USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 330 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 NoAdj-H: A 16 HIS HD1 : A 16 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -103:sc= 0.0369 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0695 K(o=-0.07,f=-2.9!) USER MOD Single : A 10 HIS : no HD1:sc= -4.18! C(o=-4.2!,f=-5!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -3.04! C(o=-3!,f=-4.1!) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 130:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.929 4.698 23.861 1.00 0.00 N ATOM 2 CA GLY A 1 -2.978 3.250 23.954 1.00 0.00 C ATOM 3 C GLY A 1 -1.600 2.621 23.919 1.00 0.00 C ATOM 4 O GLY A 1 -0.678 3.163 23.308 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.086 5.112 24.802 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.997 4.992 23.505 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.669 5.029 23.209 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.481 2.965 24.878 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.575 2.856 23.132 1.00 0.00 H new ATOM 8 N SER A 2 -1.457 1.475 24.576 1.00 0.00 N ATOM 9 CA SER A 2 -0.179 0.773 24.622 1.00 0.00 C ATOM 10 C SER A 2 -0.093 -0.271 23.514 1.00 0.00 C ATOM 11 O SER A 2 -0.777 -1.293 23.553 1.00 0.00 O ATOM 12 CB SER A 2 0.010 0.105 25.985 1.00 0.00 C ATOM 13 OG SER A 2 0.188 1.071 27.006 1.00 0.00 O ATOM 0 H SER A 2 -2.211 1.012 25.084 1.00 0.00 H new ATOM 0 HA SER A 2 0.615 1.504 24.470 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.857 -0.514 26.213 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.875 -0.557 25.952 1.00 0.00 H new ATOM 0 HG SER A 2 0.305 0.619 27.867 1.00 0.00 H new ATOM 19 N SER A 3 0.754 -0.007 22.524 1.00 0.00 N ATOM 20 CA SER A 3 0.929 -0.921 21.402 1.00 0.00 C ATOM 21 C SER A 3 2.403 -1.056 21.036 1.00 0.00 C ATOM 22 O SER A 3 3.172 -0.102 21.147 1.00 0.00 O ATOM 23 CB SER A 3 0.134 -0.432 20.190 1.00 0.00 C ATOM 24 OG SER A 3 0.522 0.880 19.819 1.00 0.00 O ATOM 0 H SER A 3 1.330 0.833 22.477 1.00 0.00 H new ATOM 0 HA SER A 3 0.556 -1.900 21.702 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.289 -1.111 19.352 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.931 -0.448 20.420 1.00 0.00 H new ATOM 0 HG SER A 3 0.000 1.168 19.041 1.00 0.00 H new ATOM 30 N GLY A 4 2.791 -2.250 20.597 1.00 0.00 N ATOM 31 CA GLY A 4 4.172 -2.489 20.221 1.00 0.00 C ATOM 32 C GLY A 4 4.305 -3.001 18.800 1.00 0.00 C ATOM 33 O GLY A 4 4.459 -4.202 18.577 1.00 0.00 O ATOM 0 H GLY A 4 2.174 -3.055 20.495 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.739 -1.564 20.325 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.612 -3.212 20.907 1.00 0.00 H new ATOM 37 N SER A 5 4.246 -2.088 17.837 1.00 0.00 N ATOM 38 CA SER A 5 4.356 -2.452 16.430 1.00 0.00 C ATOM 39 C SER A 5 5.419 -1.611 15.731 1.00 0.00 C ATOM 40 O SER A 5 5.643 -0.453 16.086 1.00 0.00 O ATOM 41 CB SER A 5 3.007 -2.275 15.728 1.00 0.00 C ATOM 42 OG SER A 5 2.679 -0.904 15.594 1.00 0.00 O ATOM 0 H SER A 5 4.122 -1.090 18.006 1.00 0.00 H new ATOM 0 HA SER A 5 4.653 -3.499 16.375 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.042 -2.742 14.744 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.228 -2.785 16.295 1.00 0.00 H new ATOM 0 HG SER A 5 1.814 -0.817 15.141 1.00 0.00 H new ATOM 48 N SER A 6 6.073 -2.201 14.735 1.00 0.00 N ATOM 49 CA SER A 6 7.116 -1.508 13.988 1.00 0.00 C ATOM 50 C SER A 6 7.299 -2.129 12.606 1.00 0.00 C ATOM 51 O SER A 6 7.176 -3.342 12.438 1.00 0.00 O ATOM 52 CB SER A 6 8.438 -1.551 14.758 1.00 0.00 C ATOM 53 OG SER A 6 8.768 -2.877 15.130 1.00 0.00 O ATOM 0 H SER A 6 5.899 -3.158 14.427 1.00 0.00 H new ATOM 0 HA SER A 6 6.810 -0.469 13.863 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.235 -1.134 14.142 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.364 -0.928 15.649 1.00 0.00 H new ATOM 0 HG SER A 6 9.617 -2.878 15.619 1.00 0.00 H new ATOM 59 N GLY A 7 7.592 -1.287 11.621 1.00 0.00 N ATOM 60 CA GLY A 7 7.787 -1.769 10.266 1.00 0.00 C ATOM 61 C GLY A 7 6.480 -1.933 9.515 1.00 0.00 C ATOM 62 O GLY A 7 5.852 -2.990 9.571 1.00 0.00 O ATOM 0 H GLY A 7 7.698 -0.279 11.737 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.428 -1.073 9.725 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.308 -2.726 10.296 1.00 0.00 H new ATOM 66 N ASN A 8 6.068 -0.883 8.811 1.00 0.00 N ATOM 67 CA ASN A 8 4.826 -0.914 8.048 1.00 0.00 C ATOM 68 C ASN A 8 5.109 -0.928 6.549 1.00 0.00 C ATOM 69 O ASN A 8 5.035 0.096 5.869 1.00 0.00 O ATOM 70 CB ASN A 8 3.954 0.292 8.403 1.00 0.00 C ATOM 71 CG ASN A 8 3.377 0.197 9.803 1.00 0.00 C ATOM 72 OD1 ASN A 8 4.044 -0.264 10.730 1.00 0.00 O ATOM 73 ND2 ASN A 8 2.134 0.633 9.961 1.00 0.00 N ATOM 0 H ASN A 8 6.576 -0.001 8.753 1.00 0.00 H new ATOM 0 HA ASN A 8 4.292 -1.828 8.308 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.547 1.203 8.318 1.00 0.00 H new ATOM 0 HB3 ASN A 8 3.140 0.373 7.682 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.693 0.594 10.880 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.620 1.007 9.164 1.00 0.00 H new ATOM 80 N PRO A 9 5.441 -2.114 6.020 1.00 0.00 N ATOM 81 CA PRO A 9 5.740 -2.291 4.596 1.00 0.00 C ATOM 82 C PRO A 9 4.502 -2.136 3.719 1.00 0.00 C ATOM 83 O PRO A 9 4.573 -2.276 2.498 1.00 0.00 O ATOM 84 CB PRO A 9 6.273 -3.724 4.521 1.00 0.00 C ATOM 85 CG PRO A 9 5.667 -4.416 5.692 1.00 0.00 C ATOM 86 CD PRO A 9 5.548 -3.376 6.771 1.00 0.00 C ATOM 0 HA PRO A 9 6.442 -1.541 4.231 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.986 -4.204 3.586 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.362 -3.744 4.569 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.691 -4.829 5.439 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.290 -5.248 6.019 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.672 -3.546 7.398 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.417 -3.379 7.429 1.00 0.00 H new ATOM 94 N HIS A 10 3.369 -1.846 4.350 1.00 0.00 N ATOM 95 CA HIS A 10 2.114 -1.670 3.627 1.00 0.00 C ATOM 96 C HIS A 10 1.927 -2.773 2.588 1.00 0.00 C ATOM 97 O HIS A 10 1.496 -2.514 1.464 1.00 0.00 O ATOM 98 CB HIS A 10 2.080 -0.302 2.946 1.00 0.00 C ATOM 99 CG HIS A 10 3.122 -0.135 1.884 1.00 0.00 C ATOM 100 ND1 HIS A 10 4.378 0.375 2.134 1.00 0.00 N ATOM 101 CD2 HIS A 10 3.090 -0.417 0.560 1.00 0.00 C ATOM 102 CE1 HIS A 10 5.072 0.402 1.011 1.00 0.00 C ATOM 103 NE2 HIS A 10 4.313 -0.074 0.040 1.00 0.00 N ATOM 0 H HIS A 10 3.294 -1.728 5.360 1.00 0.00 H new ATOM 0 HA HIS A 10 1.297 -1.729 4.347 1.00 0.00 H new ATOM 0 HB2 HIS A 10 1.095 -0.150 2.504 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.214 0.473 3.700 1.00 0.00 H new ATOM 0 HD2 HIS A 10 2.257 -0.834 0.014 1.00 0.00 H new ATOM 0 HE1 HIS A 10 6.088 0.753 0.904 1.00 0.00 H new ATOM 0 HE2 HIS A 10 4.591 -0.171 -0.937 1.00 0.00 H new ATOM 111 N LEU A 11 2.255 -4.002 2.972 1.00 0.00 N ATOM 112 CA LEU A 11 2.125 -5.143 2.074 1.00 0.00 C ATOM 113 C LEU A 11 0.685 -5.297 1.595 1.00 0.00 C ATOM 114 O LEU A 11 0.433 -5.811 0.504 1.00 0.00 O ATOM 115 CB LEU A 11 2.581 -6.424 2.776 1.00 0.00 C ATOM 116 CG LEU A 11 1.637 -6.975 3.845 1.00 0.00 C ATOM 117 CD1 LEU A 11 1.762 -8.488 3.939 1.00 0.00 C ATOM 118 CD2 LEU A 11 1.924 -6.330 5.194 1.00 0.00 C ATOM 0 H LEU A 11 2.613 -4.233 3.899 1.00 0.00 H new ATOM 0 HA LEU A 11 2.760 -4.966 1.206 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.732 -7.195 2.020 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.550 -6.236 3.237 1.00 0.00 H new ATOM 0 HG LEU A 11 0.614 -6.732 3.559 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.083 -8.862 4.705 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.507 -8.935 2.978 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.786 -8.753 4.202 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.243 -6.734 5.943 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.952 -6.542 5.487 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.783 -5.252 5.119 1.00 0.00 H new ATOM 130 N LEU A 12 -0.257 -4.848 2.416 1.00 0.00 N ATOM 131 CA LEU A 12 -1.674 -4.933 2.076 1.00 0.00 C ATOM 132 C LEU A 12 -2.233 -3.559 1.726 1.00 0.00 C ATOM 133 O LEU A 12 -2.757 -3.350 0.632 1.00 0.00 O ATOM 134 CB LEU A 12 -2.462 -5.537 3.239 1.00 0.00 C ATOM 135 CG LEU A 12 -3.979 -5.345 3.192 1.00 0.00 C ATOM 136 CD1 LEU A 12 -4.568 -6.047 1.979 1.00 0.00 C ATOM 137 CD2 LEU A 12 -4.620 -5.861 4.472 1.00 0.00 C ATOM 0 H LEU A 12 -0.066 -4.421 3.322 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.775 -5.578 1.203 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.252 -6.606 3.278 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.089 -5.105 4.168 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.190 -4.279 3.107 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.648 -5.900 1.962 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.131 -5.632 1.071 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.348 -7.113 2.033 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.699 -5.717 4.422 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.401 -6.923 4.586 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.220 -5.314 5.326 1.00 0.00 H new ATOM 149 N VAL A 13 -2.118 -2.623 2.662 1.00 0.00 N ATOM 150 CA VAL A 13 -2.609 -1.266 2.452 1.00 0.00 C ATOM 151 C VAL A 13 -2.450 -0.843 0.995 1.00 0.00 C ATOM 152 O VAL A 13 -1.364 -0.943 0.424 1.00 0.00 O ATOM 153 CB VAL A 13 -1.872 -0.256 3.351 1.00 0.00 C ATOM 154 CG1 VAL A 13 -2.361 1.158 3.080 1.00 0.00 C ATOM 155 CG2 VAL A 13 -2.051 -0.619 4.817 1.00 0.00 C ATOM 0 H VAL A 13 -1.689 -2.779 3.574 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.667 -1.269 2.714 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.808 -0.297 3.117 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.828 1.857 3.725 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.176 1.413 2.037 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.430 1.219 3.284 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.524 0.105 5.438 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.112 -0.608 5.068 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.646 -1.615 4.997 1.00 0.00 H new ATOM 165 N LYS A 14 -3.540 -0.372 0.400 1.00 0.00 N ATOM 166 CA LYS A 14 -3.524 0.069 -0.990 1.00 0.00 C ATOM 167 C LYS A 14 -2.590 1.262 -1.172 1.00 0.00 C ATOM 168 O LYS A 14 -2.710 2.268 -0.474 1.00 0.00 O ATOM 169 CB LYS A 14 -4.937 0.439 -1.446 1.00 0.00 C ATOM 170 CG LYS A 14 -5.907 -0.730 -1.433 1.00 0.00 C ATOM 171 CD LYS A 14 -7.333 -0.268 -1.189 1.00 0.00 C ATOM 172 CE LYS A 14 -8.048 0.046 -2.494 1.00 0.00 C ATOM 173 NZ LYS A 14 -9.514 0.217 -2.296 1.00 0.00 N ATOM 0 H LYS A 14 -4.447 -0.286 0.859 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.156 -0.755 -1.602 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.323 1.228 -0.800 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.888 0.849 -2.455 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.853 -1.260 -2.384 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.615 -1.438 -0.657 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.880 -1.042 -0.650 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.326 0.618 -0.554 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.631 0.956 -2.927 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.869 -0.758 -3.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.965 0.430 -3.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.916 -0.660 -1.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.686 1.000 -1.634 1.00 0.00 H new ATOM 187 N TYR A 15 -1.662 1.142 -2.114 1.00 0.00 N ATOM 188 CA TYR A 15 -0.707 2.210 -2.387 1.00 0.00 C ATOM 189 C TYR A 15 -0.987 2.857 -3.739 1.00 0.00 C ATOM 190 O TYR A 15 -1.774 2.345 -4.535 1.00 0.00 O ATOM 191 CB TYR A 15 0.723 1.665 -2.355 1.00 0.00 C ATOM 192 CG TYR A 15 1.061 0.784 -3.536 1.00 0.00 C ATOM 193 CD1 TYR A 15 1.573 1.326 -4.707 1.00 0.00 C ATOM 194 CD2 TYR A 15 0.868 -0.590 -3.480 1.00 0.00 C ATOM 195 CE1 TYR A 15 1.885 0.525 -5.789 1.00 0.00 C ATOM 196 CE2 TYR A 15 1.178 -1.399 -4.556 1.00 0.00 C ATOM 197 CZ TYR A 15 1.685 -0.837 -5.708 1.00 0.00 C ATOM 198 OH TYR A 15 1.994 -1.640 -6.783 1.00 0.00 O ATOM 0 H TYR A 15 -1.550 0.316 -2.702 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.816 2.968 -1.612 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.421 2.501 -2.325 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.866 1.097 -1.436 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.730 2.392 -4.774 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.469 -1.034 -2.580 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.283 0.963 -6.692 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.024 -2.466 -4.495 1.00 0.00 H new ATOM 0 HH TYR A 15 1.795 -2.574 -6.562 1.00 0.00 H new ATOM 208 N HIS A 16 -0.334 3.987 -3.993 1.00 0.00 N ATOM 209 CA HIS A 16 -0.510 4.705 -5.251 1.00 0.00 C ATOM 210 C HIS A 16 0.672 4.462 -6.186 1.00 0.00 C ATOM 211 O HIS A 16 1.808 4.814 -5.871 1.00 0.00 O ATOM 212 CB HIS A 16 -0.667 6.204 -4.988 1.00 0.00 C ATOM 213 CG HIS A 16 -2.046 6.593 -4.552 1.00 0.00 C ATOM 214 ND1 HIS A 16 -3.145 6.527 -5.382 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.501 7.054 -3.363 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.216 6.932 -4.723 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.852 7.257 -3.496 1.00 0.00 N ATOM 0 H HIS A 16 0.321 4.425 -3.345 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.414 4.330 -5.732 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.047 6.507 -4.222 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.413 6.752 -5.895 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.911 7.229 -2.476 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.219 6.988 -5.120 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.474 7.603 -2.765 1.00 0.00 H new ATOM 225 N SER A 17 0.394 3.857 -7.336 1.00 0.00 N ATOM 226 CA SER A 17 1.435 3.563 -8.314 1.00 0.00 C ATOM 227 C SER A 17 1.624 4.733 -9.276 1.00 0.00 C ATOM 228 O SER A 17 1.771 4.542 -10.482 1.00 0.00 O ATOM 229 CB SER A 17 1.084 2.296 -9.098 1.00 0.00 C ATOM 230 OG SER A 17 2.244 1.705 -9.658 1.00 0.00 O ATOM 0 H SER A 17 -0.542 3.561 -7.613 1.00 0.00 H new ATOM 0 HA SER A 17 2.369 3.403 -7.776 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.590 1.582 -8.439 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.377 2.539 -9.891 1.00 0.00 H new ATOM 0 HG SER A 17 1.993 0.897 -10.152 1.00 0.00 H new ATOM 236 N GLY A 18 1.620 5.945 -8.730 1.00 0.00 N ATOM 237 CA GLY A 18 1.791 7.129 -9.551 1.00 0.00 C ATOM 238 C GLY A 18 2.283 8.321 -8.754 1.00 0.00 C ATOM 239 O GLY A 18 2.620 8.194 -7.578 1.00 0.00 O ATOM 0 H GLY A 18 1.501 6.128 -7.734 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.499 6.913 -10.351 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.842 7.379 -10.025 1.00 0.00 H new ATOM 243 N PHE A 19 2.324 9.483 -9.397 1.00 0.00 N ATOM 244 CA PHE A 19 2.780 10.704 -8.742 1.00 0.00 C ATOM 245 C PHE A 19 1.657 11.733 -8.666 1.00 0.00 C ATOM 246 O PHE A 19 0.571 11.524 -9.206 1.00 0.00 O ATOM 247 CB PHE A 19 3.978 11.293 -9.490 1.00 0.00 C ATOM 248 CG PHE A 19 5.010 10.269 -9.868 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.772 9.641 -8.895 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.219 9.935 -11.196 1.00 0.00 C ATOM 251 CE1 PHE A 19 6.723 8.700 -9.242 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.168 8.993 -11.549 1.00 0.00 C ATOM 253 CZ PHE A 19 6.921 8.375 -10.569 1.00 0.00 C ATOM 0 H PHE A 19 2.047 9.605 -10.371 1.00 0.00 H new ATOM 0 HA PHE A 19 3.084 10.450 -7.727 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.624 11.791 -10.393 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.446 12.056 -8.868 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.621 9.890 -7.855 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.633 10.416 -11.965 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.311 8.219 -8.475 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.320 8.741 -12.588 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.663 7.639 -10.841 1.00 0.00 H new ATOM 263 N PHE A 20 1.927 12.846 -7.992 1.00 0.00 N ATOM 264 CA PHE A 20 0.939 13.909 -7.844 1.00 0.00 C ATOM 265 C PHE A 20 1.382 15.169 -8.582 1.00 0.00 C ATOM 266 O PHE A 20 2.287 15.876 -8.139 1.00 0.00 O ATOM 267 CB PHE A 20 0.715 14.224 -6.364 1.00 0.00 C ATOM 268 CG PHE A 20 -0.477 15.101 -6.111 1.00 0.00 C ATOM 269 CD1 PHE A 20 -1.737 14.550 -5.946 1.00 0.00 C ATOM 270 CD2 PHE A 20 -0.338 16.477 -6.039 1.00 0.00 C ATOM 271 CE1 PHE A 20 -2.836 15.355 -5.713 1.00 0.00 C ATOM 272 CE2 PHE A 20 -1.433 17.288 -5.806 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.684 16.725 -5.644 1.00 0.00 C ATOM 0 H PHE A 20 2.821 13.035 -7.540 1.00 0.00 H new ATOM 0 HA PHE A 20 0.002 13.563 -8.280 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.591 13.290 -5.817 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.605 14.711 -5.966 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -1.862 13.479 -6.000 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.638 16.922 -6.166 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.813 14.912 -5.585 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.311 18.360 -5.751 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.542 17.356 -5.464 1.00 0.00 H new ATOM 283 N VAL A 21 0.736 15.444 -9.712 1.00 0.00 N ATOM 284 CA VAL A 21 1.061 16.618 -10.512 1.00 0.00 C ATOM 285 C VAL A 21 -0.201 17.363 -10.932 1.00 0.00 C ATOM 286 O VAL A 21 -1.224 16.750 -11.237 1.00 0.00 O ATOM 287 CB VAL A 21 1.862 16.235 -11.770 1.00 0.00 C ATOM 288 CG1 VAL A 21 2.165 17.470 -12.607 1.00 0.00 C ATOM 289 CG2 VAL A 21 3.145 15.514 -11.386 1.00 0.00 C ATOM 0 H VAL A 21 -0.015 14.869 -10.093 1.00 0.00 H new ATOM 0 HA VAL A 21 1.672 17.269 -9.886 1.00 0.00 H new ATOM 0 HB VAL A 21 1.257 15.557 -12.372 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.732 17.180 -13.492 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.231 17.941 -12.913 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.750 18.175 -12.017 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.698 15.251 -12.288 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.756 16.166 -10.762 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.901 14.607 -10.832 1.00 0.00 H new ATOM 299 N ASP A 22 -0.120 18.689 -10.949 1.00 0.00 N ATOM 300 CA ASP A 22 -1.256 19.518 -11.335 1.00 0.00 C ATOM 301 C ASP A 22 -2.427 19.317 -10.377 1.00 0.00 C ATOM 302 O ASP A 22 -3.567 19.139 -10.803 1.00 0.00 O ATOM 303 CB ASP A 22 -1.690 19.195 -12.765 1.00 0.00 C ATOM 304 CG ASP A 22 -2.311 20.388 -13.466 1.00 0.00 C ATOM 305 OD1 ASP A 22 -3.086 21.120 -12.816 1.00 0.00 O ATOM 306 OD2 ASP A 22 -2.022 20.588 -14.663 1.00 0.00 O ATOM 0 H ASP A 22 0.719 19.212 -10.700 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.944 20.561 -11.286 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.826 18.852 -13.335 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.407 18.374 -12.747 1.00 0.00 H new ATOM 311 N GLY A 23 -2.137 19.344 -9.080 1.00 0.00 N ATOM 312 CA GLY A 23 -3.175 19.161 -8.083 1.00 0.00 C ATOM 313 C GLY A 23 -3.957 17.880 -8.290 1.00 0.00 C ATOM 314 O GLY A 23 -5.166 17.838 -8.058 1.00 0.00 O ATOM 0 H GLY A 23 -1.201 19.489 -8.702 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.724 19.152 -7.091 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.858 20.010 -8.114 1.00 0.00 H new ATOM 318 N LYS A 24 -3.270 16.832 -8.728 1.00 0.00 N ATOM 319 CA LYS A 24 -3.907 15.543 -8.967 1.00 0.00 C ATOM 320 C LYS A 24 -2.863 14.441 -9.125 1.00 0.00 C ATOM 321 O LYS A 24 -1.672 14.716 -9.262 1.00 0.00 O ATOM 322 CB LYS A 24 -4.787 15.610 -10.217 1.00 0.00 C ATOM 323 CG LYS A 24 -6.197 16.103 -9.942 1.00 0.00 C ATOM 324 CD LYS A 24 -7.182 15.578 -10.973 1.00 0.00 C ATOM 325 CE LYS A 24 -8.609 15.985 -10.638 1.00 0.00 C ATOM 326 NZ LYS A 24 -8.929 17.349 -11.146 1.00 0.00 N ATOM 0 H LYS A 24 -2.269 16.850 -8.925 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.530 15.308 -8.104 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.317 16.268 -10.947 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.839 14.619 -10.668 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.507 15.785 -8.946 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.210 17.193 -9.947 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.916 15.959 -11.959 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.114 14.491 -11.022 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.303 15.264 -11.070 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.751 15.957 -9.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.910 17.590 -10.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.283 18.040 -10.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.818 17.369 -12.180 1.00 0.00 H new ATOM 340 N PHE A 25 -3.320 13.194 -9.107 1.00 0.00 N ATOM 341 CA PHE A 25 -2.426 12.050 -9.249 1.00 0.00 C ATOM 342 C PHE A 25 -2.247 11.679 -10.718 1.00 0.00 C ATOM 343 O PHE A 25 -2.832 12.304 -11.603 1.00 0.00 O ATOM 344 CB PHE A 25 -2.971 10.850 -8.471 1.00 0.00 C ATOM 345 CG PHE A 25 -2.751 10.946 -6.988 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.502 10.698 -6.442 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.793 11.287 -6.141 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.296 10.785 -5.078 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.593 11.377 -4.776 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.343 11.126 -4.244 1.00 0.00 C ATOM 0 H PHE A 25 -4.304 12.949 -8.996 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.454 12.327 -8.841 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.039 10.756 -8.666 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.497 9.941 -8.842 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.679 10.434 -7.090 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.772 11.485 -6.552 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.318 10.587 -4.665 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.413 11.643 -4.126 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.185 11.196 -3.178 1.00 0.00 H new ATOM 360 N LEU A 26 -1.433 10.660 -10.970 1.00 0.00 N ATOM 361 CA LEU A 26 -1.174 10.205 -12.331 1.00 0.00 C ATOM 362 C LEU A 26 -1.619 8.757 -12.515 1.00 0.00 C ATOM 363 O LEU A 26 -1.927 8.327 -13.627 1.00 0.00 O ATOM 364 CB LEU A 26 0.313 10.339 -12.662 1.00 0.00 C ATOM 365 CG LEU A 26 0.802 11.751 -12.989 1.00 0.00 C ATOM 366 CD1 LEU A 26 0.900 12.589 -11.724 1.00 0.00 C ATOM 367 CD2 LEU A 26 2.146 11.698 -13.701 1.00 0.00 C ATOM 0 H LEU A 26 -0.941 10.133 -10.249 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.749 10.832 -13.012 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.889 9.963 -11.816 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.536 9.693 -13.511 1.00 0.00 H new ATOM 0 HG LEU A 26 0.078 12.220 -13.655 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.249 13.590 -11.977 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.081 12.655 -11.254 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.602 12.123 -11.033 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.479 12.711 -13.926 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.879 11.210 -13.059 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.044 11.135 -14.629 1.00 0.00 H new ATOM 379 N CYS A 27 -1.651 8.009 -11.417 1.00 0.00 N ATOM 380 CA CYS A 27 -2.058 6.611 -11.455 1.00 0.00 C ATOM 381 C CYS A 27 -3.579 6.486 -11.432 1.00 0.00 C ATOM 382 O CYS A 27 -4.158 5.679 -12.158 1.00 0.00 O ATOM 383 CB CYS A 27 -1.455 5.849 -10.272 1.00 0.00 C ATOM 384 SG CYS A 27 -1.544 6.744 -8.688 1.00 0.00 S ATOM 0 H CYS A 27 -1.399 8.349 -10.489 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.689 6.177 -12.384 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.971 4.895 -10.167 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.411 5.625 -10.492 1.00 0.00 H new ATOM 389 N CYS A 28 -4.220 7.292 -10.592 1.00 0.00 N ATOM 390 CA CYS A 28 -5.673 7.274 -10.472 1.00 0.00 C ATOM 391 C CYS A 28 -6.271 8.609 -10.907 1.00 0.00 C ATOM 392 O CYS A 28 -7.407 8.665 -11.379 1.00 0.00 O ATOM 393 CB CYS A 28 -6.083 6.964 -9.031 1.00 0.00 C ATOM 394 SG CYS A 28 -5.098 7.837 -7.773 1.00 0.00 S ATOM 0 H CYS A 28 -3.755 7.966 -9.984 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.057 6.493 -11.128 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.133 7.224 -8.900 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.997 5.890 -8.863 1.00 0.00 H new ATOM 399 N GLN A 29 -5.499 9.678 -10.745 1.00 0.00 N ATOM 400 CA GLN A 29 -5.954 11.011 -11.120 1.00 0.00 C ATOM 401 C GLN A 29 -7.159 11.432 -10.285 1.00 0.00 C ATOM 402 O GLN A 29 -8.145 11.942 -10.815 1.00 0.00 O ATOM 403 CB GLN A 29 -6.310 11.052 -12.607 1.00 0.00 C ATOM 404 CG GLN A 29 -5.162 10.648 -13.519 1.00 0.00 C ATOM 405 CD GLN A 29 -4.303 11.826 -13.933 1.00 0.00 C ATOM 406 OE1 GLN A 29 -4.638 12.979 -13.662 1.00 0.00 O ATOM 407 NE2 GLN A 29 -3.187 11.541 -14.594 1.00 0.00 N ATOM 0 H GLN A 29 -4.556 9.647 -10.357 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.141 11.711 -10.928 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.157 10.390 -12.788 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.632 12.060 -12.867 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.541 9.911 -13.010 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.563 10.165 -14.410 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -2.948 10.570 -14.797 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -2.568 12.293 -14.898 1.00 0.00 H new ATOM 416 N GLN A 30 -7.072 11.212 -8.977 1.00 0.00 N ATOM 417 CA GLN A 30 -8.155 11.568 -8.069 1.00 0.00 C ATOM 418 C GLN A 30 -8.208 13.076 -7.846 1.00 0.00 C ATOM 419 O GLN A 30 -7.380 13.819 -8.373 1.00 0.00 O ATOM 420 CB GLN A 30 -7.984 10.848 -6.730 1.00 0.00 C ATOM 421 CG GLN A 30 -7.997 9.332 -6.848 1.00 0.00 C ATOM 422 CD GLN A 30 -9.396 8.754 -6.780 1.00 0.00 C ATOM 423 OE1 GLN A 30 -10.356 9.362 -7.255 1.00 0.00 O ATOM 424 NE2 GLN A 30 -9.521 7.571 -6.190 1.00 0.00 N ATOM 0 H GLN A 30 -6.263 10.789 -8.523 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.094 11.255 -8.525 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.044 11.161 -6.276 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -8.782 11.158 -6.056 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.533 9.041 -7.790 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.392 8.904 -6.049 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.699 7.101 -5.810 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -10.439 7.132 -6.117 1.00 0.00 H new ATOM 433 N SER A 31 -9.185 13.519 -7.064 1.00 0.00 N ATOM 434 CA SER A 31 -9.347 14.940 -6.775 1.00 0.00 C ATOM 435 C SER A 31 -8.585 15.328 -5.513 1.00 0.00 C ATOM 436 O SER A 31 -7.762 16.245 -5.528 1.00 0.00 O ATOM 437 CB SER A 31 -10.830 15.283 -6.615 1.00 0.00 C ATOM 438 OG SER A 31 -11.026 16.685 -6.558 1.00 0.00 O ATOM 0 H SER A 31 -9.877 12.916 -6.619 1.00 0.00 H new ATOM 0 HA SER A 31 -8.938 15.505 -7.613 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.395 14.867 -7.450 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.217 14.821 -5.707 1.00 0.00 H new ATOM 0 HG SER A 31 -11.982 16.878 -6.457 1.00 0.00 H new ATOM 444 N CYS A 32 -8.861 14.624 -4.421 1.00 0.00 N ATOM 445 CA CYS A 32 -8.204 14.893 -3.149 1.00 0.00 C ATOM 446 C CYS A 32 -6.769 14.373 -3.158 1.00 0.00 C ATOM 447 O CYS A 32 -6.390 13.576 -4.016 1.00 0.00 O ATOM 448 CB CYS A 32 -8.983 14.249 -2.000 1.00 0.00 C ATOM 449 SG CYS A 32 -10.739 14.730 -1.933 1.00 0.00 S ATOM 0 H CYS A 32 -9.537 13.861 -4.392 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.181 15.973 -3.003 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.917 13.165 -2.093 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.507 14.518 -1.057 1.00 0.00 H new ATOM 0 HG CYS A 32 -11.314 14.134 -0.931 1.00 0.00 H new ATOM 454 N LYS A 33 -5.973 14.829 -2.196 1.00 0.00 N ATOM 455 CA LYS A 33 -4.581 14.410 -2.090 1.00 0.00 C ATOM 456 C LYS A 33 -4.444 13.204 -1.167 1.00 0.00 C ATOM 457 O LYS A 33 -3.773 12.229 -1.500 1.00 0.00 O ATOM 458 CB LYS A 33 -3.718 15.563 -1.573 1.00 0.00 C ATOM 459 CG LYS A 33 -3.206 16.481 -2.670 1.00 0.00 C ATOM 460 CD LYS A 33 -2.335 17.592 -2.107 1.00 0.00 C ATOM 461 CE LYS A 33 -0.894 17.138 -1.937 1.00 0.00 C ATOM 462 NZ LYS A 33 -0.122 18.061 -1.060 1.00 0.00 N ATOM 0 H LYS A 33 -6.269 15.490 -1.478 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.237 14.124 -3.084 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.299 16.150 -0.862 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.868 15.153 -1.028 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.634 15.900 -3.394 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.050 16.915 -3.206 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.370 18.455 -2.772 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.732 17.915 -1.144 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.877 16.134 -1.512 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.414 17.079 -2.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.855 17.717 -0.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.116 19.013 -1.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.565 18.098 -0.120 1.00 0.00 H new ATOM 476 N ALA A 34 -5.086 13.278 -0.006 1.00 0.00 N ATOM 477 CA ALA A 34 -5.039 12.191 0.964 1.00 0.00 C ATOM 478 C ALA A 34 -6.055 11.106 0.623 1.00 0.00 C ATOM 479 O ALA A 34 -6.707 10.553 1.508 1.00 0.00 O ATOM 480 CB ALA A 34 -5.284 12.725 2.368 1.00 0.00 C ATOM 0 H ALA A 34 -5.645 14.080 0.286 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.045 11.746 0.925 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.246 11.902 3.082 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.517 13.458 2.618 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.265 13.198 2.411 1.00 0.00 H new ATOM 486 N ALA A 35 -6.185 10.808 -0.666 1.00 0.00 N ATOM 487 CA ALA A 35 -7.121 9.789 -1.123 1.00 0.00 C ATOM 488 C ALA A 35 -6.580 8.388 -0.856 1.00 0.00 C ATOM 489 O ALA A 35 -5.373 8.173 -0.749 1.00 0.00 O ATOM 490 CB ALA A 35 -7.415 9.970 -2.604 1.00 0.00 C ATOM 0 H ALA A 35 -5.654 11.258 -1.412 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.049 9.905 -0.563 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.116 9.202 -2.932 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.852 10.955 -2.771 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.489 9.883 -3.172 1.00 0.00 H new ATOM 496 N PRO A 36 -7.494 7.412 -0.746 1.00 0.00 N ATOM 497 CA PRO A 36 -7.132 6.014 -0.490 1.00 0.00 C ATOM 498 C PRO A 36 -6.440 5.367 -1.685 1.00 0.00 C ATOM 499 O PRO A 36 -6.906 5.476 -2.818 1.00 0.00 O ATOM 500 CB PRO A 36 -8.481 5.342 -0.223 1.00 0.00 C ATOM 501 CG PRO A 36 -9.475 6.189 -0.939 1.00 0.00 C ATOM 502 CD PRO A 36 -8.950 7.597 -0.863 1.00 0.00 C ATOM 0 HA PRO A 36 -6.424 5.920 0.333 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.493 4.317 -0.595 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.696 5.296 0.845 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.586 5.869 -1.975 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.458 6.114 -0.475 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.212 8.172 -1.751 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.357 8.132 -0.005 1.00 0.00 H new ATOM 510 N GLY A 37 -5.325 4.691 -1.423 1.00 0.00 N ATOM 511 CA GLY A 37 -4.588 4.035 -2.487 1.00 0.00 C ATOM 512 C GLY A 37 -5.498 3.482 -3.567 1.00 0.00 C ATOM 513 O GLY A 37 -6.494 2.821 -3.271 1.00 0.00 O ATOM 0 H GLY A 37 -4.919 4.586 -0.493 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.890 4.744 -2.932 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.994 3.224 -2.067 1.00 0.00 H new ATOM 517 N CYS A 38 -5.156 3.753 -4.822 1.00 0.00 N ATOM 518 CA CYS A 38 -5.949 3.280 -5.951 1.00 0.00 C ATOM 519 C CYS A 38 -5.585 1.840 -6.306 1.00 0.00 C ATOM 520 O CYS A 38 -6.440 1.054 -6.715 1.00 0.00 O ATOM 521 CB CYS A 38 -5.738 4.185 -7.164 1.00 0.00 C ATOM 522 SG CYS A 38 -4.031 4.192 -7.800 1.00 0.00 S ATOM 0 H CYS A 38 -4.334 4.298 -5.083 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.000 3.310 -5.663 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.410 3.868 -7.961 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.019 5.204 -6.897 1.00 0.00 H new ATOM 527 N THR A 39 -4.309 1.502 -6.147 1.00 0.00 N ATOM 528 CA THR A 39 -3.831 0.159 -6.451 1.00 0.00 C ATOM 529 C THR A 39 -4.370 -0.856 -5.451 1.00 0.00 C ATOM 530 O THR A 39 -4.102 -0.764 -4.252 1.00 0.00 O ATOM 531 CB THR A 39 -2.292 0.098 -6.451 1.00 0.00 C ATOM 532 OG1 THR A 39 -1.763 1.054 -7.376 1.00 0.00 O ATOM 533 CG2 THR A 39 -1.807 -1.296 -6.819 1.00 0.00 C ATOM 0 H THR A 39 -3.588 2.140 -5.809 1.00 0.00 H new ATOM 0 HA THR A 39 -4.197 -0.089 -7.447 1.00 0.00 H new ATOM 0 HB THR A 39 -1.940 0.334 -5.447 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.073 1.590 -6.933 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.717 -1.316 -6.813 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.187 -2.016 -6.095 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.169 -1.556 -7.814 1.00 0.00 H new ATOM 541 N LEU A 40 -5.130 -1.825 -5.949 1.00 0.00 N ATOM 542 CA LEU A 40 -5.706 -2.860 -5.097 1.00 0.00 C ATOM 543 C LEU A 40 -5.432 -4.248 -5.666 1.00 0.00 C ATOM 544 O LEU A 40 -5.773 -5.260 -5.052 1.00 0.00 O ATOM 545 CB LEU A 40 -7.214 -2.645 -4.949 1.00 0.00 C ATOM 546 CG LEU A 40 -8.095 -3.328 -5.996 1.00 0.00 C ATOM 547 CD1 LEU A 40 -9.544 -3.360 -5.535 1.00 0.00 C ATOM 548 CD2 LEU A 40 -7.975 -2.622 -7.338 1.00 0.00 C ATOM 0 H LEU A 40 -5.362 -1.916 -6.938 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.237 -2.791 -4.115 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -7.516 -2.998 -3.963 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -7.413 -1.574 -4.979 1.00 0.00 H new ATOM 0 HG LEU A 40 -7.751 -4.355 -6.118 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -10.156 -3.850 -6.293 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -9.616 -3.912 -4.598 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -9.900 -2.341 -5.384 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.609 -3.122 -8.070 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -8.291 -1.584 -7.233 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.939 -2.653 -7.674 1.00 0.00 H new ATOM 560 N TRP A 41 -4.814 -4.288 -6.841 1.00 0.00 N ATOM 561 CA TRP A 41 -4.493 -5.554 -7.492 1.00 0.00 C ATOM 562 C TRP A 41 -3.199 -6.138 -6.935 1.00 0.00 C ATOM 563 O TRP A 41 -2.386 -6.689 -7.678 1.00 0.00 O ATOM 564 CB TRP A 41 -4.368 -5.356 -9.003 1.00 0.00 C ATOM 565 CG TRP A 41 -5.692 -5.260 -9.700 1.00 0.00 C ATOM 566 CD1 TRP A 41 -6.665 -6.217 -9.747 1.00 0.00 C ATOM 567 CD2 TRP A 41 -6.185 -4.146 -10.452 1.00 0.00 C ATOM 568 NE1 TRP A 41 -7.735 -5.764 -10.482 1.00 0.00 N ATOM 569 CE2 TRP A 41 -7.465 -4.496 -10.925 1.00 0.00 C ATOM 570 CE3 TRP A 41 -5.672 -2.885 -10.769 1.00 0.00 C ATOM 571 CZ2 TRP A 41 -8.235 -3.632 -11.698 1.00 0.00 C ATOM 572 CZ3 TRP A 41 -6.438 -2.028 -11.538 1.00 0.00 C ATOM 573 CH2 TRP A 41 -7.707 -2.404 -11.994 1.00 0.00 C ATOM 0 H TRP A 41 -4.525 -3.460 -7.362 1.00 0.00 H new ATOM 0 HA TRP A 41 -5.303 -6.255 -7.290 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -3.796 -4.449 -9.197 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -3.802 -6.186 -9.426 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -6.603 -7.187 -9.276 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -8.591 -6.287 -10.667 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -4.695 -2.585 -10.420 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -9.214 -3.920 -12.052 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -6.051 -1.052 -11.791 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -8.281 -1.711 -12.591 1.00 0.00 H new ATOM 584 N GLU A 42 -3.014 -6.016 -5.625 1.00 0.00 N ATOM 585 CA GLU A 42 -1.818 -6.532 -4.971 1.00 0.00 C ATOM 586 C GLU A 42 -1.930 -8.036 -4.740 1.00 0.00 C ATOM 587 O GLU A 42 -3.029 -8.571 -4.587 1.00 0.00 O ATOM 588 CB GLU A 42 -1.588 -5.816 -3.638 1.00 0.00 C ATOM 589 CG GLU A 42 -1.638 -4.302 -3.744 1.00 0.00 C ATOM 590 CD GLU A 42 -1.660 -3.621 -2.389 1.00 0.00 C ATOM 591 OE1 GLU A 42 -0.715 -3.835 -1.602 1.00 0.00 O ATOM 592 OE2 GLU A 42 -2.624 -2.875 -2.116 1.00 0.00 O ATOM 0 H GLU A 42 -3.677 -5.564 -4.995 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.968 -6.345 -5.627 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -2.341 -6.147 -2.923 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.618 -6.112 -3.239 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.773 -3.953 -4.308 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.525 -4.010 -4.307 1.00 0.00 H new ATOM 599 N ALA A 43 -0.787 -8.713 -4.715 1.00 0.00 N ATOM 600 CA ALA A 43 -0.756 -10.154 -4.502 1.00 0.00 C ATOM 601 C ALA A 43 0.574 -10.591 -3.898 1.00 0.00 C ATOM 602 O ALA A 43 1.633 -10.385 -4.491 1.00 0.00 O ATOM 603 CB ALA A 43 -1.010 -10.887 -5.811 1.00 0.00 C ATOM 0 H ALA A 43 0.131 -8.286 -4.840 1.00 0.00 H new ATOM 0 HA ALA A 43 -1.547 -10.409 -3.797 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.984 -11.963 -5.637 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -1.988 -10.606 -6.201 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.240 -10.618 -6.534 1.00 0.00 H new ATOM 609 N TYR A 44 0.513 -11.195 -2.717 1.00 0.00 N ATOM 610 CA TYR A 44 1.713 -11.659 -2.032 1.00 0.00 C ATOM 611 C TYR A 44 1.798 -13.183 -2.051 1.00 0.00 C ATOM 612 O TYR A 44 2.203 -13.806 -1.071 1.00 0.00 O ATOM 613 CB TYR A 44 1.728 -11.155 -0.588 1.00 0.00 C ATOM 614 CG TYR A 44 3.073 -11.299 0.089 1.00 0.00 C ATOM 615 CD1 TYR A 44 4.227 -10.799 -0.501 1.00 0.00 C ATOM 616 CD2 TYR A 44 3.189 -11.936 1.318 1.00 0.00 C ATOM 617 CE1 TYR A 44 5.458 -10.928 0.113 1.00 0.00 C ATOM 618 CE2 TYR A 44 4.415 -12.069 1.941 1.00 0.00 C ATOM 619 CZ TYR A 44 5.546 -11.563 1.334 1.00 0.00 C ATOM 620 OH TYR A 44 6.770 -11.695 1.950 1.00 0.00 O ATOM 0 H TYR A 44 -0.356 -11.375 -2.214 1.00 0.00 H new ATOM 0 HA TYR A 44 2.579 -11.259 -2.559 1.00 0.00 H new ATOM 0 HB2 TYR A 44 1.435 -10.105 -0.575 1.00 0.00 H new ATOM 0 HB3 TYR A 44 0.981 -11.702 -0.013 1.00 0.00 H new ATOM 0 HD1 TYR A 44 4.161 -10.301 -1.457 1.00 0.00 H new ATOM 0 HD2 TYR A 44 2.306 -12.334 1.795 1.00 0.00 H new ATOM 0 HE1 TYR A 44 6.345 -10.534 -0.360 1.00 0.00 H new ATOM 0 HE2 TYR A 44 4.488 -12.566 2.897 1.00 0.00 H new ATOM 0 HH TYR A 44 6.658 -12.165 2.803 1.00 0.00 H new ATOM 630 N SER A 45 1.413 -13.775 -3.177 1.00 0.00 N ATOM 631 CA SER A 45 1.442 -15.226 -3.326 1.00 0.00 C ATOM 632 C SER A 45 2.689 -15.670 -4.084 1.00 0.00 C ATOM 633 O SER A 45 3.475 -16.477 -3.590 1.00 0.00 O ATOM 634 CB SER A 45 0.188 -15.710 -4.056 1.00 0.00 C ATOM 635 OG SER A 45 -0.041 -17.088 -3.819 1.00 0.00 O ATOM 0 H SER A 45 1.078 -13.273 -3.999 1.00 0.00 H new ATOM 0 HA SER A 45 1.467 -15.668 -2.330 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.675 -15.133 -3.724 1.00 0.00 H new ATOM 0 HB3 SER A 45 0.296 -15.535 -5.126 1.00 0.00 H new ATOM 0 HG SER A 45 -0.849 -17.372 -4.295 1.00 0.00 H new ATOM 641 N GLY A 46 2.862 -15.135 -5.290 1.00 0.00 N ATOM 642 CA GLY A 46 4.016 -15.487 -6.097 1.00 0.00 C ATOM 643 C GLY A 46 4.406 -14.385 -7.062 1.00 0.00 C ATOM 644 O GLY A 46 3.560 -13.652 -7.577 1.00 0.00 O ATOM 0 H GLY A 46 2.225 -14.466 -5.721 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.859 -15.708 -5.443 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.800 -16.397 -6.657 1.00 0.00 H new ATOM 648 N PRO A 47 5.716 -14.254 -7.318 1.00 0.00 N ATOM 649 CA PRO A 47 6.247 -13.234 -8.228 1.00 0.00 C ATOM 650 C PRO A 47 5.889 -13.514 -9.684 1.00 0.00 C ATOM 651 O PRO A 47 6.234 -12.740 -10.578 1.00 0.00 O ATOM 652 CB PRO A 47 7.761 -13.328 -8.022 1.00 0.00 C ATOM 653 CG PRO A 47 7.993 -14.722 -7.550 1.00 0.00 C ATOM 654 CD PRO A 47 6.780 -15.093 -6.741 1.00 0.00 C ATOM 0 HA PRO A 47 5.835 -12.247 -8.019 1.00 0.00 H new ATOM 0 HB2 PRO A 47 8.300 -13.129 -8.948 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.107 -12.599 -7.289 1.00 0.00 H new ATOM 0 HG2 PRO A 47 8.124 -15.402 -8.392 1.00 0.00 H new ATOM 0 HG3 PRO A 47 8.899 -14.784 -6.946 1.00 0.00 H new ATOM 0 HD2 PRO A 47 6.547 -16.154 -6.829 1.00 0.00 H new ATOM 0 HD3 PRO A 47 6.925 -14.885 -5.681 1.00 0.00 H new ATOM 662 N SER A 48 5.195 -14.624 -9.916 1.00 0.00 N ATOM 663 CA SER A 48 4.794 -15.006 -11.264 1.00 0.00 C ATOM 664 C SER A 48 3.513 -14.288 -11.675 1.00 0.00 C ATOM 665 O SER A 48 2.416 -14.669 -11.266 1.00 0.00 O ATOM 666 CB SER A 48 4.592 -16.521 -11.349 1.00 0.00 C ATOM 667 OG SER A 48 5.834 -17.197 -11.431 1.00 0.00 O ATOM 0 H SER A 48 4.899 -15.274 -9.188 1.00 0.00 H new ATOM 0 HA SER A 48 5.590 -14.713 -11.949 1.00 0.00 H new ATOM 0 HB2 SER A 48 4.043 -16.868 -10.473 1.00 0.00 H new ATOM 0 HB3 SER A 48 3.985 -16.762 -12.222 1.00 0.00 H new ATOM 0 HG SER A 48 5.678 -18.163 -11.483 1.00 0.00 H new ATOM 673 N SER A 49 3.660 -13.244 -12.485 1.00 0.00 N ATOM 674 CA SER A 49 2.516 -12.468 -12.948 1.00 0.00 C ATOM 675 C SER A 49 2.458 -12.443 -14.472 1.00 0.00 C ATOM 676 O SER A 49 3.348 -12.958 -15.147 1.00 0.00 O ATOM 677 CB SER A 49 2.589 -11.039 -12.406 1.00 0.00 C ATOM 678 OG SER A 49 2.634 -11.033 -10.990 1.00 0.00 O ATOM 0 H SER A 49 4.561 -12.916 -12.834 1.00 0.00 H new ATOM 0 HA SER A 49 1.610 -12.945 -12.575 1.00 0.00 H new ATOM 0 HB2 SER A 49 3.473 -10.541 -12.803 1.00 0.00 H new ATOM 0 HB3 SER A 49 1.723 -10.472 -12.748 1.00 0.00 H new ATOM 0 HG SER A 49 2.682 -10.109 -10.668 1.00 0.00 H new ATOM 684 N GLY A 50 1.400 -11.841 -15.008 1.00 0.00 N ATOM 685 CA GLY A 50 1.243 -11.760 -16.449 1.00 0.00 C ATOM 686 C GLY A 50 2.462 -11.172 -17.132 1.00 0.00 C ATOM 687 O GLY A 50 3.353 -10.676 -16.445 1.00 0.00 O ATOM 0 H GLY A 50 0.649 -11.408 -14.470 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.052 -12.757 -16.847 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.370 -11.151 -16.683 1.00 0.00 H new TER 691 GLY A 50 HETATM 692 ZN ZN A 201 -3.289 6.353 -7.421 1.00 0.00 ZN