USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 327 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 7 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 11 ASN :FLIP amide:sc= -0.214 F(o=-0.98,f=-0.21) USER MOD Set 2.1: A 2 SER OG : rot 14:sc= 0.211 USER MOD Set 2.2: A 14 ASN :FLIP amide:sc= -2.62 F(o=-6.8,f=-2.4) USER MOD Set 2.3: A 46 LYS NZ :NH3+ 176:sc= 0.0516 (180deg=-1.11) USER MOD Single : A 1 LYS N :NH3+ 175:sc= 0 (180deg=-0.0419) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -1.25 X(o=-1.3,f=-1.3) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.048 USER MOD Single : A 13 TYR OH : rot 157:sc= -3.95 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0105 USER MOD Single : A 22 SER OG : rot 180:sc= 0.105 USER MOD Single : A 28 SER OG : rot -16:sc= 0.64 USER MOD Single : A 30 SER OG : rot -70:sc= -4.74! USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot -60:sc= 1.19 USER MOD Single : A 38 SER OG : rot 66:sc= 0.385 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.0549 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 0:sc= -0.945 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.875 2.798 -4.130 1.00 0.00 N ATOM 2 CA LYS A 1 -6.537 2.703 -2.686 1.00 0.00 C ATOM 3 C LYS A 1 -5.052 2.943 -2.442 1.00 0.00 C ATOM 4 O LYS A 1 -4.457 3.843 -3.034 1.00 0.00 O ATOM 5 CB LYS A 1 -6.931 1.326 -2.183 1.00 0.00 C ATOM 6 CG LYS A 1 -6.176 0.200 -2.853 1.00 0.00 C ATOM 7 CD LYS A 1 -5.723 -0.821 -1.834 1.00 0.00 C ATOM 8 CE LYS A 1 -4.797 -1.854 -2.447 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.512 -2.761 -3.387 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.874 2.547 -4.270 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.713 3.770 -4.461 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.274 2.144 -4.671 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.085 3.475 -2.146 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.760 1.278 -1.108 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.000 1.182 -2.342 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.813 -0.279 -3.597 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.312 0.600 -3.383 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.212 -0.315 -1.015 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.593 -1.320 -1.407 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.990 -1.348 -2.976 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.337 -2.444 -1.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.841 -3.450 -3.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.266 -3.265 -2.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.929 -2.202 -4.159 1.00 0.00 H new ATOM 25 N SER A 2 -4.461 2.140 -1.557 1.00 0.00 N ATOM 26 CA SER A 2 -3.058 2.265 -1.219 1.00 0.00 C ATOM 27 C SER A 2 -2.191 2.462 -2.460 1.00 0.00 C ATOM 28 O SER A 2 -2.637 2.237 -3.584 1.00 0.00 O ATOM 29 CB SER A 2 -2.588 1.036 -0.439 1.00 0.00 C ATOM 30 OG SER A 2 -2.721 -0.140 -1.216 1.00 0.00 O ATOM 0 H SER A 2 -4.945 1.391 -1.061 1.00 0.00 H new ATOM 0 HA SER A 2 -2.949 3.151 -0.594 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.547 1.165 -0.143 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.170 0.938 0.478 1.00 0.00 H new ATOM 0 HG SER A 2 -2.876 0.103 -2.153 1.00 0.00 H new ATOM 36 N CYS A 3 -0.950 2.889 -2.245 1.00 0.00 N ATOM 37 CA CYS A 3 -0.022 3.121 -3.350 1.00 0.00 C ATOM 38 C CYS A 3 1.299 2.391 -3.125 1.00 0.00 C ATOM 39 O CYS A 3 2.120 2.813 -2.312 1.00 0.00 O ATOM 40 CB CYS A 3 0.232 4.621 -3.518 1.00 0.00 C ATOM 41 SG CYS A 3 1.291 5.047 -4.939 1.00 0.00 S ATOM 0 H CYS A 3 -0.564 3.081 -1.321 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.477 2.728 -4.259 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.726 5.130 -3.628 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.694 5.004 -2.608 1.00 0.00 H new ATOM 46 N CYS A 4 1.502 1.297 -3.855 1.00 0.00 N ATOM 47 CA CYS A 4 2.729 0.514 -3.738 1.00 0.00 C ATOM 48 C CYS A 4 3.606 0.692 -4.975 1.00 0.00 C ATOM 49 O CYS A 4 3.101 0.781 -6.095 1.00 0.00 O ATOM 50 CB CYS A 4 2.405 -0.970 -3.549 1.00 0.00 C ATOM 51 SG CYS A 4 1.927 -1.426 -1.849 1.00 0.00 S ATOM 0 H CYS A 4 0.833 0.933 -4.533 1.00 0.00 H new ATOM 0 HA CYS A 4 3.273 0.875 -2.865 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.595 -1.242 -4.226 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.275 -1.559 -3.839 1.00 0.00 H new ATOM 56 N PRO A 5 4.938 0.743 -4.794 1.00 0.00 N ATOM 57 CA PRO A 5 5.881 0.908 -5.905 1.00 0.00 C ATOM 58 C PRO A 5 5.860 -0.276 -6.865 1.00 0.00 C ATOM 59 O PRO A 5 6.192 -0.137 -8.043 1.00 0.00 O ATOM 60 CB PRO A 5 7.245 1.011 -5.213 1.00 0.00 C ATOM 61 CG PRO A 5 7.051 0.359 -3.888 1.00 0.00 C ATOM 62 CD PRO A 5 5.628 0.640 -3.495 1.00 0.00 C ATOM 0 HA PRO A 5 5.635 1.776 -6.517 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.021 0.509 -5.791 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.554 2.050 -5.101 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.235 -0.714 -3.950 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.746 0.759 -3.150 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.214 -0.159 -2.881 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.543 1.561 -2.919 1.00 0.00 H new ATOM 70 N ASN A 6 5.470 -1.440 -6.356 1.00 0.00 N ATOM 71 CA ASN A 6 5.409 -2.647 -7.173 1.00 0.00 C ATOM 72 C ASN A 6 4.587 -3.730 -6.482 1.00 0.00 C ATOM 73 O ASN A 6 4.182 -3.576 -5.329 1.00 0.00 O ATOM 74 CB ASN A 6 6.819 -3.165 -7.460 1.00 0.00 C ATOM 75 CG ASN A 6 7.431 -2.524 -8.691 1.00 0.00 C ATOM 76 OD1 ASN A 6 6.925 -2.680 -9.802 1.00 0.00 O ATOM 77 ND2 ASN A 6 8.525 -1.797 -8.497 1.00 0.00 N ATOM 0 H ASN A 6 5.192 -1.573 -5.384 1.00 0.00 H new ATOM 0 HA ASN A 6 4.924 -2.394 -8.116 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.457 -2.971 -6.598 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.785 -4.246 -7.595 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.981 -1.340 -9.287 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.910 -1.695 -7.558 1.00 0.00 H new ATOM 84 N THR A 7 4.346 -4.826 -7.194 1.00 0.00 N ATOM 85 CA THR A 7 3.573 -5.938 -6.650 1.00 0.00 C ATOM 86 C THR A 7 4.183 -6.442 -5.346 1.00 0.00 C ATOM 87 O THR A 7 3.472 -6.912 -4.457 1.00 0.00 O ATOM 88 CB THR A 7 3.497 -7.079 -7.664 1.00 0.00 C ATOM 89 OG1 THR A 7 3.021 -8.264 -7.052 1.00 0.00 O ATOM 90 CG2 THR A 7 4.829 -7.399 -8.307 1.00 0.00 C ATOM 0 H THR A 7 4.675 -4.968 -8.149 1.00 0.00 H new ATOM 0 HA THR A 7 2.566 -5.577 -6.442 1.00 0.00 H new ATOM 0 HB THR A 7 2.812 -6.731 -8.437 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.978 -8.982 -7.718 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.704 -8.218 -9.016 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.201 -6.519 -8.831 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.544 -7.691 -7.538 1.00 0.00 H new ATOM 98 N THR A 8 5.504 -6.337 -5.236 1.00 0.00 N ATOM 99 CA THR A 8 6.208 -6.779 -4.036 1.00 0.00 C ATOM 100 C THR A 8 5.669 -6.072 -2.800 1.00 0.00 C ATOM 101 O THR A 8 5.643 -6.641 -1.711 1.00 0.00 O ATOM 102 CB THR A 8 7.709 -6.523 -4.174 1.00 0.00 C ATOM 103 OG1 THR A 8 7.952 -5.394 -4.994 1.00 0.00 O ATOM 104 CG2 THR A 8 8.463 -7.693 -4.766 1.00 0.00 C ATOM 0 H THR A 8 6.108 -5.951 -5.962 1.00 0.00 H new ATOM 0 HA THR A 8 6.041 -7.850 -3.921 1.00 0.00 H new ATOM 0 HB THR A 8 8.069 -6.357 -3.159 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.918 -5.246 -5.069 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.522 -7.445 -4.836 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.337 -8.568 -4.128 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.074 -7.910 -5.761 1.00 0.00 H new ATOM 112 N GLY A 9 5.228 -4.832 -2.980 1.00 0.00 N ATOM 113 CA GLY A 9 4.682 -4.073 -1.872 1.00 0.00 C ATOM 114 C GLY A 9 3.198 -4.315 -1.714 1.00 0.00 C ATOM 115 O GLY A 9 2.687 -4.420 -0.597 1.00 0.00 O ATOM 0 H GLY A 9 5.239 -4.340 -3.873 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.197 -4.349 -0.952 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.864 -3.010 -2.033 1.00 0.00 H new ATOM 119 N ARG A 10 2.510 -4.424 -2.846 1.00 0.00 N ATOM 120 CA ARG A 10 1.077 -4.678 -2.852 1.00 0.00 C ATOM 121 C ARG A 10 0.776 -5.950 -2.073 1.00 0.00 C ATOM 122 O ARG A 10 -0.247 -6.055 -1.405 1.00 0.00 O ATOM 123 CB ARG A 10 0.571 -4.795 -4.301 1.00 0.00 C ATOM 124 CG ARG A 10 -0.757 -5.529 -4.460 1.00 0.00 C ATOM 125 CD ARG A 10 -1.920 -4.563 -4.612 1.00 0.00 C ATOM 126 NE ARG A 10 -2.225 -4.286 -6.013 1.00 0.00 N ATOM 127 CZ ARG A 10 -2.653 -5.204 -6.876 1.00 0.00 C ATOM 128 NH1 ARG A 10 -2.836 -6.460 -6.484 1.00 0.00 N ATOM 129 NH2 ARG A 10 -2.905 -4.867 -8.133 1.00 0.00 N ATOM 0 H ARG A 10 2.926 -4.340 -3.774 1.00 0.00 H new ATOM 0 HA ARG A 10 0.560 -3.847 -2.372 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.467 -3.793 -4.716 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.327 -5.309 -4.894 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.710 -6.181 -5.332 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.926 -6.168 -3.593 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.802 -4.979 -4.125 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.684 -3.629 -4.101 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.103 -3.331 -6.350 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.648 -6.725 -5.517 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.164 -7.159 -7.150 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.771 -3.903 -8.439 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.233 -5.571 -8.794 1.00 0.00 H new ATOM 143 N ASN A 11 1.685 -6.913 -2.168 1.00 0.00 N ATOM 144 CA ASN A 11 1.534 -8.181 -1.484 1.00 0.00 C ATOM 145 C ASN A 11 1.452 -7.994 0.020 1.00 0.00 C ATOM 146 O ASN A 11 0.460 -8.365 0.632 1.00 0.00 O ATOM 147 CB ASN A 11 2.706 -9.092 -1.838 1.00 0.00 C ATOM 148 CG ASN A 11 2.548 -9.744 -3.198 1.00 0.00 C ATOM 149 OD1 ASN A 11 3.532 -9.542 -4.066 1.00 0.00 O flip ATOM 150 ND2 ASN A 11 1.554 -10.419 -3.464 1.00 0.00 N flip ATOM 0 H ASN A 11 2.540 -6.833 -2.719 1.00 0.00 H new ATOM 0 HA ASN A 11 0.601 -8.639 -1.811 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.629 -8.513 -1.822 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.802 -9.866 -1.077 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.822 -10.547 -2.765 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.462 -10.850 -4.384 1.00 0.00 H new ATOM 157 N ILE A 12 2.492 -7.429 0.620 1.00 0.00 N ATOM 158 CA ILE A 12 2.503 -7.221 2.063 1.00 0.00 C ATOM 159 C ILE A 12 1.334 -6.360 2.508 1.00 0.00 C ATOM 160 O ILE A 12 0.639 -6.700 3.459 1.00 0.00 O ATOM 161 CB ILE A 12 3.824 -6.586 2.540 1.00 0.00 C ATOM 162 CG1 ILE A 12 4.994 -7.525 2.254 1.00 0.00 C ATOM 163 CG2 ILE A 12 3.762 -6.253 4.025 1.00 0.00 C ATOM 164 CD1 ILE A 12 5.648 -7.275 0.916 1.00 0.00 C ATOM 0 H ILE A 12 3.331 -7.109 0.136 1.00 0.00 H new ATOM 0 HA ILE A 12 2.409 -8.206 2.519 1.00 0.00 H new ATOM 0 HB ILE A 12 3.975 -5.657 1.990 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.740 -7.415 3.041 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.641 -8.556 2.291 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.706 -5.806 4.337 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.950 -5.549 4.206 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.586 -7.165 4.595 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.471 -7.976 0.777 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.915 -7.413 0.121 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.031 -6.255 0.883 1.00 0.00 H new ATOM 176 N TYR A 13 1.119 -5.253 1.820 1.00 0.00 N ATOM 177 CA TYR A 13 0.030 -4.359 2.156 1.00 0.00 C ATOM 178 C TYR A 13 -1.309 -5.080 2.042 1.00 0.00 C ATOM 179 O TYR A 13 -2.180 -4.949 2.909 1.00 0.00 O ATOM 180 CB TYR A 13 0.069 -3.153 1.227 1.00 0.00 C ATOM 181 CG TYR A 13 -0.414 -1.872 1.860 1.00 0.00 C ATOM 182 CD1 TYR A 13 -1.766 -1.555 1.894 1.00 0.00 C ATOM 183 CD2 TYR A 13 0.483 -0.974 2.424 1.00 0.00 C ATOM 184 CE1 TYR A 13 -2.208 -0.380 2.471 1.00 0.00 C ATOM 185 CE2 TYR A 13 0.049 0.200 3.003 1.00 0.00 C ATOM 186 CZ TYR A 13 -1.296 0.493 3.024 1.00 0.00 C ATOM 187 OH TYR A 13 -1.730 1.664 3.598 1.00 0.00 O ATOM 0 H TYR A 13 1.685 -4.953 1.026 1.00 0.00 H new ATOM 0 HA TYR A 13 0.143 -4.024 3.187 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.092 -3.010 0.878 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.541 -3.364 0.349 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.483 -2.238 1.463 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.539 -1.199 2.409 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.262 -0.147 2.489 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.761 0.886 3.438 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.062 1.980 4.242 1.00 0.00 H new ATOM 197 N ASN A 14 -1.466 -5.843 0.965 1.00 0.00 N ATOM 198 CA ASN A 14 -2.689 -6.581 0.720 1.00 0.00 C ATOM 199 C ASN A 14 -2.892 -7.690 1.749 1.00 0.00 C ATOM 200 O ASN A 14 -3.925 -7.730 2.419 1.00 0.00 O ATOM 201 CB ASN A 14 -2.669 -7.155 -0.692 1.00 0.00 C ATOM 202 CG ASN A 14 -3.098 -6.136 -1.735 1.00 0.00 C ATOM 203 OD1 ASN A 14 -2.534 -4.930 -1.665 1.00 0.00 O flip ATOM 204 ND2 ASN A 14 -3.927 -6.429 -2.596 1.00 0.00 N flip ATOM 0 H ASN A 14 -0.753 -5.963 0.246 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.528 -5.892 0.816 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.664 -7.508 -0.924 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.330 -8.020 -0.739 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.335 -7.364 -2.614 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.206 -5.737 -3.291 1.00 0.00 H new ATOM 211 N THR A 15 -1.915 -8.591 1.890 1.00 0.00 N ATOM 212 CA THR A 15 -2.051 -9.671 2.864 1.00 0.00 C ATOM 213 C THR A 15 -2.162 -9.094 4.265 1.00 0.00 C ATOM 214 O THR A 15 -2.961 -9.553 5.077 1.00 0.00 O ATOM 215 CB THR A 15 -0.887 -10.658 2.786 1.00 0.00 C ATOM 216 OG1 THR A 15 -0.864 -11.493 3.930 1.00 0.00 O ATOM 217 CG2 THR A 15 0.468 -9.998 2.681 1.00 0.00 C ATOM 0 H THR A 15 -1.045 -8.594 1.357 1.00 0.00 H new ATOM 0 HA THR A 15 -2.961 -10.222 2.626 1.00 0.00 H new ATOM 0 HB THR A 15 -1.062 -11.228 1.874 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.113 -12.120 3.863 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.242 -10.763 2.630 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.505 -9.384 1.781 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.636 -9.370 3.556 1.00 0.00 H new ATOM 225 N CYS A 16 -1.375 -8.059 4.532 1.00 0.00 N ATOM 226 CA CYS A 16 -1.411 -7.394 5.823 1.00 0.00 C ATOM 227 C CYS A 16 -2.852 -7.038 6.164 1.00 0.00 C ATOM 228 O CYS A 16 -3.375 -7.430 7.207 1.00 0.00 O ATOM 229 CB CYS A 16 -0.540 -6.138 5.774 1.00 0.00 C ATOM 230 SG CYS A 16 -0.908 -4.894 7.049 1.00 0.00 S ATOM 0 H CYS A 16 -0.706 -7.664 3.871 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.021 -8.056 6.596 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.504 -6.435 5.869 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.652 -5.675 4.794 1.00 0.00 H new ATOM 235 N ARG A 17 -3.494 -6.311 5.255 1.00 0.00 N ATOM 236 CA ARG A 17 -4.883 -5.919 5.437 1.00 0.00 C ATOM 237 C ARG A 17 -5.766 -7.157 5.560 1.00 0.00 C ATOM 238 O ARG A 17 -6.756 -7.159 6.293 1.00 0.00 O ATOM 239 CB ARG A 17 -5.347 -5.067 4.256 1.00 0.00 C ATOM 240 CG ARG A 17 -5.422 -3.580 4.569 1.00 0.00 C ATOM 241 CD ARG A 17 -6.821 -3.171 4.997 1.00 0.00 C ATOM 242 NE ARG A 17 -7.778 -3.261 3.897 1.00 0.00 N ATOM 243 CZ ARG A 17 -7.786 -2.437 2.851 1.00 0.00 C ATOM 244 NH1 ARG A 17 -6.891 -1.461 2.760 1.00 0.00 N ATOM 245 NH2 ARG A 17 -8.690 -2.589 1.895 1.00 0.00 N ATOM 0 H ARG A 17 -3.073 -5.983 4.386 1.00 0.00 H new ATOM 0 HA ARG A 17 -4.964 -5.333 6.352 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.666 -5.220 3.419 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.330 -5.412 3.934 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.713 -3.337 5.360 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.127 -3.007 3.690 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.150 -3.809 5.817 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.800 -2.149 5.377 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.482 -3.999 3.932 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.193 -1.339 3.493 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.902 -0.833 1.957 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.380 -3.337 1.960 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.696 -1.958 1.094 1.00 0.00 H new ATOM 259 N LEU A 18 -5.395 -8.210 4.838 1.00 0.00 N ATOM 260 CA LEU A 18 -6.142 -9.457 4.861 1.00 0.00 C ATOM 261 C LEU A 18 -6.158 -10.049 6.268 1.00 0.00 C ATOM 262 O LEU A 18 -7.045 -10.830 6.614 1.00 0.00 O ATOM 263 CB LEU A 18 -5.538 -10.445 3.844 1.00 0.00 C ATOM 264 CG LEU A 18 -4.792 -11.641 4.434 1.00 0.00 C ATOM 265 CD1 LEU A 18 -5.768 -12.644 5.036 1.00 0.00 C ATOM 266 CD2 LEU A 18 -3.926 -12.310 3.373 1.00 0.00 C ATOM 0 H LEU A 18 -4.577 -8.221 4.228 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.176 -9.259 4.577 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.342 -10.820 3.210 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.852 -9.897 3.198 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.143 -11.277 5.230 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.214 -13.487 5.450 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.342 -12.163 5.828 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.447 -13.001 4.261 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.403 -13.159 3.813 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.557 -12.657 2.554 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.198 -11.593 2.992 1.00 0.00 H new ATOM 278 N GLY A 19 -5.176 -9.668 7.075 1.00 0.00 N ATOM 279 CA GLY A 19 -5.099 -10.166 8.431 1.00 0.00 C ATOM 280 C GLY A 19 -5.477 -9.115 9.453 1.00 0.00 C ATOM 281 O GLY A 19 -5.100 -9.212 10.621 1.00 0.00 O ATOM 0 H GLY A 19 -4.431 -9.022 6.812 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.759 -11.027 8.537 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.086 -10.515 8.630 1.00 0.00 H new ATOM 285 N GLY A 20 -6.222 -8.104 9.015 1.00 0.00 N ATOM 286 CA GLY A 20 -6.631 -7.048 9.917 1.00 0.00 C ATOM 287 C GLY A 20 -5.460 -6.204 10.378 1.00 0.00 C ATOM 288 O GLY A 20 -5.179 -6.115 11.573 1.00 0.00 O ATOM 0 H GLY A 20 -6.548 -7.999 8.054 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.363 -6.411 9.420 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.126 -7.485 10.784 1.00 0.00 H new ATOM 292 N GLY A 21 -4.779 -5.582 9.422 1.00 0.00 N ATOM 293 CA GLY A 21 -3.643 -4.745 9.737 1.00 0.00 C ATOM 294 C GLY A 21 -3.772 -3.372 9.120 1.00 0.00 C ATOM 295 O GLY A 21 -3.912 -3.238 7.904 1.00 0.00 O ATOM 0 H GLY A 21 -4.998 -5.645 8.428 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.550 -4.650 10.819 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.730 -5.221 9.379 1.00 0.00 H new ATOM 299 N SER A 22 -3.735 -2.354 9.967 1.00 0.00 N ATOM 300 CA SER A 22 -3.857 -0.965 9.527 1.00 0.00 C ATOM 301 C SER A 22 -3.092 -0.722 8.233 1.00 0.00 C ATOM 302 O SER A 22 -2.139 -1.433 7.919 1.00 0.00 O ATOM 303 CB SER A 22 -3.352 -0.011 10.610 1.00 0.00 C ATOM 304 OG SER A 22 -3.240 -0.669 11.860 1.00 0.00 O ATOM 0 H SER A 22 -3.620 -2.463 10.975 1.00 0.00 H new ATOM 0 HA SER A 22 -4.914 -0.773 9.343 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.382 0.392 10.320 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.034 0.834 10.701 1.00 0.00 H new ATOM 0 HG SER A 22 -2.914 -0.037 12.534 1.00 0.00 H new ATOM 310 N ARG A 23 -3.522 0.284 7.487 1.00 0.00 N ATOM 311 CA ARG A 23 -2.890 0.626 6.226 1.00 0.00 C ATOM 312 C ARG A 23 -1.449 1.066 6.444 1.00 0.00 C ATOM 313 O ARG A 23 -0.559 0.745 5.658 1.00 0.00 O ATOM 314 CB ARG A 23 -3.686 1.735 5.535 1.00 0.00 C ATOM 315 CG ARG A 23 -4.478 1.258 4.327 1.00 0.00 C ATOM 316 CD ARG A 23 -5.833 1.944 4.239 1.00 0.00 C ATOM 317 NE ARG A 23 -6.934 0.982 4.215 1.00 0.00 N ATOM 318 CZ ARG A 23 -7.418 0.383 5.299 1.00 0.00 C ATOM 319 NH1 ARG A 23 -6.902 0.639 6.495 1.00 0.00 N ATOM 320 NH2 ARG A 23 -8.424 -0.475 5.188 1.00 0.00 N ATOM 0 H ARG A 23 -4.311 0.880 7.737 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.880 -0.258 5.589 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.372 2.180 6.255 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.999 2.521 5.221 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.910 1.455 3.418 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.619 0.179 4.387 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.956 2.614 5.090 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.870 2.560 3.340 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.356 0.757 3.314 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.129 1.299 6.587 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.278 0.176 7.322 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.825 -0.675 4.272 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.796 -0.935 6.019 1.00 0.00 H new ATOM 334 N GLU A 24 -1.237 1.811 7.516 1.00 0.00 N ATOM 335 CA GLU A 24 0.086 2.317 7.857 1.00 0.00 C ATOM 336 C GLU A 24 1.013 1.203 8.335 1.00 0.00 C ATOM 337 O GLU A 24 2.209 1.214 8.045 1.00 0.00 O ATOM 338 CB GLU A 24 -0.028 3.406 8.925 1.00 0.00 C ATOM 339 CG GLU A 24 -1.308 4.218 8.819 1.00 0.00 C ATOM 340 CD GLU A 24 -1.217 5.552 9.534 1.00 0.00 C ATOM 341 OE1 GLU A 24 -0.184 6.238 9.382 1.00 0.00 O ATOM 342 OE2 GLU A 24 -2.178 5.911 10.247 1.00 0.00 O ATOM 0 H GLU A 24 -1.970 2.082 8.172 1.00 0.00 H new ATOM 0 HA GLU A 24 0.522 2.742 6.953 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.021 2.945 9.911 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.828 4.076 8.844 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.538 4.389 7.767 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.134 3.642 9.237 1.00 0.00 H new ATOM 349 N ARG A 25 0.461 0.245 9.076 1.00 0.00 N ATOM 350 CA ARG A 25 1.254 -0.865 9.594 1.00 0.00 C ATOM 351 C ARG A 25 1.984 -1.585 8.467 1.00 0.00 C ATOM 352 O ARG A 25 3.182 -1.853 8.560 1.00 0.00 O ATOM 353 CB ARG A 25 0.360 -1.849 10.351 1.00 0.00 C ATOM 354 CG ARG A 25 1.125 -2.994 10.993 1.00 0.00 C ATOM 355 CD ARG A 25 1.555 -2.652 12.411 1.00 0.00 C ATOM 356 NE ARG A 25 1.526 -3.820 13.288 1.00 0.00 N ATOM 357 CZ ARG A 25 0.410 -4.452 13.644 1.00 0.00 C ATOM 358 NH1 ARG A 25 -0.768 -4.033 13.201 1.00 0.00 N ATOM 359 NH2 ARG A 25 0.472 -5.506 14.446 1.00 0.00 N ATOM 0 H ARG A 25 -0.527 0.215 9.330 1.00 0.00 H new ATOM 0 HA ARG A 25 1.997 -0.459 10.281 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.187 -1.310 11.124 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.380 -2.258 9.663 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.501 -3.887 11.007 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.004 -3.228 10.392 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.562 -2.236 12.394 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.898 -1.880 12.813 1.00 0.00 H new ATOM 0 HE ARG A 25 2.413 -4.172 13.649 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.822 -3.222 12.584 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.620 -4.521 13.477 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.375 -5.833 14.790 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.383 -5.990 14.719 1.00 0.00 H new ATOM 373 N CYS A 26 1.256 -1.887 7.401 1.00 0.00 N ATOM 374 CA CYS A 26 1.840 -2.569 6.249 1.00 0.00 C ATOM 375 C CYS A 26 2.783 -1.634 5.505 1.00 0.00 C ATOM 376 O CYS A 26 3.831 -2.052 5.014 1.00 0.00 O ATOM 377 CB CYS A 26 0.763 -3.093 5.290 1.00 0.00 C ATOM 378 SG CYS A 26 -0.922 -3.170 5.984 1.00 0.00 S ATOM 0 H CYS A 26 0.263 -1.672 7.308 1.00 0.00 H new ATOM 0 HA CYS A 26 2.399 -3.426 6.626 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.746 -2.456 4.405 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.048 -4.091 4.959 1.00 0.00 H new ATOM 383 N ALA A 27 2.403 -0.361 5.430 1.00 0.00 N ATOM 384 CA ALA A 27 3.216 0.637 4.748 1.00 0.00 C ATOM 385 C ALA A 27 4.633 0.655 5.306 1.00 0.00 C ATOM 386 O ALA A 27 5.607 0.659 4.553 1.00 0.00 O ATOM 387 CB ALA A 27 2.577 2.012 4.873 1.00 0.00 C ATOM 0 H ALA A 27 1.539 0.001 5.833 1.00 0.00 H new ATOM 0 HA ALA A 27 3.271 0.372 3.692 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.195 2.748 4.359 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.584 1.994 4.424 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.494 2.280 5.926 1.00 0.00 H new ATOM 393 N SER A 28 4.743 0.658 6.631 1.00 0.00 N ATOM 394 CA SER A 28 6.042 0.667 7.287 1.00 0.00 C ATOM 395 C SER A 28 6.749 -0.671 7.098 1.00 0.00 C ATOM 396 O SER A 28 7.978 -0.737 7.071 1.00 0.00 O ATOM 397 CB SER A 28 5.882 0.968 8.779 1.00 0.00 C ATOM 398 OG SER A 28 5.105 -0.027 9.420 1.00 0.00 O ATOM 0 H SER A 28 3.947 0.654 7.269 1.00 0.00 H new ATOM 0 HA SER A 28 6.649 1.449 6.831 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.864 1.025 9.249 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.409 1.942 8.908 1.00 0.00 H new ATOM 0 HG SER A 28 4.625 -0.552 8.746 1.00 0.00 H new ATOM 404 N LEU A 29 5.962 -1.735 6.971 1.00 0.00 N ATOM 405 CA LEU A 29 6.507 -3.076 6.787 1.00 0.00 C ATOM 406 C LEU A 29 7.141 -3.231 5.408 1.00 0.00 C ATOM 407 O LEU A 29 8.308 -3.608 5.292 1.00 0.00 O ATOM 408 CB LEU A 29 5.407 -4.123 6.978 1.00 0.00 C ATOM 409 CG LEU A 29 5.798 -5.323 7.842 1.00 0.00 C ATOM 410 CD1 LEU A 29 5.624 -4.996 9.318 1.00 0.00 C ATOM 411 CD2 LEU A 29 4.972 -6.543 7.464 1.00 0.00 C ATOM 0 H LEU A 29 4.943 -1.694 6.992 1.00 0.00 H new ATOM 0 HA LEU A 29 7.284 -3.229 7.536 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.540 -3.639 7.427 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.098 -4.486 5.998 1.00 0.00 H new ATOM 0 HG LEU A 29 6.849 -5.550 7.662 1.00 0.00 H new ATOM 0 HD11 LEU A 29 5.907 -5.861 9.918 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.258 -4.149 9.580 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.582 -4.743 9.514 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.263 -7.387 8.089 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.914 -6.327 7.616 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.146 -6.790 6.417 1.00 0.00 H new ATOM 423 N SER A 30 6.367 -2.942 4.366 1.00 0.00 N ATOM 424 CA SER A 30 6.860 -3.057 2.997 1.00 0.00 C ATOM 425 C SER A 30 7.562 -1.776 2.560 1.00 0.00 C ATOM 426 O SER A 30 8.701 -1.809 2.094 1.00 0.00 O ATOM 427 CB SER A 30 5.709 -3.381 2.042 1.00 0.00 C ATOM 428 OG SER A 30 6.068 -4.416 1.143 1.00 0.00 O ATOM 0 H SER A 30 5.400 -2.628 4.443 1.00 0.00 H new ATOM 0 HA SER A 30 7.584 -3.871 2.966 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.831 -3.680 2.614 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.435 -2.487 1.482 1.00 0.00 H new ATOM 0 HG SER A 30 6.734 -4.081 0.507 1.00 0.00 H new ATOM 434 N GLY A 31 6.877 -0.648 2.715 1.00 0.00 N ATOM 435 CA GLY A 31 7.454 0.626 2.333 1.00 0.00 C ATOM 436 C GLY A 31 6.750 1.255 1.147 1.00 0.00 C ATOM 437 O GLY A 31 7.350 2.022 0.395 1.00 0.00 O ATOM 0 H GLY A 31 5.933 -0.594 3.098 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.409 1.309 3.181 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.508 0.485 2.092 1.00 0.00 H new ATOM 441 N CYS A 32 5.472 0.931 0.979 1.00 0.00 N ATOM 442 CA CYS A 32 4.687 1.469 -0.120 1.00 0.00 C ATOM 443 C CYS A 32 4.422 2.966 0.089 1.00 0.00 C ATOM 444 O CYS A 32 5.342 3.720 0.405 1.00 0.00 O ATOM 445 CB CYS A 32 3.379 0.682 -0.247 1.00 0.00 C ATOM 446 SG CYS A 32 3.595 -1.052 -0.753 1.00 0.00 S ATOM 0 H CYS A 32 4.960 0.297 1.592 1.00 0.00 H new ATOM 0 HA CYS A 32 5.246 1.364 -1.050 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.859 0.707 0.711 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.736 1.182 -0.971 1.00 0.00 H new ATOM 451 N LYS A 33 3.172 3.401 -0.085 1.00 0.00 N ATOM 452 CA LYS A 33 2.820 4.802 0.087 1.00 0.00 C ATOM 453 C LYS A 33 1.336 4.942 0.411 1.00 0.00 C ATOM 454 O LYS A 33 0.479 4.419 -0.305 1.00 0.00 O ATOM 455 CB LYS A 33 3.157 5.596 -1.174 1.00 0.00 C ATOM 456 CG LYS A 33 2.836 7.078 -1.066 1.00 0.00 C ATOM 457 CD LYS A 33 3.663 7.752 0.018 1.00 0.00 C ATOM 458 CE LYS A 33 2.809 8.149 1.213 1.00 0.00 C ATOM 459 NZ LYS A 33 2.973 9.589 1.558 1.00 0.00 N ATOM 0 H LYS A 33 2.391 2.799 -0.345 1.00 0.00 H new ATOM 0 HA LYS A 33 3.400 5.202 0.919 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.218 5.478 -1.394 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.608 5.175 -2.016 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.026 7.563 -2.024 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.776 7.206 -0.848 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.454 7.077 0.344 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.148 8.637 -0.392 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.761 7.945 0.994 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.080 7.536 2.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.375 9.820 2.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.968 9.779 1.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.690 10.175 0.747 1.00 0.00 H new ATOM 473 N ILE A 34 1.041 5.648 1.497 1.00 0.00 N ATOM 474 CA ILE A 34 -0.334 5.857 1.919 1.00 0.00 C ATOM 475 C ILE A 34 -0.907 7.131 1.306 1.00 0.00 C ATOM 476 O ILE A 34 -0.407 8.229 1.549 1.00 0.00 O ATOM 477 CB ILE A 34 -0.445 5.930 3.456 1.00 0.00 C ATOM 478 CG1 ILE A 34 -1.911 5.883 3.885 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.232 7.187 3.989 1.00 0.00 C ATOM 480 CD1 ILE A 34 -2.507 4.495 3.826 1.00 0.00 C ATOM 0 H ILE A 34 1.738 6.085 2.100 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.911 5.002 1.567 1.00 0.00 H new ATOM 0 HB ILE A 34 0.068 5.066 3.879 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.997 6.265 4.902 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.491 6.548 3.245 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.141 7.217 5.075 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.287 7.177 3.713 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.247 8.068 3.560 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.549 4.533 4.143 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.452 4.118 2.805 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.950 3.832 4.488 1.00 0.00 H new ATOM 492 N ILE A 35 -1.955 6.976 0.505 1.00 0.00 N ATOM 493 CA ILE A 35 -2.590 8.117 -0.147 1.00 0.00 C ATOM 494 C ILE A 35 -3.982 8.375 0.423 1.00 0.00 C ATOM 495 O ILE A 35 -4.353 7.820 1.457 1.00 0.00 O ATOM 496 CB ILE A 35 -2.705 7.918 -1.678 1.00 0.00 C ATOM 497 CG1 ILE A 35 -1.826 6.756 -2.149 1.00 0.00 C ATOM 498 CG2 ILE A 35 -2.324 9.198 -2.407 1.00 0.00 C ATOM 499 CD1 ILE A 35 -2.485 5.404 -1.994 1.00 0.00 C ATOM 0 H ILE A 35 -2.382 6.075 0.291 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.950 8.977 0.049 1.00 0.00 H new ATOM 0 HB ILE A 35 -3.742 7.675 -1.911 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.567 6.908 -3.197 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.893 6.764 -1.585 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.409 9.043 -3.483 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.992 10.003 -2.102 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.297 9.466 -2.159 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.807 4.626 -2.347 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.720 5.232 -0.944 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -3.404 5.378 -2.580 1.00 0.00 H new ATOM 511 N SER A 36 -4.747 9.220 -0.261 1.00 0.00 N ATOM 512 CA SER A 36 -6.099 9.555 0.168 1.00 0.00 C ATOM 513 C SER A 36 -6.949 9.986 -1.022 1.00 0.00 C ATOM 514 O SER A 36 -7.906 10.746 -0.874 1.00 0.00 O ATOM 515 CB SER A 36 -6.064 10.669 1.216 1.00 0.00 C ATOM 516 OG SER A 36 -7.372 11.109 1.538 1.00 0.00 O ATOM 0 H SER A 36 -4.451 9.687 -1.118 1.00 0.00 H new ATOM 0 HA SER A 36 -6.546 8.666 0.612 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.566 10.310 2.117 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.477 11.507 0.840 1.00 0.00 H new ATOM 0 HG SER A 36 -7.806 11.460 0.733 1.00 0.00 H new ATOM 522 N ALA A 37 -6.591 9.493 -2.204 1.00 0.00 N ATOM 523 CA ALA A 37 -7.312 9.822 -3.425 1.00 0.00 C ATOM 524 C ALA A 37 -6.856 8.935 -4.575 1.00 0.00 C ATOM 525 O ALA A 37 -7.618 8.112 -5.082 1.00 0.00 O ATOM 526 CB ALA A 37 -7.119 11.290 -3.775 1.00 0.00 C ATOM 0 H ALA A 37 -5.802 8.861 -2.340 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.374 9.642 -3.256 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -7.664 11.521 -4.690 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -7.496 11.910 -2.962 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.058 11.492 -3.924 1.00 0.00 H new ATOM 532 N SER A 38 -5.603 9.108 -4.977 1.00 0.00 N ATOM 533 CA SER A 38 -5.029 8.322 -6.066 1.00 0.00 C ATOM 534 C SER A 38 -3.640 8.833 -6.440 1.00 0.00 C ATOM 535 O SER A 38 -2.762 8.055 -6.814 1.00 0.00 O ATOM 536 CB SER A 38 -5.944 8.356 -7.293 1.00 0.00 C ATOM 537 OG SER A 38 -6.599 7.113 -7.476 1.00 0.00 O ATOM 0 H SER A 38 -4.962 9.787 -4.565 1.00 0.00 H new ATOM 0 HA SER A 38 -4.936 7.293 -5.720 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.685 9.147 -7.176 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.358 8.596 -8.180 1.00 0.00 H new ATOM 0 HG SER A 38 -7.212 6.953 -6.728 1.00 0.00 H new ATOM 543 N THR A 39 -3.447 10.145 -6.341 1.00 0.00 N ATOM 544 CA THR A 39 -2.165 10.760 -6.674 1.00 0.00 C ATOM 545 C THR A 39 -1.023 10.111 -5.897 1.00 0.00 C ATOM 546 O THR A 39 -1.048 10.053 -4.668 1.00 0.00 O ATOM 547 CB THR A 39 -2.206 12.260 -6.382 1.00 0.00 C ATOM 548 OG1 THR A 39 -3.507 12.778 -6.597 1.00 0.00 O ATOM 549 CG2 THR A 39 -1.246 13.062 -7.233 1.00 0.00 C ATOM 0 H THR A 39 -4.162 10.804 -6.033 1.00 0.00 H new ATOM 0 HA THR A 39 -1.986 10.605 -7.738 1.00 0.00 H new ATOM 0 HB THR A 39 -1.910 12.359 -5.338 1.00 0.00 H new ATOM 0 HG1 THR A 39 -3.513 13.739 -6.403 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.326 14.118 -6.975 1.00 0.00 H new ATOM 0 HG22 THR A 39 -0.227 12.720 -7.052 1.00 0.00 H new ATOM 0 HG23 THR A 39 -1.493 12.926 -8.286 1.00 0.00 H new ATOM 557 N CYS A 40 -0.021 9.627 -6.624 1.00 0.00 N ATOM 558 CA CYS A 40 1.134 8.985 -6.007 1.00 0.00 C ATOM 559 C CYS A 40 2.390 9.830 -6.192 1.00 0.00 C ATOM 560 O CYS A 40 2.463 10.661 -7.098 1.00 0.00 O ATOM 561 CB CYS A 40 1.348 7.591 -6.600 1.00 0.00 C ATOM 562 SG CYS A 40 0.155 6.343 -6.013 1.00 0.00 S ATOM 0 H CYS A 40 0.014 9.667 -7.643 1.00 0.00 H new ATOM 0 HA CYS A 40 0.938 8.890 -4.939 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.285 7.656 -7.686 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.357 7.256 -6.359 1.00 0.00 H new ATOM 567 N PRO A 41 3.398 9.631 -5.327 1.00 0.00 N ATOM 568 CA PRO A 41 4.657 10.378 -5.391 1.00 0.00 C ATOM 569 C PRO A 41 5.323 10.285 -6.762 1.00 0.00 C ATOM 570 O PRO A 41 5.276 11.231 -7.548 1.00 0.00 O ATOM 571 CB PRO A 41 5.534 9.718 -4.316 1.00 0.00 C ATOM 572 CG PRO A 41 4.853 8.434 -3.979 1.00 0.00 C ATOM 573 CD PRO A 41 3.392 8.666 -4.220 1.00 0.00 C ATOM 0 HA PRO A 41 4.500 11.444 -5.226 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.543 9.541 -4.687 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.625 10.356 -3.437 1.00 0.00 H new ATOM 0 HG2 PRO A 41 5.226 7.620 -4.600 1.00 0.00 H new ATOM 0 HG3 PRO A 41 5.038 8.155 -2.942 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.874 7.745 -4.488 1.00 0.00 H new ATOM 0 HD3 PRO A 41 2.894 9.066 -3.337 1.00 0.00 H new ATOM 581 N SER A 42 5.947 9.144 -7.044 1.00 0.00 N ATOM 582 CA SER A 42 6.622 8.942 -8.322 1.00 0.00 C ATOM 583 C SER A 42 5.612 8.824 -9.461 1.00 0.00 C ATOM 584 O SER A 42 5.349 9.795 -10.170 1.00 0.00 O ATOM 585 CB SER A 42 7.507 7.694 -8.267 1.00 0.00 C ATOM 586 OG SER A 42 8.096 7.431 -9.529 1.00 0.00 O ATOM 0 H SER A 42 5.999 8.349 -6.407 1.00 0.00 H new ATOM 0 HA SER A 42 7.251 9.811 -8.513 1.00 0.00 H new ATOM 0 HB2 SER A 42 8.288 7.831 -7.519 1.00 0.00 H new ATOM 0 HB3 SER A 42 6.912 6.836 -7.954 1.00 0.00 H new ATOM 0 HG SER A 42 8.658 6.630 -9.467 1.00 0.00 H new ATOM 592 N ASP A 43 5.046 7.631 -9.634 1.00 0.00 N ATOM 593 CA ASP A 43 4.067 7.398 -10.690 1.00 0.00 C ATOM 594 C ASP A 43 3.576 5.952 -10.677 1.00 0.00 C ATOM 595 O ASP A 43 3.324 5.365 -11.730 1.00 0.00 O ATOM 596 CB ASP A 43 4.669 7.728 -12.057 1.00 0.00 C ATOM 597 CG ASP A 43 3.668 8.385 -12.987 1.00 0.00 C ATOM 598 OD1 ASP A 43 2.598 7.787 -13.224 1.00 0.00 O ATOM 599 OD2 ASP A 43 3.954 9.498 -13.477 1.00 0.00 O ATOM 0 H ASP A 43 5.249 6.814 -9.058 1.00 0.00 H new ATOM 0 HA ASP A 43 3.215 8.053 -10.505 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.525 8.389 -11.924 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.042 6.813 -12.517 1.00 0.00 H new ATOM 604 N TYR A 44 3.435 5.384 -9.483 1.00 0.00 N ATOM 605 CA TYR A 44 2.967 4.011 -9.345 1.00 0.00 C ATOM 606 C TYR A 44 1.600 3.969 -8.666 1.00 0.00 C ATOM 607 O TYR A 44 1.493 3.640 -7.485 1.00 0.00 O ATOM 608 CB TYR A 44 3.977 3.171 -8.556 1.00 0.00 C ATOM 609 CG TYR A 44 4.497 3.844 -7.304 1.00 0.00 C ATOM 610 CD1 TYR A 44 5.607 4.679 -7.349 1.00 0.00 C ATOM 611 CD2 TYR A 44 3.882 3.636 -6.075 1.00 0.00 C ATOM 612 CE1 TYR A 44 6.087 5.290 -6.205 1.00 0.00 C ATOM 613 CE2 TYR A 44 4.358 4.242 -4.928 1.00 0.00 C ATOM 614 CZ TYR A 44 5.459 5.067 -4.998 1.00 0.00 C ATOM 615 OH TYR A 44 5.936 5.671 -3.857 1.00 0.00 O ATOM 0 H TYR A 44 3.638 5.853 -8.600 1.00 0.00 H new ATOM 0 HA TYR A 44 2.869 3.587 -10.344 1.00 0.00 H new ATOM 0 HB2 TYR A 44 3.510 2.226 -8.280 1.00 0.00 H new ATOM 0 HB3 TYR A 44 4.820 2.933 -9.204 1.00 0.00 H new ATOM 0 HD1 TYR A 44 6.103 4.854 -8.293 1.00 0.00 H new ATOM 0 HD2 TYR A 44 3.018 2.990 -6.016 1.00 0.00 H new ATOM 0 HE1 TYR A 44 6.949 5.938 -6.257 1.00 0.00 H new ATOM 0 HE2 TYR A 44 3.869 4.070 -3.981 1.00 0.00 H new ATOM 0 HH TYR A 44 6.718 6.218 -4.079 1.00 0.00 H new ATOM 625 N PRO A 45 0.533 4.305 -9.410 1.00 0.00 N ATOM 626 CA PRO A 45 -0.832 4.307 -8.879 1.00 0.00 C ATOM 627 C PRO A 45 -1.399 2.901 -8.728 1.00 0.00 C ATOM 628 O PRO A 45 -1.916 2.322 -9.683 1.00 0.00 O ATOM 629 CB PRO A 45 -1.614 5.087 -9.936 1.00 0.00 C ATOM 630 CG PRO A 45 -0.876 4.840 -11.205 1.00 0.00 C ATOM 631 CD PRO A 45 0.574 4.710 -10.829 1.00 0.00 C ATOM 0 HA PRO A 45 -0.883 4.740 -7.880 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -2.645 4.740 -10.003 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -1.650 6.150 -9.699 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -1.234 3.934 -11.693 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -1.024 5.660 -11.907 1.00 0.00 H new ATOM 0 HD2 PRO A 45 1.082 3.966 -11.443 1.00 0.00 H new ATOM 0 HD3 PRO A 45 1.108 5.651 -10.962 1.00 0.00 H new ATOM 639 N LYS A 46 -1.300 2.357 -7.520 1.00 0.00 N ATOM 640 CA LYS A 46 -1.803 1.018 -7.242 1.00 0.00 C ATOM 641 C LYS A 46 -3.264 1.063 -6.809 1.00 0.00 C ATOM 642 O LYS A 46 -4.047 0.211 -7.281 1.00 0.00 O ATOM 643 CB LYS A 46 -0.958 0.354 -6.163 1.00 0.00 C ATOM 644 CG LYS A 46 -1.413 -1.053 -5.810 1.00 0.00 C ATOM 645 CD LYS A 46 -1.942 -1.132 -4.387 1.00 0.00 C ATOM 646 CE LYS A 46 -0.829 -1.433 -3.397 1.00 0.00 C ATOM 647 NZ LYS A 46 -1.340 -2.093 -2.163 1.00 0.00 N ATOM 648 OXT LYS A 46 -3.615 1.949 -6.000 1.00 0.00 O ATOM 0 H LYS A 46 -0.876 2.823 -6.718 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.736 0.432 -8.159 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.079 0.318 -6.497 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.982 0.970 -5.264 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.190 -1.369 -6.505 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.579 -1.745 -5.927 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.421 -0.189 -4.123 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.706 -1.907 -4.324 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -0.087 -2.076 -3.871 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.323 -0.506 -3.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -0.541 -2.341 -1.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -1.977 -1.443 -1.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -1.859 -2.956 -2.421 1.00 0.00 H new TER 662 LYS A 46