USER MOD reduce.3.24.130724 H: found=0, std=0, add=434, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 435 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 9 TYR OH : rot 30:sc= 1.03 USER MOD Set 1.2: A 36 LYS NZ :NH3+ -169:sc= 0.87 (180deg=-0.655) USER MOD Single : A 8 SER OG : rot 102:sc= -0.111 USER MOD Single : A 10 GLN : amide:sc= -1.6! K(o=-1.6!,f=-0.074) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 38:sc= 0.219 USER MOD Single : A 15 TYR OH : rot -173:sc= 0.0918 USER MOD Single : A 18 GLN : amide:sc= -0.993 K(o=-0.99,f=-5.7!) USER MOD Single : A 19 ASN : amide:sc= -2.26 K(o=-2.3,f=-9.4!) USER MOD Single : A 34 MET CE :methyl -134:sc= -0.0874 (180deg=-0.629) USER MOD Single : A 37 CYS SG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 140:sc= -0.0655 USER MOD Single : A 49 THR OG1 : rot 11:sc= 0.712 USER MOD Single : A 50 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.01) USER MOD Single : A 51 GLN : amide:sc= -1.5 X(o=-1.5,f=-1.4) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 ASN : amide:sc=-0.00704 X(o=-0.007,f=0) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ -137:sc= -1.11 (180deg=-3.38!) USER MOD ----------------------------------------------------------------- ATOM 93 N PHE A 7 -10.063 -7.836 -0.394 1.00 0.00 N ATOM 94 CA PHE A 7 -8.989 -7.964 0.571 1.00 0.00 C ATOM 95 C PHE A 7 -8.534 -6.591 1.029 1.00 0.00 C ATOM 96 O PHE A 7 -8.201 -5.734 0.213 1.00 0.00 O ATOM 97 CB PHE A 7 -7.806 -8.734 -0.022 1.00 0.00 C ATOM 98 CG PHE A 7 -7.399 -9.918 0.811 1.00 0.00 C ATOM 99 CD1 PHE A 7 -6.768 -9.742 2.031 1.00 0.00 C ATOM 100 CD2 PHE A 7 -7.661 -11.208 0.378 1.00 0.00 C ATOM 101 CE1 PHE A 7 -6.401 -10.830 2.802 1.00 0.00 C ATOM 102 CE2 PHE A 7 -7.297 -12.300 1.145 1.00 0.00 C ATOM 103 CZ PHE A 7 -6.666 -12.110 2.358 1.00 0.00 C ATOM 0 HA PHE A 7 -9.367 -8.523 1.427 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.067 -9.074 -1.024 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.956 -8.060 -0.125 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.560 -8.743 2.385 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.155 -11.363 -0.570 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.908 -10.678 3.751 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.506 -13.300 0.795 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.380 -12.961 2.958 1.00 0.00 H new ATOM 113 N SER A 8 -8.527 -6.383 2.329 1.00 0.00 N ATOM 114 CA SER A 8 -8.124 -5.109 2.883 1.00 0.00 C ATOM 115 C SER A 8 -6.942 -5.300 3.821 1.00 0.00 C ATOM 116 O SER A 8 -6.899 -6.265 4.591 1.00 0.00 O ATOM 117 CB SER A 8 -9.300 -4.471 3.625 1.00 0.00 C ATOM 118 OG SER A 8 -9.011 -3.150 4.010 1.00 0.00 O ATOM 0 H SER A 8 -8.796 -7.081 3.022 1.00 0.00 H new ATOM 0 HA SER A 8 -7.820 -4.445 2.074 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.183 -4.480 2.986 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.540 -5.064 4.508 1.00 0.00 H new ATOM 0 HG SER A 8 -9.442 -2.526 3.389 1.00 0.00 H new ATOM 124 N TYR A 9 -5.971 -4.404 3.740 1.00 0.00 N ATOM 125 CA TYR A 9 -4.817 -4.456 4.624 1.00 0.00 C ATOM 126 C TYR A 9 -4.705 -3.180 5.429 1.00 0.00 C ATOM 127 O TYR A 9 -5.175 -2.125 5.012 1.00 0.00 O ATOM 128 CB TYR A 9 -3.510 -4.649 3.850 1.00 0.00 C ATOM 129 CG TYR A 9 -3.440 -5.910 3.026 1.00 0.00 C ATOM 130 CD1 TYR A 9 -3.964 -7.105 3.490 1.00 0.00 C ATOM 131 CD2 TYR A 9 -2.853 -5.896 1.772 1.00 0.00 C ATOM 132 CE1 TYR A 9 -3.900 -8.252 2.729 1.00 0.00 C ATOM 133 CE2 TYR A 9 -2.788 -7.038 1.002 1.00 0.00 C ATOM 134 CZ TYR A 9 -3.314 -8.213 1.486 1.00 0.00 C ATOM 135 OH TYR A 9 -3.252 -9.357 0.730 1.00 0.00 O ATOM 0 H TYR A 9 -5.959 -3.633 3.072 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.969 -5.311 5.283 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.365 -3.793 3.191 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.682 -4.649 4.559 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.430 -7.138 4.464 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.439 -4.974 1.390 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -4.308 -9.177 3.107 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.327 -7.010 0.026 1.00 0.00 H new ATOM 0 HH TYR A 9 -4.017 -9.932 0.943 1.00 0.00 H new ATOM 145 N GLN A 10 -4.064 -3.281 6.572 1.00 0.00 N ATOM 146 CA GLN A 10 -3.759 -2.116 7.374 1.00 0.00 C ATOM 147 C GLN A 10 -2.275 -1.823 7.288 1.00 0.00 C ATOM 148 O GLN A 10 -1.457 -2.730 7.305 1.00 0.00 O ATOM 149 CB GLN A 10 -4.172 -2.336 8.826 1.00 0.00 C ATOM 150 CG GLN A 10 -3.634 -1.277 9.769 1.00 0.00 C ATOM 151 CD GLN A 10 -4.272 -1.329 11.143 1.00 0.00 C ATOM 152 OE1 GLN A 10 -3.634 -1.009 12.145 1.00 0.00 O ATOM 153 NE2 GLN A 10 -5.537 -1.722 11.196 1.00 0.00 N ATOM 0 H GLN A 10 -3.742 -4.163 6.969 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.320 -1.264 6.990 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.260 -2.350 8.889 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.821 -3.315 9.152 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -2.556 -1.402 9.870 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.801 -0.292 9.334 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.028 -1.978 10.339 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.020 -1.768 12.093 1.00 0.00 H new ATOM 162 N ALA A 11 -1.936 -0.562 7.176 1.00 0.00 N ATOM 163 CA ALA A 11 -0.554 -0.157 7.030 1.00 0.00 C ATOM 164 C ALA A 11 0.199 -0.249 8.351 1.00 0.00 C ATOM 165 O ALA A 11 -0.267 0.230 9.388 1.00 0.00 O ATOM 166 CB ALA A 11 -0.488 1.250 6.488 1.00 0.00 C ATOM 0 H ALA A 11 -2.603 0.210 7.183 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.074 -0.839 6.328 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.554 1.550 6.380 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.979 1.289 5.516 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.991 1.929 7.176 1.00 0.00 H new ATOM 172 N LEU A 12 1.361 -0.876 8.290 1.00 0.00 N ATOM 173 CA LEU A 12 2.250 -1.017 9.435 1.00 0.00 C ATOM 174 C LEU A 12 3.126 0.217 9.598 1.00 0.00 C ATOM 175 O LEU A 12 3.556 0.545 10.703 1.00 0.00 O ATOM 176 CB LEU A 12 3.152 -2.233 9.240 1.00 0.00 C ATOM 177 CG LEU A 12 2.459 -3.585 9.307 1.00 0.00 C ATOM 178 CD1 LEU A 12 2.854 -4.441 8.119 1.00 0.00 C ATOM 179 CD2 LEU A 12 2.799 -4.282 10.613 1.00 0.00 C ATOM 0 H LEU A 12 1.719 -1.306 7.437 1.00 0.00 H new ATOM 0 HA LEU A 12 1.635 -1.140 10.327 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.645 -2.145 8.272 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.934 -2.208 9.999 1.00 0.00 H new ATOM 0 HG LEU A 12 1.381 -3.431 9.270 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.350 -5.405 8.182 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.564 -3.939 7.196 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.933 -4.595 8.124 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.298 -5.249 10.651 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.877 -4.429 10.677 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.467 -3.668 11.450 1.00 0.00 H new ATOM 191 N TYR A 13 3.398 0.884 8.482 1.00 0.00 N ATOM 192 CA TYR A 13 4.326 2.007 8.461 1.00 0.00 C ATOM 193 C TYR A 13 3.774 3.140 7.619 1.00 0.00 C ATOM 194 O TYR A 13 2.765 2.982 6.927 1.00 0.00 O ATOM 195 CB TYR A 13 5.674 1.595 7.851 1.00 0.00 C ATOM 196 CG TYR A 13 6.338 0.389 8.474 1.00 0.00 C ATOM 197 CD1 TYR A 13 6.039 -0.893 8.035 1.00 0.00 C ATOM 198 CD2 TYR A 13 7.292 0.535 9.472 1.00 0.00 C ATOM 199 CE1 TYR A 13 6.670 -1.996 8.570 1.00 0.00 C ATOM 200 CE2 TYR A 13 7.923 -0.564 10.018 1.00 0.00 C ATOM 201 CZ TYR A 13 7.609 -1.827 9.563 1.00 0.00 C ATOM 202 OH TYR A 13 8.254 -2.923 10.086 1.00 0.00 O ATOM 0 H TYR A 13 2.986 0.664 7.575 1.00 0.00 H new ATOM 0 HA TYR A 13 4.462 2.328 9.494 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.525 1.396 6.790 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.358 2.441 7.924 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.299 -1.029 7.260 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.544 1.524 9.826 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.429 -2.986 8.213 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.659 -0.435 10.798 1.00 0.00 H new ATOM 0 HH TYR A 13 8.886 -2.632 10.776 1.00 0.00 H new ATOM 212 N SER A 14 4.451 4.277 7.678 1.00 0.00 N ATOM 213 CA SER A 14 4.175 5.382 6.785 1.00 0.00 C ATOM 214 C SER A 14 5.203 5.378 5.657 1.00 0.00 C ATOM 215 O SER A 14 6.401 5.514 5.903 1.00 0.00 O ATOM 216 CB SER A 14 4.223 6.702 7.549 1.00 0.00 C ATOM 217 OG SER A 14 5.397 6.783 8.338 1.00 0.00 O ATOM 0 H SER A 14 5.203 4.455 8.344 1.00 0.00 H new ATOM 0 HA SER A 14 3.176 5.272 6.363 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.193 7.535 6.847 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.344 6.791 8.187 1.00 0.00 H new ATOM 0 HG SER A 14 6.148 6.387 7.849 1.00 0.00 H new ATOM 223 N TYR A 15 4.736 5.199 4.436 1.00 0.00 N ATOM 224 CA TYR A 15 5.625 5.084 3.287 1.00 0.00 C ATOM 225 C TYR A 15 5.434 6.248 2.332 1.00 0.00 C ATOM 226 O TYR A 15 4.313 6.690 2.080 1.00 0.00 O ATOM 227 CB TYR A 15 5.391 3.750 2.566 1.00 0.00 C ATOM 228 CG TYR A 15 6.090 3.612 1.231 1.00 0.00 C ATOM 229 CD1 TYR A 15 7.434 3.265 1.145 1.00 0.00 C ATOM 230 CD2 TYR A 15 5.389 3.807 0.052 1.00 0.00 C ATOM 231 CE1 TYR A 15 8.054 3.125 -0.085 1.00 0.00 C ATOM 232 CE2 TYR A 15 5.997 3.662 -1.175 1.00 0.00 C ATOM 233 CZ TYR A 15 7.328 3.321 -1.242 1.00 0.00 C ATOM 234 OH TYR A 15 7.931 3.173 -2.470 1.00 0.00 O ATOM 0 H TYR A 15 3.744 5.129 4.210 1.00 0.00 H new ATOM 0 HA TYR A 15 6.654 5.111 3.647 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.721 2.940 3.217 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.320 3.620 2.413 1.00 0.00 H new ATOM 0 HD1 TYR A 15 8.001 3.103 2.049 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.345 4.078 0.096 1.00 0.00 H new ATOM 0 HE1 TYR A 15 9.101 2.864 -0.139 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.431 3.815 -2.082 1.00 0.00 H new ATOM 0 HH TYR A 15 7.312 3.457 -3.175 1.00 0.00 H new ATOM 244 N ILE A 16 6.545 6.726 1.806 1.00 0.00 N ATOM 245 CA ILE A 16 6.546 7.825 0.863 1.00 0.00 C ATOM 246 C ILE A 16 6.736 7.280 -0.546 1.00 0.00 C ATOM 247 O ILE A 16 7.830 6.845 -0.910 1.00 0.00 O ATOM 248 CB ILE A 16 7.660 8.844 1.189 1.00 0.00 C ATOM 249 CG1 ILE A 16 7.441 9.453 2.579 1.00 0.00 C ATOM 250 CG2 ILE A 16 7.725 9.938 0.128 1.00 0.00 C ATOM 251 CD1 ILE A 16 6.112 10.165 2.733 1.00 0.00 C ATOM 0 H ILE A 16 7.473 6.362 2.021 1.00 0.00 H new ATOM 0 HA ILE A 16 5.589 8.342 0.934 1.00 0.00 H new ATOM 0 HB ILE A 16 8.614 8.316 1.189 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.508 8.662 3.326 1.00 0.00 H new ATOM 0 HG13 ILE A 16 8.246 10.157 2.788 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.517 10.643 0.380 1.00 0.00 H new ATOM 0 HG22 ILE A 16 7.934 9.490 -0.844 1.00 0.00 H new ATOM 0 HG23 ILE A 16 6.771 10.463 0.088 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.030 10.569 3.742 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.049 10.979 2.010 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.299 9.460 2.557 1.00 0.00 H new ATOM 263 N PRO A 17 5.655 7.270 -1.335 1.00 0.00 N ATOM 264 CA PRO A 17 5.652 6.710 -2.692 1.00 0.00 C ATOM 265 C PRO A 17 6.698 7.343 -3.599 1.00 0.00 C ATOM 266 O PRO A 17 6.975 8.545 -3.518 1.00 0.00 O ATOM 267 CB PRO A 17 4.245 7.031 -3.202 1.00 0.00 C ATOM 268 CG PRO A 17 3.427 7.176 -1.973 1.00 0.00 C ATOM 269 CD PRO A 17 4.336 7.802 -0.963 1.00 0.00 C ATOM 0 HA PRO A 17 5.895 5.647 -2.687 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.237 7.946 -3.794 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.863 6.235 -3.841 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.552 7.800 -2.155 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.062 6.209 -1.627 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.310 8.890 -1.015 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.061 7.525 0.055 1.00 0.00 H new ATOM 277 N GLN A 18 7.264 6.521 -4.472 1.00 0.00 N ATOM 278 CA GLN A 18 8.296 6.965 -5.396 1.00 0.00 C ATOM 279 C GLN A 18 7.663 7.721 -6.552 1.00 0.00 C ATOM 280 O GLN A 18 8.321 8.492 -7.249 1.00 0.00 O ATOM 281 CB GLN A 18 9.077 5.762 -5.929 1.00 0.00 C ATOM 282 CG GLN A 18 9.670 4.875 -4.841 1.00 0.00 C ATOM 283 CD GLN A 18 10.784 5.545 -4.059 1.00 0.00 C ATOM 284 OE1 GLN A 18 10.807 6.765 -3.885 1.00 0.00 O ATOM 285 NE2 GLN A 18 11.727 4.749 -3.584 1.00 0.00 N ATOM 0 H GLN A 18 7.022 5.534 -4.559 1.00 0.00 H new ATOM 0 HA GLN A 18 8.982 7.627 -4.868 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.416 5.161 -6.553 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.882 6.120 -6.570 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.879 4.580 -4.152 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.054 3.962 -5.296 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.676 3.743 -3.747 1.00 0.00 H new ATOM 0 HE22 GLN A 18 12.506 5.141 -3.054 1.00 0.00 H new ATOM 294 N ASN A 19 6.375 7.490 -6.738 1.00 0.00 N ATOM 295 CA ASN A 19 5.621 8.118 -7.809 1.00 0.00 C ATOM 296 C ASN A 19 4.204 8.415 -7.362 1.00 0.00 C ATOM 297 O ASN A 19 3.728 7.875 -6.363 1.00 0.00 O ATOM 298 CB ASN A 19 5.601 7.232 -9.061 1.00 0.00 C ATOM 299 CG ASN A 19 5.356 5.769 -8.767 1.00 0.00 C ATOM 300 OD1 ASN A 19 4.222 5.310 -8.746 1.00 0.00 O ATOM 301 ND2 ASN A 19 6.431 5.024 -8.567 1.00 0.00 N ATOM 0 H ASN A 19 5.823 6.863 -6.152 1.00 0.00 H new ATOM 0 HA ASN A 19 6.116 9.057 -8.058 1.00 0.00 H new ATOM 0 HB2 ASN A 19 4.826 7.592 -9.738 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.553 7.334 -9.583 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.333 4.025 -8.386 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.358 5.449 -8.593 1.00 0.00 H new ATOM 308 N ASP A 20 3.537 9.284 -8.108 1.00 0.00 N ATOM 309 CA ASP A 20 2.149 9.633 -7.833 1.00 0.00 C ATOM 310 C ASP A 20 1.230 8.503 -8.275 1.00 0.00 C ATOM 311 O ASP A 20 0.029 8.516 -8.002 1.00 0.00 O ATOM 312 CB ASP A 20 1.760 10.935 -8.543 1.00 0.00 C ATOM 313 CG ASP A 20 1.802 10.818 -10.054 1.00 0.00 C ATOM 314 OD1 ASP A 20 0.790 10.404 -10.656 1.00 0.00 O ATOM 315 OD2 ASP A 20 2.851 11.137 -10.650 1.00 0.00 O ATOM 0 H ASP A 20 3.937 9.764 -8.914 1.00 0.00 H new ATOM 0 HA ASP A 20 2.041 9.784 -6.759 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.756 11.226 -8.234 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.434 11.731 -8.226 1.00 0.00 H new ATOM 320 N ASP A 21 1.809 7.533 -8.968 1.00 0.00 N ATOM 321 CA ASP A 21 1.085 6.342 -9.376 1.00 0.00 C ATOM 322 C ASP A 21 1.089 5.327 -8.236 1.00 0.00 C ATOM 323 O ASP A 21 0.305 4.376 -8.225 1.00 0.00 O ATOM 324 CB ASP A 21 1.711 5.743 -10.637 1.00 0.00 C ATOM 325 CG ASP A 21 0.864 4.646 -11.246 1.00 0.00 C ATOM 326 OD1 ASP A 21 -0.090 4.971 -11.989 1.00 0.00 O ATOM 327 OD2 ASP A 21 1.156 3.457 -11.003 1.00 0.00 O ATOM 0 H ASP A 21 2.786 7.550 -9.260 1.00 0.00 H new ATOM 0 HA ASP A 21 0.054 6.610 -9.607 1.00 0.00 H new ATOM 0 HB2 ASP A 21 1.860 6.532 -11.374 1.00 0.00 H new ATOM 0 HB3 ASP A 21 2.696 5.344 -10.394 1.00 0.00 H new ATOM 332 N GLU A 22 1.966 5.555 -7.260 1.00 0.00 N ATOM 333 CA GLU A 22 1.968 4.747 -6.045 1.00 0.00 C ATOM 334 C GLU A 22 1.058 5.360 -4.994 1.00 0.00 C ATOM 335 O GLU A 22 0.712 6.544 -5.050 1.00 0.00 O ATOM 336 CB GLU A 22 3.376 4.612 -5.460 1.00 0.00 C ATOM 337 CG GLU A 22 4.232 3.551 -6.126 1.00 0.00 C ATOM 338 CD GLU A 22 5.686 3.619 -5.693 1.00 0.00 C ATOM 339 OE1 GLU A 22 5.967 4.123 -4.580 1.00 0.00 O ATOM 340 OE2 GLU A 22 6.555 3.176 -6.472 1.00 0.00 O ATOM 0 H GLU A 22 2.677 6.286 -7.287 1.00 0.00 H new ATOM 0 HA GLU A 22 1.604 3.757 -6.320 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.883 5.574 -5.540 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.294 4.382 -4.398 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.832 2.565 -5.890 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.173 3.668 -7.208 1.00 0.00 H new ATOM 347 N LEU A 23 0.688 4.540 -4.033 1.00 0.00 N ATOM 348 CA LEU A 23 -0.285 4.915 -3.022 1.00 0.00 C ATOM 349 C LEU A 23 0.424 5.295 -1.733 1.00 0.00 C ATOM 350 O LEU A 23 1.367 4.624 -1.309 1.00 0.00 O ATOM 351 CB LEU A 23 -1.262 3.747 -2.788 1.00 0.00 C ATOM 352 CG LEU A 23 -2.623 4.115 -2.182 1.00 0.00 C ATOM 353 CD1 LEU A 23 -2.511 4.374 -0.689 1.00 0.00 C ATOM 354 CD2 LEU A 23 -3.193 5.327 -2.896 1.00 0.00 C ATOM 0 H LEU A 23 1.052 3.593 -3.928 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.852 5.780 -3.365 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.435 3.248 -3.742 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.779 3.022 -2.132 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.300 3.271 -2.318 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.492 4.632 -0.290 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.141 3.478 -0.191 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.820 5.198 -0.514 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.159 5.584 -2.462 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.510 6.169 -2.785 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.320 5.099 -3.954 1.00 0.00 H new ATOM 366 N GLU A 24 -0.038 6.371 -1.113 1.00 0.00 N ATOM 367 CA GLU A 24 0.556 6.852 0.117 1.00 0.00 C ATOM 368 C GLU A 24 0.123 6.008 1.295 1.00 0.00 C ATOM 369 O GLU A 24 -1.045 5.994 1.680 1.00 0.00 O ATOM 370 CB GLU A 24 0.184 8.306 0.367 1.00 0.00 C ATOM 371 CG GLU A 24 1.337 9.252 0.129 1.00 0.00 C ATOM 372 CD GLU A 24 0.991 10.682 0.470 1.00 0.00 C ATOM 373 OE1 GLU A 24 0.928 11.016 1.670 1.00 0.00 O ATOM 374 OE2 GLU A 24 0.771 11.482 -0.462 1.00 0.00 O ATOM 0 H GLU A 24 -0.826 6.927 -1.446 1.00 0.00 H new ATOM 0 HA GLU A 24 1.638 6.777 0.009 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.646 8.581 -0.283 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.165 8.416 1.394 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.192 8.936 0.727 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.640 9.194 -0.916 1.00 0.00 H new ATOM 381 N LEU A 25 1.082 5.312 1.867 1.00 0.00 N ATOM 382 CA LEU A 25 0.821 4.473 3.014 1.00 0.00 C ATOM 383 C LEU A 25 1.153 5.239 4.272 1.00 0.00 C ATOM 384 O LEU A 25 2.180 5.908 4.348 1.00 0.00 O ATOM 385 CB LEU A 25 1.644 3.191 2.950 1.00 0.00 C ATOM 386 CG LEU A 25 1.481 2.391 1.662 1.00 0.00 C ATOM 387 CD1 LEU A 25 2.484 1.255 1.614 1.00 0.00 C ATOM 388 CD2 LEU A 25 0.060 1.860 1.546 1.00 0.00 C ATOM 0 H LEU A 25 2.053 5.312 1.554 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.233 4.196 3.017 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.697 3.445 3.073 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.369 2.557 3.793 1.00 0.00 H new ATOM 0 HG LEU A 25 1.671 3.050 0.815 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.354 0.694 0.689 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.495 1.660 1.654 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.325 0.593 2.465 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.042 1.291 0.622 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.157 1.213 2.396 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.641 2.695 1.537 1.00 0.00 H new ATOM 400 N ARG A 26 0.284 5.156 5.246 1.00 0.00 N ATOM 401 CA ARG A 26 0.485 5.846 6.501 1.00 0.00 C ATOM 402 C ARG A 26 0.196 4.897 7.644 1.00 0.00 C ATOM 403 O ARG A 26 -0.724 4.088 7.566 1.00 0.00 O ATOM 404 CB ARG A 26 -0.414 7.086 6.563 1.00 0.00 C ATOM 405 CG ARG A 26 -0.072 8.114 5.496 1.00 0.00 C ATOM 406 CD ARG A 26 -1.130 9.191 5.379 1.00 0.00 C ATOM 407 NE ARG A 26 -0.904 10.034 4.202 1.00 0.00 N ATOM 408 CZ ARG A 26 -1.810 10.859 3.677 1.00 0.00 C ATOM 409 NH1 ARG A 26 -2.997 11.016 4.256 1.00 0.00 N ATOM 410 NH2 ARG A 26 -1.518 11.539 2.579 1.00 0.00 N ATOM 0 H ARG A 26 -0.578 4.613 5.196 1.00 0.00 H new ATOM 0 HA ARG A 26 1.520 6.179 6.582 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.454 6.781 6.448 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.324 7.546 7.547 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.888 8.574 5.732 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.042 7.613 4.535 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -2.116 8.730 5.315 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.125 9.808 6.277 1.00 0.00 H new ATOM 0 HE ARG A 26 0.011 9.986 3.753 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.220 10.503 5.109 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.684 11.649 3.847 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.604 11.430 2.140 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.207 12.172 2.173 1.00 0.00 H new ATOM 424 N ASP A 27 1.001 4.990 8.691 1.00 0.00 N ATOM 425 CA ASP A 27 0.913 4.077 9.831 1.00 0.00 C ATOM 426 C ASP A 27 -0.505 4.012 10.393 1.00 0.00 C ATOM 427 O ASP A 27 -0.991 4.961 11.010 1.00 0.00 O ATOM 428 CB ASP A 27 1.909 4.499 10.918 1.00 0.00 C ATOM 429 CG ASP A 27 1.706 3.767 12.234 1.00 0.00 C ATOM 430 OD1 ASP A 27 2.216 2.636 12.379 1.00 0.00 O ATOM 431 OD2 ASP A 27 1.051 4.328 13.137 1.00 0.00 O ATOM 0 H ASP A 27 1.732 5.696 8.779 1.00 0.00 H new ATOM 0 HA ASP A 27 1.169 3.076 9.483 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.923 4.318 10.562 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.818 5.572 11.089 1.00 0.00 H new ATOM 436 N GLY A 28 -1.168 2.886 10.147 1.00 0.00 N ATOM 437 CA GLY A 28 -2.507 2.669 10.660 1.00 0.00 C ATOM 438 C GLY A 28 -3.600 2.889 9.626 1.00 0.00 C ATOM 439 O GLY A 28 -4.770 2.624 9.898 1.00 0.00 O ATOM 0 H GLY A 28 -0.796 2.113 9.595 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.580 1.651 11.042 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.677 3.339 11.503 1.00 0.00 H new ATOM 443 N ASP A 29 -3.227 3.363 8.446 1.00 0.00 N ATOM 444 CA ASP A 29 -4.191 3.586 7.368 1.00 0.00 C ATOM 445 C ASP A 29 -4.538 2.253 6.712 1.00 0.00 C ATOM 446 O ASP A 29 -3.727 1.330 6.714 1.00 0.00 O ATOM 447 CB ASP A 29 -3.615 4.544 6.321 1.00 0.00 C ATOM 448 CG ASP A 29 -4.684 5.318 5.563 1.00 0.00 C ATOM 449 OD1 ASP A 29 -5.696 4.716 5.146 1.00 0.00 O ATOM 450 OD2 ASP A 29 -4.515 6.544 5.403 1.00 0.00 O ATOM 0 H ASP A 29 -2.265 3.602 8.207 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.092 4.033 7.788 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -2.945 5.249 6.813 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.014 3.976 5.610 1.00 0.00 H new ATOM 455 N ILE A 30 -5.742 2.140 6.178 1.00 0.00 N ATOM 456 CA ILE A 30 -6.190 0.902 5.559 1.00 0.00 C ATOM 457 C ILE A 30 -6.229 1.034 4.043 1.00 0.00 C ATOM 458 O ILE A 30 -6.634 2.062 3.505 1.00 0.00 O ATOM 459 CB ILE A 30 -7.579 0.469 6.090 1.00 0.00 C ATOM 460 CG1 ILE A 30 -7.477 0.043 7.548 1.00 0.00 C ATOM 461 CG2 ILE A 30 -8.164 -0.672 5.270 1.00 0.00 C ATOM 462 CD1 ILE A 30 -7.454 1.186 8.536 1.00 0.00 C ATOM 0 H ILE A 30 -6.430 2.893 6.160 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.469 0.130 5.826 1.00 0.00 H new ATOM 0 HB ILE A 30 -8.243 1.329 6.003 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.320 -0.607 7.783 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -6.572 -0.550 7.677 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -9.138 -0.948 5.673 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -8.277 -0.354 4.233 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.496 -1.532 5.315 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.380 0.790 9.549 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.595 1.825 8.333 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -8.370 1.768 8.440 1.00 0.00 H new ATOM 474 N VAL A 31 -5.776 -0.005 3.363 1.00 0.00 N ATOM 475 CA VAL A 31 -5.794 -0.037 1.907 1.00 0.00 C ATOM 476 C VAL A 31 -6.421 -1.331 1.395 1.00 0.00 C ATOM 477 O VAL A 31 -6.011 -2.429 1.782 1.00 0.00 O ATOM 478 CB VAL A 31 -4.380 0.131 1.306 1.00 0.00 C ATOM 479 CG1 VAL A 31 -4.380 -0.188 -0.182 1.00 0.00 C ATOM 480 CG2 VAL A 31 -3.876 1.545 1.526 1.00 0.00 C ATOM 0 H VAL A 31 -5.389 -0.843 3.797 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.402 0.807 1.583 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.715 -0.569 1.812 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.374 -0.062 -0.581 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.704 -1.218 -0.333 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.062 0.487 -0.699 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.879 1.647 1.097 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.552 2.251 1.044 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.834 1.754 2.595 1.00 0.00 H new ATOM 490 N ASP A 32 -7.419 -1.192 0.537 1.00 0.00 N ATOM 491 CA ASP A 32 -8.062 -2.341 -0.084 1.00 0.00 C ATOM 492 C ASP A 32 -7.326 -2.717 -1.356 1.00 0.00 C ATOM 493 O ASP A 32 -7.273 -1.934 -2.301 1.00 0.00 O ATOM 494 CB ASP A 32 -9.514 -2.032 -0.432 1.00 0.00 C ATOM 495 CG ASP A 32 -10.325 -1.569 0.764 1.00 0.00 C ATOM 496 OD1 ASP A 32 -10.610 -2.399 1.655 1.00 0.00 O ATOM 497 OD2 ASP A 32 -10.703 -0.380 0.809 1.00 0.00 O ATOM 0 H ASP A 32 -7.803 -0.291 0.253 1.00 0.00 H new ATOM 0 HA ASP A 32 -8.034 -3.167 0.627 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -9.541 -1.262 -1.203 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -9.978 -2.923 -0.856 1.00 0.00 H new ATOM 502 N VAL A 33 -6.768 -3.913 -1.384 1.00 0.00 N ATOM 503 CA VAL A 33 -6.015 -4.379 -2.537 1.00 0.00 C ATOM 504 C VAL A 33 -6.921 -5.115 -3.521 1.00 0.00 C ATOM 505 O VAL A 33 -7.685 -6.005 -3.143 1.00 0.00 O ATOM 506 CB VAL A 33 -4.831 -5.287 -2.112 1.00 0.00 C ATOM 507 CG1 VAL A 33 -5.289 -6.400 -1.185 1.00 0.00 C ATOM 508 CG2 VAL A 33 -4.124 -5.861 -3.330 1.00 0.00 C ATOM 0 H VAL A 33 -6.822 -4.584 -0.618 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.605 -3.500 -3.034 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.122 -4.667 -1.563 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -4.434 -7.017 -0.907 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -5.731 -5.967 -0.288 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.030 -7.016 -1.694 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.298 -6.494 -3.006 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.828 -6.454 -3.914 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.739 -5.047 -3.944 1.00 0.00 H new ATOM 518 N MET A 34 -6.837 -4.722 -4.785 1.00 0.00 N ATOM 519 CA MET A 34 -7.655 -5.315 -5.830 1.00 0.00 C ATOM 520 C MET A 34 -6.834 -6.265 -6.698 1.00 0.00 C ATOM 521 O MET A 34 -7.334 -7.296 -7.142 1.00 0.00 O ATOM 522 CB MET A 34 -8.277 -4.232 -6.710 1.00 0.00 C ATOM 523 CG MET A 34 -7.257 -3.422 -7.493 1.00 0.00 C ATOM 524 SD MET A 34 -7.956 -2.633 -8.950 1.00 0.00 S ATOM 525 CE MET A 34 -8.215 -4.067 -9.999 1.00 0.00 C ATOM 0 H MET A 34 -6.206 -3.990 -5.111 1.00 0.00 H new ATOM 0 HA MET A 34 -8.449 -5.881 -5.343 1.00 0.00 H new ATOM 0 HB2 MET A 34 -8.972 -4.698 -7.409 1.00 0.00 H new ATOM 0 HB3 MET A 34 -8.860 -3.557 -6.083 1.00 0.00 H new ATOM 0 HG2 MET A 34 -6.831 -2.659 -6.842 1.00 0.00 H new ATOM 0 HG3 MET A 34 -6.439 -4.075 -7.797 1.00 0.00 H new ATOM 0 HE1 MET A 34 -7.852 -3.853 -11.004 1.00 0.00 H new ATOM 0 HE2 MET A 34 -7.672 -4.919 -9.591 1.00 0.00 H new ATOM 0 HE3 MET A 34 -9.279 -4.301 -10.040 1.00 0.00 H new ATOM 535 N GLU A 35 -5.578 -5.911 -6.947 1.00 0.00 N ATOM 536 CA GLU A 35 -4.727 -6.711 -7.811 1.00 0.00 C ATOM 537 C GLU A 35 -3.396 -6.996 -7.131 1.00 0.00 C ATOM 538 O GLU A 35 -2.878 -6.171 -6.375 1.00 0.00 O ATOM 539 CB GLU A 35 -4.515 -6.006 -9.151 1.00 0.00 C ATOM 540 CG GLU A 35 -3.738 -6.846 -10.150 1.00 0.00 C ATOM 541 CD GLU A 35 -4.474 -8.106 -10.566 1.00 0.00 C ATOM 542 OE1 GLU A 35 -4.520 -9.066 -9.766 1.00 0.00 O ATOM 543 OE2 GLU A 35 -4.995 -8.150 -11.701 1.00 0.00 O ATOM 0 H GLU A 35 -5.131 -5.078 -6.563 1.00 0.00 H new ATOM 0 HA GLU A 35 -5.221 -7.664 -8.002 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -5.485 -5.750 -9.577 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.984 -5.069 -8.982 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -3.528 -6.246 -11.035 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -2.777 -7.120 -9.716 1.00 0.00 H new ATOM 550 N LYS A 36 -2.853 -8.169 -7.403 1.00 0.00 N ATOM 551 CA LYS A 36 -1.636 -8.625 -6.753 1.00 0.00 C ATOM 552 C LYS A 36 -0.518 -8.863 -7.755 1.00 0.00 C ATOM 553 O LYS A 36 -0.662 -9.653 -8.689 1.00 0.00 O ATOM 554 CB LYS A 36 -1.895 -9.919 -5.978 1.00 0.00 C ATOM 555 CG LYS A 36 -2.722 -9.732 -4.722 1.00 0.00 C ATOM 556 CD LYS A 36 -2.947 -11.055 -4.012 1.00 0.00 C ATOM 557 CE LYS A 36 -3.544 -10.844 -2.636 1.00 0.00 C ATOM 558 NZ LYS A 36 -2.630 -10.068 -1.761 1.00 0.00 N ATOM 0 H LYS A 36 -3.240 -8.830 -8.077 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.326 -7.837 -6.066 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.403 -10.627 -6.633 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.938 -10.366 -5.707 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -2.217 -9.037 -4.051 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.683 -9.286 -4.979 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -3.611 -11.682 -4.607 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.001 -11.588 -3.923 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.495 -10.319 -2.727 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.756 -11.810 -2.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -2.978 -10.099 -0.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -1.676 -10.480 -1.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -2.595 -9.080 -2.085 1.00 0.00 H new ATOM 572 N CYS A 37 0.594 -8.176 -7.561 1.00 0.00 N ATOM 573 CA CYS A 37 1.804 -8.476 -8.303 1.00 0.00 C ATOM 574 C CYS A 37 2.592 -9.519 -7.534 1.00 0.00 C ATOM 575 O CYS A 37 2.754 -9.409 -6.319 1.00 0.00 O ATOM 576 CB CYS A 37 2.656 -7.221 -8.482 1.00 0.00 C ATOM 577 SG CYS A 37 1.731 -5.791 -9.092 1.00 0.00 S ATOM 0 H CYS A 37 0.683 -7.407 -6.896 1.00 0.00 H new ATOM 0 HA CYS A 37 1.537 -8.850 -9.292 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.114 -6.965 -7.527 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.467 -7.440 -9.176 1.00 0.00 H new ATOM 0 HG CYS A 37 2.532 -4.774 -9.211 1.00 0.00 H new ATOM 583 N ASP A 38 3.088 -10.528 -8.236 1.00 0.00 N ATOM 584 CA ASP A 38 3.836 -11.606 -7.596 1.00 0.00 C ATOM 585 C ASP A 38 5.173 -11.089 -7.075 1.00 0.00 C ATOM 586 O ASP A 38 5.874 -11.780 -6.342 1.00 0.00 O ATOM 587 CB ASP A 38 4.070 -12.759 -8.572 1.00 0.00 C ATOM 588 CG ASP A 38 5.195 -12.477 -9.544 1.00 0.00 C ATOM 589 OD1 ASP A 38 5.048 -11.566 -10.384 1.00 0.00 O ATOM 590 OD2 ASP A 38 6.240 -13.156 -9.456 1.00 0.00 O ATOM 0 H ASP A 38 2.988 -10.625 -9.246 1.00 0.00 H new ATOM 0 HA ASP A 38 3.246 -11.975 -6.757 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.298 -13.665 -8.011 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.153 -12.951 -9.129 1.00 0.00 H new ATOM 595 N ASP A 39 5.508 -9.859 -7.447 1.00 0.00 N ATOM 596 CA ASP A 39 6.747 -9.242 -7.000 1.00 0.00 C ATOM 597 C ASP A 39 6.595 -8.703 -5.580 1.00 0.00 C ATOM 598 O ASP A 39 7.575 -8.332 -4.939 1.00 0.00 O ATOM 599 CB ASP A 39 7.143 -8.110 -7.952 1.00 0.00 C ATOM 600 CG ASP A 39 8.525 -7.552 -7.664 1.00 0.00 C ATOM 601 OD1 ASP A 39 9.524 -8.192 -8.058 1.00 0.00 O ATOM 602 OD2 ASP A 39 8.617 -6.468 -7.052 1.00 0.00 O ATOM 0 H ASP A 39 4.939 -9.272 -8.056 1.00 0.00 H new ATOM 0 HA ASP A 39 7.532 -9.999 -7.001 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.112 -8.477 -8.978 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.410 -7.307 -7.878 1.00 0.00 H new ATOM 607 N GLY A 40 5.364 -8.676 -5.079 1.00 0.00 N ATOM 608 CA GLY A 40 5.161 -8.367 -3.681 1.00 0.00 C ATOM 609 C GLY A 40 4.397 -7.085 -3.467 1.00 0.00 C ATOM 610 O GLY A 40 3.701 -6.927 -2.461 1.00 0.00 O ATOM 0 H GLY A 40 4.514 -8.861 -5.611 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.623 -9.188 -3.207 1.00 0.00 H new ATOM 0 HA3 GLY A 40 6.129 -8.293 -3.186 1.00 0.00 H new ATOM 614 N TRP A 41 4.539 -6.155 -4.394 1.00 0.00 N ATOM 615 CA TRP A 41 3.792 -4.917 -4.325 1.00 0.00 C ATOM 616 C TRP A 41 2.401 -5.164 -4.894 1.00 0.00 C ATOM 617 O TRP A 41 2.234 -5.982 -5.793 1.00 0.00 O ATOM 618 CB TRP A 41 4.500 -3.799 -5.091 1.00 0.00 C ATOM 619 CG TRP A 41 5.987 -3.721 -4.853 1.00 0.00 C ATOM 620 CD1 TRP A 41 6.925 -3.391 -5.787 1.00 0.00 C ATOM 621 CD2 TRP A 41 6.719 -3.983 -3.632 1.00 0.00 C ATOM 622 NE1 TRP A 41 8.180 -3.413 -5.234 1.00 0.00 N ATOM 623 CE2 TRP A 41 8.084 -3.770 -3.919 1.00 0.00 C ATOM 624 CE3 TRP A 41 6.365 -4.358 -2.325 1.00 0.00 C ATOM 625 CZ2 TRP A 41 9.084 -3.933 -2.966 1.00 0.00 C ATOM 626 CZ3 TRP A 41 7.365 -4.518 -1.385 1.00 0.00 C ATOM 627 CH2 TRP A 41 8.707 -4.301 -1.709 1.00 0.00 C ATOM 0 H TRP A 41 5.161 -6.234 -5.198 1.00 0.00 H new ATOM 0 HA TRP A 41 3.718 -4.595 -3.286 1.00 0.00 H new ATOM 0 HB2 TRP A 41 4.323 -3.938 -6.157 1.00 0.00 H new ATOM 0 HB3 TRP A 41 4.050 -2.845 -4.815 1.00 0.00 H new ATOM 0 HD1 TRP A 41 6.710 -3.147 -6.817 1.00 0.00 H new ATOM 0 HE1 TRP A 41 9.047 -3.197 -5.726 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.330 -4.518 -2.060 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.123 -3.773 -3.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.104 -4.817 -0.380 1.00 0.00 H new ATOM 0 HH2 TRP A 41 9.462 -4.428 -0.947 1.00 0.00 H new ATOM 638 N PHE A 42 1.406 -4.485 -4.358 1.00 0.00 N ATOM 639 CA PHE A 42 0.029 -4.760 -4.707 1.00 0.00 C ATOM 640 C PHE A 42 -0.667 -3.499 -5.204 1.00 0.00 C ATOM 641 O PHE A 42 -0.139 -2.400 -5.064 1.00 0.00 O ATOM 642 CB PHE A 42 -0.707 -5.315 -3.491 1.00 0.00 C ATOM 643 CG PHE A 42 -0.115 -6.584 -2.933 1.00 0.00 C ATOM 644 CD1 PHE A 42 0.371 -7.577 -3.773 1.00 0.00 C ATOM 645 CD2 PHE A 42 -0.055 -6.787 -1.563 1.00 0.00 C ATOM 646 CE1 PHE A 42 0.906 -8.743 -3.258 1.00 0.00 C ATOM 647 CE2 PHE A 42 0.480 -7.951 -1.042 1.00 0.00 C ATOM 648 CZ PHE A 42 0.961 -8.929 -1.891 1.00 0.00 C ATOM 0 H PHE A 42 1.528 -3.736 -3.676 1.00 0.00 H new ATOM 0 HA PHE A 42 0.015 -5.497 -5.510 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.714 -4.557 -2.708 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.746 -5.502 -3.764 1.00 0.00 H new ATOM 0 HD1 PHE A 42 0.331 -7.437 -4.843 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.431 -6.027 -0.894 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.280 -9.507 -3.924 1.00 0.00 H new ATOM 0 HE2 PHE A 42 0.522 -8.095 0.027 1.00 0.00 H new ATOM 0 HZ PHE A 42 1.380 -9.838 -1.486 1.00 0.00 H new ATOM 658 N VAL A 43 -1.839 -3.665 -5.797 1.00 0.00 N ATOM 659 CA VAL A 43 -2.630 -2.533 -6.260 1.00 0.00 C ATOM 660 C VAL A 43 -3.862 -2.366 -5.389 1.00 0.00 C ATOM 661 O VAL A 43 -4.619 -3.311 -5.183 1.00 0.00 O ATOM 662 CB VAL A 43 -3.042 -2.687 -7.741 1.00 0.00 C ATOM 663 CG1 VAL A 43 -4.295 -1.887 -8.059 1.00 0.00 C ATOM 664 CG2 VAL A 43 -1.919 -2.204 -8.616 1.00 0.00 C ATOM 0 H VAL A 43 -2.265 -4.575 -5.970 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.008 -1.641 -6.182 1.00 0.00 H new ATOM 0 HB VAL A 43 -3.253 -3.740 -7.927 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.555 -2.020 -9.109 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -5.118 -2.236 -7.435 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.112 -0.831 -7.861 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -2.202 -2.310 -9.663 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.714 -1.156 -8.399 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.025 -2.796 -8.421 1.00 0.00 H new ATOM 674 N GLY A 44 -4.061 -1.158 -4.896 1.00 0.00 N ATOM 675 CA GLY A 44 -5.098 -0.919 -3.914 1.00 0.00 C ATOM 676 C GLY A 44 -5.562 0.521 -3.889 1.00 0.00 C ATOM 677 O GLY A 44 -5.141 1.337 -4.713 1.00 0.00 O ATOM 0 H GLY A 44 -3.522 -0.333 -5.158 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.949 -1.566 -4.126 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.727 -1.193 -2.927 1.00 0.00 H new ATOM 681 N THR A 45 -6.437 0.825 -2.945 1.00 0.00 N ATOM 682 CA THR A 45 -6.947 2.166 -2.764 1.00 0.00 C ATOM 683 C THR A 45 -6.880 2.546 -1.294 1.00 0.00 C ATOM 684 O THR A 45 -7.131 1.718 -0.420 1.00 0.00 O ATOM 685 CB THR A 45 -8.393 2.272 -3.270 1.00 0.00 C ATOM 686 OG1 THR A 45 -8.431 1.996 -4.675 1.00 0.00 O ATOM 687 CG2 THR A 45 -8.987 3.649 -3.001 1.00 0.00 C ATOM 0 H THR A 45 -6.812 0.145 -2.284 1.00 0.00 H new ATOM 0 HA THR A 45 -6.331 2.854 -3.343 1.00 0.00 H new ATOM 0 HB THR A 45 -8.992 1.540 -2.729 1.00 0.00 H new ATOM 0 HG1 THR A 45 -9.354 2.062 -4.997 1.00 0.00 H new ATOM 0 HG21 THR A 45 -10.011 3.683 -3.374 1.00 0.00 H new ATOM 0 HG22 THR A 45 -8.985 3.843 -1.928 1.00 0.00 H new ATOM 0 HG23 THR A 45 -8.391 4.408 -3.508 1.00 0.00 H new ATOM 695 N SER A 46 -6.526 3.791 -1.031 1.00 0.00 N ATOM 696 CA SER A 46 -6.416 4.277 0.329 1.00 0.00 C ATOM 697 C SER A 46 -7.803 4.503 0.909 1.00 0.00 C ATOM 698 O SER A 46 -8.647 5.130 0.282 1.00 0.00 O ATOM 699 CB SER A 46 -5.618 5.579 0.357 1.00 0.00 C ATOM 700 OG SER A 46 -5.534 6.094 1.675 1.00 0.00 O ATOM 0 H SER A 46 -6.309 4.485 -1.746 1.00 0.00 H new ATOM 0 HA SER A 46 -5.895 3.533 0.932 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.616 5.404 -0.034 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.090 6.314 -0.295 1.00 0.00 H new ATOM 0 HG SER A 46 -4.634 6.451 1.830 1.00 0.00 H new ATOM 706 N ARG A 47 -8.035 3.973 2.094 1.00 0.00 N ATOM 707 CA ARG A 47 -9.311 4.128 2.773 1.00 0.00 C ATOM 708 C ARG A 47 -9.509 5.566 3.252 1.00 0.00 C ATOM 709 O ARG A 47 -10.636 6.053 3.338 1.00 0.00 O ATOM 710 CB ARG A 47 -9.365 3.170 3.961 1.00 0.00 C ATOM 711 CG ARG A 47 -10.603 3.303 4.813 1.00 0.00 C ATOM 712 CD ARG A 47 -10.380 2.663 6.165 1.00 0.00 C ATOM 713 NE ARG A 47 -11.521 2.842 7.050 1.00 0.00 N ATOM 714 CZ ARG A 47 -11.496 3.599 8.140 1.00 0.00 C ATOM 715 NH1 ARG A 47 -10.400 4.283 8.455 1.00 0.00 N ATOM 716 NH2 ARG A 47 -12.571 3.687 8.914 1.00 0.00 N ATOM 0 H ARG A 47 -7.349 3.425 2.613 1.00 0.00 H new ATOM 0 HA ARG A 47 -10.112 3.896 2.071 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -9.302 2.147 3.590 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -8.488 3.337 4.587 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -10.855 4.356 4.939 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -11.449 2.830 4.314 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -10.187 1.598 6.034 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -9.492 3.094 6.627 1.00 0.00 H new ATOM 0 HE ARG A 47 -12.389 2.358 6.820 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -9.575 4.227 7.858 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -10.385 4.864 9.293 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -13.418 3.172 8.671 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -12.550 4.269 9.751 1.00 0.00 H new ATOM 730 N ARG A 48 -8.411 6.244 3.559 1.00 0.00 N ATOM 731 CA ARG A 48 -8.483 7.590 4.110 1.00 0.00 C ATOM 732 C ARG A 48 -8.617 8.642 3.014 1.00 0.00 C ATOM 733 O ARG A 48 -9.487 9.510 3.077 1.00 0.00 O ATOM 734 CB ARG A 48 -7.236 7.876 4.944 1.00 0.00 C ATOM 735 CG ARG A 48 -7.260 9.218 5.649 1.00 0.00 C ATOM 736 CD ARG A 48 -6.010 9.408 6.482 1.00 0.00 C ATOM 737 NE ARG A 48 -5.826 10.799 6.882 1.00 0.00 N ATOM 738 CZ ARG A 48 -4.655 11.321 7.253 1.00 0.00 C ATOM 739 NH1 ARG A 48 -3.592 10.540 7.402 1.00 0.00 N ATOM 740 NH2 ARG A 48 -4.554 12.618 7.498 1.00 0.00 N ATOM 0 H ARG A 48 -7.464 5.886 3.436 1.00 0.00 H new ATOM 0 HA ARG A 48 -9.371 7.644 4.739 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -7.121 7.088 5.688 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -6.360 7.833 4.296 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -7.338 10.019 4.914 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -8.141 9.283 6.287 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -6.068 8.780 7.371 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -5.141 9.076 5.913 1.00 0.00 H new ATOM 0 HE ARG A 48 -6.643 11.410 6.878 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -3.668 9.537 7.233 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -2.699 10.943 7.686 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -5.372 13.220 7.403 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -3.658 13.015 7.781 1.00 0.00 H new ATOM 754 N THR A 49 -7.762 8.561 2.011 1.00 0.00 N ATOM 755 CA THR A 49 -7.716 9.587 0.979 1.00 0.00 C ATOM 756 C THR A 49 -8.276 9.082 -0.358 1.00 0.00 C ATOM 757 O THR A 49 -8.350 9.826 -1.335 1.00 0.00 O ATOM 758 CB THR A 49 -6.275 10.142 0.831 1.00 0.00 C ATOM 759 OG1 THR A 49 -6.103 10.835 -0.410 1.00 0.00 O ATOM 760 CG2 THR A 49 -5.246 9.036 0.957 1.00 0.00 C ATOM 0 H THR A 49 -7.093 7.801 1.887 1.00 0.00 H new ATOM 0 HA THR A 49 -8.362 10.407 1.292 1.00 0.00 H new ATOM 0 HB THR A 49 -6.122 10.853 1.642 1.00 0.00 H new ATOM 0 HG1 THR A 49 -6.977 10.970 -0.833 1.00 0.00 H new ATOM 0 HG21 THR A 49 -4.246 9.456 0.849 1.00 0.00 H new ATOM 0 HG22 THR A 49 -5.338 8.563 1.935 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.414 8.293 0.178 1.00 0.00 H new ATOM 768 N LYS A 50 -8.668 7.808 -0.382 1.00 0.00 N ATOM 769 CA LYS A 50 -9.422 7.216 -1.493 1.00 0.00 C ATOM 770 C LYS A 50 -8.705 7.363 -2.826 1.00 0.00 C ATOM 771 O LYS A 50 -9.334 7.562 -3.862 1.00 0.00 O ATOM 772 CB LYS A 50 -10.834 7.809 -1.589 1.00 0.00 C ATOM 773 CG LYS A 50 -11.661 7.690 -0.310 1.00 0.00 C ATOM 774 CD LYS A 50 -11.562 6.311 0.340 1.00 0.00 C ATOM 775 CE LYS A 50 -11.864 5.178 -0.627 1.00 0.00 C ATOM 776 NZ LYS A 50 -13.228 5.279 -1.209 1.00 0.00 N ATOM 0 H LYS A 50 -8.471 7.151 0.373 1.00 0.00 H new ATOM 0 HA LYS A 50 -9.500 6.151 -1.274 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -10.754 8.862 -1.858 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.368 7.313 -2.399 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.329 8.446 0.402 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.705 7.904 -0.538 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -10.559 6.178 0.746 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -12.255 6.260 1.179 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -11.128 5.184 -1.431 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -11.763 4.225 -0.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -13.412 4.449 -1.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -13.930 5.315 -0.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -13.297 6.143 -1.783 1.00 0.00 H new ATOM 790 N GLN A 51 -7.391 7.241 -2.798 1.00 0.00 N ATOM 791 CA GLN A 51 -6.603 7.301 -4.015 1.00 0.00 C ATOM 792 C GLN A 51 -6.252 5.896 -4.476 1.00 0.00 C ATOM 793 O GLN A 51 -6.168 4.975 -3.662 1.00 0.00 O ATOM 794 CB GLN A 51 -5.345 8.151 -3.818 1.00 0.00 C ATOM 795 CG GLN A 51 -4.812 8.173 -2.399 1.00 0.00 C ATOM 796 CD GLN A 51 -3.590 9.060 -2.253 1.00 0.00 C ATOM 797 OE1 GLN A 51 -2.707 8.790 -1.438 1.00 0.00 O ATOM 798 NE2 GLN A 51 -3.534 10.133 -3.031 1.00 0.00 N ATOM 0 H GLN A 51 -6.847 7.100 -1.947 1.00 0.00 H new ATOM 0 HA GLN A 51 -7.199 7.781 -4.791 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -4.563 7.778 -4.480 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.562 9.174 -4.126 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -5.594 8.523 -1.726 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -4.559 7.158 -2.093 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -4.286 10.322 -3.694 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.739 10.769 -2.966 1.00 0.00 H new ATOM 807 N PHE A 52 -6.062 5.737 -5.773 1.00 0.00 N ATOM 808 CA PHE A 52 -5.865 4.423 -6.366 1.00 0.00 C ATOM 809 C PHE A 52 -4.509 4.322 -7.056 1.00 0.00 C ATOM 810 O PHE A 52 -4.054 5.264 -7.702 1.00 0.00 O ATOM 811 CB PHE A 52 -7.002 4.135 -7.354 1.00 0.00 C ATOM 812 CG PHE A 52 -6.798 2.923 -8.224 1.00 0.00 C ATOM 813 CD1 PHE A 52 -6.751 1.648 -7.678 1.00 0.00 C ATOM 814 CD2 PHE A 52 -6.663 3.065 -9.595 1.00 0.00 C ATOM 815 CE1 PHE A 52 -6.573 0.543 -8.486 1.00 0.00 C ATOM 816 CE2 PHE A 52 -6.487 1.962 -10.407 1.00 0.00 C ATOM 817 CZ PHE A 52 -6.442 0.700 -9.853 1.00 0.00 C ATOM 0 H PHE A 52 -6.040 6.507 -6.442 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.879 3.676 -5.573 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -7.928 4.009 -6.792 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -7.135 5.006 -7.996 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -6.855 1.519 -6.611 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -6.696 4.051 -10.035 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -6.536 -0.444 -8.050 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -6.385 2.088 -11.475 1.00 0.00 H new ATOM 0 HZ PHE A 52 -6.305 -0.164 -10.486 1.00 0.00 H new ATOM 827 N GLY A 53 -3.868 3.176 -6.898 1.00 0.00 N ATOM 828 CA GLY A 53 -2.601 2.928 -7.549 1.00 0.00 C ATOM 829 C GLY A 53 -1.941 1.685 -7.013 1.00 0.00 C ATOM 830 O GLY A 53 -2.615 0.761 -6.551 1.00 0.00 O ATOM 0 H GLY A 53 -4.208 2.405 -6.323 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -2.756 2.825 -8.623 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -1.942 3.784 -7.403 1.00 0.00 H new ATOM 834 N THR A 54 -0.628 1.672 -7.049 1.00 0.00 N ATOM 835 CA THR A 54 0.136 0.550 -6.552 1.00 0.00 C ATOM 836 C THR A 54 0.790 0.907 -5.228 1.00 0.00 C ATOM 837 O THR A 54 1.259 2.024 -5.031 1.00 0.00 O ATOM 838 CB THR A 54 1.211 0.118 -7.571 1.00 0.00 C ATOM 839 OG1 THR A 54 2.124 -0.826 -6.991 1.00 0.00 O ATOM 840 CG2 THR A 54 1.970 1.324 -8.087 1.00 0.00 C ATOM 0 H THR A 54 -0.062 2.434 -7.421 1.00 0.00 H new ATOM 0 HA THR A 54 -0.548 -0.285 -6.400 1.00 0.00 H new ATOM 0 HB THR A 54 0.703 -0.364 -8.406 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.794 -1.085 -7.658 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.724 1.000 -8.804 1.00 0.00 H new ATOM 0 HG22 THR A 54 1.276 2.009 -8.574 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.456 1.832 -7.254 1.00 0.00 H new ATOM 848 N PHE A 55 0.797 -0.036 -4.317 1.00 0.00 N ATOM 849 CA PHE A 55 1.411 0.170 -3.025 1.00 0.00 C ATOM 850 C PHE A 55 2.196 -1.068 -2.626 1.00 0.00 C ATOM 851 O PHE A 55 1.763 -2.197 -2.857 1.00 0.00 O ATOM 852 CB PHE A 55 0.356 0.489 -1.956 1.00 0.00 C ATOM 853 CG PHE A 55 -0.529 -0.678 -1.607 1.00 0.00 C ATOM 854 CD1 PHE A 55 -1.522 -1.091 -2.475 1.00 0.00 C ATOM 855 CD2 PHE A 55 -0.363 -1.362 -0.412 1.00 0.00 C ATOM 856 CE1 PHE A 55 -2.333 -2.165 -2.162 1.00 0.00 C ATOM 857 CE2 PHE A 55 -1.172 -2.437 -0.094 1.00 0.00 C ATOM 858 CZ PHE A 55 -2.158 -2.838 -0.970 1.00 0.00 C ATOM 0 H PHE A 55 0.382 -0.959 -4.446 1.00 0.00 H new ATOM 0 HA PHE A 55 2.087 1.022 -3.099 1.00 0.00 H new ATOM 0 HB2 PHE A 55 0.860 0.833 -1.053 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -0.266 1.312 -2.307 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -1.666 -0.568 -3.409 1.00 0.00 H new ATOM 0 HD2 PHE A 55 0.407 -1.051 0.278 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -3.104 -2.478 -2.850 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -1.032 -2.962 0.839 1.00 0.00 H new ATOM 0 HZ PHE A 55 -2.792 -3.677 -0.724 1.00 0.00 H new ATOM 868 N PRO A 56 3.378 -0.872 -2.061 1.00 0.00 N ATOM 869 CA PRO A 56 4.179 -1.964 -1.531 1.00 0.00 C ATOM 870 C PRO A 56 3.467 -2.669 -0.383 1.00 0.00 C ATOM 871 O PRO A 56 3.366 -2.127 0.720 1.00 0.00 O ATOM 872 CB PRO A 56 5.453 -1.278 -1.034 1.00 0.00 C ATOM 873 CG PRO A 56 5.474 0.050 -1.712 1.00 0.00 C ATOM 874 CD PRO A 56 4.036 0.428 -1.916 1.00 0.00 C ATOM 0 HA PRO A 56 4.373 -2.734 -2.277 1.00 0.00 H new ATOM 0 HB2 PRO A 56 5.442 -1.166 0.050 1.00 0.00 H new ATOM 0 HB3 PRO A 56 6.338 -1.862 -1.285 1.00 0.00 H new ATOM 0 HG2 PRO A 56 5.991 0.792 -1.103 1.00 0.00 H new ATOM 0 HG3 PRO A 56 6.003 -0.005 -2.664 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.641 0.989 -1.069 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.903 1.050 -2.801 1.00 0.00 H new ATOM 882 N GLY A 57 2.989 -3.885 -0.640 1.00 0.00 N ATOM 883 CA GLY A 57 2.272 -4.642 0.379 1.00 0.00 C ATOM 884 C GLY A 57 3.210 -5.228 1.417 1.00 0.00 C ATOM 885 O GLY A 57 2.911 -6.241 2.047 1.00 0.00 O ATOM 0 H GLY A 57 3.085 -4.362 -1.537 1.00 0.00 H new ATOM 0 HA2 GLY A 57 1.548 -3.992 0.871 1.00 0.00 H new ATOM 0 HA3 GLY A 57 1.709 -5.446 -0.096 1.00 0.00 H new ATOM 889 N ASN A 58 4.344 -4.571 1.581 1.00 0.00 N ATOM 890 CA ASN A 58 5.336 -4.942 2.569 1.00 0.00 C ATOM 891 C ASN A 58 5.152 -4.067 3.804 1.00 0.00 C ATOM 892 O ASN A 58 5.785 -4.265 4.837 1.00 0.00 O ATOM 893 CB ASN A 58 6.734 -4.745 1.973 1.00 0.00 C ATOM 894 CG ASN A 58 7.828 -5.413 2.787 1.00 0.00 C ATOM 895 OD1 ASN A 58 8.128 -6.588 2.586 1.00 0.00 O ATOM 896 ND2 ASN A 58 8.447 -4.669 3.690 1.00 0.00 N ATOM 0 H ASN A 58 4.603 -3.756 1.025 1.00 0.00 H new ATOM 0 HA ASN A 58 5.220 -5.988 2.854 1.00 0.00 H new ATOM 0 HB2 ASN A 58 6.749 -5.143 0.959 1.00 0.00 H new ATOM 0 HB3 ASN A 58 6.944 -3.678 1.900 1.00 0.00 H new ATOM 0 HD21 ASN A 58 9.202 -5.067 4.248 1.00 0.00 H new ATOM 0 HD22 ASN A 58 8.169 -3.697 3.828 1.00 0.00 H new ATOM 903 N TYR A 59 4.269 -3.083 3.677 1.00 0.00 N ATOM 904 CA TYR A 59 3.984 -2.154 4.760 1.00 0.00 C ATOM 905 C TYR A 59 2.537 -2.273 5.196 1.00 0.00 C ATOM 906 O TYR A 59 1.984 -1.341 5.773 1.00 0.00 O ATOM 907 CB TYR A 59 4.242 -0.709 4.323 1.00 0.00 C ATOM 908 CG TYR A 59 5.629 -0.450 3.786 1.00 0.00 C ATOM 909 CD1 TYR A 59 6.717 -0.333 4.638 1.00 0.00 C ATOM 910 CD2 TYR A 59 5.845 -0.310 2.422 1.00 0.00 C ATOM 911 CE1 TYR A 59 7.984 -0.085 4.146 1.00 0.00 C ATOM 912 CE2 TYR A 59 7.107 -0.060 1.922 1.00 0.00 C ATOM 913 CZ TYR A 59 8.173 0.052 2.788 1.00 0.00 C ATOM 914 OH TYR A 59 9.433 0.304 2.296 1.00 0.00 O ATOM 0 H TYR A 59 3.735 -2.909 2.826 1.00 0.00 H new ATOM 0 HA TYR A 59 4.644 -2.407 5.590 1.00 0.00 H new ATOM 0 HB2 TYR A 59 3.515 -0.440 3.557 1.00 0.00 H new ATOM 0 HB3 TYR A 59 4.068 -0.050 5.174 1.00 0.00 H new ATOM 0 HD1 TYR A 59 6.572 -0.437 5.703 1.00 0.00 H new ATOM 0 HD2 TYR A 59 5.012 -0.398 1.741 1.00 0.00 H new ATOM 0 HE1 TYR A 59 8.822 0.001 4.822 1.00 0.00 H new ATOM 0 HE2 TYR A 59 7.258 0.047 0.858 1.00 0.00 H new ATOM 0 HH TYR A 59 9.395 0.372 1.319 1.00 0.00 H new ATOM 924 N VAL A 60 1.923 -3.411 4.920 1.00 0.00 N ATOM 925 CA VAL A 60 0.521 -3.613 5.246 1.00 0.00 C ATOM 926 C VAL A 60 0.294 -5.028 5.771 1.00 0.00 C ATOM 927 O VAL A 60 1.063 -5.943 5.475 1.00 0.00 O ATOM 928 CB VAL A 60 -0.407 -3.334 4.035 1.00 0.00 C ATOM 929 CG1 VAL A 60 -0.375 -1.856 3.657 1.00 0.00 C ATOM 930 CG2 VAL A 60 -0.010 -4.195 2.850 1.00 0.00 C ATOM 0 H VAL A 60 2.373 -4.209 4.471 1.00 0.00 H new ATOM 0 HA VAL A 60 0.265 -2.896 6.026 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.427 -3.590 4.322 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -1.033 -1.684 2.805 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -0.712 -1.257 4.503 1.00 0.00 H new ATOM 0 HG13 VAL A 60 0.643 -1.570 3.392 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -0.672 -3.985 2.010 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.018 -3.971 2.566 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.091 -5.247 3.122 1.00 0.00 H new ATOM 940 N LYS A 61 -0.759 -5.185 6.553 1.00 0.00 N ATOM 941 CA LYS A 61 -1.067 -6.450 7.219 1.00 0.00 C ATOM 942 C LYS A 61 -2.455 -6.945 6.844 1.00 0.00 C ATOM 943 O LYS A 61 -3.404 -6.161 6.786 1.00 0.00 O ATOM 944 CB LYS A 61 -0.969 -6.300 8.745 1.00 0.00 C ATOM 945 CG LYS A 61 -1.105 -4.868 9.241 1.00 0.00 C ATOM 946 CD LYS A 61 -1.344 -4.768 10.746 1.00 0.00 C ATOM 947 CE LYS A 61 -0.207 -5.336 11.587 1.00 0.00 C ATOM 948 NZ LYS A 61 -0.146 -6.820 11.566 1.00 0.00 N ATOM 0 H LYS A 61 -1.429 -4.441 6.748 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.333 -7.183 6.884 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -1.745 -6.909 9.209 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -0.010 -6.698 9.077 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -0.200 -4.316 8.987 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -1.930 -4.386 8.717 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -1.493 -3.722 11.012 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -2.266 -5.295 10.994 1.00 0.00 H new ATOM 0 HE2 LYS A 61 0.739 -4.935 11.224 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -0.322 -4.998 12.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 0.033 -7.174 12.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -1.050 -7.200 11.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 0.622 -7.127 10.936 1.00 0.00 H new ATOM 962 N PRO A 62 -2.579 -8.256 6.582 1.00 0.00 N ATOM 963 CA PRO A 62 -3.845 -8.885 6.188 1.00 0.00 C ATOM 964 C PRO A 62 -4.924 -8.764 7.258 1.00 0.00 C ATOM 965 O PRO A 62 -4.779 -9.277 8.373 1.00 0.00 O ATOM 966 CB PRO A 62 -3.475 -10.356 5.970 1.00 0.00 C ATOM 967 CG PRO A 62 -1.994 -10.370 5.808 1.00 0.00 C ATOM 968 CD PRO A 62 -1.480 -9.235 6.644 1.00 0.00 C ATOM 0 HA PRO A 62 -4.267 -8.404 5.306 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -3.784 -10.969 6.817 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -3.971 -10.759 5.087 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -1.574 -11.320 6.138 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -1.714 -10.243 4.762 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -1.275 -9.548 7.668 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -0.552 -8.826 6.244 1.00 0.00 H new ATOM 976 N LEU A 63 -6.004 -8.078 6.913 1.00 0.00 N ATOM 977 CA LEU A 63 -7.125 -7.899 7.821 1.00 0.00 C ATOM 978 C LEU A 63 -8.227 -8.906 7.521 1.00 0.00 C ATOM 979 O LEU A 63 -8.028 -9.868 6.773 1.00 0.00 O ATOM 980 CB LEU A 63 -7.692 -6.483 7.688 1.00 0.00 C ATOM 981 CG LEU A 63 -6.723 -5.350 8.007 1.00 0.00 C ATOM 982 CD1 LEU A 63 -7.394 -4.012 7.741 1.00 0.00 C ATOM 983 CD2 LEU A 63 -6.250 -5.438 9.452 1.00 0.00 C ATOM 0 H LEU A 63 -6.127 -7.633 6.003 1.00 0.00 H new ATOM 0 HA LEU A 63 -6.764 -8.056 8.837 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -8.054 -6.351 6.668 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -8.556 -6.394 8.347 1.00 0.00 H new ATOM 0 HG LEU A 63 -5.848 -5.440 7.363 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -6.699 -3.204 7.970 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -7.686 -3.953 6.692 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -8.279 -3.918 8.370 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.559 -4.621 9.659 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.108 -5.367 10.121 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -5.744 -6.390 9.612 1.00 0.00 H new