USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 209 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 Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.183 X(o=-0.18,f=-0.2) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 9.592 2.613 5.141 1.00 0.00 N ATOM 19 CA CYS A 2 8.463 2.248 4.228 1.00 0.00 C ATOM 20 C CYS A 2 7.261 1.740 5.038 1.00 0.00 C ATOM 21 O CYS A 2 7.334 1.582 6.243 1.00 0.00 O ATOM 22 CB CYS A 2 9.020 1.140 3.328 1.00 0.00 C ATOM 23 SG CYS A 2 9.460 -0.305 4.328 1.00 0.00 S ATOM 0 HA CYS A 2 8.110 3.101 3.649 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.279 0.862 2.578 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.897 1.502 2.791 1.00 0.00 H new ATOM 28 N LYS A 3 6.155 1.485 4.380 1.00 0.00 N ATOM 29 CA LYS A 3 4.942 0.988 5.104 1.00 0.00 C ATOM 30 C LYS A 3 4.949 -0.545 5.176 1.00 0.00 C ATOM 31 O LYS A 3 5.721 -1.203 4.505 1.00 0.00 O ATOM 32 CB LYS A 3 3.751 1.480 4.275 1.00 0.00 C ATOM 33 CG LYS A 3 3.088 2.666 4.979 1.00 0.00 C ATOM 34 CD LYS A 3 3.555 3.972 4.333 1.00 0.00 C ATOM 35 CE LYS A 3 3.109 5.159 5.193 1.00 0.00 C ATOM 36 NZ LYS A 3 1.803 5.592 4.616 1.00 0.00 N ATOM 0 H LYS A 3 6.040 1.600 3.373 1.00 0.00 H new ATOM 0 HA LYS A 3 4.903 1.351 6.131 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.085 1.775 3.280 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.030 0.674 4.143 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.003 2.582 4.911 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.342 2.661 6.039 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.640 3.971 4.231 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.140 4.061 3.329 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.001 4.869 6.238 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.841 5.966 5.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.437 6.402 5.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.937 5.869 3.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.123 4.807 4.667 1.00 0.00 H new ATOM 50 N GLY A 4 4.092 -1.115 5.988 1.00 0.00 N ATOM 51 CA GLY A 4 4.044 -2.603 6.111 1.00 0.00 C ATOM 52 C GLY A 4 2.753 -3.128 5.479 1.00 0.00 C ATOM 53 O GLY A 4 2.629 -3.199 4.271 1.00 0.00 O ATOM 0 H GLY A 4 3.423 -0.612 6.571 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.909 -3.047 5.618 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.091 -2.893 7.161 1.00 0.00 H new ATOM 57 N PHE A 5 1.792 -3.496 6.289 1.00 0.00 N ATOM 58 CA PHE A 5 0.502 -4.018 5.744 1.00 0.00 C ATOM 59 C PHE A 5 -0.679 -3.418 6.518 1.00 0.00 C ATOM 60 O PHE A 5 -0.679 -3.379 7.735 1.00 0.00 O ATOM 61 CB PHE A 5 0.574 -5.535 5.948 1.00 0.00 C ATOM 62 CG PHE A 5 -0.700 -6.182 5.450 1.00 0.00 C ATOM 63 CD1 PHE A 5 -0.991 -6.199 4.080 1.00 0.00 C ATOM 64 CD2 PHE A 5 -1.589 -6.765 6.361 1.00 0.00 C ATOM 65 CE1 PHE A 5 -2.171 -6.799 3.622 1.00 0.00 C ATOM 66 CE2 PHE A 5 -2.769 -7.364 5.903 1.00 0.00 C ATOM 67 CZ PHE A 5 -3.059 -7.381 4.534 1.00 0.00 C ATOM 0 H PHE A 5 1.846 -3.457 7.307 1.00 0.00 H new ATOM 0 HA PHE A 5 0.355 -3.757 4.696 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.432 -5.942 5.413 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.719 -5.762 7.004 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.306 -5.749 3.377 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.365 -6.753 7.417 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.395 -6.813 2.566 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.455 -7.813 6.606 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.969 -7.844 4.181 1.00 0.00 H new ATOM 77 N GLY A 6 -1.682 -2.950 5.817 1.00 0.00 N ATOM 78 CA GLY A 6 -2.869 -2.348 6.498 1.00 0.00 C ATOM 79 C GLY A 6 -2.529 -0.941 7.009 1.00 0.00 C ATOM 80 O GLY A 6 -3.108 -0.472 7.971 1.00 0.00 O ATOM 0 H GLY A 6 -1.729 -2.959 4.798 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.709 -2.298 5.805 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.180 -2.980 7.330 1.00 0.00 H new ATOM 84 N LYS A 7 -1.600 -0.263 6.374 1.00 0.00 N ATOM 85 CA LYS A 7 -1.228 1.113 6.823 1.00 0.00 C ATOM 86 C LYS A 7 -1.793 2.153 5.849 1.00 0.00 C ATOM 87 O LYS A 7 -1.562 2.083 4.657 1.00 0.00 O ATOM 88 CB LYS A 7 0.302 1.136 6.807 1.00 0.00 C ATOM 89 CG LYS A 7 0.809 2.209 7.773 1.00 0.00 C ATOM 90 CD LYS A 7 0.771 1.668 9.205 1.00 0.00 C ATOM 91 CE LYS A 7 0.841 2.835 10.195 1.00 0.00 C ATOM 92 NZ LYS A 7 1.608 2.311 11.361 1.00 0.00 N ATOM 0 H LYS A 7 -1.084 -0.606 5.564 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.627 1.350 7.809 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.694 0.160 7.094 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.662 1.340 5.799 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.826 2.499 7.510 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.192 3.104 7.695 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.143 1.096 9.365 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.606 0.987 9.370 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.338 3.698 9.752 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.156 3.159 10.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.697 3.056 12.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.108 1.494 11.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.555 2.017 11.049 1.00 0.00 H new ATOM 106 N SER A 8 -2.534 3.113 6.350 1.00 0.00 N ATOM 107 CA SER A 8 -3.126 4.162 5.458 1.00 0.00 C ATOM 108 C SER A 8 -2.027 4.880 4.662 1.00 0.00 C ATOM 109 O SER A 8 -1.144 5.499 5.226 1.00 0.00 O ATOM 110 CB SER A 8 -3.830 5.140 6.400 1.00 0.00 C ATOM 111 OG SER A 8 -5.106 4.618 6.751 1.00 0.00 O ATOM 0 H SER A 8 -2.755 3.216 7.340 1.00 0.00 H new ATOM 0 HA SER A 8 -3.812 3.733 4.728 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.229 5.296 7.296 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.942 6.111 5.918 1.00 0.00 H new ATOM 0 HG SER A 8 -5.559 5.241 7.356 1.00 0.00 H new ATOM 117 N CYS A 9 -2.082 4.797 3.355 1.00 0.00 N ATOM 118 CA CYS A 9 -1.048 5.470 2.509 1.00 0.00 C ATOM 119 C CYS A 9 -1.703 6.112 1.276 1.00 0.00 C ATOM 120 O CYS A 9 -2.912 6.237 1.201 1.00 0.00 O ATOM 121 CB CYS A 9 -0.082 4.351 2.100 1.00 0.00 C ATOM 122 SG CYS A 9 -0.882 3.252 0.904 1.00 0.00 S ATOM 0 H CYS A 9 -2.800 4.291 2.837 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.534 6.272 3.039 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.821 4.779 1.666 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.225 3.784 2.979 1.00 0.00 H new ATOM 127 N VAL A 10 -0.915 6.525 0.312 1.00 0.00 N ATOM 128 CA VAL A 10 -1.491 7.163 -0.912 1.00 0.00 C ATOM 129 C VAL A 10 -1.412 6.200 -2.108 1.00 0.00 C ATOM 130 O VAL A 10 -0.335 5.911 -2.597 1.00 0.00 O ATOM 131 CB VAL A 10 -0.628 8.408 -1.161 1.00 0.00 C ATOM 132 CG1 VAL A 10 -1.081 9.103 -2.449 1.00 0.00 C ATOM 133 CG2 VAL A 10 -0.778 9.377 0.016 1.00 0.00 C ATOM 0 H VAL A 10 0.102 6.447 0.321 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.543 7.418 -0.784 1.00 0.00 H new ATOM 0 HB VAL A 10 0.415 8.108 -1.259 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.466 9.986 -2.622 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.975 8.417 -3.289 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.125 9.401 -2.354 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.165 10.261 -0.160 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.823 9.673 0.113 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.453 8.887 0.934 1.00 0.00 H new ATOM 143 N PRO A 11 -2.564 5.741 -2.547 1.00 0.00 N ATOM 144 CA PRO A 11 -2.625 4.812 -3.706 1.00 0.00 C ATOM 145 C PRO A 11 -2.325 5.566 -5.008 1.00 0.00 C ATOM 146 O PRO A 11 -2.976 6.541 -5.335 1.00 0.00 O ATOM 147 CB PRO A 11 -4.062 4.301 -3.685 1.00 0.00 C ATOM 148 CG PRO A 11 -4.843 5.361 -2.976 1.00 0.00 C ATOM 149 CD PRO A 11 -3.902 6.036 -2.011 1.00 0.00 C ATOM 0 HA PRO A 11 -1.896 4.004 -3.649 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -4.439 4.143 -4.696 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.133 3.345 -3.166 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.247 6.082 -3.687 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -5.690 4.926 -2.446 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.084 7.110 -1.962 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.021 5.646 -1.000 1.00 0.00 H new ATOM 157 N GLY A 12 -1.334 5.125 -5.741 1.00 0.00 N ATOM 158 CA GLY A 12 -0.971 5.813 -7.017 1.00 0.00 C ATOM 159 C GLY A 12 0.501 6.233 -6.963 1.00 0.00 C ATOM 160 O GLY A 12 1.221 6.121 -7.937 1.00 0.00 O ATOM 0 H GLY A 12 -0.759 4.315 -5.510 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.141 5.148 -7.864 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.605 6.687 -7.166 1.00 0.00 H new ATOM 164 N LYS A 13 0.953 6.708 -5.825 1.00 0.00 N ATOM 165 CA LYS A 13 2.383 7.131 -5.694 1.00 0.00 C ATOM 166 C LYS A 13 3.262 5.958 -5.226 1.00 0.00 C ATOM 167 O LYS A 13 4.472 6.078 -5.164 1.00 0.00 O ATOM 168 CB LYS A 13 2.373 8.245 -4.643 1.00 0.00 C ATOM 169 CG LYS A 13 3.386 9.322 -5.035 1.00 0.00 C ATOM 170 CD LYS A 13 3.411 10.420 -3.969 1.00 0.00 C ATOM 171 CE LYS A 13 3.753 11.759 -4.628 1.00 0.00 C ATOM 172 NZ LYS A 13 3.545 12.785 -3.567 1.00 0.00 N ATOM 0 H LYS A 13 0.391 6.821 -4.981 1.00 0.00 H new ATOM 0 HA LYS A 13 2.795 7.466 -6.646 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.376 8.679 -4.566 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.620 7.837 -3.663 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.377 8.881 -5.140 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.122 9.748 -6.003 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.443 10.483 -3.473 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.147 10.181 -3.202 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.782 11.769 -4.988 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.112 11.948 -5.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.761 13.728 -3.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.555 12.759 -3.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.173 12.585 -2.763 1.00 0.00 H new ATOM 186 N ASN A 14 2.664 4.828 -4.897 1.00 0.00 N ATOM 187 CA ASN A 14 3.456 3.645 -4.432 1.00 0.00 C ATOM 188 C ASN A 14 4.327 4.023 -3.224 1.00 0.00 C ATOM 189 O ASN A 14 5.542 4.040 -3.298 1.00 0.00 O ATOM 190 CB ASN A 14 4.318 3.233 -5.633 1.00 0.00 C ATOM 191 CG ASN A 14 4.467 1.709 -5.657 1.00 0.00 C ATOM 192 OD1 ASN A 14 5.219 1.149 -4.884 1.00 0.00 O ATOM 193 ND2 ASN A 14 3.777 1.010 -6.518 1.00 0.00 N ATOM 0 H ASN A 14 1.656 4.679 -4.933 1.00 0.00 H new ATOM 0 HA ASN A 14 2.816 2.826 -4.104 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.859 3.579 -6.559 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.299 3.704 -5.569 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.869 -0.006 -6.541 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.146 1.480 -7.167 1.00 0.00 H new ATOM 200 N GLU A 15 3.705 4.322 -2.112 1.00 0.00 N ATOM 201 CA GLU A 15 4.479 4.696 -0.889 1.00 0.00 C ATOM 202 C GLU A 15 4.481 3.524 0.101 1.00 0.00 C ATOM 203 O GLU A 15 4.029 3.641 1.225 1.00 0.00 O ATOM 204 CB GLU A 15 3.740 5.910 -0.313 1.00 0.00 C ATOM 205 CG GLU A 15 4.227 7.183 -1.013 1.00 0.00 C ATOM 206 CD GLU A 15 5.433 7.754 -0.263 1.00 0.00 C ATOM 207 OE1 GLU A 15 6.542 7.338 -0.558 1.00 0.00 O ATOM 208 OE2 GLU A 15 5.228 8.599 0.594 1.00 0.00 O ATOM 0 H GLU A 15 2.691 4.323 -1.998 1.00 0.00 H new ATOM 0 HA GLU A 15 5.523 4.929 -1.101 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.665 5.794 -0.452 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.917 5.982 0.760 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.500 6.961 -2.045 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.425 7.920 -1.047 1.00 0.00 H new ATOM 215 N CYS A 16 4.988 2.390 -0.320 1.00 0.00 N ATOM 216 CA CYS A 16 5.026 1.193 0.575 1.00 0.00 C ATOM 217 C CYS A 16 6.346 0.430 0.392 1.00 0.00 C ATOM 218 O CYS A 16 7.173 0.791 -0.425 1.00 0.00 O ATOM 219 CB CYS A 16 3.842 0.331 0.127 1.00 0.00 C ATOM 220 SG CYS A 16 2.407 0.677 1.173 1.00 0.00 S ATOM 0 H CYS A 16 5.379 2.243 -1.251 1.00 0.00 H new ATOM 0 HA CYS A 16 4.962 1.463 1.629 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.603 0.538 -0.916 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.104 -0.725 0.190 1.00 0.00 H new ATOM 225 N CYS A 17 6.546 -0.624 1.146 1.00 0.00 N ATOM 226 CA CYS A 17 7.811 -1.417 1.016 1.00 0.00 C ATOM 227 C CYS A 17 7.673 -2.470 -0.092 1.00 0.00 C ATOM 228 O CYS A 17 6.597 -2.696 -0.616 1.00 0.00 O ATOM 229 CB CYS A 17 8.003 -2.096 2.376 1.00 0.00 C ATOM 230 SG CYS A 17 9.682 -1.788 2.975 1.00 0.00 S ATOM 0 H CYS A 17 5.889 -0.970 1.845 1.00 0.00 H new ATOM 0 HA CYS A 17 8.660 -0.787 0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.275 -1.713 3.091 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.829 -3.168 2.287 1.00 0.00 H new ATOM 235 N SER A 18 8.758 -3.116 -0.447 1.00 0.00 N ATOM 236 CA SER A 18 8.700 -4.160 -1.519 1.00 0.00 C ATOM 237 C SER A 18 7.732 -5.280 -1.117 1.00 0.00 C ATOM 238 O SER A 18 7.777 -5.780 -0.007 1.00 0.00 O ATOM 239 CB SER A 18 10.128 -4.698 -1.634 1.00 0.00 C ATOM 240 OG SER A 18 10.270 -5.392 -2.867 1.00 0.00 O ATOM 0 H SER A 18 9.681 -2.965 -0.041 1.00 0.00 H new ATOM 0 HA SER A 18 8.342 -3.757 -2.466 1.00 0.00 H new ATOM 0 HB2 SER A 18 10.844 -3.877 -1.581 1.00 0.00 H new ATOM 0 HB3 SER A 18 10.346 -5.366 -0.800 1.00 0.00 H new ATOM 0 HG SER A 18 11.184 -5.737 -2.945 1.00 0.00 H new ATOM 246 N GLY A 19 6.854 -5.669 -2.008 1.00 0.00 N ATOM 247 CA GLY A 19 5.873 -6.750 -1.683 1.00 0.00 C ATOM 248 C GLY A 19 4.494 -6.134 -1.419 1.00 0.00 C ATOM 249 O GLY A 19 3.482 -6.669 -1.831 1.00 0.00 O ATOM 0 H GLY A 19 6.774 -5.283 -2.949 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.813 -7.460 -2.508 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.207 -7.306 -0.807 1.00 0.00 H new ATOM 253 N TYR A 20 4.446 -5.013 -0.736 1.00 0.00 N ATOM 254 CA TYR A 20 3.130 -4.361 -0.447 1.00 0.00 C ATOM 255 C TYR A 20 2.944 -3.130 -1.342 1.00 0.00 C ATOM 256 O TYR A 20 3.879 -2.397 -1.607 1.00 0.00 O ATOM 257 CB TYR A 20 3.195 -3.943 1.026 1.00 0.00 C ATOM 258 CG TYR A 20 3.346 -5.164 1.904 1.00 0.00 C ATOM 259 CD1 TYR A 20 2.220 -5.914 2.264 1.00 0.00 C ATOM 260 CD2 TYR A 20 4.615 -5.545 2.357 1.00 0.00 C ATOM 261 CE1 TYR A 20 2.362 -7.044 3.076 1.00 0.00 C ATOM 262 CE2 TYR A 20 4.757 -6.675 3.169 1.00 0.00 C ATOM 263 CZ TYR A 20 3.630 -7.425 3.529 1.00 0.00 C ATOM 264 OH TYR A 20 3.770 -8.541 4.329 1.00 0.00 O ATOM 0 H TYR A 20 5.261 -4.523 -0.367 1.00 0.00 H new ATOM 0 HA TYR A 20 2.292 -5.031 -0.640 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.034 -3.266 1.184 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.291 -3.399 1.298 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.241 -5.620 1.915 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.484 -4.967 2.080 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.493 -7.622 3.353 1.00 0.00 H new ATOM 0 HE2 TYR A 20 5.736 -6.969 3.518 1.00 0.00 H new ATOM 0 HH TYR A 20 4.716 -8.666 4.554 1.00 0.00 H new ATOM 274 N ALA A 21 1.741 -2.899 -1.807 1.00 0.00 N ATOM 275 CA ALA A 21 1.482 -1.717 -2.686 1.00 0.00 C ATOM 276 C ALA A 21 0.272 -0.928 -2.174 1.00 0.00 C ATOM 277 O ALA A 21 -0.615 -1.475 -1.543 1.00 0.00 O ATOM 278 CB ALA A 21 1.190 -2.306 -4.068 1.00 0.00 C ATOM 0 H ALA A 21 0.925 -3.480 -1.615 1.00 0.00 H new ATOM 0 HA ALA A 21 2.325 -1.027 -2.706 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.989 -1.499 -4.772 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.052 -2.879 -4.409 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.320 -2.960 -4.008 1.00 0.00 H new ATOM 284 N CYS A 22 0.225 0.353 -2.448 1.00 0.00 N ATOM 285 CA CYS A 22 -0.932 1.179 -1.985 1.00 0.00 C ATOM 286 C CYS A 22 -2.123 0.986 -2.930 1.00 0.00 C ATOM 287 O CYS A 22 -2.011 1.166 -4.129 1.00 0.00 O ATOM 288 CB CYS A 22 -0.440 2.629 -2.023 1.00 0.00 C ATOM 289 SG CYS A 22 0.517 2.981 -0.528 1.00 0.00 S ATOM 0 H CYS A 22 0.937 0.861 -2.972 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.266 0.897 -0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.175 2.793 -2.908 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.288 3.310 -2.094 1.00 0.00 H new ATOM 294 N ASN A 23 -3.260 0.611 -2.397 1.00 0.00 N ATOM 295 CA ASN A 23 -4.463 0.393 -3.258 1.00 0.00 C ATOM 296 C ASN A 23 -5.572 1.389 -2.902 1.00 0.00 C ATOM 297 O ASN A 23 -5.608 1.930 -1.813 1.00 0.00 O ATOM 298 CB ASN A 23 -4.913 -1.039 -2.954 1.00 0.00 C ATOM 299 CG ASN A 23 -4.580 -1.943 -4.143 1.00 0.00 C ATOM 300 OD1 ASN A 23 -3.466 -2.410 -4.271 1.00 0.00 O ATOM 301 ND2 ASN A 23 -5.505 -2.212 -5.024 1.00 0.00 N ATOM 0 H ASN A 23 -3.407 0.446 -1.401 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.239 0.539 -4.315 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.416 -1.405 -2.055 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.985 -1.060 -2.756 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.292 -2.814 -5.819 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.441 -1.820 -4.917 1.00 0.00 H new ATOM 308 N SER A 24 -6.479 1.629 -3.817 1.00 0.00 N ATOM 309 CA SER A 24 -7.596 2.587 -3.544 1.00 0.00 C ATOM 310 C SER A 24 -8.773 1.873 -2.858 1.00 0.00 C ATOM 311 O SER A 24 -9.633 2.510 -2.278 1.00 0.00 O ATOM 312 CB SER A 24 -8.013 3.115 -4.918 1.00 0.00 C ATOM 313 OG SER A 24 -7.132 4.163 -5.305 1.00 0.00 O ATOM 0 H SER A 24 -6.494 1.202 -4.743 1.00 0.00 H new ATOM 0 HA SER A 24 -7.288 3.389 -2.873 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.985 2.311 -5.653 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.039 3.481 -4.884 1.00 0.00 H new ATOM 0 HG SER A 24 -7.395 4.503 -6.186 1.00 0.00 H new ATOM 319 N ARG A 25 -8.815 0.558 -2.911 1.00 0.00 N ATOM 320 CA ARG A 25 -9.933 -0.195 -2.253 1.00 0.00 C ATOM 321 C ARG A 25 -9.997 0.156 -0.760 1.00 0.00 C ATOM 322 O ARG A 25 -11.046 0.475 -0.232 1.00 0.00 O ATOM 323 CB ARG A 25 -9.582 -1.675 -2.441 1.00 0.00 C ATOM 324 CG ARG A 25 -10.862 -2.487 -2.666 1.00 0.00 C ATOM 325 CD ARG A 25 -10.821 -3.140 -4.052 1.00 0.00 C ATOM 326 NE ARG A 25 -10.022 -4.386 -3.869 1.00 0.00 N ATOM 327 CZ ARG A 25 -8.887 -4.538 -4.501 1.00 0.00 C ATOM 328 NH1 ARG A 25 -8.877 -4.985 -5.731 1.00 0.00 N ATOM 329 NH2 ARG A 25 -7.762 -4.245 -3.903 1.00 0.00 N ATOM 0 H ARG A 25 -8.122 -0.024 -3.382 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.905 0.050 -2.682 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.911 -1.794 -3.291 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.054 -2.047 -1.563 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.959 -3.252 -1.896 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.735 -1.839 -2.584 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.825 -3.364 -4.412 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.359 -2.479 -4.786 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.362 -5.122 -3.249 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.755 -5.215 -6.197 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.992 -5.103 -6.223 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.770 -3.898 -2.944 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.877 -4.363 -4.396 1.00 0.00 H new ATOM 343 N ASP A 26 -8.875 0.105 -0.084 1.00 0.00 N ATOM 344 CA ASP A 26 -8.848 0.442 1.373 1.00 0.00 C ATOM 345 C ASP A 26 -7.930 1.650 1.637 1.00 0.00 C ATOM 346 O ASP A 26 -7.757 2.061 2.770 1.00 0.00 O ATOM 347 CB ASP A 26 -8.290 -0.810 2.053 1.00 0.00 C ATOM 348 CG ASP A 26 -9.441 -1.690 2.542 1.00 0.00 C ATOM 349 OD1 ASP A 26 -10.076 -2.319 1.711 1.00 0.00 O ATOM 350 OD2 ASP A 26 -9.667 -1.722 3.741 1.00 0.00 O ATOM 0 H ASP A 26 -7.973 -0.157 -0.481 1.00 0.00 H new ATOM 0 HA ASP A 26 -9.835 0.713 1.748 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.666 -1.367 1.354 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.655 -0.527 2.892 1.00 0.00 H new ATOM 355 N LYS A 27 -7.339 2.218 0.602 1.00 0.00 N ATOM 356 CA LYS A 27 -6.430 3.395 0.784 1.00 0.00 C ATOM 357 C LYS A 27 -5.309 3.062 1.783 1.00 0.00 C ATOM 358 O LYS A 27 -4.973 3.861 2.639 1.00 0.00 O ATOM 359 CB LYS A 27 -7.329 4.519 1.316 1.00 0.00 C ATOM 360 CG LYS A 27 -6.918 5.853 0.683 1.00 0.00 C ATOM 361 CD LYS A 27 -7.230 7.001 1.651 1.00 0.00 C ATOM 362 CE LYS A 27 -5.922 7.628 2.149 1.00 0.00 C ATOM 363 NZ LYS A 27 -5.605 8.708 1.170 1.00 0.00 N ATOM 0 H LYS A 27 -7.452 1.911 -0.364 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.937 3.681 -0.145 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.372 4.303 1.086 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.248 4.580 2.401 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.854 5.842 0.447 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.451 6.001 -0.256 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.839 7.755 1.152 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.811 6.630 2.495 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.037 8.031 3.155 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.122 6.888 2.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.721 9.181 1.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.493 8.295 0.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.379 9.402 1.156 1.00 0.00 H new ATOM 377 N TRP A 28 -4.728 1.889 1.677 1.00 0.00 N ATOM 378 CA TRP A 28 -3.630 1.506 2.618 1.00 0.00 C ATOM 379 C TRP A 28 -2.606 0.590 1.931 1.00 0.00 C ATOM 380 O TRP A 28 -2.610 0.431 0.724 1.00 0.00 O ATOM 381 CB TRP A 28 -4.324 0.798 3.802 1.00 0.00 C ATOM 382 CG TRP A 28 -4.921 -0.531 3.408 1.00 0.00 C ATOM 383 CD1 TRP A 28 -4.869 -1.103 2.177 1.00 0.00 C ATOM 384 CD2 TRP A 28 -5.666 -1.461 4.249 1.00 0.00 C ATOM 385 NE1 TRP A 28 -5.526 -2.318 2.217 1.00 0.00 N ATOM 386 CE2 TRP A 28 -6.037 -2.583 3.470 1.00 0.00 C ATOM 387 CE3 TRP A 28 -6.052 -1.439 5.602 1.00 0.00 C ATOM 388 CZ2 TRP A 28 -6.764 -3.643 4.012 1.00 0.00 C ATOM 389 CZ3 TRP A 28 -6.784 -2.505 6.151 1.00 0.00 C ATOM 390 CH2 TRP A 28 -7.139 -3.605 5.357 1.00 0.00 C ATOM 0 H TRP A 28 -4.967 1.183 0.981 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.067 2.376 2.955 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.602 0.645 4.604 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.109 1.443 4.198 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -4.391 -0.677 1.307 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.621 -2.943 1.417 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.784 -0.597 6.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -7.035 -4.487 3.396 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.075 -2.477 7.191 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -7.702 -4.422 5.785 1.00 0.00 H new ATOM 401 N CYS A 29 -1.730 -0.008 2.697 1.00 0.00 N ATOM 402 CA CYS A 29 -0.703 -0.914 2.105 1.00 0.00 C ATOM 403 C CYS A 29 -1.221 -2.356 2.090 1.00 0.00 C ATOM 404 O CYS A 29 -1.686 -2.866 3.091 1.00 0.00 O ATOM 405 CB CYS A 29 0.515 -0.787 3.024 1.00 0.00 C ATOM 406 SG CYS A 29 2.023 -1.089 2.072 1.00 0.00 S ATOM 0 H CYS A 29 -1.683 0.093 3.711 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.462 -0.652 1.075 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.546 0.208 3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.441 -1.501 3.844 1.00 0.00 H new ATOM 411 N LYS A 30 -1.144 -3.015 0.962 1.00 0.00 N ATOM 412 CA LYS A 30 -1.632 -4.427 0.881 1.00 0.00 C ATOM 413 C LYS A 30 -0.710 -5.256 -0.021 1.00 0.00 C ATOM 414 O LYS A 30 -0.181 -4.765 -1.001 1.00 0.00 O ATOM 415 CB LYS A 30 -3.048 -4.337 0.294 1.00 0.00 C ATOM 416 CG LYS A 30 -2.999 -3.784 -1.136 1.00 0.00 C ATOM 417 CD LYS A 30 -3.240 -4.920 -2.136 1.00 0.00 C ATOM 418 CE LYS A 30 -4.691 -4.877 -2.627 1.00 0.00 C ATOM 419 NZ LYS A 30 -5.345 -6.073 -2.023 1.00 0.00 N ATOM 0 H LYS A 30 -0.765 -2.638 0.094 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.638 -4.917 1.854 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -3.512 -5.323 0.294 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -3.667 -3.694 0.919 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.754 -3.008 -1.263 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.031 -3.320 -1.324 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.557 -4.825 -2.980 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.033 -5.881 -1.666 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.185 -3.958 -2.313 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.739 -4.910 -3.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.342 -6.109 -2.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.859 -6.934 -2.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.291 -6.012 -0.986 1.00 0.00 H new ATOM 433 N VAL A 31 -0.512 -6.510 0.305 1.00 0.00 N ATOM 434 CA VAL A 31 0.379 -7.372 -0.532 1.00 0.00 C ATOM 435 C VAL A 31 -0.309 -7.723 -1.859 1.00 0.00 C ATOM 436 O VAL A 31 -1.486 -8.035 -1.898 1.00 0.00 O ATOM 437 CB VAL A 31 0.643 -8.633 0.308 1.00 0.00 C ATOM 438 CG1 VAL A 31 -0.632 -9.479 0.423 1.00 0.00 C ATOM 439 CG2 VAL A 31 1.741 -9.466 -0.360 1.00 0.00 C ATOM 0 H VAL A 31 -0.928 -6.973 1.113 1.00 0.00 H new ATOM 0 HA VAL A 31 1.310 -6.868 -0.790 1.00 0.00 H new ATOM 0 HB VAL A 31 0.957 -8.330 1.307 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.427 -10.367 1.021 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.416 -8.892 0.902 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -0.960 -9.779 -0.572 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.931 -10.361 0.233 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.420 -9.755 -1.361 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.655 -8.876 -0.428 1.00 0.00 H new