USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 277 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 5 GLN :FLIP amide:sc= 0.334 F(o=0.074,f=0.65) USER MOD Set 1.2: A 19 TYR OH : rot 30:sc= 0.317 USER MOD Single : A 8 THR OG1 : rot -160:sc= -0.342 USER MOD Single : A 9 SER OG : rot 27:sc= 1.03 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0428 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.0782 K(o=0.078,f=-4.8!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : B 3 ASN : amide:sc= 0.397 K(o=0.4,f=-2.8!) USER MOD Single : B 4 GLN : amide:sc= 0.362 X(o=0.36,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.0727 X(o=-0.073,f=-0.033) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.269 X(o=-0.27,f=-0.094) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 19 CYS SG : rot -34:sc= 0.00123 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 2.145 -0.339 -2.586 1.00 25.00 N ATOM 10 CA ILE A 2 1.310 -0.827 -3.683 1.00 25.00 C ATOM 11 C ILE A 2 1.314 -2.354 -3.801 1.00 25.00 C ATOM 12 O ILE A 2 0.307 -2.964 -4.136 1.00 25.00 O ATOM 13 CB ILE A 2 1.755 -0.156 -5.036 1.00 25.00 C ATOM 14 CG1 ILE A 2 0.761 -0.475 -6.170 1.00 25.00 C ATOM 15 CG2 ILE A 2 3.190 -0.604 -5.452 1.00 25.00 C ATOM 16 CD1 ILE A 2 -0.568 0.281 -6.096 1.00 25.00 C ATOM 0 HA ILE A 2 0.282 -0.542 -3.459 1.00 25.00 H new ATOM 0 HB ILE A 2 1.764 0.921 -4.869 1.00 25.00 H new ATOM 0 HG12 ILE A 2 1.237 -0.250 -7.124 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.554 -1.545 -6.161 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.464 -0.121 -6.390 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.900 -0.318 -4.676 1.00 25.00 H new ATOM 0 HG23 ILE A 2 3.210 -1.686 -5.581 1.00 25.00 H new ATOM 0 HD11 ILE A 2 -1.199 -0.010 -6.935 1.00 25.00 H new ATOM 0 HD12 ILE A 2 -1.073 0.039 -5.161 1.00 25.00 H new ATOM 0 HD13 ILE A 2 -0.379 1.354 -6.139 1.00 25.00 H new ATOM 28 N VAL A 3 2.434 -2.980 -3.470 1.00 25.00 N ATOM 29 CA VAL A 3 2.541 -4.431 -3.534 1.00 25.00 C ATOM 30 C VAL A 3 1.608 -5.056 -2.500 1.00 25.00 C ATOM 31 O VAL A 3 0.842 -5.958 -2.813 1.00 25.00 O ATOM 32 CB VAL A 3 4.021 -4.890 -3.292 1.00 25.00 C ATOM 33 CG1 VAL A 3 4.118 -6.419 -3.153 1.00 25.00 C ATOM 34 CG2 VAL A 3 4.908 -4.407 -4.463 1.00 25.00 C ATOM 0 H VAL A 3 3.281 -2.507 -3.155 1.00 25.00 H new ATOM 0 HA VAL A 3 2.247 -4.765 -4.529 1.00 25.00 H new ATOM 0 HB VAL A 3 4.370 -4.448 -2.359 1.00 25.00 H new ATOM 0 HG11 VAL A 3 5.157 -6.704 -2.986 1.00 25.00 H new ATOM 0 HG12 VAL A 3 3.512 -6.747 -2.309 1.00 25.00 H new ATOM 0 HG13 VAL A 3 3.754 -6.891 -4.066 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.937 -4.726 -4.296 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.543 -4.835 -5.397 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.870 -3.319 -4.523 1.00 25.00 H new ATOM 44 N GLU A 4 1.625 -4.543 -1.278 1.00 25.00 N ATOM 45 CA GLU A 4 0.763 -5.078 -0.223 1.00 25.00 C ATOM 46 C GLU A 4 -0.704 -4.772 -0.490 1.00 25.00 C ATOM 47 O GLU A 4 -1.583 -5.502 -0.053 1.00 25.00 O ATOM 48 CB GLU A 4 1.161 -4.520 1.149 1.00 25.00 C ATOM 49 CG GLU A 4 2.519 -5.025 1.611 1.00 25.00 C ATOM 50 CD GLU A 4 2.590 -6.523 1.652 1.00 25.00 C ATOM 51 OE1 GLU A 4 3.318 -7.168 0.958 1.00 25.00 O ATOM 52 OE2 GLU A 4 1.750 -7.056 2.476 1.00 25.00 O ATOM 0 H GLU A 4 2.218 -3.765 -0.990 1.00 25.00 H new ATOM 0 HA GLU A 4 0.897 -6.160 -0.221 1.00 25.00 H new ATOM 0 HB2 GLU A 4 1.178 -3.431 1.104 1.00 25.00 H new ATOM 0 HB3 GLU A 4 0.405 -4.797 1.884 1.00 25.00 H new ATOM 0 HG2 GLU A 4 3.291 -4.646 0.942 1.00 25.00 H new ATOM 0 HG3 GLU A 4 2.733 -4.627 2.603 1.00 25.00 H new ATOM 60 N GLN A 5 -0.960 -3.706 -1.223 1.00 25.00 N ATOM 61 CA GLN A 5 -2.321 -3.311 -1.523 1.00 25.00 C ATOM 62 C GLN A 5 -2.935 -4.135 -2.660 1.00 25.00 C ATOM 63 O GLN A 5 -4.100 -4.498 -2.589 1.00 25.00 O ATOM 64 CB GLN A 5 -2.360 -1.829 -1.896 1.00 25.00 C ATOM 65 CG GLN A 5 -3.743 -1.199 -1.779 1.00 25.00 C ATOM 66 CD GLN A 5 -4.110 -0.873 -0.347 1.00 25.00 C ATOM 67 OE1 GLN A 5 -4.784 -1.777 0.319 1.00 25.00 O flip ATOM 68 NE2 GLN A 5 -3.796 0.201 0.149 1.00 25.00 N flip ATOM 0 H GLN A 5 -0.244 -3.099 -1.621 1.00 25.00 H new ATOM 0 HA GLN A 5 -2.912 -3.494 -0.626 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.668 -1.284 -1.254 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -2.004 -1.712 -2.920 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -3.776 -0.288 -2.376 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -4.486 -1.880 -2.195 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -3.271 0.882 -0.399 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -4.060 0.415 1.111 1.00 25.00 H new ATOM 77 N CYS A 6 -2.163 -4.381 -3.710 1.00 25.00 N ATOM 78 CA CYS A 6 -2.702 -5.007 -4.918 1.00 25.00 C ATOM 79 C CYS A 6 -2.206 -6.407 -5.229 1.00 25.00 C ATOM 80 O CYS A 6 -2.954 -7.211 -5.771 1.00 25.00 O ATOM 81 CB CYS A 6 -2.395 -4.120 -6.126 1.00 25.00 C ATOM 82 SG CYS A 6 -3.274 -2.535 -6.106 1.00 25.00 S ATOM 0 H CYS A 6 -1.168 -4.160 -3.754 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.768 -5.108 -4.717 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.322 -3.930 -6.163 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.655 -4.659 -7.037 1.00 25.00 H new ATOM 87 N CYS A 7 -0.949 -6.711 -4.949 1.00 25.00 N ATOM 88 CA CYS A 7 -0.457 -8.047 -5.260 1.00 25.00 C ATOM 89 C CYS A 7 -0.972 -8.961 -4.164 1.00 25.00 C ATOM 90 O CYS A 7 -1.551 -10.012 -4.435 1.00 25.00 O ATOM 91 CB CYS A 7 1.077 -8.074 -5.296 1.00 25.00 C ATOM 92 SG CYS A 7 1.811 -6.928 -6.512 1.00 25.00 S ATOM 0 H CYS A 7 -0.271 -6.079 -4.523 1.00 25.00 H new ATOM 0 HA CYS A 7 -0.804 -8.367 -6.243 1.00 25.00 H new ATOM 0 HB2 CYS A 7 1.458 -7.828 -4.305 1.00 25.00 H new ATOM 0 HB3 CYS A 7 1.407 -9.088 -5.522 1.00 25.00 H new ATOM 97 N THR A 8 -0.797 -8.528 -2.929 1.00 25.00 N ATOM 98 CA THR A 8 -1.225 -9.283 -1.755 1.00 25.00 C ATOM 99 C THR A 8 -2.758 -9.304 -1.562 1.00 25.00 C ATOM 100 O THR A 8 -3.345 -10.345 -1.271 1.00 25.00 O ATOM 101 CB THR A 8 -0.557 -8.656 -0.509 1.00 25.00 C ATOM 102 OG1 THR A 8 0.837 -8.471 -0.772 1.00 25.00 O ATOM 103 CG2 THR A 8 -0.718 -9.515 0.721 1.00 25.00 C ATOM 0 H THR A 8 -0.352 -7.638 -2.706 1.00 25.00 H new ATOM 0 HA THR A 8 -0.921 -10.320 -1.899 1.00 25.00 H new ATOM 0 HB THR A 8 -1.048 -7.703 -0.313 1.00 25.00 H new ATOM 0 HG1 THR A 8 1.321 -8.382 0.076 1.00 25.00 H new ATOM 0 HG21 THR A 8 -0.232 -9.032 1.569 1.00 25.00 H new ATOM 0 HG22 THR A 8 -1.778 -9.646 0.937 1.00 25.00 H new ATOM 0 HG23 THR A 8 -0.260 -10.489 0.547 1.00 25.00 H new ATOM 111 N SER A 9 -3.410 -8.158 -1.713 1.00 25.00 N ATOM 112 CA SER A 9 -4.857 -8.058 -1.482 1.00 25.00 C ATOM 113 C SER A 9 -5.600 -7.483 -2.676 1.00 25.00 C ATOM 114 O SER A 9 -5.028 -7.258 -3.732 1.00 25.00 O ATOM 115 CB SER A 9 -5.130 -7.217 -0.228 1.00 25.00 C ATOM 116 OG SER A 9 -4.584 -5.919 -0.344 1.00 25.00 O ATOM 0 H SER A 9 -2.967 -7.283 -1.994 1.00 25.00 H new ATOM 0 HA SER A 9 -5.232 -9.071 -1.334 1.00 25.00 H new ATOM 0 HB2 SER A 9 -6.205 -7.147 -0.063 1.00 25.00 H new ATOM 0 HB3 SER A 9 -4.706 -7.714 0.644 1.00 25.00 H new ATOM 0 HG SER A 9 -4.528 -5.671 -1.290 1.00 25.00 H new ATOM 122 N ILE A 10 -6.902 -7.304 -2.515 1.00 25.00 N ATOM 123 CA ILE A 10 -7.754 -6.723 -3.555 1.00 25.00 C ATOM 124 C ILE A 10 -7.623 -5.211 -3.431 1.00 25.00 C ATOM 125 O ILE A 10 -7.715 -4.678 -2.326 1.00 25.00 O ATOM 126 CB ILE A 10 -9.249 -7.119 -3.323 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.427 -8.655 -3.393 1.00 25.00 C ATOM 128 CG2 ILE A 10 -10.181 -6.396 -4.338 1.00 25.00 C ATOM 129 CD1 ILE A 10 -9.196 -9.282 -4.768 1.00 25.00 C ATOM 0 H ILE A 10 -7.403 -7.555 -1.663 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.452 -7.082 -4.539 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.535 -6.794 -2.323 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -8.740 -9.116 -2.683 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.437 -8.902 -3.065 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -11.215 -6.689 -4.155 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -10.083 -5.317 -4.218 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.899 -6.675 -5.353 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -9.346 -10.360 -4.706 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -9.900 -8.858 -5.484 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -8.177 -9.076 -5.095 1.00 25.00 H new ATOM 141 N CYS A 11 -7.438 -4.518 -4.551 1.00 25.00 N ATOM 142 CA CYS A 11 -7.391 -3.062 -4.551 1.00 25.00 C ATOM 143 C CYS A 11 -8.295 -2.543 -5.655 1.00 25.00 C ATOM 144 O CYS A 11 -8.581 -3.254 -6.616 1.00 25.00 O ATOM 145 CB CYS A 11 -5.963 -2.575 -4.744 1.00 25.00 C ATOM 146 SG CYS A 11 -5.215 -3.095 -6.315 1.00 25.00 S ATOM 0 H CYS A 11 -7.318 -4.943 -5.470 1.00 25.00 H new ATOM 0 HA CYS A 11 -7.741 -2.683 -3.591 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -5.950 -1.486 -4.689 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -5.350 -2.943 -3.921 1.00 25.00 H new ATOM 151 N SER A 12 -8.773 -1.310 -5.483 1.00 25.00 N ATOM 152 CA SER A 12 -9.711 -0.685 -6.420 1.00 25.00 C ATOM 153 C SER A 12 -9.080 0.565 -7.008 1.00 25.00 C ATOM 154 O SER A 12 -8.123 1.112 -6.455 1.00 25.00 O ATOM 155 CB SER A 12 -11.010 -0.301 -5.691 1.00 25.00 C ATOM 156 OG SER A 12 -11.979 0.225 -6.584 1.00 25.00 O ATOM 0 H SER A 12 -8.522 -0.716 -4.692 1.00 25.00 H new ATOM 0 HA SER A 12 -9.942 -1.393 -7.216 1.00 25.00 H new ATOM 0 HB2 SER A 12 -11.417 -1.178 -5.188 1.00 25.00 H new ATOM 0 HB3 SER A 12 -10.789 0.436 -4.919 1.00 25.00 H new ATOM 0 HG SER A 12 -12.791 0.456 -6.086 1.00 25.00 H new ATOM 162 N LEU A 13 -9.667 1.047 -8.095 1.00 25.00 N ATOM 163 CA LEU A 13 -9.219 2.266 -8.776 1.00 25.00 C ATOM 164 C LEU A 13 -9.118 3.459 -7.828 1.00 25.00 C ATOM 165 O LEU A 13 -8.228 4.301 -7.950 1.00 25.00 O ATOM 166 CB LEU A 13 -10.181 2.599 -9.931 1.00 25.00 C ATOM 167 CG LEU A 13 -11.650 2.864 -9.591 1.00 25.00 C ATOM 168 CD1 LEU A 13 -12.025 4.298 -9.957 1.00 25.00 C ATOM 169 CD2 LEU A 13 -12.530 1.876 -10.336 1.00 25.00 C ATOM 0 H LEU A 13 -10.473 0.604 -8.536 1.00 25.00 H new ATOM 0 HA LEU A 13 -8.219 2.074 -9.164 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -9.794 3.479 -10.445 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -10.147 1.774 -10.642 1.00 25.00 H new ATOM 0 HG LEU A 13 -11.801 2.734 -8.519 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -13.072 4.474 -9.711 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -11.398 4.992 -9.397 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -11.873 4.453 -11.025 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -13.576 2.065 -10.093 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -12.380 1.992 -11.409 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -12.267 0.860 -10.041 1.00 25.00 H new ATOM 181 N TYR A 14 -10.015 3.490 -6.857 1.00 25.00 N ATOM 182 CA TYR A 14 -10.067 4.543 -5.856 1.00 25.00 C ATOM 183 C TYR A 14 -8.762 4.628 -5.069 1.00 25.00 C ATOM 184 O TYR A 14 -8.275 5.708 -4.768 1.00 25.00 O ATOM 185 CB TYR A 14 -11.216 4.232 -4.899 1.00 25.00 C ATOM 186 CG TYR A 14 -11.585 5.376 -3.994 1.00 25.00 C ATOM 187 CD1 TYR A 14 -12.523 6.340 -4.403 1.00 25.00 C ATOM 188 CD2 TYR A 14 -11.023 5.489 -2.705 1.00 25.00 C ATOM 189 CE1 TYR A 14 -12.892 7.414 -3.541 1.00 25.00 C ATOM 190 CE2 TYR A 14 -11.386 6.566 -1.839 1.00 25.00 C ATOM 191 CZ TYR A 14 -12.313 7.520 -2.271 1.00 25.00 C ATOM 192 OH TYR A 14 -12.663 8.568 -1.466 1.00 25.00 O ATOM 0 H TYR A 14 -10.735 2.777 -6.740 1.00 25.00 H new ATOM 0 HA TYR A 14 -10.219 5.501 -6.354 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -12.092 3.945 -5.481 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -10.943 3.372 -4.288 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.970 6.266 -5.383 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.309 4.752 -2.368 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.617 8.145 -3.867 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -10.947 6.643 -0.855 1.00 25.00 H new ATOM 0 HH TYR A 14 -12.179 8.504 -0.617 1.00 25.00 H new ATOM 202 N GLN A 15 -8.181 3.482 -4.755 1.00 25.00 N ATOM 203 CA GLN A 15 -6.931 3.456 -4.016 1.00 25.00 C ATOM 204 C GLN A 15 -5.767 3.681 -4.968 1.00 25.00 C ATOM 205 O GLN A 15 -4.826 4.394 -4.654 1.00 25.00 O ATOM 206 CB GLN A 15 -6.777 2.109 -3.317 1.00 25.00 C ATOM 207 CG GLN A 15 -7.846 1.866 -2.263 1.00 25.00 C ATOM 208 CD GLN A 15 -7.896 0.434 -1.827 1.00 25.00 C ATOM 209 OE1 GLN A 15 -8.034 -0.465 -2.652 1.00 25.00 O ATOM 210 NE2 GLN A 15 -7.811 0.207 -0.551 1.00 25.00 N ATOM 0 H GLN A 15 -8.552 2.564 -4.998 1.00 25.00 H new ATOM 0 HA GLN A 15 -6.937 4.249 -3.268 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -6.818 1.313 -4.060 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.794 2.058 -2.849 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.652 2.501 -1.398 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -8.818 2.157 -2.660 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -7.697 0.985 0.099 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -7.858 -0.749 -0.199 1.00 25.00 H new ATOM 219 N LEU A 16 -5.869 3.096 -6.149 1.00 25.00 N ATOM 220 CA LEU A 16 -4.839 3.222 -7.192 1.00 25.00 C ATOM 221 C LEU A 16 -4.526 4.682 -7.509 1.00 25.00 C ATOM 222 O LEU A 16 -3.382 5.045 -7.701 1.00 25.00 O ATOM 223 CB LEU A 16 -5.322 2.535 -8.456 1.00 25.00 C ATOM 224 CG LEU A 16 -4.877 1.105 -8.789 1.00 25.00 C ATOM 225 CD1 LEU A 16 -3.430 1.076 -9.173 1.00 25.00 C ATOM 226 CD2 LEU A 16 -5.115 0.148 -7.653 1.00 25.00 C ATOM 0 H LEU A 16 -6.664 2.518 -6.422 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.928 2.753 -6.820 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -6.412 2.532 -8.423 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -5.030 3.166 -9.296 1.00 25.00 H new ATOM 0 HG LEU A 16 -5.487 0.779 -9.632 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -3.136 0.052 -9.405 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -3.273 1.706 -10.049 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.826 1.448 -8.345 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -4.783 -0.849 -7.942 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -4.557 0.477 -6.777 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -6.179 0.121 -7.416 1.00 25.00 H new ATOM 238 N GLU A 17 -5.549 5.527 -7.506 1.00 25.00 N ATOM 239 CA GLU A 17 -5.356 6.961 -7.738 1.00 25.00 C ATOM 240 C GLU A 17 -4.374 7.606 -6.748 1.00 25.00 C ATOM 241 O GLU A 17 -3.612 8.501 -7.123 1.00 25.00 O ATOM 242 CB GLU A 17 -6.708 7.678 -7.623 1.00 25.00 C ATOM 243 CG GLU A 17 -7.597 7.467 -8.843 1.00 25.00 C ATOM 244 CD GLU A 17 -8.952 8.070 -8.667 1.00 25.00 C ATOM 245 OE1 GLU A 17 -9.855 7.533 -8.092 1.00 25.00 O ATOM 246 OE2 GLU A 17 -9.072 9.236 -9.225 1.00 25.00 O ATOM 0 H GLU A 17 -6.518 5.251 -7.347 1.00 25.00 H new ATOM 0 HA GLU A 17 -4.931 7.065 -8.736 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -7.228 7.321 -6.734 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -6.537 8.746 -7.485 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -7.118 7.904 -9.719 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -7.699 6.399 -9.035 1.00 25.00 H new ATOM 254 N ASN A 18 -4.350 7.141 -5.506 1.00 25.00 N ATOM 255 CA ASN A 18 -3.450 7.723 -4.500 1.00 25.00 C ATOM 256 C ASN A 18 -1.998 7.357 -4.766 1.00 25.00 C ATOM 257 O ASN A 18 -1.090 7.997 -4.257 1.00 25.00 O ATOM 258 CB ASN A 18 -3.842 7.254 -3.094 1.00 25.00 C ATOM 259 CG ASN A 18 -5.189 7.782 -2.667 1.00 25.00 C ATOM 260 OD1 ASN A 18 -5.531 8.921 -2.920 1.00 25.00 O ATOM 261 ND2 ASN A 18 -5.966 6.945 -2.028 1.00 25.00 N ATOM 0 H ASN A 18 -4.931 6.374 -5.167 1.00 25.00 H new ATOM 0 HA ASN A 18 -3.550 8.806 -4.566 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -3.857 6.164 -3.068 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -3.084 7.579 -2.381 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -6.894 7.241 -1.724 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -5.644 5.997 -1.834 1.00 25.00 H new ATOM 268 N TYR A 19 -1.772 6.350 -5.603 1.00 25.00 N ATOM 269 CA TYR A 19 -0.416 5.950 -5.973 1.00 25.00 C ATOM 270 C TYR A 19 0.016 6.682 -7.232 1.00 25.00 C ATOM 271 O TYR A 19 1.126 6.482 -7.720 1.00 25.00 O ATOM 272 CB TYR A 19 -0.354 4.445 -6.211 1.00 25.00 C ATOM 273 CG TYR A 19 -0.695 3.640 -4.989 1.00 25.00 C ATOM 274 CD1 TYR A 19 0.279 3.365 -4.009 1.00 25.00 C ATOM 275 CD2 TYR A 19 -1.996 3.148 -4.793 1.00 25.00 C ATOM 276 CE1 TYR A 19 -0.047 2.599 -2.863 1.00 25.00 C ATOM 277 CE2 TYR A 19 -2.336 2.394 -3.663 1.00 25.00 C ATOM 278 CZ TYR A 19 -1.346 2.123 -2.692 1.00 25.00 C ATOM 279 OH TYR A 19 -1.621 1.396 -1.562 1.00 25.00 O ATOM 0 H TYR A 19 -2.509 5.795 -6.039 1.00 25.00 H new ATOM 0 HA TYR A 19 0.257 6.208 -5.156 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.041 4.182 -7.015 1.00 25.00 H new ATOM 0 HB3 TYR A 19 0.648 4.177 -6.547 1.00 25.00 H new ATOM 0 HD1 TYR A 19 1.284 3.742 -4.133 1.00 25.00 H new ATOM 0 HD2 TYR A 19 -2.754 3.357 -5.533 1.00 25.00 H new ATOM 0 HE1 TYR A 19 0.710 2.384 -2.123 1.00 25.00 H new ATOM 0 HE2 TYR A 19 -3.343 2.024 -3.535 1.00 25.00 H new ATOM 0 HH TYR A 19 -1.040 1.695 -0.831 1.00 25.00 H new ATOM 337 N VAL B 2 -12.009 -3.496 -12.933 1.00 25.00 N ATOM 338 CA VAL B 2 -12.500 -4.403 -11.891 1.00 25.00 C ATOM 339 C VAL B 2 -11.466 -4.467 -10.785 1.00 25.00 C ATOM 340 O VAL B 2 -10.270 -4.668 -11.053 1.00 25.00 O ATOM 341 CB VAL B 2 -12.735 -5.840 -12.433 1.00 25.00 C ATOM 342 CG1 VAL B 2 -13.265 -6.758 -11.314 1.00 25.00 C ATOM 343 CG2 VAL B 2 -13.750 -5.803 -13.585 1.00 25.00 C ATOM 0 HA VAL B 2 -13.453 -4.019 -11.528 1.00 25.00 H new ATOM 0 HB VAL B 2 -11.785 -6.233 -12.794 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -13.424 -7.761 -11.711 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -12.538 -6.800 -10.503 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -14.208 -6.364 -10.936 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -13.911 -6.813 -13.961 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -14.695 -5.395 -13.225 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -13.366 -5.174 -14.388 1.00 25.00 H new ATOM 353 N ASN B 3 -11.923 -4.314 -9.554 1.00 25.00 N ATOM 354 CA ASN B 3 -11.061 -4.423 -8.376 1.00 25.00 C ATOM 355 C ASN B 3 -10.694 -5.890 -8.197 1.00 25.00 C ATOM 356 O ASN B 3 -11.564 -6.762 -8.116 1.00 25.00 O ATOM 357 CB ASN B 3 -11.778 -3.870 -7.139 1.00 25.00 C ATOM 358 CG ASN B 3 -13.145 -4.472 -6.942 1.00 25.00 C ATOM 359 OD1 ASN B 3 -14.057 -4.212 -7.712 1.00 25.00 O ATOM 360 ND2 ASN B 3 -13.299 -5.250 -5.921 1.00 25.00 N ATOM 0 H ASN B 3 -12.899 -4.111 -9.337 1.00 25.00 H new ATOM 0 HA ASN B 3 -10.153 -3.835 -8.509 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -11.170 -4.063 -6.255 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -11.872 -2.788 -7.232 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -14.208 -5.672 -5.734 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -12.511 -5.441 -5.302 1.00 25.00 H new ATOM 367 N GLN B 4 -9.403 -6.172 -8.220 1.00 25.00 N ATOM 368 CA GLN B 4 -8.906 -7.539 -8.239 1.00 25.00 C ATOM 369 C GLN B 4 -7.447 -7.504 -7.792 1.00 25.00 C ATOM 370 O GLN B 4 -6.908 -6.415 -7.581 1.00 25.00 O ATOM 371 CB GLN B 4 -9.015 -8.103 -9.666 1.00 25.00 C ATOM 372 CG GLN B 4 -8.142 -7.366 -10.693 1.00 25.00 C ATOM 373 CD GLN B 4 -8.469 -7.767 -12.110 1.00 25.00 C ATOM 374 OE1 GLN B 4 -8.043 -8.808 -12.591 1.00 25.00 O ATOM 375 NE2 GLN B 4 -9.223 -6.947 -12.787 1.00 25.00 N ATOM 0 H GLN B 4 -8.670 -5.462 -8.226 1.00 25.00 H new ATOM 0 HA GLN B 4 -9.488 -8.177 -7.574 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -8.733 -9.156 -9.653 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -10.056 -8.055 -9.987 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -8.280 -6.291 -10.580 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -7.091 -7.575 -10.491 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -9.560 -6.088 -12.353 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -9.476 -7.165 -13.751 1.00 25.00 H new ATOM 384 N HIS B 5 -6.812 -8.664 -7.690 1.00 25.00 N ATOM 385 CA HIS B 5 -5.376 -8.714 -7.402 1.00 25.00 C ATOM 386 C HIS B 5 -4.637 -8.279 -8.655 1.00 25.00 C ATOM 387 O HIS B 5 -4.939 -8.738 -9.755 1.00 25.00 O ATOM 388 CB HIS B 5 -4.939 -10.130 -7.008 1.00 25.00 C ATOM 389 CG HIS B 5 -5.543 -10.601 -5.727 1.00 25.00 C ATOM 390 ND1 HIS B 5 -5.046 -10.258 -4.469 1.00 25.00 N ATOM 391 CD2 HIS B 5 -6.615 -11.397 -5.478 1.00 25.00 C ATOM 392 CE1 HIS B 5 -5.799 -10.845 -3.539 1.00 25.00 C ATOM 393 NE2 HIS B 5 -6.740 -11.538 -4.132 1.00 25.00 N ATOM 0 H HIS B 5 -7.257 -9.575 -7.800 1.00 25.00 H new ATOM 0 HA HIS B 5 -5.148 -8.054 -6.565 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -5.211 -10.821 -7.805 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -3.853 -10.156 -6.920 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -7.258 -11.842 -6.223 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -5.657 -10.763 -2.472 1.00 25.00 H new ATOM 0 HE2 HIS B 5 -7.452 -12.094 -3.659 1.00 25.00 H new ATOM 402 N LEU B 6 -3.679 -7.380 -8.499 1.00 25.00 N ATOM 403 CA LEU B 6 -2.924 -6.834 -9.620 1.00 25.00 C ATOM 404 C LEU B 6 -1.469 -6.770 -9.222 1.00 25.00 C ATOM 405 O LEU B 6 -1.148 -6.392 -8.106 1.00 25.00 O ATOM 406 CB LEU B 6 -3.418 -5.426 -9.957 1.00 25.00 C ATOM 407 CG LEU B 6 -4.802 -5.379 -10.614 1.00 25.00 C ATOM 408 CD1 LEU B 6 -5.453 -4.017 -10.379 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.698 -5.678 -12.114 1.00 25.00 C ATOM 0 H LEU B 6 -3.401 -7.006 -7.591 1.00 25.00 H new ATOM 0 HA LEU B 6 -3.056 -7.469 -10.496 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.444 -4.835 -9.042 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -2.697 -4.951 -10.623 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.429 -6.145 -10.158 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -6.435 -3.997 -10.851 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -5.561 -3.845 -9.308 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -4.827 -3.235 -10.810 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.691 -5.640 -12.562 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -4.057 -4.936 -12.589 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -4.273 -6.671 -12.258 1.00 25.00 H new ATOM 421 N CYS B 7 -0.581 -7.124 -10.139 1.00 25.00 N ATOM 422 CA CYS B 7 0.848 -7.075 -9.857 1.00 25.00 C ATOM 423 C CYS B 7 1.623 -6.850 -11.146 1.00 25.00 C ATOM 424 O CYS B 7 1.053 -6.957 -12.242 1.00 25.00 O ATOM 425 CB CYS B 7 1.274 -8.370 -9.158 1.00 25.00 C ATOM 426 SG CYS B 7 2.614 -8.137 -7.941 1.00 25.00 S ATOM 0 H CYS B 7 -0.820 -7.446 -11.077 1.00 25.00 H new ATOM 0 HA CYS B 7 1.068 -6.241 -9.190 1.00 25.00 H new ATOM 0 HB2 CYS B 7 0.409 -8.803 -8.655 1.00 25.00 H new ATOM 0 HB3 CYS B 7 1.599 -9.089 -9.910 1.00 25.00 H new ATOM 431 N GLY B 8 2.908 -6.522 -11.015 1.00 25.00 N ATOM 432 CA GLY B 8 3.771 -6.338 -12.172 1.00 25.00 C ATOM 433 C GLY B 8 3.257 -5.379 -13.233 1.00 25.00 C ATOM 434 O GLY B 8 2.667 -4.336 -12.933 1.00 25.00 O ATOM 0 H GLY B 8 3.371 -6.379 -10.117 1.00 25.00 H new ATOM 0 HA2 GLY B 8 4.741 -5.981 -11.825 1.00 25.00 H new ATOM 0 HA3 GLY B 8 3.936 -7.310 -12.637 1.00 25.00 H new ATOM 438 N SER B 9 3.479 -5.743 -14.495 1.00 25.00 N ATOM 439 CA SER B 9 3.032 -4.934 -15.622 1.00 25.00 C ATOM 440 C SER B 9 1.515 -4.790 -15.629 1.00 25.00 C ATOM 441 O SER B 9 0.988 -3.775 -16.070 1.00 25.00 O ATOM 442 CB SER B 9 3.496 -5.578 -16.924 1.00 25.00 C ATOM 443 OG SER B 9 3.129 -6.945 -16.946 1.00 25.00 O ATOM 0 H SER B 9 3.968 -6.598 -14.761 1.00 25.00 H new ATOM 0 HA SER B 9 3.466 -3.939 -15.526 1.00 25.00 H new ATOM 0 HB2 SER B 9 3.052 -5.060 -17.774 1.00 25.00 H new ATOM 0 HB3 SER B 9 4.577 -5.482 -17.022 1.00 25.00 H new ATOM 0 HG SER B 9 3.429 -7.351 -17.786 1.00 25.00 H new ATOM 449 N HIS B 10 0.796 -5.770 -15.104 1.00 25.00 N ATOM 450 CA HIS B 10 -0.648 -5.673 -14.980 1.00 25.00 C ATOM 451 C HIS B 10 -1.037 -4.556 -14.000 1.00 25.00 C ATOM 452 O HIS B 10 -1.971 -3.799 -14.244 1.00 25.00 O ATOM 453 CB HIS B 10 -1.248 -7.004 -14.524 1.00 25.00 C ATOM 454 CG HIS B 10 -2.614 -7.242 -15.073 1.00 25.00 C ATOM 455 ND1 HIS B 10 -3.375 -8.392 -14.833 1.00 25.00 N ATOM 456 CD2 HIS B 10 -3.389 -6.480 -15.881 1.00 25.00 C ATOM 457 CE1 HIS B 10 -4.520 -8.284 -15.492 1.00 25.00 C ATOM 458 NE2 HIS B 10 -4.546 -7.148 -16.130 1.00 25.00 N ATOM 0 H HIS B 10 1.191 -6.644 -14.756 1.00 25.00 H new ATOM 0 HA HIS B 10 -1.051 -5.431 -15.963 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -0.591 -7.818 -14.832 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -1.291 -7.024 -13.435 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -3.131 -5.504 -16.264 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -5.308 -9.022 -15.499 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -5.309 -6.815 -16.719 1.00 25.00 H new ATOM 467 N LEU B 11 -0.280 -4.420 -12.920 1.00 25.00 N ATOM 468 CA LEU B 11 -0.474 -3.305 -11.978 1.00 25.00 C ATOM 469 C LEU B 11 -0.183 -1.978 -12.677 1.00 25.00 C ATOM 470 O LEU B 11 -0.949 -1.033 -12.556 1.00 25.00 O ATOM 471 CB LEU B 11 0.468 -3.430 -10.772 1.00 25.00 C ATOM 472 CG LEU B 11 -0.167 -3.285 -9.391 1.00 25.00 C ATOM 473 CD1 LEU B 11 0.915 -3.459 -8.322 1.00 25.00 C ATOM 474 CD2 LEU B 11 -0.862 -1.938 -9.219 1.00 25.00 C ATOM 0 H LEU B 11 0.473 -5.060 -12.667 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.508 -3.338 -11.634 1.00 25.00 H new ATOM 0 HB2 LEU B 11 0.958 -4.403 -10.821 1.00 25.00 H new ATOM 0 HB3 LEU B 11 1.248 -2.675 -10.869 1.00 25.00 H new ATOM 0 HG LEU B 11 -0.930 -4.056 -9.284 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.469 -3.357 -7.333 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.365 -4.447 -8.417 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.683 -2.697 -8.454 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -1.299 -1.879 -8.222 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -0.136 -1.135 -9.345 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.648 -1.836 -9.967 1.00 25.00 H new ATOM 486 N VAL B 12 0.912 -1.919 -13.420 1.00 25.00 N ATOM 487 CA VAL B 12 1.279 -0.684 -14.141 1.00 25.00 C ATOM 488 C VAL B 12 0.161 -0.310 -15.132 1.00 25.00 C ATOM 489 O VAL B 12 -0.233 0.844 -15.214 1.00 25.00 O ATOM 490 CB VAL B 12 2.631 -0.839 -14.914 1.00 25.00 C ATOM 491 CG1 VAL B 12 2.966 0.424 -15.700 1.00 25.00 C ATOM 492 CG2 VAL B 12 3.784 -1.145 -13.933 1.00 25.00 C ATOM 0 H VAL B 12 1.562 -2.695 -13.546 1.00 25.00 H new ATOM 0 HA VAL B 12 1.405 0.106 -13.401 1.00 25.00 H new ATOM 0 HB VAL B 12 2.515 -1.668 -15.612 1.00 25.00 H new ATOM 0 HG11 VAL B 12 3.911 0.285 -16.226 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.174 0.624 -16.422 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.053 1.267 -15.014 1.00 25.00 H new ATOM 0 HG21 VAL B 12 4.716 -1.250 -14.488 1.00 25.00 H new ATOM 0 HG22 VAL B 12 3.878 -0.329 -13.216 1.00 25.00 H new ATOM 0 HG23 VAL B 12 3.573 -2.073 -13.401 1.00 25.00 H new ATOM 502 N GLU B 13 -0.369 -1.293 -15.837 1.00 25.00 N ATOM 503 CA GLU B 13 -1.463 -1.065 -16.780 1.00 25.00 C ATOM 504 C GLU B 13 -2.691 -0.534 -16.061 1.00 25.00 C ATOM 505 O GLU B 13 -3.318 0.398 -16.532 1.00 25.00 O ATOM 506 CB GLU B 13 -1.826 -2.379 -17.463 1.00 25.00 C ATOM 507 CG GLU B 13 -0.925 -2.745 -18.625 1.00 25.00 C ATOM 508 CD GLU B 13 -1.076 -4.182 -19.028 1.00 25.00 C ATOM 509 OE1 GLU B 13 -1.852 -4.944 -18.490 1.00 25.00 O ATOM 510 OE2 GLU B 13 -0.288 -4.542 -19.997 1.00 25.00 O ATOM 0 H GLU B 13 -0.062 -2.264 -15.778 1.00 25.00 H new ATOM 0 HA GLU B 13 -1.135 -0.331 -17.516 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.792 -3.181 -16.725 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.854 -2.318 -17.820 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.155 -2.105 -19.477 1.00 25.00 H new ATOM 0 HG3 GLU B 13 0.113 -2.553 -18.352 1.00 25.00 H new ATOM 518 N ALA B 14 -3.017 -1.093 -14.909 1.00 25.00 N ATOM 519 CA ALA B 14 -4.167 -0.610 -14.158 1.00 25.00 C ATOM 520 C ALA B 14 -3.971 0.850 -13.734 1.00 25.00 C ATOM 521 O ALA B 14 -4.865 1.671 -13.899 1.00 25.00 O ATOM 522 CB ALA B 14 -4.394 -1.502 -12.948 1.00 25.00 C ATOM 0 H ALA B 14 -2.514 -1.868 -14.477 1.00 25.00 H new ATOM 0 HA ALA B 14 -5.049 -0.649 -14.797 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -5.255 -1.140 -12.386 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -4.580 -2.524 -13.279 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -3.510 -1.482 -12.310 1.00 25.00 H new ATOM 528 N LEU B 15 -2.783 1.163 -13.236 1.00 25.00 N ATOM 529 CA LEU B 15 -2.455 2.520 -12.801 1.00 25.00 C ATOM 530 C LEU B 15 -2.532 3.472 -13.989 1.00 25.00 C ATOM 531 O LEU B 15 -3.022 4.597 -13.882 1.00 25.00 O ATOM 532 CB LEU B 15 -1.042 2.533 -12.214 1.00 25.00 C ATOM 533 CG LEU B 15 -0.850 3.145 -10.815 1.00 25.00 C ATOM 534 CD1 LEU B 15 0.618 3.038 -10.441 1.00 25.00 C ATOM 535 CD2 LEU B 15 -1.329 4.593 -10.705 1.00 25.00 C ATOM 0 H LEU B 15 -2.023 0.492 -13.121 1.00 25.00 H new ATOM 0 HA LEU B 15 -3.166 2.843 -12.041 1.00 25.00 H new ATOM 0 HB2 LEU B 15 -0.684 1.504 -12.181 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.397 3.073 -12.907 1.00 25.00 H new ATOM 0 HG LEU B 15 -1.472 2.581 -10.120 1.00 25.00 H new ATOM 0 HD11 LEU B 15 0.774 3.467 -9.451 1.00 25.00 H new ATOM 0 HD12 LEU B 15 0.916 1.990 -10.433 1.00 25.00 H new ATOM 0 HD13 LEU B 15 1.220 3.580 -11.170 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.161 4.956 -9.691 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -0.775 5.214 -11.409 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -2.393 4.643 -10.937 1.00 25.00 H new ATOM 547 N TYR B 16 -2.085 3.004 -15.143 1.00 25.00 N ATOM 548 CA TYR B 16 -2.151 3.802 -16.357 1.00 25.00 C ATOM 549 C TYR B 16 -3.587 4.031 -16.818 1.00 25.00 C ATOM 550 O TYR B 16 -3.937 5.126 -17.230 1.00 25.00 O ATOM 551 CB TYR B 16 -1.373 3.126 -17.482 1.00 25.00 C ATOM 552 CG TYR B 16 -1.579 3.821 -18.808 1.00 25.00 C ATOM 553 CD1 TYR B 16 -0.916 5.031 -19.104 1.00 25.00 C ATOM 554 CD2 TYR B 16 -2.467 3.286 -19.767 1.00 25.00 C ATOM 555 CE1 TYR B 16 -1.141 5.696 -20.343 1.00 25.00 C ATOM 556 CE2 TYR B 16 -2.686 3.947 -21.010 1.00 25.00 C ATOM 557 CZ TYR B 16 -2.018 5.148 -21.281 1.00 25.00 C ATOM 558 OH TYR B 16 -2.255 5.776 -22.478 1.00 25.00 O ATOM 0 H TYR B 16 -1.674 2.079 -15.265 1.00 25.00 H new ATOM 0 HA TYR B 16 -1.707 4.769 -16.122 1.00 25.00 H new ATOM 0 HB2 TYR B 16 -0.311 3.121 -17.236 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -1.686 2.085 -17.565 1.00 25.00 H new ATOM 0 HD1 TYR B 16 -0.232 5.456 -18.385 1.00 25.00 H new ATOM 0 HD2 TYR B 16 -2.987 2.363 -19.555 1.00 25.00 H new ATOM 0 HE1 TYR B 16 -0.633 6.625 -20.557 1.00 25.00 H new ATOM 0 HE2 TYR B 16 -3.363 3.525 -21.738 1.00 25.00 H new ATOM 0 HH TYR B 16 -2.892 5.248 -23.004 1.00 25.00 H new ATOM 568 N LEU B 17 -4.433 3.009 -16.756 1.00 25.00 N ATOM 569 CA LEU B 17 -5.801 3.156 -17.235 1.00 25.00 C ATOM 570 C LEU B 17 -6.583 4.097 -16.346 1.00 25.00 C ATOM 571 O LEU B 17 -7.382 4.892 -16.845 1.00 25.00 O ATOM 572 CB LEU B 17 -6.493 1.807 -17.293 1.00 25.00 C ATOM 573 CG LEU B 17 -5.988 0.862 -18.397 1.00 25.00 C ATOM 574 CD1 LEU B 17 -6.529 -0.541 -18.170 1.00 25.00 C ATOM 575 CD2 LEU B 17 -6.372 1.352 -19.787 1.00 25.00 C ATOM 0 H LEU B 17 -4.202 2.087 -16.386 1.00 25.00 H new ATOM 0 HA LEU B 17 -5.762 3.577 -18.240 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -6.372 1.312 -16.329 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -7.561 1.970 -17.436 1.00 25.00 H new ATOM 0 HG LEU B 17 -4.899 0.846 -18.344 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -6.166 -1.203 -18.957 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -6.191 -0.909 -17.201 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -7.619 -0.518 -18.189 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -5.995 0.655 -20.535 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -7.457 1.415 -19.864 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -5.938 2.337 -19.958 1.00 25.00 H new ATOM 587 N VAL B 18 -6.356 4.022 -15.046 1.00 25.00 N ATOM 588 CA VAL B 18 -7.093 4.887 -14.120 1.00 25.00 C ATOM 589 C VAL B 18 -6.533 6.315 -14.087 1.00 25.00 C ATOM 590 O VAL B 18 -7.290 7.270 -14.018 1.00 25.00 O ATOM 591 CB VAL B 18 -7.166 4.272 -12.668 1.00 25.00 C ATOM 592 CG1 VAL B 18 -5.798 4.114 -12.030 1.00 25.00 C ATOM 593 CG2 VAL B 18 -8.044 5.111 -11.759 1.00 25.00 C ATOM 0 H VAL B 18 -5.686 3.390 -14.608 1.00 25.00 H new ATOM 0 HA VAL B 18 -8.111 4.948 -14.504 1.00 25.00 H new ATOM 0 HB VAL B 18 -7.602 3.280 -12.786 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -5.909 3.687 -11.033 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -5.185 3.452 -12.642 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -5.316 5.089 -11.956 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -8.074 4.662 -10.766 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -7.636 6.119 -11.689 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -9.053 5.156 -12.168 1.00 25.00 H new ATOM 603 N CYS B 19 -5.217 6.460 -14.152 1.00 25.00 N ATOM 604 CA CYS B 19 -4.581 7.775 -13.979 1.00 25.00 C ATOM 605 C CYS B 19 -3.644 8.227 -15.087 1.00 25.00 C ATOM 606 O CYS B 19 -3.495 9.420 -15.333 1.00 25.00 O ATOM 607 CB CYS B 19 -3.773 7.770 -12.703 1.00 25.00 C ATOM 608 SG CYS B 19 -3.426 9.452 -12.106 1.00 25.00 S ATOM 0 H CYS B 19 -4.565 5.694 -14.322 1.00 25.00 H new ATOM 0 HA CYS B 19 -5.418 8.473 -13.977 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -4.313 7.217 -11.934 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -2.833 7.245 -12.872 1.00 25.00 H new ATOM 0 HG CYS B 19 -3.263 10.248 -13.121 1.00 25.00 H new ATOM 613 N GLY B 20 -2.994 7.297 -15.754 1.00 25.00 N ATOM 614 CA GLY B 20 -2.075 7.671 -16.813 1.00 25.00 C ATOM 615 C GLY B 20 -2.798 8.293 -17.989 1.00 25.00 C ATOM 616 O GLY B 20 -2.261 9.147 -18.672 1.00 25.00 O ATOM 0 H GLY B 20 -3.080 6.294 -15.588 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -1.339 8.375 -16.424 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -1.527 6.790 -17.147 1.00 25.00 H new