USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 221 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 Set 1.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 170:sc= -1.18! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -12.5! C(o=-12!,f=-18!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot -4:sc= 0.797 USER MOD Single : A 29 THR OG1 : rot 180:sc= -1.87! USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N VAL A 2 2.836 2.242 9.463 1.00 15.00 N ATOM 19 CA VAL A 2 1.743 1.853 8.526 1.00 15.00 C ATOM 20 C VAL A 2 0.438 1.622 9.299 1.00 15.00 C ATOM 21 O VAL A 2 -0.435 2.465 9.325 1.00 15.00 O ATOM 22 CB VAL A 2 2.231 0.562 7.864 1.00 15.00 C ATOM 23 CG1 VAL A 2 1.210 0.093 6.826 1.00 15.00 C ATOM 24 CG2 VAL A 2 3.569 0.825 7.169 1.00 15.00 C ATOM 0 HA VAL A 2 1.531 2.626 7.788 1.00 15.00 H new ATOM 0 HB VAL A 2 2.353 -0.208 8.625 1.00 15.00 H new ATOM 0 HG11 VAL A 2 1.563 -0.826 6.358 1.00 15.00 H new ATOM 0 HG12 VAL A 2 0.253 -0.092 7.315 1.00 15.00 H new ATOM 0 HG13 VAL A 2 1.085 0.863 6.065 1.00 15.00 H new ATOM 0 HG21 VAL A 2 3.920 -0.092 6.696 1.00 15.00 H new ATOM 0 HG22 VAL A 2 3.440 1.597 6.411 1.00 15.00 H new ATOM 0 HG23 VAL A 2 4.302 1.157 7.904 1.00 15.00 H new ATOM 34 N THR A 3 0.304 0.491 9.932 1.00 15.00 N ATOM 35 CA THR A 3 -0.941 0.208 10.706 1.00 15.00 C ATOM 36 C THR A 3 -2.176 0.491 9.847 1.00 15.00 C ATOM 37 O THR A 3 -2.696 1.589 9.830 1.00 15.00 O ATOM 38 CB THR A 3 -0.892 1.161 11.901 1.00 15.00 C ATOM 39 OG1 THR A 3 0.208 0.820 12.732 1.00 15.00 O ATOM 40 CG2 THR A 3 -2.192 1.048 12.699 1.00 15.00 C ATOM 0 H THR A 3 1.002 -0.252 9.948 1.00 15.00 H new ATOM 0 HA THR A 3 -1.003 -0.835 11.018 1.00 15.00 H new ATOM 0 HB THR A 3 -0.775 2.185 11.546 1.00 15.00 H new ATOM 0 HG1 THR A 3 0.242 1.431 13.497 1.00 15.00 H new ATOM 0 HG21 THR A 3 -2.156 1.727 13.551 1.00 15.00 H new ATOM 0 HG22 THR A 3 -3.035 1.311 12.060 1.00 15.00 H new ATOM 0 HG23 THR A 3 -2.312 0.025 13.056 1.00 15.00 H new ATOM 48 N CYS A 4 -2.647 -0.493 9.132 1.00 15.00 N ATOM 49 CA CYS A 4 -3.846 -0.284 8.273 1.00 15.00 C ATOM 50 C CYS A 4 -4.610 -1.602 8.105 1.00 15.00 C ATOM 51 O CYS A 4 -4.394 -2.551 8.832 1.00 15.00 O ATOM 52 CB CYS A 4 -3.285 0.193 6.933 1.00 15.00 C ATOM 53 SG CYS A 4 -1.964 -0.923 6.399 1.00 15.00 S ATOM 0 H CYS A 4 -2.253 -1.433 9.106 1.00 15.00 H new ATOM 0 HA CYS A 4 -4.547 0.433 8.699 1.00 15.00 H new ATOM 0 HB2 CYS A 4 -4.077 0.221 6.184 1.00 15.00 H new ATOM 0 HB3 CYS A 4 -2.901 1.209 7.028 1.00 15.00 H new ATOM 58 N GLU A 5 -5.500 -1.669 7.152 1.00 15.00 N ATOM 59 CA GLU A 5 -6.271 -2.929 6.940 1.00 15.00 C ATOM 60 C GLU A 5 -5.685 -3.720 5.768 1.00 15.00 C ATOM 61 O GLU A 5 -5.365 -3.158 4.740 1.00 15.00 O ATOM 62 CB GLU A 5 -7.694 -2.475 6.615 1.00 15.00 C ATOM 63 CG GLU A 5 -8.582 -2.664 7.844 1.00 15.00 C ATOM 64 CD GLU A 5 -8.533 -1.404 8.708 1.00 15.00 C ATOM 65 OE1 GLU A 5 -7.857 -0.466 8.317 1.00 15.00 O ATOM 66 OE2 GLU A 5 -9.174 -1.395 9.746 1.00 15.00 O ATOM 0 H GLU A 5 -5.727 -0.908 6.512 1.00 15.00 H new ATOM 0 HA GLU A 5 -6.238 -3.581 7.813 1.00 15.00 H new ATOM 0 HB2 GLU A 5 -7.693 -1.428 6.312 1.00 15.00 H new ATOM 0 HB3 GLU A 5 -8.088 -3.049 5.777 1.00 15.00 H new ATOM 0 HG2 GLU A 5 -9.608 -2.867 7.537 1.00 15.00 H new ATOM 0 HG3 GLU A 5 -8.245 -3.526 8.420 1.00 15.00 H new ATOM 73 N PRO A 6 -5.568 -5.007 5.963 1.00 15.00 N ATOM 74 CA PRO A 6 -5.017 -5.892 4.908 1.00 15.00 C ATOM 75 C PRO A 6 -6.005 -6.017 3.746 1.00 15.00 C ATOM 76 O PRO A 6 -7.001 -6.708 3.833 1.00 15.00 O ATOM 77 CB PRO A 6 -4.833 -7.229 5.622 1.00 15.00 C ATOM 78 CG PRO A 6 -5.803 -7.193 6.759 1.00 15.00 C ATOM 79 CD PRO A 6 -5.937 -5.751 7.171 1.00 15.00 C ATOM 0 HA PRO A 6 -4.089 -5.519 4.474 1.00 15.00 H new ATOM 0 HB2 PRO A 6 -5.038 -8.065 4.954 1.00 15.00 H new ATOM 0 HB3 PRO A 6 -3.810 -7.349 5.979 1.00 15.00 H new ATOM 0 HG2 PRO A 6 -6.768 -7.600 6.457 1.00 15.00 H new ATOM 0 HG3 PRO A 6 -5.447 -7.801 7.590 1.00 15.00 H new ATOM 0 HD2 PRO A 6 -6.953 -5.519 7.489 1.00 15.00 H new ATOM 0 HD3 PRO A 6 -5.279 -5.511 8.006 1.00 15.00 H new ATOM 87 N GLY A 7 -5.736 -5.345 2.660 1.00 15.00 N ATOM 88 CA GLY A 7 -6.657 -5.412 1.490 1.00 15.00 C ATOM 89 C GLY A 7 -7.251 -4.026 1.240 1.00 15.00 C ATOM 90 O GLY A 7 -8.350 -3.891 0.739 1.00 15.00 O ATOM 0 H GLY A 7 -4.916 -4.751 2.532 1.00 15.00 H new ATOM 0 HA2 GLY A 7 -6.118 -5.755 0.607 1.00 15.00 H new ATOM 0 HA3 GLY A 7 -7.452 -6.133 1.678 1.00 15.00 H new ATOM 94 N THR A 8 -6.534 -2.994 1.592 1.00 15.00 N ATOM 95 CA THR A 8 -7.057 -1.611 1.385 1.00 15.00 C ATOM 96 C THR A 8 -5.980 -0.708 0.768 1.00 15.00 C ATOM 97 O THR A 8 -6.282 0.220 0.048 1.00 15.00 O ATOM 98 CB THR A 8 -7.428 -1.124 2.787 1.00 15.00 C ATOM 99 OG1 THR A 8 -8.438 -1.965 3.325 1.00 15.00 O ATOM 100 CG2 THR A 8 -7.944 0.314 2.713 1.00 15.00 C ATOM 0 H THR A 8 -5.607 -3.048 2.015 1.00 15.00 H new ATOM 0 HA THR A 8 -7.905 -1.590 0.701 1.00 15.00 H new ATOM 0 HB THR A 8 -6.547 -1.156 3.428 1.00 15.00 H new ATOM 0 HG1 THR A 8 -8.676 -1.656 4.224 1.00 15.00 H new ATOM 0 HG21 THR A 8 -8.207 0.658 3.713 1.00 15.00 H new ATOM 0 HG22 THR A 8 -7.168 0.958 2.300 1.00 15.00 H new ATOM 0 HG23 THR A 8 -8.825 0.352 2.073 1.00 15.00 H new ATOM 108 N THR A 9 -4.732 -0.978 1.055 1.00 15.00 N ATOM 109 CA THR A 9 -3.617 -0.146 0.501 1.00 15.00 C ATOM 110 C THR A 9 -3.958 1.347 0.568 1.00 15.00 C ATOM 111 O THR A 9 -4.954 1.746 1.137 1.00 15.00 O ATOM 112 CB THR A 9 -3.438 -0.607 -0.951 1.00 15.00 C ATOM 113 OG1 THR A 9 -2.202 -0.116 -1.449 1.00 15.00 O ATOM 114 CG2 THR A 9 -4.581 -0.079 -1.821 1.00 15.00 C ATOM 0 H THR A 9 -4.433 -1.747 1.655 1.00 15.00 H new ATOM 0 HA THR A 9 -2.700 -0.273 1.076 1.00 15.00 H new ATOM 0 HB THR A 9 -3.445 -1.697 -0.981 1.00 15.00 H new ATOM 0 HG1 THR A 9 -2.007 -0.537 -2.312 1.00 15.00 H new ATOM 0 HG21 THR A 9 -4.441 -0.414 -2.849 1.00 15.00 H new ATOM 0 HG22 THR A 9 -5.531 -0.457 -1.443 1.00 15.00 H new ATOM 0 HG23 THR A 9 -4.587 1.011 -1.792 1.00 15.00 H new ATOM 122 N PHE A 10 -3.125 2.176 -0.005 1.00 15.00 N ATOM 123 CA PHE A 10 -3.385 3.644 0.025 1.00 15.00 C ATOM 124 C PHE A 10 -2.196 4.400 -0.579 1.00 15.00 C ATOM 125 O PHE A 10 -1.349 3.822 -1.232 1.00 15.00 O ATOM 126 CB PHE A 10 -3.545 3.996 1.507 1.00 15.00 C ATOM 127 CG PHE A 10 -2.455 3.323 2.311 1.00 15.00 C ATOM 128 CD1 PHE A 10 -1.190 3.916 2.410 1.00 15.00 C ATOM 129 CD2 PHE A 10 -2.712 2.110 2.962 1.00 15.00 C ATOM 130 CE1 PHE A 10 -0.182 3.293 3.157 1.00 15.00 C ATOM 131 CE2 PHE A 10 -1.703 1.488 3.709 1.00 15.00 C ATOM 132 CZ PHE A 10 -0.439 2.080 3.807 1.00 15.00 C ATOM 0 H PHE A 10 -2.274 1.898 -0.493 1.00 15.00 H new ATOM 0 HA PHE A 10 -4.268 3.917 -0.553 1.00 15.00 H new ATOM 0 HB2 PHE A 10 -3.495 5.077 1.642 1.00 15.00 H new ATOM 0 HB3 PHE A 10 -4.524 3.675 1.863 1.00 15.00 H new ATOM 0 HD1 PHE A 10 -0.992 4.853 1.911 1.00 15.00 H new ATOM 0 HD2 PHE A 10 -3.688 1.654 2.888 1.00 15.00 H new ATOM 0 HE1 PHE A 10 0.794 3.749 3.232 1.00 15.00 H new ATOM 0 HE2 PHE A 10 -1.901 0.552 4.209 1.00 15.00 H new ATOM 0 HZ PHE A 10 0.338 1.601 4.384 1.00 15.00 H new ATOM 142 N LYS A 11 -2.125 5.685 -0.364 1.00 15.00 N ATOM 143 CA LYS A 11 -0.987 6.473 -0.922 1.00 15.00 C ATOM 144 C LYS A 11 -0.276 7.232 0.200 1.00 15.00 C ATOM 145 O LYS A 11 -0.854 8.073 0.858 1.00 15.00 O ATOM 146 CB LYS A 11 -1.622 7.452 -1.911 1.00 15.00 C ATOM 147 CG LYS A 11 -0.727 7.581 -3.144 1.00 15.00 C ATOM 148 CD LYS A 11 -1.571 7.401 -4.406 1.00 15.00 C ATOM 149 CE LYS A 11 -0.733 7.762 -5.635 1.00 15.00 C ATOM 150 NZ LYS A 11 -1.075 6.726 -6.648 1.00 15.00 N ATOM 0 H LYS A 11 -2.804 6.224 0.173 1.00 15.00 H new ATOM 0 HA LYS A 11 -0.243 5.838 -1.403 1.00 15.00 H new ATOM 0 HB2 LYS A 11 -2.612 7.101 -2.202 1.00 15.00 H new ATOM 0 HB3 LYS A 11 -1.755 8.426 -1.441 1.00 15.00 H new ATOM 0 HG2 LYS A 11 -0.242 8.557 -3.154 1.00 15.00 H new ATOM 0 HG3 LYS A 11 0.064 6.832 -3.113 1.00 15.00 H new ATOM 0 HD2 LYS A 11 -1.919 6.371 -4.480 1.00 15.00 H new ATOM 0 HD3 LYS A 11 -2.457 8.034 -4.358 1.00 15.00 H new ATOM 0 HE2 LYS A 11 -0.972 8.762 -5.996 1.00 15.00 H new ATOM 0 HE3 LYS A 11 0.332 7.752 -5.404 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 -0.540 6.905 -7.522 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 -0.831 5.785 -6.278 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 -2.094 6.764 -6.853 1.00 15.00 H new ATOM 164 N ASP A 12 0.977 6.941 0.422 1.00 15.00 N ATOM 165 CA ASP A 12 1.726 7.644 1.502 1.00 15.00 C ATOM 166 C ASP A 12 2.680 8.674 0.896 1.00 15.00 C ATOM 167 O ASP A 12 2.888 9.741 1.439 1.00 15.00 O ATOM 168 CB ASP A 12 2.512 6.544 2.215 1.00 15.00 C ATOM 169 CG ASP A 12 3.088 7.094 3.520 1.00 15.00 C ATOM 170 OD1 ASP A 12 2.863 8.261 3.798 1.00 15.00 O ATOM 171 OD2 ASP A 12 3.746 6.341 4.220 1.00 15.00 O ATOM 0 H ASP A 12 1.514 6.247 -0.098 1.00 15.00 H new ATOM 0 HA ASP A 12 1.066 8.182 2.182 1.00 15.00 H new ATOM 0 HB2 ASP A 12 1.862 5.693 2.422 1.00 15.00 H new ATOM 0 HB3 ASP A 12 3.316 6.183 1.574 1.00 15.00 H new ATOM 176 N LYS A 13 3.260 8.358 -0.226 1.00 15.00 N ATOM 177 CA LYS A 13 4.202 9.310 -0.878 1.00 15.00 C ATOM 178 C LYS A 13 3.938 9.346 -2.390 1.00 15.00 C ATOM 179 O LYS A 13 2.821 9.549 -2.823 1.00 15.00 O ATOM 180 CB LYS A 13 5.598 8.758 -0.573 1.00 15.00 C ATOM 181 CG LYS A 13 5.668 8.318 0.892 1.00 15.00 C ATOM 182 CD LYS A 13 7.128 8.104 1.297 1.00 15.00 C ATOM 183 CE LYS A 13 7.316 8.516 2.760 1.00 15.00 C ATOM 184 NZ LYS A 13 8.576 9.309 2.780 1.00 15.00 N ATOM 0 H LYS A 13 3.122 7.478 -0.723 1.00 15.00 H new ATOM 0 HA LYS A 13 4.090 10.331 -0.514 1.00 15.00 H new ATOM 0 HB2 LYS A 13 5.817 7.914 -1.227 1.00 15.00 H new ATOM 0 HB3 LYS A 13 6.352 9.519 -0.771 1.00 15.00 H new ATOM 0 HG2 LYS A 13 5.210 9.073 1.531 1.00 15.00 H new ATOM 0 HG3 LYS A 13 5.103 7.397 1.032 1.00 15.00 H new ATOM 0 HD2 LYS A 13 7.404 7.058 1.164 1.00 15.00 H new ATOM 0 HD3 LYS A 13 7.785 8.691 0.655 1.00 15.00 H new ATOM 0 HE2 LYS A 13 6.472 9.108 3.115 1.00 15.00 H new ATOM 0 HE3 LYS A 13 7.389 7.643 3.409 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 8.771 9.626 3.751 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 9.363 8.718 2.444 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 8.475 10.137 2.159 1.00 15.00 H new ATOM 198 N CYS A 14 4.946 9.147 -3.198 1.00 15.00 N ATOM 199 CA CYS A 14 4.725 9.170 -4.672 1.00 15.00 C ATOM 200 C CYS A 14 4.304 7.781 -5.161 1.00 15.00 C ATOM 201 O CYS A 14 4.260 7.517 -6.346 1.00 15.00 O ATOM 202 CB CYS A 14 6.077 9.562 -5.274 1.00 15.00 C ATOM 203 SG CYS A 14 6.758 10.977 -4.372 1.00 15.00 S ATOM 0 H CYS A 14 5.906 8.971 -2.903 1.00 15.00 H new ATOM 0 HA CYS A 14 3.936 9.865 -4.960 1.00 15.00 H new ATOM 0 HB2 CYS A 14 6.767 8.720 -5.223 1.00 15.00 H new ATOM 0 HB3 CYS A 14 5.958 9.813 -6.328 1.00 15.00 H new ATOM 208 N ASN A 15 3.992 6.890 -4.257 1.00 15.00 N ATOM 209 CA ASN A 15 3.575 5.520 -4.674 1.00 15.00 C ATOM 210 C ASN A 15 2.456 5.005 -3.767 1.00 15.00 C ATOM 211 O ASN A 15 2.075 5.645 -2.807 1.00 15.00 O ATOM 212 CB ASN A 15 4.826 4.657 -4.517 1.00 15.00 C ATOM 213 CG ASN A 15 5.906 5.140 -5.487 1.00 15.00 C ATOM 214 OD1 ASN A 15 5.698 5.163 -6.684 1.00 15.00 O ATOM 215 ND2 ASN A 15 7.060 5.527 -5.016 1.00 15.00 N ATOM 0 H ASN A 15 4.008 7.052 -3.250 1.00 15.00 H new ATOM 0 HA ASN A 15 3.191 5.502 -5.694 1.00 15.00 H new ATOM 0 HB2 ASN A 15 5.192 4.712 -3.492 1.00 15.00 H new ATOM 0 HB3 ASN A 15 4.587 3.612 -4.714 1.00 15.00 H new ATOM 0 HD21 ASN A 15 7.789 5.849 -5.653 1.00 15.00 H new ATOM 0 HD22 ASN A 15 7.233 5.507 -4.011 1.00 15.00 H new ATOM 222 N THR A 16 1.930 3.849 -4.064 1.00 15.00 N ATOM 223 CA THR A 16 0.836 3.285 -3.222 1.00 15.00 C ATOM 224 C THR A 16 1.374 2.147 -2.359 1.00 15.00 C ATOM 225 O THR A 16 2.024 1.238 -2.835 1.00 15.00 O ATOM 226 CB THR A 16 -0.212 2.778 -4.220 1.00 15.00 C ATOM 227 OG1 THR A 16 -1.030 3.863 -4.631 1.00 15.00 O ATOM 228 CG2 THR A 16 -1.083 1.701 -3.568 1.00 15.00 C ATOM 0 H THR A 16 2.211 3.269 -4.855 1.00 15.00 H new ATOM 0 HA THR A 16 0.412 4.020 -2.538 1.00 15.00 H new ATOM 0 HB THR A 16 0.295 2.348 -5.084 1.00 15.00 H new ATOM 0 HG1 THR A 16 -1.700 3.543 -5.270 1.00 15.00 H new ATOM 0 HG21 THR A 16 -1.824 1.348 -4.286 1.00 15.00 H new ATOM 0 HG22 THR A 16 -0.456 0.867 -3.254 1.00 15.00 H new ATOM 0 HG23 THR A 16 -1.591 2.120 -2.699 1.00 15.00 H new ATOM 236 N CYS A 17 1.105 2.202 -1.089 1.00 15.00 N ATOM 237 CA CYS A 17 1.595 1.144 -0.171 1.00 15.00 C ATOM 238 C CYS A 17 0.467 0.169 0.169 1.00 15.00 C ATOM 239 O CYS A 17 -0.493 0.512 0.832 1.00 15.00 O ATOM 240 CB CYS A 17 2.062 1.909 1.062 1.00 15.00 C ATOM 241 SG CYS A 17 3.751 1.405 1.479 1.00 15.00 S ATOM 0 H CYS A 17 0.562 2.941 -0.644 1.00 15.00 H new ATOM 0 HA CYS A 17 2.392 0.539 -0.603 1.00 15.00 H new ATOM 0 HB2 CYS A 17 2.027 2.982 0.873 1.00 15.00 H new ATOM 0 HB3 CYS A 17 1.394 1.711 1.901 1.00 15.00 H new ATOM 246 N ARG A 18 0.579 -1.048 -0.292 1.00 15.00 N ATOM 247 CA ARG A 18 -0.477 -2.061 -0.015 1.00 15.00 C ATOM 248 C ARG A 18 -0.405 -2.514 1.445 1.00 15.00 C ATOM 249 O ARG A 18 0.630 -2.928 1.929 1.00 15.00 O ATOM 250 CB ARG A 18 -0.158 -3.223 -0.961 1.00 15.00 C ATOM 251 CG ARG A 18 -0.823 -4.507 -0.456 1.00 15.00 C ATOM 252 CD ARG A 18 -2.345 -4.338 -0.464 1.00 15.00 C ATOM 253 NE ARG A 18 -2.881 -5.709 -0.700 1.00 15.00 N ATOM 254 CZ ARG A 18 -4.045 -5.866 -1.270 1.00 15.00 C ATOM 255 NH1 ARG A 18 -4.933 -4.910 -1.220 1.00 15.00 N ATOM 256 NH2 ARG A 18 -4.322 -6.982 -1.888 1.00 15.00 N ATOM 0 H ARG A 18 1.362 -1.385 -0.852 1.00 15.00 H new ATOM 0 HA ARG A 18 -1.483 -1.671 -0.172 1.00 15.00 H new ATOM 0 HB2 ARG A 18 -0.511 -2.992 -1.966 1.00 15.00 H new ATOM 0 HB3 ARG A 18 0.921 -3.364 -1.026 1.00 15.00 H new ATOM 0 HG2 ARG A 18 -0.538 -5.348 -1.088 1.00 15.00 H new ATOM 0 HG3 ARG A 18 -0.478 -4.734 0.553 1.00 15.00 H new ATOM 0 HD2 ARG A 18 -2.702 -3.931 0.482 1.00 15.00 H new ATOM 0 HD3 ARG A 18 -2.662 -3.649 -1.247 1.00 15.00 H new ATOM 0 HE ARG A 18 -2.338 -6.525 -0.416 1.00 15.00 H new ATOM 0 HH11 ARG A 18 -4.718 -4.039 -0.735 1.00 15.00 H new ATOM 0 HH12 ARG A 18 -5.842 -5.034 -1.666 1.00 15.00 H new ATOM 0 HH21 ARG A 18 -3.629 -7.730 -1.925 1.00 15.00 H new ATOM 0 HH22 ARG A 18 -5.231 -7.106 -2.334 1.00 15.00 H new ATOM 270 N CYS A 19 -1.499 -2.439 2.150 1.00 15.00 N ATOM 271 CA CYS A 19 -1.492 -2.866 3.578 1.00 15.00 C ATOM 272 C CYS A 19 -1.153 -4.354 3.687 1.00 15.00 C ATOM 273 O CYS A 19 -1.848 -5.198 3.157 1.00 15.00 O ATOM 274 CB CYS A 19 -2.912 -2.606 4.072 1.00 15.00 C ATOM 275 SG CYS A 19 -2.927 -2.622 5.881 1.00 15.00 S ATOM 0 H CYS A 19 -2.396 -2.101 1.801 1.00 15.00 H new ATOM 0 HA CYS A 19 -0.748 -2.328 4.165 1.00 15.00 H new ATOM 0 HB2 CYS A 19 -3.268 -1.644 3.702 1.00 15.00 H new ATOM 0 HB3 CYS A 19 -3.589 -3.367 3.684 1.00 15.00 H new ATOM 280 N GLY A 20 -0.093 -4.681 4.373 1.00 15.00 N ATOM 281 CA GLY A 20 0.286 -6.115 4.516 1.00 15.00 C ATOM 282 C GLY A 20 -0.946 -6.929 4.917 1.00 15.00 C ATOM 283 O GLY A 20 -2.003 -6.388 5.175 1.00 15.00 O ATOM 0 H GLY A 20 0.526 -4.019 4.840 1.00 15.00 H new ATOM 0 HA2 GLY A 20 0.694 -6.490 3.577 1.00 15.00 H new ATOM 0 HA3 GLY A 20 1.067 -6.223 5.268 1.00 15.00 H new ATOM 287 N SER A 21 -0.817 -8.225 4.973 1.00 15.00 N ATOM 288 CA SER A 21 -1.980 -9.075 5.358 1.00 15.00 C ATOM 289 C SER A 21 -2.255 -8.947 6.858 1.00 15.00 C ATOM 290 O SER A 21 -3.250 -9.431 7.361 1.00 15.00 O ATOM 291 CB SER A 21 -1.555 -10.500 5.010 1.00 15.00 C ATOM 292 OG SER A 21 -2.650 -11.185 4.416 1.00 15.00 O ATOM 0 H SER A 21 0.043 -8.733 4.769 1.00 15.00 H new ATOM 0 HA SER A 21 -2.896 -8.784 4.843 1.00 15.00 H new ATOM 0 HB2 SER A 21 -0.708 -10.482 4.325 1.00 15.00 H new ATOM 0 HB3 SER A 21 -1.228 -11.024 5.908 1.00 15.00 H new ATOM 0 HG SER A 21 -2.380 -12.100 4.190 1.00 15.00 H new ATOM 298 N ASP A 22 -1.380 -8.300 7.578 1.00 15.00 N ATOM 299 CA ASP A 22 -1.590 -8.141 9.047 1.00 15.00 C ATOM 300 C ASP A 22 -1.286 -6.704 9.477 1.00 15.00 C ATOM 301 O ASP A 22 -0.648 -6.469 10.484 1.00 15.00 O ATOM 302 CB ASP A 22 -0.607 -9.116 9.696 1.00 15.00 C ATOM 303 CG ASP A 22 0.807 -8.838 9.179 1.00 15.00 C ATOM 304 OD1 ASP A 22 0.946 -7.982 8.321 1.00 15.00 O ATOM 305 OD2 ASP A 22 1.727 -9.487 9.651 1.00 15.00 O ATOM 0 H ASP A 22 -0.528 -7.874 7.213 1.00 15.00 H new ATOM 0 HA ASP A 22 -2.620 -8.345 9.339 1.00 15.00 H new ATOM 0 HB2 ASP A 22 -0.636 -9.010 10.780 1.00 15.00 H new ATOM 0 HB3 ASP A 22 -0.893 -10.143 9.468 1.00 15.00 H new ATOM 310 N GLY A 23 -1.740 -5.738 8.724 1.00 15.00 N ATOM 311 CA GLY A 23 -1.478 -4.317 9.093 1.00 15.00 C ATOM 312 C GLY A 23 0.000 -4.137 9.449 1.00 15.00 C ATOM 313 O GLY A 23 0.803 -5.034 9.287 1.00 15.00 O ATOM 0 H GLY A 23 -2.281 -5.872 7.870 1.00 15.00 H new ATOM 0 HA2 GLY A 23 -1.744 -3.662 8.264 1.00 15.00 H new ATOM 0 HA3 GLY A 23 -2.103 -4.030 9.939 1.00 15.00 H new ATOM 317 N LYS A 24 0.365 -2.978 9.932 1.00 15.00 N ATOM 318 CA LYS A 24 1.792 -2.737 10.297 1.00 15.00 C ATOM 319 C LYS A 24 2.713 -3.309 9.218 1.00 15.00 C ATOM 320 O LYS A 24 3.737 -3.897 9.507 1.00 15.00 O ATOM 321 CB LYS A 24 1.994 -3.477 11.619 1.00 15.00 C ATOM 322 CG LYS A 24 1.889 -2.491 12.782 1.00 15.00 C ATOM 323 CD LYS A 24 1.697 -3.264 14.088 1.00 15.00 C ATOM 324 CE LYS A 24 0.388 -2.834 14.753 1.00 15.00 C ATOM 325 NZ LYS A 24 0.731 -2.632 16.188 1.00 15.00 N ATOM 0 H LYS A 24 -0.262 -2.189 10.089 1.00 15.00 H new ATOM 0 HA LYS A 24 2.023 -1.675 10.386 1.00 15.00 H new ATOM 0 HB2 LYS A 24 1.245 -4.262 11.726 1.00 15.00 H new ATOM 0 HB3 LYS A 24 2.969 -3.964 11.629 1.00 15.00 H new ATOM 0 HG2 LYS A 24 2.790 -1.880 12.837 1.00 15.00 H new ATOM 0 HG3 LYS A 24 1.052 -1.811 12.622 1.00 15.00 H new ATOM 0 HD2 LYS A 24 1.680 -4.335 13.889 1.00 15.00 H new ATOM 0 HD3 LYS A 24 2.536 -3.078 14.759 1.00 15.00 H new ATOM 0 HE2 LYS A 24 0.002 -1.918 14.307 1.00 15.00 H new ATOM 0 HE3 LYS A 24 -0.383 -3.595 14.635 1.00 15.00 H new ATOM 0 HZ1 LYS A 24 -0.118 -2.335 16.710 1.00 15.00 H new ATOM 0 HZ2 LYS A 24 1.089 -3.523 16.588 1.00 15.00 H new ATOM 0 HZ3 LYS A 24 1.462 -1.897 16.270 1.00 15.00 H new ATOM 339 N SER A 25 2.355 -3.142 7.976 1.00 15.00 N ATOM 340 CA SER A 25 3.204 -3.675 6.873 1.00 15.00 C ATOM 341 C SER A 25 2.748 -3.086 5.537 1.00 15.00 C ATOM 342 O SER A 25 1.570 -3.017 5.250 1.00 15.00 O ATOM 343 CB SER A 25 2.982 -5.186 6.900 1.00 15.00 C ATOM 344 OG SER A 25 3.690 -5.745 8.000 1.00 15.00 O ATOM 0 H SER A 25 1.509 -2.658 7.676 1.00 15.00 H new ATOM 0 HA SER A 25 4.257 -3.419 6.993 1.00 15.00 H new ATOM 0 HB2 SER A 25 1.918 -5.407 6.987 1.00 15.00 H new ATOM 0 HB3 SER A 25 3.325 -5.632 5.967 1.00 15.00 H new ATOM 0 HG SER A 25 4.203 -5.042 8.450 1.00 15.00 H new ATOM 350 N ALA A 26 3.668 -2.652 4.719 1.00 15.00 N ATOM 351 CA ALA A 26 3.270 -2.062 3.409 1.00 15.00 C ATOM 352 C ALA A 26 4.346 -2.327 2.349 1.00 15.00 C ATOM 353 O ALA A 26 5.525 -2.157 2.588 1.00 15.00 O ATOM 354 CB ALA A 26 3.130 -0.564 3.686 1.00 15.00 C ATOM 0 H ALA A 26 4.672 -2.680 4.899 1.00 15.00 H new ATOM 0 HA ALA A 26 2.347 -2.494 3.021 1.00 15.00 H new ATOM 0 HB1 ALA A 26 2.838 -0.050 2.770 1.00 15.00 H new ATOM 0 HB2 ALA A 26 2.369 -0.405 4.450 1.00 15.00 H new ATOM 0 HB3 ALA A 26 4.083 -0.168 4.036 1.00 15.00 H new ATOM 360 N ALA A 27 3.940 -2.749 1.181 1.00 15.00 N ATOM 361 CA ALA A 27 4.925 -3.038 0.096 1.00 15.00 C ATOM 362 C ALA A 27 5.324 -1.755 -0.629 1.00 15.00 C ATOM 363 O ALA A 27 6.481 -1.525 -0.920 1.00 15.00 O ATOM 364 CB ALA A 27 4.181 -3.958 -0.867 1.00 15.00 C ATOM 0 H ALA A 27 2.964 -2.907 0.930 1.00 15.00 H new ATOM 0 HA ALA A 27 5.840 -3.483 0.488 1.00 15.00 H new ATOM 0 HB1 ALA A 27 4.835 -4.220 -1.698 1.00 15.00 H new ATOM 0 HB2 ALA A 27 3.878 -4.865 -0.343 1.00 15.00 H new ATOM 0 HB3 ALA A 27 3.297 -3.447 -1.249 1.00 15.00 H new ATOM 370 N CYS A 28 4.365 -0.934 -0.936 1.00 15.00 N ATOM 371 CA CYS A 28 4.657 0.334 -1.658 1.00 15.00 C ATOM 372 C CYS A 28 5.184 0.035 -3.063 1.00 15.00 C ATOM 373 O CYS A 28 6.171 -0.650 -3.239 1.00 15.00 O ATOM 374 CB CYS A 28 5.708 1.059 -0.812 1.00 15.00 C ATOM 375 SG CYS A 28 4.906 2.379 0.134 1.00 15.00 S ATOM 0 H CYS A 28 3.381 -1.087 -0.716 1.00 15.00 H new ATOM 0 HA CYS A 28 3.765 0.948 -1.785 1.00 15.00 H new ATOM 0 HB2 CYS A 28 6.196 0.356 -0.137 1.00 15.00 H new ATOM 0 HB3 CYS A 28 6.484 1.476 -1.454 1.00 15.00 H new ATOM 380 N THR A 29 4.519 0.544 -4.067 1.00 15.00 N ATOM 381 CA THR A 29 4.966 0.291 -5.470 1.00 15.00 C ATOM 382 C THR A 29 6.342 0.913 -5.712 1.00 15.00 C ATOM 383 O THR A 29 7.126 0.419 -6.497 1.00 15.00 O ATOM 384 CB THR A 29 3.917 0.970 -6.356 1.00 15.00 C ATOM 385 OG1 THR A 29 4.138 2.374 -6.355 1.00 15.00 O ATOM 386 CG2 THR A 29 2.514 0.672 -5.825 1.00 15.00 C ATOM 0 H THR A 29 3.685 1.124 -3.977 1.00 15.00 H new ATOM 0 HA THR A 29 5.054 -0.775 -5.682 1.00 15.00 H new ATOM 0 HB THR A 29 4.002 0.586 -7.373 1.00 15.00 H new ATOM 0 HG1 THR A 29 3.469 2.811 -6.923 1.00 15.00 H new ATOM 0 HG21 THR A 29 1.774 1.158 -6.460 1.00 15.00 H new ATOM 0 HG22 THR A 29 2.345 -0.405 -5.829 1.00 15.00 H new ATOM 0 HG23 THR A 29 2.423 1.050 -4.807 1.00 15.00 H new ATOM 394 N LEU A 30 6.637 1.999 -5.052 1.00 15.00 N ATOM 395 CA LEU A 30 7.959 2.657 -5.255 1.00 15.00 C ATOM 396 C LEU A 30 8.121 3.052 -6.724 1.00 15.00 C ATOM 397 O LEU A 30 7.183 3.483 -7.365 1.00 15.00 O ATOM 398 CB LEU A 30 8.997 1.603 -4.865 1.00 15.00 C ATOM 399 CG LEU A 30 8.668 1.049 -3.478 1.00 15.00 C ATOM 400 CD1 LEU A 30 9.422 -0.264 -3.259 1.00 15.00 C ATOM 401 CD2 LEU A 30 9.090 2.063 -2.412 1.00 15.00 C ATOM 0 H LEU A 30 6.021 2.459 -4.382 1.00 15.00 H new ATOM 0 HA LEU A 30 8.066 3.565 -4.662 1.00 15.00 H new ATOM 0 HB2 LEU A 30 9.004 0.796 -5.598 1.00 15.00 H new ATOM 0 HB3 LEU A 30 9.994 2.043 -4.865 1.00 15.00 H new ATOM 0 HG LEU A 30 7.596 0.868 -3.405 1.00 15.00 H new ATOM 0 HD11 LEU A 30 9.187 -0.658 -2.270 1.00 15.00 H new ATOM 0 HD12 LEU A 30 9.123 -0.987 -4.018 1.00 15.00 H new ATOM 0 HD13 LEU A 30 10.495 -0.084 -3.332 1.00 15.00 H new ATOM 0 HD21 LEU A 30 8.856 1.670 -1.423 1.00 15.00 H new ATOM 0 HD22 LEU A 30 10.162 2.244 -2.486 1.00 15.00 H new ATOM 0 HD23 LEU A 30 8.553 2.999 -2.567 1.00 15.00 H new ATOM 413 N LYS A 31 9.300 2.909 -7.265 1.00 15.00 N ATOM 414 CA LYS A 31 9.512 3.274 -8.695 1.00 15.00 C ATOM 415 C LYS A 31 9.133 4.748 -8.923 1.00 15.00 C ATOM 416 O LYS A 31 8.983 5.195 -10.044 1.00 15.00 O ATOM 417 CB LYS A 31 8.599 2.299 -9.471 1.00 15.00 C ATOM 418 CG LYS A 31 7.668 3.044 -10.441 1.00 15.00 C ATOM 419 CD LYS A 31 6.557 2.101 -10.908 1.00 15.00 C ATOM 420 CE LYS A 31 5.394 2.154 -9.915 1.00 15.00 C ATOM 421 NZ LYS A 31 4.386 3.049 -10.550 1.00 15.00 N ATOM 0 H LYS A 31 10.125 2.556 -6.780 1.00 15.00 H new ATOM 0 HA LYS A 31 10.548 3.187 -9.022 1.00 15.00 H new ATOM 0 HB2 LYS A 31 9.213 1.590 -10.027 1.00 15.00 H new ATOM 0 HB3 LYS A 31 8.002 1.720 -8.766 1.00 15.00 H new ATOM 0 HG2 LYS A 31 7.237 3.916 -9.950 1.00 15.00 H new ATOM 0 HG3 LYS A 31 8.235 3.408 -11.298 1.00 15.00 H new ATOM 0 HD2 LYS A 31 6.214 2.389 -11.902 1.00 15.00 H new ATOM 0 HD3 LYS A 31 6.938 1.083 -10.985 1.00 15.00 H new ATOM 0 HE2 LYS A 31 4.983 1.161 -9.736 1.00 15.00 H new ATOM 0 HE3 LYS A 31 5.716 2.545 -8.950 1.00 15.00 H new ATOM 0 HZ1 LYS A 31 3.557 3.135 -9.928 1.00 15.00 H new ATOM 0 HZ2 LYS A 31 4.804 3.989 -10.703 1.00 15.00 H new ATOM 0 HZ3 LYS A 31 4.093 2.648 -11.464 1.00 15.00 H new ATOM 435 N ALA A 32 8.983 5.506 -7.870 1.00 15.00 N ATOM 436 CA ALA A 32 8.616 6.942 -8.034 1.00 15.00 C ATOM 437 C ALA A 32 9.242 7.782 -6.918 1.00 15.00 C ATOM 438 O ALA A 32 10.088 7.320 -6.178 1.00 15.00 O ATOM 439 CB ALA A 32 7.091 6.974 -7.933 1.00 15.00 C ATOM 0 H ALA A 32 9.098 5.194 -6.906 1.00 15.00 H new ATOM 0 HA ALA A 32 8.973 7.352 -8.978 1.00 15.00 H new ATOM 0 HB1 ALA A 32 6.740 8.000 -8.044 1.00 15.00 H new ATOM 0 HB2 ALA A 32 6.661 6.356 -8.722 1.00 15.00 H new ATOM 0 HB3 ALA A 32 6.783 6.588 -6.961 1.00 15.00 H new ATOM 445 N CYS A 33 8.829 9.012 -6.792 1.00 15.00 N ATOM 446 CA CYS A 33 9.397 9.885 -5.725 1.00 15.00 C ATOM 447 C CYS A 33 10.898 10.089 -5.953 1.00 15.00 C ATOM 448 O CYS A 33 11.628 9.141 -6.167 1.00 15.00 O ATOM 449 CB CYS A 33 9.152 9.125 -4.421 1.00 15.00 C ATOM 450 SG CYS A 33 8.251 10.186 -3.264 1.00 15.00 S ATOM 0 H CYS A 33 8.122 9.452 -7.382 1.00 15.00 H new ATOM 0 HA CYS A 33 8.940 10.874 -5.713 1.00 15.00 H new ATOM 0 HB2 CYS A 33 8.582 8.217 -4.618 1.00 15.00 H new ATOM 0 HB3 CYS A 33 10.101 8.816 -3.984 1.00 15.00 H new ATOM 455 N PRO A 34 11.307 11.327 -5.899 1.00 15.00 N ATOM 456 CA PRO A 34 12.738 11.666 -6.103 1.00 15.00 C ATOM 457 C PRO A 34 13.573 11.224 -4.898 1.00 15.00 C ATOM 458 O PRO A 34 14.716 10.835 -5.031 1.00 15.00 O ATOM 459 CB PRO A 34 12.729 13.187 -6.229 1.00 15.00 C ATOM 460 CG PRO A 34 11.496 13.627 -5.508 1.00 15.00 C ATOM 461 CD PRO A 34 10.487 12.517 -5.646 1.00 15.00 C ATOM 0 HA PRO A 34 13.175 11.172 -6.970 1.00 15.00 H new ATOM 0 HB2 PRO A 34 13.623 13.625 -5.786 1.00 15.00 H new ATOM 0 HB3 PRO A 34 12.707 13.496 -7.274 1.00 15.00 H new ATOM 0 HG2 PRO A 34 11.712 13.823 -4.458 1.00 15.00 H new ATOM 0 HG3 PRO A 34 11.111 14.554 -5.933 1.00 15.00 H new ATOM 0 HD2 PRO A 34 9.889 12.406 -4.742 1.00 15.00 H new ATOM 0 HD3 PRO A 34 9.794 12.706 -6.465 1.00 15.00 H new