USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 279 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0154 USER MOD Single : A 3 SER OG : rot 180:sc= -0.277 USER MOD Single : A 5 SER OG : rot 40:sc= 1.14 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 ASN : amide:sc= -6.03! C(o=-6!,f=-3.9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 154:sc= -0.163 (180deg=-0.627) USER MOD Single : A 27 GLN : amide:sc= -1.03 K(o=-1,f=-2.3!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0376 K(o=-0.038,f=-1.5) USER MOD Single : A 33 LYS NZ :NH3+ -152:sc= -0.191 (180deg=-1.21) USER MOD Single : A 34 THR OG1 : rot -57:sc= 1.3 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.849 K(o=-0.85,f=-0.27) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 23:sc= 0.212 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 28.095 -3.269 18.430 1.00 0.00 N ATOM 2 CA GLY A 1 27.086 -3.605 17.443 1.00 0.00 C ATOM 3 C GLY A 1 26.091 -2.483 17.226 1.00 0.00 C ATOM 4 O GLY A 1 25.052 -2.431 17.884 1.00 0.00 O ATOM 0 H1 GLY A 1 28.751 -4.068 18.542 1.00 0.00 H new ATOM 0 H2 GLY A 1 28.623 -2.430 18.115 1.00 0.00 H new ATOM 0 H3 GLY A 1 27.636 -3.068 19.341 1.00 0.00 H new ATOM 0 HA2 GLY A 1 27.573 -3.843 16.497 1.00 0.00 H new ATOM 0 HA3 GLY A 1 26.554 -4.501 17.762 1.00 0.00 H new ATOM 8 N SER A 2 26.408 -1.582 16.302 1.00 0.00 N ATOM 9 CA SER A 2 25.536 -0.452 16.004 1.00 0.00 C ATOM 10 C SER A 2 24.620 -0.769 14.826 1.00 0.00 C ATOM 11 O SER A 2 24.054 0.131 14.206 1.00 0.00 O ATOM 12 CB SER A 2 26.368 0.794 15.697 1.00 0.00 C ATOM 13 OG SER A 2 27.527 0.463 14.953 1.00 0.00 O ATOM 0 H SER A 2 27.263 -1.613 15.746 1.00 0.00 H new ATOM 0 HA SER A 2 24.918 -0.260 16.881 1.00 0.00 H new ATOM 0 HB2 SER A 2 25.765 1.509 15.137 1.00 0.00 H new ATOM 0 HB3 SER A 2 26.657 1.281 16.629 1.00 0.00 H new ATOM 0 HG SER A 2 28.041 1.277 14.768 1.00 0.00 H new ATOM 19 N SER A 3 24.479 -2.056 14.523 1.00 0.00 N ATOM 20 CA SER A 3 23.635 -2.493 13.417 1.00 0.00 C ATOM 21 C SER A 3 23.186 -3.937 13.615 1.00 0.00 C ATOM 22 O SER A 3 24.008 -4.838 13.780 1.00 0.00 O ATOM 23 CB SER A 3 24.385 -2.356 12.091 1.00 0.00 C ATOM 24 OG SER A 3 24.817 -1.023 11.884 1.00 0.00 O ATOM 0 H SER A 3 24.938 -2.814 15.028 1.00 0.00 H new ATOM 0 HA SER A 3 22.751 -1.856 13.393 1.00 0.00 H new ATOM 0 HB2 SER A 3 25.245 -3.025 12.086 1.00 0.00 H new ATOM 0 HB3 SER A 3 23.737 -2.663 11.270 1.00 0.00 H new ATOM 0 HG SER A 3 25.295 -0.963 11.031 1.00 0.00 H new ATOM 30 N GLY A 4 21.874 -4.150 13.596 1.00 0.00 N ATOM 31 CA GLY A 4 21.336 -5.487 13.774 1.00 0.00 C ATOM 32 C GLY A 4 21.030 -6.169 12.455 1.00 0.00 C ATOM 33 O GLY A 4 20.871 -5.508 11.429 1.00 0.00 O ATOM 0 H GLY A 4 21.174 -3.421 13.461 1.00 0.00 H new ATOM 0 HA2 GLY A 4 22.050 -6.091 14.335 1.00 0.00 H new ATOM 0 HA3 GLY A 4 20.426 -5.433 14.371 1.00 0.00 H new ATOM 37 N SER A 5 20.948 -7.495 12.482 1.00 0.00 N ATOM 38 CA SER A 5 20.664 -8.268 11.278 1.00 0.00 C ATOM 39 C SER A 5 20.313 -9.711 11.629 1.00 0.00 C ATOM 40 O SER A 5 21.180 -10.497 12.010 1.00 0.00 O ATOM 41 CB SER A 5 21.865 -8.238 10.332 1.00 0.00 C ATOM 42 OG SER A 5 21.798 -7.127 9.456 1.00 0.00 O ATOM 0 H SER A 5 21.074 -8.057 13.324 1.00 0.00 H new ATOM 0 HA SER A 5 19.807 -7.816 10.779 1.00 0.00 H new ATOM 0 HB2 SER A 5 22.787 -8.193 10.912 1.00 0.00 H new ATOM 0 HB3 SER A 5 21.898 -9.160 9.752 1.00 0.00 H new ATOM 0 HG SER A 5 21.467 -6.345 9.945 1.00 0.00 H new ATOM 48 N SER A 6 19.035 -10.051 11.497 1.00 0.00 N ATOM 49 CA SER A 6 18.568 -11.398 11.803 1.00 0.00 C ATOM 50 C SER A 6 18.237 -12.162 10.525 1.00 0.00 C ATOM 51 O SER A 6 18.306 -13.390 10.487 1.00 0.00 O ATOM 52 CB SER A 6 17.336 -11.340 12.709 1.00 0.00 C ATOM 53 OG SER A 6 16.212 -10.833 12.010 1.00 0.00 O ATOM 0 H SER A 6 18.305 -9.413 11.180 1.00 0.00 H new ATOM 0 HA SER A 6 19.369 -11.924 12.323 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.113 -12.337 13.089 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.546 -10.709 13.573 1.00 0.00 H new ATOM 0 HG SER A 6 15.438 -10.808 12.610 1.00 0.00 H new ATOM 59 N GLY A 7 17.877 -11.425 9.479 1.00 0.00 N ATOM 60 CA GLY A 7 17.540 -12.049 8.212 1.00 0.00 C ATOM 61 C GLY A 7 16.706 -11.146 7.325 1.00 0.00 C ATOM 62 O GLY A 7 16.089 -10.193 7.800 1.00 0.00 O ATOM 0 H GLY A 7 17.813 -10.407 9.486 1.00 0.00 H new ATOM 0 HA2 GLY A 7 18.457 -12.321 7.689 1.00 0.00 H new ATOM 0 HA3 GLY A 7 16.994 -12.974 8.400 1.00 0.00 H new ATOM 66 N THR A 8 16.688 -11.445 6.029 1.00 0.00 N ATOM 67 CA THR A 8 15.927 -10.652 5.073 1.00 0.00 C ATOM 68 C THR A 8 14.431 -10.738 5.355 1.00 0.00 C ATOM 69 O THR A 8 13.924 -11.785 5.754 1.00 0.00 O ATOM 70 CB THR A 8 16.192 -11.111 3.626 1.00 0.00 C ATOM 71 OG1 THR A 8 15.752 -12.462 3.452 1.00 0.00 O ATOM 72 CG2 THR A 8 17.671 -11.006 3.288 1.00 0.00 C ATOM 0 H THR A 8 17.192 -12.231 5.618 1.00 0.00 H new ATOM 0 HA THR A 8 16.257 -9.619 5.185 1.00 0.00 H new ATOM 0 HB THR A 8 15.635 -10.459 2.953 1.00 0.00 H new ATOM 0 HG1 THR A 8 15.922 -12.745 2.529 1.00 0.00 H new ATOM 0 HG21 THR A 8 17.834 -11.335 2.262 1.00 0.00 H new ATOM 0 HG22 THR A 8 17.996 -9.971 3.393 1.00 0.00 H new ATOM 0 HG23 THR A 8 18.245 -11.637 3.967 1.00 0.00 H new ATOM 80 N GLY A 9 13.729 -9.629 5.143 1.00 0.00 N ATOM 81 CA GLY A 9 12.297 -9.600 5.380 1.00 0.00 C ATOM 82 C GLY A 9 11.548 -8.836 4.307 1.00 0.00 C ATOM 83 O GLY A 9 11.163 -7.685 4.511 1.00 0.00 O ATOM 0 H GLY A 9 14.126 -8.750 4.811 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.919 -10.621 5.426 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.101 -9.144 6.350 1.00 0.00 H new ATOM 87 N GLU A 10 11.341 -9.477 3.161 1.00 0.00 N ATOM 88 CA GLU A 10 10.634 -8.848 2.051 1.00 0.00 C ATOM 89 C GLU A 10 9.204 -9.371 1.950 1.00 0.00 C ATOM 90 O GLU A 10 8.959 -10.568 2.091 1.00 0.00 O ATOM 91 CB GLU A 10 11.376 -9.100 0.736 1.00 0.00 C ATOM 92 CG GLU A 10 10.883 -8.240 -0.415 1.00 0.00 C ATOM 93 CD GLU A 10 9.624 -8.789 -1.057 1.00 0.00 C ATOM 94 OE1 GLU A 10 9.487 -10.029 -1.127 1.00 0.00 O ATOM 95 OE2 GLU A 10 8.776 -7.981 -1.488 1.00 0.00 O ATOM 0 H GLU A 10 11.652 -10.431 2.977 1.00 0.00 H new ATOM 0 HA GLU A 10 10.597 -7.775 2.239 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.439 -8.915 0.887 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.271 -10.150 0.465 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.691 -7.230 -0.052 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.667 -8.164 -1.168 1.00 0.00 H new ATOM 102 N ASN A 11 8.265 -8.463 1.705 1.00 0.00 N ATOM 103 CA ASN A 11 6.859 -8.832 1.586 1.00 0.00 C ATOM 104 C ASN A 11 6.215 -8.143 0.386 1.00 0.00 C ATOM 105 O ASN A 11 6.575 -7.027 0.013 1.00 0.00 O ATOM 106 CB ASN A 11 6.104 -8.465 2.865 1.00 0.00 C ATOM 107 CG ASN A 11 6.514 -9.325 4.045 1.00 0.00 C ATOM 108 OD1 ASN A 11 5.732 -10.140 4.535 1.00 0.00 O ATOM 109 ND2 ASN A 11 7.746 -9.145 4.507 1.00 0.00 N ATOM 0 H ASN A 11 8.452 -7.467 1.585 1.00 0.00 H new ATOM 0 HA ASN A 11 6.804 -9.910 1.436 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.285 -7.417 3.103 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.033 -8.573 2.695 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.079 -9.694 5.300 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.360 -8.458 4.069 1.00 0.00 H new ATOM 116 N PRO A 12 5.239 -8.823 -0.233 1.00 0.00 N ATOM 117 CA PRO A 12 4.523 -8.296 -1.399 1.00 0.00 C ATOM 118 C PRO A 12 3.614 -7.125 -1.040 1.00 0.00 C ATOM 119 O PRO A 12 3.044 -6.478 -1.918 1.00 0.00 O ATOM 120 CB PRO A 12 3.694 -9.490 -1.876 1.00 0.00 C ATOM 121 CG PRO A 12 3.509 -10.332 -0.662 1.00 0.00 C ATOM 122 CD PRO A 12 4.758 -10.159 0.157 1.00 0.00 C ATOM 0 HA PRO A 12 5.205 -7.905 -2.154 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.736 -9.169 -2.285 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.209 -10.040 -2.664 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.628 -10.019 -0.101 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.361 -11.378 -0.931 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.549 -10.215 1.225 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.494 -10.932 -0.065 1.00 0.00 H new ATOM 130 N TYR A 13 3.485 -6.858 0.255 1.00 0.00 N ATOM 131 CA TYR A 13 2.643 -5.766 0.730 1.00 0.00 C ATOM 132 C TYR A 13 3.373 -4.933 1.779 1.00 0.00 C ATOM 133 O TYR A 13 3.570 -5.374 2.910 1.00 0.00 O ATOM 134 CB TYR A 13 1.341 -6.315 1.314 1.00 0.00 C ATOM 135 CG TYR A 13 0.621 -7.275 0.393 1.00 0.00 C ATOM 136 CD1 TYR A 13 -0.211 -6.807 -0.617 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.774 -8.649 0.533 1.00 0.00 C ATOM 138 CE1 TYR A 13 -0.870 -7.680 -1.460 1.00 0.00 C ATOM 139 CE2 TYR A 13 0.119 -9.529 -0.306 1.00 0.00 C ATOM 140 CZ TYR A 13 -0.703 -9.040 -1.301 1.00 0.00 C ATOM 141 OH TYR A 13 -1.357 -9.913 -2.139 1.00 0.00 O ATOM 0 H TYR A 13 3.953 -7.383 0.994 1.00 0.00 H new ATOM 0 HA TYR A 13 2.410 -5.124 -0.120 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.560 -6.822 2.254 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.678 -5.482 1.547 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.344 -5.743 -0.745 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.416 -9.035 1.311 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.513 -7.300 -2.240 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.249 -10.594 -0.184 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.130 -10.834 -1.893 1.00 0.00 H new ATOM 151 N GLU A 14 3.771 -3.724 1.393 1.00 0.00 N ATOM 152 CA GLU A 14 4.479 -2.828 2.300 1.00 0.00 C ATOM 153 C GLU A 14 3.810 -1.457 2.342 1.00 0.00 C ATOM 154 O GLU A 14 3.594 -0.827 1.307 1.00 0.00 O ATOM 155 CB GLU A 14 5.940 -2.682 1.870 1.00 0.00 C ATOM 156 CG GLU A 14 6.771 -1.832 2.817 1.00 0.00 C ATOM 157 CD GLU A 14 8.230 -1.765 2.412 1.00 0.00 C ATOM 158 OE1 GLU A 14 8.884 -2.827 2.368 1.00 0.00 O ATOM 159 OE2 GLU A 14 8.718 -0.648 2.139 1.00 0.00 O ATOM 0 H GLU A 14 3.615 -3.343 0.460 1.00 0.00 H new ATOM 0 HA GLU A 14 4.444 -3.261 3.300 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.389 -3.673 1.796 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.974 -2.241 0.874 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.360 -0.823 2.849 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.696 -2.239 3.825 1.00 0.00 H new ATOM 166 N CYS A 15 3.484 -1.001 3.547 1.00 0.00 N ATOM 167 CA CYS A 15 2.839 0.294 3.727 1.00 0.00 C ATOM 168 C CYS A 15 3.863 1.424 3.667 1.00 0.00 C ATOM 169 O CYS A 15 4.201 2.025 4.687 1.00 0.00 O ATOM 170 CB CYS A 15 2.095 0.335 5.063 1.00 0.00 C ATOM 171 SG CYS A 15 1.021 1.792 5.270 1.00 0.00 S ATOM 0 H CYS A 15 3.656 -1.510 4.414 1.00 0.00 H new ATOM 0 HA CYS A 15 2.124 0.432 2.916 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.489 -0.566 5.157 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.824 0.316 5.873 1.00 0.00 H new ATOM 176 N CYS A 16 4.352 1.708 2.464 1.00 0.00 N ATOM 177 CA CYS A 16 5.336 2.766 2.269 1.00 0.00 C ATOM 178 C CYS A 16 4.992 3.991 3.111 1.00 0.00 C ATOM 179 O CYS A 16 5.880 4.704 3.578 1.00 0.00 O ATOM 180 CB CYS A 16 5.413 3.153 0.791 1.00 0.00 C ATOM 181 SG CYS A 16 6.580 2.148 -0.181 1.00 0.00 S ATOM 0 H CYS A 16 4.083 1.220 1.610 1.00 0.00 H new ATOM 0 HA CYS A 16 6.307 2.389 2.590 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.420 3.064 0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.702 4.201 0.716 1.00 0.00 H new ATOM 0 HG CYS A 16 6.573 2.549 -1.418 1.00 0.00 H new ATOM 186 N GLU A 17 3.698 4.229 3.299 1.00 0.00 N ATOM 187 CA GLU A 17 3.237 5.368 4.084 1.00 0.00 C ATOM 188 C GLU A 17 4.075 5.533 5.348 1.00 0.00 C ATOM 189 O GLU A 17 4.799 6.517 5.503 1.00 0.00 O ATOM 190 CB GLU A 17 1.762 5.197 4.454 1.00 0.00 C ATOM 191 CG GLU A 17 0.844 5.059 3.252 1.00 0.00 C ATOM 192 CD GLU A 17 0.955 6.230 2.295 1.00 0.00 C ATOM 193 OE1 GLU A 17 0.598 7.358 2.696 1.00 0.00 O ATOM 194 OE2 GLU A 17 1.399 6.020 1.147 1.00 0.00 O ATOM 0 H GLU A 17 2.951 3.649 2.919 1.00 0.00 H new ATOM 0 HA GLU A 17 3.350 6.265 3.476 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.655 4.315 5.085 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.443 6.054 5.047 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.083 4.137 2.721 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.187 4.972 3.595 1.00 0.00 H new ATOM 201 N CYS A 18 3.971 4.563 6.250 1.00 0.00 N ATOM 202 CA CYS A 18 4.717 4.599 7.502 1.00 0.00 C ATOM 203 C CYS A 18 5.938 3.685 7.434 1.00 0.00 C ATOM 204 O CYS A 18 7.023 4.048 7.885 1.00 0.00 O ATOM 205 CB CYS A 18 3.819 4.182 8.668 1.00 0.00 C ATOM 206 SG CYS A 18 3.149 2.494 8.523 1.00 0.00 S ATOM 0 H CYS A 18 3.377 3.742 6.137 1.00 0.00 H new ATOM 0 HA CYS A 18 5.058 5.622 7.663 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.387 4.258 9.595 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.990 4.885 8.744 1.00 0.00 H new ATOM 211 N GLY A 19 5.751 2.498 6.866 1.00 0.00 N ATOM 212 CA GLY A 19 6.844 1.551 6.749 1.00 0.00 C ATOM 213 C GLY A 19 6.529 0.218 7.399 1.00 0.00 C ATOM 214 O GLY A 19 7.426 -0.471 7.885 1.00 0.00 O ATOM 0 H GLY A 19 4.862 2.175 6.485 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.072 1.393 5.695 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.737 1.974 7.209 1.00 0.00 H new ATOM 218 N LYS A 20 5.251 -0.145 7.410 1.00 0.00 N ATOM 219 CA LYS A 20 4.819 -1.404 8.006 1.00 0.00 C ATOM 220 C LYS A 20 4.686 -2.491 6.944 1.00 0.00 C ATOM 221 O LYS A 20 4.582 -2.200 5.753 1.00 0.00 O ATOM 222 CB LYS A 20 3.483 -1.217 8.729 1.00 0.00 C ATOM 223 CG LYS A 20 3.297 -2.150 9.913 1.00 0.00 C ATOM 224 CD LYS A 20 1.860 -2.144 10.407 1.00 0.00 C ATOM 225 CE LYS A 20 1.737 -2.807 11.771 1.00 0.00 C ATOM 226 NZ LYS A 20 1.890 -4.286 11.685 1.00 0.00 N ATOM 0 H LYS A 20 4.496 0.415 7.013 1.00 0.00 H new ATOM 0 HA LYS A 20 5.575 -1.715 8.727 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.407 -0.186 9.074 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.670 -1.376 8.020 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.580 -3.163 9.627 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.962 -1.849 10.722 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.499 -1.117 10.466 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.225 -2.664 9.690 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.495 -2.402 12.441 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.766 -2.567 12.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.800 -4.700 12.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.151 -4.676 11.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.826 -4.516 11.295 1.00 0.00 H new ATOM 240 N VAL A 21 4.691 -3.746 7.385 1.00 0.00 N ATOM 241 CA VAL A 21 4.568 -4.876 6.472 1.00 0.00 C ATOM 242 C VAL A 21 3.380 -5.756 6.844 1.00 0.00 C ATOM 243 O VAL A 21 2.969 -5.806 8.003 1.00 0.00 O ATOM 244 CB VAL A 21 5.847 -5.735 6.468 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.777 -6.792 5.376 1.00 0.00 C ATOM 246 CG2 VAL A 21 7.077 -4.857 6.294 1.00 0.00 C ATOM 0 H VAL A 21 4.779 -4.005 8.368 1.00 0.00 H new ATOM 0 HA VAL A 21 4.413 -4.463 5.475 1.00 0.00 H new ATOM 0 HB VAL A 21 5.925 -6.244 7.428 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.689 -7.389 5.388 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.917 -7.439 5.550 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.675 -6.306 4.406 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.972 -5.480 6.293 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.009 -4.319 5.349 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.133 -4.142 7.115 1.00 0.00 H new ATOM 256 N PHE A 22 2.832 -6.450 5.852 1.00 0.00 N ATOM 257 CA PHE A 22 1.689 -7.329 6.074 1.00 0.00 C ATOM 258 C PHE A 22 1.822 -8.610 5.256 1.00 0.00 C ATOM 259 O PHE A 22 2.752 -8.761 4.464 1.00 0.00 O ATOM 260 CB PHE A 22 0.388 -6.611 5.710 1.00 0.00 C ATOM 261 CG PHE A 22 0.192 -5.316 6.446 1.00 0.00 C ATOM 262 CD1 PHE A 22 0.903 -4.184 6.085 1.00 0.00 C ATOM 263 CD2 PHE A 22 -0.704 -5.232 7.499 1.00 0.00 C ATOM 264 CE1 PHE A 22 0.725 -2.992 6.761 1.00 0.00 C ATOM 265 CE2 PHE A 22 -0.887 -4.042 8.179 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.172 -2.921 7.809 1.00 0.00 C ATOM 0 H PHE A 22 3.161 -6.421 4.887 1.00 0.00 H new ATOM 0 HA PHE A 22 1.666 -7.594 7.131 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.378 -6.415 4.638 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.453 -7.271 5.922 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.605 -4.233 5.266 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.266 -6.106 7.792 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.287 -2.117 6.470 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.588 -3.990 8.999 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.314 -1.990 8.338 1.00 0.00 H new ATOM 276 N SER A 23 0.885 -9.532 5.456 1.00 0.00 N ATOM 277 CA SER A 23 0.899 -10.803 4.741 1.00 0.00 C ATOM 278 C SER A 23 -0.148 -10.813 3.631 1.00 0.00 C ATOM 279 O SER A 23 0.119 -11.261 2.516 1.00 0.00 O ATOM 280 CB SER A 23 0.643 -11.960 5.710 1.00 0.00 C ATOM 281 OG SER A 23 1.813 -12.280 6.443 1.00 0.00 O ATOM 0 H SER A 23 0.107 -9.423 6.107 1.00 0.00 H new ATOM 0 HA SER A 23 1.883 -10.927 4.290 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.159 -11.692 6.398 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.307 -12.836 5.155 1.00 0.00 H new ATOM 0 HG SER A 23 1.623 -13.021 7.056 1.00 0.00 H new ATOM 287 N ARG A 24 -1.339 -10.316 3.945 1.00 0.00 N ATOM 288 CA ARG A 24 -2.427 -10.269 2.976 1.00 0.00 C ATOM 289 C ARG A 24 -2.889 -8.833 2.746 1.00 0.00 C ATOM 290 O ARG A 24 -3.151 -8.094 3.696 1.00 0.00 O ATOM 291 CB ARG A 24 -3.603 -11.123 3.454 1.00 0.00 C ATOM 292 CG ARG A 24 -3.248 -12.587 3.658 1.00 0.00 C ATOM 293 CD ARG A 24 -4.419 -13.369 4.233 1.00 0.00 C ATOM 294 NE ARG A 24 -3.977 -14.495 5.051 1.00 0.00 N ATOM 295 CZ ARG A 24 -3.313 -14.357 6.193 1.00 0.00 C ATOM 296 NH1 ARG A 24 -3.018 -13.148 6.651 1.00 0.00 N ATOM 297 NH2 ARG A 24 -2.945 -15.430 6.882 1.00 0.00 N ATOM 0 H ARG A 24 -1.575 -9.940 4.863 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.056 -10.669 2.033 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.980 -10.715 4.392 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.412 -11.052 2.727 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.948 -13.026 2.706 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.392 -12.665 4.329 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.038 -12.704 4.836 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.044 -13.736 3.419 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.190 -15.439 4.728 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.301 -12.321 6.126 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.508 -13.045 7.528 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.172 -16.362 6.535 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -2.435 -15.323 7.759 1.00 0.00 H new ATOM 311 N LYS A 25 -2.984 -8.443 1.480 1.00 0.00 N ATOM 312 CA LYS A 25 -3.414 -7.096 1.124 1.00 0.00 C ATOM 313 C LYS A 25 -4.508 -6.607 2.068 1.00 0.00 C ATOM 314 O LYS A 25 -4.466 -5.474 2.548 1.00 0.00 O ATOM 315 CB LYS A 25 -3.920 -7.065 -0.320 1.00 0.00 C ATOM 316 CG LYS A 25 -4.177 -5.663 -0.845 1.00 0.00 C ATOM 317 CD LYS A 25 -4.362 -5.657 -2.353 1.00 0.00 C ATOM 318 CE LYS A 25 -5.792 -6.001 -2.740 1.00 0.00 C ATOM 319 NZ LYS A 25 -6.761 -4.982 -2.247 1.00 0.00 N ATOM 0 H LYS A 25 -2.769 -9.041 0.682 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.555 -6.431 1.216 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.189 -7.556 -0.963 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.842 -7.643 -0.386 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.066 -5.252 -0.367 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.343 -5.015 -0.577 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.103 -4.675 -2.749 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.678 -6.374 -2.807 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.866 -6.078 -3.825 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.053 -6.978 -2.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.604 -4.981 -2.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.040 -5.211 -1.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.317 -4.042 -2.268 1.00 0.00 H new ATOM 333 N ASP A 26 -5.485 -7.468 2.330 1.00 0.00 N ATOM 334 CA ASP A 26 -6.589 -7.124 3.218 1.00 0.00 C ATOM 335 C ASP A 26 -6.078 -6.434 4.479 1.00 0.00 C ATOM 336 O ASP A 26 -6.507 -5.329 4.810 1.00 0.00 O ATOM 337 CB ASP A 26 -7.379 -8.378 3.594 1.00 0.00 C ATOM 338 CG ASP A 26 -8.334 -8.138 4.747 1.00 0.00 C ATOM 339 OD1 ASP A 26 -8.787 -6.986 4.911 1.00 0.00 O ATOM 340 OD2 ASP A 26 -8.628 -9.101 5.486 1.00 0.00 O ATOM 0 H ASP A 26 -5.535 -8.409 1.940 1.00 0.00 H new ATOM 0 HA ASP A 26 -7.246 -6.434 2.689 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.941 -8.723 2.726 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.685 -9.175 3.861 1.00 0.00 H new ATOM 345 N GLN A 27 -5.159 -7.093 5.178 1.00 0.00 N ATOM 346 CA GLN A 27 -4.591 -6.543 6.402 1.00 0.00 C ATOM 347 C GLN A 27 -3.939 -5.190 6.140 1.00 0.00 C ATOM 348 O GLN A 27 -3.874 -4.338 7.027 1.00 0.00 O ATOM 349 CB GLN A 27 -3.565 -7.511 6.993 1.00 0.00 C ATOM 350 CG GLN A 27 -4.123 -8.899 7.265 1.00 0.00 C ATOM 351 CD GLN A 27 -5.480 -8.860 7.940 1.00 0.00 C ATOM 352 OE1 GLN A 27 -5.797 -7.920 8.669 1.00 0.00 O ATOM 353 NE2 GLN A 27 -6.290 -9.885 7.700 1.00 0.00 N ATOM 0 H GLN A 27 -4.792 -8.008 4.917 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.401 -6.402 7.117 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.721 -7.596 6.308 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.179 -7.095 7.924 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.205 -9.444 6.325 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.424 -9.451 7.894 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.986 -10.643 7.089 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.216 -9.914 8.127 1.00 0.00 H new ATOM 362 N LEU A 28 -3.457 -4.998 4.917 1.00 0.00 N ATOM 363 CA LEU A 28 -2.808 -3.748 4.537 1.00 0.00 C ATOM 364 C LEU A 28 -3.839 -2.643 4.324 1.00 0.00 C ATOM 365 O LEU A 28 -3.689 -1.533 4.834 1.00 0.00 O ATOM 366 CB LEU A 28 -1.984 -3.944 3.264 1.00 0.00 C ATOM 367 CG LEU A 28 -1.161 -2.740 2.804 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.215 -2.755 3.450 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.041 -2.723 1.288 1.00 0.00 C ATOM 0 H LEU A 28 -3.503 -5.692 4.171 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.145 -3.450 5.349 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.306 -4.784 3.420 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.661 -4.226 2.457 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.676 -1.832 3.117 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.786 -1.891 3.110 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.108 -2.716 4.534 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.739 -3.669 3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.452 -1.859 0.979 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.550 -3.636 0.952 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.035 -2.661 0.845 1.00 0.00 H new ATOM 381 N VAL A 29 -4.886 -2.956 3.568 1.00 0.00 N ATOM 382 CA VAL A 29 -5.944 -1.992 3.290 1.00 0.00 C ATOM 383 C VAL A 29 -6.464 -1.361 4.576 1.00 0.00 C ATOM 384 O VAL A 29 -6.428 -0.141 4.741 1.00 0.00 O ATOM 385 CB VAL A 29 -7.119 -2.648 2.541 1.00 0.00 C ATOM 386 CG1 VAL A 29 -8.240 -1.643 2.321 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.648 -3.231 1.218 1.00 0.00 C ATOM 0 H VAL A 29 -5.024 -3.870 3.137 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.508 -1.217 2.659 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.508 -3.462 3.153 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.061 -2.125 1.790 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.595 -1.277 3.284 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.868 -0.806 1.730 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.491 -3.690 0.702 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.232 -2.437 0.598 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.882 -3.984 1.404 1.00 0.00 H new ATOM 397 N SER A 30 -6.948 -2.199 5.487 1.00 0.00 N ATOM 398 CA SER A 30 -7.479 -1.723 6.759 1.00 0.00 C ATOM 399 C SER A 30 -6.520 -0.732 7.411 1.00 0.00 C ATOM 400 O SER A 30 -6.930 0.334 7.873 1.00 0.00 O ATOM 401 CB SER A 30 -7.733 -2.901 7.703 1.00 0.00 C ATOM 402 OG SER A 30 -8.214 -2.454 8.958 1.00 0.00 O ATOM 0 H SER A 30 -6.983 -3.211 5.368 1.00 0.00 H new ATOM 0 HA SER A 30 -8.423 -1.214 6.563 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.457 -3.581 7.254 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.810 -3.464 7.843 1.00 0.00 H new ATOM 0 HG SER A 30 -8.370 -3.225 9.542 1.00 0.00 H new ATOM 408 N HIS A 31 -5.241 -1.090 7.446 1.00 0.00 N ATOM 409 CA HIS A 31 -4.222 -0.233 8.041 1.00 0.00 C ATOM 410 C HIS A 31 -4.123 1.093 7.292 1.00 0.00 C ATOM 411 O HIS A 31 -4.308 2.161 7.876 1.00 0.00 O ATOM 412 CB HIS A 31 -2.865 -0.937 8.036 1.00 0.00 C ATOM 413 CG HIS A 31 -1.731 -0.055 8.456 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.680 0.573 9.683 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.598 0.302 7.806 1.00 0.00 C ATOM 416 CE1 HIS A 31 -0.567 1.279 9.768 1.00 0.00 C ATOM 417 NE2 HIS A 31 0.108 1.131 8.642 1.00 0.00 N ATOM 0 H HIS A 31 -4.885 -1.968 7.069 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.512 -0.028 9.072 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.910 -1.799 8.702 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.666 -1.318 7.034 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.391 0.503 10.411 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.304 -0.008 6.814 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.261 1.876 10.614 1.00 0.00 H new ATOM 425 N GLN A 32 -3.831 1.016 5.998 1.00 0.00 N ATOM 426 CA GLN A 32 -3.706 2.210 5.171 1.00 0.00 C ATOM 427 C GLN A 32 -4.767 3.241 5.540 1.00 0.00 C ATOM 428 O GLN A 32 -4.491 4.440 5.594 1.00 0.00 O ATOM 429 CB GLN A 32 -3.826 1.845 3.690 1.00 0.00 C ATOM 430 CG GLN A 32 -2.578 1.189 3.122 1.00 0.00 C ATOM 431 CD GLN A 32 -2.545 1.212 1.606 1.00 0.00 C ATOM 432 OE1 GLN A 32 -3.441 1.759 0.963 1.00 0.00 O ATOM 433 NE2 GLN A 32 -1.508 0.618 1.028 1.00 0.00 N ATOM 0 H GLN A 32 -3.677 0.140 5.500 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.723 2.646 5.352 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.673 1.171 3.558 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -4.044 2.747 3.119 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.696 1.699 3.509 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.526 0.156 3.467 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.788 0.177 1.601 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.431 0.603 0.011 1.00 0.00 H new ATOM 442 N LYS A 33 -5.982 2.768 5.794 1.00 0.00 N ATOM 443 CA LYS A 33 -7.085 3.648 6.160 1.00 0.00 C ATOM 444 C LYS A 33 -6.614 4.747 7.107 1.00 0.00 C ATOM 445 O LYS A 33 -6.887 5.928 6.890 1.00 0.00 O ATOM 446 CB LYS A 33 -8.211 2.844 6.814 1.00 0.00 C ATOM 447 CG LYS A 33 -8.709 1.690 5.962 1.00 0.00 C ATOM 448 CD LYS A 33 -10.024 1.137 6.485 1.00 0.00 C ATOM 449 CE LYS A 33 -11.215 1.851 5.865 1.00 0.00 C ATOM 450 NZ LYS A 33 -11.554 3.103 6.596 1.00 0.00 N ATOM 0 H LYS A 33 -6.228 1.779 5.753 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.461 4.115 5.250 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.860 2.454 7.769 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -9.045 3.512 7.029 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.838 2.026 4.933 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -7.960 0.898 5.947 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.084 0.071 6.267 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.059 1.243 7.569 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.995 2.087 4.824 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -12.078 1.185 5.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -12.569 3.304 6.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.328 2.988 7.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -11.002 3.893 6.206 1.00 0.00 H new ATOM 464 N THR A 34 -5.903 4.351 8.158 1.00 0.00 N ATOM 465 CA THR A 34 -5.394 5.302 9.138 1.00 0.00 C ATOM 466 C THR A 34 -4.623 6.429 8.461 1.00 0.00 C ATOM 467 O THR A 34 -4.708 7.587 8.871 1.00 0.00 O ATOM 468 CB THR A 34 -4.476 4.613 10.165 1.00 0.00 C ATOM 469 OG1 THR A 34 -3.323 4.074 9.509 1.00 0.00 O ATOM 470 CG2 THR A 34 -5.217 3.501 10.893 1.00 0.00 C ATOM 0 H THR A 34 -5.667 3.378 8.352 1.00 0.00 H new ATOM 0 HA THR A 34 -6.259 5.716 9.655 1.00 0.00 H new ATOM 0 HB THR A 34 -4.162 5.359 10.896 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.607 3.456 8.803 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.549 3.029 11.613 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.077 3.919 11.416 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.557 2.758 10.172 1.00 0.00 H new ATOM 478 N HIS A 35 -3.871 6.084 7.421 1.00 0.00 N ATOM 479 CA HIS A 35 -3.085 7.069 6.685 1.00 0.00 C ATOM 480 C HIS A 35 -3.958 7.826 5.689 1.00 0.00 C ATOM 481 O HIS A 35 -4.526 7.235 4.772 1.00 0.00 O ATOM 482 CB HIS A 35 -1.930 6.386 5.952 1.00 0.00 C ATOM 483 CG HIS A 35 -0.995 5.650 6.862 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.258 6.272 7.848 1.00 0.00 N ATOM 485 CD2 HIS A 35 -0.680 4.335 6.932 1.00 0.00 C ATOM 486 CE1 HIS A 35 0.470 5.372 8.484 1.00 0.00 C ATOM 487 NE2 HIS A 35 0.232 4.189 7.948 1.00 0.00 N ATOM 0 H HIS A 35 -3.789 5.130 7.069 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.679 7.783 7.402 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.337 5.688 5.221 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.368 7.137 5.397 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.273 7.271 8.054 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.073 3.548 6.306 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.145 5.570 9.303 1.00 0.00 H new ATOM 495 N SER A 36 -4.061 9.138 5.878 1.00 0.00 N ATOM 496 CA SER A 36 -4.868 9.976 4.999 1.00 0.00 C ATOM 497 C SER A 36 -3.982 10.854 4.121 1.00 0.00 C ATOM 498 O SER A 36 -3.620 11.967 4.500 1.00 0.00 O ATOM 499 CB SER A 36 -5.816 10.850 5.822 1.00 0.00 C ATOM 500 OG SER A 36 -6.667 10.057 6.632 1.00 0.00 O ATOM 0 H SER A 36 -3.596 9.643 6.632 1.00 0.00 H new ATOM 0 HA SER A 36 -5.455 9.323 4.354 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.238 11.527 6.451 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.416 11.469 5.155 1.00 0.00 H new ATOM 0 HG SER A 36 -7.262 10.639 7.149 1.00 0.00 H new ATOM 506 N GLY A 37 -3.636 10.344 2.942 1.00 0.00 N ATOM 507 CA GLY A 37 -2.795 11.094 2.028 1.00 0.00 C ATOM 508 C GLY A 37 -3.306 11.049 0.601 1.00 0.00 C ATOM 509 O GLY A 37 -4.075 10.158 0.239 1.00 0.00 O ATOM 0 H GLY A 37 -3.923 9.425 2.604 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.739 12.131 2.358 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.781 10.694 2.061 1.00 0.00 H new ATOM 513 N GLN A 38 -2.880 12.012 -0.209 1.00 0.00 N ATOM 514 CA GLN A 38 -3.302 12.079 -1.603 1.00 0.00 C ATOM 515 C GLN A 38 -3.054 10.752 -2.312 1.00 0.00 C ATOM 516 O GLN A 38 -2.204 9.965 -1.896 1.00 0.00 O ATOM 517 CB GLN A 38 -2.562 13.204 -2.329 1.00 0.00 C ATOM 518 CG GLN A 38 -3.188 13.585 -3.660 1.00 0.00 C ATOM 519 CD GLN A 38 -4.656 13.939 -3.535 1.00 0.00 C ATOM 520 OE1 GLN A 38 -5.023 14.874 -2.822 1.00 0.00 O ATOM 521 NE2 GLN A 38 -5.507 13.192 -4.229 1.00 0.00 N ATOM 0 H GLN A 38 -2.243 12.756 0.076 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.372 12.286 -1.622 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.534 14.083 -1.685 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -1.529 12.899 -2.497 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -2.648 14.433 -4.081 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -3.076 12.757 -4.360 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.160 12.427 -4.807 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -6.508 13.383 -4.184 1.00 0.00 H new ATOM 530 N SER A 39 -3.803 10.509 -3.383 1.00 0.00 N ATOM 531 CA SER A 39 -3.667 9.274 -4.147 1.00 0.00 C ATOM 532 C SER A 39 -2.295 9.194 -4.809 1.00 0.00 C ATOM 533 O SER A 39 -1.854 10.136 -5.466 1.00 0.00 O ATOM 534 CB SER A 39 -4.765 9.183 -5.208 1.00 0.00 C ATOM 535 OG SER A 39 -6.050 9.304 -4.624 1.00 0.00 O ATOM 0 H SER A 39 -4.510 11.151 -3.741 1.00 0.00 H new ATOM 0 HA SER A 39 -3.768 8.435 -3.458 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.624 9.969 -5.950 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.689 8.231 -5.734 1.00 0.00 H new ATOM 0 HG SER A 39 -6.734 9.244 -5.323 1.00 0.00 H new ATOM 541 N GLY A 40 -1.625 8.059 -4.632 1.00 0.00 N ATOM 542 CA GLY A 40 -0.310 7.875 -5.217 1.00 0.00 C ATOM 543 C GLY A 40 -0.292 8.166 -6.705 1.00 0.00 C ATOM 544 O GLY A 40 -0.140 9.310 -7.134 1.00 0.00 O ATOM 0 H GLY A 40 -1.970 7.264 -4.094 1.00 0.00 H new ATOM 0 HA2 GLY A 40 0.403 8.528 -4.713 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.020 6.850 -5.046 1.00 0.00 H new ATOM 548 N PRO A 41 -0.449 7.111 -7.520 1.00 0.00 N ATOM 549 CA PRO A 41 -0.452 7.234 -8.980 1.00 0.00 C ATOM 550 C PRO A 41 -1.698 7.944 -9.500 1.00 0.00 C ATOM 551 O PRO A 41 -2.635 8.205 -8.745 1.00 0.00 O ATOM 552 CB PRO A 41 -0.428 5.780 -9.458 1.00 0.00 C ATOM 553 CG PRO A 41 -1.030 5.003 -8.339 1.00 0.00 C ATOM 554 CD PRO A 41 -0.634 5.719 -7.077 1.00 0.00 C ATOM 0 HA PRO A 41 0.386 7.830 -9.340 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.999 5.656 -10.378 1.00 0.00 H new ATOM 0 HB3 PRO A 41 0.589 5.449 -9.667 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.115 4.955 -8.436 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -0.665 3.976 -8.336 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.405 5.640 -6.311 1.00 0.00 H new ATOM 0 HD3 PRO A 41 0.281 5.307 -6.651 1.00 0.00 H new ATOM 562 N SER A 42 -1.702 8.253 -10.792 1.00 0.00 N ATOM 563 CA SER A 42 -2.831 8.936 -11.412 1.00 0.00 C ATOM 564 C SER A 42 -4.150 8.288 -11.000 1.00 0.00 C ATOM 565 O SER A 42 -4.325 7.077 -11.126 1.00 0.00 O ATOM 566 CB SER A 42 -2.694 8.916 -12.935 1.00 0.00 C ATOM 567 OG SER A 42 -2.672 7.588 -13.428 1.00 0.00 O ATOM 0 H SER A 42 -0.935 8.041 -11.431 1.00 0.00 H new ATOM 0 HA SER A 42 -2.831 9.971 -11.069 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.524 9.460 -13.385 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.779 9.431 -13.228 1.00 0.00 H new ATOM 0 HG SER A 42 -3.102 6.991 -12.780 1.00 0.00 H new ATOM 573 N SER A 43 -5.075 9.106 -10.507 1.00 0.00 N ATOM 574 CA SER A 43 -6.377 8.613 -10.073 1.00 0.00 C ATOM 575 C SER A 43 -6.223 7.384 -9.182 1.00 0.00 C ATOM 576 O SER A 43 -6.982 6.423 -9.295 1.00 0.00 O ATOM 577 CB SER A 43 -7.247 8.274 -11.284 1.00 0.00 C ATOM 578 OG SER A 43 -7.676 9.449 -11.950 1.00 0.00 O ATOM 0 H SER A 43 -4.947 10.112 -10.398 1.00 0.00 H new ATOM 0 HA SER A 43 -6.862 9.400 -9.496 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.685 7.646 -11.975 1.00 0.00 H new ATOM 0 HB3 SER A 43 -8.114 7.697 -10.962 1.00 0.00 H new ATOM 0 HG SER A 43 -8.229 9.204 -12.721 1.00 0.00 H new ATOM 584 N GLY A 44 -5.234 7.424 -8.294 1.00 0.00 N ATOM 585 CA GLY A 44 -4.997 6.309 -7.397 1.00 0.00 C ATOM 586 C GLY A 44 -6.178 6.037 -6.487 1.00 0.00 C ATOM 587 O GLY A 44 -6.908 5.075 -6.723 1.00 0.00 O ATOM 0 H GLY A 44 -4.593 8.209 -8.180 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -4.780 5.416 -7.982 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.115 6.515 -6.791 1.00 0.00 H new TER 591 GLY A 44 HETATM 592 ZN ZN A 201 1.068 2.491 7.531 1.00 0.00 ZN