USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=16 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+ 177:sc= 0 (180deg=-0.00742) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0131 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0162 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 139:sc= 1.27 (180deg=0.43) 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= -0.0285 X(o=-0.028,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -120:sc= -0.203 (180deg=-1.77) USER MOD Single : A 24 HIS : no HD1:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 25 ASN : amide:sc= -1.69 K(o=-1.7,f=-0.87!) 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= 0 X(o=0,f=-0.16) USER MOD Single : A 36 THR OG1 : rot -120:sc= -0.436 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 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.036 -7.825 22.856 1.00 0.00 N ATOM 2 CA GLY A 1 8.770 -8.097 21.455 1.00 0.00 C ATOM 3 C GLY A 1 8.096 -9.438 21.243 1.00 0.00 C ATOM 4 O GLY A 1 8.476 -10.197 20.352 1.00 0.00 O ATOM 0 H1 GLY A 1 9.542 -6.921 22.944 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.137 -7.770 23.376 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.620 -8.589 23.253 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.138 -7.308 21.048 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.707 -8.073 20.899 1.00 0.00 H new ATOM 8 N SER A 2 7.092 -9.731 22.064 1.00 0.00 N ATOM 9 CA SER A 2 6.367 -10.992 21.965 1.00 0.00 C ATOM 10 C SER A 2 5.505 -11.026 20.707 1.00 0.00 C ATOM 11 O SER A 2 4.305 -10.756 20.755 1.00 0.00 O ATOM 12 CB SER A 2 5.491 -11.199 23.203 1.00 0.00 C ATOM 13 OG SER A 2 4.579 -12.266 23.009 1.00 0.00 O ATOM 0 H SER A 2 6.763 -9.112 22.805 1.00 0.00 H new ATOM 0 HA SER A 2 7.097 -11.799 21.906 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.121 -11.408 24.068 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.943 -10.283 23.422 1.00 0.00 H new ATOM 0 HG SER A 2 4.032 -12.379 23.814 1.00 0.00 H new ATOM 19 N SER A 3 6.127 -11.359 19.580 1.00 0.00 N ATOM 20 CA SER A 3 5.419 -11.425 18.307 1.00 0.00 C ATOM 21 C SER A 3 6.265 -12.129 17.251 1.00 0.00 C ATOM 22 O SER A 3 7.452 -12.381 17.457 1.00 0.00 O ATOM 23 CB SER A 3 5.053 -10.018 17.829 1.00 0.00 C ATOM 24 OG SER A 3 6.210 -9.214 17.678 1.00 0.00 O ATOM 0 H SER A 3 7.120 -11.587 19.523 1.00 0.00 H new ATOM 0 HA SER A 3 4.505 -11.999 18.457 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.523 -10.080 16.879 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.374 -9.553 18.543 1.00 0.00 H new ATOM 0 HG SER A 3 5.950 -8.321 17.370 1.00 0.00 H new ATOM 30 N GLY A 4 5.645 -12.444 16.118 1.00 0.00 N ATOM 31 CA GLY A 4 6.355 -13.116 15.045 1.00 0.00 C ATOM 32 C GLY A 4 5.459 -13.427 13.863 1.00 0.00 C ATOM 33 O GLY A 4 5.512 -12.745 12.839 1.00 0.00 O ATOM 0 H GLY A 4 4.663 -12.246 15.924 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.184 -12.490 14.714 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.787 -14.043 15.424 1.00 0.00 H new ATOM 37 N SER A 5 4.635 -14.461 14.002 1.00 0.00 N ATOM 38 CA SER A 5 3.728 -14.865 12.935 1.00 0.00 C ATOM 39 C SER A 5 3.081 -13.647 12.282 1.00 0.00 C ATOM 40 O SER A 5 2.944 -12.594 12.905 1.00 0.00 O ATOM 41 CB SER A 5 2.647 -15.799 13.481 1.00 0.00 C ATOM 42 OG SER A 5 1.669 -16.080 12.495 1.00 0.00 O ATOM 0 H SER A 5 4.577 -15.034 14.844 1.00 0.00 H new ATOM 0 HA SER A 5 4.309 -15.395 12.180 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.103 -16.729 13.820 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.172 -15.342 14.349 1.00 0.00 H new ATOM 0 HG SER A 5 0.991 -16.680 12.869 1.00 0.00 H new ATOM 48 N SER A 6 2.683 -13.799 11.023 1.00 0.00 N ATOM 49 CA SER A 6 2.053 -12.712 10.283 1.00 0.00 C ATOM 50 C SER A 6 0.663 -13.116 9.802 1.00 0.00 C ATOM 51 O SER A 6 0.519 -14.000 8.959 1.00 0.00 O ATOM 52 CB SER A 6 2.921 -12.308 9.090 1.00 0.00 C ATOM 53 OG SER A 6 2.523 -11.051 8.571 1.00 0.00 O ATOM 0 H SER A 6 2.786 -14.665 10.494 1.00 0.00 H new ATOM 0 HA SER A 6 1.952 -11.859 10.955 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.966 -12.264 9.395 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.848 -13.066 8.310 1.00 0.00 H new ATOM 0 HG SER A 6 3.095 -10.815 7.811 1.00 0.00 H new ATOM 59 N GLY A 7 -0.358 -12.460 10.345 1.00 0.00 N ATOM 60 CA GLY A 7 -1.724 -12.765 9.959 1.00 0.00 C ATOM 61 C GLY A 7 -2.003 -12.437 8.506 1.00 0.00 C ATOM 62 O GLY A 7 -1.308 -11.619 7.901 1.00 0.00 O ATOM 0 H GLY A 7 -0.264 -11.724 11.045 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.920 -13.823 10.133 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.411 -12.205 10.593 1.00 0.00 H new ATOM 66 N THR A 8 -3.023 -13.076 7.942 1.00 0.00 N ATOM 67 CA THR A 8 -3.391 -12.850 6.550 1.00 0.00 C ATOM 68 C THR A 8 -4.373 -11.691 6.422 1.00 0.00 C ATOM 69 O THR A 8 -4.991 -11.277 7.402 1.00 0.00 O ATOM 70 CB THR A 8 -4.017 -14.110 5.922 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.129 -14.549 6.710 1.00 0.00 O ATOM 72 CG2 THR A 8 -2.991 -15.228 5.817 1.00 0.00 C ATOM 0 H THR A 8 -3.609 -13.755 8.428 1.00 0.00 H new ATOM 0 HA THR A 8 -2.473 -12.605 6.016 1.00 0.00 H new ATOM 0 HB THR A 8 -4.360 -13.857 4.919 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.522 -15.349 6.303 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.455 -16.107 5.371 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.159 -14.901 5.193 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.622 -15.478 6.812 1.00 0.00 H new ATOM 80 N GLY A 9 -4.513 -11.171 5.206 1.00 0.00 N ATOM 81 CA GLY A 9 -5.422 -10.065 4.972 1.00 0.00 C ATOM 82 C GLY A 9 -5.893 -9.995 3.533 1.00 0.00 C ATOM 83 O GLY A 9 -7.065 -9.732 3.269 1.00 0.00 O ATOM 0 H GLY A 9 -4.013 -11.497 4.379 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.286 -10.164 5.629 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.927 -9.130 5.235 1.00 0.00 H new ATOM 87 N GLU A 10 -4.975 -10.229 2.600 1.00 0.00 N ATOM 88 CA GLU A 10 -5.303 -10.188 1.180 1.00 0.00 C ATOM 89 C GLU A 10 -6.018 -8.888 0.823 1.00 0.00 C ATOM 90 O GLU A 10 -6.991 -8.888 0.069 1.00 0.00 O ATOM 91 CB GLU A 10 -6.178 -11.385 0.801 1.00 0.00 C ATOM 92 CG GLU A 10 -6.244 -11.641 -0.695 1.00 0.00 C ATOM 93 CD GLU A 10 -4.962 -12.236 -1.243 1.00 0.00 C ATOM 94 OE1 GLU A 10 -3.886 -11.949 -0.679 1.00 0.00 O ATOM 95 OE2 GLU A 10 -5.035 -12.990 -2.236 1.00 0.00 O ATOM 0 H GLU A 10 -4.000 -10.449 2.802 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.371 -10.236 0.617 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.794 -12.276 1.297 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.187 -11.220 1.178 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.073 -12.316 -0.908 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.455 -10.704 -1.211 1.00 0.00 H new ATOM 102 N LYS A 11 -5.530 -7.781 1.373 1.00 0.00 N ATOM 103 CA LYS A 11 -6.120 -6.473 1.114 1.00 0.00 C ATOM 104 C LYS A 11 -5.413 -5.777 -0.044 1.00 0.00 C ATOM 105 O LYS A 11 -4.230 -5.999 -0.305 1.00 0.00 O ATOM 106 CB LYS A 11 -6.047 -5.601 2.369 1.00 0.00 C ATOM 107 CG LYS A 11 -6.584 -6.282 3.616 1.00 0.00 C ATOM 108 CD LYS A 11 -8.072 -6.031 3.792 1.00 0.00 C ATOM 109 CE LYS A 11 -8.904 -7.097 3.095 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.198 -8.246 3.995 1.00 0.00 N ATOM 0 H LYS A 11 -4.727 -7.764 2.001 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.165 -6.621 0.842 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.010 -5.313 2.541 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.609 -4.683 2.196 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.400 -7.355 3.554 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.047 -5.917 4.491 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.316 -6.014 4.854 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.326 -5.050 3.391 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.840 -6.658 2.748 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.373 -7.453 2.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.182 -8.552 3.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.556 -9.034 3.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.061 -7.956 4.984 1.00 0.00 H new ATOM 124 N PRO A 12 -6.151 -4.912 -0.756 1.00 0.00 N ATOM 125 CA PRO A 12 -5.614 -4.164 -1.896 1.00 0.00 C ATOM 126 C PRO A 12 -4.605 -3.103 -1.470 1.00 0.00 C ATOM 127 O PRO A 12 -3.986 -2.449 -2.309 1.00 0.00 O ATOM 128 CB PRO A 12 -6.855 -3.507 -2.505 1.00 0.00 C ATOM 129 CG PRO A 12 -7.821 -3.401 -1.376 1.00 0.00 C ATOM 130 CD PRO A 12 -7.567 -4.598 -0.501 1.00 0.00 C ATOM 0 HA PRO A 12 -5.073 -4.809 -2.588 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.621 -2.526 -2.919 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.262 -4.107 -3.319 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.674 -2.474 -0.822 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.848 -3.395 -1.740 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.746 -4.372 0.550 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.217 -5.433 -0.763 1.00 0.00 H new ATOM 138 N TYR A 13 -4.443 -2.938 -0.162 1.00 0.00 N ATOM 139 CA TYR A 13 -3.510 -1.955 0.375 1.00 0.00 C ATOM 140 C TYR A 13 -2.526 -2.609 1.340 1.00 0.00 C ATOM 141 O TYR A 13 -2.871 -2.927 2.479 1.00 0.00 O ATOM 142 CB TYR A 13 -4.270 -0.835 1.086 1.00 0.00 C ATOM 143 CG TYR A 13 -5.279 -0.133 0.205 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.901 0.928 -0.609 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.610 -0.531 0.186 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.819 1.572 -1.415 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.535 0.106 -0.618 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.135 1.157 -1.417 1.00 0.00 C ATOM 149 OH TYR A 13 -8.053 1.795 -2.219 1.00 0.00 O ATOM 0 H TYR A 13 -4.946 -3.473 0.546 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.948 -1.532 -0.458 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.784 -1.250 1.953 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.555 -0.102 1.460 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.872 1.255 -0.611 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.927 -1.353 0.811 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.509 2.396 -2.040 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.566 -0.217 -0.621 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.933 1.380 -2.103 1.00 0.00 H new ATOM 159 N LYS A 14 -1.296 -2.807 0.877 1.00 0.00 N ATOM 160 CA LYS A 14 -0.259 -3.421 1.697 1.00 0.00 C ATOM 161 C LYS A 14 1.031 -2.609 1.640 1.00 0.00 C ATOM 162 O LYS A 14 1.471 -2.198 0.566 1.00 0.00 O ATOM 163 CB LYS A 14 0.007 -4.854 1.231 1.00 0.00 C ATOM 164 CG LYS A 14 1.260 -5.467 1.832 1.00 0.00 C ATOM 165 CD LYS A 14 1.737 -6.664 1.027 1.00 0.00 C ATOM 166 CE LYS A 14 2.526 -7.637 1.890 1.00 0.00 C ATOM 167 NZ LYS A 14 2.743 -8.939 1.200 1.00 0.00 N ATOM 0 H LYS A 14 -0.993 -2.551 -0.063 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.610 -3.440 2.729 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.851 -5.476 1.488 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.093 -4.864 0.144 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.050 -4.717 1.872 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.059 -5.774 2.858 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.879 -7.176 0.591 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.359 -6.323 0.200 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.490 -7.197 2.146 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.994 -7.806 2.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.284 -9.575 1.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.824 -9.372 0.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.273 -8.781 0.319 1.00 0.00 H new ATOM 181 N CYS A 15 1.635 -2.383 2.802 1.00 0.00 N ATOM 182 CA CYS A 15 2.875 -1.621 2.884 1.00 0.00 C ATOM 183 C CYS A 15 4.043 -2.421 2.314 1.00 0.00 C ATOM 184 O CYS A 15 4.015 -3.651 2.292 1.00 0.00 O ATOM 185 CB CYS A 15 3.167 -1.237 4.336 1.00 0.00 C ATOM 186 SG CYS A 15 4.543 -0.059 4.532 1.00 0.00 S ATOM 0 H CYS A 15 1.285 -2.717 3.700 1.00 0.00 H new ATOM 0 HA CYS A 15 2.755 -0.714 2.292 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.267 -0.804 4.774 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.394 -2.141 4.901 1.00 0.00 H new ATOM 191 N ASN A 16 5.069 -1.712 1.854 1.00 0.00 N ATOM 192 CA ASN A 16 6.247 -2.355 1.283 1.00 0.00 C ATOM 193 C ASN A 16 7.462 -2.166 2.186 1.00 0.00 C ATOM 194 O ASN A 16 8.301 -3.058 2.309 1.00 0.00 O ATOM 195 CB ASN A 16 6.539 -1.789 -0.109 1.00 0.00 C ATOM 196 CG ASN A 16 5.384 -1.995 -1.070 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.868 -1.040 -1.651 1.00 0.00 O ATOM 198 ND2 ASN A 16 4.973 -3.246 -1.242 1.00 0.00 N ATOM 0 H ASN A 16 5.108 -0.693 1.865 1.00 0.00 H new ATOM 0 HA ASN A 16 6.042 -3.422 1.198 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.755 -0.724 -0.027 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.433 -2.265 -0.512 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.200 -3.446 -1.877 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.430 -4.007 -0.739 1.00 0.00 H new ATOM 205 N GLU A 17 7.548 -0.998 2.816 1.00 0.00 N ATOM 206 CA GLU A 17 8.660 -0.692 3.708 1.00 0.00 C ATOM 207 C GLU A 17 8.786 -1.748 4.802 1.00 0.00 C ATOM 208 O GLU A 17 9.867 -2.289 5.038 1.00 0.00 O ATOM 209 CB GLU A 17 8.474 0.691 4.336 1.00 0.00 C ATOM 210 CG GLU A 17 8.558 1.831 3.335 1.00 0.00 C ATOM 211 CD GLU A 17 7.335 1.916 2.443 1.00 0.00 C ATOM 212 OE1 GLU A 17 6.228 1.595 2.924 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.484 2.303 1.266 1.00 0.00 O ATOM 0 H GLU A 17 6.861 -0.249 2.725 1.00 0.00 H new ATOM 0 HA GLU A 17 9.577 -0.694 3.118 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.505 0.727 4.834 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.233 0.837 5.104 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.678 2.772 3.871 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.446 1.701 2.716 1.00 0.00 H new ATOM 220 N CYS A 18 7.674 -2.035 5.469 1.00 0.00 N ATOM 221 CA CYS A 18 7.657 -3.024 6.540 1.00 0.00 C ATOM 222 C CYS A 18 7.098 -4.354 6.044 1.00 0.00 C ATOM 223 O CYS A 18 7.578 -5.422 6.422 1.00 0.00 O ATOM 224 CB CYS A 18 6.826 -2.517 7.719 1.00 0.00 C ATOM 225 SG CYS A 18 5.074 -2.217 7.319 1.00 0.00 S ATOM 0 H CYS A 18 6.771 -1.596 5.287 1.00 0.00 H new ATOM 0 HA CYS A 18 8.684 -3.182 6.870 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.883 -3.244 8.529 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.267 -1.591 8.089 1.00 0.00 H new ATOM 230 N GLY A 19 6.078 -4.281 5.193 1.00 0.00 N ATOM 231 CA GLY A 19 5.470 -5.485 4.658 1.00 0.00 C ATOM 232 C GLY A 19 4.174 -5.840 5.360 1.00 0.00 C ATOM 233 O GLY A 19 3.808 -7.012 5.448 1.00 0.00 O ATOM 0 H GLY A 19 5.662 -3.409 4.865 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.278 -5.349 3.594 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.170 -6.315 4.752 1.00 0.00 H new ATOM 237 N LYS A 20 3.478 -4.826 5.863 1.00 0.00 N ATOM 238 CA LYS A 20 2.215 -5.036 6.561 1.00 0.00 C ATOM 239 C LYS A 20 1.031 -4.799 5.629 1.00 0.00 C ATOM 240 O LYS A 20 1.200 -4.331 4.502 1.00 0.00 O ATOM 241 CB LYS A 20 2.118 -4.106 7.773 1.00 0.00 C ATOM 242 CG LYS A 20 2.692 -4.704 9.046 1.00 0.00 C ATOM 243 CD LYS A 20 3.136 -3.624 10.018 1.00 0.00 C ATOM 244 CE LYS A 20 4.152 -4.156 11.016 1.00 0.00 C ATOM 245 NZ LYS A 20 5.416 -4.577 10.350 1.00 0.00 N ATOM 0 H LYS A 20 3.767 -3.850 5.800 1.00 0.00 H new ATOM 0 HA LYS A 20 2.185 -6.071 6.901 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.642 -3.176 7.550 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.072 -3.850 7.941 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.943 -5.337 9.522 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.540 -5.343 8.799 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.570 -2.791 9.465 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.269 -3.235 10.552 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.371 -3.387 11.757 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.725 -5.003 11.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.584 -5.587 10.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.339 -4.417 9.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.210 -4.021 10.728 1.00 0.00 H new ATOM 259 N VAL A 21 -0.166 -5.122 6.106 1.00 0.00 N ATOM 260 CA VAL A 21 -1.378 -4.942 5.316 1.00 0.00 C ATOM 261 C VAL A 21 -2.456 -4.223 6.119 1.00 0.00 C ATOM 262 O VAL A 21 -2.469 -4.277 7.349 1.00 0.00 O ATOM 263 CB VAL A 21 -1.934 -6.292 4.825 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.988 -6.076 3.749 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.809 -7.176 4.310 1.00 0.00 C ATOM 0 H VAL A 21 -0.323 -5.510 7.036 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.106 -4.334 4.453 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.407 -6.798 5.667 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.369 -7.041 3.414 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.807 -5.483 4.156 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.543 -5.549 2.905 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.220 -8.126 3.967 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.306 -6.678 3.481 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.094 -7.359 5.112 1.00 0.00 H new ATOM 275 N PHE A 22 -3.360 -3.549 5.416 1.00 0.00 N ATOM 276 CA PHE A 22 -4.443 -2.818 6.063 1.00 0.00 C ATOM 277 C PHE A 22 -5.761 -3.032 5.325 1.00 0.00 C ATOM 278 O PHE A 22 -5.796 -3.651 4.262 1.00 0.00 O ATOM 279 CB PHE A 22 -4.115 -1.324 6.121 1.00 0.00 C ATOM 280 CG PHE A 22 -2.800 -1.025 6.784 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.608 -1.211 6.104 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.757 -0.557 8.087 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.397 -0.936 6.710 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.549 -0.280 8.699 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.368 -0.471 8.010 1.00 0.00 C ATOM 0 H PHE A 22 -3.364 -3.494 4.397 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.549 -3.200 7.078 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.101 -0.923 5.107 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.910 -0.806 6.658 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.625 -1.575 5.088 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.678 -0.407 8.631 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.525 -1.084 6.168 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.529 0.085 9.715 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.577 -0.257 8.487 1.00 0.00 H new ATOM 295 N ARG A 23 -6.843 -2.516 5.898 1.00 0.00 N ATOM 296 CA ARG A 23 -8.165 -2.651 5.297 1.00 0.00 C ATOM 297 C ARG A 23 -8.664 -1.308 4.772 1.00 0.00 C ATOM 298 O ARG A 23 -9.867 -1.101 4.611 1.00 0.00 O ATOM 299 CB ARG A 23 -9.157 -3.213 6.316 1.00 0.00 C ATOM 300 CG ARG A 23 -10.363 -3.889 5.684 1.00 0.00 C ATOM 301 CD ARG A 23 -11.592 -3.782 6.574 1.00 0.00 C ATOM 302 NE ARG A 23 -12.605 -4.775 6.228 1.00 0.00 N ATOM 303 CZ ARG A 23 -13.413 -4.666 5.179 1.00 0.00 C ATOM 304 NH1 ARG A 23 -13.326 -3.614 4.377 1.00 0.00 N ATOM 305 NH2 ARG A 23 -14.310 -5.612 4.931 1.00 0.00 N ATOM 0 H ARG A 23 -6.831 -2.000 6.778 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.086 -3.342 4.458 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.642 -3.931 6.954 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.501 -2.404 6.960 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.572 -3.432 4.717 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.137 -4.939 5.498 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.298 -3.912 7.616 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.018 -2.783 6.485 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.697 -5.597 6.824 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.637 -2.885 4.564 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.948 -3.533 3.572 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.379 -6.423 5.546 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -14.930 -5.528 4.126 1.00 0.00 H new ATOM 319 N HIS A 24 -7.731 -0.399 4.507 1.00 0.00 N ATOM 320 CA HIS A 24 -8.076 0.925 4.000 1.00 0.00 C ATOM 321 C HIS A 24 -6.823 1.692 3.588 1.00 0.00 C ATOM 322 O HIS A 24 -5.731 1.434 4.093 1.00 0.00 O ATOM 323 CB HIS A 24 -8.847 1.714 5.058 1.00 0.00 C ATOM 324 CG HIS A 24 -9.818 2.698 4.481 1.00 0.00 C ATOM 325 ND1 HIS A 24 -9.581 4.056 4.441 1.00 0.00 N ATOM 326 CD2 HIS A 24 -11.035 2.514 3.918 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.610 4.664 3.880 1.00 0.00 C ATOM 328 NE2 HIS A 24 -11.506 3.751 3.552 1.00 0.00 N ATOM 0 H HIS A 24 -6.731 -0.555 4.635 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.708 0.798 3.121 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.387 1.016 5.698 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.137 2.245 5.692 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.542 1.570 3.782 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.703 5.728 3.717 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.402 3.935 3.100 1.00 0.00 H new ATOM 336 N ASN A 25 -6.989 2.636 2.667 1.00 0.00 N ATOM 337 CA ASN A 25 -5.871 3.440 2.187 1.00 0.00 C ATOM 338 C ASN A 25 -5.506 4.523 3.198 1.00 0.00 C ATOM 339 O ASN A 25 -4.367 4.598 3.659 1.00 0.00 O ATOM 340 CB ASN A 25 -6.217 4.079 0.840 1.00 0.00 C ATOM 341 CG ASN A 25 -5.000 4.655 0.144 1.00 0.00 C ATOM 342 OD1 ASN A 25 -4.526 4.110 -0.853 1.00 0.00 O ATOM 343 ND2 ASN A 25 -4.487 5.762 0.668 1.00 0.00 N ATOM 0 H ASN A 25 -7.886 2.863 2.238 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.011 2.783 2.060 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.681 3.333 0.196 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.952 4.869 0.994 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.667 6.195 0.243 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.913 6.179 1.496 1.00 0.00 H new ATOM 350 N SER A 26 -6.481 5.361 3.537 1.00 0.00 N ATOM 351 CA SER A 26 -6.262 6.442 4.491 1.00 0.00 C ATOM 352 C SER A 26 -5.396 5.972 5.656 1.00 0.00 C ATOM 353 O SER A 26 -4.434 6.639 6.038 1.00 0.00 O ATOM 354 CB SER A 26 -7.600 6.968 5.015 1.00 0.00 C ATOM 355 OG SER A 26 -7.412 8.098 5.849 1.00 0.00 O ATOM 0 H SER A 26 -7.430 5.312 3.165 1.00 0.00 H new ATOM 0 HA SER A 26 -5.740 7.248 3.975 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.243 7.234 4.176 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.111 6.182 5.572 1.00 0.00 H new ATOM 0 HG SER A 26 -8.282 8.416 6.170 1.00 0.00 H new ATOM 361 N TYR A 27 -5.745 4.819 6.216 1.00 0.00 N ATOM 362 CA TYR A 27 -5.002 4.259 7.339 1.00 0.00 C ATOM 363 C TYR A 27 -3.564 3.943 6.938 1.00 0.00 C ATOM 364 O TYR A 27 -2.626 4.194 7.696 1.00 0.00 O ATOM 365 CB TYR A 27 -5.690 2.993 7.852 1.00 0.00 C ATOM 366 CG TYR A 27 -7.142 3.200 8.221 1.00 0.00 C ATOM 367 CD1 TYR A 27 -7.580 4.409 8.748 1.00 0.00 C ATOM 368 CD2 TYR A 27 -8.075 2.187 8.042 1.00 0.00 C ATOM 369 CE1 TYR A 27 -8.905 4.602 9.087 1.00 0.00 C ATOM 370 CE2 TYR A 27 -9.403 2.372 8.377 1.00 0.00 C ATOM 371 CZ TYR A 27 -9.813 3.581 8.899 1.00 0.00 C ATOM 372 OH TYR A 27 -11.134 3.769 9.235 1.00 0.00 O ATOM 0 H TYR A 27 -6.537 4.254 5.911 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.983 5.003 8.136 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.625 2.219 7.087 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.151 2.625 8.725 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.872 5.211 8.895 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.757 1.239 7.634 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.228 5.547 9.497 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.116 1.574 8.231 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.641 2.953 9.039 1.00 0.00 H new ATOM 382 N LEU A 28 -3.399 3.392 5.741 1.00 0.00 N ATOM 383 CA LEU A 28 -2.075 3.042 5.236 1.00 0.00 C ATOM 384 C LEU A 28 -1.213 4.287 5.059 1.00 0.00 C ATOM 385 O LEU A 28 -0.080 4.343 5.537 1.00 0.00 O ATOM 386 CB LEU A 28 -2.196 2.298 3.906 1.00 0.00 C ATOM 387 CG LEU A 28 -0.897 2.111 3.121 1.00 0.00 C ATOM 388 CD1 LEU A 28 0.074 1.235 3.896 1.00 0.00 C ATOM 389 CD2 LEU A 28 -1.183 1.511 1.752 1.00 0.00 C ATOM 0 H LEU A 28 -4.164 3.178 5.102 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.595 2.392 5.967 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.624 1.315 4.100 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.904 2.835 3.275 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.437 3.089 2.979 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.992 1.113 3.322 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.304 1.705 4.852 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.377 0.258 4.070 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.247 1.385 1.207 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.666 0.541 1.873 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.841 2.176 1.193 1.00 0.00 H new ATOM 401 N SER A 29 -1.757 5.285 4.371 1.00 0.00 N ATOM 402 CA SER A 29 -1.037 6.530 4.129 1.00 0.00 C ATOM 403 C SER A 29 -0.484 7.099 5.432 1.00 0.00 C ATOM 404 O SER A 29 0.679 7.497 5.504 1.00 0.00 O ATOM 405 CB SER A 29 -1.956 7.554 3.461 1.00 0.00 C ATOM 406 OG SER A 29 -1.221 8.674 2.998 1.00 0.00 O ATOM 0 H SER A 29 -2.695 5.256 3.971 1.00 0.00 H new ATOM 0 HA SER A 29 -0.201 6.314 3.463 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.479 7.088 2.626 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.716 7.882 4.170 1.00 0.00 H new ATOM 0 HG SER A 29 -1.831 9.313 2.574 1.00 0.00 H new ATOM 412 N ARG A 30 -1.326 7.135 6.459 1.00 0.00 N ATOM 413 CA ARG A 30 -0.924 7.657 7.760 1.00 0.00 C ATOM 414 C ARG A 30 0.148 6.773 8.392 1.00 0.00 C ATOM 415 O ARG A 30 1.002 7.252 9.138 1.00 0.00 O ATOM 416 CB ARG A 30 -2.134 7.755 8.690 1.00 0.00 C ATOM 417 CG ARG A 30 -3.201 8.720 8.202 1.00 0.00 C ATOM 418 CD ARG A 30 -4.429 8.693 9.098 1.00 0.00 C ATOM 419 NE ARG A 30 -4.314 9.629 10.214 1.00 0.00 N ATOM 420 CZ ARG A 30 -3.698 9.340 11.354 1.00 0.00 C ATOM 421 NH1 ARG A 30 -3.144 8.149 11.529 1.00 0.00 N ATOM 422 NH2 ARG A 30 -3.635 10.245 12.323 1.00 0.00 N ATOM 0 H ARG A 30 -2.291 6.809 6.416 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.508 8.653 7.612 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.576 6.765 8.803 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.797 8.068 9.678 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.793 9.730 8.172 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.488 8.462 7.182 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.313 8.938 8.509 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.573 7.684 9.485 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.730 10.555 10.112 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.190 7.451 10.787 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.671 7.930 12.406 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.060 11.163 12.192 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.162 10.022 13.199 1.00 0.00 H new ATOM 436 N HIS A 31 0.095 5.479 8.089 1.00 0.00 N ATOM 437 CA HIS A 31 1.061 4.528 8.628 1.00 0.00 C ATOM 438 C HIS A 31 2.437 4.738 8.003 1.00 0.00 C ATOM 439 O HIS A 31 3.433 4.883 8.710 1.00 0.00 O ATOM 440 CB HIS A 31 0.589 3.095 8.380 1.00 0.00 C ATOM 441 CG HIS A 31 1.698 2.088 8.395 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.263 1.609 9.558 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.345 1.469 7.381 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.211 0.739 9.258 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.281 0.636 7.943 1.00 0.00 N ATOM 0 H HIS A 31 -0.606 5.066 7.474 1.00 0.00 H new ATOM 0 HA HIS A 31 1.140 4.697 9.702 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.145 2.826 9.140 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.081 3.050 7.416 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.992 1.883 10.502 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.160 1.605 6.326 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.824 0.203 9.967 1.00 0.00 H new ATOM 453 N GLN A 32 2.482 4.753 6.675 1.00 0.00 N ATOM 454 CA GLN A 32 3.737 4.944 5.956 1.00 0.00 C ATOM 455 C GLN A 32 4.563 6.059 6.589 1.00 0.00 C ATOM 456 O GLN A 32 5.781 6.112 6.424 1.00 0.00 O ATOM 457 CB GLN A 32 3.462 5.268 4.486 1.00 0.00 C ATOM 458 CG GLN A 32 2.779 4.139 3.732 1.00 0.00 C ATOM 459 CD GLN A 32 2.525 4.480 2.277 1.00 0.00 C ATOM 460 OE1 GLN A 32 1.973 5.535 1.962 1.00 0.00 O ATOM 461 NE2 GLN A 32 2.926 3.586 1.380 1.00 0.00 N ATOM 0 H GLN A 32 1.665 4.635 6.075 1.00 0.00 H new ATOM 0 HA GLN A 32 4.306 4.016 6.016 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.839 6.161 4.430 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.404 5.506 3.992 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.397 3.243 3.789 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.832 3.904 4.217 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.379 2.725 1.686 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.781 3.761 0.386 1.00 0.00 H new ATOM 470 N ARG A 33 3.891 6.948 7.314 1.00 0.00 N ATOM 471 CA ARG A 33 4.563 8.062 7.970 1.00 0.00 C ATOM 472 C ARG A 33 5.789 7.581 8.741 1.00 0.00 C ATOM 473 O ARG A 33 6.884 8.122 8.586 1.00 0.00 O ATOM 474 CB ARG A 33 3.600 8.779 8.919 1.00 0.00 C ATOM 475 CG ARG A 33 2.347 9.302 8.235 1.00 0.00 C ATOM 476 CD ARG A 33 2.630 10.574 7.451 1.00 0.00 C ATOM 477 NE ARG A 33 3.350 10.304 6.209 1.00 0.00 N ATOM 478 CZ ARG A 33 3.970 11.240 5.501 1.00 0.00 C ATOM 479 NH1 ARG A 33 3.960 12.501 5.909 1.00 0.00 N ATOM 480 NH2 ARG A 33 4.604 10.916 4.381 1.00 0.00 N ATOM 0 H ARG A 33 2.882 6.918 7.461 1.00 0.00 H new ATOM 0 HA ARG A 33 4.891 8.760 7.199 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.310 8.093 9.715 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.121 9.612 9.390 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.953 8.539 7.563 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.578 9.497 8.982 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.690 11.076 7.223 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.214 11.257 8.067 1.00 0.00 H new ATOM 0 HE ARG A 33 3.378 9.343 5.867 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.475 12.755 6.770 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.438 13.218 5.362 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.615 9.947 4.063 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.080 11.636 3.838 1.00 0.00 H new ATOM 494 N ILE A 34 5.596 6.562 9.571 1.00 0.00 N ATOM 495 CA ILE A 34 6.685 6.007 10.365 1.00 0.00 C ATOM 496 C ILE A 34 7.882 5.656 9.487 1.00 0.00 C ATOM 497 O ILE A 34 9.013 5.572 9.966 1.00 0.00 O ATOM 498 CB ILE A 34 6.239 4.749 11.132 1.00 0.00 C ATOM 499 CG1 ILE A 34 5.984 3.595 10.160 1.00 0.00 C ATOM 500 CG2 ILE A 34 4.992 5.043 11.952 1.00 0.00 C ATOM 501 CD1 ILE A 34 6.005 2.234 10.818 1.00 0.00 C ATOM 0 H ILE A 34 4.696 6.104 9.711 1.00 0.00 H new ATOM 0 HA ILE A 34 6.976 6.775 11.082 1.00 0.00 H new ATOM 0 HB ILE A 34 7.038 4.455 11.813 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.017 3.742 9.680 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.738 3.621 9.373 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.689 4.144 12.489 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.206 5.838 12.667 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.187 5.359 11.289 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.817 1.465 10.069 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.980 2.065 11.274 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.233 2.189 11.586 1.00 0.00 H new ATOM 513 N HIS A 35 7.625 5.454 8.199 1.00 0.00 N ATOM 514 CA HIS A 35 8.681 5.115 7.252 1.00 0.00 C ATOM 515 C HIS A 35 9.257 6.371 6.607 1.00 0.00 C ATOM 516 O HIS A 35 10.461 6.622 6.676 1.00 0.00 O ATOM 517 CB HIS A 35 8.145 4.173 6.174 1.00 0.00 C ATOM 518 CG HIS A 35 7.771 2.819 6.692 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.675 1.965 7.289 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.582 2.173 6.703 1.00 0.00 C ATOM 521 CE1 HIS A 35 8.058 0.852 7.643 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.787 0.952 7.299 1.00 0.00 N ATOM 0 H HIS A 35 6.694 5.519 7.787 1.00 0.00 H new ATOM 0 HA HIS A 35 9.478 4.612 7.800 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.271 4.628 5.707 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.899 4.059 5.395 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.665 2.162 7.434 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.646 2.547 6.315 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.515 0.004 8.131 1.00 0.00 H new ATOM 530 N THR A 36 8.390 7.159 5.979 1.00 0.00 N ATOM 531 CA THR A 36 8.812 8.389 5.320 1.00 0.00 C ATOM 532 C THR A 36 9.440 9.358 6.314 1.00 0.00 C ATOM 533 O THR A 36 10.011 10.376 5.927 1.00 0.00 O ATOM 534 CB THR A 36 7.630 9.084 4.618 1.00 0.00 C ATOM 535 OG1 THR A 36 6.467 9.033 5.452 1.00 0.00 O ATOM 536 CG2 THR A 36 7.331 8.425 3.280 1.00 0.00 C ATOM 0 H THR A 36 7.390 6.967 5.913 1.00 0.00 H new ATOM 0 HA THR A 36 9.554 8.109 4.573 1.00 0.00 H new ATOM 0 HB THR A 36 7.903 10.124 4.439 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.750 8.555 4.985 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.493 8.933 2.803 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.209 8.492 2.637 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.077 7.377 3.439 1.00 0.00 H new ATOM 544 N GLY A 37 9.330 9.034 7.600 1.00 0.00 N ATOM 545 CA GLY A 37 9.893 9.887 8.630 1.00 0.00 C ATOM 546 C GLY A 37 11.356 9.591 8.892 1.00 0.00 C ATOM 547 O GLY A 37 12.230 10.371 8.514 1.00 0.00 O ATOM 0 H GLY A 37 8.861 8.197 7.946 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.784 10.930 8.333 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.328 9.758 9.553 1.00 0.00 H new ATOM 551 N GLU A 38 11.623 8.463 9.542 1.00 0.00 N ATOM 552 CA GLU A 38 12.992 8.069 9.856 1.00 0.00 C ATOM 553 C GLU A 38 13.197 6.576 9.614 1.00 0.00 C ATOM 554 O GLU A 38 12.411 5.747 10.072 1.00 0.00 O ATOM 555 CB GLU A 38 13.324 8.411 11.310 1.00 0.00 C ATOM 556 CG GLU A 38 12.411 7.733 12.318 1.00 0.00 C ATOM 557 CD GLU A 38 12.848 7.967 13.751 1.00 0.00 C ATOM 558 OE1 GLU A 38 13.985 7.580 14.094 1.00 0.00 O ATOM 559 OE2 GLU A 38 12.055 8.537 14.529 1.00 0.00 O ATOM 0 H GLU A 38 10.911 7.806 9.861 1.00 0.00 H new ATOM 0 HA GLU A 38 13.662 8.622 9.198 1.00 0.00 H new ATOM 0 HB2 GLU A 38 14.355 8.124 11.516 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.261 9.491 11.444 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.394 8.103 12.187 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.389 6.662 12.119 1.00 0.00 H new ATOM 566 N LYS A 39 14.259 6.242 8.888 1.00 0.00 N ATOM 567 CA LYS A 39 14.570 4.850 8.584 1.00 0.00 C ATOM 568 C LYS A 39 15.527 4.267 9.619 1.00 0.00 C ATOM 569 O LYS A 39 16.431 4.941 10.113 1.00 0.00 O ATOM 570 CB LYS A 39 15.184 4.737 7.186 1.00 0.00 C ATOM 571 CG LYS A 39 14.167 4.854 6.064 1.00 0.00 C ATOM 572 CD LYS A 39 14.601 4.073 4.835 1.00 0.00 C ATOM 573 CE LYS A 39 13.775 4.450 3.615 1.00 0.00 C ATOM 574 NZ LYS A 39 13.953 3.476 2.502 1.00 0.00 N ATOM 0 H LYS A 39 14.919 6.916 8.499 1.00 0.00 H new ATOM 0 HA LYS A 39 13.640 4.282 8.614 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.937 5.516 7.065 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.698 3.780 7.100 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.200 4.486 6.408 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.033 5.903 5.801 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.655 4.264 4.635 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.501 3.005 5.027 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.721 4.498 3.890 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.062 5.445 3.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.374 3.768 1.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.954 3.448 2.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.656 2.531 2.817 1.00 0.00 H new ATOM 588 N PRO A 40 15.325 2.985 9.956 1.00 0.00 N ATOM 589 CA PRO A 40 16.161 2.283 10.934 1.00 0.00 C ATOM 590 C PRO A 40 17.572 2.027 10.414 1.00 0.00 C ATOM 591 O PRO A 40 17.947 2.510 9.346 1.00 0.00 O ATOM 592 CB PRO A 40 15.422 0.960 11.148 1.00 0.00 C ATOM 593 CG PRO A 40 14.650 0.750 9.892 1.00 0.00 C ATOM 594 CD PRO A 40 14.266 2.121 9.408 1.00 0.00 C ATOM 0 HA PRO A 40 16.296 2.864 11.846 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.119 0.141 11.326 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.762 1.011 12.014 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.251 0.227 9.148 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.766 0.139 10.075 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.232 2.168 8.320 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.281 2.414 9.771 1.00 0.00 H new ATOM 602 N SER A 41 18.349 1.263 11.176 1.00 0.00 N ATOM 603 CA SER A 41 19.720 0.946 10.793 1.00 0.00 C ATOM 604 C SER A 41 19.772 0.388 9.373 1.00 0.00 C ATOM 605 O SER A 41 20.588 0.814 8.557 1.00 0.00 O ATOM 606 CB SER A 41 20.325 -0.062 11.771 1.00 0.00 C ATOM 607 OG SER A 41 20.575 0.537 13.031 1.00 0.00 O ATOM 0 H SER A 41 18.053 0.852 12.061 1.00 0.00 H new ATOM 0 HA SER A 41 20.302 1.867 10.825 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.646 -0.906 11.894 1.00 0.00 H new ATOM 0 HB3 SER A 41 21.255 -0.457 11.362 1.00 0.00 H new ATOM 0 HG SER A 41 20.960 -0.128 13.639 1.00 0.00 H new ATOM 613 N GLY A 42 18.893 -0.568 9.087 1.00 0.00 N ATOM 614 CA GLY A 42 18.855 -1.169 7.767 1.00 0.00 C ATOM 615 C GLY A 42 19.488 -2.546 7.738 1.00 0.00 C ATOM 616 O GLY A 42 20.600 -2.731 7.242 1.00 0.00 O ATOM 0 H GLY A 42 18.207 -0.937 9.746 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.820 -1.241 7.434 1.00 0.00 H new ATOM 0 HA3 GLY A 42 19.372 -0.520 7.061 1.00 0.00 H new ATOM 620 N PRO A 43 18.773 -3.542 8.282 1.00 0.00 N ATOM 621 CA PRO A 43 19.253 -4.926 8.331 1.00 0.00 C ATOM 622 C PRO A 43 19.290 -5.575 6.951 1.00 0.00 C ATOM 623 O PRO A 43 20.247 -6.269 6.607 1.00 0.00 O ATOM 624 CB PRO A 43 18.226 -5.627 9.224 1.00 0.00 C ATOM 625 CG PRO A 43 16.986 -4.813 9.084 1.00 0.00 C ATOM 626 CD PRO A 43 17.441 -3.393 8.892 1.00 0.00 C ATOM 0 HA PRO A 43 20.275 -4.990 8.703 1.00 0.00 H new ATOM 0 HB2 PRO A 43 18.062 -6.657 8.906 1.00 0.00 H new ATOM 0 HB3 PRO A 43 18.561 -5.663 10.261 1.00 0.00 H new ATOM 0 HG2 PRO A 43 16.392 -5.150 8.235 1.00 0.00 H new ATOM 0 HG3 PRO A 43 16.357 -4.905 9.970 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.762 -2.837 8.245 1.00 0.00 H new ATOM 0 HD3 PRO A 43 17.490 -2.855 9.839 1.00 0.00 H new ATOM 634 N SER A 44 18.244 -5.344 6.165 1.00 0.00 N ATOM 635 CA SER A 44 18.156 -5.909 4.824 1.00 0.00 C ATOM 636 C SER A 44 19.212 -5.300 3.907 1.00 0.00 C ATOM 637 O SER A 44 19.826 -4.286 4.237 1.00 0.00 O ATOM 638 CB SER A 44 16.761 -5.676 4.240 1.00 0.00 C ATOM 639 OG SER A 44 15.868 -6.707 4.623 1.00 0.00 O ATOM 0 H SER A 44 17.445 -4.769 6.434 1.00 0.00 H new ATOM 0 HA SER A 44 18.338 -6.981 4.896 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.377 -4.714 4.580 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.822 -5.629 3.153 1.00 0.00 H new ATOM 0 HG SER A 44 14.984 -6.533 4.238 1.00 0.00 H new ATOM 645 N SER A 45 19.418 -5.928 2.754 1.00 0.00 N ATOM 646 CA SER A 45 20.403 -5.451 1.790 1.00 0.00 C ATOM 647 C SER A 45 20.178 -6.089 0.422 1.00 0.00 C ATOM 648 O SER A 45 19.489 -7.101 0.303 1.00 0.00 O ATOM 649 CB SER A 45 21.819 -5.758 2.281 1.00 0.00 C ATOM 650 OG SER A 45 22.752 -4.825 1.763 1.00 0.00 O ATOM 0 H SER A 45 18.916 -6.768 2.465 1.00 0.00 H new ATOM 0 HA SER A 45 20.286 -4.372 1.692 1.00 0.00 H new ATOM 0 HB2 SER A 45 21.843 -5.734 3.370 1.00 0.00 H new ATOM 0 HB3 SER A 45 22.102 -6.766 1.978 1.00 0.00 H new ATOM 0 HG SER A 45 23.649 -5.042 2.093 1.00 0.00 H new ATOM 656 N GLY A 46 20.764 -5.487 -0.609 1.00 0.00 N ATOM 657 CA GLY A 46 20.616 -6.009 -1.955 1.00 0.00 C ATOM 658 C GLY A 46 19.318 -5.573 -2.606 1.00 0.00 C ATOM 659 O GLY A 46 18.523 -4.891 -1.960 1.00 0.00 O ATOM 0 H GLY A 46 21.338 -4.647 -0.536 1.00 0.00 H new ATOM 0 HA2 GLY A 46 21.455 -5.675 -2.565 1.00 0.00 H new ATOM 0 HA3 GLY A 46 20.657 -7.098 -1.926 1.00 0.00 H new TER 663 GLY A 46 HETATM 664 ZN ZN A 181 4.960 0.047 6.827 1.00 0.00 ZN