USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 SER OG : rot 163:sc= 0.0133 USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0.0118 USER MOD Set 2.1: A 5 GLN : amide:sc= 0.0352 X(o=0.071,f=0.051) USER MOD Set 2.2: A 19 TYR OH : rot 180:sc= 0.0353 USER MOD Single : A 8 THR OG1 : rot -160:sc= 0.376 USER MOD Single : A 9 SER OG : rot 180:sc= 0.134 USER MOD Single : A 15 GLN : amide:sc= 0.568 K(o=0.57,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.151 X(o=-0.15,f=0) USER MOD Single : A 21 ASN : amide:sc= 0.549 K(o=0.55,f=-0.69) USER MOD Single : B 1 PHE N :NH3+ -149:sc= 0.541 (180deg=-0.0159) USER MOD Single : B 3 ASN : amide:sc=-0.00261 X(o=-0.0026,f=-0.0026) USER MOD Single : B 4 GLN : amide:sc= 0.45 X(o=0.45,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.013 K(o=-0.013,f=-0.63) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc=-0.00624 X(o=-0.0062,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 24 HIS : no HD1:sc= -1.83 X(o=-1.8,f=-1.4) USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 48:sc= 0.14 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.889 2.734 0.826 1.00 0.00 N ATOM 11 CA ILE A 2 -7.228 1.747 -0.057 1.00 0.00 C ATOM 12 C ILE A 2 -8.199 0.610 -0.445 1.00 0.00 C ATOM 13 O ILE A 2 -9.163 0.346 0.271 1.00 0.00 O ATOM 14 CB ILE A 2 -5.918 1.244 0.614 1.00 0.00 C ATOM 15 CG1 ILE A 2 -4.714 1.670 -0.252 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.901 -0.250 0.992 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.376 1.160 0.278 1.00 0.00 C ATOM 0 HA ILE A 2 -6.946 2.222 -0.997 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.852 1.727 1.589 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.858 1.302 -1.268 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.683 2.758 -0.308 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.945 -0.498 1.452 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.707 -0.456 1.696 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.039 -0.854 0.095 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.573 1.496 -0.378 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.210 1.549 1.283 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.388 0.070 0.308 1.00 0.00 H new ATOM 29 N VAL A 3 -8.026 -0.143 -1.529 1.00 0.00 N ATOM 30 CA VAL A 3 -6.983 -0.168 -2.579 1.00 0.00 C ATOM 31 C VAL A 3 -6.887 1.100 -3.450 1.00 0.00 C ATOM 32 O VAL A 3 -5.848 1.352 -4.064 1.00 0.00 O ATOM 33 CB VAL A 3 -7.239 -1.416 -3.462 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.526 -1.321 -4.305 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.068 -1.791 -4.370 1.00 0.00 C ATOM 0 H VAL A 3 -8.718 -0.865 -1.729 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.019 -0.209 -2.071 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.363 -2.213 -2.729 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.641 -2.229 -4.897 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -9.386 -1.208 -3.645 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.463 -0.459 -4.970 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.328 -2.674 -4.954 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.850 -0.962 -5.043 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.189 -2.005 -3.761 1.00 0.00 H new ATOM 45 N GLU A 4 -7.947 1.913 -3.486 1.00 0.00 N ATOM 46 CA GLU A 4 -8.001 3.167 -4.251 1.00 0.00 C ATOM 47 C GLU A 4 -7.010 4.225 -3.717 1.00 0.00 C ATOM 48 O GLU A 4 -6.455 4.094 -2.623 1.00 0.00 O ATOM 49 CB GLU A 4 -9.438 3.726 -4.270 1.00 0.00 C ATOM 50 CG GLU A 4 -10.478 2.800 -4.918 1.00 0.00 C ATOM 51 CD GLU A 4 -10.287 2.676 -6.439 1.00 0.00 C ATOM 52 OE1 GLU A 4 -10.776 3.560 -7.184 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.674 1.686 -6.901 1.00 0.00 O1- ATOM 0 H GLU A 4 -8.808 1.716 -2.976 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.698 2.935 -5.272 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.746 3.935 -3.245 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.436 4.677 -4.802 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -10.412 1.811 -4.465 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -11.478 3.180 -4.710 1.00 0.00 H new ATOM 60 N GLN A 5 -6.768 5.265 -4.523 1.00 0.00 N ATOM 61 CA GLN A 5 -5.832 6.385 -4.319 1.00 0.00 C ATOM 62 C GLN A 5 -4.397 5.929 -4.612 1.00 0.00 C ATOM 63 O GLN A 5 -3.746 6.459 -5.512 1.00 0.00 O ATOM 64 CB GLN A 5 -5.928 7.038 -2.921 1.00 0.00 C ATOM 65 CG GLN A 5 -7.359 7.438 -2.517 1.00 0.00 C ATOM 66 CD GLN A 5 -7.406 8.234 -1.208 1.00 0.00 C ATOM 67 OE1 GLN A 5 -7.982 9.313 -1.129 1.00 0.00 O ATOM 68 NE2 GLN A 5 -6.812 7.757 -0.131 1.00 0.00 N ATOM 0 H GLN A 5 -7.262 5.356 -5.411 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.124 7.163 -5.024 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.532 6.345 -2.179 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.294 7.924 -2.900 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.804 8.033 -3.315 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.967 6.539 -2.412 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.326 6.861 -0.171 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.839 8.284 0.742 1.00 0.00 H new ATOM 77 N CYS A 6 -3.916 4.913 -3.890 1.00 0.00 N ATOM 78 CA CYS A 6 -2.540 4.416 -3.998 1.00 0.00 C ATOM 79 C CYS A 6 -2.286 3.648 -5.306 1.00 0.00 C ATOM 80 O CYS A 6 -1.247 3.832 -5.940 1.00 0.00 O ATOM 81 CB CYS A 6 -2.247 3.547 -2.774 1.00 0.00 C ATOM 82 SG CYS A 6 -0.502 3.151 -2.506 1.00 0.00 S ATOM 0 H CYS A 6 -4.477 4.406 -3.206 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.861 5.268 -4.025 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.627 4.056 -1.888 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.804 2.615 -2.869 1.00 0.00 H new ATOM 87 N CYS A 7 -3.264 2.854 -5.765 1.00 0.00 N ATOM 88 CA CYS A 7 -3.242 2.280 -7.119 1.00 0.00 C ATOM 89 C CYS A 7 -3.636 3.293 -8.214 1.00 0.00 C ATOM 90 O CYS A 7 -3.311 3.085 -9.388 1.00 0.00 O ATOM 91 CB CYS A 7 -4.153 1.050 -7.196 1.00 0.00 C ATOM 92 SG CYS A 7 -3.616 -0.388 -6.248 1.00 0.00 S ATOM 0 H CYS A 7 -4.083 2.594 -5.216 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.209 1.988 -7.311 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.147 1.336 -6.853 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.248 0.757 -8.242 1.00 0.00 H new ATOM 97 N THR A 8 -4.353 4.366 -7.843 1.00 0.00 N ATOM 98 CA THR A 8 -4.976 5.347 -8.754 1.00 0.00 C ATOM 99 C THR A 8 -3.991 6.420 -9.214 1.00 0.00 C ATOM 100 O THR A 8 -4.044 6.844 -10.367 1.00 0.00 O ATOM 101 CB THR A 8 -6.175 6.010 -8.059 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.961 5.029 -7.415 1.00 0.00 O ATOM 103 CG2 THR A 8 -7.082 6.769 -9.030 1.00 0.00 C ATOM 0 H THR A 8 -4.523 4.585 -6.861 1.00 0.00 H new ATOM 0 HA THR A 8 -5.306 4.805 -9.640 1.00 0.00 H new ATOM 0 HB THR A 8 -5.758 6.722 -7.346 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.860 5.384 -7.253 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.911 7.215 -8.480 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.510 7.554 -9.524 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.473 6.079 -9.778 1.00 0.00 H new ATOM 111 N SER A 9 -3.095 6.860 -8.333 1.00 0.00 N ATOM 112 CA SER A 9 -2.104 7.915 -8.595 1.00 0.00 C ATOM 113 C SER A 9 -0.736 7.596 -7.947 1.00 0.00 C ATOM 114 O SER A 9 -0.495 6.473 -7.497 1.00 0.00 O ATOM 115 CB SER A 9 -2.674 9.259 -8.107 1.00 0.00 C ATOM 116 OG SER A 9 -1.937 10.359 -8.632 1.00 0.00 O ATOM 0 H SER A 9 -3.032 6.484 -7.387 1.00 0.00 H new ATOM 0 HA SER A 9 -1.917 7.974 -9.667 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.719 9.343 -8.407 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.652 9.291 -7.018 1.00 0.00 H new ATOM 0 HG SER A 9 -2.324 11.198 -8.305 1.00 0.00 H new ATOM 122 N ILE A 10 0.179 8.573 -7.890 1.00 0.00 N ATOM 123 CA ILE A 10 1.496 8.433 -7.247 1.00 0.00 C ATOM 124 C ILE A 10 1.337 8.173 -5.743 1.00 0.00 C ATOM 125 O ILE A 10 0.752 8.979 -5.013 1.00 0.00 O ATOM 126 CB ILE A 10 2.385 9.670 -7.519 1.00 0.00 C ATOM 127 CG1 ILE A 10 2.757 9.826 -9.013 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.662 9.651 -6.656 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.654 8.716 -9.583 1.00 0.00 C ATOM 0 H ILE A 10 0.025 9.497 -8.294 1.00 0.00 H new ATOM 0 HA ILE A 10 2.000 7.571 -7.684 1.00 0.00 H new ATOM 0 HB ILE A 10 1.784 10.535 -7.239 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.838 9.865 -9.598 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.261 10.783 -9.148 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.262 10.535 -6.874 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.388 9.649 -5.601 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.241 8.755 -6.882 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.857 8.917 -10.635 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.593 8.688 -9.031 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.148 7.755 -9.488 1.00 0.00 H new ATOM 141 N CYS A 11 1.906 7.059 -5.279 1.00 0.00 N ATOM 142 CA CYS A 11 1.900 6.620 -3.885 1.00 0.00 C ATOM 143 C CYS A 11 3.327 6.501 -3.322 1.00 0.00 C ATOM 144 O CYS A 11 4.276 6.197 -4.051 1.00 0.00 O ATOM 145 CB CYS A 11 1.136 5.298 -3.812 1.00 0.00 C ATOM 146 SG CYS A 11 0.467 4.908 -2.178 1.00 0.00 S ATOM 0 H CYS A 11 2.404 6.412 -5.891 1.00 0.00 H new ATOM 0 HA CYS A 11 1.401 7.361 -3.261 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.316 5.327 -4.529 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.801 4.491 -4.121 1.00 0.00 H new ATOM 151 N SER A 12 3.476 6.743 -2.019 1.00 0.00 N ATOM 152 CA SER A 12 4.759 6.985 -1.339 1.00 0.00 C ATOM 153 C SER A 12 4.647 6.677 0.163 1.00 0.00 C ATOM 154 O SER A 12 3.542 6.682 0.701 1.00 0.00 O ATOM 155 CB SER A 12 5.158 8.465 -1.470 1.00 0.00 C ATOM 156 OG SER A 12 5.212 8.921 -2.812 1.00 0.00 O ATOM 0 H SER A 12 2.681 6.778 -1.381 1.00 0.00 H new ATOM 0 HA SER A 12 5.502 6.337 -1.805 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.445 9.075 -0.916 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.133 8.613 -1.005 1.00 0.00 H new ATOM 0 HG SER A 12 5.192 9.901 -2.826 1.00 0.00 H new ATOM 162 N LEU A 13 5.775 6.480 0.859 1.00 0.00 N ATOM 163 CA LEU A 13 5.864 6.140 2.291 1.00 0.00 C ATOM 164 C LEU A 13 4.900 6.905 3.222 1.00 0.00 C ATOM 165 O LEU A 13 4.193 6.287 4.013 1.00 0.00 O ATOM 166 CB LEU A 13 7.334 6.272 2.754 1.00 0.00 C ATOM 167 CG LEU A 13 8.045 7.615 2.439 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.970 8.027 3.591 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.874 7.544 1.144 1.00 0.00 C ATOM 0 H LEU A 13 6.693 6.556 0.422 1.00 0.00 H new ATOM 0 HA LEU A 13 5.526 5.107 2.378 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.367 6.114 3.832 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.909 5.467 2.296 1.00 0.00 H new ATOM 0 HG LEU A 13 7.257 8.356 2.309 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.457 8.971 3.347 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.385 8.146 4.503 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.727 7.257 3.743 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.353 8.507 0.965 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.637 6.772 1.242 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.220 7.303 0.306 1.00 0.00 H new ATOM 181 N TYR A 14 4.820 8.232 3.115 1.00 0.00 N ATOM 182 CA TYR A 14 3.961 9.080 3.961 1.00 0.00 C ATOM 183 C TYR A 14 2.453 8.923 3.679 1.00 0.00 C ATOM 184 O TYR A 14 1.632 9.158 4.568 1.00 0.00 O ATOM 185 CB TYR A 14 4.395 10.545 3.791 1.00 0.00 C ATOM 186 CG TYR A 14 4.587 10.987 2.352 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.474 11.339 1.566 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.873 10.975 1.779 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.637 11.651 0.203 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.047 11.296 0.421 1.00 0.00 C ATOM 191 CZ TYR A 14 4.930 11.645 -0.372 1.00 0.00 C ATOM 192 OH TYR A 14 5.100 11.944 -1.690 1.00 0.00 O ATOM 0 H TYR A 14 5.357 8.762 2.428 1.00 0.00 H new ATOM 0 HA TYR A 14 4.095 8.752 4.992 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.648 11.187 4.257 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.329 10.698 4.331 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.490 11.370 2.011 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.729 10.718 2.385 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.777 11.895 -0.403 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.034 11.276 -0.016 1.00 0.00 H new ATOM 0 HH TYR A 14 6.052 11.893 -1.917 1.00 0.00 H new ATOM 202 N GLN A 15 2.087 8.508 2.464 1.00 0.00 N ATOM 203 CA GLN A 15 0.717 8.143 2.094 1.00 0.00 C ATOM 204 C GLN A 15 0.431 6.693 2.512 1.00 0.00 C ATOM 205 O GLN A 15 -0.612 6.421 3.098 1.00 0.00 O ATOM 206 CB GLN A 15 0.542 8.320 0.574 1.00 0.00 C ATOM 207 CG GLN A 15 0.249 9.760 0.132 1.00 0.00 C ATOM 208 CD GLN A 15 -0.010 9.823 -1.378 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.145 9.875 -1.835 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.014 9.777 -2.208 1.00 0.00 N ATOM 0 H GLN A 15 2.749 8.414 1.693 1.00 0.00 H new ATOM 0 HA GLN A 15 0.008 8.790 2.610 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.448 7.977 0.074 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.271 7.677 0.237 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.618 10.141 0.671 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.091 10.403 0.388 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.965 9.733 -1.842 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.855 9.785 -3.215 1.00 0.00 H new ATOM 219 N LEU A 16 1.373 5.771 2.276 1.00 0.00 N ATOM 220 CA LEU A 16 1.289 4.361 2.663 1.00 0.00 C ATOM 221 C LEU A 16 1.105 4.174 4.175 1.00 0.00 C ATOM 222 O LEU A 16 0.365 3.287 4.598 1.00 0.00 O ATOM 223 CB LEU A 16 2.563 3.650 2.178 1.00 0.00 C ATOM 224 CG LEU A 16 2.624 3.405 0.659 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.022 2.900 0.282 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.595 2.360 0.223 1.00 0.00 C ATOM 0 H LEU A 16 2.243 5.996 1.794 1.00 0.00 H new ATOM 0 HA LEU A 16 0.406 3.925 2.196 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.428 4.244 2.472 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.645 2.692 2.691 1.00 0.00 H new ATOM 0 HG LEU A 16 2.404 4.347 0.156 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.068 2.726 -0.793 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.766 3.646 0.561 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.227 1.969 0.810 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.663 2.210 -0.854 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.794 1.418 0.734 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.594 2.707 0.478 1.00 0.00 H new ATOM 238 N GLU A 17 1.731 5.032 4.983 1.00 0.00 N ATOM 239 CA GLU A 17 1.612 5.006 6.443 1.00 0.00 C ATOM 240 C GLU A 17 0.168 5.203 6.933 1.00 0.00 C ATOM 241 O GLU A 17 -0.210 4.701 7.992 1.00 0.00 O ATOM 242 CB GLU A 17 2.547 6.051 7.061 1.00 0.00 C ATOM 243 CG GLU A 17 2.831 5.734 8.534 1.00 0.00 C ATOM 244 CD GLU A 17 3.838 6.726 9.131 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.424 7.831 9.557 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 5.050 6.408 9.192 1.00 0.00 O ATOM 0 H GLU A 17 2.342 5.773 4.639 1.00 0.00 H new ATOM 0 HA GLU A 17 1.910 4.011 6.773 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.484 6.080 6.505 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.097 7.040 6.979 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.901 5.769 9.102 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.220 4.720 8.622 1.00 0.00 H new ATOM 253 N ASN A 18 -0.673 5.882 6.148 1.00 0.00 N ATOM 254 CA ASN A 18 -2.088 6.082 6.477 1.00 0.00 C ATOM 255 C ASN A 18 -2.895 4.770 6.528 1.00 0.00 C ATOM 256 O ASN A 18 -3.962 4.726 7.144 1.00 0.00 O ATOM 257 CB ASN A 18 -2.747 7.040 5.470 1.00 0.00 C ATOM 258 CG ASN A 18 -2.072 8.404 5.284 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.221 9.046 4.250 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.331 8.910 6.256 1.00 0.00 N ATOM 0 H ASN A 18 -0.392 6.309 5.265 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.103 6.514 7.478 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.786 6.543 4.501 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.777 7.209 5.783 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.892 9.823 6.140 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.199 8.387 7.122 1.00 0.00 H new ATOM 267 N TYR A 19 -2.393 3.703 5.897 1.00 0.00 N ATOM 268 CA TYR A 19 -3.023 2.380 5.852 1.00 0.00 C ATOM 269 C TYR A 19 -2.312 1.358 6.766 1.00 0.00 C ATOM 270 O TYR A 19 -2.621 0.164 6.726 1.00 0.00 O ATOM 271 CB TYR A 19 -3.075 1.910 4.390 1.00 0.00 C ATOM 272 CG TYR A 19 -3.434 2.994 3.385 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.750 3.479 3.269 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.425 3.521 2.559 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.059 4.457 2.302 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.717 4.510 1.605 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.043 4.977 1.465 1.00 0.00 C ATOM 278 OH TYR A 19 -4.351 5.915 0.526 1.00 0.00 O ATOM 0 H TYR A 19 -1.510 3.738 5.388 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.038 2.457 6.242 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.104 1.493 4.122 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.803 1.103 4.308 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.524 3.102 3.921 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.412 3.160 2.660 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.074 4.811 2.199 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.932 4.911 0.982 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.540 6.167 0.037 1.00 0.00 H new ATOM 288 N CYS A 20 -1.355 1.804 7.592 1.00 0.00 N ATOM 289 CA CYS A 20 -0.679 0.949 8.566 1.00 0.00 C ATOM 290 C CYS A 20 -1.589 0.574 9.748 1.00 0.00 C ATOM 291 O CYS A 20 -2.471 1.343 10.143 1.00 0.00 O ATOM 292 CB CYS A 20 0.597 1.637 9.057 1.00 0.00 C ATOM 293 SG CYS A 20 1.943 1.752 7.857 1.00 0.00 S ATOM 0 H CYS A 20 -1.030 2.771 7.600 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.419 0.016 8.067 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.341 2.645 9.384 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.962 1.101 9.933 1.00 0.00 H new ATOM 298 N ASN A 21 -1.350 -0.593 10.353 1.00 0.00 N ATOM 299 CA ASN A 21 -2.054 -1.039 11.563 1.00 0.00 C ATOM 300 C ASN A 21 -1.719 -0.150 12.776 1.00 0.00 C ATOM 301 O ASN A 21 -0.548 0.009 13.150 1.00 0.00 O ATOM 302 CB ASN A 21 -1.719 -2.514 11.856 1.00 0.00 C ATOM 303 CG ASN A 21 -2.347 -3.511 10.882 1.00 0.00 C ATOM 304 OD1 ASN A 21 -3.302 -3.226 10.171 1.00 0.00 O ATOM 305 ND2 ASN A 21 -1.832 -4.725 10.841 1.00 0.00 N ATOM 0 H ASN A 21 -0.657 -1.261 10.016 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.125 -0.949 11.383 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.636 -2.639 11.836 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.049 -2.755 12.866 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.230 -5.427 10.217 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.036 -4.962 11.434 1.00 0.00 H new ATOM 313 N PHE B 1 11.826 2.271 -2.536 1.00 0.00 N ATOM 314 CA PHE B 1 11.231 1.839 -3.803 1.00 0.00 C ATOM 315 C PHE B 1 10.860 3.008 -4.736 1.00 0.00 C ATOM 316 O PHE B 1 10.670 2.786 -5.929 1.00 0.00 O ATOM 317 CB PHE B 1 10.033 0.909 -3.537 1.00 0.00 C ATOM 318 CG PHE B 1 9.114 1.346 -2.415 1.00 0.00 C ATOM 319 CD1 PHE B 1 8.096 2.290 -2.641 1.00 0.00 C ATOM 320 CD2 PHE B 1 9.314 0.822 -1.126 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.276 2.704 -1.574 1.00 0.00 C ATOM 322 CE2 PHE B 1 8.498 1.237 -0.061 1.00 0.00 C ATOM 323 CZ PHE B 1 7.481 2.179 -0.285 1.00 0.00 C ATOM 0 H1 PHE B 1 12.499 1.550 -2.205 1.00 0.00 H new ATOM 0 H2 PHE B 1 12.325 3.172 -2.676 1.00 0.00 H new ATOM 0 H3 PHE B 1 11.077 2.397 -1.826 1.00 0.00 H new ATOM 0 HA PHE B 1 11.995 1.279 -4.342 1.00 0.00 H new ATOM 0 HB2 PHE B 1 9.448 0.826 -4.453 1.00 0.00 H new ATOM 0 HB3 PHE B 1 10.411 -0.088 -3.308 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.944 2.696 -3.630 1.00 0.00 H new ATOM 0 HD2 PHE B 1 10.097 0.098 -0.954 1.00 0.00 H new ATOM 0 HE1 PHE B 1 6.490 3.424 -1.745 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.652 0.832 0.928 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.855 2.501 0.534 1.00 0.00 H new ATOM 333 N VAL B 2 10.792 4.235 -4.204 1.00 0.00 N ATOM 334 CA VAL B 2 10.573 5.524 -4.906 1.00 0.00 C ATOM 335 C VAL B 2 9.093 5.724 -5.280 1.00 0.00 C ATOM 336 O VAL B 2 8.391 4.777 -5.640 1.00 0.00 O ATOM 337 CB VAL B 2 11.489 5.727 -6.149 1.00 0.00 C ATOM 338 CG1 VAL B 2 11.411 7.162 -6.705 1.00 0.00 C ATOM 339 CG2 VAL B 2 12.971 5.452 -5.818 1.00 0.00 C ATOM 0 H VAL B 2 10.895 4.372 -3.199 1.00 0.00 H new ATOM 0 HA VAL B 2 10.858 6.293 -4.188 1.00 0.00 H new ATOM 0 HB VAL B 2 11.123 5.018 -6.891 1.00 0.00 H new ATOM 0 HG11 VAL B 2 12.067 7.253 -7.571 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.386 7.382 -7.002 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.725 7.868 -5.936 1.00 0.00 H new ATOM 0 HG21 VAL B 2 13.578 5.604 -6.711 1.00 0.00 H new ATOM 0 HG22 VAL B 2 13.301 6.134 -5.034 1.00 0.00 H new ATOM 0 HG23 VAL B 2 13.082 4.423 -5.475 1.00 0.00 H new ATOM 349 N ASN B 3 8.627 6.977 -5.211 1.00 0.00 N ATOM 350 CA ASN B 3 7.279 7.405 -5.610 1.00 0.00 C ATOM 351 C ASN B 3 6.890 6.928 -7.027 1.00 0.00 C ATOM 352 O ASN B 3 7.656 7.082 -7.981 1.00 0.00 O ATOM 353 CB ASN B 3 7.142 8.929 -5.430 1.00 0.00 C ATOM 354 CG ASN B 3 7.850 9.767 -6.493 1.00 0.00 C ATOM 355 OD1 ASN B 3 7.280 10.100 -7.526 1.00 0.00 O ATOM 356 ND2 ASN B 3 9.097 10.149 -6.274 1.00 0.00 N ATOM 0 H ASN B 3 9.197 7.748 -4.864 1.00 0.00 H new ATOM 0 HA ASN B 3 6.560 6.920 -4.950 1.00 0.00 H new ATOM 0 HB2 ASN B 3 6.083 9.187 -5.431 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.536 9.202 -4.451 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.584 10.720 -6.964 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.572 9.872 -5.415 1.00 0.00 H new ATOM 363 N GLN B 4 5.703 6.323 -7.154 1.00 0.00 N ATOM 364 CA GLN B 4 5.224 5.655 -8.372 1.00 0.00 C ATOM 365 C GLN B 4 3.737 5.289 -8.255 1.00 0.00 C ATOM 366 O GLN B 4 3.174 5.292 -7.160 1.00 0.00 O ATOM 367 CB GLN B 4 6.073 4.399 -8.674 1.00 0.00 C ATOM 368 CG GLN B 4 5.902 3.275 -7.637 1.00 0.00 C ATOM 369 CD GLN B 4 6.909 2.150 -7.863 1.00 0.00 C ATOM 370 OE1 GLN B 4 6.660 1.178 -8.565 1.00 0.00 O ATOM 371 NE2 GLN B 4 8.095 2.248 -7.300 1.00 0.00 N ATOM 0 H GLN B 4 5.029 6.283 -6.390 1.00 0.00 H new ATOM 0 HA GLN B 4 5.333 6.353 -9.202 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.804 4.017 -9.659 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.124 4.684 -8.719 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.028 3.682 -6.634 1.00 0.00 H new ATOM 0 HG3 GLN B 4 4.889 2.876 -7.695 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.316 3.052 -6.713 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.793 1.520 -7.451 1.00 0.00 H new ATOM 380 N HIS B 5 3.108 4.914 -9.370 1.00 0.00 N ATOM 381 CA HIS B 5 1.809 4.230 -9.367 1.00 0.00 C ATOM 382 C HIS B 5 2.004 2.765 -8.914 1.00 0.00 C ATOM 383 O HIS B 5 2.761 2.015 -9.541 1.00 0.00 O ATOM 384 CB HIS B 5 1.180 4.327 -10.767 1.00 0.00 C ATOM 385 CG HIS B 5 1.032 5.739 -11.273 1.00 0.00 C ATOM 386 ND1 HIS B 5 -0.036 6.596 -10.998 1.00 0.00 N ATOM 387 CD2 HIS B 5 1.919 6.389 -12.083 1.00 0.00 C ATOM 388 CE1 HIS B 5 0.241 7.743 -11.639 1.00 0.00 C ATOM 389 NE2 HIS B 5 1.408 7.650 -12.301 1.00 0.00 N ATOM 0 H HIS B 5 3.484 5.075 -10.304 1.00 0.00 H new ATOM 0 HA HIS B 5 1.125 4.706 -8.664 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.792 3.762 -11.470 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.198 3.854 -10.747 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.843 5.991 -12.477 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -0.388 8.621 -11.625 1.00 0.00 H new ATOM 0 HE2 HIS B 5 1.839 8.383 -12.865 1.00 0.00 H new ATOM 397 N LEU B 6 1.376 2.368 -7.802 1.00 0.00 N ATOM 398 CA LEU B 6 1.786 1.206 -6.996 1.00 0.00 C ATOM 399 C LEU B 6 0.571 0.323 -6.667 1.00 0.00 C ATOM 400 O LEU B 6 -0.398 0.821 -6.096 1.00 0.00 O ATOM 401 CB LEU B 6 2.417 1.794 -5.719 1.00 0.00 C ATOM 402 CG LEU B 6 3.221 0.807 -4.862 1.00 0.00 C ATOM 403 CD1 LEU B 6 4.658 0.664 -5.385 1.00 0.00 C ATOM 404 CD2 LEU B 6 3.263 1.346 -3.429 1.00 0.00 C ATOM 0 H LEU B 6 0.558 2.849 -7.429 1.00 0.00 H new ATOM 0 HA LEU B 6 2.492 0.567 -7.526 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.072 2.617 -6.005 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.623 2.218 -5.105 1.00 0.00 H new ATOM 0 HG LEU B 6 2.744 -0.172 -4.902 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.205 -0.041 -4.759 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.637 0.297 -6.411 1.00 0.00 H new ATOM 0 HD13 LEU B 6 5.154 1.634 -5.356 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.830 0.661 -2.799 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.742 2.325 -3.422 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.247 1.436 -3.044 1.00 0.00 H new ATOM 416 N CYS B 7 0.587 -0.974 -7.005 1.00 0.00 N ATOM 417 CA CYS B 7 -0.622 -1.816 -6.898 1.00 0.00 C ATOM 418 C CYS B 7 -0.340 -3.320 -6.748 1.00 0.00 C ATOM 419 O CYS B 7 0.677 -3.818 -7.233 1.00 0.00 O ATOM 420 CB CYS B 7 -1.549 -1.545 -8.092 1.00 0.00 C ATOM 421 SG CYS B 7 -3.291 -1.807 -7.676 1.00 0.00 S ATOM 0 H CYS B 7 1.412 -1.463 -7.352 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.114 -1.530 -5.968 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.409 -0.519 -8.434 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.273 -2.197 -8.920 1.00 0.00 H new ATOM 426 N GLY B 8 -1.238 -4.054 -6.078 1.00 0.00 N ATOM 427 CA GLY B 8 -1.141 -5.513 -5.903 1.00 0.00 C ATOM 428 C GLY B 8 0.044 -5.912 -5.025 1.00 0.00 C ATOM 429 O GLY B 8 0.199 -5.413 -3.910 1.00 0.00 O ATOM 0 H GLY B 8 -2.063 -3.648 -5.636 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.063 -5.886 -5.457 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.044 -5.989 -6.879 1.00 0.00 H new ATOM 433 N SER B 9 0.898 -6.800 -5.530 1.00 0.00 N ATOM 434 CA SER B 9 2.136 -7.226 -4.858 1.00 0.00 C ATOM 435 C SER B 9 3.027 -6.035 -4.470 1.00 0.00 C ATOM 436 O SER B 9 3.490 -5.965 -3.332 1.00 0.00 O ATOM 437 CB SER B 9 2.920 -8.186 -5.765 1.00 0.00 C ATOM 438 OG SER B 9 2.113 -9.288 -6.171 1.00 0.00 O ATOM 0 H SER B 9 0.752 -7.254 -6.432 1.00 0.00 H new ATOM 0 HA SER B 9 1.848 -7.734 -3.938 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.276 -7.650 -6.644 1.00 0.00 H new ATOM 0 HB3 SER B 9 3.800 -8.552 -5.237 1.00 0.00 H new ATOM 0 HG SER B 9 2.637 -9.882 -6.749 1.00 0.00 H new ATOM 444 N HIS B 10 3.185 -5.044 -5.361 1.00 0.00 N ATOM 445 CA HIS B 10 3.925 -3.801 -5.091 1.00 0.00 C ATOM 446 C HIS B 10 3.367 -3.053 -3.877 1.00 0.00 C ATOM 447 O HIS B 10 4.122 -2.560 -3.041 1.00 0.00 O ATOM 448 CB HIS B 10 3.848 -2.872 -6.313 1.00 0.00 C ATOM 449 CG HIS B 10 4.584 -3.332 -7.537 1.00 0.00 C ATOM 450 ND1 HIS B 10 4.621 -2.635 -8.743 1.00 0.00 N ATOM 451 CD2 HIS B 10 5.357 -4.448 -7.639 1.00 0.00 C ATOM 452 CE1 HIS B 10 5.422 -3.353 -9.546 1.00 0.00 C ATOM 453 NE2 HIS B 10 5.877 -4.451 -8.915 1.00 0.00 N ATOM 0 H HIS B 10 2.797 -5.084 -6.303 1.00 0.00 H new ATOM 0 HA HIS B 10 4.958 -4.080 -4.882 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.799 -2.735 -6.574 1.00 0.00 H new ATOM 0 HB3 HIS B 10 4.236 -1.894 -6.026 1.00 0.00 H new ATOM 0 HD2 HIS B 10 5.529 -5.187 -6.870 1.00 0.00 H new ATOM 0 HE1 HIS B 10 5.668 -3.085 -10.563 1.00 0.00 H new ATOM 0 HE2 HIS B 10 6.496 -5.159 -9.310 1.00 0.00 H new ATOM 461 N LEU B 11 2.037 -2.989 -3.778 1.00 0.00 N ATOM 462 CA LEU B 11 1.338 -2.324 -2.688 1.00 0.00 C ATOM 463 C LEU B 11 1.535 -3.084 -1.372 1.00 0.00 C ATOM 464 O LEU B 11 1.915 -2.470 -0.384 1.00 0.00 O ATOM 465 CB LEU B 11 -0.132 -2.132 -3.108 1.00 0.00 C ATOM 466 CG LEU B 11 -1.027 -1.369 -2.115 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.344 -0.074 -1.675 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.365 -1.056 -2.802 1.00 0.00 C ATOM 0 H LEU B 11 1.410 -3.406 -4.466 1.00 0.00 H new ATOM 0 HA LEU B 11 1.751 -1.334 -2.494 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.150 -1.604 -4.061 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.571 -3.115 -3.280 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.200 -1.980 -1.229 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.987 0.456 -0.973 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.604 -0.309 -1.192 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.161 0.555 -2.546 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -3.011 -0.515 -2.111 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.186 -0.444 -3.686 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.849 -1.987 -3.098 1.00 0.00 H new ATOM 480 N VAL B 12 1.377 -4.411 -1.370 1.00 0.00 N ATOM 481 CA VAL B 12 1.586 -5.238 -0.163 1.00 0.00 C ATOM 482 C VAL B 12 3.037 -5.184 0.335 1.00 0.00 C ATOM 483 O VAL B 12 3.255 -4.999 1.533 1.00 0.00 O ATOM 484 CB VAL B 12 1.168 -6.713 -0.402 1.00 0.00 C ATOM 485 CG1 VAL B 12 1.509 -7.649 0.773 1.00 0.00 C ATOM 486 CG2 VAL B 12 -0.338 -6.831 -0.681 1.00 0.00 C ATOM 0 H VAL B 12 1.103 -4.945 -2.195 1.00 0.00 H new ATOM 0 HA VAL B 12 0.947 -4.812 0.610 1.00 0.00 H new ATOM 0 HB VAL B 12 1.746 -7.028 -1.271 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.188 -8.663 0.535 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.585 -7.640 0.945 1.00 0.00 H new ATOM 0 HG13 VAL B 12 0.995 -7.307 1.671 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -0.597 -7.877 -0.844 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.897 -6.447 0.172 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.590 -6.252 -1.570 1.00 0.00 H new ATOM 496 N GLU B 13 4.021 -5.333 -0.559 1.00 0.00 N ATOM 497 CA GLU B 13 5.441 -5.343 -0.183 1.00 0.00 C ATOM 498 C GLU B 13 5.910 -3.966 0.322 1.00 0.00 C ATOM 499 O GLU B 13 6.653 -3.887 1.300 1.00 0.00 O ATOM 500 CB GLU B 13 6.323 -5.898 -1.325 1.00 0.00 C ATOM 501 CG GLU B 13 6.643 -4.937 -2.475 1.00 0.00 C ATOM 502 CD GLU B 13 7.544 -5.619 -3.517 1.00 0.00 C ATOM 503 OE1 GLU B 13 8.788 -5.577 -3.363 1.00 0.00 O ATOM 504 OE2 GLU B 13 7.022 -6.198 -4.498 1.00 0.00 O1- ATOM 0 H GLU B 13 3.858 -5.450 -1.559 1.00 0.00 H new ATOM 0 HA GLU B 13 5.557 -6.027 0.658 1.00 0.00 H new ATOM 0 HB2 GLU B 13 7.264 -6.238 -0.894 1.00 0.00 H new ATOM 0 HB3 GLU B 13 5.828 -6.775 -1.742 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.718 -4.606 -2.947 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.138 -4.047 -2.085 1.00 0.00 H new ATOM 511 N ALA B 14 5.424 -2.877 -0.287 1.00 0.00 N ATOM 512 CA ALA B 14 5.702 -1.508 0.138 1.00 0.00 C ATOM 513 C ALA B 14 5.047 -1.180 1.481 1.00 0.00 C ATOM 514 O ALA B 14 5.720 -0.661 2.375 1.00 0.00 O ATOM 515 CB ALA B 14 5.171 -0.573 -0.943 1.00 0.00 C ATOM 0 H ALA B 14 4.815 -2.929 -1.104 1.00 0.00 H new ATOM 0 HA ALA B 14 6.777 -1.386 0.274 1.00 0.00 H new ATOM 0 HB1 ALA B 14 5.363 0.461 -0.656 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.672 -0.787 -1.887 1.00 0.00 H new ATOM 0 HB3 ALA B 14 4.098 -0.724 -1.060 1.00 0.00 H new ATOM 521 N LEU B 15 3.758 -1.513 1.646 1.00 0.00 N ATOM 522 CA LEU B 15 3.054 -1.353 2.915 1.00 0.00 C ATOM 523 C LEU B 15 3.817 -2.066 4.027 1.00 0.00 C ATOM 524 O LEU B 15 4.150 -1.428 5.017 1.00 0.00 O ATOM 525 CB LEU B 15 1.597 -1.840 2.819 1.00 0.00 C ATOM 526 CG LEU B 15 0.628 -0.877 2.128 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.697 -1.578 1.810 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.339 0.366 2.982 1.00 0.00 C ATOM 0 H LEU B 15 3.180 -1.900 0.900 1.00 0.00 H new ATOM 0 HA LEU B 15 3.011 -0.291 3.156 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.583 -2.789 2.283 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.230 -2.037 3.826 1.00 0.00 H new ATOM 0 HG LEU B 15 1.112 -0.558 1.205 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.371 -0.876 1.319 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.511 -2.425 1.149 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.152 -1.932 2.735 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.353 1.020 2.451 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.105 0.061 3.930 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.269 0.901 3.173 1.00 0.00 H new ATOM 540 N TYR B 16 4.214 -3.327 3.845 1.00 0.00 N ATOM 541 CA TYR B 16 5.042 -4.028 4.828 1.00 0.00 C ATOM 542 C TYR B 16 6.383 -3.313 5.113 1.00 0.00 C ATOM 543 O TYR B 16 6.775 -3.211 6.276 1.00 0.00 O ATOM 544 CB TYR B 16 5.263 -5.478 4.379 1.00 0.00 C ATOM 545 CG TYR B 16 6.264 -6.189 5.268 1.00 0.00 C ATOM 546 CD1 TYR B 16 5.947 -6.438 6.617 1.00 0.00 C ATOM 547 CD2 TYR B 16 7.559 -6.457 4.785 1.00 0.00 C ATOM 548 CE1 TYR B 16 6.927 -6.939 7.493 1.00 0.00 C ATOM 549 CE2 TYR B 16 8.544 -6.964 5.654 1.00 0.00 C ATOM 550 CZ TYR B 16 8.230 -7.204 7.015 1.00 0.00 C ATOM 551 OH TYR B 16 9.183 -7.673 7.870 1.00 0.00 O ATOM 0 H TYR B 16 3.975 -3.884 3.025 1.00 0.00 H new ATOM 0 HA TYR B 16 4.501 -4.023 5.774 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.314 -6.014 4.397 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.617 -5.491 3.348 1.00 0.00 H new ATOM 0 HD1 TYR B 16 4.949 -6.244 6.980 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.797 -6.274 3.748 1.00 0.00 H new ATOM 0 HE1 TYR B 16 6.684 -7.121 8.529 1.00 0.00 H new ATOM 0 HE2 TYR B 16 9.538 -7.170 5.284 1.00 0.00 H new ATOM 0 HH TYR B 16 10.023 -7.804 7.383 1.00 0.00 H new ATOM 561 N LEU B 17 7.066 -2.767 4.098 1.00 0.00 N ATOM 562 CA LEU B 17 8.333 -2.050 4.283 1.00 0.00 C ATOM 563 C LEU B 17 8.162 -0.748 5.089 1.00 0.00 C ATOM 564 O LEU B 17 9.002 -0.434 5.933 1.00 0.00 O ATOM 565 CB LEU B 17 8.966 -1.774 2.904 1.00 0.00 C ATOM 566 CG LEU B 17 10.504 -1.779 2.957 1.00 0.00 C ATOM 567 CD1 LEU B 17 11.071 -3.202 3.100 1.00 0.00 C ATOM 568 CD2 LEU B 17 11.078 -1.136 1.686 1.00 0.00 C ATOM 0 H LEU B 17 6.756 -2.810 3.127 1.00 0.00 H new ATOM 0 HA LEU B 17 8.999 -2.682 4.870 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.627 -2.527 2.193 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.620 -0.809 2.534 1.00 0.00 H new ATOM 0 HG LEU B 17 10.798 -1.204 3.836 1.00 0.00 H new ATOM 0 HD11 LEU B 17 12.160 -3.158 3.133 1.00 0.00 H new ATOM 0 HD12 LEU B 17 10.698 -3.652 4.020 1.00 0.00 H new ATOM 0 HD13 LEU B 17 10.758 -3.806 2.248 1.00 0.00 H new ATOM 0 HD21 LEU B 17 12.167 -1.145 1.734 1.00 0.00 H new ATOM 0 HD22 LEU B 17 10.749 -1.699 0.813 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.726 -0.107 1.608 1.00 0.00 H new ATOM 580 N VAL B 18 7.070 -0.017 4.854 1.00 0.00 N ATOM 581 CA VAL B 18 6.710 1.227 5.569 1.00 0.00 C ATOM 582 C VAL B 18 6.264 0.931 7.005 1.00 0.00 C ATOM 583 O VAL B 18 6.788 1.495 7.964 1.00 0.00 O ATOM 584 CB VAL B 18 5.566 1.953 4.825 1.00 0.00 C ATOM 585 CG1 VAL B 18 5.018 3.185 5.569 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.068 2.445 3.458 1.00 0.00 C ATOM 0 H VAL B 18 6.387 -0.275 4.142 1.00 0.00 H new ATOM 0 HA VAL B 18 7.596 1.862 5.600 1.00 0.00 H new ATOM 0 HB VAL B 18 4.764 1.219 4.740 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.219 3.639 4.983 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.627 2.880 6.540 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.819 3.910 5.712 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.259 2.956 2.936 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.900 3.134 3.602 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.401 1.593 2.865 1.00 0.00 H new ATOM 596 N CYS B 19 5.276 0.046 7.137 1.00 0.00 N ATOM 597 CA CYS B 19 4.571 -0.279 8.377 1.00 0.00 C ATOM 598 C CYS B 19 5.372 -1.160 9.350 1.00 0.00 C ATOM 599 O CYS B 19 5.091 -1.160 10.551 1.00 0.00 O ATOM 600 CB CYS B 19 3.294 -1.012 7.963 1.00 0.00 C ATOM 601 SG CYS B 19 2.095 -0.071 6.975 1.00 0.00 S ATOM 0 H CYS B 19 4.928 -0.491 6.342 1.00 0.00 H new ATOM 0 HA CYS B 19 4.384 0.648 8.919 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.579 -1.899 7.397 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.793 -1.358 8.867 1.00 0.00 H new ATOM 606 N GLY B 20 6.347 -1.923 8.847 1.00 0.00 N ATOM 607 CA GLY B 20 7.160 -2.855 9.630 1.00 0.00 C ATOM 608 C GLY B 20 6.406 -4.127 10.022 1.00 0.00 C ATOM 609 O GLY B 20 5.383 -4.473 9.429 1.00 0.00 O ATOM 0 H GLY B 20 6.598 -1.908 7.859 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.045 -3.127 9.055 1.00 0.00 H new ATOM 0 HA3 GLY B 20 7.508 -2.354 10.533 1.00 0.00 H new ATOM 613 N GLU B 21 6.898 -4.805 11.062 1.00 0.00 N ATOM 614 CA GLU B 21 6.318 -6.038 11.622 1.00 0.00 C ATOM 615 C GLU B 21 4.867 -5.861 12.125 1.00 0.00 C ATOM 616 O GLU B 21 4.111 -6.834 12.200 1.00 0.00 O ATOM 617 CB GLU B 21 7.252 -6.536 12.743 1.00 0.00 C ATOM 618 CG GLU B 21 6.925 -7.950 13.242 1.00 0.00 C ATOM 619 CD GLU B 21 7.988 -8.439 14.238 1.00 0.00 C ATOM 620 OE1 GLU B 21 7.875 -8.136 15.450 1.00 0.00 O1- ATOM 621 OE2 GLU B 21 8.943 -9.138 13.818 1.00 0.00 O ATOM 0 H GLU B 21 7.738 -4.505 11.557 1.00 0.00 H new ATOM 0 HA GLU B 21 6.246 -6.781 10.827 1.00 0.00 H new ATOM 0 HB2 GLU B 21 8.280 -6.518 12.381 1.00 0.00 H new ATOM 0 HB3 GLU B 21 7.197 -5.843 13.583 1.00 0.00 H new ATOM 0 HG2 GLU B 21 5.945 -7.954 13.719 1.00 0.00 H new ATOM 0 HG3 GLU B 21 6.871 -8.635 12.396 1.00 0.00 H new ATOM 628 N ARG B 22 4.447 -4.619 12.412 1.00 0.00 N ATOM 629 CA ARG B 22 3.063 -4.268 12.776 1.00 0.00 C ATOM 630 C ARG B 22 2.066 -4.537 11.635 1.00 0.00 C ATOM 631 O ARG B 22 0.903 -4.858 11.895 1.00 0.00 O ATOM 632 CB ARG B 22 2.978 -2.787 13.185 1.00 0.00 C ATOM 633 CG ARG B 22 3.808 -2.461 14.436 1.00 0.00 C ATOM 634 CD ARG B 22 3.640 -0.989 14.831 1.00 0.00 C ATOM 635 NE ARG B 22 4.425 -0.668 16.035 1.00 0.00 N ATOM 636 CZ ARG B 22 4.475 0.507 16.652 1.00 0.00 C ATOM 637 NH1 ARG B 22 3.792 1.551 16.225 1.00 0.00 N1+ ATOM 638 NH2 ARG B 22 5.223 0.651 17.725 1.00 0.00 N ATOM 0 H ARG B 22 5.072 -3.813 12.398 1.00 0.00 H new ATOM 0 HA ARG B 22 2.789 -4.906 13.616 1.00 0.00 H new ATOM 0 HB2 ARG B 22 3.321 -2.167 12.357 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.936 -2.526 13.369 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.497 -3.102 15.261 1.00 0.00 H new ATOM 0 HG3 ARG B 22 4.860 -2.674 14.246 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.956 -0.350 14.006 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.587 -0.776 15.013 1.00 0.00 H new ATOM 0 HE ARG B 22 4.985 -1.422 16.434 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.202 1.471 15.397 1.00 0.00 H new ATOM 0 HH12 ARG B 22 3.853 2.439 16.723 1.00 0.00 H new ATOM 0 HH21 ARG B 22 5.762 -0.138 18.080 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.264 1.552 18.201 1.00 0.00 H new ATOM 652 N GLY B 23 2.515 -4.420 10.379 1.00 0.00 N ATOM 653 CA GLY B 23 1.744 -4.746 9.176 1.00 0.00 C ATOM 654 C GLY B 23 0.644 -3.739 8.835 1.00 0.00 C ATOM 655 O GLY B 23 0.629 -2.596 9.293 1.00 0.00 O ATOM 0 H GLY B 23 3.455 -4.085 10.167 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.428 -4.818 8.330 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.292 -5.729 9.305 1.00 0.00 H new ATOM 659 N HIS B 24 -0.282 -4.195 7.998 1.00 0.00 N ATOM 660 CA HIS B 24 -1.368 -3.420 7.394 1.00 0.00 C ATOM 661 C HIS B 24 -2.610 -4.300 7.123 1.00 0.00 C ATOM 662 O HIS B 24 -2.511 -5.528 7.034 1.00 0.00 O ATOM 663 CB HIS B 24 -0.840 -2.770 6.105 1.00 0.00 C ATOM 664 CG HIS B 24 -0.240 -3.754 5.135 1.00 0.00 C ATOM 665 ND1 HIS B 24 -0.900 -4.328 4.054 1.00 0.00 N ATOM 666 CD2 HIS B 24 1.068 -4.143 5.108 1.00 0.00 C ATOM 667 CE1 HIS B 24 0.028 -5.045 3.397 1.00 0.00 C ATOM 668 NE2 HIS B 24 1.219 -4.967 4.016 1.00 0.00 N ATOM 0 H HIS B 24 -0.298 -5.172 7.704 1.00 0.00 H new ATOM 0 HA HIS B 24 -1.692 -2.643 8.086 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -1.657 -2.241 5.614 1.00 0.00 H new ATOM 0 HB3 HIS B 24 -0.088 -2.025 6.365 1.00 0.00 H new ATOM 0 HD2 HIS B 24 1.838 -3.858 5.810 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -0.158 -5.608 2.494 1.00 0.00 H new ATOM 0 HE2 HIS B 24 2.079 -5.434 3.728 1.00 0.00 H new ATOM 676 N PHE B 25 -3.783 -3.671 7.000 1.00 0.00 N ATOM 677 CA PHE B 25 -5.069 -4.361 6.837 1.00 0.00 C ATOM 678 C PHE B 25 -5.367 -4.802 5.390 1.00 0.00 C ATOM 679 O PHE B 25 -6.254 -5.628 5.176 1.00 0.00 O ATOM 680 CB PHE B 25 -6.187 -3.473 7.412 1.00 0.00 C ATOM 681 CG PHE B 25 -6.209 -2.034 6.924 1.00 0.00 C ATOM 682 CD1 PHE B 25 -6.698 -1.721 5.641 1.00 0.00 C ATOM 683 CD2 PHE B 25 -5.753 -1.002 7.767 1.00 0.00 C ATOM 684 CE1 PHE B 25 -6.731 -0.383 5.205 1.00 0.00 C ATOM 685 CE2 PHE B 25 -5.798 0.336 7.336 1.00 0.00 C ATOM 686 CZ PHE B 25 -6.289 0.645 6.055 1.00 0.00 C ATOM 0 H PHE B 25 -3.868 -2.655 7.011 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.015 -5.296 7.395 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.147 -3.932 7.175 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.097 -3.467 8.498 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.048 -2.509 4.991 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -5.367 -1.239 8.748 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.096 -0.146 4.217 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -5.456 1.126 7.988 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.326 1.672 5.724 1.00 0.00 H new ATOM 696 N TYR B 26 -4.640 -4.282 4.397 1.00 0.00 N ATOM 697 CA TYR B 26 -4.788 -4.651 2.984 1.00 0.00 C ATOM 698 C TYR B 26 -4.038 -5.957 2.652 1.00 0.00 C ATOM 699 O TYR B 26 -2.823 -5.968 2.450 1.00 0.00 O ATOM 700 CB TYR B 26 -4.318 -3.470 2.123 1.00 0.00 C ATOM 701 CG TYR B 26 -4.235 -3.768 0.638 1.00 0.00 C ATOM 702 CD1 TYR B 26 -5.404 -3.855 -0.142 1.00 0.00 C ATOM 703 CD2 TYR B 26 -2.980 -3.994 0.042 1.00 0.00 C ATOM 704 CE1 TYR B 26 -5.317 -4.174 -1.512 1.00 0.00 C ATOM 705 CE2 TYR B 26 -2.883 -4.297 -1.325 1.00 0.00 C ATOM 706 CZ TYR B 26 -4.055 -4.391 -2.109 1.00 0.00 C ATOM 707 OH TYR B 26 -3.969 -4.695 -3.434 1.00 0.00 O ATOM 0 H TYR B 26 -3.918 -3.579 4.555 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.836 -4.855 2.765 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.999 -2.632 2.275 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.336 -3.150 2.472 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.369 -3.677 0.310 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -2.084 -3.934 0.642 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.216 -4.253 -2.106 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.915 -4.458 -1.777 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.028 -4.811 -3.683 1.00 0.00 H new ATOM 717 N THR B 27 -4.768 -7.073 2.570 1.00 0.00 N ATOM 718 CA THR B 27 -4.223 -8.409 2.277 1.00 0.00 C ATOM 719 C THR B 27 -5.089 -9.060 1.189 1.00 0.00 C ATOM 720 O THR B 27 -6.029 -9.788 1.521 1.00 0.00 O ATOM 721 CB THR B 27 -4.080 -9.251 3.557 1.00 0.00 C ATOM 722 OG1 THR B 27 -5.284 -9.256 4.296 1.00 0.00 O ATOM 723 CG2 THR B 27 -2.966 -8.695 4.456 1.00 0.00 C ATOM 0 H THR B 27 -5.779 -7.077 2.708 1.00 0.00 H new ATOM 0 HA THR B 27 -3.208 -8.332 1.888 1.00 0.00 H new ATOM 0 HB THR B 27 -3.834 -10.266 3.247 1.00 0.00 H new ATOM 0 HG1 THR B 27 -6.035 -9.447 3.696 1.00 0.00 H new ATOM 0 HG21 THR B 27 -2.884 -9.307 5.354 1.00 0.00 H new ATOM 0 HG22 THR B 27 -2.019 -8.714 3.916 1.00 0.00 H new ATOM 0 HG23 THR B 27 -3.203 -7.669 4.736 1.00 0.00 H new ATOM 731 N PRO B 28 -4.825 -8.755 -0.102 1.00 0.00 N ATOM 732 CA PRO B 28 -5.742 -9.027 -1.203 1.00 0.00 C ATOM 733 C PRO B 28 -5.915 -10.538 -1.459 1.00 0.00 C ATOM 734 O PRO B 28 -4.932 -11.276 -1.478 1.00 0.00 O ATOM 735 CB PRO B 28 -5.173 -8.290 -2.422 1.00 0.00 C ATOM 736 CG PRO B 28 -3.684 -8.169 -2.107 1.00 0.00 C ATOM 737 CD PRO B 28 -3.681 -7.998 -0.591 1.00 0.00 C ATOM 0 HA PRO B 28 -6.746 -8.673 -0.970 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -5.344 -8.847 -3.343 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -5.636 -7.312 -2.551 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -3.130 -9.055 -2.417 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -3.230 -7.317 -2.613 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -2.752 -8.370 -0.158 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -3.762 -6.946 -0.316 1.00 0.00 H new