680 1.101 1.00 13.23 N ATOM 932 CA LEU A 64 0.533 11.999 0.059 1.00 70.22 C ATOM 933 C LEU A 64 -0.050 12.946 -1.005 1.00 2.23 C ATOM 934 O LEU A 64 0.674 13.738 -1.612 1.00 34.24 O ATOM 935 CB LEU A 64 1.017 10.708 -0.620 1.00 3.42 C ATOM 936 CG LEU A 64 1.761 9.720 0.293 1.00 4.40 C ATOM 937 CD1 LEU A 64 1.979 8.388 -0.421 1.00 61.42 C ATOM 938 CD2 LEU A 64 3.096 10.310 0.751 1.00 23.04 C ATOM 0 H LEU A 64 -0.727 10.697 1.133 1.00 13.23 H new ATOM 0 HA LEU A 64 1.371 12.501 0.543 1.00 70.22 H new ATOM 0 HB2 LEU A 64 0.155 10.199 -1.051 1.00 3.42 H new ATOM 0 HB3 LEU A 64 1.674 10.977 -1.447 1.00 3.42 H new ATOM 0 HG LEU A 64 1.146 9.539 1.175 1.00 4.40 H new ATOM 0 HD11 LEU A 64 2.507 7.702 0.242 1.00 61.42 H new ATOM 0 HD12 LEU A 64 1.015 7.959 -0.693 1.00 61.42 H new ATOM 0 HD13 LEU A 64 2.571 8.551 -1.322 1.00 61.42 H new ATOM 0 HD21 LEU A 64 3.607 9.596 1.396 1.00 23.04 H new ATOM 0 HD22 LEU A 64 3.717 10.523 -0.119 1.00 23.04 H new ATOM 0 HD23 LEU A 64 2.916 11.233 1.303 1.00 23.04 H new ATOM 950 N ALA A 65 -1.357 12.839 -1.239 1.00 62.24 N ATOM 951 CA ALA A 65 -2.047 13.687 -2.217 1.00 0.43 C ATOM 952 C ALA A 65 -2.501 15.013 -1.589 1.00 5.33 C ATOM 953 O ALA A 65 -2.278 16.088 -2.148 1.00 73.41 O ATOM 954 CB ALA A 65 -3.242 12.937 -2.799 1.00 1.24 C ATOM 0 H ALA A 65 -1.964 12.171 -0.764 1.00 62.24 H new ATOM 0 HA ALA A 65 -1.346 13.925 -3.017 1.00 0.43 H new ATOM 0 HB1 ALA A 65 -3.751 13.571 -3.525 1.00 1.24 H new ATOM 0 HB2 ALA A 65 -2.896 12.028 -3.291 1.00 1.24 H new ATOM 0 HB3 ALA A 65 -3.933 12.676 -1.998 1.00 1.24 H new