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 180:sc= 0 USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 5 GLN : amide:sc= 0.846 K(o=1.6,f=0.58) USER MOD Set 2.2: A 15 GLN : amide:sc= 0.716 K(o=1.6,f=0.58) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc=0.000867 USER MOD Single : A 18 ASN : amide:sc= 0.72 K(o=0.72,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.394 K(o=-0.39,f=-3.8!) USER MOD Single : B 1 PHE N :NH3+ -176:sc= 0.0771 (180deg=0.0404) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : B 4 GLN : amide:sc= 0.533 K(o=0.53,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.337 K(o=-0.34,f=-3.1!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.0116 K(o=-0.012,f=-2.5!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 24 HIS : no HD1:sc= -0.984 K(o=-0.98,f=-1.6) USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 44:sc= 0.126 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.702 2.348 0.579 1.00 0.00 N ATOM 11 CA ILE A 2 -6.447 2.664 -0.152 1.00 0.00 C ATOM 12 C ILE A 2 -6.528 2.491 -1.680 1.00 0.00 C ATOM 13 O ILE A 2 -5.961 3.290 -2.426 1.00 0.00 O ATOM 14 CB ILE A 2 -5.287 1.843 0.467 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.930 2.379 -0.026 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.422 0.325 0.223 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.728 1.680 0.614 1.00 0.00 C ATOM 0 HA ILE A 2 -6.262 3.731 -0.026 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.343 1.973 1.548 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.874 2.263 -1.108 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.873 3.447 0.183 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.580 -0.193 0.681 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.352 -0.033 0.665 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.430 0.128 -0.849 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.806 2.108 0.220 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.760 1.818 1.695 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.761 0.615 0.383 1.00 0.00 H new ATOM 29 N VAL A 3 -7.288 1.499 -2.145 1.00 0.00 N ATOM 30 CA VAL A 3 -7.497 1.167 -3.571 1.00 0.00 C ATOM 31 C VAL A 3 -8.151 2.330 -4.345 1.00 0.00 C ATOM 32 O VAL A 3 -7.970 2.435 -5.555 1.00 0.00 O ATOM 33 CB VAL A 3 -8.332 -0.136 -3.706 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.655 -0.547 -5.154 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.595 -1.314 -3.043 1.00 0.00 C ATOM 0 H VAL A 3 -7.799 0.875 -1.521 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.518 1.000 -4.019 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.276 0.090 -3.211 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.240 -1.467 -5.149 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -9.227 0.245 -5.638 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.727 -0.710 -5.702 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.192 -2.220 -3.145 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.630 -1.458 -3.528 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.441 -1.098 -1.986 1.00 0.00 H new ATOM 45 N GLU A 4 -8.851 3.241 -3.655 1.00 0.00 N ATOM 46 CA GLU A 4 -9.459 4.440 -4.248 1.00 0.00 C ATOM 47 C GLU A 4 -8.412 5.485 -4.698 1.00 0.00 C ATOM 48 O GLU A 4 -8.742 6.382 -5.476 1.00 0.00 O ATOM 49 CB GLU A 4 -10.444 5.039 -3.223 1.00 0.00 C ATOM 50 CG GLU A 4 -11.499 5.993 -3.803 1.00 0.00 C ATOM 51 CD GLU A 4 -12.474 5.280 -4.755 1.00 0.00 C ATOM 52 OE1 GLU A 4 -13.340 4.511 -4.273 1.00 0.00 O ATOM 53 OE2 GLU A 4 -12.399 5.496 -5.989 1.00 0.00 O1- ATOM 0 H GLU A 4 -9.013 3.164 -2.651 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.988 4.150 -5.156 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.957 4.221 -2.717 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.872 5.574 -2.465 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -12.060 6.449 -2.987 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -11.000 6.801 -4.337 1.00 0.00 H new ATOM 60 N GLN A 5 -7.151 5.380 -4.248 1.00 0.00 N ATOM 61 CA GLN A 5 -6.079 6.312 -4.624 1.00 0.00 C ATOM 62 C GLN A 5 -4.781 5.631 -5.081 1.00 0.00 C ATOM 63 O GLN A 5 -4.233 6.045 -6.102 1.00 0.00 O ATOM 64 CB GLN A 5 -5.822 7.328 -3.491 1.00 0.00 C ATOM 65 CG GLN A 5 -5.491 6.738 -2.108 1.00 0.00 C ATOM 66 CD GLN A 5 -5.097 7.840 -1.122 1.00 0.00 C ATOM 67 OE1 GLN A 5 -5.936 8.489 -0.505 1.00 0.00 O ATOM 68 NE2 GLN A 5 -3.818 8.119 -0.963 1.00 0.00 N ATOM 0 H GLN A 5 -6.847 4.643 -3.611 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.438 6.845 -5.504 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.999 7.976 -3.793 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.705 7.960 -3.391 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.354 6.194 -1.725 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.677 6.020 -2.201 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.113 7.586 -1.471 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.534 8.868 -0.332 1.00 0.00 H new ATOM 77 N CYS A 6 -4.269 4.608 -4.385 1.00 0.00 N ATOM 78 CA CYS A 6 -2.942 4.059 -4.704 1.00 0.00 C ATOM 79 C CYS A 6 -2.959 3.087 -5.891 1.00 0.00 C ATOM 80 O CYS A 6 -2.004 3.080 -6.660 1.00 0.00 O ATOM 81 CB CYS A 6 -2.305 3.425 -3.465 1.00 0.00 C ATOM 82 SG CYS A 6 -2.035 4.559 -2.071 1.00 0.00 S ATOM 0 H CYS A 6 -4.744 4.148 -3.608 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.323 4.899 -5.019 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.940 2.605 -3.129 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.347 2.990 -3.750 1.00 0.00 H new ATOM 87 N CYS A 7 -4.038 2.321 -6.086 1.00 0.00 N ATOM 88 CA CYS A 7 -4.298 1.556 -7.318 1.00 0.00 C ATOM 89 C CYS A 7 -5.027 2.443 -8.355 1.00 0.00 C ATOM 90 O CYS A 7 -6.219 2.715 -8.196 1.00 0.00 O ATOM 91 CB CYS A 7 -5.153 0.324 -6.991 1.00 0.00 C ATOM 92 SG CYS A 7 -4.308 -1.103 -6.271 1.00 0.00 S ATOM 0 H CYS A 7 -4.769 2.211 -5.383 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.347 1.232 -7.741 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.940 0.632 -6.303 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.642 -0.001 -7.909 1.00 0.00 H new ATOM 97 N THR A 8 -4.394 2.926 -9.431 1.00 0.00 N ATOM 98 CA THR A 8 -2.972 2.827 -9.801 1.00 0.00 C ATOM 99 C THR A 8 -2.434 4.239 -9.969 1.00 0.00 C ATOM 100 O THR A 8 -2.795 4.947 -10.909 1.00 0.00 O ATOM 101 CB THR A 8 -2.817 1.996 -11.078 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.326 0.705 -10.808 1.00 0.00 O ATOM 103 CG2 THR A 8 -1.357 1.849 -11.511 1.00 0.00 C ATOM 0 H THR A 8 -4.914 3.448 -10.136 1.00 0.00 H new ATOM 0 HA THR A 8 -2.400 2.319 -9.024 1.00 0.00 H new ATOM 0 HB THR A 8 -3.351 2.502 -11.882 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.243 0.146 -11.609 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.306 1.251 -12.421 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.933 2.835 -11.700 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.791 1.356 -10.721 1.00 0.00 H new ATOM 111 N SER A 9 -1.592 4.656 -9.032 1.00 0.00 N ATOM 112 CA SER A 9 -1.040 6.012 -8.929 1.00 0.00 C ATOM 113 C SER A 9 0.200 6.040 -8.016 1.00 0.00 C ATOM 114 O SER A 9 0.589 5.021 -7.435 1.00 0.00 O ATOM 115 CB SER A 9 -2.107 6.990 -8.407 1.00 0.00 C ATOM 116 OG SER A 9 -1.766 8.329 -8.753 1.00 0.00 O ATOM 0 H SER A 9 -1.258 4.039 -8.291 1.00 0.00 H new ATOM 0 HA SER A 9 -0.734 6.325 -9.927 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.080 6.735 -8.828 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.195 6.899 -7.324 1.00 0.00 H new ATOM 0 HG SER A 9 -2.455 8.939 -8.416 1.00 0.00 H new ATOM 122 N ILE A 10 0.818 7.215 -7.856 1.00 0.00 N ATOM 123 CA ILE A 10 1.928 7.415 -6.913 1.00 0.00 C ATOM 124 C ILE A 10 1.392 7.441 -5.473 1.00 0.00 C ATOM 125 O ILE A 10 0.548 8.275 -5.137 1.00 0.00 O ATOM 126 CB ILE A 10 2.721 8.713 -7.211 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.129 8.906 -8.691 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.967 8.769 -6.302 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.028 7.809 -9.268 1.00 0.00 C ATOM 0 H ILE A 10 0.564 8.055 -8.376 1.00 0.00 H new ATOM 0 HA ILE A 10 2.617 6.579 -7.033 1.00 0.00 H new ATOM 0 HB ILE A 10 2.040 9.537 -6.998 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.224 8.967 -9.296 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.642 9.863 -8.788 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.527 9.681 -6.509 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.656 8.763 -5.257 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.599 7.903 -6.497 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.257 8.036 -10.309 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.954 7.759 -8.695 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.514 6.850 -9.211 1.00 0.00 H new ATOM 141 N CYS A 11 1.937 6.583 -4.608 1.00 0.00 N ATOM 142 CA CYS A 11 1.786 6.665 -3.150 1.00 0.00 C ATOM 143 C CYS A 11 3.151 6.549 -2.452 1.00 0.00 C ATOM 144 O CYS A 11 4.061 5.873 -2.935 1.00 0.00 O ATOM 145 CB CYS A 11 0.784 5.612 -2.649 1.00 0.00 C ATOM 146 SG CYS A 11 -0.953 6.102 -2.848 1.00 0.00 S ATOM 0 H CYS A 11 2.509 5.793 -4.907 1.00 0.00 H new ATOM 0 HA CYS A 11 1.380 7.644 -2.894 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.953 4.679 -3.186 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.977 5.412 -1.595 1.00 0.00 H new ATOM 151 N SER A 12 3.285 7.222 -1.311 1.00 0.00 N ATOM 152 CA SER A 12 4.554 7.447 -0.600 1.00 0.00 C ATOM 153 C SER A 12 4.375 7.269 0.914 1.00 0.00 C ATOM 154 O SER A 12 3.247 7.288 1.410 1.00 0.00 O ATOM 155 CB SER A 12 5.047 8.878 -0.868 1.00 0.00 C ATOM 156 OG SER A 12 5.314 9.094 -2.248 1.00 0.00 O ATOM 0 H SER A 12 2.488 7.643 -0.834 1.00 0.00 H new ATOM 0 HA SER A 12 5.279 6.718 -0.962 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.296 9.591 -0.527 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.951 9.066 -0.289 1.00 0.00 H new ATOM 0 HG SER A 12 5.624 10.014 -2.381 1.00 0.00 H new ATOM 162 N LEU A 13 5.480 7.123 1.657 1.00 0.00 N ATOM 163 CA LEU A 13 5.505 6.756 3.082 1.00 0.00 C ATOM 164 C LEU A 13 4.509 7.508 3.974 1.00 0.00 C ATOM 165 O LEU A 13 3.789 6.889 4.749 1.00 0.00 O ATOM 166 CB LEU A 13 6.959 6.845 3.593 1.00 0.00 C ATOM 167 CG LEU A 13 7.630 8.241 3.552 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.596 8.942 4.919 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.096 8.117 3.108 1.00 0.00 C ATOM 0 H LEU A 13 6.414 7.262 1.271 1.00 0.00 H new ATOM 0 HA LEU A 13 5.150 5.728 3.154 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.980 6.488 4.623 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.568 6.158 3.006 1.00 0.00 H new ATOM 0 HG LEU A 13 7.063 8.839 2.839 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.078 9.917 4.840 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.561 9.073 5.235 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.125 8.334 5.653 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.554 9.106 3.084 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.637 7.484 3.811 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.139 7.673 2.113 1.00 0.00 H new ATOM 181 N TYR A 14 4.403 8.827 3.828 1.00 0.00 N ATOM 182 CA TYR A 14 3.539 9.677 4.658 1.00 0.00 C ATOM 183 C TYR A 14 2.035 9.518 4.365 1.00 0.00 C ATOM 184 O TYR A 14 1.201 9.839 5.212 1.00 0.00 O ATOM 185 CB TYR A 14 3.972 11.137 4.454 1.00 0.00 C ATOM 186 CG TYR A 14 4.145 11.544 3.003 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.022 11.881 2.224 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.422 11.506 2.411 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.165 12.148 0.849 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.577 11.788 1.042 1.00 0.00 C ATOM 191 CZ TYR A 14 4.449 12.116 0.256 1.00 0.00 C ATOM 192 OH TYR A 14 4.601 12.373 -1.074 1.00 0.00 O ATOM 0 H TYR A 14 4.921 9.347 3.120 1.00 0.00 H new ATOM 0 HA TYR A 14 3.663 9.364 5.695 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.232 11.790 4.916 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.913 11.301 4.979 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.046 11.935 2.683 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.286 11.259 3.011 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.297 12.377 0.249 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.558 11.754 0.591 1.00 0.00 H new ATOM 0 HH TYR A 14 5.549 12.309 -1.313 1.00 0.00 H new ATOM 202 N GLN A 15 1.684 9.016 3.179 1.00 0.00 N ATOM 203 CA GLN A 15 0.321 8.616 2.818 1.00 0.00 C ATOM 204 C GLN A 15 0.086 7.152 3.208 1.00 0.00 C ATOM 205 O GLN A 15 -0.927 6.848 3.831 1.00 0.00 O ATOM 206 CB GLN A 15 0.115 8.833 1.304 1.00 0.00 C ATOM 207 CG GLN A 15 -0.293 10.268 0.931 1.00 0.00 C ATOM 208 CD GLN A 15 -1.720 10.604 1.370 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.698 10.112 0.820 1.00 0.00 O ATOM 210 NE2 GLN A 15 -1.904 11.428 2.384 1.00 0.00 N ATOM 0 H GLN A 15 2.355 8.873 2.425 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.403 9.225 3.359 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.038 8.581 0.782 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.651 8.144 0.949 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.401 10.971 1.392 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.208 10.398 -0.148 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.101 11.846 2.853 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.849 11.646 2.699 1.00 0.00 H new ATOM 219 N LEU A 16 1.035 6.259 2.912 1.00 0.00 N ATOM 220 CA LEU A 16 0.964 4.823 3.193 1.00 0.00 C ATOM 221 C LEU A 16 0.895 4.496 4.694 1.00 0.00 C ATOM 222 O LEU A 16 0.243 3.528 5.083 1.00 0.00 O ATOM 223 CB LEU A 16 2.193 4.166 2.545 1.00 0.00 C ATOM 224 CG LEU A 16 2.149 4.058 1.006 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.503 3.548 0.502 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.053 3.106 0.517 1.00 0.00 C ATOM 0 H LEU A 16 1.906 6.527 2.453 1.00 0.00 H new ATOM 0 HA LEU A 16 0.037 4.431 2.775 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.079 4.734 2.828 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.310 3.165 2.960 1.00 0.00 H new ATOM 0 HG LEU A 16 1.928 5.051 0.614 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.480 3.469 -0.585 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.287 4.244 0.799 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.706 2.568 0.933 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.065 3.066 -0.572 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.232 2.109 0.919 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.081 3.465 0.856 1.00 0.00 H new ATOM 238 N GLU A 17 1.518 5.312 5.546 1.00 0.00 N ATOM 239 CA GLU A 17 1.496 5.151 7.004 1.00 0.00 C ATOM 240 C GLU A 17 0.074 5.208 7.592 1.00 0.00 C ATOM 241 O GLU A 17 -0.210 4.568 8.604 1.00 0.00 O ATOM 242 CB GLU A 17 2.385 6.234 7.629 1.00 0.00 C ATOM 243 CG GLU A 17 2.611 6.016 9.127 1.00 0.00 C ATOM 244 CD GLU A 17 3.668 6.986 9.677 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.325 8.154 9.976 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.846 6.583 9.831 1.00 0.00 O1- ATOM 0 H GLU A 17 2.062 6.118 5.238 1.00 0.00 H new ATOM 0 HA GLU A 17 1.879 4.159 7.242 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.348 6.248 7.118 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.927 7.210 7.473 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.672 6.155 9.663 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.930 4.989 9.304 1.00 0.00 H new ATOM 253 N ASN A 18 -0.847 5.916 6.934 1.00 0.00 N ATOM 254 CA ASN A 18 -2.259 5.988 7.340 1.00 0.00 C ATOM 255 C ASN A 18 -2.992 4.631 7.290 1.00 0.00 C ATOM 256 O ASN A 18 -4.045 4.481 7.913 1.00 0.00 O ATOM 257 CB ASN A 18 -2.995 7.016 6.471 1.00 0.00 C ATOM 258 CG ASN A 18 -2.461 8.426 6.676 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.783 9.109 7.641 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.612 8.882 5.779 1.00 0.00 N ATOM 0 H ASN A 18 -0.636 6.461 6.098 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.265 6.297 8.385 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.895 6.740 5.421 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.059 6.994 6.707 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.213 9.815 5.882 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.353 8.302 4.981 1.00 0.00 H new ATOM 267 N TYR A 19 -2.439 3.638 6.581 1.00 0.00 N ATOM 268 CA TYR A 19 -2.961 2.266 6.500 1.00 0.00 C ATOM 269 C TYR A 19 -2.092 1.263 7.291 1.00 0.00 C ATOM 270 O TYR A 19 -2.310 0.051 7.225 1.00 0.00 O ATOM 271 CB TYR A 19 -3.118 1.867 5.023 1.00 0.00 C ATOM 272 CG TYR A 19 -3.651 2.972 4.127 1.00 0.00 C ATOM 273 CD1 TYR A 19 -5.023 3.281 4.083 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.741 3.732 3.372 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.479 4.345 3.280 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.180 4.798 2.572 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.558 5.108 2.521 1.00 0.00 C ATOM 278 OH TYR A 19 -4.995 6.134 1.739 1.00 0.00 O ATOM 0 H TYR A 19 -1.590 3.771 6.031 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.942 2.236 6.973 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.150 1.543 4.642 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.789 1.010 4.960 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.726 2.703 4.664 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.689 3.492 3.408 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.533 4.579 3.243 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.470 5.377 2.000 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.231 6.551 1.289 1.00 0.00 H new ATOM 288 N CYS A 20 -1.106 1.755 8.055 1.00 0.00 N ATOM 289 CA CYS A 20 -0.325 0.950 9.000 1.00 0.00 C ATOM 290 C CYS A 20 -1.189 0.544 10.211 1.00 0.00 C ATOM 291 O CYS A 20 -2.032 1.320 10.670 1.00 0.00 O ATOM 292 CB CYS A 20 0.941 1.714 9.406 1.00 0.00 C ATOM 293 SG CYS A 20 2.122 0.817 10.452 1.00 0.00 S ATOM 0 H CYS A 20 -0.827 2.736 8.032 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.009 0.024 8.520 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.457 2.027 8.498 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.640 2.621 9.930 1.00 0.00 H new ATOM 298 N ASN A 21 -1.012 -0.677 10.724 1.00 0.00 N ATOM 299 CA ASN A 21 -1.935 -1.279 11.698 1.00 0.00 C ATOM 300 C ASN A 21 -1.954 -0.555 13.060 1.00 0.00 C ATOM 301 O ASN A 21 -2.795 -0.846 13.922 1.00 0.00 O ATOM 302 CB ASN A 21 -1.703 -2.793 11.791 1.00 0.00 C ATOM 303 CG ASN A 21 -0.527 -3.240 12.642 1.00 0.00 C ATOM 304 OD1 ASN A 21 0.140 -2.479 13.329 1.00 0.00 O ATOM 305 ND2 ASN A 21 -0.255 -4.526 12.623 1.00 0.00 N ATOM 0 H ASN A 21 -0.226 -1.278 10.478 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.949 -1.136 11.326 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.608 -3.255 12.187 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.563 -3.181 10.782 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.515 -4.893 13.183 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.814 -5.157 12.049 1.00 0.00 H new ATOM 313 N PHE B 1 11.656 0.271 -1.462 1.00 0.00 N ATOM 314 CA PHE B 1 10.972 0.812 -2.635 1.00 0.00 C ATOM 315 C PHE B 1 11.186 2.333 -2.796 1.00 0.00 C ATOM 316 O PHE B 1 11.709 3.004 -1.904 1.00 0.00 O ATOM 317 CB PHE B 1 9.483 0.414 -2.621 1.00 0.00 C ATOM 318 CG PHE B 1 8.607 1.265 -1.724 1.00 0.00 C ATOM 319 CD1 PHE B 1 8.763 1.198 -0.331 1.00 0.00 C ATOM 320 CD2 PHE B 1 7.658 2.141 -2.283 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.965 1.992 0.509 1.00 0.00 C ATOM 322 CE2 PHE B 1 6.856 2.937 -1.446 1.00 0.00 C ATOM 323 CZ PHE B 1 7.008 2.857 -0.049 1.00 0.00 C ATOM 0 H1 PHE B 1 11.538 -0.762 -1.437 1.00 0.00 H new ATOM 0 H2 PHE B 1 12.669 0.502 -1.513 1.00 0.00 H new ATOM 0 H3 PHE B 1 11.249 0.687 -0.600 1.00 0.00 H new ATOM 0 HA PHE B 1 11.422 0.365 -3.521 1.00 0.00 H new ATOM 0 HB2 PHE B 1 9.097 0.468 -3.639 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.402 -0.626 -2.304 1.00 0.00 H new ATOM 0 HD1 PHE B 1 9.499 0.534 0.097 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.546 2.202 -3.355 1.00 0.00 H new ATOM 0 HE1 PHE B 1 8.086 1.938 1.581 1.00 0.00 H new ATOM 0 HE2 PHE B 1 6.126 3.608 -1.874 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.388 3.462 0.596 1.00 0.00 H new ATOM 333 N VAL B 2 10.764 2.867 -3.944 1.00 0.00 N ATOM 334 CA VAL B 2 10.791 4.297 -4.312 1.00 0.00 C ATOM 335 C VAL B 2 9.433 4.660 -4.926 1.00 0.00 C ATOM 336 O VAL B 2 8.817 3.815 -5.579 1.00 0.00 O ATOM 337 CB VAL B 2 11.930 4.598 -5.322 1.00 0.00 C ATOM 338 CG1 VAL B 2 12.023 6.091 -5.688 1.00 0.00 C ATOM 339 CG2 VAL B 2 13.307 4.158 -4.785 1.00 0.00 C ATOM 0 H VAL B 2 10.372 2.288 -4.687 1.00 0.00 H new ATOM 0 HA VAL B 2 10.980 4.895 -3.420 1.00 0.00 H new ATOM 0 HB VAL B 2 11.673 4.025 -6.213 1.00 0.00 H new ATOM 0 HG11 VAL B 2 12.837 6.242 -6.397 1.00 0.00 H new ATOM 0 HG12 VAL B 2 11.085 6.414 -6.138 1.00 0.00 H new ATOM 0 HG13 VAL B 2 12.213 6.675 -4.788 1.00 0.00 H new ATOM 0 HG21 VAL B 2 14.076 4.387 -5.523 1.00 0.00 H new ATOM 0 HG22 VAL B 2 13.523 4.690 -3.859 1.00 0.00 H new ATOM 0 HG23 VAL B 2 13.297 3.085 -4.593 1.00 0.00 H new ATOM 349 N ASN B 3 8.972 5.901 -4.730 1.00 0.00 N ATOM 350 CA ASN B 3 7.710 6.415 -5.277 1.00 0.00 C ATOM 351 C ASN B 3 7.554 6.140 -6.788 1.00 0.00 C ATOM 352 O ASN B 3 8.408 6.500 -7.603 1.00 0.00 O ATOM 353 CB ASN B 3 7.546 7.904 -4.923 1.00 0.00 C ATOM 354 CG ASN B 3 8.635 8.812 -5.495 1.00 0.00 C ATOM 355 OD1 ASN B 3 9.749 8.873 -4.988 1.00 0.00 O ATOM 356 ND2 ASN B 3 8.348 9.551 -6.555 1.00 0.00 N ATOM 0 H ASN B 3 9.477 6.591 -4.174 1.00 0.00 H new ATOM 0 HA ASN B 3 6.895 5.866 -4.806 1.00 0.00 H new ATOM 0 HB2 ASN B 3 6.577 8.247 -5.285 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.536 8.008 -3.838 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.054 10.172 -6.950 1.00 0.00 H new ATOM 0 HD22 ASN B 3 7.421 9.500 -6.977 1.00 0.00 H new ATOM 363 N GLN B 4 6.453 5.478 -7.144 1.00 0.00 N ATOM 364 CA GLN B 4 6.127 4.956 -8.475 1.00 0.00 C ATOM 365 C GLN B 4 4.652 4.528 -8.492 1.00 0.00 C ATOM 366 O GLN B 4 3.989 4.548 -7.455 1.00 0.00 O ATOM 367 CB GLN B 4 7.067 3.793 -8.856 1.00 0.00 C ATOM 368 CG GLN B 4 6.829 2.500 -8.053 1.00 0.00 C ATOM 369 CD GLN B 4 7.951 1.489 -8.285 1.00 0.00 C ATOM 370 OE1 GLN B 4 7.845 0.558 -9.075 1.00 0.00 O ATOM 371 NE2 GLN B 4 9.081 1.653 -7.627 1.00 0.00 N ATOM 0 H GLN B 4 5.716 5.278 -6.468 1.00 0.00 H new ATOM 0 HA GLN B 4 6.275 5.735 -9.223 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.946 3.576 -9.917 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.099 4.112 -8.711 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.763 2.736 -6.991 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.874 2.060 -8.342 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.180 2.425 -6.967 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.857 1.008 -7.778 1.00 0.00 H new ATOM 380 N HIS B 5 4.133 4.125 -9.653 1.00 0.00 N ATOM 381 CA HIS B 5 2.751 3.658 -9.786 1.00 0.00 C ATOM 382 C HIS B 5 2.553 2.265 -9.150 1.00 0.00 C ATOM 383 O HIS B 5 2.889 1.239 -9.751 1.00 0.00 O ATOM 384 CB HIS B 5 2.343 3.714 -11.263 1.00 0.00 C ATOM 385 CG HIS B 5 2.268 5.125 -11.780 1.00 0.00 C ATOM 386 ND1 HIS B 5 1.301 6.060 -11.410 1.00 0.00 N ATOM 387 CD2 HIS B 5 3.154 5.717 -12.633 1.00 0.00 C ATOM 388 CE1 HIS B 5 1.627 7.194 -12.048 1.00 0.00 C ATOM 389 NE2 HIS B 5 2.733 7.020 -12.795 1.00 0.00 N ATOM 0 H HIS B 5 4.658 4.113 -10.527 1.00 0.00 H new ATOM 0 HA HIS B 5 2.087 4.319 -9.229 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.061 3.149 -11.858 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.374 3.231 -11.389 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.016 5.255 -13.091 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.077 8.120 -11.973 1.00 0.00 H new ATOM 0 HE2 HIS B 5 3.181 7.727 -13.378 1.00 0.00 H new ATOM 397 N LEU B 6 2.025 2.233 -7.922 1.00 0.00 N ATOM 398 CA LEU B 6 1.770 1.005 -7.155 1.00 0.00 C ATOM 399 C LEU B 6 0.409 0.385 -7.518 1.00 0.00 C ATOM 400 O LEU B 6 -0.472 1.069 -8.030 1.00 0.00 O ATOM 401 CB LEU B 6 1.814 1.313 -5.641 1.00 0.00 C ATOM 402 CG LEU B 6 3.118 1.932 -5.094 1.00 0.00 C ATOM 403 CD1 LEU B 6 2.967 2.147 -3.582 1.00 0.00 C ATOM 404 CD2 LEU B 6 4.347 1.058 -5.356 1.00 0.00 C ATOM 0 H LEU B 6 1.756 3.079 -7.420 1.00 0.00 H new ATOM 0 HA LEU B 6 2.548 0.285 -7.408 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.993 1.991 -5.408 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.625 0.386 -5.100 1.00 0.00 H new ATOM 0 HG LEU B 6 3.277 2.876 -5.616 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.882 2.584 -3.183 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.131 2.820 -3.392 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.780 1.190 -3.095 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.233 1.545 -4.949 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.213 0.088 -4.876 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.471 0.917 -6.430 1.00 0.00 H new ATOM 416 N CYS B 7 0.228 -0.893 -7.170 1.00 0.00 N ATOM 417 CA CYS B 7 -1.056 -1.596 -6.964 1.00 0.00 C ATOM 418 C CYS B 7 -0.785 -3.039 -6.491 1.00 0.00 C ATOM 419 O CYS B 7 0.327 -3.542 -6.680 1.00 0.00 O ATOM 420 CB CYS B 7 -1.967 -1.569 -8.208 1.00 0.00 C ATOM 421 SG CYS B 7 -3.658 -2.160 -7.900 1.00 0.00 S ATOM 0 H CYS B 7 1.024 -1.511 -7.013 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.605 -1.060 -6.190 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.014 -0.549 -8.589 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.516 -2.181 -8.989 1.00 0.00 H new ATOM 426 N GLY B 8 -1.767 -3.706 -5.870 1.00 0.00 N ATOM 427 CA GLY B 8 -1.717 -5.145 -5.562 1.00 0.00 C ATOM 428 C GLY B 8 -0.515 -5.534 -4.701 1.00 0.00 C ATOM 429 O GLY B 8 -0.275 -4.943 -3.647 1.00 0.00 O ATOM 0 H GLY B 8 -2.630 -3.257 -5.563 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.633 -5.432 -5.046 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.686 -5.709 -6.494 1.00 0.00 H new ATOM 433 N SER B 9 0.259 -6.513 -5.165 1.00 0.00 N ATOM 434 CA SER B 9 1.500 -6.965 -4.521 1.00 0.00 C ATOM 435 C SER B 9 2.473 -5.808 -4.246 1.00 0.00 C ATOM 436 O SER B 9 2.937 -5.659 -3.121 1.00 0.00 O ATOM 437 CB SER B 9 2.185 -8.027 -5.394 1.00 0.00 C ATOM 438 OG SER B 9 1.298 -9.102 -5.687 1.00 0.00 O ATOM 0 H SER B 9 0.040 -7.028 -6.018 1.00 0.00 H new ATOM 0 HA SER B 9 1.227 -7.395 -3.557 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.528 -7.572 -6.323 1.00 0.00 H new ATOM 0 HB3 SER B 9 3.067 -8.409 -4.881 1.00 0.00 H new ATOM 0 HG SER B 9 1.758 -9.763 -6.245 1.00 0.00 H new ATOM 444 N HIS B 10 2.724 -4.915 -5.209 1.00 0.00 N ATOM 445 CA HIS B 10 3.594 -3.743 -5.015 1.00 0.00 C ATOM 446 C HIS B 10 3.097 -2.801 -3.904 1.00 0.00 C ATOM 447 O HIS B 10 3.894 -2.234 -3.157 1.00 0.00 O ATOM 448 CB HIS B 10 3.737 -2.976 -6.340 1.00 0.00 C ATOM 449 CG HIS B 10 5.175 -2.689 -6.660 1.00 0.00 C ATOM 450 ND1 HIS B 10 5.929 -1.600 -6.224 1.00 0.00 N ATOM 451 CD2 HIS B 10 5.975 -3.523 -7.372 1.00 0.00 C ATOM 452 CE1 HIS B 10 7.168 -1.802 -6.706 1.00 0.00 C ATOM 453 NE2 HIS B 10 7.227 -2.951 -7.404 1.00 0.00 N ATOM 0 H HIS B 10 2.330 -4.982 -6.148 1.00 0.00 H new ATOM 0 HA HIS B 10 4.566 -4.116 -4.693 1.00 0.00 H new ATOM 0 HB2 HIS B 10 3.293 -3.558 -7.148 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.183 -2.039 -6.280 1.00 0.00 H new ATOM 0 HD2 HIS B 10 5.684 -4.458 -7.827 1.00 0.00 H new ATOM 0 HE1 HIS B 10 8.002 -1.133 -6.554 1.00 0.00 H new ATOM 0 HE2 HIS B 10 8.050 -3.330 -7.872 1.00 0.00 H new ATOM 461 N LEU B 11 1.773 -2.670 -3.764 1.00 0.00 N ATOM 462 CA LEU B 11 1.143 -1.877 -2.706 1.00 0.00 C ATOM 463 C LEU B 11 1.244 -2.576 -1.338 1.00 0.00 C ATOM 464 O LEU B 11 1.537 -1.908 -0.351 1.00 0.00 O ATOM 465 CB LEU B 11 -0.296 -1.549 -3.146 1.00 0.00 C ATOM 466 CG LEU B 11 -1.057 -0.556 -2.246 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.299 0.772 -2.097 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.436 -0.297 -2.871 1.00 0.00 C ATOM 0 H LEU B 11 1.103 -3.117 -4.390 1.00 0.00 H new ATOM 0 HA LEU B 11 1.671 -0.935 -2.562 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.264 -1.144 -4.158 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.864 -2.478 -3.192 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.157 -0.989 -1.251 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.867 1.445 -1.456 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.678 0.585 -1.652 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.169 1.229 -3.078 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.992 0.404 -2.249 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.310 0.124 -3.868 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.986 -1.235 -2.940 1.00 0.00 H new ATOM 480 N VAL B 12 1.112 -3.906 -1.285 1.00 0.00 N ATOM 481 CA VAL B 12 1.406 -4.712 -0.076 1.00 0.00 C ATOM 482 C VAL B 12 2.880 -4.590 0.335 1.00 0.00 C ATOM 483 O VAL B 12 3.166 -4.405 1.515 1.00 0.00 O ATOM 484 CB VAL B 12 1.044 -6.210 -0.279 1.00 0.00 C ATOM 485 CG1 VAL B 12 1.539 -7.139 0.847 1.00 0.00 C ATOM 486 CG2 VAL B 12 -0.470 -6.409 -0.425 1.00 0.00 C ATOM 0 H VAL B 12 0.797 -4.464 -2.079 1.00 0.00 H new ATOM 0 HA VAL B 12 0.783 -4.311 0.723 1.00 0.00 H new ATOM 0 HB VAL B 12 1.563 -6.487 -1.197 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.245 -8.165 0.628 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.625 -7.080 0.916 1.00 0.00 H new ATOM 0 HG13 VAL B 12 1.098 -6.830 1.794 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -0.686 -7.468 -0.565 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.972 -6.052 0.474 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.829 -5.848 -1.288 1.00 0.00 H new ATOM 496 N GLU B 13 3.804 -4.671 -0.627 1.00 0.00 N ATOM 497 CA GLU B 13 5.250 -4.532 -0.416 1.00 0.00 C ATOM 498 C GLU B 13 5.596 -3.137 0.120 1.00 0.00 C ATOM 499 O GLU B 13 6.332 -3.014 1.098 1.00 0.00 O ATOM 500 CB GLU B 13 6.005 -4.774 -1.737 1.00 0.00 C ATOM 501 CG GLU B 13 5.948 -6.220 -2.245 1.00 0.00 C ATOM 502 CD GLU B 13 7.018 -7.103 -1.585 1.00 0.00 C ATOM 503 OE1 GLU B 13 8.160 -7.161 -2.101 1.00 0.00 O ATOM 504 OE2 GLU B 13 6.722 -7.758 -0.557 1.00 0.00 O1- ATOM 0 H GLU B 13 3.561 -4.840 -1.603 1.00 0.00 H new ATOM 0 HA GLU B 13 5.555 -5.275 0.321 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.593 -4.117 -2.502 1.00 0.00 H new ATOM 0 HB3 GLU B 13 7.049 -4.490 -1.602 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.961 -6.636 -2.045 1.00 0.00 H new ATOM 0 HG3 GLU B 13 6.085 -6.230 -3.326 1.00 0.00 H new ATOM 511 N ALA B 14 5.028 -2.084 -0.476 1.00 0.00 N ATOM 512 CA ALA B 14 5.211 -0.705 -0.035 1.00 0.00 C ATOM 513 C ALA B 14 4.687 -0.496 1.393 1.00 0.00 C ATOM 514 O ALA B 14 5.423 -0.015 2.259 1.00 0.00 O ATOM 515 CB ALA B 14 4.506 0.214 -1.035 1.00 0.00 C ATOM 0 H ALA B 14 4.420 -2.171 -1.290 1.00 0.00 H new ATOM 0 HA ALA B 14 6.274 -0.466 -0.006 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.630 1.252 -0.725 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.941 0.077 -2.025 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.444 -0.031 -1.068 1.00 0.00 H new ATOM 521 N LEU B 15 3.441 -0.907 1.665 1.00 0.00 N ATOM 522 CA LEU B 15 2.850 -0.826 3.002 1.00 0.00 C ATOM 523 C LEU B 15 3.687 -1.570 4.042 1.00 0.00 C ATOM 524 O LEU B 15 3.930 -1.028 5.115 1.00 0.00 O ATOM 525 CB LEU B 15 1.414 -1.369 2.989 1.00 0.00 C ATOM 526 CG LEU B 15 0.346 -0.436 2.405 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.974 -1.208 2.342 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.153 0.819 3.262 1.00 0.00 C ATOM 0 H LEU B 15 2.817 -1.304 0.963 1.00 0.00 H new ATOM 0 HA LEU B 15 2.831 0.226 3.285 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.404 -2.300 2.422 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.131 -1.616 4.012 1.00 0.00 H new ATOM 0 HG LEU B 15 0.668 -0.113 1.415 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.752 -0.566 1.929 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.853 -2.085 1.706 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.259 -1.524 3.346 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.612 1.452 2.813 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.159 0.530 4.266 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.092 1.369 3.318 1.00 0.00 H new ATOM 540 N TYR B 16 4.186 -2.764 3.725 1.00 0.00 N ATOM 541 CA TYR B 16 5.094 -3.520 4.591 1.00 0.00 C ATOM 542 C TYR B 16 6.413 -2.767 4.850 1.00 0.00 C ATOM 543 O TYR B 16 6.855 -2.672 5.995 1.00 0.00 O ATOM 544 CB TYR B 16 5.336 -4.901 3.962 1.00 0.00 C ATOM 545 CG TYR B 16 6.454 -5.681 4.624 1.00 0.00 C ATOM 546 CD1 TYR B 16 6.231 -6.331 5.852 1.00 0.00 C ATOM 547 CD2 TYR B 16 7.735 -5.701 4.038 1.00 0.00 C ATOM 548 CE1 TYR B 16 7.289 -6.994 6.501 1.00 0.00 C ATOM 549 CE2 TYR B 16 8.801 -6.347 4.689 1.00 0.00 C ATOM 550 CZ TYR B 16 8.581 -6.997 5.928 1.00 0.00 C ATOM 551 OH TYR B 16 9.605 -7.623 6.572 1.00 0.00 O ATOM 0 H TYR B 16 3.969 -3.240 2.850 1.00 0.00 H new ATOM 0 HA TYR B 16 4.631 -3.645 5.570 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.416 -5.483 4.018 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.569 -4.774 2.905 1.00 0.00 H new ATOM 0 HD1 TYR B 16 5.247 -6.321 6.297 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.899 -5.219 3.086 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.114 -7.501 7.438 1.00 0.00 H new ATOM 0 HE2 TYR B 16 9.786 -6.347 4.245 1.00 0.00 H new ATOM 0 HH TYR B 16 10.426 -7.534 6.045 1.00 0.00 H new ATOM 561 N LEU B 17 7.025 -2.176 3.817 1.00 0.00 N ATOM 562 CA LEU B 17 8.287 -1.437 3.944 1.00 0.00 C ATOM 563 C LEU B 17 8.128 -0.114 4.715 1.00 0.00 C ATOM 564 O LEU B 17 9.045 0.277 5.438 1.00 0.00 O ATOM 565 CB LEU B 17 8.894 -1.238 2.543 1.00 0.00 C ATOM 566 CG LEU B 17 9.472 -2.538 1.937 1.00 0.00 C ATOM 567 CD1 LEU B 17 9.809 -2.319 0.458 1.00 0.00 C ATOM 568 CD2 LEU B 17 10.734 -3.022 2.671 1.00 0.00 C ATOM 0 H LEU B 17 6.657 -2.197 2.866 1.00 0.00 H new ATOM 0 HA LEU B 17 8.978 -2.027 4.546 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.128 -0.843 1.875 1.00 0.00 H new ATOM 0 HB3 LEU B 17 9.684 -0.489 2.600 1.00 0.00 H new ATOM 0 HG LEU B 17 8.706 -3.306 2.047 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.216 -3.239 0.037 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.905 -2.041 -0.084 1.00 0.00 H new ATOM 0 HD13 LEU B 17 10.546 -1.521 0.367 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.098 -3.938 2.204 1.00 0.00 H new ATOM 0 HD22 LEU B 17 11.505 -2.254 2.613 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.494 -3.218 3.716 1.00 0.00 H new ATOM 580 N VAL B 18 6.966 0.542 4.624 1.00 0.00 N ATOM 581 CA VAL B 18 6.616 1.731 5.435 1.00 0.00 C ATOM 582 C VAL B 18 6.296 1.350 6.887 1.00 0.00 C ATOM 583 O VAL B 18 6.875 1.902 7.821 1.00 0.00 O ATOM 584 CB VAL B 18 5.418 2.488 4.819 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.903 3.651 5.687 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.823 3.057 3.458 1.00 0.00 C ATOM 0 H VAL B 18 6.227 0.264 3.978 1.00 0.00 H new ATOM 0 HA VAL B 18 7.488 2.385 5.435 1.00 0.00 H new ATOM 0 HB VAL B 18 4.611 1.760 4.736 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.062 4.133 5.188 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.579 3.267 6.654 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.702 4.377 5.834 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.979 3.592 3.021 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.661 3.743 3.585 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.118 2.243 2.796 1.00 0.00 H new ATOM 596 N CYS B 19 5.356 0.419 7.074 1.00 0.00 N ATOM 597 CA CYS B 19 4.787 0.060 8.384 1.00 0.00 C ATOM 598 C CYS B 19 5.742 -0.756 9.279 1.00 0.00 C ATOM 599 O CYS B 19 5.691 -0.622 10.504 1.00 0.00 O ATOM 600 CB CYS B 19 3.468 -0.687 8.129 1.00 0.00 C ATOM 601 SG CYS B 19 2.393 -0.996 9.557 1.00 0.00 S ATOM 0 H CYS B 19 4.958 -0.120 6.305 1.00 0.00 H new ATOM 0 HA CYS B 19 4.612 0.976 8.948 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.897 -0.120 7.394 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.708 -1.648 7.674 1.00 0.00 H new ATOM 606 N GLY B 20 6.634 -1.559 8.688 1.00 0.00 N ATOM 607 CA GLY B 20 7.591 -2.438 9.379 1.00 0.00 C ATOM 608 C GLY B 20 7.169 -3.911 9.363 1.00 0.00 C ATOM 609 O GLY B 20 6.355 -4.332 8.542 1.00 0.00 O ATOM 0 H GLY B 20 6.714 -1.618 7.673 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.570 -2.341 8.909 1.00 0.00 H new ATOM 0 HA3 GLY B 20 7.699 -2.108 10.412 1.00 0.00 H new ATOM 613 N GLU B 21 7.724 -4.704 10.283 1.00 0.00 N ATOM 614 CA GLU B 21 7.445 -6.142 10.419 1.00 0.00 C ATOM 615 C GLU B 21 5.999 -6.458 10.870 1.00 0.00 C ATOM 616 O GLU B 21 5.517 -7.579 10.687 1.00 0.00 O ATOM 617 CB GLU B 21 8.486 -6.818 11.330 1.00 0.00 C ATOM 618 CG GLU B 21 8.531 -6.295 12.772 1.00 0.00 C ATOM 619 CD GLU B 21 9.534 -5.144 12.956 1.00 0.00 C ATOM 620 OE1 GLU B 21 9.232 -4.004 12.528 1.00 0.00 O ATOM 621 OE2 GLU B 21 10.628 -5.371 13.523 1.00 0.00 O1- ATOM 0 H GLU B 21 8.395 -4.360 10.970 1.00 0.00 H new ATOM 0 HA GLU B 21 7.532 -6.565 9.418 1.00 0.00 H new ATOM 0 HB2 GLU B 21 8.282 -7.889 11.355 1.00 0.00 H new ATOM 0 HB3 GLU B 21 9.472 -6.691 10.884 1.00 0.00 H new ATOM 0 HG2 GLU B 21 7.537 -5.955 13.062 1.00 0.00 H new ATOM 0 HG3 GLU B 21 8.796 -7.113 13.442 1.00 0.00 H new ATOM 628 N ARG B 22 5.298 -5.461 11.424 1.00 0.00 N ATOM 629 CA ARG B 22 3.864 -5.492 11.743 1.00 0.00 C ATOM 630 C ARG B 22 3.001 -5.498 10.467 1.00 0.00 C ATOM 631 O ARG B 22 3.220 -4.705 9.548 1.00 0.00 O ATOM 632 CB ARG B 22 3.496 -4.337 12.690 1.00 0.00 C ATOM 633 CG ARG B 22 4.109 -2.979 12.316 1.00 0.00 C ATOM 634 CD ARG B 22 3.608 -1.896 13.268 1.00 0.00 C ATOM 635 NE ARG B 22 4.208 -0.598 12.932 1.00 0.00 N ATOM 636 CZ ARG B 22 4.019 0.557 13.554 1.00 0.00 C ATOM 637 NH1 ARG B 22 3.226 0.670 14.600 1.00 0.00 N1+ ATOM 638 NH2 ARG B 22 4.642 1.628 13.116 1.00 0.00 N ATOM 0 H ARG B 22 5.733 -4.572 11.673 1.00 0.00 H new ATOM 0 HA ARG B 22 3.650 -6.425 12.265 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.411 -4.236 12.713 1.00 0.00 H new ATOM 0 HB3 ARG B 22 3.814 -4.598 13.700 1.00 0.00 H new ATOM 0 HG2 ARG B 22 5.197 -3.038 12.360 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.845 -2.722 11.290 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.522 -1.827 13.210 1.00 0.00 H new ATOM 0 HD3 ARG B 22 3.856 -2.163 14.295 1.00 0.00 H new ATOM 0 HE ARG B 22 4.840 -0.584 12.131 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.733 -0.148 14.957 1.00 0.00 H new ATOM 0 HH12 ARG B 22 3.105 1.576 15.053 1.00 0.00 H new ATOM 0 HH21 ARG B 22 5.261 1.563 12.308 1.00 0.00 H new ATOM 0 HH22 ARG B 22 4.507 2.524 13.584 1.00 0.00 H new ATOM 652 N GLY B 23 2.007 -6.392 10.417 1.00 0.00 N ATOM 653 CA GLY B 23 1.168 -6.632 9.235 1.00 0.00 C ATOM 654 C GLY B 23 0.023 -5.629 9.106 1.00 0.00 C ATOM 655 O GLY B 23 -0.872 -5.593 9.948 1.00 0.00 O ATOM 0 H GLY B 23 1.758 -6.981 11.212 1.00 0.00 H new ATOM 0 HA2 GLY B 23 1.788 -6.585 8.340 1.00 0.00 H new ATOM 0 HA3 GLY B 23 0.757 -7.640 9.286 1.00 0.00 H new ATOM 659 N HIS B 24 0.029 -4.848 8.024 1.00 0.00 N ATOM 660 CA HIS B 24 -1.062 -3.942 7.637 1.00 0.00 C ATOM 661 C HIS B 24 -2.373 -4.675 7.258 1.00 0.00 C ATOM 662 O HIS B 24 -2.377 -5.869 6.941 1.00 0.00 O ATOM 663 CB HIS B 24 -0.566 -3.032 6.503 1.00 0.00 C ATOM 664 CG HIS B 24 -0.095 -3.787 5.289 1.00 0.00 C ATOM 665 ND1 HIS B 24 -0.916 -4.326 4.296 1.00 0.00 N ATOM 666 CD2 HIS B 24 1.209 -4.002 4.960 1.00 0.00 C ATOM 667 CE1 HIS B 24 -0.074 -4.842 3.385 1.00 0.00 C ATOM 668 NE2 HIS B 24 1.205 -4.675 3.762 1.00 0.00 N ATOM 0 H HIS B 24 0.813 -4.825 7.372 1.00 0.00 H new ATOM 0 HA HIS B 24 -1.326 -3.341 8.507 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -1.371 -2.357 6.212 1.00 0.00 H new ATOM 0 HB3 HIS B 24 0.250 -2.413 6.875 1.00 0.00 H new ATOM 0 HD2 HIS B 24 2.076 -3.702 5.529 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -0.384 -5.327 2.471 1.00 0.00 H new ATOM 0 HE2 HIS B 24 2.028 -4.992 3.249 1.00 0.00 H new ATOM 676 N PHE B 25 -3.495 -3.945 7.290 1.00 0.00 N ATOM 677 CA PHE B 25 -4.844 -4.496 7.096 1.00 0.00 C ATOM 678 C PHE B 25 -5.294 -4.597 5.625 1.00 0.00 C ATOM 679 O PHE B 25 -6.334 -5.198 5.351 1.00 0.00 O ATOM 680 CB PHE B 25 -5.836 -3.679 7.943 1.00 0.00 C ATOM 681 CG PHE B 25 -5.916 -2.192 7.633 1.00 0.00 C ATOM 682 CD1 PHE B 25 -6.621 -1.736 6.502 1.00 0.00 C ATOM 683 CD2 PHE B 25 -5.313 -1.257 8.499 1.00 0.00 C ATOM 684 CE1 PHE B 25 -6.722 -0.358 6.237 1.00 0.00 C ATOM 685 CE2 PHE B 25 -5.427 0.121 8.241 1.00 0.00 C ATOM 686 CZ PHE B 25 -6.134 0.570 7.112 1.00 0.00 C ATOM 0 H PHE B 25 -3.492 -2.938 7.454 1.00 0.00 H new ATOM 0 HA PHE B 25 -4.821 -5.533 7.432 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.830 -4.109 7.817 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.568 -3.796 8.993 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.086 -2.447 5.835 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -4.762 -1.600 9.363 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.252 -0.014 5.361 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -4.971 0.835 8.911 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.225 1.628 6.917 1.00 0.00 H new ATOM 696 N TYR B 26 -4.549 -4.025 4.669 1.00 0.00 N ATOM 697 CA TYR B 26 -4.944 -3.990 3.251 1.00 0.00 C ATOM 698 C TYR B 26 -5.007 -5.379 2.586 1.00 0.00 C ATOM 699 O TYR B 26 -5.928 -5.615 1.800 1.00 0.00 O ATOM 700 CB TYR B 26 -3.980 -3.070 2.478 1.00 0.00 C ATOM 701 CG TYR B 26 -4.027 -3.213 0.961 1.00 0.00 C ATOM 702 CD1 TYR B 26 -5.250 -3.096 0.268 1.00 0.00 C ATOM 703 CD2 TYR B 26 -2.858 -3.542 0.247 1.00 0.00 C ATOM 704 CE1 TYR B 26 -5.308 -3.339 -1.117 1.00 0.00 C ATOM 705 CE2 TYR B 26 -2.897 -3.722 -1.146 1.00 0.00 C ATOM 706 CZ TYR B 26 -4.128 -3.633 -1.833 1.00 0.00 C ATOM 707 OH TYR B 26 -4.178 -3.849 -3.176 1.00 0.00 O ATOM 0 H TYR B 26 -3.654 -3.573 4.856 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.961 -3.599 3.215 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.204 -2.035 2.737 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -2.963 -3.270 2.815 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.146 -2.819 0.803 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -1.923 -3.657 0.775 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.256 -3.300 -1.632 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.987 -3.928 -1.690 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.276 -4.037 -3.511 1.00 0.00 H new ATOM 717 N THR B 27 -4.032 -6.257 2.889 1.00 0.00 N ATOM 718 CA THR B 27 -3.700 -7.537 2.214 1.00 0.00 C ATOM 719 C THR B 27 -4.864 -8.121 1.378 1.00 0.00 C ATOM 720 O THR B 27 -5.779 -8.712 1.963 1.00 0.00 O ATOM 721 CB THR B 27 -3.162 -8.565 3.225 1.00 0.00 C ATOM 722 OG1 THR B 27 -4.033 -8.677 4.329 1.00 0.00 O ATOM 723 CG2 THR B 27 -1.781 -8.163 3.752 1.00 0.00 C ATOM 0 H THR B 27 -3.404 -6.081 3.673 1.00 0.00 H new ATOM 0 HA THR B 27 -2.913 -7.307 1.496 1.00 0.00 H new ATOM 0 HB THR B 27 -3.089 -9.517 2.699 1.00 0.00 H new ATOM 0 HG1 THR B 27 -4.959 -8.717 4.012 1.00 0.00 H new ATOM 0 HG21 THR B 27 -1.431 -8.911 4.464 1.00 0.00 H new ATOM 0 HG22 THR B 27 -1.079 -8.097 2.920 1.00 0.00 H new ATOM 0 HG23 THR B 27 -1.848 -7.194 4.248 1.00 0.00 H new ATOM 731 N PRO B 28 -4.873 -7.923 0.040 1.00 0.00 N ATOM 732 CA PRO B 28 -6.052 -8.121 -0.800 1.00 0.00 C ATOM 733 C PRO B 28 -6.359 -9.601 -1.041 1.00 0.00 C ATOM 734 O PRO B 28 -5.475 -10.457 -0.984 1.00 0.00 O ATOM 735 CB PRO B 28 -5.751 -7.412 -2.126 1.00 0.00 C ATOM 736 CG PRO B 28 -4.229 -7.470 -2.217 1.00 0.00 C ATOM 737 CD PRO B 28 -3.799 -7.348 -0.758 1.00 0.00 C ATOM 0 HA PRO B 28 -6.936 -7.715 -0.308 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -6.224 -7.917 -2.968 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -6.115 -6.385 -2.125 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -3.886 -8.403 -2.663 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -3.829 -6.659 -2.826 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -2.862 -7.876 -0.585 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -3.632 -6.305 -0.489 1.00 0.00 H new