USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 248 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 23 SER OG : rot 100:sc= 0.01 USER MOD Set 1.2: A 26 HIS : no HD1:sc= 0.191 K(o=0.41,f=-0.19) USER MOD Set 1.3: A 30 LYS NZ :NH3+ -130:sc= 0.209 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ 180:sc= -0.111 (180deg=-0.111) 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+ -171:sc= 0 (180deg=-0.0963) USER MOD Single : A 14 ASN : amide:sc=-0.00996 X(o=-0.01,f=-0.01) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0351) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 24.959 3.767 -1.413 1.00 0.00 N ATOM 2 CA GLU A 1 23.868 4.677 -1.006 1.00 0.00 C ATOM 3 C GLU A 1 22.474 4.182 -1.419 1.00 0.00 C ATOM 4 O GLU A 1 21.477 4.721 -0.938 1.00 0.00 O ATOM 5 CB GLU A 1 24.130 6.113 -1.492 1.00 0.00 C ATOM 6 CG GLU A 1 24.121 6.268 -3.022 1.00 0.00 C ATOM 7 CD GLU A 1 24.383 7.716 -3.432 1.00 0.00 C ATOM 8 OE1 GLU A 1 23.387 8.458 -3.582 1.00 0.00 O ATOM 9 OE2 GLU A 1 25.576 8.060 -3.588 1.00 0.00 O ATOM 0 H1 GLU A 1 25.871 4.159 -1.104 1.00 0.00 H new ATOM 0 H2 GLU A 1 24.816 2.835 -0.974 1.00 0.00 H new ATOM 0 H3 GLU A 1 24.958 3.665 -2.448 1.00 0.00 H new ATOM 0 HA GLU A 1 23.867 4.683 0.084 1.00 0.00 H new ATOM 0 HB2 GLU A 1 23.374 6.773 -1.066 1.00 0.00 H new ATOM 0 HB3 GLU A 1 25.095 6.445 -1.109 1.00 0.00 H new ATOM 0 HG2 GLU A 1 24.880 5.620 -3.460 1.00 0.00 H new ATOM 0 HG3 GLU A 1 23.158 5.944 -3.417 1.00 0.00 H new ATOM 18 N CYS A 2 22.409 3.171 -2.299 1.00 0.00 N ATOM 19 CA CYS A 2 21.180 2.605 -2.833 1.00 0.00 C ATOM 20 C CYS A 2 21.278 1.081 -2.922 1.00 0.00 C ATOM 21 O CYS A 2 22.351 0.528 -3.177 1.00 0.00 O ATOM 22 CB CYS A 2 20.868 3.250 -4.190 1.00 0.00 C ATOM 23 SG CYS A 2 22.007 2.886 -5.553 1.00 0.00 S ATOM 0 H CYS A 2 23.245 2.716 -2.665 1.00 0.00 H new ATOM 0 HA CYS A 2 20.352 2.824 -2.158 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.868 2.939 -4.492 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.838 4.331 -4.053 1.00 0.00 H new ATOM 28 N LYS A 3 20.139 0.412 -2.703 1.00 0.00 N ATOM 29 CA LYS A 3 20.018 -1.039 -2.768 1.00 0.00 C ATOM 30 C LYS A 3 19.931 -1.488 -4.229 1.00 0.00 C ATOM 31 O LYS A 3 19.059 -1.041 -4.973 1.00 0.00 O ATOM 32 CB LYS A 3 18.782 -1.495 -1.974 1.00 0.00 C ATOM 33 CG LYS A 3 18.998 -1.482 -0.452 1.00 0.00 C ATOM 34 CD LYS A 3 19.874 -2.644 0.034 1.00 0.00 C ATOM 35 CE LYS A 3 20.041 -2.565 1.552 1.00 0.00 C ATOM 36 NZ LYS A 3 20.845 -3.687 2.062 1.00 0.00 N ATOM 0 H LYS A 3 19.262 0.879 -2.472 1.00 0.00 H new ATOM 0 HA LYS A 3 20.900 -1.499 -2.322 1.00 0.00 H new ATOM 0 HB2 LYS A 3 17.941 -0.847 -2.220 1.00 0.00 H new ATOM 0 HB3 LYS A 3 18.509 -2.503 -2.287 1.00 0.00 H new ATOM 0 HG2 LYS A 3 19.461 -0.538 -0.163 1.00 0.00 H new ATOM 0 HG3 LYS A 3 18.031 -1.528 0.048 1.00 0.00 H new ATOM 0 HD2 LYS A 3 19.419 -3.595 -0.242 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.849 -2.604 -0.451 1.00 0.00 H new ATOM 0 HE2 LYS A 3 20.519 -1.622 1.819 1.00 0.00 H new ATOM 0 HE3 LYS A 3 19.061 -2.572 2.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 20.940 -3.605 3.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 20.376 -4.585 1.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 21.788 -3.665 1.625 1.00 0.00 H new ATOM 50 N GLY A 4 20.841 -2.388 -4.626 1.00 0.00 N ATOM 51 CA GLY A 4 20.870 -2.982 -5.953 1.00 0.00 C ATOM 52 C GLY A 4 19.713 -3.959 -6.168 1.00 0.00 C ATOM 53 O GLY A 4 18.980 -4.299 -5.239 1.00 0.00 O ATOM 0 H GLY A 4 21.587 -2.724 -4.017 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.823 -2.194 -6.704 1.00 0.00 H new ATOM 0 HA3 GLY A 4 21.816 -3.503 -6.096 1.00 0.00 H new ATOM 57 N PHE A 5 19.567 -4.406 -7.420 1.00 0.00 N ATOM 58 CA PHE A 5 18.547 -5.310 -7.891 1.00 0.00 C ATOM 59 C PHE A 5 18.588 -6.644 -7.136 1.00 0.00 C ATOM 60 O PHE A 5 19.609 -7.332 -7.126 1.00 0.00 O ATOM 61 CB PHE A 5 18.798 -5.483 -9.391 1.00 0.00 C ATOM 62 CG PHE A 5 17.910 -6.509 -10.042 1.00 0.00 C ATOM 63 CD1 PHE A 5 16.514 -6.360 -9.979 1.00 0.00 C ATOM 64 CD2 PHE A 5 18.483 -7.630 -10.671 1.00 0.00 C ATOM 65 CE1 PHE A 5 15.685 -7.345 -10.534 1.00 0.00 C ATOM 66 CE2 PHE A 5 17.654 -8.607 -11.236 1.00 0.00 C ATOM 67 CZ PHE A 5 16.262 -8.460 -11.159 1.00 0.00 C ATOM 0 H PHE A 5 20.203 -4.121 -8.165 1.00 0.00 H new ATOM 0 HA PHE A 5 17.548 -4.914 -7.712 1.00 0.00 H new ATOM 0 HB2 PHE A 5 18.653 -4.523 -9.887 1.00 0.00 H new ATOM 0 HB3 PHE A 5 19.839 -5.767 -9.545 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.082 -5.491 -9.505 1.00 0.00 H new ATOM 0 HD2 PHE A 5 19.557 -7.736 -10.718 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.611 -7.246 -10.481 1.00 0.00 H new ATOM 0 HE2 PHE A 5 18.084 -9.467 -11.727 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.623 -9.218 -11.588 1.00 0.00 H new ATOM 77 N GLY A 6 17.457 -6.982 -6.505 1.00 0.00 N ATOM 78 CA GLY A 6 17.255 -8.204 -5.742 1.00 0.00 C ATOM 79 C GLY A 6 17.865 -8.142 -4.340 1.00 0.00 C ATOM 80 O GLY A 6 18.270 -9.184 -3.824 1.00 0.00 O ATOM 0 H GLY A 6 16.631 -6.384 -6.517 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.186 -8.401 -5.659 1.00 0.00 H new ATOM 0 HA3 GLY A 6 17.692 -9.042 -6.286 1.00 0.00 H new ATOM 84 N LYS A 7 17.902 -6.948 -3.721 1.00 0.00 N ATOM 85 CA LYS A 7 18.367 -6.739 -2.353 1.00 0.00 C ATOM 86 C LYS A 7 17.264 -6.106 -1.504 1.00 0.00 C ATOM 87 O LYS A 7 16.506 -5.259 -1.978 1.00 0.00 O ATOM 88 CB LYS A 7 19.640 -5.886 -2.316 1.00 0.00 C ATOM 89 CG LYS A 7 20.813 -6.561 -3.041 1.00 0.00 C ATOM 90 CD LYS A 7 22.118 -5.817 -2.749 1.00 0.00 C ATOM 91 CE LYS A 7 23.287 -6.526 -3.436 1.00 0.00 C ATOM 92 NZ LYS A 7 24.569 -5.874 -3.128 1.00 0.00 N ATOM 0 H LYS A 7 17.601 -6.086 -4.176 1.00 0.00 H new ATOM 0 HA LYS A 7 18.614 -7.714 -1.932 1.00 0.00 H new ATOM 0 HB2 LYS A 7 19.440 -4.918 -2.776 1.00 0.00 H new ATOM 0 HB3 LYS A 7 19.917 -5.695 -1.279 1.00 0.00 H new ATOM 0 HG2 LYS A 7 20.899 -7.599 -2.720 1.00 0.00 H new ATOM 0 HG3 LYS A 7 20.626 -6.574 -4.115 1.00 0.00 H new ATOM 0 HD2 LYS A 7 22.047 -4.788 -3.102 1.00 0.00 H new ATOM 0 HD3 LYS A 7 22.289 -5.774 -1.673 1.00 0.00 H new ATOM 0 HE2 LYS A 7 23.321 -7.567 -3.116 1.00 0.00 H new ATOM 0 HE3 LYS A 7 23.129 -6.529 -4.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 25.340 -6.380 -3.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 24.544 -4.887 -3.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 24.730 -5.894 -2.101 1.00 0.00 H new ATOM 106 N SER A 8 17.200 -6.549 -0.241 1.00 0.00 N ATOM 107 CA SER A 8 16.154 -6.216 0.718 1.00 0.00 C ATOM 108 C SER A 8 16.151 -4.718 1.026 1.00 0.00 C ATOM 109 O SER A 8 17.138 -4.175 1.523 1.00 0.00 O ATOM 110 CB SER A 8 16.345 -7.035 1.999 1.00 0.00 C ATOM 111 OG SER A 8 16.186 -8.414 1.740 1.00 0.00 O ATOM 0 H SER A 8 17.906 -7.173 0.149 1.00 0.00 H new ATOM 0 HA SER A 8 15.187 -6.465 0.281 1.00 0.00 H new ATOM 0 HB2 SER A 8 17.337 -6.850 2.410 1.00 0.00 H new ATOM 0 HB3 SER A 8 15.624 -6.716 2.751 1.00 0.00 H new ATOM 0 HG SER A 8 16.313 -8.920 2.570 1.00 0.00 H new ATOM 117 N CYS A 9 15.029 -4.066 0.699 1.00 0.00 N ATOM 118 CA CYS A 9 14.848 -2.623 0.798 1.00 0.00 C ATOM 119 C CYS A 9 14.315 -2.189 2.169 1.00 0.00 C ATOM 120 O CYS A 9 13.885 -3.005 2.986 1.00 0.00 O ATOM 121 CB CYS A 9 13.870 -2.181 -0.298 1.00 0.00 C ATOM 122 SG CYS A 9 12.144 -2.654 0.013 1.00 0.00 S ATOM 0 H CYS A 9 14.201 -4.547 0.348 1.00 0.00 H new ATOM 0 HA CYS A 9 15.822 -2.149 0.672 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.925 -1.098 -0.404 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.188 -2.611 -1.248 1.00 0.00 H new ATOM 127 N VAL A 10 14.272 -0.864 2.349 1.00 0.00 N ATOM 128 CA VAL A 10 13.337 -0.186 3.240 1.00 0.00 C ATOM 129 C VAL A 10 11.947 -0.311 2.596 1.00 0.00 C ATOM 130 O VAL A 10 11.811 0.114 1.447 1.00 0.00 O ATOM 131 CB VAL A 10 13.731 1.302 3.377 1.00 0.00 C ATOM 132 CG1 VAL A 10 12.623 2.147 4.032 1.00 0.00 C ATOM 133 CG2 VAL A 10 15.014 1.446 4.204 1.00 0.00 C ATOM 0 H VAL A 10 14.902 -0.223 1.866 1.00 0.00 H new ATOM 0 HA VAL A 10 13.346 -0.627 4.237 1.00 0.00 H new ATOM 0 HB VAL A 10 13.890 1.672 2.364 1.00 0.00 H new ATOM 0 HG11 VAL A 10 12.951 3.184 4.104 1.00 0.00 H new ATOM 0 HG12 VAL A 10 11.719 2.094 3.426 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.414 1.762 5.030 1.00 0.00 H new ATOM 0 HG21 VAL A 10 15.275 2.501 4.289 1.00 0.00 H new ATOM 0 HG22 VAL A 10 14.854 1.030 5.199 1.00 0.00 H new ATOM 0 HG23 VAL A 10 15.826 0.910 3.713 1.00 0.00 H new ATOM 143 N PRO A 11 10.929 -0.868 3.290 1.00 0.00 N ATOM 144 CA PRO A 11 9.575 -1.016 2.768 1.00 0.00 C ATOM 145 C PRO A 11 8.861 0.344 2.709 1.00 0.00 C ATOM 146 O PRO A 11 8.102 0.729 3.600 1.00 0.00 O ATOM 147 CB PRO A 11 8.894 -2.039 3.681 1.00 0.00 C ATOM 148 CG PRO A 11 9.590 -1.828 5.025 1.00 0.00 C ATOM 149 CD PRO A 11 11.016 -1.449 4.624 1.00 0.00 C ATOM 0 HA PRO A 11 9.554 -1.373 1.739 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.821 -1.863 3.752 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.027 -3.057 3.314 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.112 -1.040 5.607 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.570 -2.731 5.635 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.442 -0.737 5.331 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.665 -2.325 4.624 1.00 0.00 H new ATOM 157 N GLY A 12 9.144 1.058 1.617 1.00 0.00 N ATOM 158 CA GLY A 12 8.649 2.385 1.287 1.00 0.00 C ATOM 159 C GLY A 12 9.362 3.006 0.074 1.00 0.00 C ATOM 160 O GLY A 12 9.197 4.205 -0.151 1.00 0.00 O ATOM 0 H GLY A 12 9.767 0.695 0.896 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.580 2.328 1.083 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.775 3.039 2.150 1.00 0.00 H new ATOM 164 N LYS A 13 10.122 2.210 -0.706 1.00 0.00 N ATOM 165 CA LYS A 13 10.865 2.602 -1.903 1.00 0.00 C ATOM 166 C LYS A 13 11.791 3.795 -1.630 1.00 0.00 C ATOM 167 O LYS A 13 11.836 4.755 -2.400 1.00 0.00 O ATOM 168 CB LYS A 13 9.890 2.821 -3.079 1.00 0.00 C ATOM 169 CG LYS A 13 9.130 1.542 -3.484 1.00 0.00 C ATOM 170 CD LYS A 13 7.667 1.799 -3.870 1.00 0.00 C ATOM 171 CE LYS A 13 6.796 2.245 -2.686 1.00 0.00 C ATOM 172 NZ LYS A 13 6.690 1.205 -1.648 1.00 0.00 N ATOM 0 H LYS A 13 10.235 1.218 -0.497 1.00 0.00 H new ATOM 0 HA LYS A 13 11.533 1.791 -2.195 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.170 3.593 -2.807 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.446 3.193 -3.939 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.643 1.074 -4.324 1.00 0.00 H new ATOM 0 HG3 LYS A 13 9.161 0.833 -2.657 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.632 2.564 -4.646 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.247 0.890 -4.299 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.217 3.150 -2.249 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.799 2.499 -3.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.976 1.487 -0.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.409 0.305 -2.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.610 1.089 -1.178 1.00 0.00 H new ATOM 186 N ASN A 14 12.533 3.707 -0.516 1.00 0.00 N ATOM 187 CA ASN A 14 13.436 4.747 -0.034 1.00 0.00 C ATOM 188 C ASN A 14 14.896 4.505 -0.451 1.00 0.00 C ATOM 189 O ASN A 14 15.683 5.452 -0.443 1.00 0.00 O ATOM 190 CB ASN A 14 13.286 4.874 1.492 1.00 0.00 C ATOM 191 CG ASN A 14 14.050 6.070 2.062 1.00 0.00 C ATOM 192 OD1 ASN A 14 13.699 7.218 1.796 1.00 0.00 O ATOM 193 ND2 ASN A 14 15.097 5.804 2.849 1.00 0.00 N ATOM 0 H ASN A 14 12.516 2.885 0.087 1.00 0.00 H new ATOM 0 HA ASN A 14 13.156 5.691 -0.502 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.230 4.970 1.742 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.644 3.960 1.966 1.00 0.00 H new ATOM 0 HD21 ASN A 14 15.638 6.568 3.254 1.00 0.00 H new ATOM 0 HD22 ASN A 14 15.355 4.837 3.045 1.00 0.00 H new ATOM 200 N GLU A 15 15.262 3.260 -0.802 1.00 0.00 N ATOM 201 CA GLU A 15 16.643 2.846 -1.030 1.00 0.00 C ATOM 202 C GLU A 15 16.940 2.602 -2.505 1.00 0.00 C ATOM 203 O GLU A 15 17.953 3.105 -2.980 1.00 0.00 O ATOM 204 CB GLU A 15 16.973 1.588 -0.212 1.00 0.00 C ATOM 205 CG GLU A 15 17.064 1.856 1.294 1.00 0.00 C ATOM 206 CD GLU A 15 18.195 2.823 1.647 1.00 0.00 C ATOM 207 OE1 GLU A 15 17.869 3.972 2.021 1.00 0.00 O ATOM 208 OE2 GLU A 15 19.367 2.400 1.533 1.00 0.00 O ATOM 0 H GLU A 15 14.589 2.505 -0.936 1.00 0.00 H new ATOM 0 HA GLU A 15 17.278 3.668 -0.700 1.00 0.00 H new ATOM 0 HB2 GLU A 15 16.209 0.832 -0.395 1.00 0.00 H new ATOM 0 HB3 GLU A 15 17.920 1.174 -0.559 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.117 2.265 1.645 1.00 0.00 H new ATOM 0 HG3 GLU A 15 17.218 0.913 1.819 1.00 0.00 H new ATOM 215 N CYS A 16 16.110 1.801 -3.195 1.00 0.00 N ATOM 216 CA CYS A 16 16.454 1.151 -4.459 1.00 0.00 C ATOM 217 C CYS A 16 16.989 2.131 -5.512 1.00 0.00 C ATOM 218 O CYS A 16 16.436 3.218 -5.689 1.00 0.00 O ATOM 219 CB CYS A 16 15.249 0.372 -4.993 1.00 0.00 C ATOM 220 SG CYS A 16 14.654 -0.963 -3.924 1.00 0.00 S ATOM 0 H CYS A 16 15.164 1.587 -2.879 1.00 0.00 H new ATOM 0 HA CYS A 16 17.269 0.457 -4.253 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.431 1.072 -5.162 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.512 -0.051 -5.963 1.00 0.00 H new ATOM 225 N CYS A 17 18.085 1.732 -6.178 1.00 0.00 N ATOM 226 CA CYS A 17 18.858 2.537 -7.126 1.00 0.00 C ATOM 227 C CYS A 17 18.024 3.017 -8.325 1.00 0.00 C ATOM 228 O CYS A 17 16.907 2.554 -8.550 1.00 0.00 O ATOM 229 CB CYS A 17 20.071 1.734 -7.622 1.00 0.00 C ATOM 230 SG CYS A 17 21.256 1.170 -6.367 1.00 0.00 S ATOM 0 H CYS A 17 18.471 0.795 -6.062 1.00 0.00 H new ATOM 0 HA CYS A 17 19.188 3.428 -6.592 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.702 0.859 -8.157 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.610 2.346 -8.345 1.00 0.00 H new ATOM 235 N SER A 18 18.593 3.957 -9.093 1.00 0.00 N ATOM 236 CA SER A 18 17.973 4.563 -10.267 1.00 0.00 C ATOM 237 C SER A 18 17.729 3.512 -11.358 1.00 0.00 C ATOM 238 O SER A 18 18.674 3.000 -11.959 1.00 0.00 O ATOM 239 CB SER A 18 18.854 5.704 -10.793 1.00 0.00 C ATOM 240 OG SER A 18 18.963 6.737 -9.835 1.00 0.00 O ATOM 0 H SER A 18 19.526 4.324 -8.904 1.00 0.00 H new ATOM 0 HA SER A 18 17.005 4.974 -9.980 1.00 0.00 H new ATOM 0 HB2 SER A 18 19.845 5.321 -11.036 1.00 0.00 H new ATOM 0 HB3 SER A 18 18.430 6.101 -11.716 1.00 0.00 H new ATOM 0 HG SER A 18 19.530 7.453 -10.190 1.00 0.00 H new ATOM 246 N GLY A 19 16.445 3.203 -11.585 1.00 0.00 N ATOM 247 CA GLY A 19 15.958 2.211 -12.539 1.00 0.00 C ATOM 248 C GLY A 19 15.270 1.020 -11.859 1.00 0.00 C ATOM 249 O GLY A 19 14.938 0.056 -12.545 1.00 0.00 O ATOM 0 H GLY A 19 15.686 3.663 -11.082 1.00 0.00 H new ATOM 0 HA2 GLY A 19 15.257 2.687 -13.225 1.00 0.00 H new ATOM 0 HA3 GLY A 19 16.794 1.849 -13.138 1.00 0.00 H new ATOM 253 N LEU A 20 15.058 1.094 -10.534 1.00 0.00 N ATOM 254 CA LEU A 20 14.487 0.056 -9.683 1.00 0.00 C ATOM 255 C LEU A 20 13.345 0.643 -8.841 1.00 0.00 C ATOM 256 O LEU A 20 13.179 1.861 -8.744 1.00 0.00 O ATOM 257 CB LEU A 20 15.564 -0.526 -8.746 1.00 0.00 C ATOM 258 CG LEU A 20 16.861 -1.033 -9.405 1.00 0.00 C ATOM 259 CD1 LEU A 20 17.871 -1.412 -8.314 1.00 0.00 C ATOM 260 CD2 LEU A 20 16.633 -2.241 -10.321 1.00 0.00 C ATOM 0 H LEU A 20 15.297 1.933 -10.005 1.00 0.00 H new ATOM 0 HA LEU A 20 14.102 -0.740 -10.320 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.830 0.240 -8.018 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.120 -1.352 -8.191 1.00 0.00 H new ATOM 0 HG LEU A 20 17.242 -0.223 -10.026 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.790 -1.771 -8.778 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.091 -0.537 -7.702 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.451 -2.197 -7.686 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.583 -2.552 -10.756 1.00 0.00 H new ATOM 0 HD22 LEU A 20 16.213 -3.063 -9.741 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.941 -1.968 -11.118 1.00 0.00 H new ATOM 272 N THR A 21 12.570 -0.253 -8.219 1.00 0.00 N ATOM 273 CA THR A 21 11.477 0.063 -7.305 1.00 0.00 C ATOM 274 C THR A 21 11.205 -1.164 -6.430 1.00 0.00 C ATOM 275 O THR A 21 11.094 -2.279 -6.942 1.00 0.00 O ATOM 276 CB THR A 21 10.222 0.526 -8.081 1.00 0.00 C ATOM 277 OG1 THR A 21 9.229 0.931 -7.160 1.00 0.00 O ATOM 278 CG2 THR A 21 9.612 -0.517 -9.032 1.00 0.00 C ATOM 0 H THR A 21 12.696 -1.257 -8.347 1.00 0.00 H new ATOM 0 HA THR A 21 11.756 0.896 -6.660 1.00 0.00 H new ATOM 0 HB THR A 21 10.563 1.345 -8.715 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.432 1.227 -7.647 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.738 -0.092 -9.526 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.350 -0.801 -9.782 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.315 -1.398 -8.463 1.00 0.00 H new ATOM 286 N CYS A 22 11.113 -0.963 -5.108 1.00 0.00 N ATOM 287 CA CYS A 22 10.872 -2.059 -4.186 1.00 0.00 C ATOM 288 C CYS A 22 9.433 -2.572 -4.278 1.00 0.00 C ATOM 289 O CYS A 22 8.479 -1.804 -4.142 1.00 0.00 O ATOM 290 CB CYS A 22 11.220 -1.694 -2.744 1.00 0.00 C ATOM 291 SG CYS A 22 11.435 -3.214 -1.790 1.00 0.00 S ATOM 0 H CYS A 22 11.203 -0.050 -4.663 1.00 0.00 H new ATOM 0 HA CYS A 22 11.540 -2.864 -4.491 1.00 0.00 H new ATOM 0 HB2 CYS A 22 12.133 -1.099 -2.716 1.00 0.00 H new ATOM 0 HB3 CYS A 22 10.429 -1.084 -2.308 1.00 0.00 H new ATOM 296 N SER A 23 9.309 -3.891 -4.473 1.00 0.00 N ATOM 297 CA SER A 23 8.068 -4.645 -4.392 1.00 0.00 C ATOM 298 C SER A 23 7.435 -4.518 -3.003 1.00 0.00 C ATOM 299 O SER A 23 8.134 -4.562 -1.990 1.00 0.00 O ATOM 300 CB SER A 23 8.391 -6.112 -4.682 1.00 0.00 C ATOM 301 OG SER A 23 7.215 -6.887 -4.784 1.00 0.00 O ATOM 0 H SER A 23 10.110 -4.480 -4.701 1.00 0.00 H new ATOM 0 HA SER A 23 7.354 -4.253 -5.117 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.958 -6.185 -5.610 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.024 -6.511 -3.889 1.00 0.00 H new ATOM 0 HG SER A 23 6.996 -7.027 -5.729 1.00 0.00 H new ATOM 307 N ASN A 24 6.103 -4.392 -2.966 1.00 0.00 N ATOM 308 CA ASN A 24 5.318 -4.459 -1.740 1.00 0.00 C ATOM 309 C ASN A 24 5.366 -5.873 -1.140 1.00 0.00 C ATOM 310 O ASN A 24 5.571 -6.013 0.066 1.00 0.00 O ATOM 311 CB ASN A 24 3.877 -4.020 -2.038 1.00 0.00 C ATOM 312 CG ASN A 24 3.018 -3.998 -0.773 1.00 0.00 C ATOM 313 OD1 ASN A 24 2.236 -4.917 -0.534 1.00 0.00 O ATOM 314 ND2 ASN A 24 3.170 -2.952 0.044 1.00 0.00 N ATOM 0 H ASN A 24 5.538 -4.239 -3.801 1.00 0.00 H new ATOM 0 HA ASN A 24 5.742 -3.782 -0.998 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.885 -3.028 -2.489 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.434 -4.698 -2.767 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.626 -2.894 0.905 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.830 -2.211 -0.193 1.00 0.00 H new ATOM 321 N LYS A 25 5.151 -6.902 -1.976 1.00 0.00 N ATOM 322 CA LYS A 25 5.064 -8.301 -1.575 1.00 0.00 C ATOM 323 C LYS A 25 6.443 -8.858 -1.192 1.00 0.00 C ATOM 324 O LYS A 25 6.634 -9.267 -0.047 1.00 0.00 O ATOM 325 CB LYS A 25 4.407 -9.104 -2.711 1.00 0.00 C ATOM 326 CG LYS A 25 4.068 -10.542 -2.287 1.00 0.00 C ATOM 327 CD LYS A 25 3.401 -11.305 -3.440 1.00 0.00 C ATOM 328 CE LYS A 25 3.049 -12.743 -3.046 1.00 0.00 C ATOM 329 NZ LYS A 25 1.983 -12.796 -2.030 1.00 0.00 N ATOM 0 H LYS A 25 5.030 -6.770 -2.980 1.00 0.00 H new ATOM 0 HA LYS A 25 4.444 -8.389 -0.683 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.497 -8.598 -3.032 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.077 -9.129 -3.570 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.977 -11.060 -1.980 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.403 -10.525 -1.423 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.496 -10.781 -3.746 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.069 -11.318 -4.301 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.732 -13.294 -3.932 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.939 -13.241 -2.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.707 -13.785 -1.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.330 -12.383 -1.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.159 -12.257 -2.363 1.00 0.00 H new ATOM 343 N HIS A 26 7.381 -8.897 -2.153 1.00 0.00 N ATOM 344 CA HIS A 26 8.700 -9.511 -2.005 1.00 0.00 C ATOM 345 C HIS A 26 9.621 -8.717 -1.069 1.00 0.00 C ATOM 346 O HIS A 26 10.513 -9.311 -0.463 1.00 0.00 O ATOM 347 CB HIS A 26 9.363 -9.671 -3.381 1.00 0.00 C ATOM 348 CG HIS A 26 8.610 -10.568 -4.332 1.00 0.00 C ATOM 349 ND1 HIS A 26 7.420 -10.282 -4.963 1.00 0.00 N ATOM 350 CD2 HIS A 26 8.994 -11.816 -4.747 1.00 0.00 C ATOM 351 CE1 HIS A 26 7.099 -11.338 -5.730 1.00 0.00 C ATOM 352 NE2 HIS A 26 8.029 -12.303 -5.635 1.00 0.00 N ATOM 0 H HIS A 26 7.233 -8.490 -3.077 1.00 0.00 H new ATOM 0 HA HIS A 26 8.547 -10.490 -1.550 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.470 -8.687 -3.836 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.368 -10.069 -3.243 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.890 -12.336 -4.441 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.211 -11.402 -6.342 1.00 0.00 H new ATOM 0 HE2 HIS A 26 8.031 -13.205 -6.112 1.00 0.00 H new ATOM 360 N LYS A 27 9.412 -7.393 -0.967 1.00 0.00 N ATOM 361 CA LYS A 27 10.245 -6.445 -0.228 1.00 0.00 C ATOM 362 C LYS A 27 11.723 -6.545 -0.637 1.00 0.00 C ATOM 363 O LYS A 27 12.614 -6.577 0.212 1.00 0.00 O ATOM 364 CB LYS A 27 9.993 -6.546 1.289 1.00 0.00 C ATOM 365 CG LYS A 27 8.527 -6.248 1.643 1.00 0.00 C ATOM 366 CD LYS A 27 8.302 -6.272 3.157 1.00 0.00 C ATOM 367 CE LYS A 27 6.834 -5.965 3.460 1.00 0.00 C ATOM 368 NZ LYS A 27 6.567 -5.987 4.907 1.00 0.00 N ATOM 0 H LYS A 27 8.619 -6.940 -1.421 1.00 0.00 H new ATOM 0 HA LYS A 27 9.948 -5.433 -0.505 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.255 -7.546 1.636 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.644 -5.846 1.813 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.247 -5.272 1.247 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.879 -6.983 1.166 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.571 -7.248 3.560 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.946 -5.539 3.643 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.575 -4.987 3.056 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.198 -6.695 2.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.563 -5.775 5.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.792 -6.929 5.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.157 -5.273 5.380 1.00 0.00 H new ATOM 382 N TRP A 28 11.959 -6.544 -1.958 1.00 0.00 N ATOM 383 CA TRP A 28 13.265 -6.350 -2.570 1.00 0.00 C ATOM 384 C TRP A 28 13.151 -5.464 -3.814 1.00 0.00 C ATOM 385 O TRP A 28 12.065 -5.274 -4.364 1.00 0.00 O ATOM 386 CB TRP A 28 13.951 -7.697 -2.853 1.00 0.00 C ATOM 387 CG TRP A 28 13.407 -8.637 -3.897 1.00 0.00 C ATOM 388 CD1 TRP A 28 12.364 -8.453 -4.741 1.00 0.00 C ATOM 389 CD2 TRP A 28 13.919 -9.964 -4.219 1.00 0.00 C ATOM 390 NE1 TRP A 28 12.196 -9.558 -5.544 1.00 0.00 N ATOM 391 CE2 TRP A 28 13.120 -10.537 -5.252 1.00 0.00 C ATOM 392 CE3 TRP A 28 14.991 -10.741 -3.729 1.00 0.00 C ATOM 393 CZ2 TRP A 28 13.356 -11.825 -5.757 1.00 0.00 C ATOM 394 CZ3 TRP A 28 15.239 -12.034 -4.228 1.00 0.00 C ATOM 395 CH2 TRP A 28 14.421 -12.578 -5.236 1.00 0.00 C ATOM 0 H TRP A 28 11.217 -6.683 -2.644 1.00 0.00 H new ATOM 0 HA TRP A 28 13.908 -5.823 -1.865 1.00 0.00 H new ATOM 0 HB2 TRP A 28 14.984 -7.479 -3.126 1.00 0.00 H new ATOM 0 HB3 TRP A 28 13.979 -8.246 -1.912 1.00 0.00 H new ATOM 0 HD1 TRP A 28 11.751 -7.565 -4.779 1.00 0.00 H new ATOM 0 HE1 TRP A 28 11.478 -9.641 -6.264 1.00 0.00 H new ATOM 0 HE3 TRP A 28 15.631 -10.337 -2.959 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 12.727 -12.232 -6.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.062 -12.612 -3.835 1.00 0.00 H new ATOM 0 HH2 TRP A 28 14.612 -13.574 -5.608 1.00 0.00 H new ATOM 406 N CYS A 29 14.287 -4.910 -4.250 1.00 0.00 N ATOM 407 CA CYS A 29 14.364 -4.069 -5.435 1.00 0.00 C ATOM 408 C CYS A 29 14.129 -4.908 -6.694 1.00 0.00 C ATOM 409 O CYS A 29 14.698 -5.988 -6.843 1.00 0.00 O ATOM 410 CB CYS A 29 15.723 -3.372 -5.482 1.00 0.00 C ATOM 411 SG CYS A 29 16.115 -2.382 -4.015 1.00 0.00 S ATOM 0 H CYS A 29 15.184 -5.038 -3.781 1.00 0.00 H new ATOM 0 HA CYS A 29 13.586 -3.306 -5.391 1.00 0.00 H new ATOM 0 HB2 CYS A 29 16.499 -4.126 -5.613 1.00 0.00 H new ATOM 0 HB3 CYS A 29 15.755 -2.726 -6.359 1.00 0.00 H new ATOM 416 N LYS A 30 13.269 -4.405 -7.587 1.00 0.00 N ATOM 417 CA LYS A 30 12.986 -5.007 -8.885 1.00 0.00 C ATOM 418 C LYS A 30 12.751 -3.924 -9.937 1.00 0.00 C ATOM 419 O LYS A 30 12.254 -2.843 -9.630 1.00 0.00 O ATOM 420 CB LYS A 30 11.838 -6.024 -8.802 1.00 0.00 C ATOM 421 CG LYS A 30 10.532 -5.485 -8.197 1.00 0.00 C ATOM 422 CD LYS A 30 9.382 -6.495 -8.319 1.00 0.00 C ATOM 423 CE LYS A 30 9.693 -7.828 -7.628 1.00 0.00 C ATOM 424 NZ LYS A 30 8.537 -8.736 -7.668 1.00 0.00 N ATOM 0 H LYS A 30 12.741 -3.549 -7.419 1.00 0.00 H new ATOM 0 HA LYS A 30 13.861 -5.575 -9.201 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.629 -6.396 -9.805 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.170 -6.876 -8.209 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.692 -5.243 -7.146 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.255 -4.558 -8.699 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.479 -6.066 -7.884 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.173 -6.676 -9.373 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.546 -8.301 -8.114 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.978 -7.645 -6.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.352 -9.105 -6.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.701 -8.219 -8.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.739 -9.527 -8.312 1.00 0.00 H new ATOM 438 N VAL A 31 13.167 -4.223 -11.175 1.00 0.00 N ATOM 439 CA VAL A 31 13.387 -3.240 -12.231 1.00 0.00 C ATOM 440 C VAL A 31 12.087 -2.511 -12.599 1.00 0.00 C ATOM 441 O VAL A 31 11.151 -3.116 -13.123 1.00 0.00 O ATOM 442 CB VAL A 31 14.065 -3.883 -13.467 1.00 0.00 C ATOM 443 CG1 VAL A 31 14.672 -2.787 -14.357 1.00 0.00 C ATOM 444 CG2 VAL A 31 15.194 -4.868 -13.111 1.00 0.00 C ATOM 0 H VAL A 31 13.363 -5.179 -11.472 1.00 0.00 H new ATOM 0 HA VAL A 31 14.074 -2.487 -11.846 1.00 0.00 H new ATOM 0 HB VAL A 31 13.279 -4.439 -13.979 1.00 0.00 H new ATOM 0 HG11 VAL A 31 15.147 -3.245 -15.225 1.00 0.00 H new ATOM 0 HG12 VAL A 31 13.885 -2.111 -14.689 1.00 0.00 H new ATOM 0 HG13 VAL A 31 15.415 -2.227 -13.789 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.621 -5.278 -14.026 1.00 0.00 H new ATOM 0 HG22 VAL A 31 15.970 -4.346 -12.551 1.00 0.00 H new ATOM 0 HG23 VAL A 31 14.792 -5.679 -12.504 1.00 0.00 H new ATOM 454 N LEU A 32 12.062 -1.199 -12.320 1.00 0.00 N ATOM 455 CA LEU A 32 11.010 -0.263 -12.709 1.00 0.00 C ATOM 456 C LEU A 32 10.857 -0.217 -14.231 1.00 0.00 C ATOM 457 O LEU A 32 9.748 -0.317 -14.756 1.00 0.00 O ATOM 458 CB LEU A 32 11.347 1.125 -12.127 1.00 0.00 C ATOM 459 CG LEU A 32 10.410 2.275 -12.553 1.00 0.00 C ATOM 460 CD1 LEU A 32 8.962 2.048 -12.091 1.00 0.00 C ATOM 461 CD2 LEU A 32 10.936 3.596 -11.971 1.00 0.00 C ATOM 0 H LEU A 32 12.810 -0.747 -11.794 1.00 0.00 H new ATOM 0 HA LEU A 32 10.052 -0.594 -12.308 1.00 0.00 H new ATOM 0 HB2 LEU A 32 11.335 1.055 -11.039 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.365 1.383 -12.419 1.00 0.00 H new ATOM 0 HG LEU A 32 10.402 2.313 -13.642 1.00 0.00 H new ATOM 0 HD11 LEU A 32 8.342 2.884 -12.415 1.00 0.00 H new ATOM 0 HD12 LEU A 32 8.582 1.124 -12.526 1.00 0.00 H new ATOM 0 HD13 LEU A 32 8.934 1.975 -11.004 1.00 0.00 H new ATOM 0 HD21 LEU A 32 10.278 4.412 -12.269 1.00 0.00 H new ATOM 0 HD22 LEU A 32 10.962 3.529 -10.883 1.00 0.00 H new ATOM 0 HD23 LEU A 32 11.941 3.785 -12.347 1.00 0.00 H new ATOM 473 N LEU A 33 11.993 -0.041 -14.906 1.00 0.00 N ATOM 474 CA LEU A 33 12.121 0.093 -16.351 1.00 0.00 C ATOM 475 C LEU A 33 11.818 -1.240 -17.048 1.00 0.00 C ATOM 476 O LEU A 33 12.241 -2.305 -16.603 1.00 0.00 O ATOM 477 CB LEU A 33 13.537 0.586 -16.705 1.00 0.00 C ATOM 478 CG LEU A 33 13.892 1.998 -16.182 1.00 0.00 C ATOM 479 CD1 LEU A 33 15.348 2.324 -16.547 1.00 0.00 C ATOM 480 CD2 LEU A 33 12.965 3.088 -16.745 1.00 0.00 C ATOM 0 H LEU A 33 12.894 0.014 -14.431 1.00 0.00 H new ATOM 0 HA LEU A 33 11.396 0.826 -16.703 1.00 0.00 H new ATOM 0 HB2 LEU A 33 14.262 -0.124 -16.307 1.00 0.00 H new ATOM 0 HB3 LEU A 33 13.646 0.579 -17.789 1.00 0.00 H new ATOM 0 HG LEU A 33 13.759 1.988 -15.100 1.00 0.00 H new ATOM 0 HD11 LEU A 33 15.601 3.319 -16.180 1.00 0.00 H new ATOM 0 HD12 LEU A 33 16.011 1.589 -16.090 1.00 0.00 H new ATOM 0 HD13 LEU A 33 15.467 2.296 -17.630 1.00 0.00 H new ATOM 0 HD21 LEU A 33 13.259 4.058 -16.345 1.00 0.00 H new ATOM 0 HD22 LEU A 33 13.042 3.105 -17.832 1.00 0.00 H new ATOM 0 HD23 LEU A 33 11.936 2.874 -16.458 1.00 0.00 H new HETATM 492 N NH2 A 34 11.076 -1.180 -18.158 1.00 0.00 N TER 495 NH2 A 34