USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 494 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 7 GLN : amide:sc= -0.175 K(o=0.066,f=-1.3) USER MOD Set 1.2: A 31 SER OG : rot -83:sc= 0.242 USER MOD Single : A 4 THR OG1 : rot 1:sc= 0.573 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 180:sc= -0.833 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= -0.0264 X(o=-0.026,f=-0.19) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot -149:sc= 1.41 USER MOD ----------------------------------------------------------------- ATOM 28 N LEU A 3 7.178 -1.612 -1.427 1.00 0.00 N ATOM 29 CA LEU A 3 6.137 -0.674 -1.041 1.00 0.00 C ATOM 30 C LEU A 3 5.909 -0.765 0.469 1.00 0.00 C ATOM 31 O LEU A 3 6.542 -1.571 1.149 1.00 0.00 O ATOM 32 CB LEU A 3 4.872 -0.908 -1.869 1.00 0.00 C ATOM 33 CG LEU A 3 4.955 -0.516 -3.346 1.00 0.00 C ATOM 34 CD1 LEU A 3 3.892 -1.248 -4.168 1.00 0.00 C ATOM 35 CD2 LEU A 3 4.866 1.002 -3.516 1.00 0.00 C ATOM 0 HA LEU A 3 6.447 0.349 -1.256 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.612 -1.965 -1.808 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.054 -0.352 -1.411 1.00 0.00 H new ATOM 0 HG LEU A 3 5.928 -0.826 -3.728 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.973 -0.952 -5.214 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.044 -2.324 -4.083 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.901 -0.991 -3.793 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.927 1.254 -4.575 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.918 1.358 -3.113 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.689 1.477 -2.982 1.00 0.00 H new ATOM 47 N THR A 4 5.003 0.074 0.950 1.00 0.00 N ATOM 48 CA THR A 4 4.683 0.098 2.367 1.00 0.00 C ATOM 49 C THR A 4 3.276 0.657 2.587 1.00 0.00 C ATOM 50 O THR A 4 3.055 1.860 2.463 1.00 0.00 O ATOM 51 CB THR A 4 5.773 0.898 3.083 1.00 0.00 C ATOM 52 OG1 THR A 4 6.898 0.024 3.089 1.00 0.00 O ATOM 53 CG2 THR A 4 5.461 1.115 4.566 1.00 0.00 C ATOM 0 H THR A 4 4.481 0.742 0.383 1.00 0.00 H new ATOM 0 HA THR A 4 4.668 -0.908 2.786 1.00 0.00 H new ATOM 0 HB THR A 4 5.896 1.864 2.593 1.00 0.00 H new ATOM 0 HG1 THR A 4 6.665 -0.812 2.634 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.266 1.688 5.027 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.524 1.662 4.664 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.371 0.150 5.064 1.00 0.00 H new ATOM 61 N LEU A 5 2.360 -0.245 2.909 1.00 0.00 N ATOM 62 CA LEU A 5 0.980 0.142 3.148 1.00 0.00 C ATOM 63 C LEU A 5 0.656 -0.027 4.633 1.00 0.00 C ATOM 64 O LEU A 5 0.601 -1.149 5.136 1.00 0.00 O ATOM 65 CB LEU A 5 0.039 -0.630 2.221 1.00 0.00 C ATOM 66 CG LEU A 5 -1.443 -0.613 2.603 1.00 0.00 C ATOM 67 CD1 LEU A 5 -2.147 0.610 2.011 1.00 0.00 C ATOM 68 CD2 LEU A 5 -2.128 -1.920 2.201 1.00 0.00 C ATOM 0 H LEU A 5 2.547 -1.243 3.010 1.00 0.00 H new ATOM 0 HA LEU A 5 0.833 1.195 2.908 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.139 -0.224 1.214 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.371 -1.667 2.181 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.516 -0.533 3.688 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.199 0.598 2.297 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.678 1.518 2.389 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.066 0.586 0.924 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.180 -1.881 2.484 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.047 -2.057 1.123 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.646 -2.755 2.710 1.00 0.00 H new ATOM 80 N TYR A 6 0.451 1.102 5.294 1.00 0.00 N ATOM 81 CA TYR A 6 0.134 1.093 6.712 1.00 0.00 C ATOM 82 C TYR A 6 -1.278 0.557 6.955 1.00 0.00 C ATOM 83 O TYR A 6 -2.215 0.923 6.246 1.00 0.00 O ATOM 84 CB TYR A 6 0.200 2.552 7.169 1.00 0.00 C ATOM 85 CG TYR A 6 1.622 3.084 7.348 1.00 0.00 C ATOM 86 CD1 TYR A 6 2.354 2.737 8.466 1.00 0.00 C ATOM 87 CD2 TYR A 6 2.175 3.913 6.392 1.00 0.00 C ATOM 88 CE1 TYR A 6 3.693 3.238 8.635 1.00 0.00 C ATOM 89 CE2 TYR A 6 3.514 4.414 6.561 1.00 0.00 C ATOM 90 CZ TYR A 6 4.207 4.052 7.674 1.00 0.00 C ATOM 91 OH TYR A 6 5.472 4.526 7.833 1.00 0.00 O ATOM 0 H TYR A 6 0.498 2.030 4.874 1.00 0.00 H new ATOM 0 HA TYR A 6 0.829 0.453 7.256 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.321 3.174 6.441 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.335 2.651 8.113 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.922 2.089 9.214 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.603 4.186 5.517 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.276 2.974 9.505 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.958 5.063 5.821 1.00 0.00 H new ATOM 0 HH TYR A 6 5.707 5.093 7.069 1.00 0.00 H new ATOM 101 N GLN A 7 -1.387 -0.300 7.959 1.00 0.00 N ATOM 102 CA GLN A 7 -2.670 -0.889 8.304 1.00 0.00 C ATOM 103 C GLN A 7 -2.606 -1.523 9.695 1.00 0.00 C ATOM 104 O GLN A 7 -1.587 -2.102 10.071 1.00 0.00 O ATOM 105 CB GLN A 7 -3.103 -1.914 7.254 1.00 0.00 C ATOM 106 CG GLN A 7 -2.191 -3.143 7.279 1.00 0.00 C ATOM 107 CD GLN A 7 -2.280 -3.919 5.963 1.00 0.00 C ATOM 108 OE1 GLN A 7 -1.748 -3.520 4.940 1.00 0.00 O ATOM 109 NE2 GLN A 7 -2.982 -5.046 6.045 1.00 0.00 N ATOM 0 H GLN A 7 -0.608 -0.601 8.545 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.419 -0.097 8.321 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.133 -2.217 7.440 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.078 -1.458 6.264 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.161 -2.832 7.453 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.473 -3.792 8.108 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.401 -5.322 6.933 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.101 -5.634 5.220 1.00 0.00 H new ATOM 118 N ARG A 8 -3.706 -1.393 10.421 1.00 0.00 N ATOM 119 CA ARG A 8 -3.788 -1.946 11.762 1.00 0.00 C ATOM 120 C ARG A 8 -4.253 -3.402 11.709 1.00 0.00 C ATOM 121 O ARG A 8 -4.443 -3.958 10.628 1.00 0.00 O ATOM 122 CB ARG A 8 -4.755 -1.140 12.632 1.00 0.00 C ATOM 123 CG ARG A 8 -6.178 -1.206 12.076 1.00 0.00 C ATOM 124 CD ARG A 8 -7.211 -1.030 13.190 1.00 0.00 C ATOM 125 NE ARG A 8 -7.572 0.400 13.324 1.00 0.00 N ATOM 126 CZ ARG A 8 -8.251 0.909 14.361 1.00 0.00 C ATOM 127 NH1 ARG A 8 -8.647 0.109 15.361 1.00 0.00 N ATOM 128 NH2 ARG A 8 -8.534 2.218 14.399 1.00 0.00 N ATOM 0 H ARG A 8 -4.549 -0.912 10.106 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.792 -1.895 12.203 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.741 -1.526 13.651 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.427 -0.102 12.680 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.314 -0.430 11.323 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.334 -2.163 11.579 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.101 -1.619 12.968 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.809 -1.402 14.132 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.286 1.037 12.581 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.431 -0.888 15.333 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.164 0.497 16.150 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.233 2.827 13.638 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.051 2.605 15.188 1.00 0.00 H new ATOM 194 N LEU A 13 -11.191 0.007 6.025 1.00 0.00 N ATOM 195 CA LEU A 13 -10.581 1.053 5.223 1.00 0.00 C ATOM 196 C LEU A 13 -9.309 0.511 4.568 1.00 0.00 C ATOM 197 O LEU A 13 -9.017 0.826 3.415 1.00 0.00 O ATOM 198 CB LEU A 13 -10.351 2.310 6.065 1.00 0.00 C ATOM 199 CG LEU A 13 -10.190 3.618 5.287 1.00 0.00 C ATOM 200 CD1 LEU A 13 -11.526 4.073 4.698 1.00 0.00 C ATOM 201 CD2 LEU A 13 -9.550 4.699 6.161 1.00 0.00 C ATOM 0 HA LEU A 13 -11.251 1.355 4.418 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.189 2.421 6.753 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -9.458 2.159 6.671 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.515 3.438 4.451 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -11.384 5.005 4.150 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -11.904 3.308 4.020 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.243 4.231 5.503 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.447 5.619 5.585 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -10.181 4.884 7.030 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.566 4.365 6.491 1.00 0.00 H new ATOM 213 N CYS A 14 -8.586 -0.296 5.331 1.00 0.00 N ATOM 214 CA CYS A 14 -7.352 -0.885 4.840 1.00 0.00 C ATOM 215 C CYS A 14 -7.711 -2.007 3.863 1.00 0.00 C ATOM 216 O CYS A 14 -7.037 -2.193 2.852 1.00 0.00 O ATOM 217 CB CYS A 14 -6.469 -1.385 5.985 1.00 0.00 C ATOM 218 SG CYS A 14 -7.141 -2.950 6.655 1.00 0.00 S ATOM 0 H CYS A 14 -8.832 -0.556 6.286 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.765 -0.127 4.321 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.450 -1.540 5.629 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.421 -0.633 6.773 1.00 0.00 H new ATOM 0 HG CYS A 14 -6.383 -3.368 7.625 1.00 0.00 H new ATOM 224 N ASP A 15 -8.772 -2.725 4.201 1.00 0.00 N ATOM 225 CA ASP A 15 -9.229 -3.823 3.367 1.00 0.00 C ATOM 226 C ASP A 15 -9.450 -3.317 1.940 1.00 0.00 C ATOM 227 O ASP A 15 -8.891 -3.862 0.990 1.00 0.00 O ATOM 228 CB ASP A 15 -10.554 -4.390 3.879 1.00 0.00 C ATOM 229 CG ASP A 15 -10.615 -5.916 3.967 1.00 0.00 C ATOM 230 OD1 ASP A 15 -9.780 -6.557 3.293 1.00 0.00 O ATOM 231 OD2 ASP A 15 -11.495 -6.407 4.707 1.00 0.00 O ATOM 0 H ASP A 15 -9.328 -2.568 5.041 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.469 -4.604 3.393 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -10.751 -3.976 4.868 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -11.355 -4.047 3.225 1.00 0.00 H new ATOM 236 N GLN A 16 -10.267 -2.279 1.835 1.00 0.00 N ATOM 237 CA GLN A 16 -10.569 -1.693 0.541 1.00 0.00 C ATOM 238 C GLN A 16 -9.284 -1.216 -0.139 1.00 0.00 C ATOM 239 O GLN A 16 -9.236 -1.085 -1.362 1.00 0.00 O ATOM 240 CB GLN A 16 -11.574 -0.547 0.679 1.00 0.00 C ATOM 241 CG GLN A 16 -12.995 -1.024 0.377 1.00 0.00 C ATOM 242 CD GLN A 16 -13.711 -0.054 -0.566 1.00 0.00 C ATOM 243 OE1 GLN A 16 -14.007 -0.363 -1.708 1.00 0.00 O ATOM 244 NE2 GLN A 16 -13.972 1.132 -0.024 1.00 0.00 N ATOM 0 H GLN A 16 -10.729 -1.829 2.625 1.00 0.00 H new ATOM 0 HA GLN A 16 -11.025 -2.460 -0.085 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -11.530 -0.140 1.689 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.305 0.261 -0.002 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -12.961 -2.016 -0.073 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -13.557 -1.115 1.306 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -13.696 1.324 0.939 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -14.448 1.849 -0.571 1.00 0.00 H new ATOM 253 N ALA A 17 -8.274 -0.970 0.682 1.00 0.00 N ATOM 254 CA ALA A 17 -6.992 -0.512 0.175 1.00 0.00 C ATOM 255 C ALA A 17 -6.249 -1.688 -0.462 1.00 0.00 C ATOM 256 O ALA A 17 -5.772 -1.588 -1.591 1.00 0.00 O ATOM 257 CB ALA A 17 -6.196 0.135 1.310 1.00 0.00 C ATOM 0 H ALA A 17 -8.318 -1.079 1.695 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.133 0.244 -0.597 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.234 0.479 0.930 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.753 0.983 1.708 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.033 -0.595 2.102 1.00 0.00 H new ATOM 263 N VAL A 18 -6.175 -2.776 0.291 1.00 0.00 N ATOM 264 CA VAL A 18 -5.499 -3.971 -0.186 1.00 0.00 C ATOM 265 C VAL A 18 -6.172 -4.454 -1.472 1.00 0.00 C ATOM 266 O VAL A 18 -5.504 -4.951 -2.378 1.00 0.00 O ATOM 267 CB VAL A 18 -5.478 -5.034 0.914 1.00 0.00 C ATOM 268 CG1 VAL A 18 -4.841 -6.331 0.411 1.00 0.00 C ATOM 269 CG2 VAL A 18 -4.759 -4.519 2.162 1.00 0.00 C ATOM 0 H VAL A 18 -6.572 -2.855 1.227 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.459 -3.751 -0.427 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.510 -5.251 1.188 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.839 -7.070 1.212 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.414 -6.714 -0.434 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.816 -6.135 0.096 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.759 -5.295 2.928 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.731 -4.259 1.909 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.274 -3.636 2.540 1.00 0.00 H new ATOM 279 N GLU A 19 -7.486 -4.291 -1.511 1.00 0.00 N ATOM 280 CA GLU A 19 -8.257 -4.705 -2.672 1.00 0.00 C ATOM 281 C GLU A 19 -7.773 -3.966 -3.921 1.00 0.00 C ATOM 282 O GLU A 19 -7.489 -4.589 -4.944 1.00 0.00 O ATOM 283 CB GLU A 19 -9.753 -4.478 -2.446 1.00 0.00 C ATOM 284 CG GLU A 19 -10.545 -5.765 -2.681 1.00 0.00 C ATOM 285 CD GLU A 19 -11.736 -5.859 -1.725 1.00 0.00 C ATOM 286 OE1 GLU A 19 -11.502 -6.263 -0.565 1.00 0.00 O ATOM 287 OE2 GLU A 19 -12.852 -5.524 -2.175 1.00 0.00 O ATOM 0 H GLU A 19 -8.037 -3.878 -0.758 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.104 -5.774 -2.823 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.921 -4.124 -1.429 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.112 -3.698 -3.118 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.898 -5.796 -3.712 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.893 -6.628 -2.542 1.00 0.00 H new ATOM 294 N ALA A 20 -7.693 -2.650 -3.798 1.00 0.00 N ATOM 295 CA ALA A 20 -7.248 -1.820 -4.904 1.00 0.00 C ATOM 296 C ALA A 20 -5.837 -2.243 -5.318 1.00 0.00 C ATOM 297 O ALA A 20 -5.515 -2.265 -6.505 1.00 0.00 O ATOM 298 CB ALA A 20 -7.320 -0.346 -4.499 1.00 0.00 C ATOM 0 H ALA A 20 -7.929 -2.137 -2.948 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.899 -1.952 -5.768 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.986 0.276 -5.329 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.348 -0.089 -4.243 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.677 -0.174 -3.635 1.00 0.00 H new ATOM 304 N LEU A 21 -5.034 -2.568 -4.317 1.00 0.00 N ATOM 305 CA LEU A 21 -3.665 -2.989 -4.562 1.00 0.00 C ATOM 306 C LEU A 21 -3.673 -4.298 -5.354 1.00 0.00 C ATOM 307 O LEU A 21 -3.104 -4.373 -6.442 1.00 0.00 O ATOM 308 CB LEU A 21 -2.886 -3.071 -3.247 1.00 0.00 C ATOM 309 CG LEU A 21 -1.916 -1.920 -2.970 1.00 0.00 C ATOM 310 CD1 LEU A 21 -1.629 -1.794 -1.473 1.00 0.00 C ATOM 311 CD2 LEU A 21 -0.632 -2.076 -3.789 1.00 0.00 C ATOM 0 H LEU A 21 -5.305 -2.548 -3.334 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.142 -2.251 -5.170 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.601 -3.123 -2.426 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.323 -4.004 -3.238 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.389 -0.990 -3.287 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.937 -0.969 -1.303 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.560 -1.603 -0.939 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.185 -2.720 -1.108 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.040 -1.245 -3.574 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.144 -3.015 -3.526 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.876 -2.079 -4.851 1.00 0.00 H new ATOM 323 N ALA A 22 -4.323 -5.298 -4.777 1.00 0.00 N ATOM 324 CA ALA A 22 -4.412 -6.600 -5.416 1.00 0.00 C ATOM 325 C ALA A 22 -4.995 -6.436 -6.821 1.00 0.00 C ATOM 326 O ALA A 22 -4.500 -7.032 -7.776 1.00 0.00 O ATOM 327 CB ALA A 22 -5.248 -7.540 -4.544 1.00 0.00 C ATOM 0 H ALA A 22 -4.793 -5.233 -3.874 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.422 -7.045 -5.520 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.315 -8.517 -5.023 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.776 -7.646 -3.567 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.249 -7.127 -4.420 1.00 0.00 H new ATOM 333 N GLN A 23 -6.039 -5.624 -6.902 1.00 0.00 N ATOM 334 CA GLN A 23 -6.694 -5.373 -8.175 1.00 0.00 C ATOM 335 C GLN A 23 -5.688 -4.830 -9.192 1.00 0.00 C ATOM 336 O GLN A 23 -5.679 -5.252 -10.347 1.00 0.00 O ATOM 337 CB GLN A 23 -7.874 -4.413 -8.004 1.00 0.00 C ATOM 338 CG GLN A 23 -9.132 -5.164 -7.564 1.00 0.00 C ATOM 339 CD GLN A 23 -10.325 -4.804 -8.452 1.00 0.00 C ATOM 340 OE1 GLN A 23 -10.246 -4.799 -9.670 1.00 0.00 O ATOM 341 NE2 GLN A 23 -11.430 -4.503 -7.777 1.00 0.00 N ATOM 0 H GLN A 23 -6.447 -5.132 -6.107 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.087 -6.317 -8.552 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.624 -3.651 -7.265 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.065 -3.895 -8.944 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.953 -6.238 -7.608 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -9.360 -4.921 -6.526 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -11.427 -4.527 -6.757 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -12.281 -4.248 -8.279 1.00 0.00 H new ATOM 350 N ALA A 24 -4.866 -3.902 -8.726 1.00 0.00 N ATOM 351 CA ALA A 24 -3.859 -3.297 -9.580 1.00 0.00 C ATOM 352 C ALA A 24 -2.706 -4.283 -9.779 1.00 0.00 C ATOM 353 O ALA A 24 -1.844 -4.073 -10.632 1.00 0.00 O ATOM 354 CB ALA A 24 -3.396 -1.974 -8.967 1.00 0.00 C ATOM 0 H ALA A 24 -4.877 -3.554 -7.767 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.274 -3.073 -10.563 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.640 -1.521 -9.608 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.246 -1.298 -8.875 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.971 -2.159 -7.981 1.00 0.00 H new ATOM 360 N ARG A 25 -2.726 -5.337 -8.977 1.00 0.00 N ATOM 361 CA ARG A 25 -1.693 -6.356 -9.054 1.00 0.00 C ATOM 362 C ARG A 25 -0.321 -5.744 -8.763 1.00 0.00 C ATOM 363 O ARG A 25 0.666 -6.089 -9.410 1.00 0.00 O ATOM 364 CB ARG A 25 -1.668 -7.012 -10.436 1.00 0.00 C ATOM 365 CG ARG A 25 -2.568 -8.249 -10.471 1.00 0.00 C ATOM 366 CD ARG A 25 -1.739 -9.526 -10.631 1.00 0.00 C ATOM 367 NE ARG A 25 -2.430 -10.467 -11.541 1.00 0.00 N ATOM 368 CZ ARG A 25 -2.031 -11.727 -11.761 1.00 0.00 C ATOM 369 NH1 ARG A 25 -0.944 -12.204 -11.140 1.00 0.00 N ATOM 370 NH2 ARG A 25 -2.719 -12.509 -12.604 1.00 0.00 N ATOM 0 H ARG A 25 -3.441 -5.508 -8.270 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.921 -7.117 -8.307 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.998 -6.296 -11.189 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.646 -7.294 -10.691 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.153 -8.304 -9.553 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.276 -8.165 -11.296 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.753 -9.282 -11.027 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.585 -9.994 -9.659 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.261 -10.136 -12.031 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.420 -11.608 -10.499 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.641 -13.163 -11.308 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.546 -12.145 -13.078 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.416 -13.468 -12.772 1.00 0.00 H new ATOM 384 N ALA A 26 -0.304 -4.846 -7.789 1.00 0.00 N ATOM 385 CA ALA A 26 0.931 -4.182 -7.405 1.00 0.00 C ATOM 386 C ALA A 26 2.026 -5.231 -7.201 1.00 0.00 C ATOM 387 O ALA A 26 3.128 -5.093 -7.730 1.00 0.00 O ATOM 388 CB ALA A 26 0.689 -3.340 -6.151 1.00 0.00 C ATOM 0 H ALA A 26 -1.125 -4.563 -7.254 1.00 0.00 H new ATOM 0 HA ALA A 26 1.265 -3.506 -8.192 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.615 -2.842 -5.863 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.076 -2.592 -6.357 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.356 -3.985 -5.338 1.00 0.00 H new ATOM 394 N GLY A 27 1.685 -6.255 -6.433 1.00 0.00 N ATOM 395 CA GLY A 27 2.626 -7.326 -6.152 1.00 0.00 C ATOM 396 C GLY A 27 2.786 -7.534 -4.645 1.00 0.00 C ATOM 397 O GLY A 27 1.809 -7.479 -3.900 1.00 0.00 O ATOM 0 H GLY A 27 0.770 -6.366 -5.996 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.280 -8.250 -6.615 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.594 -7.090 -6.595 1.00 0.00 H new ATOM 401 N ALA A 28 4.025 -7.770 -4.241 1.00 0.00 N ATOM 402 CA ALA A 28 4.326 -7.987 -2.836 1.00 0.00 C ATOM 403 C ALA A 28 4.831 -6.681 -2.219 1.00 0.00 C ATOM 404 O ALA A 28 5.357 -5.820 -2.923 1.00 0.00 O ATOM 405 CB ALA A 28 5.339 -9.125 -2.701 1.00 0.00 C ATOM 0 H ALA A 28 4.833 -7.816 -4.862 1.00 0.00 H new ATOM 0 HA ALA A 28 3.429 -8.283 -2.293 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.565 -9.288 -1.647 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.921 -10.037 -3.128 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.254 -8.862 -3.232 1.00 0.00 H new ATOM 411 N PHE A 29 4.652 -6.574 -0.911 1.00 0.00 N ATOM 412 CA PHE A 29 5.083 -5.387 -0.191 1.00 0.00 C ATOM 413 C PHE A 29 5.180 -5.662 1.311 1.00 0.00 C ATOM 414 O PHE A 29 4.951 -6.785 1.756 1.00 0.00 O ATOM 415 CB PHE A 29 4.025 -4.309 -0.433 1.00 0.00 C ATOM 416 CG PHE A 29 2.601 -4.745 -0.086 1.00 0.00 C ATOM 417 CD1 PHE A 29 2.133 -4.593 1.182 1.00 0.00 C ATOM 418 CD2 PHE A 29 1.802 -5.285 -1.045 1.00 0.00 C ATOM 419 CE1 PHE A 29 0.811 -4.998 1.505 1.00 0.00 C ATOM 420 CE2 PHE A 29 0.480 -5.691 -0.722 1.00 0.00 C ATOM 421 CZ PHE A 29 0.012 -5.538 0.546 1.00 0.00 C ATOM 0 H PHE A 29 4.214 -7.290 -0.331 1.00 0.00 H new ATOM 0 HA PHE A 29 6.068 -5.077 -0.540 1.00 0.00 H new ATOM 0 HB2 PHE A 29 4.278 -3.428 0.157 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.058 -4.011 -1.481 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.767 -4.164 1.944 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.173 -5.405 -2.052 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.440 -4.877 2.512 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.154 -6.121 -1.483 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.994 -5.845 0.791 1.00 0.00 H new ATOM 431 N PHE A 30 5.518 -4.616 2.051 1.00 0.00 N ATOM 432 CA PHE A 30 5.648 -4.730 3.493 1.00 0.00 C ATOM 433 C PHE A 30 4.504 -4.006 4.206 1.00 0.00 C ATOM 434 O PHE A 30 4.181 -2.868 3.871 1.00 0.00 O ATOM 435 CB PHE A 30 6.972 -4.067 3.877 1.00 0.00 C ATOM 436 CG PHE A 30 8.187 -4.629 3.136 1.00 0.00 C ATOM 437 CD1 PHE A 30 8.392 -5.972 3.086 1.00 0.00 C ATOM 438 CD2 PHE A 30 9.062 -3.784 2.527 1.00 0.00 C ATOM 439 CE1 PHE A 30 9.520 -6.493 2.398 1.00 0.00 C ATOM 440 CE2 PHE A 30 10.190 -4.305 1.838 1.00 0.00 C ATOM 441 CZ PHE A 30 10.395 -5.649 1.788 1.00 0.00 C ATOM 0 H PHE A 30 5.706 -3.685 1.678 1.00 0.00 H new ATOM 0 HA PHE A 30 5.618 -5.779 3.787 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.902 -2.997 3.680 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.127 -4.184 4.950 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.697 -6.643 3.569 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.899 -2.717 2.567 1.00 0.00 H new ATOM 0 HE1 PHE A 30 9.683 -7.560 2.359 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.885 -3.634 1.354 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.252 -6.046 1.264 1.00 0.00 H new ATOM 451 N SER A 31 3.922 -4.697 5.175 1.00 0.00 N ATOM 452 CA SER A 31 2.821 -4.134 5.938 1.00 0.00 C ATOM 453 C SER A 31 3.323 -3.639 7.295 1.00 0.00 C ATOM 454 O SER A 31 4.046 -4.350 7.991 1.00 0.00 O ATOM 455 CB SER A 31 1.702 -5.160 6.129 1.00 0.00 C ATOM 456 OG SER A 31 0.790 -5.165 5.034 1.00 0.00 O ATOM 0 H SER A 31 4.192 -5.642 5.449 1.00 0.00 H new ATOM 0 HA SER A 31 2.414 -3.291 5.379 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.136 -6.153 6.244 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.162 -4.940 7.050 1.00 0.00 H new ATOM 0 HG SER A 31 0.133 -4.448 5.152 1.00 0.00 H new ATOM 462 N VAL A 32 2.920 -2.422 7.632 1.00 0.00 N ATOM 463 CA VAL A 32 3.321 -1.823 8.893 1.00 0.00 C ATOM 464 C VAL A 32 2.073 -1.495 9.716 1.00 0.00 C ATOM 465 O VAL A 32 1.094 -0.975 9.185 1.00 0.00 O ATOM 466 CB VAL A 32 4.205 -0.601 8.635 1.00 0.00 C ATOM 467 CG1 VAL A 32 4.616 0.065 9.950 1.00 0.00 C ATOM 468 CG2 VAL A 32 5.432 -0.978 7.804 1.00 0.00 C ATOM 0 H VAL A 32 2.320 -1.835 7.053 1.00 0.00 H new ATOM 0 HA VAL A 32 3.920 -2.523 9.475 1.00 0.00 H new ATOM 0 HB VAL A 32 3.622 0.120 8.062 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.244 0.931 9.739 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.725 0.386 10.489 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.173 -0.647 10.560 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.043 -0.092 7.635 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.018 -1.726 8.338 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.111 -1.385 6.845 1.00 0.00 H new ATOM 478 N PHE A 33 2.149 -1.814 11.000 1.00 0.00 N ATOM 479 CA PHE A 33 1.039 -1.560 11.901 1.00 0.00 C ATOM 480 C PHE A 33 1.232 -0.241 12.651 1.00 0.00 C ATOM 481 O PHE A 33 2.219 -0.066 13.364 1.00 0.00 O ATOM 482 CB PHE A 33 1.011 -2.708 12.912 1.00 0.00 C ATOM 483 CG PHE A 33 1.075 -4.099 12.277 1.00 0.00 C ATOM 484 CD1 PHE A 33 -0.022 -4.616 11.662 1.00 0.00 C ATOM 485 CD2 PHE A 33 2.228 -4.817 12.327 1.00 0.00 C ATOM 486 CE1 PHE A 33 0.037 -5.906 11.072 1.00 0.00 C ATOM 487 CE2 PHE A 33 2.287 -6.108 11.737 1.00 0.00 C ATOM 488 CZ PHE A 33 1.190 -6.625 11.122 1.00 0.00 C ATOM 0 H PHE A 33 2.963 -2.246 11.437 1.00 0.00 H new ATOM 0 HA PHE A 33 0.110 -1.493 11.336 1.00 0.00 H new ATOM 0 HB2 PHE A 33 1.850 -2.594 13.598 1.00 0.00 H new ATOM 0 HB3 PHE A 33 0.100 -2.633 13.506 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.938 -4.045 11.622 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.099 -4.406 12.815 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -0.834 -6.316 10.583 1.00 0.00 H new ATOM 0 HE2 PHE A 33 3.203 -6.679 11.777 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.234 -7.606 10.673 1.00 0.00 H new ATOM 498 N ILE A 34 0.273 0.655 12.465 1.00 0.00 N ATOM 499 CA ILE A 34 0.325 1.953 13.115 1.00 0.00 C ATOM 500 C ILE A 34 -0.107 1.805 14.575 1.00 0.00 C ATOM 501 O ILE A 34 0.213 2.651 15.410 1.00 0.00 O ATOM 502 CB ILE A 34 -0.497 2.978 12.332 1.00 0.00 C ATOM 503 CG1 ILE A 34 -1.996 2.747 12.532 1.00 0.00 C ATOM 504 CG2 ILE A 34 -0.110 2.975 10.851 1.00 0.00 C ATOM 505 CD1 ILE A 34 -2.728 4.070 12.770 1.00 0.00 C ATOM 0 H ILE A 34 -0.544 0.507 11.873 1.00 0.00 H new ATOM 0 HA ILE A 34 1.346 2.335 13.121 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.269 3.969 12.723 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.411 2.250 11.655 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.155 2.082 13.381 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.709 3.713 10.317 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.946 3.224 10.750 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.291 1.986 10.430 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.792 3.877 12.909 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.327 4.552 13.661 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.587 4.724 11.909 1.00 0.00 H new ATOM 517 N ASP A 35 -0.826 0.725 14.840 1.00 0.00 N ATOM 518 CA ASP A 35 -1.305 0.455 16.185 1.00 0.00 C ATOM 519 C ASP A 35 -0.136 0.550 17.167 1.00 0.00 C ATOM 520 O ASP A 35 0.994 0.200 16.828 1.00 0.00 O ATOM 521 CB ASP A 35 -1.896 -0.953 16.288 1.00 0.00 C ATOM 522 CG ASP A 35 -0.866 -2.082 16.366 1.00 0.00 C ATOM 523 OD1 ASP A 35 -0.081 -2.067 17.339 1.00 0.00 O ATOM 524 OD2 ASP A 35 -0.887 -2.934 15.452 1.00 0.00 O ATOM 0 H ASP A 35 -1.089 0.026 14.146 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.077 1.188 16.421 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -2.532 -1.000 17.172 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.538 -1.126 15.424 1.00 0.00 H new ATOM 529 N ASP A 36 -0.447 1.025 18.364 1.00 0.00 N ATOM 530 CA ASP A 36 0.565 1.171 19.397 1.00 0.00 C ATOM 531 C ASP A 36 1.331 2.476 19.174 1.00 0.00 C ATOM 532 O ASP A 36 1.446 3.296 20.084 1.00 0.00 O ATOM 533 CB ASP A 36 1.570 0.018 19.350 1.00 0.00 C ATOM 534 CG ASP A 36 2.082 -0.449 20.714 1.00 0.00 C ATOM 535 OD1 ASP A 36 1.245 -0.522 21.640 1.00 0.00 O ATOM 536 OD2 ASP A 36 3.298 -0.723 20.800 1.00 0.00 O ATOM 0 H ASP A 36 -1.385 1.314 18.642 1.00 0.00 H new ATOM 0 HA ASP A 36 0.062 1.172 20.364 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.106 -0.828 18.844 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.423 0.324 18.744 1.00 0.00 H new ATOM 541 N ASP A 37 1.837 2.628 17.959 1.00 0.00 N ATOM 542 CA ASP A 37 2.589 3.819 17.605 1.00 0.00 C ATOM 543 C ASP A 37 1.645 5.023 17.574 1.00 0.00 C ATOM 544 O ASP A 37 1.048 5.322 16.541 1.00 0.00 O ATOM 545 CB ASP A 37 3.222 3.680 16.219 1.00 0.00 C ATOM 546 CG ASP A 37 4.638 3.099 16.210 1.00 0.00 C ATOM 547 OD1 ASP A 37 5.580 3.897 16.404 1.00 0.00 O ATOM 548 OD2 ASP A 37 4.745 1.870 16.010 1.00 0.00 O ATOM 0 H ASP A 37 1.741 1.945 17.207 1.00 0.00 H new ATOM 0 HA ASP A 37 3.375 3.954 18.348 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.582 3.046 15.606 1.00 0.00 H new ATOM 0 HB3 ASP A 37 3.245 4.662 15.747 1.00 0.00 H new ATOM 553 N ALA A 38 1.540 5.681 18.719 1.00 0.00 N ATOM 554 CA ALA A 38 0.679 6.846 18.836 1.00 0.00 C ATOM 555 C ALA A 38 1.136 7.915 17.842 1.00 0.00 C ATOM 556 O ALA A 38 0.317 8.662 17.308 1.00 0.00 O ATOM 557 CB ALA A 38 0.694 7.349 20.281 1.00 0.00 C ATOM 0 H ALA A 38 2.037 5.430 19.574 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.351 6.588 18.591 1.00 0.00 H new ATOM 0 HB1 ALA A 38 0.048 8.223 20.369 1.00 0.00 H new ATOM 0 HB2 ALA A 38 0.333 6.563 20.944 1.00 0.00 H new ATOM 0 HB3 ALA A 38 1.712 7.620 20.561 1.00 0.00 H new ATOM 563 N ALA A 39 2.442 7.954 17.623 1.00 0.00 N ATOM 564 CA ALA A 39 3.017 8.919 16.702 1.00 0.00 C ATOM 565 C ALA A 39 2.469 8.666 15.296 1.00 0.00 C ATOM 566 O ALA A 39 2.043 9.597 14.615 1.00 0.00 O ATOM 567 CB ALA A 39 4.544 8.831 16.757 1.00 0.00 C ATOM 0 H ALA A 39 3.118 7.333 18.067 1.00 0.00 H new ATOM 0 HA ALA A 39 2.738 9.934 16.987 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.975 9.555 16.066 1.00 0.00 H new ATOM 0 HB2 ALA A 39 4.885 9.048 17.769 1.00 0.00 H new ATOM 0 HB3 ALA A 39 4.861 7.827 16.475 1.00 0.00 H new ATOM 573 N LEU A 40 2.498 7.401 14.903 1.00 0.00 N ATOM 574 CA LEU A 40 2.009 7.013 13.591 1.00 0.00 C ATOM 575 C LEU A 40 0.486 7.155 13.556 1.00 0.00 C ATOM 576 O LEU A 40 -0.087 7.483 12.519 1.00 0.00 O ATOM 577 CB LEU A 40 2.505 5.612 13.227 1.00 0.00 C ATOM 578 CG LEU A 40 4.022 5.417 13.227 1.00 0.00 C ATOM 579 CD1 LEU A 40 4.385 3.947 13.005 1.00 0.00 C ATOM 580 CD2 LEU A 40 4.693 6.334 12.203 1.00 0.00 C ATOM 0 H LEU A 40 2.853 6.631 15.471 1.00 0.00 H new ATOM 0 HA LEU A 40 2.409 7.677 12.824 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.067 4.900 13.927 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.126 5.360 12.237 1.00 0.00 H new ATOM 0 HG LEU A 40 4.403 5.699 14.209 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.469 3.835 13.009 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.955 3.341 13.803 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.990 3.616 12.045 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.771 6.175 12.224 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.312 6.108 11.207 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.475 7.374 12.447 1.00 0.00 H new ATOM 592 N GLU A 41 -0.126 6.901 14.704 1.00 0.00 N ATOM 593 CA GLU A 41 -1.572 6.996 14.818 1.00 0.00 C ATOM 594 C GLU A 41 -2.025 8.445 14.628 1.00 0.00 C ATOM 595 O GLU A 41 -2.974 8.711 13.892 1.00 0.00 O ATOM 596 CB GLU A 41 -2.053 6.442 16.160 1.00 0.00 C ATOM 597 CG GLU A 41 -1.982 4.914 16.180 1.00 0.00 C ATOM 598 CD GLU A 41 -3.372 4.298 16.006 1.00 0.00 C ATOM 599 OE1 GLU A 41 -4.333 4.910 16.521 1.00 0.00 O ATOM 600 OE2 GLU A 41 -3.443 3.230 15.361 1.00 0.00 O ATOM 0 H GLU A 41 0.353 6.630 15.563 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.020 6.390 14.031 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -1.441 6.849 16.965 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.078 6.764 16.344 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -1.324 4.567 15.383 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.547 4.579 17.122 1.00 0.00 H new ATOM 607 N SER A 42 -1.325 9.343 15.304 1.00 0.00 N ATOM 608 CA SER A 42 -1.644 10.759 15.220 1.00 0.00 C ATOM 609 C SER A 42 -1.222 11.309 13.856 1.00 0.00 C ATOM 610 O SER A 42 -1.822 12.257 13.352 1.00 0.00 O ATOM 611 CB SER A 42 -0.964 11.545 16.343 1.00 0.00 C ATOM 612 OG SER A 42 -1.894 12.332 17.081 1.00 0.00 O ATOM 0 H SER A 42 -0.538 9.118 15.913 1.00 0.00 H new ATOM 0 HA SER A 42 -2.722 10.875 15.334 1.00 0.00 H new ATOM 0 HB2 SER A 42 -0.460 10.852 17.017 1.00 0.00 H new ATOM 0 HB3 SER A 42 -0.197 12.193 15.919 1.00 0.00 H new ATOM 0 HG SER A 42 -1.422 12.817 17.790 1.00 0.00 H new ATOM 618 N ALA A 43 -0.192 10.691 13.296 1.00 0.00 N ATOM 619 CA ALA A 43 0.317 11.107 12.001 1.00 0.00 C ATOM 620 C ALA A 43 -0.667 10.680 10.910 1.00 0.00 C ATOM 621 O ALA A 43 -0.956 11.449 9.994 1.00 0.00 O ATOM 622 CB ALA A 43 1.714 10.520 11.788 1.00 0.00 C ATOM 0 H ALA A 43 0.304 9.905 13.716 1.00 0.00 H new ATOM 0 HA ALA A 43 0.409 12.192 11.956 1.00 0.00 H new ATOM 0 HB1 ALA A 43 2.096 10.832 10.816 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.382 10.877 12.572 1.00 0.00 H new ATOM 0 HB3 ALA A 43 1.661 9.432 11.824 1.00 0.00 H new ATOM 628 N TYR A 44 -1.155 9.455 11.044 1.00 0.00 N ATOM 629 CA TYR A 44 -2.101 8.917 10.081 1.00 0.00 C ATOM 630 C TYR A 44 -3.504 8.826 10.683 1.00 0.00 C ATOM 631 O TYR A 44 -4.402 9.570 10.289 1.00 0.00 O ATOM 632 CB TYR A 44 -1.608 7.507 9.750 1.00 0.00 C ATOM 633 CG TYR A 44 -0.296 7.474 8.964 1.00 0.00 C ATOM 634 CD1 TYR A 44 -0.162 8.224 7.813 1.00 0.00 C ATOM 635 CD2 TYR A 44 0.754 6.695 9.407 1.00 0.00 C ATOM 636 CE1 TYR A 44 1.074 8.193 7.074 1.00 0.00 C ATOM 637 CE2 TYR A 44 1.989 6.665 8.668 1.00 0.00 C ATOM 638 CZ TYR A 44 2.088 7.415 7.538 1.00 0.00 C ATOM 639 OH TYR A 44 3.255 7.386 6.840 1.00 0.00 O ATOM 0 H TYR A 44 -0.913 8.820 11.805 1.00 0.00 H new ATOM 0 HA TYR A 44 -2.160 9.557 9.201 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.477 6.952 10.679 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.377 6.990 9.175 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.983 8.834 7.467 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.649 6.108 10.308 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.193 8.775 6.172 1.00 0.00 H new ATOM 0 HE2 TYR A 44 2.819 6.060 9.004 1.00 0.00 H new ATOM 0 HH TYR A 44 3.674 6.505 6.939 1.00 0.00 H new ATOM 649 N GLY A 45 -3.650 7.909 11.627 1.00 0.00 N ATOM 650 CA GLY A 45 -4.930 7.711 12.287 1.00 0.00 C ATOM 651 C GLY A 45 -6.012 7.321 11.279 1.00 0.00 C ATOM 652 O GLY A 45 -6.331 6.142 11.129 1.00 0.00 O ATOM 0 H GLY A 45 -2.903 7.294 11.951 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -4.836 6.933 13.044 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.222 8.625 12.804 1.00 0.00 H new ATOM 656 N LEU A 46 -6.548 8.334 10.613 1.00 0.00 N ATOM 657 CA LEU A 46 -7.588 8.111 9.623 1.00 0.00 C ATOM 658 C LEU A 46 -6.944 7.720 8.292 1.00 0.00 C ATOM 659 O LEU A 46 -7.542 6.994 7.499 1.00 0.00 O ATOM 660 CB LEU A 46 -8.506 9.332 9.527 1.00 0.00 C ATOM 661 CG LEU A 46 -9.993 9.076 9.780 1.00 0.00 C ATOM 662 CD1 LEU A 46 -10.579 8.152 8.711 1.00 0.00 C ATOM 663 CD2 LEU A 46 -10.223 8.536 11.193 1.00 0.00 C ATOM 0 H LEU A 46 -6.282 9.310 10.740 1.00 0.00 H new ATOM 0 HA LEU A 46 -8.228 7.282 9.923 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -8.160 10.079 10.241 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -8.397 9.767 8.533 1.00 0.00 H new ATOM 0 HG LEU A 46 -10.521 10.027 9.709 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.637 7.986 8.914 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -10.466 8.613 7.730 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -10.052 7.198 8.727 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -11.288 8.362 11.347 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -9.681 7.599 11.317 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.864 9.262 11.923 1.00 0.00 H new ATOM 675 N ARG A 47 -5.734 8.217 8.088 1.00 0.00 N ATOM 676 CA ARG A 47 -5.002 7.928 6.866 1.00 0.00 C ATOM 677 C ARG A 47 -4.152 6.669 7.042 1.00 0.00 C ATOM 678 O ARG A 47 -3.038 6.590 6.526 1.00 0.00 O ATOM 679 CB ARG A 47 -4.095 9.098 6.478 1.00 0.00 C ATOM 680 CG ARG A 47 -4.912 10.368 6.234 1.00 0.00 C ATOM 681 CD ARG A 47 -4.601 11.431 7.290 1.00 0.00 C ATOM 682 NE ARG A 47 -4.576 12.772 6.666 1.00 0.00 N ATOM 683 CZ ARG A 47 -3.506 13.295 6.051 1.00 0.00 C ATOM 684 NH1 ARG A 47 -2.368 12.592 5.973 1.00 0.00 N ATOM 685 NH2 ARG A 47 -3.575 14.520 5.513 1.00 0.00 N ATOM 0 H ARG A 47 -5.241 8.818 8.748 1.00 0.00 H new ATOM 0 HA ARG A 47 -5.731 7.770 6.072 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.367 9.276 7.269 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -3.533 8.845 5.579 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -4.692 10.761 5.241 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -5.976 10.130 6.254 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.352 11.402 8.079 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -3.639 11.220 7.758 1.00 0.00 H new ATOM 0 HE ARG A 47 -5.426 13.334 6.706 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -2.316 11.659 6.382 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -1.554 12.990 5.505 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -4.442 15.055 5.571 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -2.761 14.918 5.045 1.00 0.00 H new ATOM 699 N VAL A 48 -4.709 5.714 7.773 1.00 0.00 N ATOM 700 CA VAL A 48 -4.016 4.462 8.023 1.00 0.00 C ATOM 701 C VAL A 48 -3.649 3.811 6.688 1.00 0.00 C ATOM 702 O VAL A 48 -2.505 3.408 6.483 1.00 0.00 O ATOM 703 CB VAL A 48 -4.872 3.559 8.913 1.00 0.00 C ATOM 704 CG1 VAL A 48 -4.795 2.102 8.452 1.00 0.00 C ATOM 705 CG2 VAL A 48 -4.465 3.692 10.382 1.00 0.00 C ATOM 0 H VAL A 48 -5.633 5.783 8.200 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.086 4.642 8.563 1.00 0.00 H new ATOM 0 HB VAL A 48 -5.908 3.884 8.822 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -5.412 1.482 9.102 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -5.156 2.025 7.427 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -3.761 1.760 8.499 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -5.089 3.040 10.993 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.419 3.406 10.497 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.596 4.725 10.704 1.00 0.00 H new ATOM 715 N PRO A 49 -4.668 3.727 5.791 1.00 0.00 N ATOM 716 CA PRO A 49 -4.464 3.132 4.481 1.00 0.00 C ATOM 717 C PRO A 49 -3.689 4.078 3.563 1.00 0.00 C ATOM 718 O PRO A 49 -4.250 4.631 2.619 1.00 0.00 O ATOM 719 CB PRO A 49 -5.861 2.820 3.969 1.00 0.00 C ATOM 720 CG PRO A 49 -6.809 3.669 4.800 1.00 0.00 C ATOM 721 CD PRO A 49 -6.036 4.193 5.999 1.00 0.00 C ATOM 0 HA PRO A 49 -3.857 2.228 4.520 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -5.951 3.058 2.909 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.089 1.760 4.078 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -7.200 4.496 4.207 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -7.665 3.078 5.126 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -6.080 5.281 6.054 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -6.447 3.810 6.933 1.00 0.00 H new ATOM 729 N VAL A 50 -2.410 4.237 3.873 1.00 0.00 N ATOM 730 CA VAL A 50 -1.552 5.107 3.088 1.00 0.00 C ATOM 731 C VAL A 50 -0.438 4.276 2.449 1.00 0.00 C ATOM 732 O VAL A 50 0.174 3.438 3.109 1.00 0.00 O ATOM 733 CB VAL A 50 -1.021 6.246 3.962 1.00 0.00 C ATOM 734 CG1 VAL A 50 0.227 6.877 3.342 1.00 0.00 C ATOM 735 CG2 VAL A 50 -2.104 7.299 4.207 1.00 0.00 C ATOM 0 H VAL A 50 -1.948 3.777 4.658 1.00 0.00 H new ATOM 0 HA VAL A 50 -2.117 5.571 2.279 1.00 0.00 H new ATOM 0 HB VAL A 50 -0.739 5.825 4.927 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.584 7.683 3.983 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.006 6.121 3.243 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -0.018 7.277 2.358 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -1.701 8.097 4.830 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -2.431 7.713 3.253 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -2.953 6.837 4.712 1.00 0.00 H new ATOM 745 N LEU A 51 -0.208 4.537 1.170 1.00 0.00 N ATOM 746 CA LEU A 51 0.822 3.824 0.434 1.00 0.00 C ATOM 747 C LEU A 51 2.022 4.748 0.219 1.00 0.00 C ATOM 748 O LEU A 51 1.857 5.911 -0.146 1.00 0.00 O ATOM 749 CB LEU A 51 0.251 3.246 -0.862 1.00 0.00 C ATOM 750 CG LEU A 51 0.213 1.719 -0.957 1.00 0.00 C ATOM 751 CD1 LEU A 51 -0.384 1.267 -2.291 1.00 0.00 C ATOM 752 CD2 LEU A 51 1.601 1.121 -0.718 1.00 0.00 C ATOM 0 H LEU A 51 -0.718 5.232 0.625 1.00 0.00 H new ATOM 0 HA LEU A 51 1.177 2.968 1.008 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.764 3.623 -0.988 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.839 3.627 -1.697 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.440 1.344 -0.169 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.399 0.178 -2.332 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -1.401 1.648 -2.382 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.223 1.653 -3.110 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.547 0.035 -0.791 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.295 1.501 -1.468 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.952 1.401 0.275 1.00 0.00 H new ATOM 764 N ARG A 52 3.203 4.196 0.454 1.00 0.00 N ATOM 765 CA ARG A 52 4.431 4.956 0.290 1.00 0.00 C ATOM 766 C ARG A 52 5.494 4.104 -0.406 1.00 0.00 C ATOM 767 O ARG A 52 5.603 2.906 -0.146 1.00 0.00 O ATOM 768 CB ARG A 52 4.970 5.429 1.641 1.00 0.00 C ATOM 769 CG ARG A 52 5.379 4.241 2.514 1.00 0.00 C ATOM 770 CD ARG A 52 5.679 4.690 3.946 1.00 0.00 C ATOM 771 NE ARG A 52 7.141 4.727 4.169 1.00 0.00 N ATOM 772 CZ ARG A 52 7.921 5.773 3.868 1.00 0.00 C ATOM 773 NH1 ARG A 52 7.384 6.876 3.328 1.00 0.00 N ATOM 774 NH2 ARG A 52 9.239 5.718 4.105 1.00 0.00 N ATOM 0 H ARG A 52 3.336 3.231 0.757 1.00 0.00 H new ATOM 0 HA ARG A 52 4.202 5.828 -0.322 1.00 0.00 H new ATOM 0 HB2 ARG A 52 5.828 6.083 1.486 1.00 0.00 H new ATOM 0 HB3 ARG A 52 4.209 6.017 2.154 1.00 0.00 H new ATOM 0 HG2 ARG A 52 4.581 3.499 2.522 1.00 0.00 H new ATOM 0 HG3 ARG A 52 6.259 3.758 2.089 1.00 0.00 H new ATOM 0 HD2 ARG A 52 5.251 5.676 4.124 1.00 0.00 H new ATOM 0 HD3 ARG A 52 5.212 4.007 4.655 1.00 0.00 H new ATOM 0 HE ARG A 52 7.583 3.904 4.578 1.00 0.00 H new ATOM 0 HH11 ARG A 52 6.381 6.919 3.146 1.00 0.00 H new ATOM 0 HH12 ARG A 52 7.978 7.673 3.099 1.00 0.00 H new ATOM 0 HH21 ARG A 52 9.649 4.879 4.515 1.00 0.00 H new ATOM 0 HH22 ARG A 52 9.832 6.515 3.875 1.00 0.00 H new ATOM 788 N ASP A 53 6.252 4.755 -1.277 1.00 0.00 N ATOM 789 CA ASP A 53 7.302 4.072 -2.012 1.00 0.00 C ATOM 790 C ASP A 53 8.622 4.823 -1.824 1.00 0.00 C ATOM 791 O ASP A 53 8.625 5.993 -1.442 1.00 0.00 O ATOM 792 CB ASP A 53 6.990 4.032 -3.509 1.00 0.00 C ATOM 793 CG ASP A 53 5.502 3.964 -3.858 1.00 0.00 C ATOM 794 OD1 ASP A 53 4.730 3.540 -2.971 1.00 0.00 O ATOM 795 OD2 ASP A 53 5.171 4.338 -5.004 1.00 0.00 O ATOM 0 H ASP A 53 6.159 5.748 -1.490 1.00 0.00 H new ATOM 0 HA ASP A 53 7.372 3.053 -1.631 1.00 0.00 H new ATOM 0 HB2 ASP A 53 7.418 4.918 -3.978 1.00 0.00 H new ATOM 0 HB3 ASP A 53 7.490 3.168 -3.946 1.00 0.00 H new ATOM 800 N PRO A 54 9.739 4.102 -2.107 1.00 0.00 N ATOM 801 CA PRO A 54 11.062 4.688 -1.973 1.00 0.00 C ATOM 802 C PRO A 54 11.353 5.655 -3.122 1.00 0.00 C ATOM 803 O PRO A 54 12.260 6.481 -3.030 1.00 0.00 O ATOM 804 CB PRO A 54 12.015 3.504 -1.937 1.00 0.00 C ATOM 805 CG PRO A 54 11.243 2.330 -2.517 1.00 0.00 C ATOM 806 CD PRO A 54 9.773 2.715 -2.561 1.00 0.00 C ATOM 0 HA PRO A 54 11.165 5.293 -1.072 1.00 0.00 H new ATOM 0 HB2 PRO A 54 12.913 3.707 -2.520 1.00 0.00 H new ATOM 0 HB3 PRO A 54 12.338 3.294 -0.918 1.00 0.00 H new ATOM 0 HG2 PRO A 54 11.605 2.092 -3.517 1.00 0.00 H new ATOM 0 HG3 PRO A 54 11.386 1.439 -1.905 1.00 0.00 H new ATOM 0 HD2 PRO A 54 9.368 2.618 -3.568 1.00 0.00 H new ATOM 0 HD3 PRO A 54 9.176 2.072 -1.914 1.00 0.00 H new ATOM 862 N GLU A 58 4.257 8.412 -2.329 1.00 0.00 N ATOM 863 CA GLU A 58 3.067 7.944 -1.639 1.00 0.00 C ATOM 864 C GLU A 58 1.809 8.407 -2.377 1.00 0.00 C ATOM 865 O GLU A 58 1.774 9.511 -2.919 1.00 0.00 O ATOM 866 CB GLU A 58 3.055 8.418 -0.184 1.00 0.00 C ATOM 867 CG GLU A 58 3.210 9.938 -0.101 1.00 0.00 C ATOM 868 CD GLU A 58 4.509 10.319 0.612 1.00 0.00 C ATOM 869 OE1 GLU A 58 5.555 10.312 -0.073 1.00 0.00 O ATOM 870 OE2 GLU A 58 4.427 10.607 1.825 1.00 0.00 O ATOM 0 HA GLU A 58 3.080 6.854 -1.632 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.122 8.118 0.292 1.00 0.00 H new ATOM 0 HB3 GLU A 58 3.863 7.936 0.366 1.00 0.00 H new ATOM 0 HG2 GLU A 58 3.204 10.363 -1.105 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.360 10.365 0.431 1.00 0.00 H new ATOM 877 N LEU A 59 0.807 7.540 -2.374 1.00 0.00 N ATOM 878 CA LEU A 59 -0.449 7.847 -3.036 1.00 0.00 C ATOM 879 C LEU A 59 -1.551 7.998 -1.986 1.00 0.00 C ATOM 880 O LEU A 59 -1.524 7.332 -0.952 1.00 0.00 O ATOM 881 CB LEU A 59 -0.760 6.798 -4.107 1.00 0.00 C ATOM 882 CG LEU A 59 -1.887 7.148 -5.081 1.00 0.00 C ATOM 883 CD1 LEU A 59 -1.474 8.292 -6.009 1.00 0.00 C ATOM 884 CD2 LEU A 59 -2.340 5.913 -5.861 1.00 0.00 C ATOM 0 H LEU A 59 0.840 6.625 -1.924 1.00 0.00 H new ATOM 0 HA LEU A 59 -0.379 8.798 -3.564 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.147 6.615 -4.683 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -1.015 5.863 -3.608 1.00 0.00 H new ATOM 0 HG LEU A 59 -2.743 7.496 -4.503 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -2.293 8.521 -6.691 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -1.239 9.175 -5.415 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -0.596 7.996 -6.583 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -3.142 6.189 -6.546 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -1.500 5.512 -6.428 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -2.702 5.156 -5.165 1.00 0.00 H new ATOM 896 N ASP A 60 -2.495 8.878 -2.287 1.00 0.00 N ATOM 897 CA ASP A 60 -3.604 9.125 -1.381 1.00 0.00 C ATOM 898 C ASP A 60 -4.231 7.790 -0.973 1.00 0.00 C ATOM 899 O ASP A 60 -4.051 6.782 -1.654 1.00 0.00 O ATOM 900 CB ASP A 60 -4.687 9.970 -2.055 1.00 0.00 C ATOM 901 CG ASP A 60 -4.167 11.060 -2.993 1.00 0.00 C ATOM 902 OD1 ASP A 60 -3.655 10.685 -4.070 1.00 0.00 O ATOM 903 OD2 ASP A 60 -4.294 12.244 -2.613 1.00 0.00 O ATOM 0 H ASP A 60 -2.515 9.429 -3.145 1.00 0.00 H new ATOM 0 HA ASP A 60 -3.218 9.659 -0.513 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -5.343 9.308 -2.620 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -5.296 10.438 -1.281 1.00 0.00 H new ATOM 908 N TRP A 61 -4.953 7.827 0.138 1.00 0.00 N ATOM 909 CA TRP A 61 -5.607 6.633 0.645 1.00 0.00 C ATOM 910 C TRP A 61 -6.663 6.203 -0.376 1.00 0.00 C ATOM 911 O TRP A 61 -6.677 5.053 -0.811 1.00 0.00 O ATOM 912 CB TRP A 61 -6.188 6.877 2.039 1.00 0.00 C ATOM 913 CG TRP A 61 -7.621 6.371 2.213 1.00 0.00 C ATOM 914 CD1 TRP A 61 -8.678 7.038 2.696 1.00 0.00 C ATOM 915 CD2 TRP A 61 -8.115 5.056 1.883 1.00 0.00 C ATOM 916 NE1 TRP A 61 -9.813 6.253 2.702 1.00 0.00 N ATOM 917 CE2 TRP A 61 -9.459 5.009 2.192 1.00 0.00 C ATOM 918 CE3 TRP A 61 -7.448 3.943 1.342 1.00 0.00 C ATOM 919 CZ2 TRP A 61 -10.252 3.872 1.995 1.00 0.00 C ATOM 920 CZ3 TRP A 61 -8.254 2.814 1.152 1.00 0.00 C ATOM 921 CH2 TRP A 61 -9.609 2.750 1.457 1.00 0.00 C ATOM 0 H TRP A 61 -5.099 8.665 0.701 1.00 0.00 H new ATOM 0 HA TRP A 61 -4.889 5.822 0.766 1.00 0.00 H new ATOM 0 HB2 TRP A 61 -5.550 6.391 2.777 1.00 0.00 H new ATOM 0 HB3 TRP A 61 -6.163 7.946 2.250 1.00 0.00 H new ATOM 0 HD1 TRP A 61 -8.646 8.062 3.038 1.00 0.00 H new ATOM 0 HE1 TRP A 61 -10.740 6.534 3.022 1.00 0.00 H new ATOM 0 HE3 TRP A 61 -6.397 3.958 1.093 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 -11.303 3.861 2.244 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 -7.790 1.930 0.739 1.00 0.00 H new ATOM 0 HH2 TRP A 61 -10.163 1.840 1.280 1.00 0.00 H new ATOM 932 N PRO A 62 -7.543 7.174 -0.736 1.00 0.00 N ATOM 933 CA PRO A 62 -8.600 6.907 -1.697 1.00 0.00 C ATOM 934 C PRO A 62 -8.042 6.836 -3.120 1.00 0.00 C ATOM 935 O PRO A 62 -7.466 7.804 -3.614 1.00 0.00 O ATOM 936 CB PRO A 62 -9.599 8.037 -1.507 1.00 0.00 C ATOM 937 CG PRO A 62 -8.848 9.140 -0.780 1.00 0.00 C ATOM 938 CD PRO A 62 -7.556 8.548 -0.241 1.00 0.00 C ATOM 0 HA PRO A 62 -9.077 5.940 -1.539 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -9.977 8.389 -2.467 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -10.460 7.704 -0.928 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -8.635 9.967 -1.457 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -9.453 9.541 0.033 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -6.688 9.104 -0.594 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -7.531 8.577 0.848 1.00 0.00 H new ATOM 946 N PHE A 63 -8.232 5.680 -3.739 1.00 0.00 N ATOM 947 CA PHE A 63 -7.755 5.470 -5.096 1.00 0.00 C ATOM 948 C PHE A 63 -8.503 4.317 -5.767 1.00 0.00 C ATOM 949 O PHE A 63 -9.267 3.605 -5.117 1.00 0.00 O ATOM 950 CB PHE A 63 -6.271 5.112 -4.997 1.00 0.00 C ATOM 951 CG PHE A 63 -5.892 4.380 -3.708 1.00 0.00 C ATOM 952 CD1 PHE A 63 -6.697 3.398 -3.222 1.00 0.00 C ATOM 953 CD2 PHE A 63 -4.749 4.712 -3.049 1.00 0.00 C ATOM 954 CE1 PHE A 63 -6.344 2.719 -2.026 1.00 0.00 C ATOM 955 CE2 PHE A 63 -4.397 4.033 -1.853 1.00 0.00 C ATOM 956 CZ PHE A 63 -5.202 3.051 -1.366 1.00 0.00 C ATOM 0 H PHE A 63 -8.710 4.879 -3.326 1.00 0.00 H new ATOM 0 HA PHE A 63 -7.918 6.368 -5.692 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -6.000 4.489 -5.849 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -5.682 6.026 -5.070 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -7.604 3.135 -3.745 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -4.110 5.492 -3.436 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -6.983 1.938 -1.640 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -3.490 4.296 -1.330 1.00 0.00 H new ATOM 0 HZ PHE A 63 -4.935 2.535 -0.456 1.00 0.00 H new ATOM 966 N ASP A 64 -8.256 4.168 -7.061 1.00 0.00 N ATOM 967 CA ASP A 64 -8.897 3.113 -7.828 1.00 0.00 C ATOM 968 C ASP A 64 -7.846 2.082 -8.245 1.00 0.00 C ATOM 969 O ASP A 64 -6.690 2.167 -7.833 1.00 0.00 O ATOM 970 CB ASP A 64 -9.543 3.669 -9.097 1.00 0.00 C ATOM 971 CG ASP A 64 -10.357 4.950 -8.901 1.00 0.00 C ATOM 972 OD1 ASP A 64 -10.815 5.161 -7.757 1.00 0.00 O ATOM 973 OD2 ASP A 64 -10.503 5.689 -9.899 1.00 0.00 O ATOM 0 H ASP A 64 -7.621 4.760 -7.597 1.00 0.00 H new ATOM 0 HA ASP A 64 -9.665 2.660 -7.202 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -8.760 3.863 -9.830 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -10.194 2.904 -9.520 1.00 0.00 H new ATOM 978 N ALA A 65 -8.285 1.131 -9.057 1.00 0.00 N ATOM 979 CA ALA A 65 -7.397 0.085 -9.534 1.00 0.00 C ATOM 980 C ALA A 65 -6.501 0.648 -10.639 1.00 0.00 C ATOM 981 O ALA A 65 -5.283 0.476 -10.604 1.00 0.00 O ATOM 982 CB ALA A 65 -8.225 -1.111 -10.007 1.00 0.00 C ATOM 0 H ALA A 65 -9.244 1.063 -9.397 1.00 0.00 H new ATOM 0 HA ALA A 65 -6.749 -0.265 -8.730 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -7.559 -1.896 -10.365 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -8.821 -1.491 -9.178 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -8.886 -0.799 -10.816 1.00 0.00 H new ATOM 988 N PRO A 66 -7.155 1.327 -11.619 1.00 0.00 N ATOM 989 CA PRO A 66 -6.431 1.916 -12.733 1.00 0.00 C ATOM 990 C PRO A 66 -5.694 3.185 -12.298 1.00 0.00 C ATOM 991 O PRO A 66 -4.730 3.598 -12.940 1.00 0.00 O ATOM 992 CB PRO A 66 -7.487 2.177 -13.795 1.00 0.00 C ATOM 993 CG PRO A 66 -8.822 2.158 -13.068 1.00 0.00 C ATOM 994 CD PRO A 66 -8.596 1.551 -11.693 1.00 0.00 C ATOM 0 HA PRO A 66 -5.650 1.262 -13.120 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -7.321 3.138 -14.283 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -7.455 1.415 -14.573 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -9.222 3.168 -12.978 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -9.553 1.574 -13.627 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -8.933 2.222 -10.903 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -9.148 0.619 -11.576 1.00 0.00 H new ATOM 1002 N ARG A 67 -6.176 3.767 -11.210 1.00 0.00 N ATOM 1003 CA ARG A 67 -5.575 4.980 -10.682 1.00 0.00 C ATOM 1004 C ARG A 67 -4.363 4.637 -9.813 1.00 0.00 C ATOM 1005 O ARG A 67 -3.394 5.394 -9.766 1.00 0.00 O ATOM 1006 CB ARG A 67 -6.582 5.776 -9.849 1.00 0.00 C ATOM 1007 CG ARG A 67 -6.493 7.271 -10.163 1.00 0.00 C ATOM 1008 CD ARG A 67 -7.839 7.960 -9.932 1.00 0.00 C ATOM 1009 NE ARG A 67 -8.484 8.258 -11.231 1.00 0.00 N ATOM 1010 CZ ARG A 67 -9.495 9.124 -11.387 1.00 0.00 C ATOM 1011 NH1 ARG A 67 -9.983 9.782 -10.326 1.00 0.00 N ATOM 1012 NH2 ARG A 67 -10.018 9.331 -12.603 1.00 0.00 N ATOM 0 H ARG A 67 -6.976 3.421 -10.680 1.00 0.00 H new ATOM 0 HA ARG A 67 -5.259 5.589 -11.529 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -7.591 5.418 -10.052 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.393 5.612 -8.788 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.731 7.733 -9.535 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -6.181 7.411 -11.198 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -8.487 7.320 -9.333 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -7.693 8.882 -9.369 1.00 0.00 H new ATOM 0 HE ARG A 67 -8.137 7.774 -12.059 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -9.585 9.624 -9.400 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -10.752 10.441 -10.444 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -9.647 8.830 -13.410 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -10.787 9.990 -12.722 1.00 0.00 H new ATOM 1026 N LEU A 68 -4.457 3.496 -9.147 1.00 0.00 N ATOM 1027 CA LEU A 68 -3.380 3.044 -8.282 1.00 0.00 C ATOM 1028 C LEU A 68 -2.276 2.417 -9.136 1.00 0.00 C ATOM 1029 O LEU A 68 -1.091 2.610 -8.864 1.00 0.00 O ATOM 1030 CB LEU A 68 -3.921 2.112 -7.195 1.00 0.00 C ATOM 1031 CG LEU A 68 -2.957 1.782 -6.054 1.00 0.00 C ATOM 1032 CD1 LEU A 68 -3.412 2.432 -4.746 1.00 0.00 C ATOM 1033 CD2 LEU A 68 -2.775 0.270 -5.909 1.00 0.00 C ATOM 0 H LEU A 68 -5.262 2.871 -9.189 1.00 0.00 H new ATOM 0 HA LEU A 68 -2.935 3.888 -7.754 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -4.816 2.565 -6.768 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -4.229 1.178 -7.665 1.00 0.00 H new ATOM 0 HG LEU A 68 -1.982 2.202 -6.300 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -2.709 2.181 -3.951 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -3.448 3.514 -4.871 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -4.404 2.064 -4.483 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -2.085 0.063 -5.091 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -3.738 -0.194 -5.697 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -2.372 -0.138 -6.836 1.00 0.00 H new ATOM 1045 N ARG A 69 -2.703 1.679 -10.150 1.00 0.00 N ATOM 1046 CA ARG A 69 -1.765 1.022 -11.045 1.00 0.00 C ATOM 1047 C ARG A 69 -1.025 2.059 -11.892 1.00 0.00 C ATOM 1048 O ARG A 69 0.201 2.037 -11.977 1.00 0.00 O ATOM 1049 CB ARG A 69 -2.483 0.037 -11.968 1.00 0.00 C ATOM 1050 CG ARG A 69 -1.502 -0.610 -12.949 1.00 0.00 C ATOM 1051 CD ARG A 69 -0.730 -1.750 -12.280 1.00 0.00 C ATOM 1052 NE ARG A 69 -0.580 -2.881 -13.222 1.00 0.00 N ATOM 1053 CZ ARG A 69 0.117 -3.994 -12.955 1.00 0.00 C ATOM 1054 NH1 ARG A 69 0.732 -4.131 -11.773 1.00 0.00 N ATOM 1055 NH2 ARG A 69 0.199 -4.969 -13.870 1.00 0.00 N ATOM 0 H ARG A 69 -3.686 1.521 -10.372 1.00 0.00 H new ATOM 0 HA ARG A 69 -1.051 0.472 -10.432 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -2.970 -0.735 -11.373 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -3.266 0.556 -12.520 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -2.045 -0.992 -13.813 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -0.803 0.140 -13.318 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.251 -1.398 -11.962 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -1.256 -2.080 -11.384 1.00 0.00 H new ATOM 0 HE ARG A 69 -1.036 -2.809 -14.132 1.00 0.00 H new ATOM 0 HH11 ARG A 69 0.670 -3.388 -11.077 1.00 0.00 H new ATOM 0 HH12 ARG A 69 1.263 -4.978 -11.569 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -0.269 -4.864 -14.770 1.00 0.00 H new ATOM 0 HH22 ARG A 69 0.730 -5.816 -13.667 1.00 0.00 H new ATOM 1069 N ALA A 70 -1.803 2.944 -12.499 1.00 0.00 N ATOM 1070 CA ALA A 70 -1.238 3.987 -13.337 1.00 0.00 C ATOM 1071 C ALA A 70 -0.218 4.790 -12.527 1.00 0.00 C ATOM 1072 O ALA A 70 0.755 5.301 -13.079 1.00 0.00 O ATOM 1073 CB ALA A 70 -2.363 4.865 -13.890 1.00 0.00 C ATOM 0 H ALA A 70 -2.820 2.960 -12.427 1.00 0.00 H new ATOM 0 HA ALA A 70 -0.715 3.552 -14.189 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -1.938 5.648 -14.519 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -3.044 4.254 -14.482 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -2.909 5.320 -13.064 1.00 0.00 H new ATOM 1079 N TRP A 71 -0.475 4.875 -11.230 1.00 0.00 N ATOM 1080 CA TRP A 71 0.408 5.606 -10.338 1.00 0.00 C ATOM 1081 C TRP A 71 1.658 4.755 -10.108 1.00 0.00 C ATOM 1082 O TRP A 71 2.758 5.286 -9.964 1.00 0.00 O ATOM 1083 CB TRP A 71 -0.309 5.978 -9.039 1.00 0.00 C ATOM 1084 CG TRP A 71 0.593 6.646 -7.999 1.00 0.00 C ATOM 1085 CD1 TRP A 71 0.936 7.938 -7.912 1.00 0.00 C ATOM 1086 CD2 TRP A 71 1.257 5.997 -6.894 1.00 0.00 C ATOM 1087 NE1 TRP A 71 1.770 8.169 -6.836 1.00 0.00 N ATOM 1088 CE2 TRP A 71 1.970 6.951 -6.197 1.00 0.00 C ATOM 1089 CE3 TRP A 71 1.254 4.648 -6.495 1.00 0.00 C ATOM 1090 CZ2 TRP A 71 2.734 6.659 -5.061 1.00 0.00 C ATOM 1091 CZ3 TRP A 71 2.022 4.373 -5.358 1.00 0.00 C ATOM 1092 CH2 TRP A 71 2.747 5.322 -4.646 1.00 0.00 C ATOM 0 H TRP A 71 -1.283 4.449 -10.776 1.00 0.00 H new ATOM 0 HA TRP A 71 0.709 6.553 -10.785 1.00 0.00 H new ATOM 0 HB2 TRP A 71 -1.136 6.649 -9.272 1.00 0.00 H new ATOM 0 HB3 TRP A 71 -0.742 5.077 -8.604 1.00 0.00 H new ATOM 0 HD1 TRP A 71 0.602 8.703 -8.597 1.00 0.00 H new ATOM 0 HE1 TRP A 71 2.166 9.068 -6.561 1.00 0.00 H new ATOM 0 HE3 TRP A 71 0.703 3.885 -7.024 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 3.284 7.424 -4.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 2.054 3.351 -5.009 1.00 0.00 H new ATOM 0 HH2 TRP A 71 3.317 5.029 -3.777 1.00 0.00 H new ATOM 1103 N LEU A 72 1.448 3.447 -10.080 1.00 0.00 N ATOM 1104 CA LEU A 72 2.544 2.517 -9.869 1.00 0.00 C ATOM 1105 C LEU A 72 3.502 2.587 -11.060 1.00 0.00 C ATOM 1106 O LEU A 72 4.719 2.617 -10.881 1.00 0.00 O ATOM 1107 CB LEU A 72 2.008 1.110 -9.593 1.00 0.00 C ATOM 1108 CG LEU A 72 1.405 0.883 -8.206 1.00 0.00 C ATOM 1109 CD1 LEU A 72 0.602 -0.419 -8.163 1.00 0.00 C ATOM 1110 CD2 LEU A 72 2.487 0.924 -7.125 1.00 0.00 C ATOM 0 H LEU A 72 0.535 3.009 -10.200 1.00 0.00 H new ATOM 0 HA LEU A 72 3.114 2.795 -8.983 1.00 0.00 H new ATOM 0 HB2 LEU A 72 1.249 0.879 -10.340 1.00 0.00 H new ATOM 0 HB3 LEU A 72 2.821 0.398 -9.735 1.00 0.00 H new ATOM 0 HG LEU A 72 0.710 1.697 -7.998 1.00 0.00 H new ATOM 0 HD11 LEU A 72 0.184 -0.556 -7.166 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -0.207 -0.372 -8.892 1.00 0.00 H new ATOM 0 HD13 LEU A 72 1.256 -1.258 -8.401 1.00 0.00 H new ATOM 0 HD21 LEU A 72 2.032 0.760 -6.148 1.00 0.00 H new ATOM 0 HD22 LEU A 72 3.224 0.144 -7.318 1.00 0.00 H new ATOM 0 HD23 LEU A 72 2.977 1.897 -7.138 1.00 0.00 H new ATOM 1122 N ASP A 73 2.917 2.610 -12.249 1.00 0.00 N ATOM 1123 CA ASP A 73 3.704 2.676 -13.469 1.00 0.00 C ATOM 1124 C ASP A 73 4.172 4.116 -13.692 1.00 0.00 C ATOM 1125 O ASP A 73 4.945 4.386 -14.609 1.00 0.00 O ATOM 1126 CB ASP A 73 2.874 2.255 -14.683 1.00 0.00 C ATOM 1127 CG ASP A 73 3.272 0.915 -15.305 1.00 0.00 C ATOM 1128 OD1 ASP A 73 4.378 0.865 -15.885 1.00 0.00 O ATOM 1129 OD2 ASP A 73 2.461 -0.029 -15.186 1.00 0.00 O ATOM 0 H ASP A 73 1.908 2.584 -12.393 1.00 0.00 H new ATOM 0 HA ASP A 73 4.552 2.000 -13.360 1.00 0.00 H new ATOM 0 HB2 ASP A 73 1.826 2.204 -14.388 1.00 0.00 H new ATOM 0 HB3 ASP A 73 2.954 3.030 -15.445 1.00 0.00 H new