USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 331 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: B 9 SER OG : rot -38:sc= 0.0899 USER MOD Set 1.2: B 10 HIS : no HD1:sc= -0.495 X(o=-0.4,f=-0.24) USER MOD Set 2.1: A 5 GLN : amide:sc= 0.901 K(o=2,f=-1.3) USER MOD Set 2.2: A 19 TYR OH : rot -177:sc= 1.06 USER MOD Single : A 1 GLY N :NH3+ 175:sc= 0 (180deg=-0.0201) USER MOD Single : A 8 THR OG1 : rot -46:sc= 0.023 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.337 K(o=0.34,f=-7.9!) USER MOD Single : A 18 ASN : amide:sc= -0.0516 K(o=-0.052,f=-1.4!) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ 157:sc= 0.0383 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.0494 K(o=-0.049,f=-4!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.66 K(o=0.66,f=-3!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.111 1.399 -2.770 1.00 25.00 N ATOM 2 CA GLY A 1 3.683 1.599 -2.298 1.00 25.00 C ATOM 3 C GLY A 1 2.645 1.199 -3.319 1.00 25.00 C ATOM 4 O GLY A 1 1.659 1.832 -3.587 1.00 25.00 O ATOM 0 H1 GLY A 1 5.768 1.772 -2.055 1.00 25.00 H new ATOM 0 H2 GLY A 1 5.291 0.384 -2.911 1.00 25.00 H new ATOM 0 H3 GLY A 1 5.254 1.904 -3.668 1.00 25.00 H new ATOM 0 HA2 GLY A 1 3.526 1.021 -1.388 1.00 25.00 H new ATOM 0 HA3 GLY A 1 3.539 2.648 -2.038 1.00 25.00 H new ATOM 9 N ILE A 2 2.903 0.055 -3.931 1.00 25.00 N ATOM 10 CA ILE A 2 2.102 -0.509 -5.018 1.00 25.00 C ATOM 11 C ILE A 2 0.691 -0.744 -4.569 1.00 25.00 C ATOM 12 O ILE A 2 -0.251 -0.302 -5.203 1.00 25.00 O ATOM 13 CB ILE A 2 2.731 -1.839 -5.556 1.00 25.00 C ATOM 14 CG1 ILE A 2 4.155 -1.515 -6.040 1.00 25.00 C ATOM 15 CG2 ILE A 2 1.831 -2.465 -6.701 1.00 25.00 C ATOM 16 CD1 ILE A 2 5.003 -2.720 -6.321 1.00 25.00 C ATOM 0 H ILE A 2 3.700 -0.530 -3.681 1.00 25.00 H new ATOM 0 HA ILE A 2 2.093 0.215 -5.833 1.00 25.00 H new ATOM 0 HB ILE A 2 2.781 -2.592 -4.770 1.00 25.00 H new ATOM 0 HG12 ILE A 2 4.089 -0.913 -6.946 1.00 25.00 H new ATOM 0 HG13 ILE A 2 4.652 -0.904 -5.286 1.00 25.00 H new ATOM 0 HG21 ILE A 2 2.288 -3.388 -7.059 1.00 25.00 H new ATOM 0 HG22 ILE A 2 0.838 -2.681 -6.306 1.00 25.00 H new ATOM 0 HG23 ILE A 2 1.748 -1.757 -7.526 1.00 25.00 H new ATOM 0 HD11 ILE A 2 5.989 -2.400 -6.657 1.00 25.00 H new ATOM 0 HD12 ILE A 2 5.104 -3.314 -5.413 1.00 25.00 H new ATOM 0 HD13 ILE A 2 4.533 -3.323 -7.098 1.00 25.00 H new ATOM 28 N VAL A 3 0.538 -1.408 -3.443 1.00 25.00 N ATOM 29 CA VAL A 3 -0.784 -1.763 -3.039 1.00 25.00 C ATOM 30 C VAL A 3 -1.554 -0.522 -2.569 1.00 25.00 C ATOM 31 O VAL A 3 -2.757 -0.415 -2.790 1.00 25.00 O ATOM 32 CB VAL A 3 -0.742 -2.880 -1.977 1.00 25.00 C ATOM 33 CG1 VAL A 3 -0.070 -4.129 -2.573 1.00 25.00 C ATOM 34 CG2 VAL A 3 -0.046 -2.440 -0.671 1.00 25.00 C ATOM 0 H VAL A 3 1.290 -1.699 -2.818 1.00 25.00 H new ATOM 0 HA VAL A 3 -1.327 -2.164 -3.895 1.00 25.00 H new ATOM 0 HB VAL A 3 -1.770 -3.116 -1.702 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -0.040 -4.919 -1.823 1.00 25.00 H new ATOM 0 HG12 VAL A 3 -0.639 -4.471 -3.437 1.00 25.00 H new ATOM 0 HG13 VAL A 3 0.946 -3.883 -2.882 1.00 25.00 H new ATOM 0 HG21 VAL A 3 -0.047 -3.268 0.038 1.00 25.00 H new ATOM 0 HG22 VAL A 3 0.982 -2.148 -0.887 1.00 25.00 H new ATOM 0 HG23 VAL A 3 -0.581 -1.593 -0.241 1.00 25.00 H new ATOM 44 N GLU A 4 -0.836 0.417 -1.970 1.00 25.00 N ATOM 45 CA GLU A 4 -1.429 1.651 -1.490 1.00 25.00 C ATOM 46 C GLU A 4 -1.933 2.487 -2.678 1.00 25.00 C ATOM 47 O GLU A 4 -2.989 3.128 -2.632 1.00 25.00 O ATOM 48 CB GLU A 4 -0.430 2.408 -0.643 1.00 25.00 C ATOM 49 CG GLU A 4 -0.959 3.663 -0.143 1.00 25.00 C ATOM 50 CD GLU A 4 0.084 4.460 0.648 1.00 25.00 C ATOM 51 OE1 GLU A 4 1.209 4.065 0.906 1.00 25.00 O ATOM 52 OE2 GLU A 4 -0.346 5.641 1.013 1.00 25.00 O ATOM 0 H GLU A 4 0.168 0.343 -1.805 1.00 25.00 H new ATOM 0 HA GLU A 4 -2.289 1.426 -0.859 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.127 1.785 0.198 1.00 25.00 H new ATOM 0 HB3 GLU A 4 0.465 2.605 -1.233 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -1.314 4.264 -0.980 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -1.820 3.463 0.494 1.00 25.00 H new ATOM 60 N GLN A 5 -1.181 2.430 -3.786 1.00 25.00 N ATOM 61 CA GLN A 5 -1.560 3.163 -4.966 1.00 25.00 C ATOM 62 C GLN A 5 -2.710 2.480 -5.697 1.00 25.00 C ATOM 63 O GLN A 5 -3.598 3.148 -6.219 1.00 25.00 O ATOM 64 CB GLN A 5 -0.336 3.371 -5.887 1.00 25.00 C ATOM 65 CG GLN A 5 -0.503 4.463 -6.872 1.00 25.00 C ATOM 66 CD GLN A 5 0.753 4.687 -7.683 1.00 25.00 C ATOM 67 OE1 GLN A 5 1.241 3.799 -8.343 1.00 25.00 O ATOM 68 NE2 GLN A 5 1.285 5.873 -7.662 1.00 25.00 N ATOM 0 H GLN A 5 -0.322 1.888 -3.874 1.00 25.00 H new ATOM 0 HA GLN A 5 -1.919 4.146 -4.660 1.00 25.00 H new ATOM 0 HB2 GLN A 5 0.538 3.582 -5.271 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -0.133 2.442 -6.420 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -1.330 4.225 -7.541 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -0.769 5.383 -6.352 1.00 25.00 H new ATOM 0 HE21 GLN A 5 0.862 6.612 -7.100 1.00 25.00 H new ATOM 0 HE22 GLN A 5 2.126 6.065 -8.207 1.00 25.00 H new ATOM 77 N CYS A 6 -2.591 1.188 -5.897 1.00 25.00 N ATOM 78 CA CYS A 6 -3.480 0.452 -6.840 1.00 25.00 C ATOM 79 C CYS A 6 -4.535 -0.532 -6.257 1.00 25.00 C ATOM 80 O CYS A 6 -5.530 -0.844 -6.895 1.00 25.00 O ATOM 81 CB CYS A 6 -2.618 -0.353 -7.812 1.00 25.00 C ATOM 82 SG CYS A 6 -1.551 0.616 -8.899 1.00 25.00 S ATOM 0 H CYS A 6 -1.896 0.603 -5.432 1.00 25.00 H new ATOM 0 HA CYS A 6 -4.063 1.256 -7.289 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.994 -1.036 -7.236 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -3.275 -0.966 -8.430 1.00 25.00 H new ATOM 87 N CYS A 7 -4.294 -1.106 -5.068 1.00 25.00 N ATOM 88 CA CYS A 7 -5.237 -2.120 -4.527 1.00 25.00 C ATOM 89 C CYS A 7 -6.302 -1.520 -3.647 1.00 25.00 C ATOM 90 O CYS A 7 -7.309 -2.150 -3.372 1.00 25.00 O ATOM 91 CB CYS A 7 -4.468 -3.203 -3.726 1.00 25.00 C ATOM 92 SG CYS A 7 -3.363 -4.206 -4.779 1.00 25.00 S ATOM 0 H CYS A 7 -3.489 -0.902 -4.476 1.00 25.00 H new ATOM 0 HA CYS A 7 -5.732 -2.567 -5.389 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -3.880 -2.722 -2.944 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -5.183 -3.858 -3.229 1.00 25.00 H new ATOM 97 N THR A 8 -6.067 -0.301 -3.158 1.00 25.00 N ATOM 98 CA THR A 8 -7.022 0.375 -2.249 1.00 25.00 C ATOM 99 C THR A 8 -7.567 1.657 -2.907 1.00 25.00 C ATOM 100 O THR A 8 -8.528 2.284 -2.457 1.00 25.00 O ATOM 101 CB THR A 8 -6.387 0.690 -0.844 1.00 25.00 C ATOM 102 OG1 THR A 8 -7.461 0.987 0.052 1.00 25.00 O ATOM 103 CG2 THR A 8 -5.453 1.888 -0.876 1.00 25.00 C ATOM 0 H THR A 8 -5.231 0.244 -3.369 1.00 25.00 H new ATOM 0 HA THR A 8 -7.850 -0.312 -2.073 1.00 25.00 H new ATOM 0 HB THR A 8 -5.801 -0.174 -0.532 1.00 25.00 H new ATOM 0 HG1 THR A 8 -8.084 1.609 -0.379 1.00 25.00 H new ATOM 0 HG21 THR A 8 -5.045 2.058 0.120 1.00 25.00 H new ATOM 0 HG22 THR A 8 -4.638 1.696 -1.574 1.00 25.00 H new ATOM 0 HG23 THR A 8 -6.005 2.771 -1.197 1.00 25.00 H new ATOM 111 N SER A 9 -6.971 2.002 -4.056 1.00 25.00 N ATOM 112 CA SER A 9 -7.354 3.152 -4.838 1.00 25.00 C ATOM 113 C SER A 9 -7.376 2.673 -6.286 1.00 25.00 C ATOM 114 O SER A 9 -7.091 1.495 -6.540 1.00 25.00 O ATOM 115 CB SER A 9 -6.319 4.253 -4.708 1.00 25.00 C ATOM 116 OG SER A 9 -6.187 4.677 -3.377 1.00 25.00 O ATOM 0 H SER A 9 -6.199 1.473 -4.462 1.00 25.00 H new ATOM 0 HA SER A 9 -8.314 3.548 -4.507 1.00 25.00 H new ATOM 0 HB2 SER A 9 -5.357 3.895 -5.075 1.00 25.00 H new ATOM 0 HB3 SER A 9 -6.604 5.098 -5.334 1.00 25.00 H new ATOM 0 HG SER A 9 -5.512 5.386 -3.325 1.00 25.00 H new ATOM 122 N ILE A 10 -7.640 3.559 -7.215 1.00 25.00 N ATOM 123 CA ILE A 10 -7.568 3.250 -8.655 1.00 25.00 C ATOM 124 C ILE A 10 -6.305 3.928 -9.186 1.00 25.00 C ATOM 125 O ILE A 10 -6.035 5.089 -8.822 1.00 25.00 O ATOM 126 CB ILE A 10 -8.807 3.766 -9.509 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.134 3.433 -8.821 1.00 25.00 C ATOM 128 CG2 ILE A 10 -8.817 3.106 -10.928 1.00 25.00 C ATOM 129 CD1 ILE A 10 -10.344 1.907 -8.543 1.00 25.00 C ATOM 0 H ILE A 10 -7.913 4.521 -7.012 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.566 2.165 -8.758 1.00 25.00 H new ATOM 0 HB ILE A 10 -8.701 4.847 -9.598 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -10.187 3.974 -7.876 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.954 3.794 -9.442 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.673 3.474 -11.494 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -7.897 3.361 -11.454 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.888 2.023 -10.825 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -11.306 1.755 -8.054 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.325 1.360 -9.485 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -9.547 1.542 -7.895 1.00 25.00 H new ATOM 141 N CYS A 11 -5.540 3.221 -9.987 1.00 25.00 N ATOM 142 CA CYS A 11 -4.296 3.750 -10.518 1.00 25.00 C ATOM 143 C CYS A 11 -4.265 3.446 -12.011 1.00 25.00 C ATOM 144 O CYS A 11 -5.123 2.719 -12.510 1.00 25.00 O ATOM 145 CB CYS A 11 -3.096 3.099 -9.809 1.00 25.00 C ATOM 146 SG CYS A 11 -2.825 1.363 -10.292 1.00 25.00 S ATOM 0 H CYS A 11 -5.756 2.271 -10.289 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.235 4.825 -10.351 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -2.197 3.674 -10.030 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.250 3.149 -8.731 1.00 25.00 H new ATOM 151 N SER A 12 -3.305 4.020 -12.726 1.00 25.00 N ATOM 152 CA SER A 12 -3.168 3.807 -14.189 1.00 25.00 C ATOM 153 C SER A 12 -1.741 3.406 -14.636 1.00 25.00 C ATOM 154 O SER A 12 -0.749 3.522 -13.866 1.00 25.00 O ATOM 155 CB SER A 12 -3.539 5.082 -14.953 1.00 25.00 C ATOM 156 OG SER A 12 -4.749 5.580 -14.485 1.00 25.00 O ATOM 0 H SER A 12 -2.600 4.641 -12.328 1.00 25.00 H new ATOM 0 HA SER A 12 -3.844 2.982 -14.417 1.00 25.00 H new ATOM 0 HB2 SER A 12 -2.756 5.830 -14.830 1.00 25.00 H new ATOM 0 HB3 SER A 12 -3.612 4.869 -16.019 1.00 25.00 H new ATOM 0 HG SER A 12 -4.979 6.396 -14.977 1.00 25.00 H new ATOM 162 N LEU A 13 -1.594 2.976 -15.894 1.00 25.00 N ATOM 163 CA LEU A 13 -0.373 2.359 -16.536 1.00 25.00 C ATOM 164 C LEU A 13 0.832 3.326 -16.461 1.00 25.00 C ATOM 165 O LEU A 13 2.103 2.862 -16.332 1.00 25.00 O ATOM 166 CB LEU A 13 -0.689 1.940 -17.972 1.00 25.00 C ATOM 167 CG LEU A 13 -1.330 0.492 -18.078 1.00 25.00 C ATOM 168 CD1 LEU A 13 -2.737 0.391 -17.446 1.00 25.00 C ATOM 169 CD2 LEU A 13 -1.398 0.058 -19.569 1.00 25.00 C ATOM 0 H LEU A 13 -2.366 3.044 -16.558 1.00 25.00 H new ATOM 0 HA LEU A 13 -0.094 1.461 -15.985 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -1.373 2.665 -18.412 1.00 25.00 H new ATOM 0 HB3 LEU A 13 0.228 1.968 -18.561 1.00 25.00 H new ATOM 0 HG LEU A 13 -0.683 -0.176 -17.509 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -3.113 -0.626 -17.555 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -2.679 0.645 -16.387 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -3.412 1.083 -17.949 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -1.839 -0.937 -19.639 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -2.011 0.766 -20.127 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -0.392 0.040 -19.989 1.00 25.00 H new ATOM 181 N TYR A 14 0.626 4.674 -16.470 1.00 25.00 N ATOM 182 CA TYR A 14 1.656 5.694 -16.291 1.00 25.00 C ATOM 183 C TYR A 14 2.351 5.527 -14.980 1.00 25.00 C ATOM 184 O TYR A 14 3.579 5.499 -14.894 1.00 25.00 O ATOM 185 CB TYR A 14 1.040 7.114 -16.387 1.00 25.00 C ATOM 186 CG TYR A 14 2.133 8.209 -16.284 1.00 25.00 C ATOM 187 CD1 TYR A 14 3.040 8.352 -17.275 1.00 25.00 C ATOM 188 CD2 TYR A 14 2.171 8.992 -15.178 1.00 25.00 C ATOM 189 CE1 TYR A 14 4.155 9.411 -17.207 1.00 25.00 C ATOM 190 CE2 TYR A 14 3.108 9.956 -14.974 1.00 25.00 C ATOM 191 CZ TYR A 14 4.094 10.198 -15.876 1.00 25.00 C ATOM 192 OH TYR A 14 5.006 11.144 -15.680 1.00 25.00 O ATOM 0 H TYR A 14 -0.301 5.076 -16.608 1.00 25.00 H new ATOM 0 HA TYR A 14 2.389 5.573 -17.089 1.00 25.00 H new ATOM 0 HB2 TYR A 14 0.506 7.218 -17.331 1.00 25.00 H new ATOM 0 HB3 TYR A 14 0.309 7.250 -15.590 1.00 25.00 H new ATOM 0 HD1 TYR A 14 2.981 7.706 -18.138 1.00 25.00 H new ATOM 0 HD2 TYR A 14 1.417 8.842 -14.419 1.00 25.00 H new ATOM 0 HE1 TYR A 14 4.884 9.582 -17.985 1.00 25.00 H new ATOM 0 HE2 TYR A 14 3.067 10.545 -14.070 1.00 25.00 H new ATOM 0 HH TYR A 14 4.858 11.565 -14.807 1.00 25.00 H new ATOM 202 N GLN A 15 1.543 5.432 -13.888 1.00 25.00 N ATOM 203 CA GLN A 15 2.079 5.261 -12.549 1.00 25.00 C ATOM 204 C GLN A 15 2.746 3.892 -12.443 1.00 25.00 C ATOM 205 O GLN A 15 3.765 3.783 -11.813 1.00 25.00 O ATOM 206 CB GLN A 15 0.983 5.382 -11.477 1.00 25.00 C ATOM 207 CG GLN A 15 0.385 6.738 -11.346 1.00 25.00 C ATOM 208 CD GLN A 15 -0.929 6.821 -12.003 1.00 25.00 C ATOM 209 OE1 GLN A 15 -1.043 6.494 -13.217 1.00 25.00 O ATOM 210 NE2 GLN A 15 -1.957 7.135 -11.254 1.00 25.00 N ATOM 0 H GLN A 15 0.525 5.473 -13.930 1.00 25.00 H new ATOM 0 HA GLN A 15 2.808 6.052 -12.373 1.00 25.00 H new ATOM 0 HB2 GLN A 15 0.189 4.671 -11.707 1.00 25.00 H new ATOM 0 HB3 GLN A 15 1.403 5.091 -10.514 1.00 25.00 H new ATOM 0 HG2 GLN A 15 0.280 6.989 -10.290 1.00 25.00 H new ATOM 0 HG3 GLN A 15 1.058 7.476 -11.784 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -1.816 7.393 -10.277 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -2.898 7.121 -11.648 1.00 25.00 H new ATOM 219 N LEU A 16 2.200 2.869 -13.089 1.00 25.00 N ATOM 220 CA LEU A 16 2.822 1.519 -13.003 1.00 25.00 C ATOM 221 C LEU A 16 4.239 1.462 -13.578 1.00 25.00 C ATOM 222 O LEU A 16 5.049 0.682 -13.120 1.00 25.00 O ATOM 223 CB LEU A 16 1.959 0.468 -13.674 1.00 25.00 C ATOM 224 CG LEU A 16 0.615 0.145 -13.037 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.039 -1.002 -13.909 1.00 25.00 C ATOM 226 CD2 LEU A 16 0.685 -0.381 -11.607 1.00 25.00 C ATOM 0 H LEU A 16 1.359 2.924 -13.663 1.00 25.00 H new ATOM 0 HA LEU A 16 2.896 1.304 -11.937 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.776 0.789 -14.699 1.00 25.00 H new ATOM 0 HB3 LEU A 16 2.536 -0.455 -13.727 1.00 25.00 H new ATOM 0 HG LEU A 16 0.054 1.079 -13.002 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -1.009 -1.269 -13.490 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -0.170 -0.651 -14.933 1.00 25.00 H new ATOM 0 HD13 LEU A 16 0.611 -1.877 -13.906 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.323 -0.581 -11.243 1.00 25.00 H new ATOM 0 HD22 LEU A 16 1.268 -1.302 -11.586 1.00 25.00 H new ATOM 0 HD23 LEU A 16 1.160 0.364 -10.968 1.00 25.00 H new ATOM 238 N GLU A 17 4.537 2.328 -14.566 1.00 25.00 N ATOM 239 CA GLU A 17 5.885 2.394 -15.168 1.00 25.00 C ATOM 240 C GLU A 17 6.955 2.729 -14.148 1.00 25.00 C ATOM 241 O GLU A 17 8.133 2.407 -14.333 1.00 25.00 O ATOM 242 CB GLU A 17 5.936 3.455 -16.262 1.00 25.00 C ATOM 243 CG GLU A 17 5.237 3.080 -17.583 1.00 25.00 C ATOM 244 CD GLU A 17 5.187 4.209 -18.563 1.00 25.00 C ATOM 245 OE1 GLU A 17 4.562 5.224 -18.370 1.00 25.00 O ATOM 246 OE2 GLU A 17 5.901 3.998 -19.633 1.00 25.00 O ATOM 0 H GLU A 17 3.868 2.988 -14.963 1.00 25.00 H new ATOM 0 HA GLU A 17 6.081 1.404 -15.580 1.00 25.00 H new ATOM 0 HB2 GLU A 17 5.483 4.369 -15.878 1.00 25.00 H new ATOM 0 HB3 GLU A 17 6.981 3.682 -16.476 1.00 25.00 H new ATOM 0 HG2 GLU A 17 5.758 2.237 -18.036 1.00 25.00 H new ATOM 0 HG3 GLU A 17 4.221 2.749 -17.368 1.00 25.00 H new ATOM 254 N ASN A 18 6.559 3.386 -13.060 1.00 25.00 N ATOM 255 CA ASN A 18 7.539 3.789 -12.057 1.00 25.00 C ATOM 256 C ASN A 18 8.140 2.580 -11.321 1.00 25.00 C ATOM 257 O ASN A 18 9.206 2.703 -10.743 1.00 25.00 O ATOM 258 CB ASN A 18 6.945 4.762 -11.060 1.00 25.00 C ATOM 259 CG ASN A 18 6.697 6.109 -11.690 1.00 25.00 C ATOM 260 OD1 ASN A 18 7.400 6.526 -12.617 1.00 25.00 O ATOM 261 ND2 ASN A 18 5.675 6.789 -11.238 1.00 25.00 N ATOM 0 H ASN A 18 5.594 3.645 -12.854 1.00 25.00 H new ATOM 0 HA ASN A 18 8.344 4.291 -12.594 1.00 25.00 H new ATOM 0 HB2 ASN A 18 6.008 4.362 -10.672 1.00 25.00 H new ATOM 0 HB3 ASN A 18 7.620 4.874 -10.211 1.00 25.00 H new ATOM 0 HD21 ASN A 18 5.439 7.691 -11.652 1.00 25.00 H new ATOM 0 HD22 ASN A 18 5.114 6.417 -10.471 1.00 25.00 H new ATOM 268 N TYR A 19 7.438 1.448 -11.310 1.00 25.00 N ATOM 269 CA TYR A 19 7.884 0.238 -10.582 1.00 25.00 C ATOM 270 C TYR A 19 8.802 -0.596 -11.489 1.00 25.00 C ATOM 271 O TYR A 19 9.377 -1.624 -11.112 1.00 25.00 O ATOM 272 CB TYR A 19 6.696 -0.557 -10.083 1.00 25.00 C ATOM 273 CG TYR A 19 5.793 0.295 -9.215 1.00 25.00 C ATOM 274 CD1 TYR A 19 6.241 0.774 -7.971 1.00 25.00 C ATOM 275 CD2 TYR A 19 4.502 0.660 -9.669 1.00 25.00 C ATOM 276 CE1 TYR A 19 5.384 1.633 -7.186 1.00 25.00 C ATOM 277 CE2 TYR A 19 3.659 1.573 -8.880 1.00 25.00 C ATOM 278 CZ TYR A 19 4.136 2.006 -7.658 1.00 25.00 C ATOM 279 OH TYR A 19 3.392 2.869 -6.929 1.00 25.00 O ATOM 0 H TYR A 19 6.550 1.333 -11.798 1.00 25.00 H new ATOM 0 HA TYR A 19 8.456 0.532 -9.702 1.00 25.00 H new ATOM 0 HB2 TYR A 19 6.131 -0.943 -10.931 1.00 25.00 H new ATOM 0 HB3 TYR A 19 7.045 -1.419 -9.514 1.00 25.00 H new ATOM 0 HD1 TYR A 19 7.220 0.502 -7.604 1.00 25.00 H new ATOM 0 HD2 TYR A 19 4.132 0.264 -10.604 1.00 25.00 H new ATOM 0 HE1 TYR A 19 5.720 1.987 -6.223 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.695 1.895 -9.246 1.00 25.00 H new ATOM 0 HH TYR A 19 2.523 3.000 -7.363 1.00 25.00 H new ATOM 289 N CYS A 20 9.011 -0.064 -12.718 1.00 25.00 N ATOM 290 CA CYS A 20 9.920 -0.687 -13.668 1.00 25.00 C ATOM 291 C CYS A 20 11.261 0.027 -13.535 1.00 25.00 C ATOM 292 O CYS A 20 11.409 1.012 -12.845 1.00 25.00 O ATOM 293 CB CYS A 20 9.391 -0.576 -15.115 1.00 25.00 C ATOM 294 SG CYS A 20 7.567 -0.825 -15.318 1.00 25.00 S ATOM 0 H CYS A 20 8.561 0.786 -13.057 1.00 25.00 H new ATOM 0 HA CYS A 20 10.017 -1.751 -13.452 1.00 25.00 H new ATOM 0 HB2 CYS A 20 9.651 0.408 -15.504 1.00 25.00 H new ATOM 0 HB3 CYS A 20 9.911 -1.310 -15.731 1.00 25.00 H new ATOM 299 N ASN A 21 12.196 -0.364 -14.370 1.00 25.00 N ATOM 300 CA ASN A 21 13.443 0.369 -14.544 1.00 25.00 C ATOM 301 C ASN A 21 13.134 1.751 -15.122 1.00 25.00 C ATOM 302 O ASN A 21 13.515 2.793 -14.711 1.00 25.00 O ATOM 303 CB ASN A 21 14.422 -0.415 -15.493 1.00 25.00 C ATOM 304 CG ASN A 21 15.556 0.527 -15.908 1.00 25.00 C ATOM 305 OD1 ASN A 21 16.371 0.971 -15.154 1.00 25.00 O ATOM 306 ND2 ASN A 21 15.668 0.727 -17.209 1.00 25.00 N ATOM 307 OXT ASN A 21 12.409 1.702 -16.212 1.00 25.00 O ATOM 0 H ASN A 21 12.120 -1.199 -14.951 1.00 25.00 H new ATOM 0 HA ASN A 21 13.932 0.479 -13.576 1.00 25.00 H new ATOM 0 HB2 ASN A 21 14.824 -1.290 -14.983 1.00 25.00 H new ATOM 0 HB3 ASN A 21 13.889 -0.776 -16.372 1.00 25.00 H new ATOM 0 HD21 ASN A 21 16.454 1.263 -17.577 1.00 25.00 H new ATOM 0 HD22 ASN A 21 14.969 0.345 -17.846 1.00 25.00 H new ATOM 316 N PHE B 1 -7.587 -6.174 -16.112 1.00 25.00 N ATOM 317 CA PHE B 1 -7.864 -4.897 -16.817 1.00 25.00 C ATOM 318 C PHE B 1 -9.343 -4.413 -16.735 1.00 25.00 C ATOM 319 O PHE B 1 -10.125 -4.345 -17.671 1.00 25.00 O ATOM 320 CB PHE B 1 -7.393 -5.015 -18.282 1.00 25.00 C ATOM 321 CG PHE B 1 -5.861 -4.939 -18.444 1.00 25.00 C ATOM 322 CD1 PHE B 1 -5.263 -3.717 -18.446 1.00 25.00 C ATOM 323 CD2 PHE B 1 -5.082 -6.085 -18.528 1.00 25.00 C ATOM 324 CE1 PHE B 1 -3.866 -3.608 -18.579 1.00 25.00 C ATOM 325 CE2 PHE B 1 -3.701 -6.007 -18.620 1.00 25.00 C ATOM 326 CZ PHE B 1 -3.108 -4.752 -18.674 1.00 25.00 C ATOM 0 H1 PHE B 1 -6.738 -6.617 -16.517 1.00 25.00 H new ATOM 0 H2 PHE B 1 -7.430 -5.986 -15.101 1.00 25.00 H new ATOM 0 H3 PHE B 1 -8.398 -6.815 -16.223 1.00 25.00 H new ATOM 0 HA PHE B 1 -7.299 -4.124 -16.296 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -7.748 -5.960 -18.694 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -7.852 -4.219 -18.868 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.864 -2.825 -18.345 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -5.560 -7.054 -18.522 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -3.394 -2.637 -18.606 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -3.099 -6.903 -18.649 1.00 25.00 H new ATOM 0 HZ PHE B 1 -2.037 -4.673 -18.792 1.00 25.00 H new ATOM 337 N VAL B 2 -9.694 -3.966 -15.537 1.00 25.00 N ATOM 338 CA VAL B 2 -11.068 -3.440 -15.262 1.00 25.00 C ATOM 339 C VAL B 2 -10.852 -2.129 -14.491 1.00 25.00 C ATOM 340 O VAL B 2 -9.747 -1.892 -13.995 1.00 25.00 O ATOM 341 CB VAL B 2 -11.895 -4.415 -14.317 1.00 25.00 C ATOM 342 CG1 VAL B 2 -13.394 -4.199 -14.531 1.00 25.00 C ATOM 343 CG2 VAL B 2 -11.583 -5.918 -14.548 1.00 25.00 C ATOM 0 H VAL B 2 -9.068 -3.948 -14.732 1.00 25.00 H new ATOM 0 HA VAL B 2 -11.619 -3.326 -16.196 1.00 25.00 H new ATOM 0 HB VAL B 2 -11.596 -4.168 -13.298 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -13.955 -4.870 -13.881 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -13.650 -3.166 -14.294 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -13.647 -4.406 -15.571 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -12.184 -6.523 -13.869 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -11.821 -6.185 -15.578 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -10.525 -6.103 -14.360 1.00 25.00 H new ATOM 353 N ASN B 3 -11.855 -1.256 -14.427 1.00 25.00 N ATOM 354 CA ASN B 3 -11.762 -0.011 -13.671 1.00 25.00 C ATOM 355 C ASN B 3 -11.886 -0.217 -12.169 1.00 25.00 C ATOM 356 O ASN B 3 -11.944 0.719 -11.410 1.00 25.00 O ATOM 357 CB ASN B 3 -12.842 0.963 -14.088 1.00 25.00 C ATOM 358 CG ASN B 3 -14.222 0.520 -13.592 1.00 25.00 C ATOM 359 OD1 ASN B 3 -14.524 -0.670 -13.649 1.00 25.00 O ATOM 360 ND2 ASN B 3 -15.076 1.439 -13.206 1.00 25.00 N ATOM 0 H ASN B 3 -12.751 -1.391 -14.896 1.00 25.00 H new ATOM 0 HA ASN B 3 -10.772 0.386 -13.894 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -12.613 1.953 -13.693 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -12.855 1.049 -15.175 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -16.025 1.174 -12.941 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -14.791 2.418 -13.171 1.00 25.00 H new ATOM 367 N GLN B 4 -11.840 -1.475 -11.757 1.00 25.00 N ATOM 368 CA GLN B 4 -11.831 -1.844 -10.324 1.00 25.00 C ATOM 369 C GLN B 4 -10.418 -1.533 -9.772 1.00 25.00 C ATOM 370 O GLN B 4 -9.479 -1.286 -10.524 1.00 25.00 O ATOM 371 CB GLN B 4 -12.144 -3.332 -10.255 1.00 25.00 C ATOM 372 CG GLN B 4 -13.456 -3.697 -9.538 1.00 25.00 C ATOM 373 CD GLN B 4 -13.925 -5.099 -9.863 1.00 25.00 C ATOM 374 OE1 GLN B 4 -13.418 -6.073 -9.337 1.00 25.00 O ATOM 375 NE2 GLN B 4 -14.868 -5.207 -10.779 1.00 25.00 N ATOM 0 H GLN B 4 -11.808 -2.274 -12.391 1.00 25.00 H new ATOM 0 HA GLN B 4 -12.563 -1.293 -9.733 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -12.183 -3.725 -11.271 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -11.321 -3.836 -9.749 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -13.315 -3.605 -8.461 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -14.231 -2.984 -9.820 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -15.270 -4.369 -11.198 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -15.195 -6.129 -11.068 1.00 25.00 H new ATOM 384 N HIS B 5 -10.206 -1.787 -8.471 1.00 25.00 N ATOM 385 CA HIS B 5 -8.843 -1.719 -7.927 1.00 25.00 C ATOM 386 C HIS B 5 -7.962 -2.676 -8.722 1.00 25.00 C ATOM 387 O HIS B 5 -8.334 -3.825 -8.982 1.00 25.00 O ATOM 388 CB HIS B 5 -8.813 -2.126 -6.496 1.00 25.00 C ATOM 389 CG HIS B 5 -9.631 -1.232 -5.644 1.00 25.00 C ATOM 390 ND1 HIS B 5 -9.282 0.063 -5.360 1.00 25.00 N ATOM 391 CD2 HIS B 5 -10.793 -1.439 -4.999 1.00 25.00 C ATOM 392 CE1 HIS B 5 -10.225 0.606 -4.626 1.00 25.00 C ATOM 393 NE2 HIS B 5 -11.142 -0.277 -4.374 1.00 25.00 N ATOM 0 H HIS B 5 -10.932 -2.033 -7.798 1.00 25.00 H new ATOM 0 HA HIS B 5 -8.486 -0.692 -8.003 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -9.178 -3.149 -6.403 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -7.783 -2.122 -6.140 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -8.429 0.529 -5.669 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -11.352 -2.363 -4.979 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -10.236 1.630 -4.284 1.00 25.00 H new ATOM 402 N LEU B 6 -6.780 -2.203 -9.152 1.00 25.00 N ATOM 403 CA LEU B 6 -5.822 -3.074 -9.814 1.00 25.00 C ATOM 404 C LEU B 6 -5.072 -3.863 -8.720 1.00 25.00 C ATOM 405 O LEU B 6 -4.232 -3.341 -8.026 1.00 25.00 O ATOM 406 CB LEU B 6 -4.819 -2.244 -10.689 1.00 25.00 C ATOM 407 CG LEU B 6 -5.297 -1.733 -12.068 1.00 25.00 C ATOM 408 CD1 LEU B 6 -6.220 -0.506 -12.019 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.040 -1.402 -12.893 1.00 25.00 C ATOM 0 H LEU B 6 -6.477 -1.234 -9.050 1.00 25.00 H new ATOM 0 HA LEU B 6 -6.340 -3.758 -10.486 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -4.505 -1.379 -10.105 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.933 -2.858 -10.851 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.902 -2.521 -12.515 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -6.502 -0.222 -13.033 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -7.116 -0.747 -11.447 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -5.698 0.323 -11.542 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -4.336 -1.037 -13.876 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -3.460 -0.635 -12.380 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -3.433 -2.300 -13.007 1.00 25.00 H new ATOM 421 N CYS B 7 -5.391 -5.124 -8.580 1.00 25.00 N ATOM 422 CA CYS B 7 -4.725 -5.990 -7.615 1.00 25.00 C ATOM 423 C CYS B 7 -4.797 -7.364 -8.249 1.00 25.00 C ATOM 424 O CYS B 7 -5.166 -7.507 -9.420 1.00 25.00 O ATOM 425 CB CYS B 7 -5.443 -5.973 -6.288 1.00 25.00 C ATOM 426 SG CYS B 7 -4.311 -6.008 -4.830 1.00 25.00 S ATOM 0 H CYS B 7 -6.117 -5.588 -9.126 1.00 25.00 H new ATOM 0 HA CYS B 7 -3.703 -5.675 -7.405 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -6.064 -5.079 -6.233 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -6.113 -6.831 -6.237 1.00 25.00 H new ATOM 444 N SER B 9 -3.674 -11.092 -9.957 1.00 25.00 N ATOM 445 CA SER B 9 -2.961 -11.408 -11.167 1.00 25.00 C ATOM 446 C SER B 9 -3.165 -10.308 -12.261 1.00 25.00 C ATOM 447 O SER B 9 -2.337 -10.146 -13.156 1.00 25.00 O ATOM 448 CB SER B 9 -3.489 -12.720 -11.704 1.00 25.00 C ATOM 449 OG SER B 9 -4.886 -12.621 -11.990 1.00 25.00 O ATOM 0 HA SER B 9 -1.898 -11.468 -10.934 1.00 25.00 H new ATOM 0 HB2 SER B 9 -2.946 -12.994 -12.608 1.00 25.00 H new ATOM 0 HB3 SER B 9 -3.317 -13.513 -10.976 1.00 25.00 H new ATOM 0 HG SER B 9 -5.321 -12.070 -11.307 1.00 25.00 H new ATOM 455 N HIS B 10 -4.274 -9.589 -12.183 1.00 25.00 N ATOM 456 CA HIS B 10 -4.575 -8.462 -13.091 1.00 25.00 C ATOM 457 C HIS B 10 -3.510 -7.356 -12.995 1.00 25.00 C ATOM 458 O HIS B 10 -2.960 -6.883 -14.001 1.00 25.00 O ATOM 459 CB HIS B 10 -5.961 -7.897 -12.776 1.00 25.00 C ATOM 460 CG HIS B 10 -6.954 -8.934 -12.348 1.00 25.00 C ATOM 461 ND1 HIS B 10 -7.825 -8.767 -11.281 1.00 25.00 N ATOM 462 CD2 HIS B 10 -7.219 -10.189 -12.823 1.00 25.00 C ATOM 463 CE1 HIS B 10 -8.555 -9.888 -11.157 1.00 25.00 C ATOM 464 NE2 HIS B 10 -8.202 -10.735 -12.089 1.00 25.00 N ATOM 0 H HIS B 10 -5.002 -9.761 -11.490 1.00 25.00 H new ATOM 0 HA HIS B 10 -4.563 -8.840 -14.113 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -5.868 -7.150 -11.988 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -6.343 -7.384 -13.659 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -6.719 -10.664 -13.654 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -9.313 -10.062 -10.407 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -8.607 -11.660 -12.235 1.00 25.00 H new ATOM 473 N LEU B 11 -3.103 -7.029 -11.779 1.00 25.00 N ATOM 474 CA LEU B 11 -2.054 -6.017 -11.545 1.00 25.00 C ATOM 475 C LEU B 11 -0.747 -6.517 -12.111 1.00 25.00 C ATOM 476 O LEU B 11 -0.089 -5.785 -12.805 1.00 25.00 O ATOM 477 CB LEU B 11 -1.885 -5.808 -10.055 1.00 25.00 C ATOM 478 CG LEU B 11 -0.697 -4.901 -9.642 1.00 25.00 C ATOM 479 CD1 LEU B 11 -1.181 -3.603 -9.078 1.00 25.00 C ATOM 480 CD2 LEU B 11 0.183 -5.629 -8.642 1.00 25.00 C ATOM 0 H LEU B 11 -3.478 -7.445 -10.927 1.00 25.00 H new ATOM 0 HA LEU B 11 -2.338 -5.081 -12.025 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -2.804 -5.377 -9.659 1.00 25.00 H new ATOM 0 HB3 LEU B 11 -1.759 -6.781 -9.581 1.00 25.00 H new ATOM 0 HG LEU B 11 -0.108 -4.674 -10.531 1.00 25.00 H new ATOM 0 HD11 LEU B 11 -0.327 -2.987 -8.797 1.00 25.00 H new ATOM 0 HD12 LEU B 11 -1.775 -3.080 -9.827 1.00 25.00 H new ATOM 0 HD13 LEU B 11 -1.795 -3.795 -8.198 1.00 25.00 H new ATOM 0 HD21 LEU B 11 1.016 -4.987 -8.355 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -0.402 -5.880 -7.758 1.00 25.00 H new ATOM 0 HD23 LEU B 11 0.568 -6.543 -9.094 1.00 25.00 H new ATOM 492 N VAL B 12 -0.416 -7.764 -11.778 1.00 25.00 N ATOM 493 CA VAL B 12 0.865 -8.381 -12.212 1.00 25.00 C ATOM 494 C VAL B 12 0.971 -8.351 -13.734 1.00 25.00 C ATOM 495 O VAL B 12 2.003 -8.045 -14.286 1.00 25.00 O ATOM 496 CB VAL B 12 1.003 -9.874 -11.754 1.00 25.00 C ATOM 497 CG1 VAL B 12 2.284 -10.569 -12.259 1.00 25.00 C ATOM 498 CG2 VAL B 12 0.977 -9.960 -10.203 1.00 25.00 C ATOM 0 H VAL B 12 -1.005 -8.375 -11.212 1.00 25.00 H new ATOM 0 HA VAL B 12 1.659 -7.797 -11.746 1.00 25.00 H new ATOM 0 HB VAL B 12 0.155 -10.396 -12.197 1.00 25.00 H new ATOM 0 HG11 VAL B 12 2.305 -11.598 -11.900 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.295 -10.565 -13.349 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.158 -10.036 -11.886 1.00 25.00 H new ATOM 0 HG21 VAL B 12 1.073 -11.001 -9.895 1.00 25.00 H new ATOM 0 HG22 VAL B 12 1.805 -9.382 -9.793 1.00 25.00 H new ATOM 0 HG23 VAL B 12 0.034 -9.558 -9.832 1.00 25.00 H new ATOM 508 N GLU B 13 -0.149 -8.606 -14.416 1.00 25.00 N ATOM 509 CA GLU B 13 -0.162 -8.670 -15.901 1.00 25.00 C ATOM 510 C GLU B 13 0.028 -7.298 -16.514 1.00 25.00 C ATOM 511 O GLU B 13 0.816 -7.114 -17.447 1.00 25.00 O ATOM 512 CB GLU B 13 -1.494 -9.251 -16.423 1.00 25.00 C ATOM 513 CG GLU B 13 -1.473 -9.617 -17.931 1.00 25.00 C ATOM 514 CD GLU B 13 -2.843 -9.993 -18.449 1.00 25.00 C ATOM 515 OE1 GLU B 13 -3.617 -10.709 -17.882 1.00 25.00 O ATOM 516 OE2 GLU B 13 -3.103 -9.484 -19.608 1.00 25.00 O ATOM 0 H GLU B 13 -1.056 -8.772 -13.980 1.00 25.00 H new ATOM 0 HA GLU B 13 0.664 -9.319 -16.192 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.741 -10.142 -15.846 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.289 -8.527 -16.246 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.090 -8.771 -18.503 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -0.786 -10.448 -18.092 1.00 25.00 H new ATOM 524 N ALA B 14 -0.631 -6.319 -15.921 1.00 25.00 N ATOM 525 CA ALA B 14 -0.474 -4.926 -16.299 1.00 25.00 C ATOM 526 C ALA B 14 0.964 -4.442 -16.141 1.00 25.00 C ATOM 527 O ALA B 14 1.545 -3.854 -17.071 1.00 25.00 O ATOM 528 CB ALA B 14 -1.436 -4.049 -15.461 1.00 25.00 C ATOM 0 H ALA B 14 -1.293 -6.469 -15.160 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.723 -4.838 -17.356 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.317 -3.004 -15.746 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -2.465 -4.360 -15.644 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -1.205 -4.165 -14.402 1.00 25.00 H new ATOM 534 N LEU B 15 1.527 -4.761 -15.001 1.00 25.00 N ATOM 535 CA LEU B 15 2.880 -4.335 -14.700 1.00 25.00 C ATOM 536 C LEU B 15 3.851 -5.036 -15.635 1.00 25.00 C ATOM 537 O LEU B 15 4.741 -4.392 -16.210 1.00 25.00 O ATOM 538 CB LEU B 15 3.216 -4.681 -13.264 1.00 25.00 C ATOM 539 CG LEU B 15 3.003 -3.566 -12.230 1.00 25.00 C ATOM 540 CD1 LEU B 15 3.004 -4.169 -10.818 1.00 25.00 C ATOM 541 CD2 LEU B 15 4.100 -2.534 -12.353 1.00 25.00 C ATOM 0 H LEU B 15 1.077 -5.310 -14.269 1.00 25.00 H new ATOM 0 HA LEU B 15 2.959 -3.257 -14.837 1.00 25.00 H new ATOM 0 HB2 LEU B 15 2.615 -5.541 -12.969 1.00 25.00 H new ATOM 0 HB3 LEU B 15 4.260 -4.992 -13.222 1.00 25.00 H new ATOM 0 HG LEU B 15 2.043 -3.083 -12.413 1.00 25.00 H new ATOM 0 HD11 LEU B 15 2.853 -3.377 -10.084 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.200 -4.900 -10.734 1.00 25.00 H new ATOM 0 HD13 LEU B 15 3.960 -4.658 -10.632 1.00 25.00 H new ATOM 0 HD21 LEU B 15 3.943 -1.746 -11.617 1.00 25.00 H new ATOM 0 HD22 LEU B 15 5.066 -3.007 -12.177 1.00 25.00 H new ATOM 0 HD23 LEU B 15 4.084 -2.103 -13.354 1.00 25.00 H new ATOM 553 N TYR B 16 3.651 -6.314 -15.853 1.00 25.00 N ATOM 554 CA TYR B 16 4.473 -7.046 -16.784 1.00 25.00 C ATOM 555 C TYR B 16 4.398 -6.418 -18.177 1.00 25.00 C ATOM 556 O TYR B 16 5.423 -6.316 -18.850 1.00 25.00 O ATOM 557 CB TYR B 16 3.981 -8.506 -16.854 1.00 25.00 C ATOM 558 CG TYR B 16 4.934 -9.365 -17.602 1.00 25.00 C ATOM 559 CD1 TYR B 16 6.135 -9.788 -17.002 1.00 25.00 C ATOM 560 CD2 TYR B 16 4.648 -9.757 -18.951 1.00 25.00 C ATOM 561 CE1 TYR B 16 7.041 -10.623 -17.708 1.00 25.00 C ATOM 562 CE2 TYR B 16 5.552 -10.610 -19.671 1.00 25.00 C ATOM 563 CZ TYR B 16 6.760 -11.003 -19.041 1.00 25.00 C ATOM 564 OH TYR B 16 7.657 -11.796 -19.663 1.00 25.00 O ATOM 0 H TYR B 16 2.926 -6.868 -15.398 1.00 25.00 H new ATOM 0 HA TYR B 16 5.507 -7.015 -16.442 1.00 25.00 H new ATOM 0 HB2 TYR B 16 3.852 -8.897 -15.845 1.00 25.00 H new ATOM 0 HB3 TYR B 16 3.004 -8.539 -17.336 1.00 25.00 H new ATOM 0 HD1 TYR B 16 6.370 -9.475 -15.995 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.745 -9.408 -19.430 1.00 25.00 H new ATOM 0 HE1 TYR B 16 7.944 -10.968 -17.227 1.00 25.00 H new ATOM 0 HE2 TYR B 16 5.317 -10.945 -20.670 1.00 25.00 H new ATOM 0 HH TYR B 16 7.349 -11.987 -20.573 1.00 25.00 H new ATOM 574 N LEU B 17 3.243 -5.952 -18.622 1.00 25.00 N ATOM 575 CA LEU B 17 3.132 -5.348 -19.931 1.00 25.00 C ATOM 576 C LEU B 17 3.778 -3.986 -20.027 1.00 25.00 C ATOM 577 O LEU B 17 4.317 -3.677 -21.088 1.00 25.00 O ATOM 578 CB LEU B 17 1.655 -5.179 -20.281 1.00 25.00 C ATOM 579 CG LEU B 17 0.951 -6.501 -20.708 1.00 25.00 C ATOM 580 CD1 LEU B 17 -0.510 -6.286 -20.725 1.00 25.00 C ATOM 581 CD2 LEU B 17 1.443 -6.994 -22.128 1.00 25.00 C ATOM 0 H LEU B 17 2.371 -5.982 -18.093 1.00 25.00 H new ATOM 0 HA LEU B 17 3.651 -6.015 -20.619 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.133 -4.763 -19.419 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.564 -4.453 -21.089 1.00 25.00 H new ATOM 0 HG LEU B 17 1.208 -7.277 -19.986 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.010 -7.208 -21.023 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -0.847 -5.996 -19.730 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -0.753 -5.495 -21.435 1.00 25.00 H new ATOM 0 HD21 LEU B 17 0.929 -7.919 -22.390 1.00 25.00 H new ATOM 0 HD22 LEU B 17 1.222 -6.231 -22.875 1.00 25.00 H new ATOM 0 HD23 LEU B 17 2.518 -7.172 -22.099 1.00 25.00 H new ATOM 593 N VAL B 18 3.711 -3.199 -18.975 1.00 25.00 N ATOM 594 CA VAL B 18 4.311 -1.849 -19.036 1.00 25.00 C ATOM 595 C VAL B 18 5.830 -1.868 -18.795 1.00 25.00 C ATOM 596 O VAL B 18 6.523 -0.932 -19.192 1.00 25.00 O ATOM 597 CB VAL B 18 3.667 -0.809 -18.053 1.00 25.00 C ATOM 598 CG1 VAL B 18 2.123 -0.706 -18.270 1.00 25.00 C ATOM 599 CG2 VAL B 18 3.929 -1.111 -16.576 1.00 25.00 C ATOM 0 H VAL B 18 3.268 -3.442 -18.089 1.00 25.00 H new ATOM 0 HA VAL B 18 4.099 -1.524 -20.055 1.00 25.00 H new ATOM 0 HB VAL B 18 4.152 0.138 -18.291 1.00 25.00 H new ATOM 0 HG11 VAL B 18 1.706 0.022 -17.575 1.00 25.00 H new ATOM 0 HG12 VAL B 18 1.920 -0.389 -19.293 1.00 25.00 H new ATOM 0 HG13 VAL B 18 1.665 -1.679 -18.094 1.00 25.00 H new ATOM 0 HG21 VAL B 18 3.453 -0.349 -15.959 1.00 25.00 H new ATOM 0 HG22 VAL B 18 3.518 -2.089 -16.326 1.00 25.00 H new ATOM 0 HG23 VAL B 18 5.003 -1.110 -16.389 1.00 25.00 H new ATOM 609 N CYS B 19 6.319 -2.921 -18.152 1.00 25.00 N ATOM 610 CA CYS B 19 7.756 -3.037 -17.848 1.00 25.00 C ATOM 611 C CYS B 19 8.500 -3.856 -18.894 1.00 25.00 C ATOM 612 O CYS B 19 9.581 -3.452 -19.296 1.00 25.00 O ATOM 613 CB CYS B 19 7.986 -3.645 -16.480 1.00 25.00 C ATOM 614 SG CYS B 19 7.227 -2.813 -15.047 1.00 25.00 S ATOM 0 H CYS B 19 5.754 -3.706 -17.829 1.00 25.00 H new ATOM 0 HA CYS B 19 8.151 -2.021 -17.860 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.622 -4.672 -16.504 1.00 25.00 H new ATOM 0 HB3 CYS B 19 9.062 -3.692 -16.310 1.00 25.00 H new ATOM 619 N GLY B 20 7.961 -4.951 -19.384 1.00 25.00 N ATOM 620 CA GLY B 20 8.683 -5.773 -20.313 1.00 25.00 C ATOM 621 C GLY B 20 9.100 -7.046 -19.583 1.00 25.00 C ATOM 622 O GLY B 20 8.748 -7.281 -18.402 1.00 25.00 O ATOM 0 H GLY B 20 7.026 -5.287 -19.151 1.00 25.00 H new ATOM 0 HA2 GLY B 20 8.060 -6.013 -21.175 1.00 25.00 H new ATOM 0 HA3 GLY B 20 9.559 -5.245 -20.690 1.00 25.00 H new ATOM 626 N GLU B 21 9.845 -7.928 -20.275 1.00 25.00 N ATOM 627 CA GLU B 21 10.175 -9.227 -19.718 1.00 25.00 C ATOM 628 C GLU B 21 10.969 -9.123 -18.439 1.00 25.00 C ATOM 629 O GLU B 21 10.852 -9.960 -17.578 1.00 25.00 O ATOM 630 CB GLU B 21 10.943 -10.047 -20.734 1.00 25.00 C ATOM 631 CG GLU B 21 10.192 -10.350 -22.034 1.00 25.00 C ATOM 632 CD GLU B 21 10.460 -9.337 -23.128 1.00 25.00 C ATOM 633 OE1 GLU B 21 10.828 -8.183 -22.897 1.00 25.00 O ATOM 634 OE2 GLU B 21 10.342 -9.789 -24.336 1.00 25.00 O ATOM 0 H GLU B 21 10.220 -7.756 -21.208 1.00 25.00 H new ATOM 0 HA GLU B 21 9.234 -9.721 -19.476 1.00 25.00 H new ATOM 0 HB2 GLU B 21 11.864 -9.519 -20.981 1.00 25.00 H new ATOM 0 HB3 GLU B 21 11.231 -10.991 -20.272 1.00 25.00 H new ATOM 0 HG2 GLU B 21 10.476 -11.341 -22.388 1.00 25.00 H new ATOM 0 HG3 GLU B 21 9.122 -10.380 -21.829 1.00 25.00 H new ATOM 642 N ARG B 22 11.694 -8.027 -18.307 1.00 25.00 N ATOM 643 CA ARG B 22 12.570 -7.780 -17.138 1.00 25.00 C ATOM 644 C ARG B 22 11.807 -7.697 -15.810 1.00 25.00 C ATOM 645 O ARG B 22 12.430 -7.717 -14.733 1.00 25.00 O ATOM 646 CB ARG B 22 13.370 -6.447 -17.338 1.00 25.00 C ATOM 647 CG ARG B 22 12.463 -5.257 -17.704 1.00 25.00 C ATOM 648 CD ARG B 22 12.636 -4.904 -19.240 1.00 25.00 C ATOM 649 NE ARG B 22 13.904 -4.226 -19.522 1.00 25.00 N ATOM 650 CZ ARG B 22 14.291 -3.791 -20.722 1.00 25.00 C ATOM 651 NH1 ARG B 22 13.584 -4.001 -21.793 1.00 25.00 N ATOM 652 NH2 ARG B 22 15.375 -3.058 -20.805 1.00 25.00 N ATOM 0 H ARG B 22 11.704 -7.275 -18.996 1.00 25.00 H new ATOM 0 HA ARG B 22 13.241 -8.637 -17.079 1.00 25.00 H new ATOM 0 HB2 ARG B 22 13.915 -6.215 -16.423 1.00 25.00 H new ATOM 0 HB3 ARG B 22 14.112 -6.588 -18.124 1.00 25.00 H new ATOM 0 HG2 ARG B 22 11.422 -5.502 -17.493 1.00 25.00 H new ATOM 0 HG3 ARG B 22 12.717 -4.392 -17.092 1.00 25.00 H new ATOM 0 HD2 ARG B 22 12.579 -5.820 -19.828 1.00 25.00 H new ATOM 0 HD3 ARG B 22 11.810 -4.269 -19.559 1.00 25.00 H new ATOM 0 HE ARG B 22 14.540 -4.075 -18.739 1.00 25.00 H new ATOM 0 HH11 ARG B 22 12.704 -4.513 -21.731 1.00 25.00 H new ATOM 0 HH12 ARG B 22 13.910 -3.654 -22.695 1.00 25.00 H new ATOM 0 HH21 ARG B 22 15.903 -2.832 -19.962 1.00 25.00 H new ATOM 0 HH22 ARG B 22 15.690 -2.714 -21.712 1.00 25.00 H new ATOM 666 N GLY B 23 10.478 -7.576 -15.863 1.00 25.00 N ATOM 667 CA GLY B 23 9.688 -7.652 -14.621 1.00 25.00 C ATOM 668 C GLY B 23 9.720 -6.342 -13.847 1.00 25.00 C ATOM 669 O GLY B 23 10.046 -5.272 -14.402 1.00 25.00 O ATOM 0 H GLY B 23 9.938 -7.430 -16.716 1.00 25.00 H new ATOM 0 HA2 GLY B 23 8.656 -7.906 -14.862 1.00 25.00 H new ATOM 0 HA3 GLY B 23 10.075 -8.454 -13.993 1.00 25.00 H new ATOM 673 N PHE B 24 9.309 -6.443 -12.584 1.00 25.00 N ATOM 674 CA PHE B 24 9.159 -5.326 -11.638 1.00 25.00 C ATOM 675 C PHE B 24 9.453 -5.874 -10.204 1.00 25.00 C ATOM 676 O PHE B 24 9.410 -7.078 -9.964 1.00 25.00 O ATOM 677 CB PHE B 24 7.751 -4.738 -11.719 1.00 25.00 C ATOM 678 CG PHE B 24 6.648 -5.762 -11.456 1.00 25.00 C ATOM 679 CD1 PHE B 24 6.075 -6.541 -12.532 1.00 25.00 C ATOM 680 CD2 PHE B 24 6.169 -6.002 -10.160 1.00 25.00 C ATOM 681 CE1 PHE B 24 5.084 -7.518 -12.254 1.00 25.00 C ATOM 682 CE2 PHE B 24 5.187 -6.981 -9.905 1.00 25.00 C ATOM 683 CZ PHE B 24 4.625 -7.736 -10.962 1.00 25.00 C ATOM 0 H PHE B 24 9.060 -7.341 -12.169 1.00 25.00 H new ATOM 0 HA PHE B 24 9.857 -4.525 -11.883 1.00 25.00 H new ATOM 0 HB2 PHE B 24 7.662 -3.926 -10.997 1.00 25.00 H new ATOM 0 HB3 PHE B 24 7.604 -4.303 -12.707 1.00 25.00 H new ATOM 0 HD1 PHE B 24 6.402 -6.379 -13.548 1.00 25.00 H new ATOM 0 HD2 PHE B 24 6.562 -5.423 -9.337 1.00 25.00 H new ATOM 0 HE1 PHE B 24 4.678 -8.105 -13.065 1.00 25.00 H new ATOM 0 HE2 PHE B 24 4.860 -7.157 -8.891 1.00 25.00 H new ATOM 0 HZ PHE B 24 3.854 -8.467 -10.767 1.00 25.00 H new