USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 275 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 3 HIS : no HE2:sc= 0.402 K(o=3.2,f=-1.1!) USER MOD Set 1.2: A 18 ASN : amide:sc= 1.48 K(o=3.2,f=-1.5!) USER MOD Set 1.3: A 24 THR OG1 : rot -73:sc= 1.31 USER MOD Set 2.1: A 1 SER OG : rot 176:sc= 0.636 USER MOD Set 2.2: A 21 THR OG1 : rot -52:sc= 1.71 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.0561 X(o=-0.056,f=-0.062) USER MOD Single : A 6 THR OG1 : rot 179:sc= -0.63 USER MOD Single : A 7 GLN : amide:sc= 0.759 K(o=0.76,f=-0.2) USER MOD Single : A 10 ASN : amide:sc= -0.0248 K(o=-0.025,f=-1.4!) USER MOD Single : A 14 HIS : no HD1:sc= -0.399 K(o=-0.4,f=-1.1) USER MOD Single : A 17 LYS NZ :NH3+ 166:sc= 1.05 (180deg=0.913) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot -29:sc= 0.717 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 9.216 12.176 13.462 1.00 49.53 N ATOM 2 CA SER A 1 9.447 11.390 12.257 1.00 50.07 C ATOM 3 C SER A 1 8.296 10.427 11.998 1.00 50.51 C ATOM 4 O SER A 1 8.082 9.481 12.755 1.00 49.49 O ATOM 5 CB SER A 1 10.755 10.631 12.371 1.00 50.05 C ATOM 6 OG SER A 1 10.973 9.789 11.273 1.00 49.34 O ATOM 0 H1 SER A 1 10.016 12.823 13.613 1.00 49.53 H new ATOM 0 H2 SER A 1 8.341 12.727 13.354 1.00 49.53 H new ATOM 0 H3 SER A 1 9.126 11.540 14.280 1.00 49.53 H new ATOM 0 HA SER A 1 9.507 12.075 11.412 1.00 50.07 H new ATOM 0 HB2 SER A 1 11.579 11.340 12.453 1.00 50.05 H new ATOM 0 HB3 SER A 1 10.752 10.039 13.286 1.00 50.05 H new ATOM 0 HG SER A 1 11.852 9.363 11.357 1.00 49.34 H new ATOM 12 N GLN A 2 7.556 10.674 10.921 1.00 49.53 N ATOM 13 CA GLN A 2 6.432 9.822 10.553 1.00 50.07 C ATOM 14 C GLN A 2 6.830 8.817 9.481 1.00 50.51 C ATOM 15 O GLN A 2 7.814 9.013 8.767 1.00 49.49 O ATOM 16 CB GLN A 2 5.257 10.670 10.057 1.00 49.82 C ATOM 17 CG GLN A 2 4.741 11.675 11.072 1.00 49.82 C ATOM 18 CD GLN A 2 4.185 11.007 12.316 1.00 50.55 C ATOM 19 OE1 GLN A 2 3.312 10.138 12.233 1.00 49.45 O ATOM 20 NE2 GLN A 2 4.686 11.411 13.478 1.00 49.38 N ATOM 0 H GLN A 2 7.715 11.458 10.288 1.00 49.53 H new ATOM 0 HA GLN A 2 6.127 9.273 11.444 1.00 50.07 H new ATOM 0 HB2 GLN A 2 5.563 11.204 9.157 1.00 49.82 H new ATOM 0 HB3 GLN A 2 4.440 10.007 9.772 1.00 49.82 H new ATOM 0 HG2 GLN A 2 5.549 12.349 11.355 1.00 49.82 H new ATOM 0 HG3 GLN A 2 3.964 12.285 10.612 1.00 49.82 H new ATOM 0 HE21 GLN A 2 5.407 12.132 13.499 1.00 49.38 H new ATOM 0 HE22 GLN A 2 4.350 11.000 14.349 1.00 49.38 H new ATOM 29 N HIS A 3 6.059 7.740 9.370 1.00 49.53 N ATOM 30 CA HIS A 3 6.370 6.669 8.431 1.00 50.07 C ATOM 31 C HIS A 3 6.246 7.146 6.991 1.00 50.51 C ATOM 32 O HIS A 3 5.298 7.848 6.639 1.00 49.49 O ATOM 33 CB HIS A 3 5.454 5.463 8.664 1.00 49.92 C ATOM 34 CG HIS A 3 5.849 4.247 7.885 1.00 50.22 C ATOM 35 ND1 HIS A 3 6.971 3.504 8.185 1.00 49.30 N ATOM 36 CD2 HIS A 3 5.274 3.647 6.816 1.00 49.95 C ATOM 37 CE1 HIS A 3 7.068 2.497 7.334 1.00 50.25 C ATOM 38 NE2 HIS A 3 6.052 2.562 6.494 1.00 49.64 N ATOM 0 H HIS A 3 5.214 7.586 9.919 1.00 49.53 H new ATOM 0 HA HIS A 3 7.403 6.367 8.605 1.00 50.07 H new ATOM 0 HB2 HIS A 3 5.453 5.219 9.726 1.00 49.92 H new ATOM 0 HB3 HIS A 3 4.433 5.737 8.399 1.00 49.92 H new ATOM 0 HD1 HIS A 3 7.623 3.700 8.944 1.00 49.30 H new ATOM 0 HD2 HIS A 3 4.373 3.962 6.311 1.00 49.95 H new ATOM 0 HE1 HIS A 3 7.846 1.748 7.327 1.00 50.25 H new ATOM 46 N GLY A 4 7.209 6.762 6.160 1.00 49.53 N ATOM 47 CA GLY A 4 7.240 7.197 4.769 1.00 49.98 C ATOM 48 C GLY A 4 6.294 6.368 3.911 1.00 50.51 C ATOM 49 O GLY A 4 5.431 5.660 4.428 1.00 49.49 O ATOM 0 H GLY A 4 7.980 6.149 6.427 1.00 49.53 H new ATOM 0 HA2 GLY A 4 6.962 8.249 4.708 1.00 49.98 H new ATOM 0 HA3 GLY A 4 8.255 7.112 4.381 1.00 49.98 H new ATOM 53 N ARG A 5 6.460 6.462 2.596 1.00 49.53 N ATOM 54 CA ARG A 5 5.588 5.760 1.661 1.00 50.07 C ATOM 55 C ARG A 5 6.223 4.461 1.184 1.00 50.51 C ATOM 56 O ARG A 5 7.358 4.451 0.710 1.00 49.49 O ATOM 57 CB ARG A 5 5.174 6.640 0.491 1.00 49.82 C ATOM 58 CG ARG A 5 4.085 6.056 -0.396 1.00 49.82 C ATOM 59 CD ARG A 5 3.710 6.912 -1.550 1.00 50.20 C ATOM 60 NE ARG A 5 2.586 6.417 -2.327 1.00 49.30 N ATOM 61 CZ ARG A 5 2.328 6.761 -3.604 1.00 50.64 C ATOM 62 NH1 ARG A 5 3.087 7.626 -4.239 1.00 49.20 N1+ ATOM 63 NH2 ARG A 5 1.278 6.221 -4.196 1.00 49.20 N ATOM 0 H ARG A 5 7.191 7.018 2.153 1.00 49.53 H new ATOM 0 HA ARG A 5 4.677 5.507 2.202 1.00 50.07 H new ATOM 0 HB2 ARG A 5 4.830 7.598 0.880 1.00 49.82 H new ATOM 0 HB3 ARG A 5 6.053 6.841 -0.122 1.00 49.82 H new ATOM 0 HG2 ARG A 5 4.418 5.088 -0.770 1.00 49.82 H new ATOM 0 HG3 ARG A 5 3.197 5.875 0.210 1.00 49.82 H new ATOM 0 HD2 ARG A 5 3.470 7.910 -1.183 1.00 50.20 H new ATOM 0 HD3 ARG A 5 4.574 7.013 -2.207 1.00 50.20 H new ATOM 0 HE ARG A 5 1.948 5.763 -1.874 1.00 49.30 H new ATOM 0 HH11 ARG A 5 3.886 8.048 -3.765 1.00 49.20 H new ATOM 0 HH12 ARG A 5 2.877 7.875 -5.206 1.00 49.20 H new ATOM 0 HH21 ARG A 5 0.688 5.563 -3.687 1.00 49.20 H new ATOM 0 HH22 ARG A 5 1.057 6.462 -5.162 1.00 49.20 H new ATOM 77 N THR A 6 5.484 3.364 1.314 1.00 49.53 N ATOM 78 CA THR A 6 6.016 2.041 1.008 1.00 50.07 C ATOM 79 C THR A 6 6.066 1.802 -0.495 1.00 50.51 C ATOM 80 O THR A 6 6.758 0.899 -0.967 1.00 49.49 O ATOM 81 CB THR A 6 5.178 0.930 1.666 1.00 50.14 C ATOM 82 OG1 THR A 6 3.845 0.955 1.137 1.00 49.34 O ATOM 83 CG2 THR A 6 5.124 1.124 3.174 1.00 49.73 C ATOM 0 H THR A 6 4.514 3.365 1.630 1.00 49.53 H new ATOM 0 HA THR A 6 7.028 2.008 1.412 1.00 50.07 H new ATOM 0 HB THR A 6 5.644 -0.031 1.450 1.00 50.14 H new ATOM 0 HG1 THR A 6 3.318 0.236 1.544 1.00 49.34 H new ATOM 0 HG21 THR A 6 4.527 0.329 3.622 1.00 49.73 H new ATOM 0 HG22 THR A 6 6.135 1.093 3.581 1.00 49.73 H new ATOM 0 HG23 THR A 6 4.671 2.089 3.401 1.00 49.73 H new ATOM 91 N GLN A 7 5.329 2.615 -1.245 1.00 49.53 N ATOM 92 CA GLN A 7 5.279 2.485 -2.696 1.00 50.07 C ATOM 93 C GLN A 7 6.437 3.222 -3.355 1.00 50.51 C ATOM 94 O GLN A 7 6.984 2.767 -4.360 1.00 49.49 O ATOM 95 CB GLN A 7 3.950 3.020 -3.236 1.00 49.82 C ATOM 96 CG GLN A 7 2.728 2.264 -2.743 1.00 49.82 C ATOM 97 CD GLN A 7 2.785 0.787 -3.083 1.00 50.55 C ATOM 98 OE1 GLN A 7 3.121 0.407 -4.208 1.00 49.45 O ATOM 99 NE2 GLN A 7 2.451 -0.056 -2.113 1.00 49.38 N ATOM 0 H GLN A 7 4.757 3.372 -0.870 1.00 49.53 H new ATOM 0 HA GLN A 7 5.363 1.425 -2.937 1.00 50.07 H new ATOM 0 HB2 GLN A 7 3.852 4.069 -2.955 1.00 49.82 H new ATOM 0 HB3 GLN A 7 3.972 2.982 -4.325 1.00 49.82 H new ATOM 0 HG2 GLN A 7 2.643 2.382 -1.663 1.00 49.82 H new ATOM 0 HG3 GLN A 7 1.832 2.701 -3.183 1.00 49.82 H new ATOM 0 HE21 GLN A 7 2.179 0.302 -1.197 1.00 49.38 H new ATOM 0 HE22 GLN A 7 2.466 -1.062 -2.284 1.00 49.38 H new ATOM 108 N ASP A 8 6.806 4.365 -2.785 1.00 49.53 N ATOM 109 CA ASP A 8 7.865 5.194 -3.347 1.00 50.07 C ATOM 110 C ASP A 8 9.206 4.895 -2.690 1.00 50.51 C ATOM 111 O ASP A 8 10.255 4.991 -3.327 1.00 49.49 O ATOM 112 CB ASP A 8 7.522 6.678 -3.193 1.00 49.72 C ATOM 113 CG ASP A 8 6.457 7.182 -4.158 1.00 50.62 C ATOM 114 OD1 ASP A 8 6.165 6.489 -5.104 1.00 49.24 O ATOM 115 OD2 ASP A 8 5.835 8.173 -3.860 1.00 49.24 O1- ATOM 0 H ASP A 8 6.386 4.738 -1.933 1.00 49.53 H new ATOM 0 HA ASP A 8 7.946 4.958 -4.408 1.00 50.07 H new ATOM 0 HB2 ASP A 8 7.183 6.856 -2.172 1.00 49.72 H new ATOM 0 HB3 ASP A 8 8.430 7.265 -3.334 1.00 49.72 H new ATOM 120 N GLU A 9 9.165 4.536 -1.412 1.00 49.53 N ATOM 121 CA GLU A 9 10.382 4.310 -0.640 1.00 50.07 C ATOM 122 C GLU A 9 10.562 2.832 -0.317 1.00 50.51 C ATOM 123 O GLU A 9 9.612 2.152 0.071 1.00 49.49 O ATOM 124 CB GLU A 9 10.359 5.132 0.649 1.00 49.82 C ATOM 125 CG GLU A 9 10.107 6.619 0.443 1.00 49.72 C ATOM 126 CD GLU A 9 9.784 7.303 1.743 1.00 50.62 C ATOM 127 OE1 GLU A 9 10.584 7.231 2.645 1.00 49.24 O ATOM 128 OE2 GLU A 9 8.793 7.992 1.798 1.00 49.24 O1- ATOM 0 H GLU A 9 8.301 4.395 -0.888 1.00 49.53 H new ATOM 0 HA GLU A 9 11.228 4.631 -1.248 1.00 50.07 H new ATOM 0 HB2 GLU A 9 9.586 4.733 1.306 1.00 49.82 H new ATOM 0 HB3 GLU A 9 11.312 5.005 1.163 1.00 49.82 H new ATOM 0 HG2 GLU A 9 10.987 7.081 -0.005 1.00 49.72 H new ATOM 0 HG3 GLU A 9 9.283 6.757 -0.258 1.00 49.72 H new ATOM 135 N ASN A 10 11.787 2.342 -0.477 1.00 49.53 N ATOM 136 CA ASN A 10 12.107 0.958 -0.147 1.00 50.07 C ATOM 137 C ASN A 10 12.027 0.717 1.354 1.00 50.51 C ATOM 138 O ASN A 10 12.269 1.624 2.152 1.00 49.49 O ATOM 139 CB ASN A 10 13.476 0.565 -0.670 1.00 49.82 C ATOM 140 CG ASN A 10 13.530 0.403 -2.164 1.00 50.55 C ATOM 141 OD1 ASN A 10 12.505 0.198 -2.824 1.00 49.45 O ATOM 142 ND2 ASN A 10 14.729 0.412 -2.690 1.00 49.38 N ATOM 0 H ASN A 10 12.575 2.883 -0.833 1.00 49.53 H new ATOM 0 HA ASN A 10 11.363 0.330 -0.637 1.00 50.07 H new ATOM 0 HB2 ASN A 10 14.201 1.322 -0.369 1.00 49.82 H new ATOM 0 HB3 ASN A 10 13.779 -0.371 -0.201 1.00 49.82 H new ATOM 0 HD21 ASN A 10 14.849 0.245 -3.689 1.00 49.38 H new ATOM 0 HD22 ASN A 10 15.543 0.586 -2.101 1.00 49.38 H new ATOM 149 N PRO A 11 11.687 -0.510 1.735 1.00 49.71 N ATOM 150 CA PRO A 11 11.679 -0.902 3.139 1.00 50.02 C ATOM 151 C PRO A 11 13.071 -0.800 3.748 1.00 50.51 C ATOM 152 O PRO A 11 13.220 -0.648 4.960 1.00 49.49 O ATOM 153 CB PRO A 11 11.159 -2.349 3.122 1.00 49.82 C ATOM 154 CG PRO A 11 11.466 -2.855 1.739 1.00 49.82 C ATOM 155 CD PRO A 11 11.298 -1.614 0.848 1.00 50.00 C ATOM 0 HA PRO A 11 11.056 -0.253 3.755 1.00 50.02 H new ATOM 0 HB2 PRO A 11 11.652 -2.955 3.883 1.00 49.82 H new ATOM 0 HB3 PRO A 11 10.089 -2.387 3.328 1.00 49.82 H new ATOM 0 HG2 PRO A 11 12.477 -3.259 1.676 1.00 49.82 H new ATOM 0 HG3 PRO A 11 10.785 -3.654 1.445 1.00 49.82 H new ATOM 0 HD2 PRO A 11 11.934 -1.664 -0.036 1.00 50.00 H new ATOM 0 HD3 PRO A 11 10.272 -1.506 0.497 1.00 50.00 H new ATOM 163 N VAL A 12 14.091 -0.885 2.900 1.00 49.53 N ATOM 164 CA VAL A 12 15.465 -0.659 3.328 1.00 50.07 C ATOM 165 C VAL A 12 15.698 0.805 3.682 1.00 50.51 C ATOM 166 O VAL A 12 16.387 1.116 4.654 1.00 49.49 O ATOM 167 CB VAL A 12 16.473 -1.080 2.242 1.00 49.91 C ATOM 168 CG1 VAL A 12 17.883 -0.667 2.636 1.00 49.73 C ATOM 169 CG2 VAL A 12 16.405 -2.581 2.006 1.00 49.73 C ATOM 0 H VAL A 12 13.990 -1.109 1.910 1.00 49.53 H new ATOM 0 HA VAL A 12 15.622 -1.274 4.214 1.00 50.07 H new ATOM 0 HB VAL A 12 16.211 -0.573 1.313 1.00 49.91 H new ATOM 0 HG11 VAL A 12 18.582 -0.972 1.858 1.00 49.73 H new ATOM 0 HG12 VAL A 12 17.925 0.415 2.757 1.00 49.73 H new ATOM 0 HG13 VAL A 12 18.154 -1.148 3.576 1.00 49.73 H new ATOM 0 HG21 VAL A 12 17.124 -2.861 1.236 1.00 49.73 H new ATOM 0 HG22 VAL A 12 16.642 -3.106 2.931 1.00 49.73 H new ATOM 0 HG23 VAL A 12 15.401 -2.853 1.681 1.00 49.73 H new ATOM 179 N VAL A 13 15.119 1.700 2.889 1.00 49.53 N ATOM 180 CA VAL A 13 15.165 3.127 3.181 1.00 50.07 C ATOM 181 C VAL A 13 14.468 3.442 4.499 1.00 50.51 C ATOM 182 O VAL A 13 14.964 4.233 5.301 1.00 49.49 O ATOM 183 CB VAL A 13 14.517 3.956 2.058 1.00 49.91 C ATOM 184 CG1 VAL A 13 14.392 5.413 2.475 1.00 49.73 C ATOM 185 CG2 VAL A 13 15.325 3.838 0.774 1.00 49.73 C ATOM 0 H VAL A 13 14.611 1.461 2.037 1.00 49.53 H new ATOM 0 HA VAL A 13 16.218 3.398 3.256 1.00 50.07 H new ATOM 0 HB VAL A 13 13.517 3.563 1.874 1.00 49.91 H new ATOM 0 HG11 VAL A 13 13.932 5.984 1.669 1.00 49.73 H new ATOM 0 HG12 VAL A 13 13.773 5.484 3.369 1.00 49.73 H new ATOM 0 HG13 VAL A 13 15.382 5.817 2.687 1.00 49.73 H new ATOM 0 HG21 VAL A 13 14.852 4.431 -0.009 1.00 49.73 H new ATOM 0 HG22 VAL A 13 16.337 4.205 0.946 1.00 49.73 H new ATOM 0 HG23 VAL A 13 15.366 2.794 0.464 1.00 49.73 H new ATOM 195 N HIS A 14 13.315 2.818 4.716 1.00 49.53 N ATOM 196 CA HIS A 14 12.586 2.972 5.969 1.00 50.07 C ATOM 197 C HIS A 14 13.395 2.445 7.146 1.00 50.51 C ATOM 198 O HIS A 14 13.403 3.042 8.223 1.00 49.49 O ATOM 199 CB HIS A 14 11.234 2.252 5.900 1.00 49.92 C ATOM 200 CG HIS A 14 10.238 2.928 5.008 1.00 50.22 C ATOM 201 ND1 HIS A 14 9.099 2.297 4.554 1.00 49.30 N ATOM 202 CD2 HIS A 14 10.211 4.177 4.488 1.00 49.95 C ATOM 203 CE1 HIS A 14 8.412 3.132 3.792 1.00 50.25 C ATOM 204 NE2 HIS A 14 9.066 4.277 3.736 1.00 49.64 N ATOM 0 H HIS A 14 12.865 2.201 4.040 1.00 49.53 H new ATOM 0 HA HIS A 14 12.413 4.037 6.121 1.00 50.07 H new ATOM 0 HB2 HIS A 14 11.392 1.233 5.547 1.00 49.92 H new ATOM 0 HB3 HIS A 14 10.819 2.180 6.905 1.00 49.92 H new ATOM 0 HD2 HIS A 14 10.951 4.950 4.636 1.00 49.95 H new ATOM 0 HE1 HIS A 14 7.476 2.914 3.300 1.00 50.25 H new ATOM 0 HE2 HIS A 14 8.769 5.104 3.217 1.00 49.64 H new ATOM 212 N PHE A 15 14.077 1.325 6.935 1.00 49.53 N ATOM 213 CA PHE A 15 14.979 0.775 7.940 1.00 50.07 C ATOM 214 C PHE A 15 16.071 1.772 8.305 1.00 50.51 C ATOM 215 O PHE A 15 16.383 1.965 9.480 1.00 49.49 O ATOM 216 CB PHE A 15 15.602 -0.531 7.443 1.00 49.82 C ATOM 217 CG PHE A 15 16.612 -1.119 8.388 1.00 50.00 C ATOM 218 CD1 PHE A 15 16.208 -1.709 9.577 1.00 49.88 C ATOM 219 CD2 PHE A 15 17.965 -1.082 8.091 1.00 49.88 C ATOM 220 CE1 PHE A 15 17.135 -2.250 10.447 1.00 49.88 C ATOM 221 CE2 PHE A 15 18.895 -1.623 8.958 1.00 49.88 C ATOM 222 CZ PHE A 15 18.478 -2.208 10.138 1.00 49.88 C ATOM 0 H PHE A 15 14.022 0.779 6.075 1.00 49.53 H new ATOM 0 HA PHE A 15 14.394 0.569 8.836 1.00 50.07 H new ATOM 0 HB2 PHE A 15 14.809 -1.260 7.274 1.00 49.82 H new ATOM 0 HB3 PHE A 15 16.080 -0.351 6.480 1.00 49.82 H new ATOM 0 HD1 PHE A 15 15.158 -1.746 9.825 1.00 49.88 H new ATOM 0 HD2 PHE A 15 18.297 -0.625 7.171 1.00 49.88 H new ATOM 0 HE1 PHE A 15 16.807 -2.706 11.370 1.00 49.88 H new ATOM 0 HE2 PHE A 15 19.946 -1.589 8.714 1.00 49.88 H new ATOM 0 HZ PHE A 15 19.203 -2.632 10.817 1.00 49.88 H new ATOM 232 N PHE A 16 16.651 2.405 7.290 1.00 49.53 N ATOM 233 CA PHE A 16 17.686 3.409 7.503 1.00 50.07 C ATOM 234 C PHE A 16 17.138 4.615 8.254 1.00 50.51 C ATOM 235 O PHE A 16 17.824 5.200 9.093 1.00 49.49 O ATOM 236 CB PHE A 16 18.286 3.849 6.167 1.00 49.82 C ATOM 237 CG PHE A 16 19.136 2.800 5.509 1.00 50.00 C ATOM 238 CD1 PHE A 16 19.592 1.705 6.228 1.00 49.88 C ATOM 239 CD2 PHE A 16 19.482 2.905 4.170 1.00 49.88 C ATOM 240 CE1 PHE A 16 20.375 0.740 5.624 1.00 49.88 C ATOM 241 CE2 PHE A 16 20.264 1.941 3.563 1.00 49.88 C ATOM 242 CZ PHE A 16 20.710 0.857 4.291 1.00 49.88 C ATOM 0 H PHE A 16 16.421 2.239 6.310 1.00 49.53 H new ATOM 0 HA PHE A 16 18.469 2.957 8.112 1.00 50.07 H new ATOM 0 HB2 PHE A 16 17.478 4.126 5.490 1.00 49.82 H new ATOM 0 HB3 PHE A 16 18.888 4.743 6.327 1.00 49.82 H new ATOM 0 HD1 PHE A 16 19.332 1.606 7.272 1.00 49.88 H new ATOM 0 HD2 PHE A 16 19.136 3.751 3.595 1.00 49.88 H new ATOM 0 HE1 PHE A 16 20.725 -0.107 6.196 1.00 49.88 H new ATOM 0 HE2 PHE A 16 20.526 2.036 2.520 1.00 49.88 H new ATOM 0 HZ PHE A 16 21.320 0.102 3.818 1.00 49.88 H new ATOM 252 N LYS A 17 15.898 4.983 7.949 1.00 49.53 N ATOM 253 CA LYS A 17 15.241 6.097 8.622 1.00 50.07 C ATOM 254 C LYS A 17 14.898 5.743 10.063 1.00 50.51 C ATOM 255 O LYS A 17 14.836 6.617 10.929 1.00 49.49 O ATOM 256 CB LYS A 17 13.978 6.510 7.866 1.00 49.82 C ATOM 257 CG LYS A 17 14.238 7.270 6.573 1.00 49.82 C ATOM 258 CD LYS A 17 12.939 7.730 5.929 1.00 49.82 C ATOM 259 CE LYS A 17 13.199 8.692 4.780 1.00 50.21 C ATOM 260 NZ LYS A 17 11.936 9.226 4.204 1.00 49.70 N1+ ATOM 0 H LYS A 17 15.327 4.525 7.239 1.00 49.53 H new ATOM 0 HA LYS A 17 15.936 6.937 8.633 1.00 50.07 H new ATOM 0 HB2 LYS A 17 13.398 5.616 7.637 1.00 49.82 H new ATOM 0 HB3 LYS A 17 13.364 7.130 8.520 1.00 49.82 H new ATOM 0 HG2 LYS A 17 14.870 8.134 6.778 1.00 49.82 H new ATOM 0 HG3 LYS A 17 14.785 6.633 5.878 1.00 49.82 H new ATOM 0 HD2 LYS A 17 12.386 6.865 5.563 1.00 49.82 H new ATOM 0 HD3 LYS A 17 12.312 8.215 6.677 1.00 49.82 H new ATOM 0 HE2 LYS A 17 13.815 9.519 5.132 1.00 50.21 H new ATOM 0 HE3 LYS A 17 13.765 8.182 4.001 1.00 50.21 H new ATOM 0 HZ1 LYS A 17 12.150 10.043 3.596 1.00 49.70 H new ATOM 0 HZ2 LYS A 17 11.472 8.486 3.639 1.00 49.70 H new ATOM 0 HZ3 LYS A 17 11.302 9.523 4.973 1.00 49.70 H new ATOM 274 N ASN A 18 14.673 4.458 10.315 1.00 49.53 N ATOM 275 CA ASN A 18 14.402 3.978 11.664 1.00 50.07 C ATOM 276 C ASN A 18 15.673 3.944 12.502 1.00 50.51 C ATOM 277 O ASN A 18 15.625 3.734 13.715 1.00 49.49 O ATOM 278 CB ASN A 18 13.750 2.608 11.646 1.00 49.82 C ATOM 279 CG ASN A 18 12.307 2.630 11.224 1.00 50.55 C ATOM 280 OD1 ASN A 18 11.618 3.649 11.349 1.00 49.45 O ATOM 281 ND2 ASN A 18 11.825 1.489 10.800 1.00 49.38 N ATOM 0 H ASN A 18 14.673 3.730 9.601 1.00 49.53 H new ATOM 0 HA ASN A 18 13.705 4.681 12.121 1.00 50.07 H new ATOM 0 HB2 ASN A 18 14.307 1.959 10.970 1.00 49.82 H new ATOM 0 HB3 ASN A 18 13.822 2.168 12.641 1.00 49.82 H new ATOM 0 HD21 ASN A 18 10.838 1.412 10.555 1.00 49.38 H new ATOM 0 HD22 ASN A 18 12.437 0.677 10.715 1.00 49.38 H new ATOM 288 N ILE A 19 16.812 4.152 11.850 1.00 49.53 N ATOM 289 CA ILE A 19 18.091 4.229 12.546 1.00 50.07 C ATOM 290 C ILE A 19 18.411 5.661 12.954 1.00 50.51 C ATOM 291 O ILE A 19 18.828 5.917 14.084 1.00 49.49 O ATOM 292 CB ILE A 19 19.240 3.684 11.678 1.00 49.91 C ATOM 293 CG1 ILE A 19 19.057 2.185 11.431 1.00 49.82 C ATOM 294 CG2 ILE A 19 20.582 3.959 12.339 1.00 49.73 C ATOM 295 CD1 ILE A 19 19.985 1.621 10.378 1.00 49.73 C ATOM 0 H ILE A 19 16.875 4.270 10.839 1.00 49.53 H new ATOM 0 HA ILE A 19 17.999 3.612 13.440 1.00 50.07 H new ATOM 0 HB ILE A 19 19.221 4.196 10.716 1.00 49.91 H new ATOM 0 HG12 ILE A 19 19.217 1.650 12.367 1.00 49.82 H new ATOM 0 HG13 ILE A 19 18.026 1.999 11.130 1.00 49.82 H new ATOM 0 HG21 ILE A 19 21.383 3.567 11.712 1.00 49.73 H new ATOM 0 HG22 ILE A 19 20.712 5.034 12.465 1.00 49.73 H new ATOM 0 HG23 ILE A 19 20.614 3.473 13.314 1.00 49.73 H new ATOM 0 HD11 ILE A 19 19.795 0.554 10.260 1.00 49.73 H new ATOM 0 HD12 ILE A 19 19.810 2.128 9.429 1.00 49.73 H new ATOM 0 HD13 ILE A 19 21.020 1.774 10.685 1.00 49.73 H new ATOM 307 N VAL A 20 18.212 6.594 12.029 1.00 49.53 N ATOM 308 CA VAL A 20 18.624 7.977 12.234 1.00 50.07 C ATOM 309 C VAL A 20 17.535 8.778 12.935 1.00 50.51 C ATOM 310 O VAL A 20 17.803 9.825 13.524 1.00 49.49 O ATOM 311 CB VAL A 20 18.977 8.665 10.901 1.00 49.91 C ATOM 312 CG1 VAL A 20 20.136 7.948 10.223 1.00 49.73 C ATOM 313 CG2 VAL A 20 17.765 8.703 9.983 1.00 49.73 C ATOM 0 H VAL A 20 17.767 6.417 11.129 1.00 49.53 H new ATOM 0 HA VAL A 20 19.513 7.950 12.864 1.00 50.07 H new ATOM 0 HB VAL A 20 19.281 9.690 11.112 1.00 49.91 H new ATOM 0 HG11 VAL A 20 20.372 8.447 9.283 1.00 49.73 H new ATOM 0 HG12 VAL A 20 21.009 7.970 10.875 1.00 49.73 H new ATOM 0 HG13 VAL A 20 19.858 6.913 10.025 1.00 49.73 H new ATOM 0 HG21 VAL A 20 18.033 9.192 9.047 1.00 49.73 H new ATOM 0 HG22 VAL A 20 17.432 7.686 9.778 1.00 49.73 H new ATOM 0 HG23 VAL A 20 16.961 9.258 10.465 1.00 49.73 H new ATOM 323 N THR A 21 16.305 8.280 12.867 1.00 49.53 N ATOM 324 CA THR A 21 15.208 8.840 13.648 1.00 50.07 C ATOM 325 C THR A 21 14.477 7.754 14.427 1.00 50.51 C ATOM 326 O THR A 21 14.614 6.567 14.133 1.00 49.49 O ATOM 327 CB THR A 21 14.200 9.584 12.754 1.00 50.14 C ATOM 328 OG1 THR A 21 13.637 8.671 11.802 1.00 49.34 O ATOM 329 CG2 THR A 21 14.882 10.724 12.015 1.00 49.73 C ATOM 0 H THR A 21 16.043 7.489 12.279 1.00 49.53 H new ATOM 0 HA THR A 21 15.650 9.549 14.347 1.00 50.07 H new ATOM 0 HB THR A 21 13.412 9.994 13.385 1.00 50.14 H new ATOM 0 HG1 THR A 21 14.358 8.204 11.330 1.00 49.34 H new ATOM 0 HG21 THR A 21 14.154 11.238 11.388 1.00 49.73 H new ATOM 0 HG22 THR A 21 15.300 11.426 12.736 1.00 49.73 H new ATOM 0 HG23 THR A 21 15.682 10.326 11.390 1.00 49.73 H new ATOM 337 N PRO A 22 13.699 8.168 15.421 1.00 49.71 N ATOM 338 CA PRO A 22 12.921 7.233 16.225 1.00 50.02 C ATOM 339 C PRO A 22 12.052 6.342 15.348 1.00 50.51 C ATOM 340 O PRO A 22 11.580 6.764 14.292 1.00 49.49 O ATOM 341 CB PRO A 22 12.081 8.136 17.144 1.00 49.82 C ATOM 342 CG PRO A 22 12.876 9.406 17.273 1.00 49.82 C ATOM 343 CD PRO A 22 13.353 9.566 15.706 1.00 50.00 C ATOM 0 HA PRO A 22 13.546 6.544 16.793 1.00 50.02 H new ATOM 0 HB2 PRO A 22 11.097 8.328 16.717 1.00 49.82 H new ATOM 0 HB3 PRO A 22 11.921 7.670 18.116 1.00 49.82 H new ATOM 0 HG2 PRO A 22 12.275 10.247 17.619 1.00 49.82 H new ATOM 0 HG3 PRO A 22 13.715 9.310 17.962 1.00 49.82 H new ATOM 0 HD2 PRO A 22 12.558 9.942 15.061 1.00 50.00 H new ATOM 0 HD3 PRO A 22 14.202 10.240 15.592 1.00 50.00 H new ATOM 351 N ARG A 23 11.844 5.106 15.790 1.00 49.53 N ATOM 352 CA ARG A 23 11.081 4.134 15.016 1.00 50.07 C ATOM 353 C ARG A 23 9.801 4.750 14.466 1.00 50.51 C ATOM 354 O ARG A 23 9.034 5.371 15.201 1.00 49.49 O ATOM 355 CB ARG A 23 10.794 2.868 15.808 1.00 49.82 C ATOM 356 CG ARG A 23 12.011 2.005 16.099 1.00 49.82 C ATOM 357 CD ARG A 23 11.710 0.743 16.822 1.00 50.20 C ATOM 358 NE ARG A 23 12.875 -0.073 17.123 1.00 49.30 N ATOM 359 CZ ARG A 23 12.852 -1.194 17.870 1.00 50.64 C ATOM 360 NH1 ARG A 23 11.737 -1.615 18.425 1.00 49.20 N1+ ATOM 361 NH2 ARG A 23 13.987 -1.846 18.052 1.00 49.20 N ATOM 0 H ARG A 23 12.194 4.754 16.681 1.00 49.53 H new ATOM 0 HA ARG A 23 11.701 3.841 14.169 1.00 50.07 H new ATOM 0 HB2 ARG A 23 10.330 3.146 16.754 1.00 49.82 H new ATOM 0 HB3 ARG A 23 10.066 2.271 15.259 1.00 49.82 H new ATOM 0 HG2 ARG A 23 12.502 1.761 15.157 1.00 49.82 H new ATOM 0 HG3 ARG A 23 12.721 2.586 16.688 1.00 49.82 H new ATOM 0 HD2 ARG A 23 11.202 0.986 17.755 1.00 50.20 H new ATOM 0 HD3 ARG A 23 11.014 0.154 16.224 1.00 50.20 H new ATOM 0 HE ARG A 23 13.773 0.224 16.742 1.00 49.30 H new ATOM 0 HH11 ARG A 23 10.872 -1.091 18.293 1.00 49.20 H new ATOM 0 HH12 ARG A 23 11.737 -2.466 18.988 1.00 49.20 H new ATOM 0 HH21 ARG A 23 14.849 -1.497 17.632 1.00 49.20 H new ATOM 0 HH22 ARG A 23 14.002 -2.698 18.613 1.00 49.20 H new ATOM 375 N THR A 24 9.576 4.574 13.167 1.00 49.53 N ATOM 376 CA THR A 24 8.353 5.048 12.531 1.00 50.07 C ATOM 377 C THR A 24 7.220 4.045 12.700 1.00 50.51 C ATOM 378 O THR A 24 7.457 2.850 12.876 1.00 49.49 O ATOM 379 CB THR A 24 8.566 5.318 11.030 1.00 50.14 C ATOM 380 OG1 THR A 24 8.963 4.107 10.375 1.00 49.34 O ATOM 381 CG2 THR A 24 9.639 6.377 10.825 1.00 49.73 C ATOM 0 H THR A 24 10.226 4.106 12.535 1.00 49.53 H new ATOM 0 HA THR A 24 8.084 5.982 13.025 1.00 50.07 H new ATOM 0 HB THR A 24 7.629 5.678 10.605 1.00 50.14 H new ATOM 0 HG1 THR A 24 9.890 3.895 10.613 1.00 49.34 H new ATOM 0 HG21 THR A 24 9.776 6.555 9.758 1.00 49.73 H new ATOM 0 HG22 THR A 24 9.333 7.304 11.311 1.00 49.73 H new ATOM 0 HG23 THR A 24 10.578 6.033 11.259 1.00 49.73 H new ATOM 389 N PRO A 25 5.987 4.538 12.647 1.00 49.71 N ATOM 390 CA PRO A 25 4.814 3.692 12.834 1.00 50.02 C ATOM 391 C PRO A 25 4.577 2.804 11.619 1.00 50.51 C ATOM 392 O PRO A 25 5.177 3.006 10.563 1.00 49.49 O ATOM 393 CB PRO A 25 3.665 4.687 13.058 1.00 49.82 C ATOM 394 CG PRO A 25 4.090 5.940 12.341 1.00 49.82 C ATOM 395 CD PRO A 25 5.647 5.967 12.654 1.00 50.00 C ATOM 0 HA PRO A 25 4.920 3.001 13.670 1.00 50.02 H new ATOM 0 HB2 PRO A 25 2.726 4.303 12.659 1.00 49.82 H new ATOM 0 HB3 PRO A 25 3.506 4.874 14.120 1.00 49.82 H new ATOM 0 HG2 PRO A 25 3.887 5.890 11.271 1.00 49.82 H new ATOM 0 HG3 PRO A 25 3.579 6.824 12.722 1.00 49.82 H new ATOM 0 HD2 PRO A 25 6.205 6.522 11.900 1.00 50.00 H new ATOM 0 HD3 PRO A 25 5.861 6.432 13.616 1.00 50.00 H new ATOM 403 N PRO A 26 3.697 1.822 11.774 1.00 49.71 N ATOM 404 CA PRO A 26 3.313 0.954 10.666 1.00 50.02 C ATOM 405 C PRO A 26 2.731 1.760 9.512 1.00 50.51 C ATOM 406 O PRO A 26 2.277 2.888 9.698 1.00 49.49 O ATOM 407 CB PRO A 26 2.281 -0.007 11.281 1.00 49.82 C ATOM 408 CG PRO A 26 2.549 0.031 12.760 1.00 49.82 C ATOM 409 CD PRO A 26 2.932 1.533 12.995 1.00 50.00 C ATOM 0 HA PRO A 26 4.159 0.419 10.236 1.00 50.02 H new ATOM 0 HB2 PRO A 26 1.263 0.310 11.056 1.00 49.82 H new ATOM 0 HB3 PRO A 26 2.396 -1.016 10.885 1.00 49.82 H new ATOM 0 HG2 PRO A 26 1.673 -0.260 13.339 1.00 49.82 H new ATOM 0 HG3 PRO A 26 3.357 -0.643 13.044 1.00 49.82 H new ATOM 0 HD2 PRO A 26 2.054 2.172 13.093 1.00 50.00 H new ATOM 0 HD3 PRO A 26 3.528 1.670 13.897 1.00 50.00 H new ATOM 417 N PRO A 27 2.745 1.172 8.321 1.00 49.71 N ATOM 418 CA PRO A 27 2.137 1.797 7.152 1.00 50.02 C ATOM 419 C PRO A 27 0.697 2.205 7.431 1.00 50.51 C ATOM 420 O PRO A 27 -0.020 1.524 8.165 1.00 49.49 O ATOM 421 CB PRO A 27 2.230 0.718 6.059 1.00 49.82 C ATOM 422 CG PRO A 27 3.393 -0.146 6.465 1.00 49.82 C ATOM 423 CD PRO A 27 3.130 -0.222 8.068 1.00 50.00 C ATOM 0 HA PRO A 27 2.638 2.719 6.858 1.00 50.02 H new ATOM 0 HB2 PRO A 27 1.309 0.138 5.998 1.00 49.82 H new ATOM 0 HB3 PRO A 27 2.392 1.163 5.077 1.00 49.82 H new ATOM 0 HG2 PRO A 27 3.371 -1.127 5.991 1.00 49.82 H new ATOM 0 HG3 PRO A 27 4.355 0.305 6.220 1.00 49.82 H new ATOM 0 HD2 PRO A 27 2.341 -0.928 8.329 1.00 50.00 H new ATOM 0 HD3 PRO A 27 4.020 -0.518 8.624 1.00 50.00 H new ATOM 431 N SER A 28 0.279 3.322 6.845 1.00 49.53 N ATOM 432 CA SER A 28 -1.069 3.837 7.051 1.00 50.07 C ATOM 433 C SER A 28 -2.006 3.392 5.935 1.00 50.51 C ATOM 434 O SER A 28 -1.693 3.536 4.753 1.00 49.49 O ATOM 435 CB SER A 28 -1.041 5.350 7.144 1.00 50.05 C ATOM 436 OG SER A 28 -0.337 5.795 8.271 1.00 49.34 O ATOM 0 H SER A 28 0.856 3.888 6.223 1.00 49.53 H new ATOM 0 HA SER A 28 -1.448 3.430 7.989 1.00 50.07 H new ATOM 0 HB2 SER A 28 -0.581 5.760 6.245 1.00 50.05 H new ATOM 0 HB3 SER A 28 -2.062 5.730 7.181 1.00 50.05 H new ATOM 0 HG SER A 28 -0.341 6.775 8.293 1.00 49.34 H new ATOM 442 N GLN A 29 -3.157 2.850 6.317 1.00 49.53 N ATOM 443 CA GLN A 29 -4.126 2.349 5.350 1.00 50.07 C ATOM 444 C GLN A 29 -4.864 3.492 4.666 1.00 50.51 C ATOM 445 O GLN A 29 -5.475 4.333 5.327 1.00 49.49 O ATOM 446 CB GLN A 29 -5.133 1.419 6.032 1.00 49.82 C ATOM 447 CG GLN A 29 -6.161 0.815 5.091 1.00 49.82 C ATOM 448 CD GLN A 29 -7.063 -0.187 5.786 1.00 50.55 C ATOM 449 OE1 GLN A 29 -6.926 -0.440 6.985 1.00 49.45 O ATOM 450 NE2 GLN A 29 -7.991 -0.767 5.032 1.00 49.38 N ATOM 0 H GLN A 29 -3.442 2.746 7.291 1.00 49.53 H new ATOM 0 HA GLN A 29 -3.577 1.790 4.592 1.00 50.07 H new ATOM 0 HB2 GLN A 29 -4.590 0.612 6.524 1.00 49.82 H new ATOM 0 HB3 GLN A 29 -5.653 1.975 6.812 1.00 49.82 H new ATOM 0 HG2 GLN A 29 -6.769 1.611 4.663 1.00 49.82 H new ATOM 0 HG3 GLN A 29 -5.648 0.325 4.263 1.00 49.82 H new ATOM 0 HE21 GLN A 29 -8.068 -0.527 4.044 1.00 49.38 H new ATOM 0 HE22 GLN A 29 -8.626 -1.452 5.442 1.00 49.38 H new ATOM 459 N GLY A 30 -4.806 3.518 3.340 1.00 49.53 N ATOM 460 CA GLY A 30 -5.549 4.500 2.558 1.00 49.98 C ATOM 461 C GLY A 30 -4.802 5.825 2.484 1.00 50.51 C ATOM 462 O GLY A 30 -5.400 6.873 2.241 1.00 49.49 O ATOM 0 H GLY A 30 -4.251 2.869 2.782 1.00 49.53 H new ATOM 0 HA2 GLY A 30 -5.715 4.117 1.551 1.00 49.98 H new ATOM 0 HA3 GLY A 30 -6.531 4.657 3.005 1.00 49.98 H new ATOM 466 N LYS A 31 -3.491 5.773 2.694 1.00 49.53 N ATOM 467 CA LYS A 31 -2.661 6.971 2.660 1.00 50.07 C ATOM 468 C LYS A 31 -1.590 6.868 1.582 1.00 50.51 C ATOM 469 O LYS A 31 -0.580 7.572 1.627 1.00 49.49 O ATOM 470 CB LYS A 31 -2.013 7.213 4.025 1.00 49.82 C ATOM 471 CG LYS A 31 -3.000 7.492 5.150 1.00 49.82 C ATOM 472 CD LYS A 31 -3.758 8.789 4.910 1.00 49.82 C ATOM 473 CE LYS A 31 -4.777 9.046 6.011 1.00 50.21 C ATOM 474 NZ LYS A 31 -5.456 10.360 5.845 1.00 49.70 N1+ ATOM 0 H LYS A 31 -2.980 4.912 2.890 1.00 49.53 H new ATOM 0 HA LYS A 31 -3.305 7.817 2.420 1.00 50.07 H new ATOM 0 HB2 LYS A 31 -1.416 6.340 4.290 1.00 49.82 H new ATOM 0 HB3 LYS A 31 -1.326 8.056 3.943 1.00 49.82 H new ATOM 0 HG2 LYS A 31 -3.706 6.665 5.231 1.00 49.82 H new ATOM 0 HG3 LYS A 31 -2.467 7.550 6.099 1.00 49.82 H new ATOM 0 HD2 LYS A 31 -3.055 9.620 4.861 1.00 49.82 H new ATOM 0 HD3 LYS A 31 -4.265 8.744 3.946 1.00 49.82 H new ATOM 0 HE2 LYS A 31 -5.522 8.250 6.009 1.00 50.21 H new ATOM 0 HE3 LYS A 31 -4.279 9.015 6.980 1.00 50.21 H new ATOM 0 HZ1 LYS A 31 -6.142 10.496 6.615 1.00 49.70 H new ATOM 0 HZ2 LYS A 31 -4.749 11.122 5.872 1.00 49.70 H new ATOM 0 HZ3 LYS A 31 -5.953 10.381 4.931 1.00 49.70 H new ATOM 488 N GLY A 32 -1.815 5.987 0.613 1.00 49.53 N ATOM 489 CA GLY A 32 -0.910 5.847 -0.520 1.00 49.98 C ATOM 490 C GLY A 32 0.100 4.732 -0.285 1.00 50.51 C ATOM 491 O GLY A 32 0.917 4.425 -1.154 1.00 49.49 O ATOM 0 H GLY A 32 -2.618 5.359 0.590 1.00 49.53 H new ATOM 0 HA2 GLY A 32 -1.484 5.637 -1.423 1.00 49.98 H new ATOM 0 HA3 GLY A 32 -0.385 6.787 -0.687 1.00 49.98 H new ATOM 495 N ARG A 33 0.041 4.127 0.898 1.00 49.53 N ATOM 496 CA ARG A 33 0.976 3.070 1.265 1.00 50.07 C ATOM 497 C ARG A 33 0.571 1.738 0.647 1.00 50.51 C ATOM 498 O ARG A 33 1.409 0.865 0.424 1.00 49.49 O ATOM 499 CB ARG A 33 1.150 2.956 2.772 1.00 49.82 C ATOM 500 CG ARG A 33 2.166 3.914 3.373 1.00 49.82 C ATOM 501 CD ARG A 33 1.801 5.348 3.251 1.00 50.20 C ATOM 502 NE ARG A 33 2.725 6.262 3.904 1.00 49.30 N ATOM 503 CZ ARG A 33 2.585 7.602 3.930 1.00 50.64 C ATOM 504 NH1 ARG A 33 1.585 8.190 3.313 1.00 49.20 N1+ ATOM 505 NH2 ARG A 33 3.495 8.312 4.574 1.00 49.20 N ATOM 0 H ARG A 33 -0.645 4.351 1.619 1.00 49.53 H new ATOM 0 HA ARG A 33 1.948 3.345 0.856 1.00 50.07 H new ATOM 0 HB2 ARG A 33 0.185 3.127 3.249 1.00 49.82 H new ATOM 0 HB3 ARG A 33 1.448 1.935 3.013 1.00 49.82 H new ATOM 0 HG2 ARG A 33 2.295 3.673 4.428 1.00 49.82 H new ATOM 0 HG3 ARG A 33 3.129 3.754 2.889 1.00 49.82 H new ATOM 0 HD2 ARG A 33 1.740 5.606 2.194 1.00 50.20 H new ATOM 0 HD3 ARG A 33 0.806 5.494 3.672 1.00 50.20 H new ATOM 0 HE ARG A 33 3.536 5.861 4.375 1.00 49.30 H new ATOM 0 HH11 ARG A 33 0.900 7.631 2.804 1.00 49.20 H new ATOM 0 HH12 ARG A 33 1.494 9.205 3.343 1.00 49.20 H new ATOM 0 HH21 ARG A 33 4.276 7.844 5.034 1.00 49.20 H new ATOM 0 HH22 ARG A 33 3.416 9.328 4.611 1.00 49.20 H new ATOM 519 N GLY A 34 -0.721 1.587 0.373 1.00 49.53 N ATOM 520 CA GLY A 34 -1.229 0.392 -0.290 1.00 49.98 C ATOM 521 C GLY A 34 -1.502 -0.721 0.713 1.00 50.51 C ATOM 522 O GLY A 34 -1.653 -1.884 0.339 1.00 49.49 O ATOM 0 H GLY A 34 -1.436 2.278 0.600 1.00 49.53 H new ATOM 0 HA2 GLY A 34 -2.146 0.633 -0.828 1.00 49.98 H new ATOM 0 HA3 GLY A 34 -0.506 0.049 -1.030 1.00 49.98 H new ATOM 526 N LEU A 35 -1.564 -0.358 1.990 1.00 49.53 N ATOM 527 CA LEU A 35 -1.824 -1.325 3.050 1.00 50.07 C ATOM 528 C LEU A 35 -3.241 -1.876 2.958 1.00 50.51 C ATOM 529 O LEU A 35 -4.214 -1.123 3.008 1.00 49.49 O ATOM 530 CB LEU A 35 -1.590 -0.683 4.423 1.00 49.82 C ATOM 531 CG LEU A 35 -1.764 -1.622 5.622 1.00 49.91 C ATOM 532 CD1 LEU A 35 -0.704 -2.714 5.589 1.00 49.73 C ATOM 533 CD2 LEU A 35 -1.675 -0.822 6.914 1.00 49.73 C ATOM 0 H LEU A 35 -1.438 0.600 2.316 1.00 49.53 H new ATOM 0 HA LEU A 35 -1.131 -2.157 2.925 1.00 50.07 H new ATOM 0 HB2 LEU A 35 -0.580 -0.273 4.447 1.00 49.82 H new ATOM 0 HB3 LEU A 35 -2.277 0.155 4.536 1.00 49.82 H new ATOM 0 HG LEU A 35 -2.744 -2.097 5.571 1.00 49.91 H new ATOM 0 HD11 LEU A 35 -0.836 -3.376 6.445 1.00 49.73 H new ATOM 0 HD12 LEU A 35 -0.802 -3.288 4.668 1.00 49.73 H new ATOM 0 HD13 LEU A 35 0.287 -2.261 5.630 1.00 49.73 H new ATOM 0 HD21 LEU A 35 -1.799 -1.491 7.766 1.00 49.73 H new ATOM 0 HD22 LEU A 35 -0.702 -0.335 6.974 1.00 49.73 H new ATOM 0 HD23 LEU A 35 -2.461 -0.066 6.929 1.00 49.73 H new ATOM 545 N SER A 36 -3.352 -3.193 2.822 1.00 49.53 N ATOM 546 CA SER A 36 -4.650 -3.847 2.722 1.00 50.07 C ATOM 547 C SER A 36 -5.354 -3.886 4.072 1.00 50.51 C ATOM 548 O SER A 36 -6.466 -4.401 4.189 1.00 49.49 O ATOM 549 CB SER A 36 -4.488 -5.250 2.170 1.00 50.05 C ATOM 550 OG SER A 36 -5.703 -5.944 2.130 1.00 49.34 O ATOM 0 H SER A 36 -2.556 -3.829 2.778 1.00 49.53 H new ATOM 0 HA SER A 36 -5.269 -3.266 2.038 1.00 50.07 H new ATOM 0 HB2 SER A 36 -4.068 -5.198 1.166 1.00 50.05 H new ATOM 0 HB3 SER A 36 -3.776 -5.801 2.785 1.00 50.05 H new ATOM 0 HG SER A 36 -6.292 -5.614 2.840 1.00 49.34 H new TER 556 SER A 36