USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 338 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 Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.181 USER MOD Single : A 12 SER OG : rot -170:sc=-0.00674 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0503 X(o=-0.05,f=-0.05) USER MOD Single : A 18 ASN : amide:sc= 0.31 X(o=0.31,f=0) USER MOD Single : A 19 TYR OH : rot 16:sc= 0.298 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.0068) USER MOD Single : B 1 PHE N :NH3+ 146:sc= 0.0755 (180deg=0) USER MOD Single : B 3 ASN : amide:sc=-0.00528 K(o=-0.0053,f=-1.2) USER MOD Single : B 4 GLN : amide:sc= 0.0744 X(o=0.074,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -2.29 K(o=-2.3,f=-6.4!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.151 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 2.232 2.075 -5.483 1.00 25.00 N ATOM 30 CA VAL A 3 3.241 1.885 -6.521 1.00 25.00 C ATOM 31 C VAL A 3 3.585 0.404 -6.674 1.00 25.00 C ATOM 32 O VAL A 3 3.804 -0.063 -7.779 1.00 25.00 O ATOM 33 CB VAL A 3 4.500 2.767 -6.260 1.00 25.00 C ATOM 34 CG1 VAL A 3 5.173 2.409 -4.924 1.00 25.00 C ATOM 35 CG2 VAL A 3 5.491 2.657 -7.427 1.00 25.00 C ATOM 0 HA VAL A 3 2.824 2.219 -7.471 1.00 25.00 H new ATOM 0 HB VAL A 3 4.171 3.804 -6.190 1.00 25.00 H new ATOM 0 HG11 VAL A 3 6.047 3.043 -4.775 1.00 25.00 H new ATOM 0 HG12 VAL A 3 4.468 2.566 -4.108 1.00 25.00 H new ATOM 0 HG13 VAL A 3 5.482 1.364 -4.941 1.00 25.00 H new ATOM 0 HG21 VAL A 3 6.362 3.280 -7.225 1.00 25.00 H new ATOM 0 HG22 VAL A 3 5.805 1.620 -7.541 1.00 25.00 H new ATOM 0 HG23 VAL A 3 5.010 2.993 -8.346 1.00 25.00 H new ATOM 45 N GLU A 4 3.553 -0.363 -5.592 1.00 25.00 N ATOM 46 CA GLU A 4 3.802 -1.799 -5.702 1.00 25.00 C ATOM 47 C GLU A 4 2.664 -2.430 -6.471 1.00 25.00 C ATOM 48 O GLU A 4 2.892 -3.214 -7.374 1.00 25.00 O ATOM 49 CB GLU A 4 3.906 -2.478 -4.335 1.00 25.00 C ATOM 50 CG GLU A 4 5.229 -2.245 -3.636 1.00 25.00 C ATOM 51 CD GLU A 4 5.337 -0.871 -3.034 1.00 25.00 C ATOM 52 OE1 GLU A 4 4.394 -0.248 -2.585 1.00 25.00 O ATOM 53 OE2 GLU A 4 6.531 -0.398 -3.047 1.00 25.00 O ATOM 0 H GLU A 4 3.362 -0.028 -4.648 1.00 25.00 H new ATOM 0 HA GLU A 4 4.755 -1.934 -6.214 1.00 25.00 H new ATOM 0 HB2 GLU A 4 3.100 -2.115 -3.697 1.00 25.00 H new ATOM 0 HB3 GLU A 4 3.756 -3.550 -4.460 1.00 25.00 H new ATOM 0 HG2 GLU A 4 5.357 -2.991 -2.852 1.00 25.00 H new ATOM 0 HG3 GLU A 4 6.041 -2.389 -4.348 1.00 25.00 H new ATOM 61 N GLN A 5 1.437 -2.069 -6.119 1.00 25.00 N ATOM 62 CA GLN A 5 0.257 -2.620 -6.779 1.00 25.00 C ATOM 63 C GLN A 5 0.279 -2.308 -8.272 1.00 25.00 C ATOM 64 O GLN A 5 -0.043 -3.160 -9.085 1.00 25.00 O ATOM 65 CB GLN A 5 -1.013 -2.049 -6.140 1.00 25.00 C ATOM 66 CG GLN A 5 -1.256 -2.560 -4.720 1.00 25.00 C ATOM 67 CD GLN A 5 -2.294 -1.747 -3.980 1.00 25.00 C ATOM 68 OE1 GLN A 5 -1.998 -0.682 -3.463 1.00 25.00 O ATOM 69 NE2 GLN A 5 -3.499 -2.249 -3.906 1.00 25.00 N ATOM 0 H GLN A 5 1.231 -1.397 -5.380 1.00 25.00 H new ATOM 0 HA GLN A 5 0.264 -3.703 -6.655 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -0.945 -0.961 -6.121 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -1.871 -2.304 -6.762 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -1.577 -3.601 -4.762 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -0.319 -2.538 -4.164 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -3.708 -3.142 -4.352 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -4.231 -1.747 -3.403 1.00 25.00 H new ATOM 78 N CYS A 6 0.700 -1.103 -8.626 1.00 25.00 N ATOM 79 CA CYS A 6 0.787 -0.704 -10.028 1.00 25.00 C ATOM 80 C CYS A 6 1.943 -1.362 -10.779 1.00 25.00 C ATOM 81 O CYS A 6 1.869 -1.547 -11.990 1.00 25.00 O ATOM 82 CB CYS A 6 0.932 0.814 -10.128 1.00 25.00 C ATOM 83 SG CYS A 6 -0.684 1.648 -10.054 1.00 25.00 S ATOM 0 H CYS A 6 0.987 -0.382 -7.964 1.00 25.00 H new ATOM 0 HA CYS A 6 -0.137 -1.041 -10.498 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.565 1.174 -9.317 1.00 25.00 H new ATOM 0 HB3 CYS A 6 1.433 1.072 -11.061 1.00 25.00 H new ATOM 88 N CYS A 7 3.011 -1.697 -10.072 1.00 25.00 N ATOM 89 CA CYS A 7 4.165 -2.320 -10.705 1.00 25.00 C ATOM 90 C CYS A 7 3.979 -3.824 -10.893 1.00 25.00 C ATOM 91 O CYS A 7 4.260 -4.361 -11.958 1.00 25.00 O ATOM 92 CB CYS A 7 5.428 -2.077 -9.874 1.00 25.00 C ATOM 93 SG CYS A 7 6.386 -0.636 -10.441 1.00 25.00 S ATOM 0 H CYS A 7 3.104 -1.550 -9.067 1.00 25.00 H new ATOM 0 HA CYS A 7 4.268 -1.861 -11.688 1.00 25.00 H new ATOM 0 HB2 CYS A 7 5.148 -1.932 -8.831 1.00 25.00 H new ATOM 0 HB3 CYS A 7 6.059 -2.965 -9.914 1.00 25.00 H new ATOM 98 N THR A 8 3.546 -4.510 -9.843 1.00 25.00 N ATOM 99 CA THR A 8 3.442 -5.972 -9.877 1.00 25.00 C ATOM 100 C THR A 8 2.111 -6.441 -10.460 1.00 25.00 C ATOM 101 O THR A 8 1.995 -7.567 -10.932 1.00 25.00 O ATOM 102 CB THR A 8 3.678 -6.582 -8.455 1.00 25.00 C ATOM 103 OG1 THR A 8 3.926 -7.984 -8.564 1.00 25.00 O ATOM 104 CG2 THR A 8 2.483 -6.390 -7.530 1.00 25.00 C ATOM 0 H THR A 8 3.262 -4.085 -8.960 1.00 25.00 H new ATOM 0 HA THR A 8 4.227 -6.335 -10.541 1.00 25.00 H new ATOM 0 HB THR A 8 4.534 -6.058 -8.030 1.00 25.00 H new ATOM 0 HG1 THR A 8 4.075 -8.360 -7.671 1.00 25.00 H new ATOM 0 HG21 THR A 8 2.701 -6.832 -6.558 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.284 -5.325 -7.408 1.00 25.00 H new ATOM 0 HG23 THR A 8 1.607 -6.875 -7.961 1.00 25.00 H new ATOM 112 N SER A 9 1.115 -5.565 -10.478 1.00 25.00 N ATOM 113 CA SER A 9 -0.183 -5.911 -11.037 1.00 25.00 C ATOM 114 C SER A 9 -0.754 -4.717 -11.788 1.00 25.00 C ATOM 115 O SER A 9 -0.040 -3.771 -12.088 1.00 25.00 O ATOM 116 CB SER A 9 -1.136 -6.388 -9.936 1.00 25.00 C ATOM 117 OG SER A 9 -2.267 -7.046 -10.494 1.00 25.00 O ATOM 0 H SER A 9 1.181 -4.615 -10.114 1.00 25.00 H new ATOM 0 HA SER A 9 -0.061 -6.734 -11.742 1.00 25.00 H new ATOM 0 HB2 SER A 9 -0.611 -7.066 -9.263 1.00 25.00 H new ATOM 0 HB3 SER A 9 -1.463 -5.537 -9.339 1.00 25.00 H new ATOM 0 HG SER A 9 -2.861 -7.344 -9.773 1.00 25.00 H new ATOM 123 N ILE A 10 -1.969 -4.857 -12.289 1.00 25.00 N ATOM 124 CA ILE A 10 -2.508 -3.900 -13.249 1.00 25.00 C ATOM 125 C ILE A 10 -2.774 -2.544 -12.610 1.00 25.00 C ATOM 126 O ILE A 10 -3.553 -2.413 -11.667 1.00 25.00 O ATOM 127 CB ILE A 10 -3.803 -4.457 -13.907 1.00 25.00 C ATOM 128 CG1 ILE A 10 -3.478 -5.708 -14.756 1.00 25.00 C ATOM 129 CG2 ILE A 10 -4.516 -3.372 -14.744 1.00 25.00 C ATOM 130 CD1 ILE A 10 -2.660 -5.445 -16.031 1.00 25.00 C ATOM 0 H ILE A 10 -2.602 -5.620 -12.050 1.00 25.00 H new ATOM 0 HA ILE A 10 -1.754 -3.754 -14.023 1.00 25.00 H new ATOM 0 HB ILE A 10 -4.491 -4.755 -13.116 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -2.931 -6.417 -14.134 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -4.415 -6.188 -15.038 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -5.417 -3.791 -15.191 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -4.786 -2.535 -14.100 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -3.849 -3.023 -15.532 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -2.487 -6.386 -16.553 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -3.209 -4.765 -16.682 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -1.703 -4.997 -15.763 1.00 25.00 H new ATOM 142 N CYS A 11 -2.138 -1.526 -13.171 1.00 25.00 N ATOM 143 CA CYS A 11 -2.343 -0.158 -12.743 1.00 25.00 C ATOM 144 C CYS A 11 -3.458 0.417 -13.608 1.00 25.00 C ATOM 145 O CYS A 11 -3.214 0.985 -14.673 1.00 25.00 O ATOM 146 CB CYS A 11 -1.057 0.635 -12.913 1.00 25.00 C ATOM 147 SG CYS A 11 -1.016 2.202 -11.980 1.00 25.00 S ATOM 0 H CYS A 11 -1.468 -1.629 -13.933 1.00 25.00 H new ATOM 0 HA CYS A 11 -2.619 -0.108 -11.690 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -0.217 0.016 -12.598 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -0.914 0.852 -13.972 1.00 25.00 H new ATOM 152 N SER A 12 -4.689 0.189 -13.185 1.00 25.00 N ATOM 153 CA SER A 12 -5.849 0.650 -13.934 1.00 25.00 C ATOM 154 C SER A 12 -5.962 2.162 -13.792 1.00 25.00 C ATOM 155 O SER A 12 -5.321 2.762 -12.933 1.00 25.00 O ATOM 156 CB SER A 12 -7.110 -0.019 -13.394 1.00 25.00 C ATOM 157 OG SER A 12 -7.301 0.325 -12.032 1.00 25.00 O ATOM 0 H SER A 12 -4.913 -0.313 -12.326 1.00 25.00 H new ATOM 0 HA SER A 12 -5.736 0.390 -14.986 1.00 25.00 H new ATOM 0 HB2 SER A 12 -7.975 0.292 -13.980 1.00 25.00 H new ATOM 0 HB3 SER A 12 -7.028 -1.101 -13.495 1.00 25.00 H new ATOM 0 HG SER A 12 -8.015 -0.228 -11.652 1.00 25.00 H new ATOM 163 N LEU A 13 -6.807 2.779 -14.607 1.00 25.00 N ATOM 164 CA LEU A 13 -6.999 4.227 -14.541 1.00 25.00 C ATOM 165 C LEU A 13 -7.495 4.666 -13.158 1.00 25.00 C ATOM 166 O LEU A 13 -7.165 5.744 -12.701 1.00 25.00 O ATOM 167 CB LEU A 13 -7.956 4.691 -15.647 1.00 25.00 C ATOM 168 CG LEU A 13 -9.417 4.213 -15.575 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.307 5.289 -14.970 1.00 25.00 C ATOM 170 CD2 LEU A 13 -9.915 3.853 -16.970 1.00 25.00 C ATOM 0 H LEU A 13 -7.367 2.307 -15.317 1.00 25.00 H new ATOM 0 HA LEU A 13 -6.032 4.703 -14.702 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -7.960 5.781 -15.652 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -7.544 4.369 -16.604 1.00 25.00 H new ATOM 0 HG LEU A 13 -9.460 3.330 -14.937 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.335 4.930 -14.929 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -9.963 5.521 -13.962 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -10.261 6.188 -15.585 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -10.950 3.516 -16.911 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -9.855 4.730 -17.615 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.296 3.056 -17.383 1.00 25.00 H new ATOM 182 N TYR A 14 -8.225 3.802 -12.467 1.00 25.00 N ATOM 183 CA TYR A 14 -8.728 4.115 -11.133 1.00 25.00 C ATOM 184 C TYR A 14 -7.583 4.217 -10.127 1.00 25.00 C ATOM 185 O TYR A 14 -7.559 5.100 -9.274 1.00 25.00 O ATOM 186 CB TYR A 14 -9.704 3.029 -10.694 1.00 25.00 C ATOM 187 CG TYR A 14 -10.671 2.645 -11.788 1.00 25.00 C ATOM 188 CD1 TYR A 14 -11.730 3.499 -12.153 1.00 25.00 C ATOM 189 CD2 TYR A 14 -10.524 1.423 -12.477 1.00 25.00 C ATOM 190 CE1 TYR A 14 -12.631 3.138 -13.196 1.00 25.00 C ATOM 191 CE2 TYR A 14 -11.414 1.065 -13.524 1.00 25.00 C ATOM 192 CZ TYR A 14 -12.456 1.928 -13.873 1.00 25.00 C ATOM 193 OH TYR A 14 -13.310 1.577 -14.887 1.00 25.00 O ATOM 0 H TYR A 14 -8.484 2.876 -12.807 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.237 5.078 -11.169 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -9.145 2.147 -10.382 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -10.263 3.377 -9.825 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -11.861 4.438 -11.636 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -9.724 0.751 -12.205 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.445 3.796 -13.462 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -11.286 0.130 -14.048 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.046 0.706 -15.251 1.00 25.00 H new ATOM 203 N GLN A 15 -6.602 3.337 -10.266 1.00 25.00 N ATOM 204 CA GLN A 15 -5.422 3.376 -9.410 1.00 25.00 C ATOM 205 C GLN A 15 -4.655 4.654 -9.710 1.00 25.00 C ATOM 206 O GLN A 15 -4.170 5.320 -8.812 1.00 25.00 O ATOM 207 CB GLN A 15 -4.517 2.164 -9.667 1.00 25.00 C ATOM 208 CG GLN A 15 -5.147 0.825 -9.298 1.00 25.00 C ATOM 209 CD GLN A 15 -5.377 0.692 -7.808 1.00 25.00 C ATOM 210 OE1 GLN A 15 -6.465 0.919 -7.319 1.00 25.00 O ATOM 211 NE2 GLN A 15 -4.347 0.337 -7.081 1.00 25.00 N ATOM 0 H GLN A 15 -6.598 2.590 -10.960 1.00 25.00 H new ATOM 0 HA GLN A 15 -5.735 3.350 -8.366 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -4.244 2.146 -10.722 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -3.594 2.287 -9.101 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -6.097 0.716 -9.822 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -4.501 0.016 -9.638 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -3.448 0.154 -7.526 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -4.444 0.243 -6.070 1.00 25.00 H new ATOM 220 N LEU A 16 -4.577 5.007 -10.982 1.00 25.00 N ATOM 221 CA LEU A 16 -3.869 6.213 -11.404 1.00 25.00 C ATOM 222 C LEU A 16 -4.533 7.491 -10.872 1.00 25.00 C ATOM 223 O LEU A 16 -3.841 8.411 -10.469 1.00 25.00 O ATOM 224 CB LEU A 16 -3.757 6.240 -12.929 1.00 25.00 C ATOM 225 CG LEU A 16 -2.767 5.194 -13.477 1.00 25.00 C ATOM 226 CD1 LEU A 16 -2.979 4.965 -14.953 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.325 5.627 -13.247 1.00 25.00 C ATOM 0 H LEU A 16 -4.995 4.476 -11.746 1.00 25.00 H new ATOM 0 HA LEU A 16 -2.868 6.184 -10.975 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -4.741 6.064 -13.364 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.441 7.233 -13.247 1.00 25.00 H new ATOM 0 HG LEU A 16 -2.954 4.266 -12.937 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.267 4.222 -15.312 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -3.994 4.606 -15.123 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.830 5.901 -15.492 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.650 4.869 -13.644 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.145 6.575 -13.754 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -1.147 5.747 -12.178 1.00 25.00 H new ATOM 239 N GLU A 17 -5.858 7.530 -10.810 1.00 25.00 N ATOM 240 CA GLU A 17 -6.565 8.697 -10.260 1.00 25.00 C ATOM 241 C GLU A 17 -6.148 8.986 -8.816 1.00 25.00 C ATOM 242 O GLU A 17 -6.070 10.135 -8.413 1.00 25.00 O ATOM 243 CB GLU A 17 -8.081 8.469 -10.279 1.00 25.00 C ATOM 244 CG GLU A 17 -8.712 8.556 -11.656 1.00 25.00 C ATOM 245 CD GLU A 17 -10.166 8.188 -11.644 1.00 25.00 C ATOM 246 OE1 GLU A 17 -10.579 7.099 -11.938 1.00 25.00 O ATOM 247 OE2 GLU A 17 -10.940 9.158 -11.271 1.00 25.00 O ATOM 0 H GLU A 17 -6.468 6.777 -11.129 1.00 25.00 H new ATOM 0 HA GLU A 17 -6.299 9.547 -10.889 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.293 7.487 -9.857 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -8.555 9.204 -9.629 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -8.600 9.570 -12.040 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.179 7.895 -12.339 1.00 25.00 H new ATOM 255 N ASN A 18 -5.868 7.939 -8.054 1.00 25.00 N ATOM 256 CA ASN A 18 -5.484 8.079 -6.642 1.00 25.00 C ATOM 257 C ASN A 18 -4.150 8.813 -6.443 1.00 25.00 C ATOM 258 O ASN A 18 -3.911 9.390 -5.387 1.00 25.00 O ATOM 259 CB ASN A 18 -5.438 6.710 -5.958 1.00 25.00 C ATOM 260 CG ASN A 18 -6.789 6.265 -5.460 1.00 25.00 C ATOM 261 OD1 ASN A 18 -7.152 6.530 -4.331 1.00 25.00 O ATOM 262 ND2 ASN A 18 -7.531 5.582 -6.287 1.00 25.00 N ATOM 0 H ASN A 18 -5.898 6.975 -8.385 1.00 25.00 H new ATOM 0 HA ASN A 18 -6.253 8.696 -6.178 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -5.052 5.970 -6.659 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -4.741 6.750 -5.121 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -8.450 5.251 -5.993 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -7.192 5.379 -7.227 1.00 25.00 H new ATOM 269 N TYR A 19 -3.261 8.751 -7.427 1.00 25.00 N ATOM 270 CA TYR A 19 -1.966 9.440 -7.336 1.00 25.00 C ATOM 271 C TYR A 19 -2.164 10.960 -7.371 1.00 25.00 C ATOM 272 O TYR A 19 -1.329 11.715 -6.874 1.00 25.00 O ATOM 273 CB TYR A 19 -1.070 9.047 -8.510 1.00 25.00 C ATOM 274 CG TYR A 19 -0.466 7.661 -8.423 1.00 25.00 C ATOM 275 CD1 TYR A 19 -1.211 6.528 -8.784 1.00 25.00 C ATOM 276 CD2 TYR A 19 0.863 7.479 -7.989 1.00 25.00 C ATOM 277 CE1 TYR A 19 -0.644 5.231 -8.729 1.00 25.00 C ATOM 278 CE2 TYR A 19 1.437 6.177 -7.936 1.00 25.00 C ATOM 279 CZ TYR A 19 0.674 5.072 -8.312 1.00 25.00 C ATOM 280 OH TYR A 19 1.216 3.816 -8.263 1.00 25.00 O ATOM 0 H TYR A 19 -3.405 8.235 -8.295 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.499 9.147 -6.396 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.652 9.116 -9.429 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.262 9.774 -8.589 1.00 25.00 H new ATOM 0 HD1 TYR A 19 -2.234 6.647 -9.109 1.00 25.00 H new ATOM 0 HD2 TYR A 19 1.451 8.335 -7.694 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -1.232 4.370 -9.009 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.457 6.046 -7.607 1.00 25.00 H new ATOM 0 HH TYR A 19 0.659 3.199 -8.782 1.00 25.00 H new ATOM 290 N CYS A 20 -3.261 11.409 -7.967 1.00 25.00 N ATOM 291 CA CYS A 20 -3.565 12.833 -8.026 1.00 25.00 C ATOM 292 C CYS A 20 -4.224 13.246 -6.711 1.00 25.00 C ATOM 293 O CYS A 20 -5.358 12.878 -6.424 1.00 25.00 O ATOM 294 CB CYS A 20 -4.521 13.136 -9.183 1.00 25.00 C ATOM 295 SG CYS A 20 -3.940 12.590 -10.822 1.00 25.00 S ATOM 0 H CYS A 20 -3.954 10.809 -8.415 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.641 13.388 -8.185 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.480 12.661 -8.977 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -4.699 14.211 -9.216 1.00 25.00 H new ATOM 300 N ASN A 21 -3.503 14.012 -5.891 1.00 25.00 N ATOM 301 CA ASN A 21 -4.020 14.465 -4.585 1.00 25.00 C ATOM 302 C ASN A 21 -4.031 15.984 -4.431 1.00 25.00 C ATOM 303 O ASN A 21 -4.993 16.619 -4.075 1.00 25.00 O ATOM 304 CB ASN A 21 -3.268 13.778 -3.431 1.00 25.00 C ATOM 305 CG ASN A 21 -3.864 14.175 -2.116 1.00 25.00 C ATOM 306 OD1 ASN A 21 -3.441 15.075 -1.439 1.00 25.00 O ATOM 307 ND2 ASN A 21 -4.903 13.458 -1.715 1.00 25.00 N ATOM 308 OXT ASN A 21 -2.924 16.573 -4.756 1.00 25.00 O ATOM 0 H ASN A 21 -2.559 14.335 -6.102 1.00 25.00 H new ATOM 0 HA ASN A 21 -5.066 14.161 -4.542 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -3.317 12.695 -3.549 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -2.214 14.054 -3.459 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -5.353 13.667 -0.824 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -5.253 12.697 -2.297 1.00 25.00 H new ATOM 317 N PHE B 1 -8.156 4.139 -22.297 1.00 25.00 N ATOM 318 CA PHE B 1 -6.934 3.731 -21.548 1.00 25.00 C ATOM 319 C PHE B 1 -6.668 2.251 -21.754 1.00 25.00 C ATOM 320 O PHE B 1 -7.611 1.501 -21.945 1.00 25.00 O ATOM 321 CB PHE B 1 -7.125 4.027 -20.054 1.00 25.00 C ATOM 322 CG PHE B 1 -5.946 3.640 -19.206 1.00 25.00 C ATOM 323 CD1 PHE B 1 -4.797 4.454 -19.165 1.00 25.00 C ATOM 324 CD2 PHE B 1 -5.970 2.451 -18.445 1.00 25.00 C ATOM 325 CE1 PHE B 1 -3.677 4.083 -18.390 1.00 25.00 C ATOM 326 CE2 PHE B 1 -4.854 2.076 -17.659 1.00 25.00 C ATOM 327 CZ PHE B 1 -3.706 2.890 -17.638 1.00 25.00 C ATOM 0 H1 PHE B 1 -8.657 4.880 -21.767 1.00 25.00 H new ATOM 0 H2 PHE B 1 -7.884 4.506 -23.231 1.00 25.00 H new ATOM 0 H3 PHE B 1 -8.781 3.316 -22.416 1.00 25.00 H new ATOM 0 HA PHE B 1 -6.079 4.296 -21.920 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -7.320 5.092 -19.926 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -8.008 3.496 -19.697 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -4.773 5.372 -19.733 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -6.848 1.822 -18.463 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -2.799 4.712 -18.373 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.883 1.167 -17.077 1.00 25.00 H new ATOM 0 HZ PHE B 1 -2.849 2.602 -17.047 1.00 25.00 H new ATOM 339 N VAL B 2 -5.408 1.834 -21.739 1.00 25.00 N ATOM 340 CA VAL B 2 -5.057 0.421 -21.918 1.00 25.00 C ATOM 341 C VAL B 2 -4.370 -0.058 -20.646 1.00 25.00 C ATOM 342 O VAL B 2 -3.353 0.504 -20.239 1.00 25.00 O ATOM 343 CB VAL B 2 -4.099 0.214 -23.132 1.00 25.00 C ATOM 344 CG1 VAL B 2 -3.748 -1.274 -23.309 1.00 25.00 C ATOM 345 CG2 VAL B 2 -4.749 0.748 -24.422 1.00 25.00 C ATOM 0 H VAL B 2 -4.607 2.451 -21.605 1.00 25.00 H new ATOM 0 HA VAL B 2 -5.966 -0.147 -22.115 1.00 25.00 H new ATOM 0 HB VAL B 2 -3.181 0.768 -22.934 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -3.079 -1.391 -24.162 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -3.256 -1.641 -22.409 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -4.660 -1.845 -23.482 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -4.070 0.597 -25.261 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -5.680 0.213 -24.608 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -4.958 1.812 -24.311 1.00 25.00 H new ATOM 355 N ASN B 3 -4.945 -1.066 -20.005 1.00 25.00 N ATOM 356 CA ASN B 3 -4.383 -1.601 -18.771 1.00 25.00 C ATOM 357 C ASN B 3 -3.034 -2.219 -19.013 1.00 25.00 C ATOM 358 O ASN B 3 -2.862 -3.009 -19.934 1.00 25.00 O ATOM 359 CB ASN B 3 -5.253 -2.708 -18.202 1.00 25.00 C ATOM 360 CG ASN B 3 -6.493 -2.184 -17.518 1.00 25.00 C ATOM 361 OD1 ASN B 3 -6.477 -1.125 -16.908 1.00 25.00 O ATOM 362 ND2 ASN B 3 -7.570 -2.909 -17.629 1.00 25.00 N ATOM 0 H ASN B 3 -5.798 -1.529 -20.317 1.00 25.00 H new ATOM 0 HA ASN B 3 -4.316 -0.759 -18.082 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -5.545 -3.384 -19.006 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -4.670 -3.292 -17.490 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -8.441 -2.598 -17.198 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -7.542 -3.787 -18.147 1.00 25.00 H new ATOM 369 N GLN B 4 -2.098 -1.908 -18.141 1.00 25.00 N ATOM 370 CA GLN B 4 -0.785 -2.486 -18.188 1.00 25.00 C ATOM 371 C GLN B 4 -0.207 -2.285 -16.802 1.00 25.00 C ATOM 372 O GLN B 4 -0.644 -1.412 -16.046 1.00 25.00 O ATOM 373 CB GLN B 4 0.068 -1.786 -19.263 1.00 25.00 C ATOM 374 CG GLN B 4 0.216 -0.280 -19.057 1.00 25.00 C ATOM 375 CD GLN B 4 0.673 0.440 -20.308 1.00 25.00 C ATOM 376 OE1 GLN B 4 1.849 0.738 -20.484 1.00 25.00 O ATOM 377 NE2 GLN B 4 -0.261 0.753 -21.168 1.00 25.00 N ATOM 0 H GLN B 4 -2.234 -1.244 -17.379 1.00 25.00 H new ATOM 0 HA GLN B 4 -0.807 -3.543 -18.455 1.00 25.00 H new ATOM 0 HB2 GLN B 4 1.059 -2.239 -19.277 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -0.379 -1.966 -20.241 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -0.739 0.134 -18.733 1.00 25.00 H new ATOM 0 HG3 GLN B 4 0.931 -0.096 -18.255 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -1.229 0.488 -20.988 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -0.021 1.262 -22.019 1.00 25.00 H new ATOM 386 N HIS B 5 0.774 -3.094 -16.480 1.00 25.00 N ATOM 387 CA HIS B 5 1.596 -2.873 -15.288 1.00 25.00 C ATOM 388 C HIS B 5 2.431 -1.621 -15.580 1.00 25.00 C ATOM 389 O HIS B 5 2.823 -1.409 -16.726 1.00 25.00 O ATOM 390 CB HIS B 5 2.506 -4.079 -15.037 1.00 25.00 C ATOM 391 CG HIS B 5 1.766 -5.379 -14.965 1.00 25.00 C ATOM 392 ND1 HIS B 5 0.655 -5.578 -14.167 1.00 25.00 N ATOM 393 CD2 HIS B 5 1.958 -6.570 -15.579 1.00 25.00 C ATOM 394 CE1 HIS B 5 0.232 -6.827 -14.311 1.00 25.00 C ATOM 395 NE2 HIS B 5 1.006 -7.440 -15.156 1.00 25.00 N ATOM 0 H HIS B 5 1.032 -3.918 -17.022 1.00 25.00 H new ATOM 0 HA HIS B 5 0.983 -2.744 -14.396 1.00 25.00 H new ATOM 0 HB2 HIS B 5 3.249 -4.136 -15.833 1.00 25.00 H new ATOM 0 HB3 HIS B 5 3.049 -3.927 -14.104 1.00 25.00 H new ATOM 0 HD2 HIS B 5 2.741 -6.792 -16.289 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -0.618 -7.264 -13.808 1.00 25.00 H new ATOM 0 HE2 HIS B 5 0.914 -8.412 -15.452 1.00 25.00 H new ATOM 404 N LEU B 6 2.657 -0.776 -14.585 1.00 25.00 N ATOM 405 CA LEU B 6 3.348 0.501 -14.796 1.00 25.00 C ATOM 406 C LEU B 6 4.382 0.806 -13.720 1.00 25.00 C ATOM 407 O LEU B 6 4.066 0.826 -12.534 1.00 25.00 O ATOM 408 CB LEU B 6 2.329 1.645 -14.792 1.00 25.00 C ATOM 409 CG LEU B 6 1.385 1.773 -15.995 1.00 25.00 C ATOM 410 CD1 LEU B 6 0.338 2.825 -15.706 1.00 25.00 C ATOM 411 CD2 LEU B 6 2.151 2.169 -17.251 1.00 25.00 C ATOM 0 H LEU B 6 2.374 -0.946 -13.620 1.00 25.00 H new ATOM 0 HA LEU B 6 3.861 0.415 -15.754 1.00 25.00 H new ATOM 0 HB2 LEU B 6 1.716 1.543 -13.896 1.00 25.00 H new ATOM 0 HB3 LEU B 6 2.879 2.582 -14.698 1.00 25.00 H new ATOM 0 HG LEU B 6 0.913 0.805 -16.162 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -0.332 2.916 -16.561 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -0.235 2.536 -14.825 1.00 25.00 H new ATOM 0 HD13 LEU B 6 0.825 3.783 -15.524 1.00 25.00 H new ATOM 0 HD21 LEU B 6 1.458 2.253 -18.088 1.00 25.00 H new ATOM 0 HD22 LEU B 6 2.643 3.128 -17.090 1.00 25.00 H new ATOM 0 HD23 LEU B 6 2.900 1.410 -17.475 1.00 25.00 H new ATOM 423 N CYS B 7 5.600 1.106 -14.153 1.00 25.00 N ATOM 424 CA CYS B 7 6.680 1.504 -13.249 1.00 25.00 C ATOM 425 C CYS B 7 7.446 2.664 -13.876 1.00 25.00 C ATOM 426 O CYS B 7 7.362 2.886 -15.087 1.00 25.00 O ATOM 427 CB CYS B 7 7.659 0.341 -13.038 1.00 25.00 C ATOM 428 SG CYS B 7 6.923 -1.164 -12.330 1.00 25.00 S ATOM 0 H CYS B 7 5.870 1.082 -15.136 1.00 25.00 H new ATOM 0 HA CYS B 7 6.248 1.793 -12.291 1.00 25.00 H new ATOM 0 HB2 CYS B 7 8.113 0.089 -13.997 1.00 25.00 H new ATOM 0 HB3 CYS B 7 8.463 0.677 -12.383 1.00 25.00 H new ATOM 433 N GLY B 8 8.239 3.358 -13.069 1.00 25.00 N ATOM 434 CA GLY B 8 9.129 4.391 -13.583 1.00 25.00 C ATOM 435 C GLY B 8 8.438 5.466 -14.398 1.00 25.00 C ATOM 436 O GLY B 8 7.324 5.884 -14.092 1.00 25.00 O ATOM 0 H GLY B 8 8.284 3.225 -12.059 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.642 4.862 -12.744 1.00 25.00 H new ATOM 0 HA3 GLY B 8 9.894 3.920 -14.200 1.00 25.00 H new ATOM 440 N SER B 9 9.095 5.896 -15.466 1.00 25.00 N ATOM 441 CA SER B 9 8.562 6.933 -16.345 1.00 25.00 C ATOM 442 C SER B 9 7.229 6.552 -16.977 1.00 25.00 C ATOM 443 O SER B 9 6.409 7.414 -17.249 1.00 25.00 O ATOM 444 CB SER B 9 9.579 7.205 -17.447 1.00 25.00 C ATOM 445 OG SER B 9 10.876 6.854 -16.989 1.00 25.00 O ATOM 0 H SER B 9 10.008 5.540 -15.749 1.00 25.00 H new ATOM 0 HA SER B 9 8.383 7.820 -15.737 1.00 25.00 H new ATOM 0 HB2 SER B 9 9.328 6.630 -18.338 1.00 25.00 H new ATOM 0 HB3 SER B 9 9.553 8.258 -17.729 1.00 25.00 H new ATOM 0 HG SER B 9 11.531 7.027 -17.697 1.00 25.00 H new ATOM 451 N HIS B 10 6.994 5.264 -17.185 1.00 25.00 N ATOM 452 CA HIS B 10 5.731 4.814 -17.776 1.00 25.00 C ATOM 453 C HIS B 10 4.557 5.131 -16.861 1.00 25.00 C ATOM 454 O HIS B 10 3.480 5.483 -17.329 1.00 25.00 O ATOM 455 CB HIS B 10 5.774 3.309 -18.060 1.00 25.00 C ATOM 456 CG HIS B 10 5.993 2.983 -19.503 1.00 25.00 C ATOM 457 ND1 HIS B 10 4.963 2.941 -20.452 1.00 25.00 N ATOM 458 CD2 HIS B 10 7.117 2.677 -20.201 1.00 25.00 C ATOM 459 CE1 HIS B 10 5.485 2.636 -21.633 1.00 25.00 C ATOM 460 NE2 HIS B 10 6.776 2.473 -21.503 1.00 25.00 N ATOM 0 H HIS B 10 7.649 4.516 -16.958 1.00 25.00 H new ATOM 0 HA HIS B 10 5.595 5.349 -18.716 1.00 25.00 H new ATOM 0 HB2 HIS B 10 6.570 2.858 -17.468 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.838 2.858 -17.731 1.00 25.00 H new ATOM 0 HD2 HIS B 10 8.114 2.607 -19.792 1.00 25.00 H new ATOM 0 HE1 HIS B 10 4.932 2.538 -22.555 1.00 25.00 H new ATOM 0 HE2 HIS B 10 7.422 2.232 -22.255 1.00 25.00 H new ATOM 469 N LEU B 11 4.775 5.040 -15.558 1.00 25.00 N ATOM 470 CA LEU B 11 3.729 5.347 -14.584 1.00 25.00 C ATOM 471 C LEU B 11 3.386 6.835 -14.656 1.00 25.00 C ATOM 472 O LEU B 11 2.225 7.215 -14.655 1.00 25.00 O ATOM 473 CB LEU B 11 4.214 4.959 -13.177 1.00 25.00 C ATOM 474 CG LEU B 11 3.244 5.106 -11.993 1.00 25.00 C ATOM 475 CD1 LEU B 11 1.971 4.305 -12.180 1.00 25.00 C ATOM 476 CD2 LEU B 11 3.949 4.623 -10.728 1.00 25.00 C ATOM 0 H LEU B 11 5.665 4.757 -15.147 1.00 25.00 H new ATOM 0 HA LEU B 11 2.828 4.776 -14.809 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.535 3.918 -13.214 1.00 25.00 H new ATOM 0 HB3 LEU B 11 5.098 5.557 -12.956 1.00 25.00 H new ATOM 0 HG LEU B 11 2.962 6.156 -11.921 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.323 4.445 -11.315 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.456 4.645 -13.079 1.00 25.00 H new ATOM 0 HD13 LEU B 11 2.218 3.248 -12.281 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.275 4.720 -9.877 1.00 25.00 H new ATOM 0 HD22 LEU B 11 4.235 3.578 -10.847 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.841 5.226 -10.556 1.00 25.00 H new ATOM 488 N VAL B 12 4.410 7.666 -14.781 1.00 25.00 N ATOM 489 CA VAL B 12 4.230 9.117 -14.882 1.00 25.00 C ATOM 490 C VAL B 12 3.531 9.494 -16.195 1.00 25.00 C ATOM 491 O VAL B 12 2.639 10.335 -16.217 1.00 25.00 O ATOM 492 CB VAL B 12 5.610 9.835 -14.794 1.00 25.00 C ATOM 493 CG1 VAL B 12 5.452 11.350 -14.868 1.00 25.00 C ATOM 494 CG2 VAL B 12 6.326 9.448 -13.491 1.00 25.00 C ATOM 0 H VAL B 12 5.383 7.363 -14.816 1.00 25.00 H new ATOM 0 HA VAL B 12 3.601 9.439 -14.052 1.00 25.00 H new ATOM 0 HB VAL B 12 6.210 9.513 -15.646 1.00 25.00 H new ATOM 0 HG11 VAL B 12 6.433 11.822 -14.804 1.00 25.00 H new ATOM 0 HG12 VAL B 12 4.980 11.621 -15.812 1.00 25.00 H new ATOM 0 HG13 VAL B 12 4.830 11.692 -14.041 1.00 25.00 H new ATOM 0 HG21 VAL B 12 7.289 9.956 -13.441 1.00 25.00 H new ATOM 0 HG22 VAL B 12 5.715 9.744 -12.638 1.00 25.00 H new ATOM 0 HG23 VAL B 12 6.483 8.370 -13.468 1.00 25.00 H new ATOM 504 N GLU B 13 3.908 8.836 -17.282 1.00 25.00 N ATOM 505 CA GLU B 13 3.301 9.087 -18.593 1.00 25.00 C ATOM 506 C GLU B 13 1.812 8.774 -18.560 1.00 25.00 C ATOM 507 O GLU B 13 1.010 9.442 -19.201 1.00 25.00 O ATOM 508 CB GLU B 13 3.969 8.206 -19.651 1.00 25.00 C ATOM 509 CG GLU B 13 5.360 8.676 -20.071 1.00 25.00 C ATOM 510 CD GLU B 13 6.126 7.619 -20.821 1.00 25.00 C ATOM 511 OE1 GLU B 13 5.789 6.460 -20.883 1.00 25.00 O ATOM 512 OE2 GLU B 13 7.211 8.062 -21.372 1.00 25.00 O ATOM 0 H GLU B 13 4.634 8.120 -17.287 1.00 25.00 H new ATOM 0 HA GLU B 13 3.442 10.139 -18.841 1.00 25.00 H new ATOM 0 HB2 GLU B 13 4.042 7.189 -19.267 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.329 8.168 -20.533 1.00 25.00 H new ATOM 0 HG2 GLU B 13 5.266 9.564 -20.696 1.00 25.00 H new ATOM 0 HG3 GLU B 13 5.924 8.968 -19.185 1.00 25.00 H new ATOM 520 N ALA B 14 1.444 7.756 -17.801 1.00 25.00 N ATOM 521 CA ALA B 14 0.052 7.356 -17.706 1.00 25.00 C ATOM 522 C ALA B 14 -0.749 8.360 -16.875 1.00 25.00 C ATOM 523 O ALA B 14 -1.916 8.607 -17.154 1.00 25.00 O ATOM 524 CB ALA B 14 -0.038 5.985 -17.101 1.00 25.00 C ATOM 0 H ALA B 14 2.087 7.194 -17.244 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.375 7.335 -18.708 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.084 5.686 -17.030 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.501 5.275 -17.728 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.404 5.997 -16.105 1.00 25.00 H new ATOM 530 N LEU B 15 -0.121 8.945 -15.867 1.00 25.00 N ATOM 531 CA LEU B 15 -0.795 9.928 -15.021 1.00 25.00 C ATOM 532 C LEU B 15 -1.178 11.171 -15.815 1.00 25.00 C ATOM 533 O LEU B 15 -2.249 11.738 -15.595 1.00 25.00 O ATOM 534 CB LEU B 15 0.090 10.318 -13.830 1.00 25.00 C ATOM 535 CG LEU B 15 0.206 9.272 -12.709 1.00 25.00 C ATOM 536 CD1 LEU B 15 1.260 9.668 -11.676 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.126 9.094 -12.033 1.00 25.00 C ATOM 0 H LEU B 15 0.849 8.760 -15.612 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.708 9.467 -14.645 1.00 25.00 H new ATOM 0 HB2 LEU B 15 1.091 10.536 -14.202 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.299 11.241 -13.400 1.00 25.00 H new ATOM 0 HG LEU B 15 0.517 8.331 -13.163 1.00 25.00 H new ATOM 0 HD11 LEU B 15 1.313 8.905 -10.900 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.231 9.759 -12.163 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.989 10.624 -11.227 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.035 8.351 -11.240 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.447 10.044 -11.605 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -1.862 8.757 -12.763 1.00 25.00 H new ATOM 549 N TYR B 16 -0.355 11.543 -16.791 1.00 25.00 N ATOM 550 CA TYR B 16 -0.685 12.667 -17.676 1.00 25.00 C ATOM 551 C TYR B 16 -1.988 12.398 -18.413 1.00 25.00 C ATOM 552 O TYR B 16 -2.777 13.299 -18.627 1.00 25.00 O ATOM 553 CB TYR B 16 0.413 12.903 -18.722 1.00 25.00 C ATOM 554 CG TYR B 16 1.576 13.732 -18.229 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.456 15.132 -18.100 1.00 25.00 C ATOM 556 CD2 TYR B 16 2.812 13.134 -17.908 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.547 15.918 -17.641 1.00 25.00 C ATOM 558 CE2 TYR B 16 3.909 13.921 -17.458 1.00 25.00 C ATOM 559 CZ TYR B 16 3.758 15.305 -17.325 1.00 25.00 C ATOM 560 OH TYR B 16 4.806 16.070 -16.879 1.00 25.00 O ATOM 0 H TYR B 16 0.537 11.091 -16.992 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.779 13.551 -17.045 1.00 25.00 H new ATOM 0 HB2 TYR B 16 0.789 11.938 -19.061 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -0.027 13.396 -19.589 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.523 15.612 -18.354 1.00 25.00 H new ATOM 0 HD2 TYR B 16 2.928 12.065 -18.005 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.438 16.987 -17.537 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.853 13.452 -17.221 1.00 25.00 H new ATOM 0 HH TYR B 16 5.579 15.494 -16.701 1.00 25.00 H new ATOM 570 N LEU B 17 -2.208 11.156 -18.815 1.00 25.00 N ATOM 571 CA LEU B 17 -3.427 10.814 -19.541 1.00 25.00 C ATOM 572 C LEU B 17 -4.667 10.823 -18.657 1.00 25.00 C ATOM 573 O LEU B 17 -5.731 11.260 -19.074 1.00 25.00 O ATOM 574 CB LEU B 17 -3.316 9.419 -20.143 1.00 25.00 C ATOM 575 CG LEU B 17 -2.184 9.154 -21.147 1.00 25.00 C ATOM 576 CD1 LEU B 17 -2.139 7.655 -21.464 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.369 9.959 -22.434 1.00 25.00 C ATOM 0 H LEU B 17 -1.570 10.376 -18.655 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.533 11.577 -20.312 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -3.208 8.709 -19.323 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.261 9.193 -20.638 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.243 9.471 -20.698 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.338 7.458 -22.176 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.956 7.095 -20.547 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -3.091 7.345 -21.894 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.548 9.744 -23.119 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.314 9.684 -22.903 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.377 11.023 -22.199 1.00 25.00 H new ATOM 589 N VAL B 18 -4.545 10.249 -17.470 1.00 25.00 N ATOM 590 CA VAL B 18 -5.707 10.036 -16.604 1.00 25.00 C ATOM 591 C VAL B 18 -6.146 11.319 -15.925 1.00 25.00 C ATOM 592 O VAL B 18 -7.337 11.614 -15.854 1.00 25.00 O ATOM 593 CB VAL B 18 -5.398 8.944 -15.544 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.575 8.743 -14.583 1.00 25.00 C ATOM 595 CG2 VAL B 18 -5.091 7.632 -16.254 1.00 25.00 C ATOM 0 H VAL B 18 -3.661 9.922 -17.081 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.529 9.699 -17.235 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.538 9.269 -14.958 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -6.323 7.972 -13.855 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.784 9.678 -14.063 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.456 8.436 -15.146 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.873 6.861 -15.515 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -5.952 7.331 -16.850 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -4.227 7.764 -16.906 1.00 25.00 H new ATOM 605 N CYS B 19 -5.193 12.101 -15.447 1.00 25.00 N ATOM 606 CA CYS B 19 -5.541 13.361 -14.800 1.00 25.00 C ATOM 607 C CYS B 19 -5.597 14.497 -15.819 1.00 25.00 C ATOM 608 O CYS B 19 -6.158 15.562 -15.544 1.00 25.00 O ATOM 609 CB CYS B 19 -4.593 13.663 -13.636 1.00 25.00 C ATOM 610 SG CYS B 19 -5.412 13.244 -12.058 1.00 25.00 S ATOM 0 H CYS B 19 -4.195 11.896 -15.491 1.00 25.00 H new ATOM 0 HA CYS B 19 -6.540 13.267 -14.373 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.673 13.089 -13.744 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -4.314 14.717 -13.644 1.00 25.00 H new ATOM 615 N GLY B 20 -5.104 14.256 -17.025 1.00 25.00 N ATOM 616 CA GLY B 20 -5.213 15.258 -18.068 1.00 25.00 C ATOM 617 C GLY B 20 -4.513 16.564 -17.738 1.00 25.00 C ATOM 618 O GLY B 20 -3.500 16.614 -17.043 1.00 25.00 O ATOM 0 H GLY B 20 -4.634 13.393 -17.300 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -4.795 14.856 -18.991 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -6.267 15.459 -18.257 1.00 25.00 H new ATOM 622 N GLU B 21 -5.087 17.642 -18.253 1.00 25.00 N ATOM 623 CA GLU B 21 -4.525 18.988 -18.106 1.00 25.00 C ATOM 624 C GLU B 21 -4.474 19.544 -16.681 1.00 25.00 C ATOM 625 O GLU B 21 -3.804 20.539 -16.443 1.00 25.00 O ATOM 626 CB GLU B 21 -5.310 19.975 -18.988 1.00 25.00 C ATOM 627 CG GLU B 21 -6.842 19.771 -19.042 1.00 25.00 C ATOM 628 CD GLU B 21 -7.480 19.745 -17.679 1.00 25.00 C ATOM 629 OE1 GLU B 21 -7.906 18.740 -17.172 1.00 25.00 O ATOM 630 OE2 GLU B 21 -7.495 20.898 -17.090 1.00 25.00 O ATOM 0 H GLU B 21 -5.956 17.614 -18.786 1.00 25.00 H new ATOM 0 HA GLU B 21 -3.486 18.883 -18.417 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -5.111 20.986 -18.632 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -4.920 19.912 -20.004 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -7.289 20.572 -19.631 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -7.061 18.836 -19.557 1.00 25.00 H new ATOM 638 N ARG B 22 -5.192 18.939 -15.744 1.00 25.00 N ATOM 639 CA ARG B 22 -5.228 19.463 -14.372 1.00 25.00 C ATOM 640 C ARG B 22 -3.919 19.194 -13.634 1.00 25.00 C ATOM 641 O ARG B 22 -3.646 19.796 -12.603 1.00 25.00 O ATOM 642 CB ARG B 22 -6.424 18.893 -13.598 1.00 25.00 C ATOM 643 CG ARG B 22 -6.146 17.599 -12.831 1.00 25.00 C ATOM 644 CD ARG B 22 -7.442 16.928 -12.439 1.00 25.00 C ATOM 645 NE ARG B 22 -8.066 16.300 -13.612 1.00 25.00 N ATOM 646 CZ ARG B 22 -9.284 15.781 -13.656 1.00 25.00 C ATOM 647 NH1 ARG B 22 -10.089 15.785 -12.623 1.00 25.00 N ATOM 648 NH2 ARG B 22 -9.696 15.246 -14.771 1.00 25.00 N ATOM 0 H ARG B 22 -5.750 18.099 -15.897 1.00 25.00 H new ATOM 0 HA ARG B 22 -5.351 20.544 -14.437 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -6.773 19.647 -12.892 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -7.238 18.713 -14.300 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -5.552 16.924 -13.447 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -5.558 17.817 -11.939 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -7.253 16.176 -11.673 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -8.122 17.661 -12.005 1.00 25.00 H new ATOM 0 HE ARG B 22 -7.512 16.260 -14.468 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -9.785 16.199 -11.742 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -11.020 15.374 -12.700 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -9.084 15.233 -15.587 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -10.630 14.840 -14.827 1.00 25.00 H new ATOM 662 N GLY B 23 -3.109 18.303 -14.187 1.00 25.00 N ATOM 663 CA GLY B 23 -1.829 17.983 -13.589 1.00 25.00 C ATOM 664 C GLY B 23 -1.938 16.973 -12.465 1.00 25.00 C ATOM 665 O GLY B 23 -3.020 16.487 -12.136 1.00 25.00 O ATOM 0 H GLY B 23 -3.318 17.793 -15.045 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -1.162 17.593 -14.358 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -1.374 18.897 -13.207 1.00 25.00 H new ATOM 669 N PHE B 24 -0.788 16.628 -11.910 1.00 25.00 N ATOM 670 CA PHE B 24 -0.661 15.642 -10.846 1.00 25.00 C ATOM 671 C PHE B 24 0.749 15.852 -10.328 1.00 25.00 C ATOM 672 O PHE B 24 1.500 16.634 -10.913 1.00 25.00 O ATOM 673 CB PHE B 24 -0.800 14.217 -11.399 1.00 25.00 C ATOM 674 CG PHE B 24 0.250 13.866 -12.409 1.00 25.00 C ATOM 675 CD1 PHE B 24 0.075 14.202 -13.759 1.00 25.00 C ATOM 676 CD2 PHE B 24 1.426 13.203 -12.017 1.00 25.00 C ATOM 677 CE1 PHE B 24 1.067 13.897 -14.708 1.00 25.00 C ATOM 678 CE2 PHE B 24 2.428 12.888 -12.960 1.00 25.00 C ATOM 679 CZ PHE B 24 2.245 13.236 -14.311 1.00 25.00 C ATOM 0 H PHE B 24 0.104 17.034 -12.192 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.429 15.757 -10.081 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -0.750 13.508 -10.573 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -1.784 14.106 -11.855 1.00 25.00 H new ATOM 0 HD1 PHE B 24 -0.830 14.700 -14.073 1.00 25.00 H new ATOM 0 HD2 PHE B 24 1.565 12.931 -10.981 1.00 25.00 H new ATOM 0 HE1 PHE B 24 0.925 14.170 -15.743 1.00 25.00 H new ATOM 0 HE2 PHE B 24 3.330 12.383 -12.646 1.00 25.00 H new ATOM 0 HZ PHE B 24 3.005 12.997 -15.040 1.00 25.00 H new ATOM 689 N PHE B 25 1.150 15.103 -9.312 1.00 25.00 N ATOM 690 CA PHE B 25 2.540 15.092 -8.880 1.00 25.00 C ATOM 691 C PHE B 25 2.908 13.634 -8.671 1.00 25.00 C ATOM 692 O PHE B 25 2.033 12.779 -8.562 1.00 25.00 O ATOM 693 CB PHE B 25 2.740 15.903 -7.594 1.00 25.00 C ATOM 694 CG PHE B 25 2.082 15.297 -6.387 1.00 25.00 C ATOM 695 CD1 PHE B 25 0.747 15.608 -6.069 1.00 25.00 C ATOM 696 CD2 PHE B 25 2.793 14.410 -5.554 1.00 25.00 C ATOM 697 CE1 PHE B 25 0.122 15.036 -4.939 1.00 25.00 C ATOM 698 CE2 PHE B 25 2.176 13.827 -4.421 1.00 25.00 C ATOM 699 CZ PHE B 25 0.838 14.143 -4.113 1.00 25.00 C ATOM 0 H PHE B 25 0.534 14.496 -8.772 1.00 25.00 H new ATOM 0 HA PHE B 25 3.181 15.559 -9.628 1.00 25.00 H new ATOM 0 HB2 PHE B 25 3.808 16.004 -7.402 1.00 25.00 H new ATOM 0 HB3 PHE B 25 2.347 16.908 -7.745 1.00 25.00 H new ATOM 0 HD1 PHE B 25 0.194 16.292 -6.696 1.00 25.00 H new ATOM 0 HD2 PHE B 25 3.821 14.172 -5.783 1.00 25.00 H new ATOM 0 HE1 PHE B 25 -0.904 15.282 -4.707 1.00 25.00 H new ATOM 0 HE2 PHE B 25 2.729 13.142 -3.795 1.00 25.00 H new ATOM 0 HZ PHE B 25 0.362 13.704 -3.249 1.00 25.00 H new ATOM 709 N TYR B 26 4.197 13.348 -8.625 1.00 25.00 N ATOM 710 CA TYR B 26 4.675 11.992 -8.410 1.00 25.00 C ATOM 711 C TYR B 26 5.957 12.119 -7.615 1.00 25.00 C ATOM 712 O TYR B 26 6.662 13.113 -7.749 1.00 25.00 O ATOM 713 CB TYR B 26 4.932 11.294 -9.750 1.00 25.00 C ATOM 714 CG TYR B 26 5.456 9.886 -9.579 1.00 25.00 C ATOM 715 CD1 TYR B 26 4.605 8.850 -9.146 1.00 25.00 C ATOM 716 CD2 TYR B 26 6.813 9.584 -9.826 1.00 25.00 C ATOM 717 CE1 TYR B 26 5.102 7.537 -8.951 1.00 25.00 C ATOM 718 CE2 TYR B 26 7.308 8.267 -9.643 1.00 25.00 C ATOM 719 CZ TYR B 26 6.448 7.257 -9.201 1.00 25.00 C ATOM 720 OH TYR B 26 6.928 5.988 -9.012 1.00 25.00 O ATOM 0 H TYR B 26 4.937 14.042 -8.734 1.00 25.00 H new ATOM 0 HA TYR B 26 3.939 11.390 -7.877 1.00 25.00 H new ATOM 0 HB2 TYR B 26 4.006 11.266 -10.325 1.00 25.00 H new ATOM 0 HB3 TYR B 26 5.649 11.877 -10.328 1.00 25.00 H new ATOM 0 HD1 TYR B 26 3.562 9.059 -8.960 1.00 25.00 H new ATOM 0 HD2 TYR B 26 7.482 10.364 -10.158 1.00 25.00 H new ATOM 0 HE1 TYR B 26 4.441 6.754 -8.610 1.00 25.00 H new ATOM 0 HE2 TYR B 26 8.346 8.045 -9.844 1.00 25.00 H new ATOM 0 HH TYR B 26 7.883 5.963 -9.232 1.00 25.00 H new