USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 414 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 12 TYR OH : rot -106:sc= 0.233 USER MOD Set 1.2: A 65 TYR OH : rot -22:sc= -0.277 USER MOD Single : A 8 SER OG : rot -10:sc= -1.08 USER MOD Single : A 13 GLN : amide:sc= -3.72! C(o=-3.7!,f=-5.7!) USER MOD Single : A 16 GLN : amide:sc= -0.353 K(o=-0.35,f=-2.1!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 37 HIS : no HD1:sc= -0.761 K(o=-0.76,f=-2.5) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 84:sc= 0.162 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.0148 USER MOD Single : A 57 GLN : amide:sc= -2.43 X(o=-2.4,f=-2.1) USER MOD Single : A 60 THR OG1 : rot 58:sc= -4.91! USER MOD Single : A 61 THR OG1 : rot -120:sc= -0.83! USER MOD ----------------------------------------------------------------- ATOM 67 N ASP A 6 -10.256 -6.239 -2.187 1.00 0.00 N ATOM 68 CA ASP A 6 -8.949 -5.601 -2.006 1.00 0.00 C ATOM 69 C ASP A 6 -9.116 -4.182 -1.473 1.00 0.00 C ATOM 70 O ASP A 6 -10.134 -3.533 -1.717 1.00 0.00 O ATOM 71 CB ASP A 6 -8.183 -5.575 -3.329 1.00 0.00 C ATOM 72 CG ASP A 6 -9.021 -5.036 -4.472 1.00 0.00 C ATOM 73 OD1 ASP A 6 -9.111 -3.798 -4.609 1.00 0.00 O ATOM 74 OD2 ASP A 6 -9.587 -5.852 -5.229 1.00 0.00 O ATOM 0 HA ASP A 6 -8.381 -6.183 -1.280 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -7.289 -4.961 -3.216 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -7.848 -6.584 -3.572 1.00 0.00 H new ATOM 79 N GLU A 7 -8.114 -3.707 -0.741 1.00 0.00 N ATOM 80 CA GLU A 7 -8.160 -2.355 -0.168 1.00 0.00 C ATOM 81 C GLU A 7 -6.756 -1.781 -0.031 1.00 0.00 C ATOM 82 O GLU A 7 -5.815 -2.508 0.289 1.00 0.00 O ATOM 83 CB GLU A 7 -8.847 -2.382 1.198 1.00 0.00 C ATOM 84 CG GLU A 7 -8.124 -3.236 2.227 1.00 0.00 C ATOM 85 CD GLU A 7 -8.831 -3.256 3.568 1.00 0.00 C ATOM 86 OE1 GLU A 7 -10.065 -3.453 3.586 1.00 0.00 O ATOM 87 OE2 GLU A 7 -8.152 -3.073 4.600 1.00 0.00 O ATOM 0 H GLU A 7 -7.264 -4.229 -0.528 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.733 -1.718 -0.842 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -8.926 -1.363 1.576 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.863 -2.757 1.077 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -8.037 -4.255 1.851 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -7.110 -2.858 2.360 1.00 0.00 H new ATOM 94 N SER A 8 -6.603 -0.483 -0.294 1.00 0.00 N ATOM 95 CA SER A 8 -5.285 0.139 -0.211 1.00 0.00 C ATOM 96 C SER A 8 -5.141 1.114 0.945 1.00 0.00 C ATOM 97 O SER A 8 -6.078 1.825 1.312 1.00 0.00 O ATOM 98 CB SER A 8 -4.957 0.857 -1.518 1.00 0.00 C ATOM 99 OG SER A 8 -3.577 1.169 -1.602 1.00 0.00 O ATOM 0 H SER A 8 -7.360 0.146 -0.561 1.00 0.00 H new ATOM 0 HA SER A 8 -4.582 -0.674 -0.031 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.242 0.229 -2.362 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.544 1.773 -1.590 1.00 0.00 H new ATOM 0 HG SER A 8 -3.152 1.008 -0.734 1.00 0.00 H new ATOM 105 N PHE A 9 -3.931 1.152 1.497 1.00 0.00 N ATOM 106 CA PHE A 9 -3.613 2.054 2.588 1.00 0.00 C ATOM 107 C PHE A 9 -2.370 2.861 2.232 1.00 0.00 C ATOM 108 O PHE A 9 -1.356 2.302 1.797 1.00 0.00 O ATOM 109 CB PHE A 9 -3.392 1.289 3.900 1.00 0.00 C ATOM 110 CG PHE A 9 -3.442 -0.207 3.756 1.00 0.00 C ATOM 111 CD1 PHE A 9 -2.464 -0.882 3.044 1.00 0.00 C ATOM 112 CD2 PHE A 9 -4.468 -0.937 4.336 1.00 0.00 C ATOM 113 CE1 PHE A 9 -2.508 -2.257 2.912 1.00 0.00 C ATOM 114 CE2 PHE A 9 -4.517 -2.312 4.207 1.00 0.00 C ATOM 115 CZ PHE A 9 -3.536 -2.972 3.494 1.00 0.00 C ATOM 0 H PHE A 9 -3.153 0.562 1.200 1.00 0.00 H new ATOM 0 HA PHE A 9 -4.457 2.727 2.737 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.424 1.571 4.313 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.149 1.599 4.621 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.658 -0.327 2.587 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.238 -0.425 4.895 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.739 -2.772 2.354 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.322 -2.870 4.663 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.573 -4.047 3.392 1.00 0.00 H new ATOM 125 N LEU A 10 -2.457 4.173 2.411 1.00 0.00 N ATOM 126 CA LEU A 10 -1.338 5.060 2.115 1.00 0.00 C ATOM 127 C LEU A 10 -0.533 5.297 3.383 1.00 0.00 C ATOM 128 O LEU A 10 -0.953 6.044 4.267 1.00 0.00 O ATOM 129 CB LEU A 10 -1.843 6.388 1.544 1.00 0.00 C ATOM 130 CG LEU A 10 -1.090 6.886 0.309 1.00 0.00 C ATOM 131 CD1 LEU A 10 -1.956 7.846 -0.493 1.00 0.00 C ATOM 132 CD2 LEU A 10 0.216 7.554 0.715 1.00 0.00 C ATOM 0 H LEU A 10 -3.290 4.647 2.760 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.698 4.592 1.367 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.897 6.280 1.290 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.779 7.149 2.322 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.856 6.028 -0.321 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.404 8.190 -1.368 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.864 7.335 -0.815 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.222 8.702 0.128 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.739 7.902 -0.176 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.004 8.402 1.366 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.842 6.837 1.246 1.00 0.00 H new ATOM 144 N CYS A 11 0.613 4.635 3.480 1.00 0.00 N ATOM 145 CA CYS A 11 1.459 4.760 4.666 1.00 0.00 C ATOM 146 C CYS A 11 2.427 5.932 4.553 1.00 0.00 C ATOM 147 O CYS A 11 2.795 6.354 3.456 1.00 0.00 O ATOM 148 CB CYS A 11 2.201 3.452 4.928 1.00 0.00 C ATOM 149 SG CYS A 11 1.130 2.142 5.611 1.00 0.00 S ATOM 0 H CYS A 11 0.978 4.011 2.760 1.00 0.00 H new ATOM 0 HA CYS A 11 0.811 4.967 5.518 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.645 3.101 3.996 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.021 3.640 5.621 1.00 0.00 H new ATOM 154 N TYR A 12 2.804 6.467 5.710 1.00 0.00 N ATOM 155 CA TYR A 12 3.697 7.618 5.790 1.00 0.00 C ATOM 156 C TYR A 12 4.909 7.333 6.669 1.00 0.00 C ATOM 157 O TYR A 12 4.780 6.748 7.744 1.00 0.00 O ATOM 158 CB TYR A 12 2.928 8.797 6.383 1.00 0.00 C ATOM 159 CG TYR A 12 3.490 10.150 6.019 1.00 0.00 C ATOM 160 CD1 TYR A 12 3.263 10.710 4.768 1.00 0.00 C ATOM 161 CD2 TYR A 12 4.244 10.870 6.935 1.00 0.00 C ATOM 162 CE1 TYR A 12 3.774 11.951 4.440 1.00 0.00 C ATOM 163 CE2 TYR A 12 4.757 12.112 6.616 1.00 0.00 C ATOM 164 CZ TYR A 12 4.520 12.648 5.367 1.00 0.00 C ATOM 165 OH TYR A 12 5.029 13.885 5.046 1.00 0.00 O ATOM 0 H TYR A 12 2.499 6.115 6.618 1.00 0.00 H new ATOM 0 HA TYR A 12 4.051 7.843 4.784 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.892 8.745 6.049 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.918 8.700 7.469 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.678 10.167 4.041 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.433 10.452 7.913 1.00 0.00 H new ATOM 0 HE1 TYR A 12 3.590 12.373 3.463 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.341 12.661 7.340 1.00 0.00 H new ATOM 0 HH TYR A 12 5.995 13.813 4.897 1.00 0.00 H new ATOM 175 N GLN A 13 6.078 7.783 6.219 1.00 0.00 N ATOM 176 CA GLN A 13 7.313 7.611 6.980 1.00 0.00 C ATOM 177 C GLN A 13 8.086 8.926 7.000 1.00 0.00 C ATOM 178 O GLN A 13 7.882 9.787 6.143 1.00 0.00 O ATOM 179 CB GLN A 13 8.190 6.494 6.393 1.00 0.00 C ATOM 180 CG GLN A 13 7.564 5.755 5.223 1.00 0.00 C ATOM 181 CD GLN A 13 6.346 4.947 5.625 1.00 0.00 C ATOM 182 OE1 GLN A 13 6.077 4.757 6.811 1.00 0.00 O ATOM 183 NE2 GLN A 13 5.601 4.467 4.636 1.00 0.00 N ATOM 0 H GLN A 13 6.196 8.270 5.330 1.00 0.00 H new ATOM 0 HA GLN A 13 7.048 7.322 7.997 1.00 0.00 H new ATOM 0 HB2 GLN A 13 9.138 6.925 6.070 1.00 0.00 H new ATOM 0 HB3 GLN A 13 8.418 5.776 7.181 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.280 6.474 4.454 1.00 0.00 H new ATOM 0 HG3 GLN A 13 8.306 5.090 4.780 1.00 0.00 H new ATOM 0 HE21 GLN A 13 5.861 4.649 3.667 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.768 3.916 4.846 1.00 0.00 H new ATOM 192 N PRO A 14 8.984 9.102 7.981 1.00 0.00 N ATOM 193 CA PRO A 14 9.788 10.319 8.123 1.00 0.00 C ATOM 194 C PRO A 14 10.428 10.787 6.815 1.00 0.00 C ATOM 195 O PRO A 14 10.915 11.915 6.734 1.00 0.00 O ATOM 196 CB PRO A 14 10.877 9.925 9.137 1.00 0.00 C ATOM 197 CG PRO A 14 10.720 8.454 9.353 1.00 0.00 C ATOM 198 CD PRO A 14 9.289 8.139 9.040 1.00 0.00 C ATOM 0 HA PRO A 14 9.167 11.158 8.438 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.870 10.160 8.755 1.00 0.00 H new ATOM 0 HB3 PRO A 14 10.757 10.472 10.072 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.393 7.891 8.707 1.00 0.00 H new ATOM 0 HG3 PRO A 14 10.963 8.183 10.380 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.163 7.110 8.703 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.644 8.271 9.909 1.00 0.00 H new ATOM 206 N ASP A 15 10.444 9.930 5.794 1.00 0.00 N ATOM 207 CA ASP A 15 11.053 10.308 4.516 1.00 0.00 C ATOM 208 C ASP A 15 10.649 9.358 3.394 1.00 0.00 C ATOM 209 O ASP A 15 11.409 9.156 2.447 1.00 0.00 O ATOM 210 CB ASP A 15 12.577 10.320 4.651 1.00 0.00 C ATOM 211 CG ASP A 15 13.247 11.147 3.571 1.00 0.00 C ATOM 212 OD1 ASP A 15 12.971 12.363 3.499 1.00 0.00 O ATOM 213 OD2 ASP A 15 14.047 10.579 2.799 1.00 0.00 O ATOM 0 H ASP A 15 10.052 8.989 5.822 1.00 0.00 H new ATOM 0 HA ASP A 15 10.693 11.304 4.260 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.849 10.716 5.629 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.951 9.297 4.606 1.00 0.00 H new ATOM 218 N GLN A 16 9.460 8.769 3.496 1.00 0.00 N ATOM 219 CA GLN A 16 8.997 7.836 2.467 1.00 0.00 C ATOM 220 C GLN A 16 7.474 7.775 2.401 1.00 0.00 C ATOM 221 O GLN A 16 6.778 8.228 3.310 1.00 0.00 O ATOM 222 CB GLN A 16 9.554 6.437 2.744 1.00 0.00 C ATOM 223 CG GLN A 16 10.974 6.231 2.240 1.00 0.00 C ATOM 224 CD GLN A 16 11.106 5.012 1.348 1.00 0.00 C ATOM 225 OE1 GLN A 16 10.126 4.544 0.768 1.00 0.00 O ATOM 226 NE2 GLN A 16 12.322 4.491 1.234 1.00 0.00 N ATOM 0 H GLN A 16 8.808 8.916 4.266 1.00 0.00 H new ATOM 0 HA GLN A 16 9.361 8.198 1.506 1.00 0.00 H new ATOM 0 HB2 GLN A 16 9.529 6.252 3.818 1.00 0.00 H new ATOM 0 HB3 GLN A 16 8.902 5.698 2.278 1.00 0.00 H new ATOM 0 HG2 GLN A 16 11.292 7.116 1.689 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.646 6.128 3.092 1.00 0.00 H new ATOM 0 HE21 GLN A 16 13.106 4.912 1.733 1.00 0.00 H new ATOM 0 HE22 GLN A 16 12.472 3.670 0.647 1.00 0.00 H new ATOM 235 N VAL A 17 6.968 7.195 1.316 1.00 0.00 N ATOM 236 CA VAL A 17 5.528 7.044 1.113 1.00 0.00 C ATOM 237 C VAL A 17 5.238 5.719 0.411 1.00 0.00 C ATOM 238 O VAL A 17 5.879 5.383 -0.586 1.00 0.00 O ATOM 239 CB VAL A 17 4.935 8.202 0.283 1.00 0.00 C ATOM 240 CG1 VAL A 17 4.451 9.318 1.196 1.00 0.00 C ATOM 241 CG2 VAL A 17 5.951 8.730 -0.720 1.00 0.00 C ATOM 0 H VAL A 17 7.538 6.819 0.558 1.00 0.00 H new ATOM 0 HA VAL A 17 5.058 7.060 2.096 1.00 0.00 H new ATOM 0 HB VAL A 17 4.081 7.818 -0.275 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.036 10.126 0.594 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.682 8.933 1.866 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.288 9.696 1.784 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.508 9.545 -1.292 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.830 9.095 -0.189 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.243 7.928 -1.398 1.00 0.00 H new ATOM 251 N CYS A 18 4.290 4.956 0.946 1.00 0.00 N ATOM 252 CA CYS A 18 3.953 3.656 0.367 1.00 0.00 C ATOM 253 C CYS A 18 2.472 3.549 0.022 1.00 0.00 C ATOM 254 O CYS A 18 1.609 3.934 0.810 1.00 0.00 O ATOM 255 CB CYS A 18 4.329 2.537 1.337 1.00 0.00 C ATOM 256 SG CYS A 18 6.078 2.039 1.264 1.00 0.00 S ATOM 0 H CYS A 18 3.746 5.210 1.770 1.00 0.00 H new ATOM 0 HA CYS A 18 4.522 3.557 -0.557 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.097 2.859 2.352 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.707 1.667 1.128 1.00 0.00 H new ATOM 261 N CYS A 19 2.190 3.008 -1.160 1.00 0.00 N ATOM 262 CA CYS A 19 0.819 2.826 -1.617 1.00 0.00 C ATOM 263 C CYS A 19 0.527 1.345 -1.796 1.00 0.00 C ATOM 264 O CYS A 19 1.080 0.725 -2.703 1.00 0.00 O ATOM 265 CB CYS A 19 0.639 3.522 -2.966 1.00 0.00 C ATOM 266 SG CYS A 19 1.849 2.996 -4.205 1.00 0.00 S ATOM 0 H CYS A 19 2.898 2.687 -1.820 1.00 0.00 H new ATOM 0 HA CYS A 19 0.139 3.250 -0.878 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.365 3.322 -3.340 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.718 4.600 -2.825 1.00 0.00 H new ATOM 271 N PHE A 20 -0.327 0.754 -0.956 1.00 0.00 N ATOM 272 CA PHE A 20 -0.616 -0.670 -1.145 1.00 0.00 C ATOM 273 C PHE A 20 -2.090 -1.044 -1.062 1.00 0.00 C ATOM 274 O PHE A 20 -2.802 -0.642 -0.151 1.00 0.00 O ATOM 275 CB PHE A 20 0.170 -1.616 -0.227 1.00 0.00 C ATOM 276 CG PHE A 20 0.729 -1.076 1.072 1.00 0.00 C ATOM 277 CD1 PHE A 20 1.349 0.166 1.171 1.00 0.00 C ATOM 278 CD2 PHE A 20 0.675 -1.875 2.204 1.00 0.00 C ATOM 279 CE1 PHE A 20 1.891 0.587 2.372 1.00 0.00 C ATOM 280 CE2 PHE A 20 1.210 -1.451 3.402 1.00 0.00 C ATOM 281 CZ PHE A 20 1.820 -0.222 3.486 1.00 0.00 C ATOM 0 H PHE A 20 -0.807 1.208 -0.179 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.277 -0.814 -2.171 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.482 -2.455 0.018 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.004 -2.017 -0.803 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.407 0.806 0.303 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.206 -2.846 2.146 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.371 1.552 2.437 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.150 -2.085 4.275 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.243 0.109 4.423 1.00 0.00 H new ATOM 291 N ILE A 21 -2.483 -1.902 -2.016 1.00 0.00 N ATOM 292 CA ILE A 21 -3.829 -2.477 -2.117 1.00 0.00 C ATOM 293 C ILE A 21 -3.726 -3.939 -1.736 1.00 0.00 C ATOM 294 O ILE A 21 -3.360 -4.765 -2.571 1.00 0.00 O ATOM 295 CB ILE A 21 -4.390 -2.394 -3.555 1.00 0.00 C ATOM 296 CG1 ILE A 21 -4.246 -0.981 -4.125 1.00 0.00 C ATOM 297 CG2 ILE A 21 -5.848 -2.829 -3.578 1.00 0.00 C ATOM 298 CD1 ILE A 21 -3.797 -0.957 -5.570 1.00 0.00 C ATOM 0 H ILE A 21 -1.857 -2.221 -2.755 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.498 -1.919 -1.462 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.810 -3.070 -4.183 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.202 -0.465 -4.041 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.529 -0.425 -3.521 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.231 -2.766 -4.597 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.927 -3.857 -3.224 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.433 -2.176 -2.930 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.716 0.076 -5.909 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.826 -1.445 -5.657 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.525 -1.485 -6.186 1.00 0.00 H new ATOM 310 N CYS A 22 -3.991 -4.281 -0.477 1.00 0.00 N ATOM 311 CA CYS A 22 -3.840 -5.677 -0.092 1.00 0.00 C ATOM 312 C CYS A 22 -5.011 -6.537 -0.586 1.00 0.00 C ATOM 313 O CYS A 22 -5.921 -6.038 -1.257 1.00 0.00 O ATOM 314 CB CYS A 22 -3.670 -5.870 1.415 1.00 0.00 C ATOM 315 SG CYS A 22 -1.938 -5.717 1.945 1.00 0.00 S ATOM 0 H CYS A 22 -4.296 -3.645 0.260 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.922 -6.008 -0.577 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.275 -5.133 1.943 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.048 -6.853 1.697 1.00 0.00 H new ATOM 320 N ARG A 23 -4.986 -7.827 -0.221 1.00 0.00 N ATOM 321 CA ARG A 23 -6.020 -8.781 -0.585 1.00 0.00 C ATOM 322 C ARG A 23 -6.186 -9.753 0.597 1.00 0.00 C ATOM 323 O ARG A 23 -5.877 -10.950 0.473 1.00 0.00 O ATOM 324 CB ARG A 23 -5.612 -9.555 -1.845 1.00 0.00 C ATOM 325 CG ARG A 23 -6.763 -9.798 -2.809 1.00 0.00 C ATOM 326 CD ARG A 23 -7.890 -10.582 -2.153 1.00 0.00 C ATOM 327 NE ARG A 23 -8.168 -11.833 -2.857 1.00 0.00 N ATOM 328 CZ ARG A 23 -7.485 -12.961 -2.667 1.00 0.00 C ATOM 329 NH1 ARG A 23 -6.486 -13.004 -1.795 1.00 0.00 N ATOM 330 NH2 ARG A 23 -7.804 -14.050 -3.353 1.00 0.00 N ATOM 0 H ARG A 23 -4.237 -8.232 0.340 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.956 -8.265 -0.797 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.826 -9.004 -2.362 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.187 -10.514 -1.550 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.145 -8.842 -3.168 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.399 -10.343 -3.680 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.626 -10.799 -1.118 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.792 -9.970 -2.130 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.931 -11.843 -3.534 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.236 -12.170 -1.264 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.968 -13.871 -1.655 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.571 -14.023 -4.025 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.282 -14.915 -3.209 1.00 0.00 H new ATOM 344 N GLY A 24 -6.605 -9.231 1.770 1.00 0.00 N ATOM 345 CA GLY A 24 -6.748 -10.067 2.935 1.00 0.00 C ATOM 346 C GLY A 24 -5.753 -9.717 4.023 1.00 0.00 C ATOM 347 O GLY A 24 -5.513 -10.525 4.920 1.00 0.00 O ATOM 0 H GLY A 24 -6.841 -8.249 1.914 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.760 -9.969 3.327 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.617 -11.110 2.648 1.00 0.00 H new ATOM 351 N ALA A 25 -5.156 -8.519 3.957 1.00 0.00 N ATOM 352 CA ALA A 25 -4.182 -8.134 4.970 1.00 0.00 C ATOM 353 C ALA A 25 -4.354 -6.673 5.401 1.00 0.00 C ATOM 354 O ALA A 25 -5.418 -6.085 5.210 1.00 0.00 O ATOM 355 CB ALA A 25 -2.780 -8.383 4.442 1.00 0.00 C ATOM 0 H ALA A 25 -5.328 -7.822 3.232 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.348 -8.745 5.857 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.050 -8.096 5.199 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.662 -9.441 4.207 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.620 -7.792 3.540 1.00 0.00 H new ATOM 361 N ALA A 26 -3.300 -6.090 5.986 1.00 0.00 N ATOM 362 CA ALA A 26 -3.343 -4.705 6.441 1.00 0.00 C ATOM 363 C ALA A 26 -2.018 -4.007 6.144 1.00 0.00 C ATOM 364 O ALA A 26 -1.100 -4.617 5.596 1.00 0.00 O ATOM 365 CB ALA A 26 -3.656 -4.653 7.930 1.00 0.00 C ATOM 0 H ALA A 26 -2.410 -6.560 6.153 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.133 -4.182 5.902 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.686 -3.614 8.259 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.623 -5.120 8.115 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.883 -5.187 8.483 1.00 0.00 H new ATOM 371 N PRO A 27 -1.895 -2.715 6.493 1.00 0.00 N ATOM 372 CA PRO A 27 -0.674 -1.954 6.248 1.00 0.00 C ATOM 373 C PRO A 27 0.377 -2.157 7.335 1.00 0.00 C ATOM 374 O PRO A 27 0.202 -1.707 8.466 1.00 0.00 O ATOM 375 CB PRO A 27 -1.172 -0.512 6.251 1.00 0.00 C ATOM 376 CG PRO A 27 -2.322 -0.512 7.200 1.00 0.00 C ATOM 377 CD PRO A 27 -2.934 -1.892 7.143 1.00 0.00 C ATOM 0 HA PRO A 27 -0.179 -2.258 5.326 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -0.391 0.176 6.575 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -1.481 -0.197 5.254 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.989 -0.278 8.211 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -3.053 0.247 6.922 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -3.173 -2.264 8.139 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -3.862 -1.894 6.571 1.00 0.00 H new ATOM 385 N LEU A 28 1.474 -2.828 6.986 1.00 0.00 N ATOM 386 CA LEU A 28 2.553 -3.071 7.948 1.00 0.00 C ATOM 387 C LEU A 28 3.374 -1.799 8.174 1.00 0.00 C ATOM 388 O LEU A 28 4.078 -1.342 7.273 1.00 0.00 O ATOM 389 CB LEU A 28 3.467 -4.192 7.447 1.00 0.00 C ATOM 390 CG LEU A 28 4.210 -4.962 8.541 1.00 0.00 C ATOM 391 CD1 LEU A 28 3.473 -6.248 8.883 1.00 0.00 C ATOM 392 CD2 LEU A 28 5.637 -5.263 8.107 1.00 0.00 C ATOM 0 H LEU A 28 1.640 -3.210 6.055 1.00 0.00 H new ATOM 0 HA LEU A 28 2.103 -3.370 8.895 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.868 -4.897 6.871 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.200 -3.764 6.764 1.00 0.00 H new ATOM 0 HG LEU A 28 4.247 -4.339 9.435 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.016 -6.782 9.663 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.470 -6.009 9.238 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.404 -6.875 7.994 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.150 -5.811 8.898 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.622 -5.866 7.199 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.163 -4.328 7.913 1.00 0.00 H new ATOM 404 N PRO A 29 3.295 -1.204 9.381 1.00 0.00 N ATOM 405 CA PRO A 29 4.035 0.018 9.708 1.00 0.00 C ATOM 406 C PRO A 29 5.498 -0.261 10.039 1.00 0.00 C ATOM 407 O PRO A 29 5.869 -1.395 10.339 1.00 0.00 O ATOM 408 CB PRO A 29 3.301 0.542 10.938 1.00 0.00 C ATOM 409 CG PRO A 29 2.792 -0.683 11.616 1.00 0.00 C ATOM 410 CD PRO A 29 2.481 -1.673 10.522 1.00 0.00 C ATOM 0 HA PRO A 29 4.063 0.719 8.874 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.969 1.108 11.588 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.486 1.210 10.660 1.00 0.00 H new ATOM 0 HG2 PRO A 29 3.536 -1.084 12.304 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.902 -0.461 12.204 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.748 -2.689 10.814 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.418 -1.680 10.279 1.00 0.00 H new ATOM 418 N SER A 30 6.326 0.778 9.981 1.00 0.00 N ATOM 419 CA SER A 30 7.748 0.632 10.274 1.00 0.00 C ATOM 420 C SER A 30 8.283 1.857 11.036 1.00 0.00 C ATOM 421 O SER A 30 8.916 1.701 12.081 1.00 0.00 O ATOM 422 CB SER A 30 8.535 0.450 8.974 1.00 0.00 C ATOM 423 OG SER A 30 8.862 -0.913 8.763 1.00 0.00 O ATOM 0 H SER A 30 6.039 1.725 9.735 1.00 0.00 H new ATOM 0 HA SER A 30 7.876 -0.249 10.903 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.947 0.821 8.134 1.00 0.00 H new ATOM 0 HB3 SER A 30 9.448 1.045 9.011 1.00 0.00 H new ATOM 0 HG SER A 30 9.363 -1.003 7.926 1.00 0.00 H new ATOM 429 N GLU A 31 8.049 3.083 10.516 1.00 0.00 N ATOM 430 CA GLU A 31 8.548 4.284 11.185 1.00 0.00 C ATOM 431 C GLU A 31 7.587 5.462 11.021 1.00 0.00 C ATOM 432 O GLU A 31 8.013 6.614 11.002 1.00 0.00 O ATOM 433 CB GLU A 31 9.921 4.662 10.622 1.00 0.00 C ATOM 434 CG GLU A 31 10.048 4.444 9.121 1.00 0.00 C ATOM 435 CD GLU A 31 11.245 3.587 8.754 1.00 0.00 C ATOM 436 OE1 GLU A 31 12.241 3.606 9.508 1.00 0.00 O ATOM 437 OE2 GLU A 31 11.186 2.898 7.714 1.00 0.00 O ATOM 0 H GLU A 31 7.529 3.255 9.655 1.00 0.00 H new ATOM 0 HA GLU A 31 8.631 4.060 12.249 1.00 0.00 H new ATOM 0 HB2 GLU A 31 10.120 5.710 10.846 1.00 0.00 H new ATOM 0 HB3 GLU A 31 10.686 4.076 11.131 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.139 3.971 8.748 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.131 5.410 8.623 1.00 0.00 H new ATOM 444 N GLY A 32 6.292 5.174 10.914 1.00 0.00 N ATOM 445 CA GLY A 32 5.308 6.251 10.765 1.00 0.00 C ATOM 446 C GLY A 32 3.887 5.761 10.951 1.00 0.00 C ATOM 447 O GLY A 32 3.623 4.951 11.838 1.00 0.00 O ATOM 0 H GLY A 32 5.903 4.231 10.927 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.518 7.035 11.493 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.409 6.698 9.776 1.00 0.00 H new ATOM 451 N GLU A 33 2.961 6.244 10.122 1.00 0.00 N ATOM 452 CA GLU A 33 1.566 5.818 10.241 1.00 0.00 C ATOM 453 C GLU A 33 0.962 5.535 8.863 1.00 0.00 C ATOM 454 O GLU A 33 1.693 5.416 7.886 1.00 0.00 O ATOM 455 CB GLU A 33 0.745 6.885 10.973 1.00 0.00 C ATOM 456 CG GLU A 33 0.554 8.165 10.173 1.00 0.00 C ATOM 457 CD GLU A 33 1.241 9.358 10.808 1.00 0.00 C ATOM 458 OE1 GLU A 33 0.763 9.826 11.863 1.00 0.00 O ATOM 459 OE2 GLU A 33 2.258 9.823 10.252 1.00 0.00 O ATOM 0 H GLU A 33 3.145 6.916 9.377 1.00 0.00 H new ATOM 0 HA GLU A 33 1.540 4.895 10.820 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.233 6.472 11.220 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.237 7.126 11.915 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.943 8.020 9.165 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.512 8.373 10.077 1.00 0.00 H new ATOM 466 N CYS A 34 -0.373 5.431 8.780 1.00 0.00 N ATOM 467 CA CYS A 34 -1.039 5.164 7.501 1.00 0.00 C ATOM 468 C CYS A 34 -2.477 5.671 7.535 1.00 0.00 C ATOM 469 O CYS A 34 -2.984 6.054 8.589 1.00 0.00 O ATOM 470 CB CYS A 34 -1.019 3.662 7.171 1.00 0.00 C ATOM 471 SG CYS A 34 0.590 2.839 7.444 1.00 0.00 S ATOM 0 H CYS A 34 -1.005 5.527 9.575 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.493 5.694 6.721 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.775 3.161 7.776 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.307 3.530 6.128 1.00 0.00 H new ATOM 476 N ASN A 35 -3.128 5.679 6.376 1.00 0.00 N ATOM 477 CA ASN A 35 -4.510 6.153 6.283 1.00 0.00 C ATOM 478 C ASN A 35 -5.303 5.349 5.255 1.00 0.00 C ATOM 479 O ASN A 35 -4.727 4.671 4.404 1.00 0.00 O ATOM 480 CB ASN A 35 -4.534 7.636 5.909 1.00 0.00 C ATOM 481 CG ASN A 35 -4.444 8.540 7.123 1.00 0.00 C ATOM 482 OD1 ASN A 35 -5.379 8.624 7.920 1.00 0.00 O ATOM 483 ND2 ASN A 35 -3.315 9.225 7.269 1.00 0.00 N ATOM 0 H ASN A 35 -2.727 5.366 5.492 1.00 0.00 H new ATOM 0 HA ASN A 35 -4.977 6.017 7.258 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -3.704 7.852 5.236 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -5.452 7.855 5.363 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -3.198 9.851 8.066 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -2.566 9.125 6.584 1.00 0.00 H new ATOM 490 N PRO A 36 -6.645 5.418 5.323 1.00 0.00 N ATOM 491 CA PRO A 36 -7.523 4.697 4.398 1.00 0.00 C ATOM 492 C PRO A 36 -7.612 5.371 3.032 1.00 0.00 C ATOM 493 O PRO A 36 -7.856 6.574 2.935 1.00 0.00 O ATOM 494 CB PRO A 36 -8.878 4.742 5.103 1.00 0.00 C ATOM 495 CG PRO A 36 -8.846 6.005 5.893 1.00 0.00 C ATOM 496 CD PRO A 36 -7.412 6.204 6.311 1.00 0.00 C ATOM 0 HA PRO A 36 -7.161 3.690 4.191 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.699 4.743 4.386 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.019 3.874 5.747 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.198 6.846 5.296 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.499 5.936 6.763 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -7.131 7.257 6.289 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.238 5.849 7.327 1.00 0.00 H new ATOM 504 N HIS A 37 -7.410 4.585 1.980 1.00 0.00 N ATOM 505 CA HIS A 37 -7.465 5.100 0.611 1.00 0.00 C ATOM 506 C HIS A 37 -7.664 3.950 -0.372 1.00 0.00 C ATOM 507 O HIS A 37 -6.794 3.094 -0.503 1.00 0.00 O ATOM 508 CB HIS A 37 -6.173 5.851 0.279 1.00 0.00 C ATOM 509 CG HIS A 37 -6.295 6.763 -0.903 1.00 0.00 C ATOM 510 ND1 HIS A 37 -6.931 6.401 -2.072 1.00 0.00 N ATOM 511 CD2 HIS A 37 -5.858 8.031 -1.092 1.00 0.00 C ATOM 512 CE1 HIS A 37 -6.877 7.406 -2.929 1.00 0.00 C ATOM 513 NE2 HIS A 37 -6.232 8.406 -2.359 1.00 0.00 N ATOM 0 H HIS A 37 -7.206 3.588 2.046 1.00 0.00 H new ATOM 0 HA HIS A 37 -8.306 5.788 0.528 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.869 6.435 1.148 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -5.381 5.127 0.088 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -5.316 8.635 -0.379 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -7.291 7.408 -3.927 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -6.042 9.311 -2.790 1.00 0.00 H new ATOM 522 N PRO A 38 -8.812 3.905 -1.075 1.00 0.00 N ATOM 523 CA PRO A 38 -9.110 2.843 -2.037 1.00 0.00 C ATOM 524 C PRO A 38 -7.874 2.361 -2.797 1.00 0.00 C ATOM 525 O PRO A 38 -7.421 1.230 -2.598 1.00 0.00 O ATOM 526 CB PRO A 38 -10.107 3.519 -2.973 1.00 0.00 C ATOM 527 CG PRO A 38 -10.859 4.466 -2.096 1.00 0.00 C ATOM 528 CD PRO A 38 -9.915 4.882 -0.990 1.00 0.00 C ATOM 0 HA PRO A 38 -9.489 1.940 -1.558 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -9.599 4.045 -3.782 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.774 2.791 -3.435 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.196 5.334 -2.663 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.749 3.989 -1.685 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.557 5.901 -1.133 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -10.403 4.849 -0.016 1.00 0.00 H new ATOM 536 N THR A 39 -7.330 3.225 -3.656 1.00 0.00 N ATOM 537 CA THR A 39 -6.140 2.889 -4.441 1.00 0.00 C ATOM 538 C THR A 39 -5.204 4.099 -4.548 1.00 0.00 C ATOM 539 O THR A 39 -5.222 4.977 -3.685 1.00 0.00 O ATOM 540 CB THR A 39 -6.551 2.409 -5.836 1.00 0.00 C ATOM 541 OG1 THR A 39 -7.892 1.954 -5.837 1.00 0.00 O ATOM 542 CG2 THR A 39 -5.685 1.284 -6.361 1.00 0.00 C ATOM 0 H THR A 39 -7.694 4.162 -3.826 1.00 0.00 H new ATOM 0 HA THR A 39 -5.604 2.086 -3.935 1.00 0.00 H new ATOM 0 HB THR A 39 -6.428 3.275 -6.486 1.00 0.00 H new ATOM 0 HG1 THR A 39 -8.135 1.653 -6.738 1.00 0.00 H new ATOM 0 HG21 THR A 39 -6.030 0.992 -7.353 1.00 0.00 H new ATOM 0 HG22 THR A 39 -4.650 1.620 -6.421 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.751 0.430 -5.687 1.00 0.00 H new ATOM 550 N ALA A 40 -4.384 4.148 -5.604 1.00 0.00 N ATOM 551 CA ALA A 40 -3.451 5.263 -5.793 1.00 0.00 C ATOM 552 C ALA A 40 -3.066 5.424 -7.268 1.00 0.00 C ATOM 553 O ALA A 40 -2.739 4.445 -7.938 1.00 0.00 O ATOM 554 CB ALA A 40 -2.206 5.047 -4.944 1.00 0.00 C ATOM 0 H ALA A 40 -4.347 3.436 -6.334 1.00 0.00 H new ATOM 0 HA ALA A 40 -3.948 6.180 -5.476 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.517 5.879 -5.090 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.488 4.989 -3.893 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.720 4.118 -5.241 1.00 0.00 H new ATOM 560 N PRO A 41 -3.100 6.665 -7.799 1.00 0.00 N ATOM 561 CA PRO A 41 -2.754 6.942 -9.198 1.00 0.00 C ATOM 562 C PRO A 41 -1.249 6.874 -9.457 1.00 0.00 C ATOM 563 O PRO A 41 -0.815 6.628 -10.581 1.00 0.00 O ATOM 564 CB PRO A 41 -3.265 8.374 -9.433 1.00 0.00 C ATOM 565 CG PRO A 41 -4.021 8.750 -8.199 1.00 0.00 C ATOM 566 CD PRO A 41 -3.479 7.894 -7.092 1.00 0.00 C ATOM 0 HA PRO A 41 -3.195 6.203 -9.867 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.436 9.060 -9.607 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.907 8.420 -10.313 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.891 9.808 -7.971 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -5.090 8.582 -8.332 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.625 8.359 -6.600 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.227 7.705 -6.322 1.00 0.00 H new ATOM 574 N TRP A 42 -0.461 7.072 -8.404 1.00 0.00 N ATOM 575 CA TRP A 42 0.992 7.017 -8.509 1.00 0.00 C ATOM 576 C TRP A 42 1.445 5.563 -8.379 1.00 0.00 C ATOM 577 O TRP A 42 2.355 5.134 -9.095 1.00 0.00 O ATOM 578 CB TRP A 42 1.685 7.889 -7.446 1.00 0.00 C ATOM 579 CG TRP A 42 1.087 7.840 -6.068 1.00 0.00 C ATOM 580 CD1 TRP A 42 -0.050 8.466 -5.642 1.00 0.00 C ATOM 581 CD2 TRP A 42 1.625 7.162 -4.922 1.00 0.00 C ATOM 582 NE1 TRP A 42 -0.256 8.214 -4.307 1.00 0.00 N ATOM 583 CE2 TRP A 42 0.757 7.416 -3.842 1.00 0.00 C ATOM 584 CE3 TRP A 42 2.752 6.361 -4.704 1.00 0.00 C ATOM 585 CZ2 TRP A 42 0.984 6.903 -2.566 1.00 0.00 C ATOM 586 CZ3 TRP A 42 2.973 5.849 -3.436 1.00 0.00 C ATOM 587 CH2 TRP A 42 2.095 6.121 -2.383 1.00 0.00 C ATOM 0 H TRP A 42 -0.807 7.273 -7.466 1.00 0.00 H new ATOM 0 HA TRP A 42 1.279 7.416 -9.482 1.00 0.00 H new ATOM 0 HB2 TRP A 42 2.730 7.585 -7.379 1.00 0.00 H new ATOM 0 HB3 TRP A 42 1.675 8.924 -7.789 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.693 9.071 -6.264 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -1.037 8.564 -3.752 1.00 0.00 H new ATOM 0 HE3 TRP A 42 3.437 6.146 -5.510 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 0.308 7.114 -1.750 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 3.839 5.229 -3.258 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.296 5.707 -1.406 1.00 0.00 H new ATOM 598 N CYS A 43 0.789 4.774 -7.486 1.00 0.00 N ATOM 599 CA CYS A 43 1.152 3.364 -7.347 1.00 0.00 C ATOM 600 C CYS A 43 1.289 2.735 -8.733 1.00 0.00 C ATOM 601 O CYS A 43 2.360 2.253 -9.101 1.00 0.00 O ATOM 602 CB CYS A 43 0.082 2.616 -6.581 1.00 0.00 C ATOM 603 SG CYS A 43 0.782 1.628 -5.247 1.00 0.00 S ATOM 0 H CYS A 43 0.034 5.089 -6.877 1.00 0.00 H new ATOM 0 HA CYS A 43 2.096 3.300 -6.806 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.635 3.327 -6.170 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.468 1.968 -7.263 1.00 0.00 H new ATOM 608 N ARG A 44 0.196 2.772 -9.518 1.00 0.00 N ATOM 609 CA ARG A 44 0.231 2.233 -10.870 1.00 0.00 C ATOM 610 C ARG A 44 1.165 3.098 -11.727 1.00 0.00 C ATOM 611 O ARG A 44 1.870 2.576 -12.590 1.00 0.00 O ATOM 612 CB ARG A 44 -1.176 2.227 -11.474 1.00 0.00 C ATOM 613 CG ARG A 44 -1.807 0.845 -11.532 1.00 0.00 C ATOM 614 CD ARG A 44 -3.308 0.907 -11.292 1.00 0.00 C ATOM 615 NE ARG A 44 -4.047 1.199 -12.518 1.00 0.00 N ATOM 616 CZ ARG A 44 -5.350 0.972 -12.671 1.00 0.00 C ATOM 617 NH1 ARG A 44 -6.061 0.454 -11.677 1.00 0.00 N ATOM 618 NH2 ARG A 44 -5.944 1.266 -13.819 1.00 0.00 N ATOM 0 H ARG A 44 -0.702 3.164 -9.237 1.00 0.00 H new ATOM 0 HA ARG A 44 0.600 1.208 -10.843 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.817 2.886 -10.888 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -1.132 2.640 -12.482 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.611 0.395 -12.505 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.344 0.201 -10.784 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.649 -0.043 -10.881 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -3.525 1.673 -10.547 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.534 1.601 -13.303 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.609 0.228 -10.791 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -7.059 0.282 -11.799 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -5.403 1.666 -14.585 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -6.942 1.092 -13.936 1.00 0.00 H new ATOM 632 N GLU A 45 1.181 4.434 -11.491 1.00 0.00 N ATOM 633 CA GLU A 45 2.055 5.314 -12.273 1.00 0.00 C ATOM 634 C GLU A 45 3.537 4.876 -12.218 1.00 0.00 C ATOM 635 O GLU A 45 4.310 5.327 -13.064 1.00 0.00 O ATOM 636 CB GLU A 45 1.955 6.749 -11.757 1.00 0.00 C ATOM 637 CG GLU A 45 2.583 7.773 -12.688 1.00 0.00 C ATOM 638 CD GLU A 45 2.125 9.187 -12.393 1.00 0.00 C ATOM 639 OE1 GLU A 45 0.976 9.526 -12.745 1.00 0.00 O ATOM 640 OE2 GLU A 45 2.917 9.957 -11.809 1.00 0.00 O ATOM 0 H GLU A 45 0.614 4.905 -10.786 1.00 0.00 H new ATOM 0 HA GLU A 45 1.716 5.251 -13.307 1.00 0.00 H new ATOM 0 HB2 GLU A 45 0.905 7.001 -11.608 1.00 0.00 H new ATOM 0 HB3 GLU A 45 2.439 6.811 -10.782 1.00 0.00 H new ATOM 0 HG2 GLU A 45 3.668 7.721 -12.600 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.334 7.522 -13.719 1.00 0.00 H new ATOM 647 N GLY A 46 3.980 4.019 -11.247 1.00 0.00 N ATOM 648 CA GLY A 46 5.416 3.665 -11.264 1.00 0.00 C ATOM 649 C GLY A 46 5.688 2.185 -11.108 1.00 0.00 C ATOM 650 O GLY A 46 6.678 1.678 -11.637 1.00 0.00 O ATOM 0 H GLY A 46 3.415 3.598 -10.509 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.853 4.007 -12.202 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.922 4.203 -10.462 1.00 0.00 H new ATOM 654 N ALA A 47 4.835 1.485 -10.378 1.00 0.00 N ATOM 655 CA ALA A 47 5.028 0.067 -10.163 1.00 0.00 C ATOM 656 C ALA A 47 4.091 -0.777 -11.009 1.00 0.00 C ATOM 657 O ALA A 47 4.177 -0.791 -12.236 1.00 0.00 O ATOM 658 CB ALA A 47 4.882 -0.235 -8.688 1.00 0.00 C ATOM 0 H ALA A 47 4.007 1.876 -9.928 1.00 0.00 H new ATOM 0 HA ALA A 47 6.035 -0.200 -10.483 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.026 -1.302 -8.519 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.629 0.326 -8.126 1.00 0.00 H new ATOM 0 HB3 ALA A 47 3.885 0.054 -8.354 1.00 0.00 H new ATOM 664 N VAL A 48 3.220 -1.492 -10.338 1.00 0.00 N ATOM 665 CA VAL A 48 2.264 -2.381 -11.012 1.00 0.00 C ATOM 666 C VAL A 48 1.432 -3.185 -10.005 1.00 0.00 C ATOM 667 O VAL A 48 0.245 -2.911 -9.829 1.00 0.00 O ATOM 668 CB VAL A 48 2.988 -3.348 -11.986 1.00 0.00 C ATOM 669 CG1 VAL A 48 4.295 -3.860 -11.390 1.00 0.00 C ATOM 670 CG2 VAL A 48 2.083 -4.507 -12.386 1.00 0.00 C ATOM 0 H VAL A 48 3.142 -1.485 -9.321 1.00 0.00 H new ATOM 0 HA VAL A 48 1.589 -1.744 -11.584 1.00 0.00 H new ATOM 0 HB VAL A 48 3.230 -2.784 -12.887 1.00 0.00 H new ATOM 0 HG11 VAL A 48 4.778 -4.535 -12.097 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.955 -3.018 -11.184 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.087 -4.394 -10.463 1.00 0.00 H new ATOM 0 HG21 VAL A 48 2.618 -5.167 -13.069 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.791 -5.065 -11.496 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.192 -4.119 -12.880 1.00 0.00 H new ATOM 680 N GLU A 49 2.036 -4.190 -9.359 1.00 0.00 N ATOM 681 CA GLU A 49 1.288 -5.011 -8.403 1.00 0.00 C ATOM 682 C GLU A 49 2.166 -5.600 -7.288 1.00 0.00 C ATOM 683 O GLU A 49 3.303 -5.179 -7.076 1.00 0.00 O ATOM 684 CB GLU A 49 0.560 -6.130 -9.152 1.00 0.00 C ATOM 685 CG GLU A 49 -0.947 -5.950 -9.171 1.00 0.00 C ATOM 686 CD GLU A 49 -1.693 -7.238 -8.878 1.00 0.00 C ATOM 687 OE1 GLU A 49 -1.146 -8.085 -8.141 1.00 0.00 O ATOM 688 OE2 GLU A 49 -2.823 -7.399 -9.386 1.00 0.00 O ATOM 0 H GLU A 49 3.016 -4.449 -9.477 1.00 0.00 H new ATOM 0 HA GLU A 49 0.570 -4.355 -7.910 1.00 0.00 H new ATOM 0 HB2 GLU A 49 0.928 -6.172 -10.177 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.800 -7.086 -8.687 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.228 -5.196 -8.435 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -1.252 -5.572 -10.147 1.00 0.00 H new ATOM 695 N TRP A 50 1.586 -6.562 -6.566 1.00 0.00 N ATOM 696 CA TRP A 50 2.232 -7.235 -5.431 1.00 0.00 C ATOM 697 C TRP A 50 1.598 -8.624 -5.269 1.00 0.00 C ATOM 698 O TRP A 50 1.213 -9.232 -6.266 1.00 0.00 O ATOM 699 CB TRP A 50 2.006 -6.373 -4.186 1.00 0.00 C ATOM 700 CG TRP A 50 2.973 -6.538 -3.062 1.00 0.00 C ATOM 701 CD1 TRP A 50 4.221 -7.089 -3.073 1.00 0.00 C ATOM 702 CD2 TRP A 50 2.728 -6.112 -1.729 1.00 0.00 C ATOM 703 NE1 TRP A 50 4.763 -7.032 -1.805 1.00 0.00 N ATOM 704 CE2 TRP A 50 3.856 -6.433 -0.963 1.00 0.00 C ATOM 705 CE3 TRP A 50 1.644 -5.486 -1.120 1.00 0.00 C ATOM 706 CZ2 TRP A 50 3.926 -6.144 0.401 1.00 0.00 C ATOM 707 CZ3 TRP A 50 1.702 -5.203 0.222 1.00 0.00 C ATOM 708 CH2 TRP A 50 2.839 -5.531 0.977 1.00 0.00 C ATOM 0 H TRP A 50 0.643 -6.901 -6.754 1.00 0.00 H new ATOM 0 HA TRP A 50 3.303 -7.360 -5.588 1.00 0.00 H new ATOM 0 HB2 TRP A 50 2.018 -5.327 -4.492 1.00 0.00 H new ATOM 0 HB3 TRP A 50 1.006 -6.583 -3.806 1.00 0.00 H new ATOM 0 HD1 TRP A 50 4.710 -7.506 -3.941 1.00 0.00 H new ATOM 0 HE1 TRP A 50 5.685 -7.377 -1.537 1.00 0.00 H new ATOM 0 HE3 TRP A 50 0.768 -5.226 -1.696 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 4.802 -6.393 0.982 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.863 -4.722 0.703 1.00 0.00 H new ATOM 0 HH2 TRP A 50 2.860 -5.297 2.031 1.00 0.00 H new ATOM 719 N VAL A 51 1.476 -9.117 -4.027 1.00 0.00 N ATOM 720 CA VAL A 51 0.869 -10.437 -3.757 1.00 0.00 C ATOM 721 C VAL A 51 1.417 -11.048 -2.458 1.00 0.00 C ATOM 722 O VAL A 51 0.659 -11.537 -1.629 1.00 0.00 O ATOM 723 CB VAL A 51 1.108 -11.444 -4.918 1.00 0.00 C ATOM 724 CG1 VAL A 51 1.359 -12.851 -4.389 1.00 0.00 C ATOM 725 CG2 VAL A 51 -0.078 -11.447 -5.873 1.00 0.00 C ATOM 0 H VAL A 51 1.789 -8.624 -3.191 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.202 -10.260 -3.660 1.00 0.00 H new ATOM 0 HB VAL A 51 1.998 -11.122 -5.459 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.522 -13.530 -5.226 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.240 -12.847 -3.748 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.494 -13.184 -3.815 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.106 -12.157 -6.679 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.979 -11.737 -5.333 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -0.211 -10.449 -6.291 1.00 0.00 H new ATOM 735 N PRO A 52 2.748 -11.083 -2.292 1.00 0.00 N ATOM 736 CA PRO A 52 3.387 -11.701 -1.122 1.00 0.00 C ATOM 737 C PRO A 52 3.308 -10.888 0.174 1.00 0.00 C ATOM 738 O PRO A 52 4.196 -10.086 0.463 1.00 0.00 O ATOM 739 CB PRO A 52 4.858 -11.856 -1.550 1.00 0.00 C ATOM 740 CG PRO A 52 4.903 -11.509 -3.004 1.00 0.00 C ATOM 741 CD PRO A 52 3.745 -10.590 -3.247 1.00 0.00 C ATOM 0 HA PRO A 52 2.875 -12.630 -0.873 1.00 0.00 H new ATOM 0 HB2 PRO A 52 5.504 -11.196 -0.971 1.00 0.00 H new ATOM 0 HB3 PRO A 52 5.208 -12.874 -1.381 1.00 0.00 H new ATOM 0 HG2 PRO A 52 5.845 -11.025 -3.260 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.826 -12.404 -3.621 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.007 -9.548 -3.060 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.388 -10.650 -4.275 1.00 0.00 H new ATOM 749 N TYR A 53 2.274 -11.141 0.981 1.00 0.00 N ATOM 750 CA TYR A 53 2.135 -10.473 2.272 1.00 0.00 C ATOM 751 C TYR A 53 1.925 -11.541 3.348 1.00 0.00 C ATOM 752 O TYR A 53 1.100 -12.439 3.189 1.00 0.00 O ATOM 753 CB TYR A 53 0.988 -9.461 2.244 1.00 0.00 C ATOM 754 CG TYR A 53 0.979 -8.497 3.412 1.00 0.00 C ATOM 755 CD1 TYR A 53 1.841 -7.405 3.463 1.00 0.00 C ATOM 756 CD2 TYR A 53 0.094 -8.678 4.459 1.00 0.00 C ATOM 757 CE1 TYR A 53 1.814 -6.524 4.534 1.00 0.00 C ATOM 758 CE2 TYR A 53 0.059 -7.804 5.529 1.00 0.00 C ATOM 759 CZ TYR A 53 0.920 -6.730 5.561 1.00 0.00 C ATOM 760 OH TYR A 53 0.887 -5.859 6.626 1.00 0.00 O ATOM 0 H TYR A 53 1.527 -11.800 0.763 1.00 0.00 H new ATOM 0 HA TYR A 53 3.039 -9.909 2.500 1.00 0.00 H new ATOM 0 HB2 TYR A 53 1.045 -8.890 1.317 1.00 0.00 H new ATOM 0 HB3 TYR A 53 0.042 -10.002 2.227 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.541 -7.241 2.657 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.583 -9.519 4.440 1.00 0.00 H new ATOM 0 HE1 TYR A 53 2.490 -5.682 4.562 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -0.641 -7.963 6.336 1.00 0.00 H new ATOM 0 HH TYR A 53 0.325 -5.088 6.401 1.00 0.00 H new ATOM 770 N SER A 54 2.705 -11.458 4.421 1.00 0.00 N ATOM 771 CA SER A 54 2.641 -12.453 5.522 1.00 0.00 C ATOM 772 C SER A 54 1.207 -12.955 5.794 1.00 0.00 C ATOM 773 O SER A 54 0.908 -14.120 5.530 1.00 0.00 O ATOM 774 CB SER A 54 3.221 -11.850 6.802 1.00 0.00 C ATOM 775 OG SER A 54 3.336 -12.828 7.821 1.00 0.00 O ATOM 0 H SER A 54 3.393 -10.719 4.565 1.00 0.00 H new ATOM 0 HA SER A 54 3.231 -13.313 5.205 1.00 0.00 H new ATOM 0 HB2 SER A 54 4.201 -11.421 6.594 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.583 -11.036 7.146 1.00 0.00 H new ATOM 0 HG SER A 54 3.711 -12.417 8.628 1.00 0.00 H new ATOM 781 N THR A 55 0.323 -12.102 6.346 1.00 0.00 N ATOM 782 CA THR A 55 -1.046 -12.533 6.660 1.00 0.00 C ATOM 783 C THR A 55 -1.937 -12.702 5.404 1.00 0.00 C ATOM 784 O THR A 55 -2.968 -13.369 5.496 1.00 0.00 O ATOM 785 CB THR A 55 -1.702 -11.524 7.607 1.00 0.00 C ATOM 786 OG1 THR A 55 -3.094 -11.764 7.706 1.00 0.00 O ATOM 787 CG2 THR A 55 -1.516 -10.085 7.183 1.00 0.00 C ATOM 0 H THR A 55 0.529 -11.131 6.579 1.00 0.00 H new ATOM 0 HA THR A 55 -0.963 -13.512 7.132 1.00 0.00 H new ATOM 0 HB THR A 55 -1.203 -11.667 8.565 1.00 0.00 H new ATOM 0 HG1 THR A 55 -3.496 -11.111 8.316 1.00 0.00 H new ATOM 0 HG21 THR A 55 -2.007 -9.428 7.901 1.00 0.00 H new ATOM 0 HG22 THR A 55 -0.452 -9.851 7.146 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.955 -9.937 6.196 1.00 0.00 H new ATOM 795 N GLY A 56 -1.592 -12.103 4.231 1.00 0.00 N ATOM 796 CA GLY A 56 -2.485 -12.272 3.069 1.00 0.00 C ATOM 797 C GLY A 56 -1.824 -11.896 1.729 1.00 0.00 C ATOM 798 O GLY A 56 -0.600 -11.714 1.682 1.00 0.00 O ATOM 0 H GLY A 56 -0.758 -11.537 4.075 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -2.817 -13.309 3.023 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -3.375 -11.658 3.212 1.00 0.00 H new ATOM 802 N GLN A 57 -2.595 -11.775 0.616 1.00 0.00 N ATOM 803 CA GLN A 57 -1.980 -11.408 -0.655 1.00 0.00 C ATOM 804 C GLN A 57 -2.283 -9.950 -0.932 1.00 0.00 C ATOM 805 O GLN A 57 -3.400 -9.512 -0.703 1.00 0.00 O ATOM 806 CB GLN A 57 -2.510 -12.283 -1.797 1.00 0.00 C ATOM 807 CG GLN A 57 -1.439 -12.732 -2.783 1.00 0.00 C ATOM 808 CD GLN A 57 -2.018 -13.498 -3.957 1.00 0.00 C ATOM 809 OE1 GLN A 57 -1.579 -14.606 -4.266 1.00 0.00 O ATOM 810 NE2 GLN A 57 -3.009 -12.911 -4.617 1.00 0.00 N ATOM 0 H GLN A 57 -3.604 -11.923 0.586 1.00 0.00 H new ATOM 0 HA GLN A 57 -0.903 -11.564 -0.592 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -2.991 -13.164 -1.372 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -3.278 -11.730 -2.338 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -0.900 -11.859 -3.152 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -0.713 -13.359 -2.266 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -3.341 -11.992 -4.326 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -3.438 -13.379 -5.415 1.00 0.00 H new ATOM 819 N CYS A 58 -1.302 -9.181 -1.389 1.00 0.00 N ATOM 820 CA CYS A 58 -1.553 -7.764 -1.640 1.00 0.00 C ATOM 821 C CYS A 58 -1.215 -7.368 -3.093 1.00 0.00 C ATOM 822 O CYS A 58 -0.932 -8.239 -3.916 1.00 0.00 O ATOM 823 CB CYS A 58 -0.770 -6.920 -0.632 1.00 0.00 C ATOM 824 SG CYS A 58 -1.071 -7.361 1.118 1.00 0.00 S ATOM 0 H CYS A 58 -0.354 -9.499 -1.589 1.00 0.00 H new ATOM 0 HA CYS A 58 -2.618 -7.573 -1.509 1.00 0.00 H new ATOM 0 HB2 CYS A 58 0.295 -7.021 -0.841 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.026 -5.871 -0.779 1.00 0.00 H new ATOM 829 N ARG A 59 -1.249 -6.055 -3.421 1.00 0.00 N ATOM 830 CA ARG A 59 -0.956 -5.608 -4.799 1.00 0.00 C ATOM 831 C ARG A 59 -0.720 -4.099 -4.840 1.00 0.00 C ATOM 832 O ARG A 59 -1.641 -3.319 -4.605 1.00 0.00 O ATOM 833 CB ARG A 59 -2.104 -6.005 -5.741 1.00 0.00 C ATOM 834 CG ARG A 59 -3.328 -5.104 -5.667 1.00 0.00 C ATOM 835 CD ARG A 59 -4.501 -5.698 -6.430 1.00 0.00 C ATOM 836 NE ARG A 59 -5.657 -4.804 -6.439 1.00 0.00 N ATOM 837 CZ ARG A 59 -5.780 -3.760 -7.256 1.00 0.00 C ATOM 838 NH1 ARG A 59 -4.822 -3.475 -8.130 1.00 0.00 N ATOM 839 NH2 ARG A 59 -6.865 -2.999 -7.198 1.00 0.00 N ATOM 0 H ARG A 59 -1.471 -5.305 -2.767 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.044 -6.100 -5.137 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -1.732 -6.005 -6.765 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -2.407 -7.027 -5.512 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -3.609 -4.954 -4.625 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -3.085 -4.123 -6.076 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -4.197 -5.908 -7.455 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -4.782 -6.650 -5.979 1.00 0.00 H new ATOM 0 HE ARG A 59 -6.414 -4.991 -5.781 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -3.986 -4.057 -8.178 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -4.922 -2.674 -8.753 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -7.604 -3.214 -6.528 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -6.961 -2.199 -7.823 1.00 0.00 H new ATOM 853 N THR A 60 0.530 -3.695 -5.111 1.00 0.00 N ATOM 854 CA THR A 60 0.906 -2.259 -5.143 1.00 0.00 C ATOM 855 C THR A 60 2.434 -2.082 -5.080 1.00 0.00 C ATOM 856 O THR A 60 3.177 -3.019 -5.373 1.00 0.00 O ATOM 857 CB THR A 60 0.267 -1.547 -3.965 1.00 0.00 C ATOM 858 OG1 THR A 60 -0.149 -2.482 -2.982 1.00 0.00 O ATOM 859 CG2 THR A 60 -0.933 -0.709 -4.361 1.00 0.00 C ATOM 0 H THR A 60 1.300 -4.333 -5.311 1.00 0.00 H new ATOM 0 HA THR A 60 0.550 -1.831 -6.080 1.00 0.00 H new ATOM 0 HB THR A 60 1.034 -0.882 -3.567 1.00 0.00 H new ATOM 0 HG1 THR A 60 0.621 -3.011 -2.687 1.00 0.00 H new ATOM 0 HG21 THR A 60 -1.347 -0.225 -3.476 1.00 0.00 H new ATOM 0 HG22 THR A 60 -0.625 0.050 -5.080 1.00 0.00 H new ATOM 0 HG23 THR A 60 -1.691 -1.349 -4.812 1.00 0.00 H new ATOM 867 N THR A 61 2.909 -0.876 -4.710 1.00 0.00 N ATOM 868 CA THR A 61 4.355 -0.624 -4.638 1.00 0.00 C ATOM 869 C THR A 61 4.757 0.328 -3.475 1.00 0.00 C ATOM 870 O THR A 61 3.915 0.728 -2.658 1.00 0.00 O ATOM 871 CB THR A 61 4.810 -0.019 -5.961 1.00 0.00 C ATOM 872 OG1 THR A 61 6.222 -0.069 -6.090 1.00 0.00 O ATOM 873 CG2 THR A 61 4.362 1.424 -6.148 1.00 0.00 C ATOM 0 H THR A 61 2.323 -0.079 -4.462 1.00 0.00 H new ATOM 0 HA THR A 61 4.842 -1.580 -4.445 1.00 0.00 H new ATOM 0 HB THR A 61 4.336 -0.627 -6.732 1.00 0.00 H new ATOM 0 HG1 THR A 61 6.574 0.840 -6.187 1.00 0.00 H new ATOM 0 HG21 THR A 61 4.719 1.794 -7.109 1.00 0.00 H new ATOM 0 HG22 THR A 61 3.273 1.473 -6.122 1.00 0.00 H new ATOM 0 HG23 THR A 61 4.773 2.039 -5.347 1.00 0.00 H new ATOM 881 N CYS A 62 6.060 0.707 -3.427 1.00 0.00 N ATOM 882 CA CYS A 62 6.589 1.608 -2.402 1.00 0.00 C ATOM 883 C CYS A 62 7.653 2.517 -3.007 1.00 0.00 C ATOM 884 O CYS A 62 8.307 2.151 -3.983 1.00 0.00 O ATOM 885 CB CYS A 62 7.207 0.809 -1.256 1.00 0.00 C ATOM 886 SG CYS A 62 6.046 0.392 0.081 1.00 0.00 S ATOM 0 H CYS A 62 6.760 0.392 -4.099 1.00 0.00 H new ATOM 0 HA CYS A 62 5.766 2.210 -2.017 1.00 0.00 H new ATOM 0 HB2 CYS A 62 7.627 -0.114 -1.657 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.035 1.380 -0.837 1.00 0.00 H new ATOM 891 N ILE A 63 7.826 3.696 -2.422 1.00 0.00 N ATOM 892 CA ILE A 63 8.818 4.654 -2.906 1.00 0.00 C ATOM 893 C ILE A 63 9.050 5.769 -1.892 1.00 0.00 C ATOM 894 O ILE A 63 8.242 5.974 -0.986 1.00 0.00 O ATOM 895 CB ILE A 63 8.393 5.301 -4.241 1.00 0.00 C ATOM 896 CG1 ILE A 63 6.915 5.713 -4.192 1.00 0.00 C ATOM 897 CG2 ILE A 63 8.673 4.367 -5.412 1.00 0.00 C ATOM 898 CD1 ILE A 63 5.940 4.558 -4.309 1.00 0.00 C ATOM 0 H ILE A 63 7.294 4.014 -1.612 1.00 0.00 H new ATOM 0 HA ILE A 63 9.737 4.087 -3.056 1.00 0.00 H new ATOM 0 HB ILE A 63 8.987 6.202 -4.393 1.00 0.00 H new ATOM 0 HG12 ILE A 63 6.727 6.238 -3.255 1.00 0.00 H new ATOM 0 HG13 ILE A 63 6.720 6.420 -4.998 1.00 0.00 H new ATOM 0 HG21 ILE A 63 8.365 4.846 -6.341 1.00 0.00 H new ATOM 0 HG22 ILE A 63 9.740 4.146 -5.454 1.00 0.00 H new ATOM 0 HG23 ILE A 63 8.115 3.440 -5.279 1.00 0.00 H new ATOM 0 HD11 ILE A 63 4.919 4.938 -4.265 1.00 0.00 H new ATOM 0 HD12 ILE A 63 6.096 4.045 -5.258 1.00 0.00 H new ATOM 0 HD13 ILE A 63 6.103 3.860 -3.488 1.00 0.00 H new ATOM 910 N PRO A 64 10.157 6.516 -2.038 1.00 0.00 N ATOM 911 CA PRO A 64 10.485 7.624 -1.139 1.00 0.00 C ATOM 912 C PRO A 64 9.477 8.761 -1.265 1.00 0.00 C ATOM 913 O PRO A 64 8.381 8.569 -1.787 1.00 0.00 O ATOM 914 CB PRO A 64 11.874 8.086 -1.607 1.00 0.00 C ATOM 915 CG PRO A 64 12.383 6.990 -2.484 1.00 0.00 C ATOM 916 CD PRO A 64 11.169 6.350 -3.091 1.00 0.00 C ATOM 0 HA PRO A 64 10.465 7.321 -0.092 1.00 0.00 H new ATOM 0 HB2 PRO A 64 11.812 9.028 -2.152 1.00 0.00 H new ATOM 0 HB3 PRO A 64 12.539 8.252 -0.759 1.00 0.00 H new ATOM 0 HG2 PRO A 64 13.044 7.383 -3.256 1.00 0.00 H new ATOM 0 HG3 PRO A 64 12.960 6.266 -1.909 1.00 0.00 H new ATOM 0 HD2 PRO A 64 10.873 6.841 -4.018 1.00 0.00 H new ATOM 0 HD3 PRO A 64 11.340 5.300 -3.327 1.00 0.00 H new ATOM 924 N TYR A 65 9.857 9.946 -0.802 1.00 0.00 N ATOM 925 CA TYR A 65 8.987 11.109 -0.879 1.00 0.00 C ATOM 926 C TYR A 65 8.961 11.636 -2.315 1.00 0.00 C ATOM 927 O TYR A 65 9.019 10.860 -3.268 1.00 0.00 O ATOM 928 CB TYR A 65 9.485 12.184 0.108 1.00 0.00 C ATOM 929 CG TYR A 65 8.854 12.128 1.487 1.00 0.00 C ATOM 930 CD1 TYR A 65 7.701 11.389 1.734 1.00 0.00 C ATOM 931 CD2 TYR A 65 9.418 12.829 2.546 1.00 0.00 C ATOM 932 CE1 TYR A 65 7.133 11.352 2.994 1.00 0.00 C ATOM 933 CE2 TYR A 65 8.856 12.794 3.808 1.00 0.00 C ATOM 934 CZ TYR A 65 7.715 12.055 4.026 1.00 0.00 C ATOM 935 OH TYR A 65 7.155 12.020 5.282 1.00 0.00 O ATOM 0 H TYR A 65 10.763 10.125 -0.369 1.00 0.00 H new ATOM 0 HA TYR A 65 7.969 10.836 -0.602 1.00 0.00 H new ATOM 0 HB2 TYR A 65 10.565 12.086 0.215 1.00 0.00 H new ATOM 0 HB3 TYR A 65 9.295 13.167 -0.323 1.00 0.00 H new ATOM 0 HD1 TYR A 65 7.242 10.835 0.928 1.00 0.00 H new ATOM 0 HD2 TYR A 65 10.312 13.412 2.380 1.00 0.00 H new ATOM 0 HE1 TYR A 65 6.237 10.775 3.168 1.00 0.00 H new ATOM 0 HE2 TYR A 65 9.310 13.344 4.619 1.00 0.00 H new ATOM 0 HH TYR A 65 6.211 11.765 5.212 1.00 0.00 H new