USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 320 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 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -126:sc= 0.048 (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=-0.00475 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -121:sc= -2.71 (180deg=-7.42!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.203 K(o=-0.2,f=-2.1!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.118 X(o=-0.12,f=-0.0055) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.0091) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -2.94! C(o=-2.9!,f=-5!) USER MOD Single : A 36 THR OG1 : rot -49:sc= 0.761 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= -0.112 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.716 -16.183 3.095 1.00 0.00 N ATOM 2 CA GLY A 1 11.943 -16.661 4.226 1.00 0.00 C ATOM 3 C GLY A 1 10.483 -16.879 3.880 1.00 0.00 C ATOM 4 O GLY A 1 10.131 -17.027 2.710 1.00 0.00 O ATOM 0 H1 GLY A 1 13.535 -16.806 2.946 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.121 -16.184 2.242 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.047 -15.216 3.285 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.372 -17.596 4.586 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.016 -15.942 5.042 1.00 0.00 H new ATOM 8 N SER A 2 9.632 -16.900 4.901 1.00 0.00 N ATOM 9 CA SER A 2 8.202 -17.107 4.700 1.00 0.00 C ATOM 10 C SER A 2 7.389 -16.306 5.712 1.00 0.00 C ATOM 11 O SER A 2 7.417 -16.587 6.909 1.00 0.00 O ATOM 12 CB SER A 2 7.860 -18.594 4.816 1.00 0.00 C ATOM 13 OG SER A 2 6.569 -18.862 4.297 1.00 0.00 O ATOM 0 H SER A 2 9.908 -16.776 5.875 1.00 0.00 H new ATOM 0 HA SER A 2 7.947 -16.759 3.699 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.602 -19.184 4.278 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.906 -18.901 5.861 1.00 0.00 H new ATOM 0 HG SER A 2 6.375 -19.819 4.381 1.00 0.00 H new ATOM 19 N SER A 3 6.665 -15.305 5.220 1.00 0.00 N ATOM 20 CA SER A 3 5.847 -14.459 6.081 1.00 0.00 C ATOM 21 C SER A 3 5.097 -15.297 7.112 1.00 0.00 C ATOM 22 O SER A 3 4.812 -16.473 6.885 1.00 0.00 O ATOM 23 CB SER A 3 4.853 -13.652 5.242 1.00 0.00 C ATOM 24 OG SER A 3 3.783 -14.467 4.797 1.00 0.00 O ATOM 0 H SER A 3 6.628 -15.060 4.230 1.00 0.00 H new ATOM 0 HA SER A 3 6.508 -13.772 6.609 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.462 -12.823 5.833 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.365 -13.218 4.383 1.00 0.00 H new ATOM 0 HG SER A 3 3.161 -13.928 4.265 1.00 0.00 H new ATOM 30 N GLY A 4 4.779 -14.682 8.247 1.00 0.00 N ATOM 31 CA GLY A 4 4.066 -15.386 9.297 1.00 0.00 C ATOM 32 C GLY A 4 2.741 -15.949 8.821 1.00 0.00 C ATOM 33 O GLY A 4 2.607 -17.157 8.627 1.00 0.00 O ATOM 0 H GLY A 4 5.002 -13.709 8.458 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.688 -16.198 9.673 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.890 -14.707 10.131 1.00 0.00 H new ATOM 37 N SER A 5 1.760 -15.072 8.632 1.00 0.00 N ATOM 38 CA SER A 5 0.438 -15.490 8.181 1.00 0.00 C ATOM 39 C SER A 5 0.543 -16.401 6.962 1.00 0.00 C ATOM 40 O SER A 5 1.431 -16.238 6.126 1.00 0.00 O ATOM 41 CB SER A 5 -0.419 -14.268 7.847 1.00 0.00 C ATOM 42 OG SER A 5 -1.100 -13.792 8.995 1.00 0.00 O ATOM 0 H SER A 5 1.856 -14.068 8.784 1.00 0.00 H new ATOM 0 HA SER A 5 -0.036 -16.047 8.989 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.212 -13.477 7.441 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.142 -14.527 7.073 1.00 0.00 H new ATOM 0 HG SER A 5 -1.639 -13.010 8.755 1.00 0.00 H new ATOM 48 N SER A 6 -0.372 -17.361 6.869 1.00 0.00 N ATOM 49 CA SER A 6 -0.381 -18.302 5.754 1.00 0.00 C ATOM 50 C SER A 6 -1.808 -18.717 5.406 1.00 0.00 C ATOM 51 O SER A 6 -2.484 -19.377 6.195 1.00 0.00 O ATOM 52 CB SER A 6 0.453 -19.537 6.096 1.00 0.00 C ATOM 53 OG SER A 6 1.776 -19.177 6.453 1.00 0.00 O ATOM 0 H SER A 6 -1.116 -17.508 7.551 1.00 0.00 H new ATOM 0 HA SER A 6 0.056 -17.806 4.887 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.014 -20.079 6.919 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.475 -20.213 5.241 1.00 0.00 H new ATOM 0 HG SER A 6 2.288 -19.984 6.669 1.00 0.00 H new ATOM 59 N GLY A 7 -2.258 -18.326 4.218 1.00 0.00 N ATOM 60 CA GLY A 7 -3.601 -18.666 3.786 1.00 0.00 C ATOM 61 C GLY A 7 -4.259 -17.547 3.003 1.00 0.00 C ATOM 62 O GLY A 7 -3.898 -16.379 3.152 1.00 0.00 O ATOM 0 H GLY A 7 -1.717 -17.780 3.547 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.565 -19.564 3.169 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.211 -18.903 4.658 1.00 0.00 H new ATOM 66 N THR A 8 -5.228 -17.902 2.165 1.00 0.00 N ATOM 67 CA THR A 8 -5.936 -16.920 1.354 1.00 0.00 C ATOM 68 C THR A 8 -6.506 -15.801 2.218 1.00 0.00 C ATOM 69 O THR A 8 -7.198 -16.056 3.203 1.00 0.00 O ATOM 70 CB THR A 8 -7.081 -17.571 0.556 1.00 0.00 C ATOM 71 OG1 THR A 8 -6.565 -18.614 -0.280 1.00 0.00 O ATOM 72 CG2 THR A 8 -7.800 -16.538 -0.299 1.00 0.00 C ATOM 0 H THR A 8 -5.540 -18.864 2.030 1.00 0.00 H new ATOM 0 HA THR A 8 -5.209 -16.503 0.657 1.00 0.00 H new ATOM 0 HB THR A 8 -7.794 -17.993 1.264 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.300 -19.024 -0.783 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.605 -17.021 -0.853 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.217 -15.761 0.342 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.095 -16.091 -0.999 1.00 0.00 H new ATOM 80 N GLY A 9 -6.211 -14.560 1.843 1.00 0.00 N ATOM 81 CA GLY A 9 -6.703 -13.421 2.595 1.00 0.00 C ATOM 82 C GLY A 9 -5.818 -12.200 2.443 1.00 0.00 C ATOM 83 O GLY A 9 -5.270 -11.697 3.423 1.00 0.00 O ATOM 0 H GLY A 9 -5.640 -14.323 1.032 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.712 -13.178 2.262 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.771 -13.688 3.650 1.00 0.00 H new ATOM 87 N GLU A 10 -5.677 -11.723 1.210 1.00 0.00 N ATOM 88 CA GLU A 10 -4.850 -10.554 0.933 1.00 0.00 C ATOM 89 C GLU A 10 -5.715 -9.340 0.610 1.00 0.00 C ATOM 90 O GLU A 10 -6.737 -9.453 -0.068 1.00 0.00 O ATOM 91 CB GLU A 10 -3.897 -10.840 -0.229 1.00 0.00 C ATOM 92 CG GLU A 10 -4.607 -11.184 -1.528 1.00 0.00 C ATOM 93 CD GLU A 10 -3.787 -12.100 -2.416 1.00 0.00 C ATOM 94 OE1 GLU A 10 -3.845 -13.331 -2.212 1.00 0.00 O ATOM 95 OE2 GLU A 10 -3.087 -11.586 -3.313 1.00 0.00 O ATOM 0 H GLU A 10 -6.124 -12.128 0.388 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.266 -10.334 1.826 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.263 -9.968 -0.391 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.240 -11.665 0.046 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.560 -11.662 -1.301 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.832 -10.265 -2.069 1.00 0.00 H new ATOM 102 N LYS A 11 -5.299 -8.177 1.099 1.00 0.00 N ATOM 103 CA LYS A 11 -6.033 -6.939 0.863 1.00 0.00 C ATOM 104 C LYS A 11 -5.332 -6.082 -0.186 1.00 0.00 C ATOM 105 O LYS A 11 -4.126 -6.196 -0.410 1.00 0.00 O ATOM 106 CB LYS A 11 -6.180 -6.152 2.166 1.00 0.00 C ATOM 107 CG LYS A 11 -7.201 -6.743 3.123 1.00 0.00 C ATOM 108 CD LYS A 11 -7.848 -5.669 3.981 1.00 0.00 C ATOM 109 CE LYS A 11 -9.020 -5.015 3.265 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.972 -4.384 4.221 1.00 0.00 N ATOM 0 H LYS A 11 -4.456 -8.066 1.662 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.024 -7.199 0.490 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.212 -6.107 2.664 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.466 -5.127 1.931 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.969 -7.270 2.557 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.716 -7.479 3.764 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.192 -6.108 4.918 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.108 -4.911 4.237 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.647 -4.260 2.572 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.545 -5.762 2.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.914 -4.809 4.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.640 -4.539 5.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.027 -3.363 4.033 1.00 0.00 H new ATOM 124 N PRO A 12 -6.101 -5.201 -0.843 1.00 0.00 N ATOM 125 CA PRO A 12 -5.573 -4.306 -1.876 1.00 0.00 C ATOM 126 C PRO A 12 -4.661 -3.228 -1.300 1.00 0.00 C ATOM 127 O PRO A 12 -4.058 -2.451 -2.039 1.00 0.00 O ATOM 128 CB PRO A 12 -6.832 -3.676 -2.477 1.00 0.00 C ATOM 129 CG PRO A 12 -7.849 -3.752 -1.390 1.00 0.00 C ATOM 130 CD PRO A 12 -7.545 -5.011 -0.627 1.00 0.00 C ATOM 0 HA PRO A 12 -4.958 -4.839 -2.601 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.653 -2.644 -2.780 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.160 -4.217 -3.365 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.792 -2.879 -0.740 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.858 -3.779 -1.801 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.783 -4.906 0.432 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.122 -5.857 -1.001 1.00 0.00 H new ATOM 138 N TYR A 13 -4.566 -3.187 0.025 1.00 0.00 N ATOM 139 CA TYR A 13 -3.729 -2.203 0.701 1.00 0.00 C ATOM 140 C TYR A 13 -2.674 -2.887 1.565 1.00 0.00 C ATOM 141 O TYR A 13 -2.976 -3.413 2.636 1.00 0.00 O ATOM 142 CB TYR A 13 -4.589 -1.278 1.563 1.00 0.00 C ATOM 143 CG TYR A 13 -5.698 -0.594 0.797 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.475 0.609 0.138 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.970 -1.150 0.732 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.486 1.238 -0.563 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.986 -0.528 0.032 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.739 0.665 -0.614 1.00 0.00 C ATOM 149 OH TYR A 13 -8.749 1.288 -1.310 1.00 0.00 O ATOM 0 H TYR A 13 -5.058 -3.824 0.652 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.221 -1.611 -0.060 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.025 -1.856 2.378 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.950 -0.520 2.016 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.494 1.060 0.174 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.168 -2.084 1.237 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.296 2.173 -1.068 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.969 -0.974 -0.009 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.568 0.753 -1.248 1.00 0.00 H new ATOM 159 N LYS A 14 -1.432 -2.875 1.091 1.00 0.00 N ATOM 160 CA LYS A 14 -0.329 -3.491 1.819 1.00 0.00 C ATOM 161 C LYS A 14 0.930 -2.634 1.726 1.00 0.00 C ATOM 162 O LYS A 14 1.342 -2.235 0.636 1.00 0.00 O ATOM 163 CB LYS A 14 -0.048 -4.891 1.270 1.00 0.00 C ATOM 164 CG LYS A 14 1.250 -5.495 1.779 1.00 0.00 C ATOM 165 CD LYS A 14 1.604 -6.769 1.030 1.00 0.00 C ATOM 166 CE LYS A 14 2.841 -7.433 1.614 1.00 0.00 C ATOM 167 NZ LYS A 14 4.094 -6.902 1.010 1.00 0.00 N ATOM 0 H LYS A 14 -1.165 -2.445 0.206 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.617 -3.570 2.867 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.875 -5.549 1.537 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.015 -4.845 0.181 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.057 -4.771 1.669 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.159 -5.711 2.843 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.764 -7.462 1.071 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.776 -6.539 -0.021 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.863 -7.275 2.692 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.787 -8.509 1.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.914 -7.380 1.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.085 -7.075 -0.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.159 -5.879 1.188 1.00 0.00 H new ATOM 181 N CYS A 15 1.538 -2.357 2.874 1.00 0.00 N ATOM 182 CA CYS A 15 2.750 -1.549 2.923 1.00 0.00 C ATOM 183 C CYS A 15 3.921 -2.287 2.279 1.00 0.00 C ATOM 184 O CYS A 15 3.972 -3.516 2.284 1.00 0.00 O ATOM 185 CB CYS A 15 3.092 -1.192 4.371 1.00 0.00 C ATOM 186 SG CYS A 15 4.327 0.137 4.536 1.00 0.00 S ATOM 0 H CYS A 15 1.211 -2.681 3.784 1.00 0.00 H new ATOM 0 HA CYS A 15 2.569 -0.632 2.363 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.179 -0.891 4.885 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.464 -2.084 4.876 1.00 0.00 H new ATOM 191 N ASN A 16 4.861 -1.526 1.727 1.00 0.00 N ATOM 192 CA ASN A 16 6.031 -2.107 1.079 1.00 0.00 C ATOM 193 C ASN A 16 7.281 -1.902 1.929 1.00 0.00 C ATOM 194 O ASN A 16 8.196 -2.724 1.912 1.00 0.00 O ATOM 195 CB ASN A 16 6.234 -1.486 -0.305 1.00 0.00 C ATOM 196 CG ASN A 16 5.886 -0.010 -0.333 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.723 0.367 -0.192 1.00 0.00 O ATOM 198 ND2 ASN A 16 6.896 0.832 -0.517 1.00 0.00 N ATOM 0 H ASN A 16 4.835 -0.506 1.716 1.00 0.00 H new ATOM 0 HA ASN A 16 5.860 -3.178 0.968 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.272 -1.618 -0.611 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.618 -2.016 -1.032 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.723 1.837 -0.546 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.844 0.474 -0.629 1.00 0.00 H new ATOM 205 N GLU A 17 7.311 -0.800 2.672 1.00 0.00 N ATOM 206 CA GLU A 17 8.449 -0.488 3.529 1.00 0.00 C ATOM 207 C GLU A 17 8.613 -1.541 4.621 1.00 0.00 C ATOM 208 O GLU A 17 9.723 -1.995 4.899 1.00 0.00 O ATOM 209 CB GLU A 17 8.276 0.895 4.160 1.00 0.00 C ATOM 210 CG GLU A 17 8.588 2.041 3.212 1.00 0.00 C ATOM 211 CD GLU A 17 7.780 3.287 3.516 1.00 0.00 C ATOM 212 OE1 GLU A 17 6.535 3.195 3.545 1.00 0.00 O ATOM 213 OE2 GLU A 17 8.393 4.355 3.726 1.00 0.00 O ATOM 0 H GLU A 17 6.561 -0.109 2.698 1.00 0.00 H new ATOM 0 HA GLU A 17 9.347 -0.488 2.911 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.250 0.997 4.515 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.924 0.970 5.033 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.650 2.278 3.272 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.389 1.725 2.188 1.00 0.00 H new ATOM 220 N CYS A 18 7.500 -1.924 5.237 1.00 0.00 N ATOM 221 CA CYS A 18 7.518 -2.922 6.300 1.00 0.00 C ATOM 222 C CYS A 18 6.841 -4.212 5.846 1.00 0.00 C ATOM 223 O CYS A 18 7.324 -5.309 6.121 1.00 0.00 O ATOM 224 CB CYS A 18 6.821 -2.380 7.549 1.00 0.00 C ATOM 225 SG CYS A 18 5.055 -2.000 7.310 1.00 0.00 S ATOM 0 H CYS A 18 6.573 -1.558 5.018 1.00 0.00 H new ATOM 0 HA CYS A 18 8.558 -3.143 6.540 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.919 -3.110 8.352 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.335 -1.476 7.875 1.00 0.00 H new ATOM 230 N GLY A 19 5.718 -4.071 5.147 1.00 0.00 N ATOM 231 CA GLY A 19 4.993 -5.232 4.666 1.00 0.00 C ATOM 232 C GLY A 19 3.593 -5.321 5.241 1.00 0.00 C ATOM 233 O GLY A 19 2.685 -5.855 4.604 1.00 0.00 O ATOM 0 H GLY A 19 5.298 -3.173 4.906 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.934 -5.195 3.578 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.547 -6.135 4.924 1.00 0.00 H new ATOM 237 N LYS A 20 3.417 -4.797 6.449 1.00 0.00 N ATOM 238 CA LYS A 20 2.118 -4.819 7.111 1.00 0.00 C ATOM 239 C LYS A 20 0.998 -4.510 6.123 1.00 0.00 C ATOM 240 O LYS A 20 1.206 -3.808 5.133 1.00 0.00 O ATOM 241 CB LYS A 20 2.091 -3.809 8.260 1.00 0.00 C ATOM 242 CG LYS A 20 2.622 -4.364 9.571 1.00 0.00 C ATOM 243 CD LYS A 20 3.077 -3.254 10.503 1.00 0.00 C ATOM 244 CE LYS A 20 3.759 -3.812 11.743 1.00 0.00 C ATOM 245 NZ LYS A 20 2.772 -4.244 12.772 1.00 0.00 N ATOM 0 H LYS A 20 4.158 -4.352 6.990 1.00 0.00 H new ATOM 0 HA LYS A 20 1.960 -5.820 7.511 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.681 -2.936 7.979 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.067 -3.467 8.408 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.846 -4.954 10.058 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.456 -5.037 9.371 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.764 -2.593 9.975 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.219 -2.651 10.799 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.386 -4.659 11.463 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.418 -3.054 12.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.276 -4.618 13.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.190 -3.431 13.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.159 -4.985 12.376 1.00 0.00 H new ATOM 259 N VAL A 21 -0.190 -5.039 6.398 1.00 0.00 N ATOM 260 CA VAL A 21 -1.344 -4.817 5.534 1.00 0.00 C ATOM 261 C VAL A 21 -2.452 -4.078 6.276 1.00 0.00 C ATOM 262 O VAL A 21 -2.615 -4.234 7.486 1.00 0.00 O ATOM 263 CB VAL A 21 -1.902 -6.146 4.991 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.004 -5.887 3.975 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.787 -6.982 4.380 1.00 0.00 C ATOM 0 H VAL A 21 -0.379 -5.624 7.212 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.001 -4.207 4.698 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.331 -6.706 5.822 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.386 -6.837 3.602 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.813 -5.332 4.449 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.604 -5.306 3.144 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.199 -7.917 4.001 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.326 -6.431 3.560 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.036 -7.198 5.140 1.00 0.00 H new ATOM 275 N PHE A 22 -3.212 -3.273 5.542 1.00 0.00 N ATOM 276 CA PHE A 22 -4.306 -2.508 6.130 1.00 0.00 C ATOM 277 C PHE A 22 -5.589 -2.684 5.321 1.00 0.00 C ATOM 278 O PHE A 22 -5.584 -3.302 4.257 1.00 0.00 O ATOM 279 CB PHE A 22 -3.937 -1.026 6.207 1.00 0.00 C ATOM 280 CG PHE A 22 -2.675 -0.761 6.977 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.444 -1.145 6.470 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.720 -0.129 8.210 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.281 -0.903 7.177 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.560 0.116 8.920 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.340 -0.273 8.404 1.00 0.00 C ATOM 0 H PHE A 22 -3.091 -3.133 4.539 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.479 -2.884 7.138 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.825 -0.635 5.196 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.758 -0.479 6.671 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.392 -1.639 5.511 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.672 0.175 8.620 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.672 -1.206 6.770 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.608 0.612 9.878 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.567 -0.085 8.959 1.00 0.00 H new ATOM 295 N ARG A 23 -6.684 -2.135 5.835 1.00 0.00 N ATOM 296 CA ARG A 23 -7.975 -2.232 5.163 1.00 0.00 C ATOM 297 C ARG A 23 -8.149 -1.099 4.155 1.00 0.00 C ATOM 298 O ARG A 23 -8.364 -1.339 2.967 1.00 0.00 O ATOM 299 CB ARG A 23 -9.111 -2.197 6.187 1.00 0.00 C ATOM 300 CG ARG A 23 -8.918 -3.163 7.344 1.00 0.00 C ATOM 301 CD ARG A 23 -10.013 -3.008 8.388 1.00 0.00 C ATOM 302 NE ARG A 23 -9.659 -2.029 9.411 1.00 0.00 N ATOM 303 CZ ARG A 23 -10.211 -1.996 10.619 1.00 0.00 C ATOM 304 NH1 ARG A 23 -11.136 -2.885 10.953 1.00 0.00 N ATOM 305 NH2 ARG A 23 -9.836 -1.074 11.496 1.00 0.00 N ATOM 0 H ARG A 23 -6.704 -1.618 6.714 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.008 -3.181 4.627 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.202 -1.185 6.581 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.050 -2.429 5.684 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.914 -4.186 6.968 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.946 -2.989 7.806 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.939 -2.703 7.900 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.203 -3.972 8.859 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.949 -1.332 9.186 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.425 -3.597 10.282 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.558 -2.858 11.881 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.123 -0.390 11.243 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.260 -1.050 12.423 1.00 0.00 H new ATOM 319 N HIS A 24 -8.054 0.136 4.638 1.00 0.00 N ATOM 320 CA HIS A 24 -8.201 1.306 3.780 1.00 0.00 C ATOM 321 C HIS A 24 -6.865 2.020 3.602 1.00 0.00 C ATOM 322 O HIS A 24 -5.904 1.747 4.319 1.00 0.00 O ATOM 323 CB HIS A 24 -9.234 2.269 4.367 1.00 0.00 C ATOM 324 CG HIS A 24 -9.965 3.066 3.332 1.00 0.00 C ATOM 325 ND1 HIS A 24 -10.187 4.423 3.445 1.00 0.00 N ATOM 326 CD2 HIS A 24 -10.526 2.692 2.158 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.854 4.847 2.386 1.00 0.00 C ATOM 328 NE2 HIS A 24 -11.071 3.816 1.590 1.00 0.00 N ATOM 0 H HIS A 24 -7.876 0.352 5.619 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.545 0.968 2.802 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.956 1.701 4.953 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.733 2.952 5.053 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.542 1.694 1.745 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.168 5.864 2.203 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -11.564 3.850 0.698 1.00 0.00 H new ATOM 336 N ASN A 25 -6.813 2.936 2.640 1.00 0.00 N ATOM 337 CA ASN A 25 -5.594 3.689 2.367 1.00 0.00 C ATOM 338 C ASN A 25 -5.297 4.672 3.495 1.00 0.00 C ATOM 339 O ASN A 25 -4.190 4.699 4.034 1.00 0.00 O ATOM 340 CB ASN A 25 -5.721 4.441 1.040 1.00 0.00 C ATOM 341 CG ASN A 25 -4.440 5.157 0.658 1.00 0.00 C ATOM 342 OD1 ASN A 25 -3.418 4.525 0.390 1.00 0.00 O ATOM 343 ND2 ASN A 25 -4.490 6.484 0.630 1.00 0.00 N ATOM 0 H ASN A 25 -7.600 3.175 2.037 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.767 2.982 2.299 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.991 3.738 0.251 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.532 5.166 1.112 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.660 7.020 0.379 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.359 6.967 0.860 1.00 0.00 H new ATOM 350 N SER A 26 -6.294 5.477 3.848 1.00 0.00 N ATOM 351 CA SER A 26 -6.139 6.464 4.910 1.00 0.00 C ATOM 352 C SER A 26 -5.252 5.925 6.029 1.00 0.00 C ATOM 353 O SER A 26 -4.381 6.629 6.540 1.00 0.00 O ATOM 354 CB SER A 26 -7.506 6.858 5.473 1.00 0.00 C ATOM 355 OG SER A 26 -7.371 7.766 6.553 1.00 0.00 O ATOM 0 H SER A 26 -7.217 5.465 3.414 1.00 0.00 H new ATOM 0 HA SER A 26 -5.661 7.346 4.484 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.110 7.311 4.687 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.036 5.966 5.808 1.00 0.00 H new ATOM 0 HG SER A 26 -8.259 8.003 6.894 1.00 0.00 H new ATOM 361 N TYR A 27 -5.481 4.671 6.403 1.00 0.00 N ATOM 362 CA TYR A 27 -4.705 4.036 7.462 1.00 0.00 C ATOM 363 C TYR A 27 -3.313 3.659 6.966 1.00 0.00 C ATOM 364 O TYR A 27 -2.325 3.794 7.690 1.00 0.00 O ATOM 365 CB TYR A 27 -5.430 2.791 7.977 1.00 0.00 C ATOM 366 CG TYR A 27 -6.789 3.084 8.572 1.00 0.00 C ATOM 367 CD1 TYR A 27 -6.942 4.045 9.564 1.00 0.00 C ATOM 368 CD2 TYR A 27 -7.919 2.400 8.142 1.00 0.00 C ATOM 369 CE1 TYR A 27 -8.182 4.315 10.111 1.00 0.00 C ATOM 370 CE2 TYR A 27 -9.163 2.665 8.682 1.00 0.00 C ATOM 371 CZ TYR A 27 -9.289 3.623 9.666 1.00 0.00 C ATOM 372 OH TYR A 27 -10.525 3.890 10.208 1.00 0.00 O ATOM 0 H TYR A 27 -6.197 4.074 5.989 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.599 4.750 8.278 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.547 2.083 7.156 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.810 2.305 8.730 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.077 4.590 9.913 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.824 1.648 7.372 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -8.284 5.064 10.883 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.032 2.125 8.335 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.198 3.318 9.785 1.00 0.00 H new ATOM 382 N LEU A 28 -3.241 3.186 5.727 1.00 0.00 N ATOM 383 CA LEU A 28 -1.970 2.789 5.132 1.00 0.00 C ATOM 384 C LEU A 28 -1.026 3.983 5.017 1.00 0.00 C ATOM 385 O LEU A 28 0.098 3.948 5.518 1.00 0.00 O ATOM 386 CB LEU A 28 -2.201 2.173 3.751 1.00 0.00 C ATOM 387 CG LEU A 28 -0.954 1.975 2.887 1.00 0.00 C ATOM 388 CD1 LEU A 28 0.066 1.112 3.613 1.00 0.00 C ATOM 389 CD2 LEU A 28 -1.326 1.354 1.549 1.00 0.00 C ATOM 0 H LEU A 28 -4.048 3.068 5.115 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.509 2.046 5.782 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.684 1.205 3.883 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.900 2.806 3.205 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.506 2.951 2.699 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.946 0.982 2.984 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.355 1.597 4.545 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.371 0.138 3.831 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.427 1.220 0.947 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.798 0.386 1.716 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.020 2.010 1.024 1.00 0.00 H new ATOM 401 N SER A 29 -1.492 5.038 4.357 1.00 0.00 N ATOM 402 CA SER A 29 -0.689 6.241 4.176 1.00 0.00 C ATOM 403 C SER A 29 -0.269 6.822 5.522 1.00 0.00 C ATOM 404 O SER A 29 0.916 7.047 5.772 1.00 0.00 O ATOM 405 CB SER A 29 -1.472 7.287 3.379 1.00 0.00 C ATOM 406 OG SER A 29 -0.718 8.476 3.219 1.00 0.00 O ATOM 0 H SER A 29 -2.421 5.084 3.939 1.00 0.00 H new ATOM 0 HA SER A 29 0.209 5.968 3.622 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.732 6.883 2.401 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.408 7.512 3.890 1.00 0.00 H new ATOM 0 HG SER A 29 -1.240 9.128 2.705 1.00 0.00 H new ATOM 412 N ARG A 30 -1.249 7.064 6.387 1.00 0.00 N ATOM 413 CA ARG A 30 -0.982 7.619 7.708 1.00 0.00 C ATOM 414 C ARG A 30 -0.023 6.727 8.490 1.00 0.00 C ATOM 415 O ARG A 30 0.547 7.144 9.499 1.00 0.00 O ATOM 416 CB ARG A 30 -2.288 7.788 8.487 1.00 0.00 C ATOM 417 CG ARG A 30 -2.659 6.574 9.325 1.00 0.00 C ATOM 418 CD ARG A 30 -3.965 6.791 10.072 1.00 0.00 C ATOM 419 NE ARG A 30 -3.753 7.409 11.378 1.00 0.00 N ATOM 420 CZ ARG A 30 -3.122 6.809 12.381 1.00 0.00 C ATOM 421 NH1 ARG A 30 -2.644 5.582 12.228 1.00 0.00 N ATOM 422 NH2 ARG A 30 -2.969 7.436 13.540 1.00 0.00 N ATOM 0 H ARG A 30 -2.235 6.884 6.196 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.516 8.595 7.576 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.202 8.657 9.140 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.096 7.995 7.785 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.748 5.699 8.681 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.861 6.365 10.038 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.623 7.422 9.475 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.472 5.835 10.202 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.109 8.353 11.528 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.760 5.097 11.339 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.160 5.123 13.000 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.336 8.380 13.662 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.484 6.974 14.310 1.00 0.00 H new ATOM 436 N HIS A 31 0.151 5.497 8.018 1.00 0.00 N ATOM 437 CA HIS A 31 1.042 4.545 8.672 1.00 0.00 C ATOM 438 C HIS A 31 2.442 4.609 8.070 1.00 0.00 C ATOM 439 O HIS A 31 3.425 4.813 8.782 1.00 0.00 O ATOM 440 CB HIS A 31 0.485 3.126 8.550 1.00 0.00 C ATOM 441 CG HIS A 31 1.545 2.068 8.517 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.147 1.571 9.654 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.108 1.411 7.477 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.036 0.655 9.314 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.031 0.538 7.998 1.00 0.00 N ATOM 0 H HIS A 31 -0.313 5.136 7.185 1.00 0.00 H new ATOM 0 HA HIS A 31 1.107 4.812 9.727 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.183 2.933 9.389 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.115 3.057 7.642 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.938 1.865 10.608 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.875 1.548 6.431 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.661 0.097 9.996 1.00 0.00 H new ATOM 453 N GLN A 32 2.524 4.432 6.755 1.00 0.00 N ATOM 454 CA GLN A 32 3.805 4.468 6.059 1.00 0.00 C ATOM 455 C GLN A 32 4.630 5.672 6.499 1.00 0.00 C ATOM 456 O GLN A 32 5.856 5.600 6.582 1.00 0.00 O ATOM 457 CB GLN A 32 3.585 4.510 4.545 1.00 0.00 C ATOM 458 CG GLN A 32 3.091 3.195 3.965 1.00 0.00 C ATOM 459 CD GLN A 32 2.262 3.385 2.710 1.00 0.00 C ATOM 460 OE1 GLN A 32 1.650 4.434 2.509 1.00 0.00 O ATOM 461 NE2 GLN A 32 2.239 2.368 1.856 1.00 0.00 N ATOM 0 H GLN A 32 1.720 4.262 6.151 1.00 0.00 H new ATOM 0 HA GLN A 32 4.355 3.562 6.314 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.864 5.294 4.313 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.521 4.784 4.058 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.946 2.558 3.738 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.495 2.673 4.714 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.761 1.517 2.063 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.699 2.438 0.994 1.00 0.00 H new ATOM 470 N ARG A 33 3.949 6.779 6.779 1.00 0.00 N ATOM 471 CA ARG A 33 4.620 8.000 7.209 1.00 0.00 C ATOM 472 C ARG A 33 5.646 7.702 8.299 1.00 0.00 C ATOM 473 O ARG A 33 6.682 8.361 8.386 1.00 0.00 O ATOM 474 CB ARG A 33 3.597 9.016 7.720 1.00 0.00 C ATOM 475 CG ARG A 33 3.189 8.794 9.167 1.00 0.00 C ATOM 476 CD ARG A 33 2.401 9.976 9.710 1.00 0.00 C ATOM 477 NE ARG A 33 2.160 9.859 11.146 1.00 0.00 N ATOM 478 CZ ARG A 33 1.186 10.500 11.782 1.00 0.00 C ATOM 479 NH1 ARG A 33 0.366 11.299 11.113 1.00 0.00 N ATOM 480 NH2 ARG A 33 1.030 10.342 13.090 1.00 0.00 N ATOM 0 H ARG A 33 2.934 6.855 6.716 1.00 0.00 H new ATOM 0 HA ARG A 33 5.141 8.421 6.349 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.011 10.019 7.618 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.709 8.973 7.090 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.587 7.888 9.242 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.078 8.637 9.777 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.945 10.898 9.508 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.447 10.047 9.187 1.00 0.00 H new ATOM 0 HE ARG A 33 2.773 9.252 11.690 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.482 11.423 10.107 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.381 11.790 11.604 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.658 9.728 13.608 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.282 10.835 13.578 1.00 0.00 H new ATOM 494 N ILE A 34 5.348 6.707 9.127 1.00 0.00 N ATOM 495 CA ILE A 34 6.244 6.322 10.211 1.00 0.00 C ATOM 496 C ILE A 34 7.652 6.053 9.690 1.00 0.00 C ATOM 497 O ILE A 34 8.641 6.357 10.358 1.00 0.00 O ATOM 498 CB ILE A 34 5.733 5.069 10.946 1.00 0.00 C ATOM 499 CG1 ILE A 34 5.975 3.819 10.098 1.00 0.00 C ATOM 500 CG2 ILE A 34 4.255 5.214 11.275 1.00 0.00 C ATOM 501 CD1 ILE A 34 5.666 2.527 10.823 1.00 0.00 C ATOM 0 H ILE A 34 4.494 6.153 9.068 1.00 0.00 H new ATOM 0 HA ILE A 34 6.271 7.158 10.910 1.00 0.00 H new ATOM 0 HB ILE A 34 6.285 4.964 11.880 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.363 3.876 9.198 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.016 3.805 9.775 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.908 4.320 11.794 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.108 6.085 11.914 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.688 5.341 10.353 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.860 1.683 10.161 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.297 2.447 11.708 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.618 2.519 11.122 1.00 0.00 H new ATOM 513 N HIS A 35 7.736 5.481 8.493 1.00 0.00 N ATOM 514 CA HIS A 35 9.024 5.173 7.881 1.00 0.00 C ATOM 515 C HIS A 35 9.691 6.440 7.354 1.00 0.00 C ATOM 516 O HIS A 35 10.813 6.770 7.738 1.00 0.00 O ATOM 517 CB HIS A 35 8.844 4.166 6.745 1.00 0.00 C ATOM 518 CG HIS A 35 7.982 2.997 7.111 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.319 2.094 8.096 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.790 2.588 6.618 1.00 0.00 C ATOM 521 CE1 HIS A 35 7.371 1.178 8.193 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.432 1.455 7.307 1.00 0.00 N ATOM 0 H HIS A 35 6.928 5.221 7.928 1.00 0.00 H new ATOM 0 HA HIS A 35 9.667 4.736 8.645 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.407 4.674 5.886 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.823 3.802 6.435 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.167 2.127 8.662 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.225 3.064 5.830 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.365 0.345 8.880 1.00 0.00 H new ATOM 530 N THR A 36 8.994 7.146 6.469 1.00 0.00 N ATOM 531 CA THR A 36 9.520 8.375 5.887 1.00 0.00 C ATOM 532 C THR A 36 9.272 9.567 6.804 1.00 0.00 C ATOM 533 O THR A 36 8.924 10.654 6.345 1.00 0.00 O ATOM 534 CB THR A 36 8.888 8.660 4.511 1.00 0.00 C ATOM 535 OG1 THR A 36 9.513 9.801 3.913 1.00 0.00 O ATOM 536 CG2 THR A 36 7.393 8.904 4.642 1.00 0.00 C ATOM 0 H THR A 36 8.064 6.888 6.140 1.00 0.00 H new ATOM 0 HA THR A 36 10.593 8.232 5.763 1.00 0.00 H new ATOM 0 HB THR A 36 9.042 7.787 3.876 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.551 10.532 4.564 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.969 9.103 3.658 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.917 8.022 5.071 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.220 9.762 5.292 1.00 0.00 H new ATOM 544 N GLY A 37 9.454 9.356 8.104 1.00 0.00 N ATOM 545 CA GLY A 37 9.247 10.424 9.065 1.00 0.00 C ATOM 546 C GLY A 37 10.496 10.737 9.864 1.00 0.00 C ATOM 547 O GLY A 37 11.174 11.730 9.603 1.00 0.00 O ATOM 0 H GLY A 37 9.741 8.465 8.509 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.921 11.322 8.540 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.444 10.144 9.747 1.00 0.00 H new ATOM 551 N GLU A 38 10.801 9.887 10.840 1.00 0.00 N ATOM 552 CA GLU A 38 11.976 10.081 11.681 1.00 0.00 C ATOM 553 C GLU A 38 13.150 9.246 11.176 1.00 0.00 C ATOM 554 O GLU A 38 13.854 8.607 11.957 1.00 0.00 O ATOM 555 CB GLU A 38 11.660 9.710 13.132 1.00 0.00 C ATOM 556 CG GLU A 38 12.741 10.125 14.115 1.00 0.00 C ATOM 557 CD GLU A 38 12.732 9.288 15.380 1.00 0.00 C ATOM 558 OE1 GLU A 38 11.875 9.542 16.252 1.00 0.00 O ATOM 559 OE2 GLU A 38 13.581 8.380 15.497 1.00 0.00 O ATOM 0 H GLU A 38 10.251 9.058 11.067 1.00 0.00 H new ATOM 0 HA GLU A 38 12.254 11.134 11.635 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.719 10.178 13.421 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.514 8.632 13.199 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.716 10.040 13.635 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.605 11.174 14.377 1.00 0.00 H new ATOM 566 N LYS A 39 13.353 9.256 9.863 1.00 0.00 N ATOM 567 CA LYS A 39 14.440 8.501 9.251 1.00 0.00 C ATOM 568 C LYS A 39 14.770 9.048 7.866 1.00 0.00 C ATOM 569 O LYS A 39 13.886 9.407 7.087 1.00 0.00 O ATOM 570 CB LYS A 39 14.068 7.020 9.151 1.00 0.00 C ATOM 571 CG LYS A 39 15.125 6.172 8.466 1.00 0.00 C ATOM 572 CD LYS A 39 14.580 4.807 8.079 1.00 0.00 C ATOM 573 CE LYS A 39 14.768 3.794 9.199 1.00 0.00 C ATOM 574 NZ LYS A 39 13.861 2.623 9.046 1.00 0.00 N ATOM 0 H LYS A 39 12.779 9.779 9.202 1.00 0.00 H new ATOM 0 HA LYS A 39 15.322 8.605 9.883 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.894 6.629 10.154 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.129 6.926 8.605 1.00 0.00 H new ATOM 0 HG2 LYS A 39 15.485 6.687 7.575 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.980 6.048 9.130 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.520 4.892 7.838 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.084 4.454 7.179 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.803 3.453 9.210 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.581 4.275 10.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.020 1.956 9.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.872 2.945 9.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.057 2.148 8.142 1.00 0.00 H new ATOM 588 N PRO A 40 16.071 9.112 7.548 1.00 0.00 N ATOM 589 CA PRO A 40 16.547 9.612 6.254 1.00 0.00 C ATOM 590 C PRO A 40 16.213 8.663 5.108 1.00 0.00 C ATOM 591 O PRO A 40 16.158 7.447 5.292 1.00 0.00 O ATOM 592 CB PRO A 40 18.063 9.706 6.446 1.00 0.00 C ATOM 593 CG PRO A 40 18.372 8.712 7.512 1.00 0.00 C ATOM 594 CD PRO A 40 17.179 8.700 8.427 1.00 0.00 C ATOM 0 HA PRO A 40 16.078 10.559 5.985 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.594 9.474 5.523 1.00 0.00 H new ATOM 0 HB3 PRO A 40 18.363 10.711 6.743 1.00 0.00 H new ATOM 0 HG2 PRO A 40 18.546 7.724 7.085 1.00 0.00 H new ATOM 0 HG3 PRO A 40 19.276 8.989 8.054 1.00 0.00 H new ATOM 0 HD2 PRO A 40 17.008 7.711 8.852 1.00 0.00 H new ATOM 0 HD3 PRO A 40 17.306 9.388 9.263 1.00 0.00 H new ATOM 602 N SER A 41 15.992 9.227 3.925 1.00 0.00 N ATOM 603 CA SER A 41 15.660 8.431 2.749 1.00 0.00 C ATOM 604 C SER A 41 16.921 7.870 2.099 1.00 0.00 C ATOM 605 O SER A 41 17.580 8.545 1.309 1.00 0.00 O ATOM 606 CB SER A 41 14.884 9.276 1.737 1.00 0.00 C ATOM 607 OG SER A 41 14.089 8.460 0.894 1.00 0.00 O ATOM 0 H SER A 41 16.037 10.232 3.755 1.00 0.00 H new ATOM 0 HA SER A 41 15.036 7.597 3.070 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.248 9.988 2.264 1.00 0.00 H new ATOM 0 HB3 SER A 41 15.581 9.857 1.133 1.00 0.00 H new ATOM 0 HG SER A 41 13.602 9.024 0.258 1.00 0.00 H new ATOM 613 N GLY A 42 17.252 6.627 2.439 1.00 0.00 N ATOM 614 CA GLY A 42 18.433 5.995 1.880 1.00 0.00 C ATOM 615 C GLY A 42 19.485 5.700 2.932 1.00 0.00 C ATOM 616 O GLY A 42 20.466 6.429 3.081 1.00 0.00 O ATOM 0 H GLY A 42 16.724 6.047 3.091 1.00 0.00 H new ATOM 0 HA2 GLY A 42 18.146 5.066 1.387 1.00 0.00 H new ATOM 0 HA3 GLY A 42 18.860 6.643 1.115 1.00 0.00 H new ATOM 620 N PRO A 43 19.285 4.609 3.685 1.00 0.00 N ATOM 621 CA PRO A 43 20.212 4.195 4.741 1.00 0.00 C ATOM 622 C PRO A 43 21.537 3.686 4.183 1.00 0.00 C ATOM 623 O PRO A 43 22.606 4.028 4.688 1.00 0.00 O ATOM 624 CB PRO A 43 19.462 3.064 5.450 1.00 0.00 C ATOM 625 CG PRO A 43 18.532 2.523 4.419 1.00 0.00 C ATOM 626 CD PRO A 43 18.137 3.694 3.562 1.00 0.00 C ATOM 0 HA PRO A 43 20.479 5.024 5.396 1.00 0.00 H new ATOM 0 HB2 PRO A 43 20.148 2.296 5.806 1.00 0.00 H new ATOM 0 HB3 PRO A 43 18.918 3.433 6.319 1.00 0.00 H new ATOM 0 HG2 PRO A 43 19.017 1.750 3.823 1.00 0.00 H new ATOM 0 HG3 PRO A 43 17.658 2.067 4.883 1.00 0.00 H new ATOM 0 HD2 PRO A 43 17.970 3.396 2.527 1.00 0.00 H new ATOM 0 HD3 PRO A 43 17.215 4.157 3.914 1.00 0.00 H new ATOM 634 N SER A 44 21.459 2.869 3.138 1.00 0.00 N ATOM 635 CA SER A 44 22.653 2.311 2.514 1.00 0.00 C ATOM 636 C SER A 44 23.723 2.011 3.559 1.00 0.00 C ATOM 637 O SER A 44 24.905 2.285 3.349 1.00 0.00 O ATOM 638 CB SER A 44 23.205 3.278 1.465 1.00 0.00 C ATOM 639 OG SER A 44 23.386 4.573 2.010 1.00 0.00 O ATOM 0 H SER A 44 20.582 2.579 2.706 1.00 0.00 H new ATOM 0 HA SER A 44 22.375 1.377 2.026 1.00 0.00 H new ATOM 0 HB2 SER A 44 24.156 2.904 1.086 1.00 0.00 H new ATOM 0 HB3 SER A 44 22.521 3.329 0.618 1.00 0.00 H new ATOM 0 HG SER A 44 23.741 5.172 1.320 1.00 0.00 H new ATOM 645 N SER A 45 23.300 1.446 4.685 1.00 0.00 N ATOM 646 CA SER A 45 24.220 1.112 5.765 1.00 0.00 C ATOM 647 C SER A 45 23.768 -0.149 6.494 1.00 0.00 C ATOM 648 O SER A 45 22.573 -0.383 6.671 1.00 0.00 O ATOM 649 CB SER A 45 24.325 2.276 6.753 1.00 0.00 C ATOM 650 OG SER A 45 23.113 2.448 7.468 1.00 0.00 O ATOM 0 H SER A 45 22.326 1.210 4.873 1.00 0.00 H new ATOM 0 HA SER A 45 25.201 0.926 5.328 1.00 0.00 H new ATOM 0 HB2 SER A 45 25.141 2.091 7.452 1.00 0.00 H new ATOM 0 HB3 SER A 45 24.567 3.193 6.216 1.00 0.00 H new ATOM 0 HG SER A 45 23.206 3.196 8.094 1.00 0.00 H new ATOM 656 N GLY A 46 24.733 -0.961 6.916 1.00 0.00 N ATOM 657 CA GLY A 46 24.415 -2.189 7.621 1.00 0.00 C ATOM 658 C GLY A 46 23.942 -3.286 6.688 1.00 0.00 C ATOM 659 O GLY A 46 22.996 -3.065 5.934 1.00 0.00 O ATOM 0 H GLY A 46 25.730 -0.790 6.782 1.00 0.00 H new ATOM 0 HA2 GLY A 46 25.296 -2.532 8.163 1.00 0.00 H new ATOM 0 HA3 GLY A 46 23.642 -1.989 8.363 1.00 0.00 H new TER 663 GLY A 46 HETATM 664 ZN ZN A 181 4.768 0.279 6.873 1.00 0.00 ZN