USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 396 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 23 TYR OH : rot 180:sc= 0.794 USER MOD Set 1.2: A 44 LYS NZ :NH3+ 161:sc= -0.434! (180deg=-3.25!) USER MOD Single : A 3 SER OG : rot 38:sc= 0.022 USER MOD Single : A 5 THR OG1 : rot 55:sc= 0.472 USER MOD Single : A 8 THR OG1 : rot -80:sc= 0.691 USER MOD Single : A 10 ASN : amide:sc=-0.00261 X(o=-0.0026,f=-0.0026) USER MOD Single : A 16 GLN : amide:sc= -0.433 K(o=-0.43,f=-1.9) USER MOD Single : A 20 THR OG1 : rot 41:sc= 0.4 USER MOD Single : A 22 LYS NZ :NH3+ -174:sc= 1 (180deg=0.977) USER MOD Single : A 27 SER OG : rot -74:sc= 0.648 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= 0.0231 X(o=0.023,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 40 THR OG1 : rot -91:sc= -0.287 USER MOD Single : A 43 ASN : amide:sc= -0.614 K(o=-0.61,f=-1.9) USER MOD Single : A 46 GLN : amide:sc= -0.112 X(o=-0.11,f=-0.13) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.807 USER MOD Single : A 51 LYS NZ :NH3+ -159:sc= -0.0499 (180deg=-0.447) USER MOD ----------------------------------------------------------------- ATOM 30 N SER A 3 -9.893 5.922 -4.787 1.00 62.40 N ATOM 31 CA SER A 3 -9.539 5.565 -6.169 1.00 72.32 C ATOM 32 C SER A 3 -8.535 4.408 -6.193 1.00 71.33 C ATOM 33 O SER A 3 -7.509 4.463 -5.511 1.00 63.02 O ATOM 34 CB SER A 3 -8.947 6.776 -6.905 1.00 22.53 C ATOM 35 OG SER A 3 -9.890 7.836 -7.002 1.00 32.22 O ATOM 0 HA SER A 3 -10.451 5.250 -6.676 1.00 72.32 H new ATOM 0 HB2 SER A 3 -8.058 7.125 -6.379 1.00 22.53 H new ATOM 0 HB3 SER A 3 -8.629 6.477 -7.904 1.00 22.53 H new ATOM 0 HG SER A 3 -10.417 7.881 -6.177 1.00 32.22 H new ATOM 41 N PRO A 4 -8.809 3.342 -6.980 1.00 73.32 N ATOM 42 CA PRO A 4 -7.924 2.169 -7.070 1.00 12.32 C ATOM 43 C PRO A 4 -6.449 2.546 -7.312 1.00 33.25 C ATOM 44 O PRO A 4 -6.102 3.114 -8.348 1.00 72.11 O ATOM 45 CB PRO A 4 -8.494 1.361 -8.256 1.00 54.32 C ATOM 46 CG PRO A 4 -9.500 2.258 -8.909 1.00 41.14 C ATOM 47 CD PRO A 4 -9.999 3.181 -7.831 1.00 23.35 C ATOM 0 HA PRO A 4 -7.909 1.608 -6.135 1.00 12.32 H new ATOM 0 HB2 PRO A 4 -7.706 1.082 -8.955 1.00 54.32 H new ATOM 0 HB3 PRO A 4 -8.958 0.436 -7.913 1.00 54.32 H new ATOM 0 HG2 PRO A 4 -9.048 2.821 -9.725 1.00 41.14 H new ATOM 0 HG3 PRO A 4 -10.319 1.679 -9.336 1.00 41.14 H new ATOM 0 HD2 PRO A 4 -10.340 4.133 -8.237 1.00 23.35 H new ATOM 0 HD3 PRO A 4 -10.836 2.750 -7.282 1.00 23.35 H new ATOM 55 N THR A 5 -5.590 2.219 -6.347 1.00 73.02 N ATOM 56 CA THR A 5 -4.162 2.582 -6.396 1.00 72.41 C ATOM 57 C THR A 5 -3.264 1.340 -6.319 1.00 60.20 C ATOM 58 O THR A 5 -3.461 0.479 -5.463 1.00 12.23 O ATOM 59 CB THR A 5 -3.792 3.534 -5.227 1.00 33.21 C ATOM 60 OG1 THR A 5 -4.532 4.760 -5.327 1.00 21.52 O ATOM 61 CG2 THR A 5 -2.298 3.847 -5.209 1.00 32.24 C ATOM 0 H THR A 5 -5.856 1.698 -5.511 1.00 73.02 H new ATOM 0 HA THR A 5 -3.997 3.086 -7.348 1.00 72.41 H new ATOM 0 HB THR A 5 -4.049 3.024 -4.299 1.00 33.21 H new ATOM 0 HG1 THR A 5 -5.491 4.561 -5.367 1.00 21.52 H new ATOM 0 HG21 THR A 5 -2.076 4.516 -4.377 1.00 32.24 H new ATOM 0 HG22 THR A 5 -1.734 2.922 -5.091 1.00 32.24 H new ATOM 0 HG23 THR A 5 -2.016 4.327 -6.146 1.00 32.24 H new ATOM 69 N VAL A 6 -2.275 1.249 -7.206 1.00 54.41 N ATOM 70 CA VAL A 6 -1.329 0.128 -7.186 1.00 12.32 C ATOM 71 C VAL A 6 -0.018 0.519 -6.478 1.00 50.24 C ATOM 72 O VAL A 6 0.543 1.592 -6.716 1.00 53.13 O ATOM 73 CB VAL A 6 -1.013 -0.393 -8.615 1.00 75.05 C ATOM 74 CG1 VAL A 6 -0.323 0.680 -9.456 1.00 12.44 C ATOM 75 CG2 VAL A 6 -0.165 -1.666 -8.559 1.00 74.11 C ATOM 0 H VAL A 6 -2.106 1.932 -7.944 1.00 54.41 H new ATOM 0 HA VAL A 6 -1.811 -0.675 -6.628 1.00 12.32 H new ATOM 0 HB VAL A 6 -1.961 -0.636 -9.095 1.00 75.05 H new ATOM 0 HG11 VAL A 6 -0.115 0.285 -10.450 1.00 12.44 H new ATOM 0 HG12 VAL A 6 -0.974 1.551 -9.540 1.00 12.44 H new ATOM 0 HG13 VAL A 6 0.612 0.971 -8.978 1.00 12.44 H new ATOM 0 HG21 VAL A 6 0.042 -2.010 -9.572 1.00 74.11 H new ATOM 0 HG22 VAL A 6 0.775 -1.455 -8.048 1.00 74.11 H new ATOM 0 HG23 VAL A 6 -0.707 -2.441 -8.017 1.00 74.11 H new ATOM 85 N ILE A 7 0.449 -0.354 -5.592 1.00 14.01 N ATOM 86 CA ILE A 7 1.692 -0.126 -4.851 1.00 43.34 C ATOM 87 C ILE A 7 2.785 -1.113 -5.285 1.00 74.20 C ATOM 88 O ILE A 7 2.704 -2.312 -4.998 1.00 63.22 O ATOM 89 CB ILE A 7 1.463 -0.266 -3.321 1.00 44.53 C ATOM 90 CG1 ILE A 7 0.389 0.730 -2.846 1.00 21.21 C ATOM 91 CG2 ILE A 7 2.773 -0.061 -2.554 1.00 30.21 C ATOM 92 CD1 ILE A 7 0.064 0.622 -1.370 1.00 32.34 C ATOM 0 H ILE A 7 -0.016 -1.233 -5.366 1.00 14.01 H new ATOM 0 HA ILE A 7 2.017 0.890 -5.076 1.00 43.34 H new ATOM 0 HB ILE A 7 1.109 -1.276 -3.117 1.00 44.53 H new ATOM 0 HG12 ILE A 7 0.727 1.744 -3.061 1.00 21.21 H new ATOM 0 HG13 ILE A 7 -0.522 0.569 -3.422 1.00 21.21 H new ATOM 0 HG21 ILE A 7 2.588 -0.164 -1.485 1.00 30.21 H new ATOM 0 HG22 ILE A 7 3.500 -0.809 -2.870 1.00 30.21 H new ATOM 0 HG23 ILE A 7 3.164 0.935 -2.761 1.00 30.21 H new ATOM 0 HD11 ILE A 7 -0.700 1.355 -1.111 1.00 32.34 H new ATOM 0 HD12 ILE A 7 -0.305 -0.380 -1.151 1.00 32.34 H new ATOM 0 HD13 ILE A 7 0.963 0.813 -0.784 1.00 32.34 H new ATOM 104 N THR A 8 3.799 -0.612 -5.988 1.00 64.34 N ATOM 105 CA THR A 8 4.932 -1.443 -6.407 1.00 60.10 C ATOM 106 C THR A 8 5.962 -1.549 -5.277 1.00 4.14 C ATOM 107 O THR A 8 6.517 -0.541 -4.835 1.00 52.14 O ATOM 108 CB THR A 8 5.633 -0.874 -7.666 1.00 33.43 C ATOM 109 OG1 THR A 8 4.674 -0.631 -8.710 1.00 12.44 O ATOM 110 CG2 THR A 8 6.710 -1.831 -8.178 1.00 63.50 C ATOM 0 H THR A 8 3.862 0.363 -6.280 1.00 64.34 H new ATOM 0 HA THR A 8 4.531 -2.428 -6.647 1.00 60.10 H new ATOM 0 HB THR A 8 6.106 0.066 -7.383 1.00 33.43 H new ATOM 0 HG1 THR A 8 4.467 -1.473 -9.167 1.00 12.44 H new ATOM 0 HG21 THR A 8 7.185 -1.405 -9.062 1.00 63.50 H new ATOM 0 HG22 THR A 8 7.460 -1.984 -7.402 1.00 63.50 H new ATOM 0 HG23 THR A 8 6.254 -2.787 -8.436 1.00 63.50 H new ATOM 118 N LEU A 9 6.203 -2.764 -4.803 1.00 53.01 N ATOM 119 CA LEU A 9 7.155 -2.998 -3.712 1.00 11.23 C ATOM 120 C LEU A 9 8.588 -3.164 -4.238 1.00 14.04 C ATOM 121 O LEU A 9 8.799 -3.548 -5.390 1.00 22.34 O ATOM 122 CB LEU A 9 6.750 -4.247 -2.917 1.00 74.44 C ATOM 123 CG LEU A 9 5.318 -4.231 -2.361 1.00 54.03 C ATOM 124 CD1 LEU A 9 5.022 -5.516 -1.589 1.00 34.21 C ATOM 125 CD2 LEU A 9 5.094 -2.999 -1.486 1.00 53.55 C ATOM 0 H LEU A 9 5.753 -3.609 -5.155 1.00 53.01 H new ATOM 0 HA LEU A 9 7.132 -2.124 -3.061 1.00 11.23 H new ATOM 0 HB2 LEU A 9 6.864 -5.120 -3.560 1.00 74.44 H new ATOM 0 HB3 LEU A 9 7.444 -4.370 -2.086 1.00 74.44 H new ATOM 0 HG LEU A 9 4.624 -4.178 -3.200 1.00 54.03 H new ATOM 0 HD11 LEU A 9 4.003 -5.483 -1.204 1.00 34.21 H new ATOM 0 HD12 LEU A 9 5.131 -6.373 -2.254 1.00 34.21 H new ATOM 0 HD13 LEU A 9 5.721 -5.610 -0.758 1.00 34.21 H new ATOM 0 HD21 LEU A 9 4.074 -3.006 -1.102 1.00 53.55 H new ATOM 0 HD22 LEU A 9 5.796 -3.012 -0.652 1.00 53.55 H new ATOM 0 HD23 LEU A 9 5.252 -2.098 -2.079 1.00 53.55 H new ATOM 137 N ASN A 10 9.569 -2.882 -3.381 1.00 11.45 N ATOM 138 CA ASN A 10 10.986 -3.044 -3.736 1.00 0.20 C ATOM 139 C ASN A 10 11.317 -4.517 -4.051 1.00 71.20 C ATOM 140 O ASN A 10 12.295 -4.816 -4.736 1.00 23.11 O ATOM 141 CB ASN A 10 11.870 -2.523 -2.590 1.00 75.52 C ATOM 142 CG ASN A 10 13.352 -2.564 -2.925 1.00 64.33 C ATOM 143 OD1 ASN A 10 14.036 -3.542 -2.648 1.00 10.10 O ATOM 144 ND2 ASN A 10 13.862 -1.502 -3.516 1.00 54.02 N ATOM 0 H ASN A 10 9.412 -2.539 -2.433 1.00 11.45 H new ATOM 0 HA ASN A 10 11.187 -2.462 -4.635 1.00 0.20 H new ATOM 0 HB2 ASN A 10 11.584 -1.498 -2.353 1.00 75.52 H new ATOM 0 HB3 ASN A 10 11.687 -3.120 -1.696 1.00 75.52 H new ATOM 0 HD21 ASN A 10 14.853 -1.479 -3.756 1.00 54.02 H new ATOM 0 HD22 ASN A 10 13.266 -0.704 -3.733 1.00 54.02 H new ATOM 151 N ASP A 11 10.485 -5.426 -3.547 1.00 60.14 N ATOM 152 CA ASP A 11 10.635 -6.863 -3.807 1.00 53.12 C ATOM 153 C ASP A 11 10.056 -7.271 -5.179 1.00 3.25 C ATOM 154 O ASP A 11 10.121 -8.441 -5.562 1.00 12.32 O ATOM 155 CB ASP A 11 9.949 -7.657 -2.692 1.00 74.40 C ATOM 156 CG ASP A 11 10.548 -7.358 -1.330 1.00 23.11 C ATOM 157 OD1 ASP A 11 10.275 -6.270 -0.785 1.00 71.23 O ATOM 158 OD2 ASP A 11 11.309 -8.200 -0.806 1.00 63.45 O ATOM 0 H ASP A 11 9.691 -5.193 -2.950 1.00 60.14 H new ATOM 0 HA ASP A 11 11.701 -7.089 -3.826 1.00 53.12 H new ATOM 0 HB2 ASP A 11 8.885 -7.420 -2.680 1.00 74.40 H new ATOM 0 HB3 ASP A 11 10.036 -8.723 -2.900 1.00 74.40 H new ATOM 163 N GLY A 12 9.470 -6.307 -5.896 1.00 34.15 N ATOM 164 CA GLY A 12 8.933 -6.564 -7.236 1.00 51.21 C ATOM 165 C GLY A 12 7.420 -6.766 -7.249 1.00 12.43 C ATOM 166 O GLY A 12 6.753 -6.478 -8.245 1.00 65.33 O ATOM 0 H GLY A 12 9.356 -5.346 -5.573 1.00 34.15 H new ATOM 0 HA2 GLY A 12 9.187 -5.729 -7.889 1.00 51.21 H new ATOM 0 HA3 GLY A 12 9.415 -7.450 -7.650 1.00 51.21 H new ATOM 170 N ARG A 13 6.883 -7.253 -6.137 1.00 31.01 N ATOM 171 CA ARG A 13 5.442 -7.509 -6.010 1.00 63.50 C ATOM 172 C ARG A 13 4.624 -6.205 -6.041 1.00 62.23 C ATOM 173 O ARG A 13 4.987 -5.218 -5.403 1.00 73.40 O ATOM 174 CB ARG A 13 5.157 -8.267 -4.703 1.00 42.22 C ATOM 175 CG ARG A 13 3.670 -8.495 -4.436 1.00 52.12 C ATOM 176 CD ARG A 13 3.422 -9.222 -3.118 1.00 35.30 C ATOM 177 NE ARG A 13 1.993 -9.427 -2.877 1.00 25.34 N ATOM 178 CZ ARG A 13 1.502 -10.283 -2.022 1.00 63.12 C ATOM 179 NH1 ARG A 13 2.285 -10.997 -1.277 1.00 13.51 N ATOM 180 NH2 ARG A 13 0.219 -10.406 -1.903 1.00 42.24 N ATOM 0 H ARG A 13 7.422 -7.482 -5.302 1.00 31.01 H new ATOM 0 HA ARG A 13 5.139 -8.115 -6.863 1.00 63.50 H new ATOM 0 HB2 ARG A 13 5.663 -9.232 -4.735 1.00 42.22 H new ATOM 0 HB3 ARG A 13 5.585 -7.710 -3.870 1.00 42.22 H new ATOM 0 HG2 ARG A 13 3.155 -7.535 -4.421 1.00 52.12 H new ATOM 0 HG3 ARG A 13 3.241 -9.074 -5.254 1.00 52.12 H new ATOM 0 HD2 ARG A 13 3.931 -10.186 -3.132 1.00 35.30 H new ATOM 0 HD3 ARG A 13 3.851 -8.646 -2.298 1.00 35.30 H new ATOM 0 HE ARG A 13 1.335 -8.862 -3.414 1.00 25.34 H new ATOM 0 HH11 ARG A 13 3.297 -10.894 -1.355 1.00 13.51 H new ATOM 0 HH12 ARG A 13 1.890 -11.662 -0.613 1.00 13.51 H new ATOM 0 HH21 ARG A 13 -0.403 -9.836 -2.476 1.00 42.24 H new ATOM 0 HH22 ARG A 13 -0.170 -11.073 -1.237 1.00 42.24 H new ATOM 194 N GLU A 14 3.518 -6.205 -6.784 1.00 52.45 N ATOM 195 CA GLU A 14 2.608 -5.051 -6.816 1.00 33.15 C ATOM 196 C GLU A 14 1.271 -5.396 -6.148 1.00 44.32 C ATOM 197 O GLU A 14 0.652 -6.413 -6.471 1.00 0.45 O ATOM 198 CB GLU A 14 2.360 -4.592 -8.261 1.00 43.22 C ATOM 199 CG GLU A 14 3.626 -4.198 -9.011 1.00 52.42 C ATOM 200 CD GLU A 14 3.338 -3.613 -10.383 1.00 52.51 C ATOM 201 OE1 GLU A 14 2.986 -4.378 -11.305 1.00 61.41 O ATOM 202 OE2 GLU A 14 3.468 -2.388 -10.552 1.00 13.22 O ATOM 0 H GLU A 14 3.227 -6.986 -7.372 1.00 52.45 H new ATOM 0 HA GLU A 14 3.081 -4.239 -6.264 1.00 33.15 H new ATOM 0 HB2 GLU A 14 1.862 -5.394 -8.806 1.00 43.22 H new ATOM 0 HB3 GLU A 14 1.677 -3.742 -8.250 1.00 43.22 H new ATOM 0 HG2 GLU A 14 4.182 -3.470 -8.420 1.00 52.42 H new ATOM 0 HG3 GLU A 14 4.265 -5.074 -9.121 1.00 52.42 H new ATOM 209 N ILE A 15 0.828 -4.548 -5.224 1.00 31.30 N ATOM 210 CA ILE A 15 -0.446 -4.758 -4.525 1.00 0.40 C ATOM 211 C ILE A 15 -1.496 -3.725 -4.965 1.00 42.53 C ATOM 212 O ILE A 15 -1.241 -2.521 -4.950 1.00 73.22 O ATOM 213 CB ILE A 15 -0.267 -4.687 -2.985 1.00 52.10 C ATOM 214 CG1 ILE A 15 0.852 -5.641 -2.527 1.00 61.33 C ATOM 215 CG2 ILE A 15 -1.581 -5.028 -2.278 1.00 3.51 C ATOM 216 CD1 ILE A 15 1.140 -5.583 -1.039 1.00 54.30 C ATOM 0 H ILE A 15 1.329 -3.707 -4.938 1.00 31.30 H new ATOM 0 HA ILE A 15 -0.794 -5.756 -4.792 1.00 0.40 H new ATOM 0 HB ILE A 15 0.016 -3.669 -2.718 1.00 52.10 H new ATOM 0 HG12 ILE A 15 0.578 -6.661 -2.794 1.00 61.33 H new ATOM 0 HG13 ILE A 15 1.765 -5.403 -3.073 1.00 61.33 H new ATOM 0 HG21 ILE A 15 -1.438 -4.974 -1.199 1.00 3.51 H new ATOM 0 HG22 ILE A 15 -2.351 -4.317 -2.578 1.00 3.51 H new ATOM 0 HG23 ILE A 15 -1.891 -6.036 -2.553 1.00 3.51 H new ATOM 0 HD11 ILE A 15 1.939 -6.283 -0.796 1.00 54.30 H new ATOM 0 HD12 ILE A 15 1.447 -4.573 -0.767 1.00 54.30 H new ATOM 0 HD13 ILE A 15 0.241 -5.851 -0.484 1.00 54.30 H new ATOM 228 N GLN A 16 -2.672 -4.200 -5.361 1.00 3.41 N ATOM 229 CA GLN A 16 -3.748 -3.321 -5.831 1.00 71.30 C ATOM 230 C GLN A 16 -4.748 -2.982 -4.714 1.00 63.24 C ATOM 231 O GLN A 16 -5.397 -3.863 -4.146 1.00 10.43 O ATOM 232 CB GLN A 16 -4.480 -3.975 -7.007 1.00 44.20 C ATOM 233 CG GLN A 16 -3.666 -4.036 -8.295 1.00 1.14 C ATOM 234 CD GLN A 16 -4.343 -4.862 -9.377 1.00 73.24 C ATOM 235 OE1 GLN A 16 -5.003 -5.854 -9.095 1.00 45.23 O ATOM 236 NE2 GLN A 16 -4.217 -4.442 -10.618 1.00 50.23 N ATOM 0 H GLN A 16 -2.909 -5.192 -5.367 1.00 3.41 H new ATOM 0 HA GLN A 16 -3.290 -2.386 -6.155 1.00 71.30 H new ATOM 0 HB2 GLN A 16 -4.767 -4.988 -6.724 1.00 44.20 H new ATOM 0 HB3 GLN A 16 -5.401 -3.424 -7.198 1.00 44.20 H new ATOM 0 HG2 GLN A 16 -3.502 -3.024 -8.665 1.00 1.14 H new ATOM 0 HG3 GLN A 16 -2.685 -4.460 -8.080 1.00 1.14 H new ATOM 0 HE21 GLN A 16 -3.660 -3.612 -10.821 1.00 50.23 H new ATOM 0 HE22 GLN A 16 -4.676 -4.947 -11.376 1.00 50.23 H new ATOM 245 N ALA A 17 -4.863 -1.693 -4.414 1.00 65.04 N ATOM 246 CA ALA A 17 -5.818 -1.192 -3.421 1.00 53.33 C ATOM 247 C ALA A 17 -6.943 -0.382 -4.086 1.00 51.41 C ATOM 248 O ALA A 17 -6.857 -0.033 -5.262 1.00 50.51 O ATOM 249 CB ALA A 17 -5.090 -0.338 -2.387 1.00 1.30 C ATOM 0 H ALA A 17 -4.299 -0.963 -4.850 1.00 65.04 H new ATOM 0 HA ALA A 17 -6.274 -2.048 -2.924 1.00 53.33 H new ATOM 0 HB1 ALA A 17 -5.805 0.031 -1.652 1.00 1.30 H new ATOM 0 HB2 ALA A 17 -4.333 -0.941 -1.886 1.00 1.30 H new ATOM 0 HB3 ALA A 17 -4.612 0.506 -2.884 1.00 1.30 H new ATOM 255 N VAL A 18 -7.995 -0.079 -3.328 1.00 31.01 N ATOM 256 CA VAL A 18 -9.128 0.705 -3.840 1.00 60.34 C ATOM 257 C VAL A 18 -9.080 2.165 -3.356 1.00 44.32 C ATOM 258 O VAL A 18 -9.899 2.990 -3.762 1.00 12.22 O ATOM 259 CB VAL A 18 -10.483 0.076 -3.429 1.00 2.24 C ATOM 260 CG1 VAL A 18 -10.640 -1.317 -4.037 1.00 64.32 C ATOM 261 CG2 VAL A 18 -10.615 0.027 -1.907 1.00 14.35 C ATOM 0 H VAL A 18 -8.091 -0.364 -2.353 1.00 31.01 H new ATOM 0 HA VAL A 18 -9.043 0.694 -4.927 1.00 60.34 H new ATOM 0 HB VAL A 18 -11.284 0.705 -3.818 1.00 2.24 H new ATOM 0 HG11 VAL A 18 -11.598 -1.740 -3.735 1.00 64.32 H new ATOM 0 HG12 VAL A 18 -10.601 -1.246 -5.124 1.00 64.32 H new ATOM 0 HG13 VAL A 18 -9.833 -1.960 -3.686 1.00 64.32 H new ATOM 0 HG21 VAL A 18 -11.573 -0.418 -1.639 1.00 14.35 H new ATOM 0 HG22 VAL A 18 -9.807 -0.574 -1.491 1.00 14.35 H new ATOM 0 HG23 VAL A 18 -10.559 1.038 -1.504 1.00 14.35 H new ATOM 271 N ASP A 19 -8.121 2.478 -2.485 1.00 52.24 N ATOM 272 CA ASP A 19 -7.952 3.842 -1.975 1.00 65.53 C ATOM 273 C ASP A 19 -6.469 4.252 -1.900 1.00 63.22 C ATOM 274 O ASP A 19 -5.569 3.449 -2.160 1.00 34.44 O ATOM 275 CB ASP A 19 -8.634 3.994 -0.602 1.00 72.14 C ATOM 276 CG ASP A 19 -8.301 2.877 0.381 1.00 24.43 C ATOM 277 OD1 ASP A 19 -7.201 2.291 0.297 1.00 12.53 O ATOM 278 OD2 ASP A 19 -9.144 2.594 1.262 1.00 34.45 O ATOM 0 H ASP A 19 -7.448 1.806 -2.116 1.00 52.24 H new ATOM 0 HA ASP A 19 -8.435 4.517 -2.682 1.00 65.53 H new ATOM 0 HB2 ASP A 19 -8.340 4.948 -0.165 1.00 72.14 H new ATOM 0 HB3 ASP A 19 -9.714 4.028 -0.746 1.00 72.14 H new ATOM 283 N THR A 20 -6.231 5.517 -1.562 1.00 15.10 N ATOM 284 CA THR A 20 -4.870 6.062 -1.467 1.00 12.43 C ATOM 285 C THR A 20 -4.206 5.697 -0.125 1.00 13.15 C ATOM 286 O THR A 20 -4.710 6.058 0.945 1.00 1.32 O ATOM 287 CB THR A 20 -4.876 7.602 -1.622 1.00 71.54 C ATOM 288 OG1 THR A 20 -5.712 8.198 -0.615 1.00 64.11 O ATOM 289 CG2 THR A 20 -5.380 8.016 -3.004 1.00 3.54 C ATOM 0 H THR A 20 -6.965 6.191 -1.347 1.00 15.10 H new ATOM 0 HA THR A 20 -4.295 5.617 -2.279 1.00 12.43 H new ATOM 0 HB THR A 20 -3.850 7.952 -1.504 1.00 71.54 H new ATOM 0 HG1 THR A 20 -5.573 7.738 0.239 1.00 64.11 H new ATOM 0 HG21 THR A 20 -5.373 9.103 -3.083 1.00 3.54 H new ATOM 0 HG22 THR A 20 -4.731 7.592 -3.770 1.00 3.54 H new ATOM 0 HG23 THR A 20 -6.396 7.648 -3.146 1.00 3.54 H new ATOM 297 N PRO A 21 -3.048 5.005 -0.162 1.00 41.51 N ATOM 298 CA PRO A 21 -2.365 4.514 1.056 1.00 71.44 C ATOM 299 C PRO A 21 -1.931 5.636 2.023 1.00 54.33 C ATOM 300 O PRO A 21 -1.276 6.604 1.630 1.00 61.10 O ATOM 301 CB PRO A 21 -1.138 3.767 0.500 1.00 14.11 C ATOM 302 CG PRO A 21 -0.931 4.332 -0.866 1.00 33.12 C ATOM 303 CD PRO A 21 -2.307 4.648 -1.386 1.00 43.03 C ATOM 0 HA PRO A 21 -3.030 3.895 1.658 1.00 71.44 H new ATOM 0 HB2 PRO A 21 -0.262 3.923 1.129 1.00 14.11 H new ATOM 0 HB3 PRO A 21 -1.314 2.692 0.460 1.00 14.11 H new ATOM 0 HG2 PRO A 21 -0.310 5.227 -0.830 1.00 33.12 H new ATOM 0 HG3 PRO A 21 -0.422 3.617 -1.513 1.00 33.12 H new ATOM 0 HD2 PRO A 21 -2.289 5.470 -2.102 1.00 43.03 H new ATOM 0 HD3 PRO A 21 -2.753 3.793 -1.893 1.00 43.03 H new ATOM 311 N LYS A 22 -2.309 5.490 3.291 1.00 33.40 N ATOM 312 CA LYS A 22 -1.933 6.442 4.346 1.00 44.11 C ATOM 313 C LYS A 22 -0.625 6.009 5.033 1.00 15.14 C ATOM 314 O LYS A 22 -0.401 4.823 5.241 1.00 44.45 O ATOM 315 CB LYS A 22 -3.038 6.503 5.407 1.00 23.23 C ATOM 316 CG LYS A 22 -2.817 7.573 6.476 1.00 31.33 C ATOM 317 CD LYS A 22 -3.687 7.331 7.708 1.00 73.54 C ATOM 318 CE LYS A 22 -5.158 7.132 7.361 1.00 73.31 C ATOM 319 NZ LYS A 22 -5.920 6.593 8.517 1.00 31.23 N ATOM 0 H LYS A 22 -2.882 4.713 3.620 1.00 33.40 H new ATOM 0 HA LYS A 22 -1.793 7.419 3.884 1.00 44.11 H new ATOM 0 HB2 LYS A 22 -3.992 6.689 4.913 1.00 23.23 H new ATOM 0 HB3 LYS A 22 -3.115 5.530 5.892 1.00 23.23 H new ATOM 0 HG2 LYS A 22 -1.767 7.583 6.769 1.00 31.33 H new ATOM 0 HG3 LYS A 22 -3.041 8.555 6.060 1.00 31.33 H new ATOM 0 HD2 LYS A 22 -3.321 6.452 8.239 1.00 73.54 H new ATOM 0 HD3 LYS A 22 -3.590 8.177 8.388 1.00 73.54 H new ATOM 0 HE2 LYS A 22 -5.591 8.082 7.049 1.00 73.31 H new ATOM 0 HE3 LYS A 22 -5.245 6.449 6.516 1.00 73.31 H new ATOM 0 HZ1 LYS A 22 -6.892 6.373 8.220 1.00 31.23 H new ATOM 0 HZ2 LYS A 22 -5.460 5.727 8.863 1.00 31.23 H new ATOM 0 HZ3 LYS A 22 -5.942 7.301 9.279 1.00 31.23 H new ATOM 333 N TYR A 23 0.239 6.957 5.383 1.00 0.34 N ATOM 334 CA TYR A 23 1.438 6.636 6.170 1.00 61.30 C ATOM 335 C TYR A 23 1.254 7.010 7.647 1.00 32.21 C ATOM 336 O TYR A 23 0.856 8.130 7.970 1.00 73.41 O ATOM 337 CB TYR A 23 2.666 7.356 5.604 1.00 41.42 C ATOM 338 CG TYR A 23 3.945 7.085 6.380 1.00 40.13 C ATOM 339 CD1 TYR A 23 4.419 5.790 6.541 1.00 21.01 C ATOM 340 CD2 TYR A 23 4.678 8.125 6.944 1.00 54.44 C ATOM 341 CE1 TYR A 23 5.583 5.537 7.238 1.00 65.41 C ATOM 342 CE2 TYR A 23 5.844 7.878 7.644 1.00 74.25 C ATOM 343 CZ TYR A 23 6.291 6.582 7.786 1.00 45.54 C ATOM 344 OH TYR A 23 7.460 6.329 8.469 1.00 44.31 O ATOM 0 H TYR A 23 0.139 7.943 5.141 1.00 0.34 H new ATOM 0 HA TYR A 23 1.593 5.559 6.104 1.00 61.30 H new ATOM 0 HB2 TYR A 23 2.809 7.051 4.567 1.00 41.42 H new ATOM 0 HB3 TYR A 23 2.476 8.429 5.597 1.00 41.42 H new ATOM 0 HD1 TYR A 23 3.867 4.966 6.113 1.00 21.01 H new ATOM 0 HD2 TYR A 23 4.330 9.141 6.833 1.00 54.44 H new ATOM 0 HE1 TYR A 23 5.937 4.523 7.353 1.00 65.41 H new ATOM 0 HE2 TYR A 23 6.401 8.695 8.077 1.00 74.25 H new ATOM 0 HH TYR A 23 7.839 7.173 8.793 1.00 44.31 H new ATOM 354 N ASP A 24 1.553 6.067 8.539 1.00 4.31 N ATOM 355 CA ASP A 24 1.470 6.307 9.982 1.00 43.41 C ATOM 356 C ASP A 24 2.742 5.823 10.705 1.00 0.33 C ATOM 357 O ASP A 24 3.049 4.631 10.715 1.00 33.04 O ATOM 358 CB ASP A 24 0.232 5.608 10.559 1.00 52.33 C ATOM 359 CG ASP A 24 0.161 5.722 12.070 1.00 2.31 C ATOM 360 OD1 ASP A 24 0.002 6.850 12.581 1.00 33.22 O ATOM 361 OD2 ASP A 24 0.284 4.688 12.756 1.00 74.40 O ATOM 0 H ASP A 24 1.856 5.126 8.288 1.00 4.31 H new ATOM 0 HA ASP A 24 1.383 7.382 10.143 1.00 43.41 H new ATOM 0 HB2 ASP A 24 -0.666 6.044 10.121 1.00 52.33 H new ATOM 0 HB3 ASP A 24 0.246 4.555 10.276 1.00 52.33 H new ATOM 366 N GLU A 25 3.476 6.755 11.314 1.00 61.50 N ATOM 367 CA GLU A 25 4.706 6.417 12.046 1.00 21.42 C ATOM 368 C GLU A 25 4.402 5.675 13.359 1.00 21.33 C ATOM 369 O GLU A 25 5.180 4.822 13.793 1.00 62.44 O ATOM 370 CB GLU A 25 5.519 7.686 12.344 1.00 40.12 C ATOM 371 CG GLU A 25 6.833 7.415 13.072 1.00 44.01 C ATOM 372 CD GLU A 25 7.602 8.683 13.409 1.00 3.05 C ATOM 373 OE1 GLU A 25 8.376 9.161 12.553 1.00 74.21 O ATOM 374 OE2 GLU A 25 7.448 9.197 14.535 1.00 72.41 O ATOM 0 H GLU A 25 3.244 7.748 11.317 1.00 61.50 H new ATOM 0 HA GLU A 25 5.291 5.753 11.409 1.00 21.42 H new ATOM 0 HB2 GLU A 25 5.732 8.199 11.406 1.00 40.12 H new ATOM 0 HB3 GLU A 25 4.913 8.362 12.946 1.00 40.12 H new ATOM 0 HG2 GLU A 25 6.626 6.868 13.992 1.00 44.01 H new ATOM 0 HG3 GLU A 25 7.458 6.772 12.453 1.00 44.01 H new ATOM 381 N GLU A 26 3.264 5.999 13.979 1.00 60.21 N ATOM 382 CA GLU A 26 2.868 5.388 15.258 1.00 43.33 C ATOM 383 C GLU A 26 2.843 3.853 15.168 1.00 44.55 C ATOM 384 O GLU A 26 3.200 3.157 16.122 1.00 22.33 O ATOM 385 CB GLU A 26 1.494 5.912 15.702 1.00 33.43 C ATOM 386 CG GLU A 26 1.432 7.428 15.868 1.00 22.40 C ATOM 387 CD GLU A 26 2.435 7.959 16.882 1.00 13.13 C ATOM 388 OE1 GLU A 26 2.150 7.909 18.097 1.00 14.50 O ATOM 389 OE2 GLU A 26 3.516 8.431 16.470 1.00 24.23 O ATOM 0 H GLU A 26 2.598 6.682 13.618 1.00 60.21 H new ATOM 0 HA GLU A 26 3.614 5.669 16.001 1.00 43.33 H new ATOM 0 HB2 GLU A 26 0.746 5.606 14.970 1.00 33.43 H new ATOM 0 HB3 GLU A 26 1.226 5.442 16.648 1.00 33.43 H new ATOM 0 HG2 GLU A 26 1.615 7.901 14.903 1.00 22.40 H new ATOM 0 HG3 GLU A 26 0.426 7.713 16.177 1.00 22.40 H new ATOM 396 N SER A 27 2.398 3.333 14.029 1.00 10.20 N ATOM 397 CA SER A 27 2.466 1.894 13.750 1.00 41.25 C ATOM 398 C SER A 27 3.699 1.560 12.902 1.00 14.11 C ATOM 399 O SER A 27 4.242 0.456 12.982 1.00 51.15 O ATOM 400 CB SER A 27 1.200 1.430 13.017 1.00 44.35 C ATOM 401 OG SER A 27 1.068 2.076 11.759 1.00 3.53 O ATOM 0 H SER A 27 1.984 3.885 13.278 1.00 10.20 H new ATOM 0 HA SER A 27 2.542 1.372 14.704 1.00 41.25 H new ATOM 0 HB2 SER A 27 1.236 0.350 12.872 1.00 44.35 H new ATOM 0 HB3 SER A 27 0.324 1.640 13.630 1.00 44.35 H new ATOM 0 HG SER A 27 0.796 3.007 11.896 1.00 3.53 H new ATOM 407 N GLY A 28 4.146 2.528 12.100 1.00 12.43 N ATOM 408 CA GLY A 28 5.301 2.325 11.230 1.00 5.53 C ATOM 409 C GLY A 28 4.935 1.728 9.874 1.00 70.55 C ATOM 410 O GLY A 28 5.815 1.319 9.112 1.00 71.33 O ATOM 0 H GLY A 28 3.727 3.456 12.036 1.00 12.43 H new ATOM 0 HA2 GLY A 28 5.804 3.280 11.076 1.00 5.53 H new ATOM 0 HA3 GLY A 28 6.013 1.667 11.729 1.00 5.53 H new ATOM 414 N PHE A 29 3.637 1.681 9.567 1.00 62.43 N ATOM 415 CA PHE A 29 3.150 1.031 8.342 1.00 64.24 C ATOM 416 C PHE A 29 2.344 1.987 7.441 1.00 64.35 C ATOM 417 O PHE A 29 2.031 3.121 7.819 1.00 5.05 O ATOM 418 CB PHE A 29 2.259 -0.168 8.702 1.00 24.44 C ATOM 419 CG PHE A 29 2.931 -1.222 9.552 1.00 15.41 C ATOM 420 CD1 PHE A 29 3.848 -2.102 8.998 1.00 11.34 C ATOM 421 CD2 PHE A 29 2.633 -1.337 10.903 1.00 44.53 C ATOM 422 CE1 PHE A 29 4.455 -3.074 9.771 1.00 63.43 C ATOM 423 CE2 PHE A 29 3.238 -2.308 11.680 1.00 0.54 C ATOM 424 CZ PHE A 29 4.150 -3.176 11.113 1.00 2.12 C ATOM 0 H PHE A 29 2.902 2.084 10.148 1.00 62.43 H new ATOM 0 HA PHE A 29 4.032 0.708 7.789 1.00 64.24 H new ATOM 0 HB2 PHE A 29 1.378 0.197 9.229 1.00 24.44 H new ATOM 0 HB3 PHE A 29 1.909 -0.633 7.780 1.00 24.44 H new ATOM 0 HD1 PHE A 29 4.091 -2.027 7.948 1.00 11.34 H new ATOM 0 HD2 PHE A 29 1.921 -0.661 11.352 1.00 44.53 H new ATOM 0 HE1 PHE A 29 5.167 -3.753 9.325 1.00 63.43 H new ATOM 0 HE2 PHE A 29 2.997 -2.387 12.730 1.00 0.54 H new ATOM 0 HZ PHE A 29 4.624 -3.934 11.719 1.00 2.12 H new ATOM 434 N TYR A 30 2.027 1.507 6.238 1.00 62.22 N ATOM 435 CA TYR A 30 1.087 2.182 5.331 1.00 52.55 C ATOM 436 C TYR A 30 -0.285 1.487 5.363 1.00 64.34 C ATOM 437 O TYR A 30 -0.368 0.264 5.255 1.00 23.21 O ATOM 438 CB TYR A 30 1.626 2.187 3.888 1.00 11.34 C ATOM 439 CG TYR A 30 2.685 3.241 3.611 1.00 50.42 C ATOM 440 CD1 TYR A 30 4.014 3.038 3.963 1.00 31.13 C ATOM 441 CD2 TYR A 30 2.346 4.441 2.990 1.00 42.12 C ATOM 442 CE1 TYR A 30 4.974 4.001 3.707 1.00 34.20 C ATOM 443 CE2 TYR A 30 3.301 5.404 2.729 1.00 43.15 C ATOM 444 CZ TYR A 30 4.613 5.182 3.091 1.00 35.33 C ATOM 445 OH TYR A 30 5.566 6.148 2.840 1.00 33.33 O ATOM 0 H TYR A 30 2.412 0.641 5.862 1.00 62.22 H new ATOM 0 HA TYR A 30 0.977 3.212 5.670 1.00 52.55 H new ATOM 0 HB2 TYR A 30 2.043 1.205 3.667 1.00 11.34 H new ATOM 0 HB3 TYR A 30 0.792 2.340 3.203 1.00 11.34 H new ATOM 0 HD1 TYR A 30 4.302 2.115 4.444 1.00 31.13 H new ATOM 0 HD2 TYR A 30 1.319 4.621 2.708 1.00 42.12 H new ATOM 0 HE1 TYR A 30 6.002 3.829 3.988 1.00 34.20 H new ATOM 0 HE2 TYR A 30 3.021 6.327 2.243 1.00 43.15 H new ATOM 0 HH TYR A 30 5.145 6.916 2.400 1.00 33.33 H new ATOM 455 N GLU A 31 -1.356 2.271 5.488 1.00 51.15 N ATOM 456 CA GLU A 31 -2.720 1.728 5.534 1.00 5.30 C ATOM 457 C GLU A 31 -3.397 1.819 4.156 1.00 44.40 C ATOM 458 O GLU A 31 -3.555 2.909 3.604 1.00 74.44 O ATOM 459 CB GLU A 31 -3.574 2.494 6.558 1.00 64.00 C ATOM 460 CG GLU A 31 -2.980 2.555 7.961 1.00 60.04 C ATOM 461 CD GLU A 31 -3.940 3.171 8.974 1.00 73.34 C ATOM 462 OE1 GLU A 31 -4.181 4.395 8.911 1.00 62.11 O ATOM 463 OE2 GLU A 31 -4.460 2.429 9.830 1.00 11.31 O ATOM 0 H GLU A 31 -1.308 3.287 5.560 1.00 51.15 H new ATOM 0 HA GLU A 31 -2.644 0.681 5.829 1.00 5.30 H new ATOM 0 HB2 GLU A 31 -3.725 3.511 6.197 1.00 64.00 H new ATOM 0 HB3 GLU A 31 -4.557 2.026 6.614 1.00 64.00 H new ATOM 0 HG2 GLU A 31 -2.713 1.549 8.283 1.00 60.04 H new ATOM 0 HG3 GLU A 31 -2.059 3.137 7.937 1.00 60.04 H new ATOM 470 N PHE A 32 -3.796 0.673 3.608 1.00 50.34 N ATOM 471 CA PHE A 32 -4.478 0.633 2.304 1.00 55.22 C ATOM 472 C PHE A 32 -5.471 -0.538 2.228 1.00 51.41 C ATOM 473 O PHE A 32 -5.244 -1.601 2.811 1.00 4.42 O ATOM 474 CB PHE A 32 -3.448 0.531 1.169 1.00 72.32 C ATOM 475 CG PHE A 32 -2.567 -0.691 1.247 1.00 53.33 C ATOM 476 CD1 PHE A 32 -1.484 -0.725 2.115 1.00 41.32 C ATOM 477 CD2 PHE A 32 -2.819 -1.802 0.454 1.00 75.44 C ATOM 478 CE1 PHE A 32 -0.674 -1.841 2.189 1.00 60.33 C ATOM 479 CE2 PHE A 32 -2.013 -2.918 0.526 1.00 61.52 C ATOM 480 CZ PHE A 32 -0.939 -2.939 1.394 1.00 64.12 C ATOM 0 H PHE A 32 -3.662 -0.241 4.041 1.00 50.34 H new ATOM 0 HA PHE A 32 -5.042 1.559 2.191 1.00 55.22 H new ATOM 0 HB2 PHE A 32 -3.974 0.527 0.214 1.00 72.32 H new ATOM 0 HB3 PHE A 32 -2.819 1.421 1.182 1.00 72.32 H new ATOM 0 HD1 PHE A 32 -1.273 0.131 2.739 1.00 41.32 H new ATOM 0 HD2 PHE A 32 -3.657 -1.792 -0.228 1.00 75.44 H new ATOM 0 HE1 PHE A 32 0.166 -1.855 2.868 1.00 60.33 H new ATOM 0 HE2 PHE A 32 -2.221 -3.776 -0.096 1.00 61.52 H new ATOM 0 HZ PHE A 32 -0.307 -3.813 1.451 1.00 64.12 H new ATOM 490 N LYS A 33 -6.572 -0.336 1.513 1.00 74.15 N ATOM 491 CA LYS A 33 -7.605 -1.365 1.381 1.00 21.52 C ATOM 492 C LYS A 33 -7.502 -2.100 0.038 1.00 31.20 C ATOM 493 O LYS A 33 -7.717 -1.512 -1.017 1.00 3.24 O ATOM 494 CB LYS A 33 -8.990 -0.728 1.528 1.00 22.50 C ATOM 495 CG LYS A 33 -10.143 -1.727 1.507 1.00 62.14 C ATOM 496 CD LYS A 33 -11.495 -1.027 1.592 1.00 21.40 C ATOM 497 CE LYS A 33 -11.615 -0.174 2.852 1.00 34.40 C ATOM 498 NZ LYS A 33 -12.853 0.646 2.848 1.00 4.34 N ATOM 0 H LYS A 33 -6.775 0.530 1.014 1.00 74.15 H new ATOM 0 HA LYS A 33 -7.454 -2.099 2.172 1.00 21.52 H new ATOM 0 HB2 LYS A 33 -9.024 -0.171 2.464 1.00 22.50 H new ATOM 0 HB3 LYS A 33 -9.134 -0.007 0.723 1.00 22.50 H new ATOM 0 HG2 LYS A 33 -10.096 -2.318 0.593 1.00 62.14 H new ATOM 0 HG3 LYS A 33 -10.039 -2.421 2.341 1.00 62.14 H new ATOM 0 HD2 LYS A 33 -11.634 -0.398 0.713 1.00 21.40 H new ATOM 0 HD3 LYS A 33 -12.291 -1.772 1.580 1.00 21.40 H new ATOM 0 HE2 LYS A 33 -11.610 -0.820 3.730 1.00 34.40 H new ATOM 0 HE3 LYS A 33 -10.746 0.480 2.932 1.00 34.40 H new ATOM 0 HZ1 LYS A 33 -12.898 1.211 3.720 1.00 4.34 H new ATOM 0 HZ2 LYS A 33 -12.846 1.281 2.024 1.00 4.34 H new ATOM 0 HZ3 LYS A 33 -13.683 0.021 2.797 1.00 4.34 H new ATOM 512 N GLN A 34 -7.187 -3.391 0.092 1.00 32.22 N ATOM 513 CA GLN A 34 -7.053 -4.227 -1.111 1.00 52.31 C ATOM 514 C GLN A 34 -8.360 -4.287 -1.925 1.00 64.15 C ATOM 515 O GLN A 34 -9.433 -3.955 -1.419 1.00 32.13 O ATOM 516 CB GLN A 34 -6.640 -5.645 -0.698 1.00 53.11 C ATOM 517 CG GLN A 34 -5.275 -5.718 -0.024 1.00 23.14 C ATOM 518 CD GLN A 34 -5.009 -7.073 0.609 1.00 61.24 C ATOM 519 OE1 GLN A 34 -4.505 -7.990 -0.032 1.00 41.32 O ATOM 520 NE2 GLN A 34 -5.347 -7.215 1.876 1.00 54.02 N ATOM 0 H GLN A 34 -7.017 -3.892 0.964 1.00 32.22 H new ATOM 0 HA GLN A 34 -6.291 -3.777 -1.747 1.00 52.31 H new ATOM 0 HB2 GLN A 34 -7.392 -6.049 -0.020 1.00 53.11 H new ATOM 0 HB3 GLN A 34 -6.633 -6.283 -1.582 1.00 53.11 H new ATOM 0 HG2 GLN A 34 -4.499 -5.506 -0.759 1.00 23.14 H new ATOM 0 HG3 GLN A 34 -5.210 -4.944 0.741 1.00 23.14 H new ATOM 0 HE21 GLN A 34 -5.764 -6.434 2.383 1.00 54.02 H new ATOM 0 HE22 GLN A 34 -5.191 -8.105 2.349 1.00 54.02 H new ATOM 529 N LEU A 35 -8.261 -4.737 -3.183 1.00 0.33 N ATOM 530 CA LEU A 35 -9.431 -4.854 -4.069 1.00 60.31 C ATOM 531 C LEU A 35 -10.557 -5.680 -3.421 1.00 71.34 C ATOM 532 O LEU A 35 -11.739 -5.430 -3.653 1.00 24.14 O ATOM 533 CB LEU A 35 -9.041 -5.502 -5.409 1.00 20.43 C ATOM 534 CG LEU A 35 -7.970 -4.768 -6.237 1.00 41.22 C ATOM 535 CD1 LEU A 35 -7.718 -5.502 -7.553 1.00 62.32 C ATOM 536 CD2 LEU A 35 -8.372 -3.316 -6.500 1.00 62.25 C ATOM 0 H LEU A 35 -7.382 -5.027 -3.612 1.00 0.33 H new ATOM 0 HA LEU A 35 -9.796 -3.842 -4.244 1.00 60.31 H new ATOM 0 HB2 LEU A 35 -8.685 -6.513 -5.209 1.00 20.43 H new ATOM 0 HB3 LEU A 35 -9.940 -5.595 -6.018 1.00 20.43 H new ATOM 0 HG LEU A 35 -7.046 -4.759 -5.659 1.00 41.22 H new ATOM 0 HD11 LEU A 35 -6.959 -4.970 -8.126 1.00 62.32 H new ATOM 0 HD12 LEU A 35 -7.373 -6.515 -7.344 1.00 62.32 H new ATOM 0 HD13 LEU A 35 -8.643 -5.545 -8.128 1.00 62.32 H new ATOM 0 HD21 LEU A 35 -7.596 -2.824 -7.087 1.00 62.25 H new ATOM 0 HD22 LEU A 35 -9.313 -3.293 -7.050 1.00 62.25 H new ATOM 0 HD23 LEU A 35 -8.494 -2.795 -5.551 1.00 62.25 H new ATOM 548 N ASP A 36 -10.178 -6.657 -2.599 1.00 33.30 N ATOM 549 CA ASP A 36 -11.143 -7.532 -1.919 1.00 41.10 C ATOM 550 C ASP A 36 -11.888 -6.806 -0.781 1.00 33.11 C ATOM 551 O ASP A 36 -12.738 -7.394 -0.106 1.00 53.42 O ATOM 552 CB ASP A 36 -10.414 -8.754 -1.355 1.00 14.11 C ATOM 553 CG ASP A 36 -9.630 -9.496 -2.421 1.00 43.54 C ATOM 554 OD1 ASP A 36 -10.215 -10.373 -3.089 1.00 63.01 O ATOM 555 OD2 ASP A 36 -8.431 -9.196 -2.602 1.00 64.21 O ATOM 0 H ASP A 36 -9.203 -6.867 -2.384 1.00 33.30 H new ATOM 0 HA ASP A 36 -11.886 -7.838 -2.655 1.00 41.10 H new ATOM 0 HB2 ASP A 36 -9.736 -8.437 -0.563 1.00 14.11 H new ATOM 0 HB3 ASP A 36 -11.139 -9.431 -0.902 1.00 14.11 H new ATOM 560 N GLY A 37 -11.577 -5.529 -0.572 1.00 10.22 N ATOM 561 CA GLY A 37 -12.149 -4.793 0.549 1.00 61.34 C ATOM 562 C GLY A 37 -11.456 -5.124 1.867 1.00 32.40 C ATOM 563 O GLY A 37 -12.043 -5.003 2.941 1.00 53.51 O ATOM 0 H GLY A 37 -10.940 -4.989 -1.157 1.00 10.22 H new ATOM 0 HA2 GLY A 37 -12.070 -3.723 0.357 1.00 61.34 H new ATOM 0 HA3 GLY A 37 -13.211 -5.025 0.630 1.00 61.34 H new ATOM 567 N LYS A 38 -10.199 -5.555 1.774 1.00 65.33 N ATOM 568 CA LYS A 38 -9.407 -5.935 2.951 1.00 22.31 C ATOM 569 C LYS A 38 -8.343 -4.873 3.266 1.00 12.32 C ATOM 570 O LYS A 38 -7.343 -4.750 2.555 1.00 4.13 O ATOM 571 CB LYS A 38 -8.739 -7.297 2.710 1.00 11.05 C ATOM 572 CG LYS A 38 -9.728 -8.433 2.469 1.00 32.11 C ATOM 573 CD LYS A 38 -9.026 -9.763 2.194 1.00 21.14 C ATOM 574 CE LYS A 38 -8.137 -10.198 3.357 1.00 33.22 C ATOM 575 NZ LYS A 38 -7.559 -11.551 3.142 1.00 34.55 N ATOM 0 H LYS A 38 -9.701 -5.652 0.889 1.00 65.33 H new ATOM 0 HA LYS A 38 -10.077 -6.007 3.808 1.00 22.31 H new ATOM 0 HB2 LYS A 38 -8.074 -7.218 1.850 1.00 11.05 H new ATOM 0 HB3 LYS A 38 -8.118 -7.544 3.571 1.00 11.05 H new ATOM 0 HG2 LYS A 38 -10.375 -8.539 3.339 1.00 32.11 H new ATOM 0 HG3 LYS A 38 -10.369 -8.181 1.624 1.00 32.11 H new ATOM 0 HD2 LYS A 38 -9.773 -10.533 2.002 1.00 21.14 H new ATOM 0 HD3 LYS A 38 -8.422 -9.673 1.291 1.00 21.14 H new ATOM 0 HE2 LYS A 38 -7.331 -9.476 3.487 1.00 33.22 H new ATOM 0 HE3 LYS A 38 -8.719 -10.195 4.279 1.00 33.22 H new ATOM 0 HZ1 LYS A 38 -6.963 -11.807 3.955 1.00 34.55 H new ATOM 0 HZ2 LYS A 38 -8.327 -12.245 3.044 1.00 34.55 H new ATOM 0 HZ3 LYS A 38 -6.982 -11.549 2.277 1.00 34.55 H new ATOM 589 N GLN A 39 -8.570 -4.108 4.331 1.00 40.42 N ATOM 590 CA GLN A 39 -7.660 -3.025 4.719 1.00 31.44 C ATOM 591 C GLN A 39 -6.457 -3.570 5.509 1.00 24.43 C ATOM 592 O GLN A 39 -6.601 -4.021 6.648 1.00 3.50 O ATOM 593 CB GLN A 39 -8.422 -1.978 5.546 1.00 14.04 C ATOM 594 CG GLN A 39 -7.656 -0.675 5.768 1.00 53.41 C ATOM 595 CD GLN A 39 -8.458 0.354 6.552 1.00 70.51 C ATOM 596 OE1 GLN A 39 -9.276 0.009 7.402 1.00 73.14 O ATOM 597 NE2 GLN A 39 -8.253 1.621 6.260 1.00 71.41 N ATOM 0 H GLN A 39 -9.378 -4.216 4.944 1.00 40.42 H new ATOM 0 HA GLN A 39 -7.276 -2.553 3.815 1.00 31.44 H new ATOM 0 HB2 GLN A 39 -9.364 -1.752 5.046 1.00 14.04 H new ATOM 0 HB3 GLN A 39 -8.672 -2.409 6.516 1.00 14.04 H new ATOM 0 HG2 GLN A 39 -6.730 -0.890 6.301 1.00 53.41 H new ATOM 0 HG3 GLN A 39 -7.378 -0.253 4.802 1.00 53.41 H new ATOM 0 HE21 GLN A 39 -7.567 1.876 5.550 1.00 71.41 H new ATOM 0 HE22 GLN A 39 -8.780 2.348 6.744 1.00 71.41 H new ATOM 606 N THR A 40 -5.274 -3.520 4.898 1.00 62.21 N ATOM 607 CA THR A 40 -4.049 -4.078 5.500 1.00 35.44 C ATOM 608 C THR A 40 -2.931 -3.031 5.602 1.00 42.50 C ATOM 609 O THR A 40 -3.009 -1.956 5.003 1.00 3.10 O ATOM 610 CB THR A 40 -3.524 -5.299 4.706 1.00 43.31 C ATOM 611 OG1 THR A 40 -2.320 -5.801 5.305 1.00 64.14 O ATOM 612 CG2 THR A 40 -3.256 -4.942 3.247 1.00 61.10 C ATOM 0 H THR A 40 -5.131 -3.097 3.981 1.00 62.21 H new ATOM 0 HA THR A 40 -4.327 -4.397 6.504 1.00 35.44 H new ATOM 0 HB THR A 40 -4.296 -6.068 4.736 1.00 43.31 H new ATOM 0 HG1 THR A 40 -1.544 -5.365 4.894 1.00 64.14 H new ATOM 0 HG21 THR A 40 -2.889 -5.822 2.719 1.00 61.10 H new ATOM 0 HG22 THR A 40 -4.179 -4.598 2.781 1.00 61.10 H new ATOM 0 HG23 THR A 40 -2.508 -4.151 3.198 1.00 61.10 H new ATOM 620 N ARG A 41 -1.891 -3.355 6.370 1.00 50.14 N ATOM 621 CA ARG A 41 -0.781 -2.428 6.625 1.00 55.34 C ATOM 622 C ARG A 41 0.578 -3.066 6.277 1.00 22.24 C ATOM 623 O ARG A 41 0.906 -4.148 6.763 1.00 72.21 O ATOM 624 CB ARG A 41 -0.803 -2.001 8.102 1.00 24.41 C ATOM 625 CG ARG A 41 -2.048 -1.207 8.494 1.00 14.13 C ATOM 626 CD ARG A 41 -2.134 -0.980 10.003 1.00 24.33 C ATOM 627 NE ARG A 41 -3.262 -0.120 10.367 1.00 61.11 N ATOM 628 CZ ARG A 41 -4.142 -0.397 11.290 1.00 63.33 C ATOM 629 NH1 ARG A 41 -4.124 -1.530 11.917 1.00 42.25 N ATOM 630 NH2 ARG A 41 -5.062 0.464 11.567 1.00 71.55 N ATOM 0 H ARG A 41 -1.791 -4.259 6.831 1.00 50.14 H new ATOM 0 HA ARG A 41 -0.908 -1.554 5.986 1.00 55.34 H new ATOM 0 HB2 ARG A 41 -0.738 -2.890 8.729 1.00 24.41 H new ATOM 0 HB3 ARG A 41 0.081 -1.399 8.310 1.00 24.41 H new ATOM 0 HG2 ARG A 41 -2.039 -0.244 7.983 1.00 14.13 H new ATOM 0 HG3 ARG A 41 -2.938 -1.739 8.157 1.00 14.13 H new ATOM 0 HD2 ARG A 41 -2.233 -1.941 10.509 1.00 24.33 H new ATOM 0 HD3 ARG A 41 -1.206 -0.529 10.355 1.00 24.33 H new ATOM 0 HE ARG A 41 -3.368 0.760 9.862 1.00 61.11 H new ATOM 0 HH11 ARG A 41 -3.413 -2.226 11.693 1.00 42.25 H new ATOM 0 HH12 ARG A 41 -4.821 -1.727 12.635 1.00 42.25 H new ATOM 0 HH21 ARG A 41 -5.097 1.352 11.066 1.00 71.55 H new ATOM 0 HH22 ARG A 41 -5.754 0.257 12.287 1.00 71.55 H new ATOM 644 N ILE A 42 1.370 -2.385 5.441 1.00 33.35 N ATOM 645 CA ILE A 42 2.698 -2.889 5.042 1.00 33.50 C ATOM 646 C ILE A 42 3.824 -1.940 5.505 1.00 44.52 C ATOM 647 O ILE A 42 3.601 -0.743 5.683 1.00 23.15 O ATOM 648 CB ILE A 42 2.784 -3.093 3.505 1.00 62.52 C ATOM 649 CG1 ILE A 42 4.044 -3.900 3.139 1.00 73.53 C ATOM 650 CG2 ILE A 42 2.775 -1.748 2.774 1.00 20.01 C ATOM 651 CD1 ILE A 42 4.166 -4.213 1.665 1.00 62.10 C ATOM 0 H ILE A 42 1.120 -1.487 5.027 1.00 33.35 H new ATOM 0 HA ILE A 42 2.833 -3.853 5.532 1.00 33.50 H new ATOM 0 HB ILE A 42 1.907 -3.656 3.187 1.00 62.52 H new ATOM 0 HG12 ILE A 42 4.925 -3.342 3.456 1.00 73.53 H new ATOM 0 HG13 ILE A 42 4.040 -4.835 3.700 1.00 73.53 H new ATOM 0 HG21 ILE A 42 2.836 -1.918 1.699 1.00 20.01 H new ATOM 0 HG22 ILE A 42 1.853 -1.214 3.005 1.00 20.01 H new ATOM 0 HG23 ILE A 42 3.629 -1.153 3.096 1.00 20.01 H new ATOM 0 HD11 ILE A 42 5.078 -4.783 1.488 1.00 62.10 H new ATOM 0 HD12 ILE A 42 3.304 -4.799 1.345 1.00 62.10 H new ATOM 0 HD13 ILE A 42 4.203 -3.283 1.097 1.00 62.10 H new ATOM 663 N ASN A 43 5.035 -2.478 5.696 1.00 64.34 N ATOM 664 CA ASN A 43 6.153 -1.698 6.252 1.00 34.42 C ATOM 665 C ASN A 43 6.592 -0.552 5.316 1.00 75.22 C ATOM 666 O ASN A 43 6.524 -0.665 4.090 1.00 41.41 O ATOM 667 CB ASN A 43 7.340 -2.614 6.569 1.00 22.05 C ATOM 668 CG ASN A 43 8.373 -1.938 7.459 1.00 50.41 C ATOM 669 OD1 ASN A 43 8.048 -1.061 8.251 1.00 21.31 O ATOM 670 ND2 ASN A 43 9.617 -2.335 7.340 1.00 15.35 N ATOM 0 H ASN A 43 5.267 -3.446 5.475 1.00 64.34 H new ATOM 0 HA ASN A 43 5.797 -1.241 7.175 1.00 34.42 H new ATOM 0 HB2 ASN A 43 6.977 -3.517 7.059 1.00 22.05 H new ATOM 0 HB3 ASN A 43 7.814 -2.925 5.638 1.00 22.05 H new ATOM 0 HD21 ASN A 43 10.345 -1.912 7.916 1.00 15.35 H new ATOM 0 HD22 ASN A 43 9.857 -3.067 6.672 1.00 15.35 H new ATOM 677 N LYS A 44 7.067 0.537 5.916 1.00 13.01 N ATOM 678 CA LYS A 44 7.383 1.778 5.190 1.00 12.04 C ATOM 679 C LYS A 44 8.490 1.628 4.127 1.00 32.34 C ATOM 680 O LYS A 44 8.473 2.328 3.115 1.00 74.41 O ATOM 681 CB LYS A 44 7.779 2.874 6.190 1.00 5.51 C ATOM 682 CG LYS A 44 8.934 2.480 7.112 1.00 71.41 C ATOM 683 CD LYS A 44 9.305 3.588 8.105 1.00 35.54 C ATOM 684 CE LYS A 44 10.120 4.715 7.464 1.00 41.30 C ATOM 685 NZ LYS A 44 9.309 5.581 6.565 1.00 71.41 N ATOM 0 H LYS A 44 7.246 0.590 6.919 1.00 13.01 H new ATOM 0 HA LYS A 44 6.477 2.048 4.648 1.00 12.04 H new ATOM 0 HB2 LYS A 44 8.057 3.773 5.639 1.00 5.51 H new ATOM 0 HB3 LYS A 44 6.911 3.128 6.798 1.00 5.51 H new ATOM 0 HG2 LYS A 44 8.662 1.580 7.664 1.00 71.41 H new ATOM 0 HG3 LYS A 44 9.807 2.232 6.508 1.00 71.41 H new ATOM 0 HD2 LYS A 44 8.394 4.004 8.534 1.00 35.54 H new ATOM 0 HD3 LYS A 44 9.876 3.156 8.927 1.00 35.54 H new ATOM 0 HE2 LYS A 44 10.561 5.329 8.249 1.00 41.30 H new ATOM 0 HE3 LYS A 44 10.944 4.282 6.896 1.00 41.30 H new ATOM 0 HZ1 LYS A 44 9.801 6.486 6.418 1.00 71.41 H new ATOM 0 HZ2 LYS A 44 9.178 5.105 5.650 1.00 71.41 H new ATOM 0 HZ3 LYS A 44 8.380 5.758 6.999 1.00 71.41 H new ATOM 699 N ASP A 45 9.459 0.745 4.348 1.00 2.44 N ATOM 700 CA ASP A 45 10.603 0.627 3.430 1.00 41.04 C ATOM 701 C ASP A 45 10.294 -0.287 2.229 1.00 23.53 C ATOM 702 O ASP A 45 11.041 -0.312 1.247 1.00 3.41 O ATOM 703 CB ASP A 45 11.844 0.123 4.185 1.00 51.31 C ATOM 704 CG ASP A 45 11.676 -1.273 4.763 1.00 50.53 C ATOM 705 OD1 ASP A 45 10.535 -1.757 4.869 1.00 54.34 O ATOM 706 OD2 ASP A 45 12.700 -1.893 5.124 1.00 35.13 O ATOM 0 H ASP A 45 9.482 0.105 5.142 1.00 2.44 H new ATOM 0 HA ASP A 45 10.805 1.622 3.033 1.00 41.04 H new ATOM 0 HB2 ASP A 45 12.698 0.127 3.508 1.00 51.31 H new ATOM 0 HB3 ASP A 45 12.075 0.817 4.993 1.00 51.31 H new ATOM 711 N GLN A 46 9.191 -1.028 2.312 1.00 32.22 N ATOM 712 CA GLN A 46 8.804 -1.968 1.254 1.00 55.05 C ATOM 713 C GLN A 46 8.193 -1.255 0.034 1.00 54.32 C ATOM 714 O GLN A 46 8.291 -1.745 -1.094 1.00 60.34 O ATOM 715 CB GLN A 46 7.806 -2.996 1.806 1.00 61.44 C ATOM 716 CG GLN A 46 8.387 -3.916 2.875 1.00 61.30 C ATOM 717 CD GLN A 46 9.515 -4.786 2.344 1.00 23.43 C ATOM 718 OE1 GLN A 46 10.682 -4.410 2.386 1.00 1.24 O ATOM 719 NE2 GLN A 46 9.178 -5.959 1.847 1.00 12.42 N ATOM 0 H GLN A 46 8.546 -0.998 3.102 1.00 32.22 H new ATOM 0 HA GLN A 46 9.711 -2.471 0.920 1.00 55.05 H new ATOM 0 HB2 GLN A 46 6.949 -2.467 2.224 1.00 61.44 H new ATOM 0 HB3 GLN A 46 7.434 -3.604 0.982 1.00 61.44 H new ATOM 0 HG2 GLN A 46 8.757 -3.315 3.706 1.00 61.30 H new ATOM 0 HG3 GLN A 46 7.596 -4.553 3.270 1.00 61.30 H new ATOM 0 HE21 GLN A 46 8.198 -6.242 1.827 1.00 12.42 H new ATOM 0 HE22 GLN A 46 9.897 -6.584 1.483 1.00 12.42 H new ATOM 728 N VAL A 47 7.572 -0.098 0.262 1.00 33.31 N ATOM 729 CA VAL A 47 6.892 0.644 -0.810 1.00 24.20 C ATOM 730 C VAL A 47 7.886 1.395 -1.723 1.00 45.34 C ATOM 731 O VAL A 47 8.583 2.314 -1.290 1.00 62.53 O ATOM 732 CB VAL A 47 5.856 1.648 -0.226 1.00 54.20 C ATOM 733 CG1 VAL A 47 6.514 2.628 0.744 1.00 73.33 C ATOM 734 CG2 VAL A 47 5.129 2.396 -1.345 1.00 5.24 C ATOM 0 H VAL A 47 7.523 0.349 1.177 1.00 33.31 H new ATOM 0 HA VAL A 47 6.371 -0.097 -1.417 1.00 24.20 H new ATOM 0 HB VAL A 47 5.119 1.072 0.334 1.00 54.20 H new ATOM 0 HG11 VAL A 47 5.762 3.315 1.133 1.00 73.33 H new ATOM 0 HG12 VAL A 47 6.964 2.076 1.570 1.00 73.33 H new ATOM 0 HG13 VAL A 47 7.286 3.193 0.222 1.00 73.33 H new ATOM 0 HG21 VAL A 47 4.411 3.091 -0.911 1.00 5.24 H new ATOM 0 HG22 VAL A 47 5.853 2.949 -1.943 1.00 5.24 H new ATOM 0 HG23 VAL A 47 4.604 1.681 -1.979 1.00 5.24 H new ATOM 744 N ARG A 48 7.968 0.975 -2.986 1.00 3.22 N ATOM 745 CA ARG A 48 8.789 1.683 -3.978 1.00 52.45 C ATOM 746 C ARG A 48 8.028 2.881 -4.572 1.00 52.04 C ATOM 747 O ARG A 48 8.463 4.029 -4.460 1.00 21.15 O ATOM 748 CB ARG A 48 9.233 0.739 -5.107 1.00 62.31 C ATOM 749 CG ARG A 48 10.204 1.389 -6.094 1.00 74.50 C ATOM 750 CD ARG A 48 10.483 0.506 -7.307 1.00 33.40 C ATOM 751 NE ARG A 48 11.475 1.108 -8.202 1.00 12.11 N ATOM 752 CZ ARG A 48 11.375 1.155 -9.504 1.00 4.01 C ATOM 753 NH1 ARG A 48 10.347 0.656 -10.118 1.00 61.45 N ATOM 754 NH2 ARG A 48 12.312 1.712 -10.194 1.00 33.30 N ATOM 0 H ARG A 48 7.481 0.155 -3.348 1.00 3.22 H new ATOM 0 HA ARG A 48 9.676 2.051 -3.461 1.00 52.45 H new ATOM 0 HB2 ARG A 48 9.705 -0.141 -4.670 1.00 62.31 H new ATOM 0 HB3 ARG A 48 8.353 0.393 -5.649 1.00 62.31 H new ATOM 0 HG2 ARG A 48 9.793 2.341 -6.429 1.00 74.50 H new ATOM 0 HG3 ARG A 48 11.142 1.608 -5.585 1.00 74.50 H new ATOM 0 HD2 ARG A 48 10.839 -0.469 -6.973 1.00 33.40 H new ATOM 0 HD3 ARG A 48 9.556 0.336 -7.854 1.00 33.40 H new ATOM 0 HE ARG A 48 12.305 1.521 -7.777 1.00 12.11 H new ATOM 0 HH11 ARG A 48 9.597 0.217 -9.584 1.00 61.45 H new ATOM 0 HH12 ARG A 48 10.288 0.703 -11.135 1.00 61.45 H new ATOM 0 HH21 ARG A 48 13.124 2.112 -9.723 1.00 33.30 H new ATOM 0 HH22 ARG A 48 12.241 1.753 -11.211 1.00 33.30 H new ATOM 768 N THR A 49 6.887 2.601 -5.207 1.00 62.35 N ATOM 769 CA THR A 49 6.104 3.631 -5.913 1.00 31.02 C ATOM 770 C THR A 49 4.619 3.596 -5.526 1.00 51.51 C ATOM 771 O THR A 49 4.128 2.605 -4.985 1.00 34.43 O ATOM 772 CB THR A 49 6.190 3.455 -7.450 1.00 2.11 C ATOM 773 OG1 THR A 49 5.566 2.224 -7.840 1.00 64.33 O ATOM 774 CG2 THR A 49 7.637 3.458 -7.927 1.00 33.11 C ATOM 0 H THR A 49 6.479 1.667 -5.249 1.00 62.35 H new ATOM 0 HA THR A 49 6.539 4.585 -5.615 1.00 31.02 H new ATOM 0 HB THR A 49 5.671 4.295 -7.910 1.00 2.11 H new ATOM 0 HG1 THR A 49 5.624 2.122 -8.813 1.00 64.33 H new ATOM 0 HG21 THR A 49 7.664 3.333 -9.009 1.00 33.11 H new ATOM 0 HG22 THR A 49 8.106 4.405 -7.660 1.00 33.11 H new ATOM 0 HG23 THR A 49 8.178 2.639 -7.454 1.00 33.11 H new ATOM 782 N VAL A 50 3.912 4.693 -5.814 1.00 51.10 N ATOM 783 CA VAL A 50 2.460 4.787 -5.584 1.00 21.54 C ATOM 784 C VAL A 50 1.761 5.471 -6.777 1.00 0.23 C ATOM 785 O VAL A 50 1.889 6.684 -6.974 1.00 55.34 O ATOM 786 CB VAL A 50 2.134 5.577 -4.283 1.00 23.44 C ATOM 787 CG1 VAL A 50 0.623 5.693 -4.078 1.00 63.42 C ATOM 788 CG2 VAL A 50 2.797 4.930 -3.065 1.00 61.04 C ATOM 0 H VAL A 50 4.323 5.538 -6.211 1.00 51.10 H new ATOM 0 HA VAL A 50 2.089 3.768 -5.476 1.00 21.54 H new ATOM 0 HB VAL A 50 2.540 6.582 -4.394 1.00 23.44 H new ATOM 0 HG11 VAL A 50 0.422 6.249 -3.162 1.00 63.42 H new ATOM 0 HG12 VAL A 50 0.180 6.216 -4.925 1.00 63.42 H new ATOM 0 HG13 VAL A 50 0.189 4.696 -4.000 1.00 63.42 H new ATOM 0 HG21 VAL A 50 2.552 5.503 -2.170 1.00 61.04 H new ATOM 0 HG22 VAL A 50 2.434 3.909 -2.953 1.00 61.04 H new ATOM 0 HG23 VAL A 50 3.878 4.917 -3.203 1.00 61.04 H new ATOM 798 N LYS A 51 1.037 4.690 -7.581 1.00 71.14 N ATOM 799 CA LYS A 51 0.308 5.230 -8.743 1.00 4.13 C ATOM 800 C LYS A 51 -1.134 4.714 -8.807 1.00 30.11 C ATOM 801 O LYS A 51 -1.449 3.633 -8.310 1.00 52.00 O ATOM 802 CB LYS A 51 1.030 4.889 -10.057 1.00 71.24 C ATOM 803 CG LYS A 51 2.341 5.640 -10.266 1.00 41.24 C ATOM 804 CD LYS A 51 2.887 5.436 -11.676 1.00 1.23 C ATOM 805 CE LYS A 51 4.013 6.411 -11.994 1.00 12.11 C ATOM 806 NZ LYS A 51 3.553 7.829 -11.966 1.00 42.52 N ATOM 0 H LYS A 51 0.936 3.683 -7.454 1.00 71.14 H new ATOM 0 HA LYS A 51 0.281 6.312 -8.616 1.00 4.13 H new ATOM 0 HB2 LYS A 51 1.231 3.818 -10.080 1.00 71.24 H new ATOM 0 HB3 LYS A 51 0.363 5.107 -10.891 1.00 71.24 H new ATOM 0 HG2 LYS A 51 2.184 6.704 -10.086 1.00 41.24 H new ATOM 0 HG3 LYS A 51 3.077 5.299 -9.538 1.00 41.24 H new ATOM 0 HD2 LYS A 51 3.251 4.414 -11.780 1.00 1.23 H new ATOM 0 HD3 LYS A 51 2.082 5.563 -12.399 1.00 1.23 H new ATOM 0 HE2 LYS A 51 4.821 6.278 -11.274 1.00 12.11 H new ATOM 0 HE3 LYS A 51 4.422 6.183 -12.978 1.00 12.11 H new ATOM 0 HZ1 LYS A 51 4.211 8.418 -12.514 1.00 42.52 H new ATOM 0 HZ2 LYS A 51 2.602 7.894 -12.382 1.00 42.52 H new ATOM 0 HZ3 LYS A 51 3.525 8.165 -10.982 1.00 42.52 H new ATOM 820 N ASP A 52 -2.005 5.496 -9.440 1.00 34.20 N ATOM 821 CA ASP A 52 -3.408 5.122 -9.602 1.00 10.23 C ATOM 822 C ASP A 52 -3.581 4.094 -10.734 1.00 50.10 C ATOM 823 O ASP A 52 -2.715 3.943 -11.602 1.00 10.44 O ATOM 824 CB ASP A 52 -4.257 6.365 -9.904 1.00 25.33 C ATOM 825 CG ASP A 52 -4.148 7.430 -8.827 1.00 1.35 C ATOM 826 OD1 ASP A 52 -4.686 7.225 -7.721 1.00 11.45 O ATOM 827 OD2 ASP A 52 -3.525 8.480 -9.082 1.00 11.32 O ATOM 0 H ASP A 52 -1.762 6.397 -9.851 1.00 34.20 H new ATOM 0 HA ASP A 52 -3.743 4.670 -8.668 1.00 10.23 H new ATOM 0 HB2 ASP A 52 -3.946 6.788 -10.859 1.00 25.33 H new ATOM 0 HB3 ASP A 52 -5.301 6.069 -10.011 1.00 25.33 H new