USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=14 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 33 LYS NZ :NH3+ -104:sc= -1.22! (180deg=-4.82!) USER MOD Set 1.2: A 39 GLN : amide:sc= 0.0282 K(o=-1.2,f=-2.8) USER MOD Single : A 3 SER OG : rot -120:sc= 0.339 USER MOD Single : A 5 THR OG1 : rot -69:sc= 0.679 USER MOD Single : A 8 THR OG1 : rot 180:sc=-0.00338 USER MOD Single : A 10 ASN : amide:sc= -0.0286 X(o=-0.029,f=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0632) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -76:sc= 0.866 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.0018) USER MOD Single : A 38 LYS NZ :NH3+ 138:sc= 1.12 (180deg=-0.541) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.2 USER MOD Single : A 43 ASN : amide:sc= -0.243 K(o=-0.24,f=-1.8) USER MOD Single : A 44 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0715) USER MOD Single : A 46 GLN : amide:sc= -1 K(o=-1,f=-5.9!) USER MOD Single : A 49 THR OG1 : rot 180:sc= -1.62! USER MOD Single : A 51 LYS NZ :NH3+ -164:sc= -0.042 (180deg=-0.319) USER MOD ----------------------------------------------------------------- ATOM 30 N SER A 3 -9.026 6.935 -4.026 1.00 62.11 N ATOM 31 CA SER A 3 -8.515 6.623 -5.373 1.00 21.22 C ATOM 32 C SER A 3 -7.886 5.226 -5.414 1.00 63.22 C ATOM 33 O SER A 3 -7.109 4.872 -4.528 1.00 64.12 O ATOM 34 CB SER A 3 -7.466 7.665 -5.799 1.00 13.30 C ATOM 35 OG SER A 3 -6.838 7.306 -7.022 1.00 2.03 O ATOM 0 HA SER A 3 -9.358 6.649 -6.063 1.00 21.22 H new ATOM 0 HB2 SER A 3 -7.943 8.639 -5.907 1.00 13.30 H new ATOM 0 HB3 SER A 3 -6.712 7.764 -5.018 1.00 13.30 H new ATOM 0 HG SER A 3 -5.874 7.207 -6.878 1.00 2.03 H new ATOM 41 N PRO A 4 -8.223 4.406 -6.432 1.00 44.13 N ATOM 42 CA PRO A 4 -7.597 3.085 -6.615 1.00 43.43 C ATOM 43 C PRO A 4 -6.090 3.202 -6.904 1.00 22.54 C ATOM 44 O PRO A 4 -5.678 3.755 -7.928 1.00 14.44 O ATOM 45 CB PRO A 4 -8.350 2.490 -7.818 1.00 61.23 C ATOM 46 CG PRO A 4 -8.923 3.668 -8.535 1.00 62.34 C ATOM 47 CD PRO A 4 -9.233 4.687 -7.469 1.00 62.21 C ATOM 0 HA PRO A 4 -7.666 2.465 -5.721 1.00 43.43 H new ATOM 0 HB2 PRO A 4 -7.679 1.923 -8.463 1.00 61.23 H new ATOM 0 HB3 PRO A 4 -9.134 1.805 -7.494 1.00 61.23 H new ATOM 0 HG2 PRO A 4 -8.215 4.066 -9.262 1.00 62.34 H new ATOM 0 HG3 PRO A 4 -9.823 3.391 -9.085 1.00 62.34 H new ATOM 0 HD2 PRO A 4 -9.148 5.705 -7.848 1.00 62.21 H new ATOM 0 HD3 PRO A 4 -10.247 4.573 -7.085 1.00 62.21 H new ATOM 55 N THR A 5 -5.270 2.678 -6.000 1.00 31.43 N ATOM 56 CA THR A 5 -3.812 2.838 -6.090 1.00 63.33 C ATOM 57 C THR A 5 -3.091 1.486 -6.198 1.00 52.25 C ATOM 58 O THR A 5 -3.427 0.533 -5.496 1.00 62.15 O ATOM 59 CB THR A 5 -3.258 3.589 -4.851 1.00 21.55 C ATOM 60 OG1 THR A 5 -3.956 4.827 -4.650 1.00 42.41 O ATOM 61 CG2 THR A 5 -1.768 3.872 -5.005 1.00 43.10 C ATOM 0 H THR A 5 -5.584 2.138 -5.194 1.00 31.43 H new ATOM 0 HA THR A 5 -3.622 3.416 -6.994 1.00 63.33 H new ATOM 0 HB THR A 5 -3.411 2.946 -3.984 1.00 21.55 H new ATOM 0 HG1 THR A 5 -3.729 5.451 -5.370 1.00 42.41 H new ATOM 0 HG21 THR A 5 -1.405 4.399 -4.123 1.00 43.10 H new ATOM 0 HG22 THR A 5 -1.228 2.931 -5.113 1.00 43.10 H new ATOM 0 HG23 THR A 5 -1.604 4.488 -5.889 1.00 43.10 H new ATOM 69 N VAL A 6 -2.100 1.405 -7.083 1.00 55.44 N ATOM 70 CA VAL A 6 -1.248 0.217 -7.177 1.00 61.12 C ATOM 71 C VAL A 6 0.101 0.457 -6.478 1.00 5.25 C ATOM 72 O VAL A 6 0.870 1.346 -6.854 1.00 54.32 O ATOM 73 CB VAL A 6 -1.020 -0.220 -8.652 1.00 73.25 C ATOM 74 CG1 VAL A 6 -0.348 0.881 -9.471 1.00 21.24 C ATOM 75 CG2 VAL A 6 -0.209 -1.513 -8.716 1.00 42.13 C ATOM 0 H VAL A 6 -1.866 2.145 -7.745 1.00 55.44 H new ATOM 0 HA VAL A 6 -1.770 -0.594 -6.669 1.00 61.12 H new ATOM 0 HB VAL A 6 -2.000 -0.404 -9.093 1.00 73.25 H new ATOM 0 HG11 VAL A 6 -0.206 0.537 -10.496 1.00 21.24 H new ATOM 0 HG12 VAL A 6 -0.978 1.771 -9.471 1.00 21.24 H new ATOM 0 HG13 VAL A 6 0.620 1.122 -9.032 1.00 21.24 H new ATOM 0 HG21 VAL A 6 -0.062 -1.799 -9.757 1.00 42.13 H new ATOM 0 HG22 VAL A 6 0.760 -1.358 -8.242 1.00 42.13 H new ATOM 0 HG23 VAL A 6 -0.746 -2.305 -8.194 1.00 42.13 H new ATOM 85 N ILE A 7 0.366 -0.321 -5.432 1.00 72.51 N ATOM 86 CA ILE A 7 1.609 -0.201 -4.667 1.00 44.53 C ATOM 87 C ILE A 7 2.652 -1.226 -5.142 1.00 31.40 C ATOM 88 O ILE A 7 2.494 -2.431 -4.938 1.00 35.44 O ATOM 89 CB ILE A 7 1.351 -0.390 -3.149 1.00 14.54 C ATOM 90 CG1 ILE A 7 0.316 0.636 -2.651 1.00 4.21 C ATOM 91 CG2 ILE A 7 2.657 -0.277 -2.357 1.00 0.40 C ATOM 92 CD1 ILE A 7 -0.046 0.484 -1.187 1.00 5.24 C ATOM 0 H ILE A 7 -0.266 -1.046 -5.091 1.00 72.51 H new ATOM 0 HA ILE A 7 1.997 0.803 -4.837 1.00 44.53 H new ATOM 0 HB ILE A 7 0.948 -1.390 -2.989 1.00 14.54 H new ATOM 0 HG12 ILE A 7 0.706 1.640 -2.816 1.00 4.21 H new ATOM 0 HG13 ILE A 7 -0.590 0.544 -3.250 1.00 4.21 H new ATOM 0 HG21 ILE A 7 2.452 -0.413 -1.295 1.00 0.40 H new ATOM 0 HG22 ILE A 7 3.354 -1.045 -2.693 1.00 0.40 H new ATOM 0 HG23 ILE A 7 3.096 0.707 -2.518 1.00 0.40 H new ATOM 0 HD11 ILE A 7 -0.779 1.242 -0.913 1.00 5.24 H new ATOM 0 HD12 ILE A 7 -0.468 -0.507 -1.017 1.00 5.24 H new ATOM 0 HD13 ILE A 7 0.848 0.607 -0.576 1.00 5.24 H new ATOM 104 N THR A 8 3.711 -0.744 -5.784 1.00 73.12 N ATOM 105 CA THR A 8 4.787 -1.620 -6.265 1.00 61.05 C ATOM 106 C THR A 8 5.884 -1.768 -5.204 1.00 72.21 C ATOM 107 O THR A 8 6.539 -0.795 -4.835 1.00 71.15 O ATOM 108 CB THR A 8 5.413 -1.080 -7.574 1.00 73.14 C ATOM 109 OG1 THR A 8 4.389 -0.872 -8.563 1.00 44.50 O ATOM 110 CG2 THR A 8 6.469 -2.041 -8.125 1.00 34.22 C ATOM 0 H THR A 8 3.852 0.246 -5.986 1.00 73.12 H new ATOM 0 HA THR A 8 4.342 -2.595 -6.465 1.00 61.05 H new ATOM 0 HB THR A 8 5.899 -0.132 -7.344 1.00 73.14 H new ATOM 0 HG1 THR A 8 4.794 -0.529 -9.387 1.00 44.50 H new ATOM 0 HG21 THR A 8 6.889 -1.632 -9.044 1.00 34.22 H new ATOM 0 HG22 THR A 8 7.263 -2.170 -7.389 1.00 34.22 H new ATOM 0 HG23 THR A 8 6.008 -3.006 -8.334 1.00 34.22 H new ATOM 118 N LEU A 9 6.074 -2.989 -4.712 1.00 34.21 N ATOM 119 CA LEU A 9 7.060 -3.260 -3.660 1.00 35.24 C ATOM 120 C LEU A 9 8.475 -3.449 -4.234 1.00 31.40 C ATOM 121 O LEU A 9 8.644 -3.719 -5.424 1.00 53.40 O ATOM 122 CB LEU A 9 6.649 -4.506 -2.862 1.00 51.43 C ATOM 123 CG LEU A 9 5.235 -4.463 -2.257 1.00 41.02 C ATOM 124 CD1 LEU A 9 4.950 -5.734 -1.459 1.00 61.02 C ATOM 125 CD2 LEU A 9 5.060 -3.222 -1.383 1.00 55.23 C ATOM 0 H LEU A 9 5.558 -3.812 -5.024 1.00 34.21 H new ATOM 0 HA LEU A 9 7.083 -2.393 -3.000 1.00 35.24 H new ATOM 0 HB2 LEU A 9 6.720 -5.375 -3.515 1.00 51.43 H new ATOM 0 HB3 LEU A 9 7.367 -4.654 -2.055 1.00 51.43 H new ATOM 0 HG LEU A 9 4.515 -4.407 -3.074 1.00 41.02 H new ATOM 0 HD11 LEU A 9 3.945 -5.683 -1.040 1.00 61.02 H new ATOM 0 HD12 LEU A 9 5.026 -6.601 -2.116 1.00 61.02 H new ATOM 0 HD13 LEU A 9 5.676 -5.827 -0.651 1.00 61.02 H new ATOM 0 HD21 LEU A 9 4.054 -3.211 -0.965 1.00 55.23 H new ATOM 0 HD22 LEU A 9 5.789 -3.242 -0.573 1.00 55.23 H new ATOM 0 HD23 LEU A 9 5.212 -2.327 -1.987 1.00 55.23 H new ATOM 137 N ASN A 10 9.482 -3.325 -3.368 1.00 21.44 N ATOM 138 CA ASN A 10 10.892 -3.426 -3.778 1.00 4.43 C ATOM 139 C ASN A 10 11.211 -4.770 -4.461 1.00 53.14 C ATOM 140 O ASN A 10 11.944 -4.809 -5.450 1.00 34.30 O ATOM 141 CB ASN A 10 11.805 -3.208 -2.564 1.00 73.12 C ATOM 142 CG ASN A 10 13.279 -3.358 -2.902 1.00 74.00 C ATOM 143 OD1 ASN A 10 13.930 -2.413 -3.335 1.00 43.44 O ATOM 144 ND2 ASN A 10 13.819 -4.540 -2.690 1.00 24.02 N ATOM 0 H ASN A 10 9.350 -3.153 -2.371 1.00 21.44 H new ATOM 0 HA ASN A 10 11.076 -2.646 -4.517 1.00 4.43 H new ATOM 0 HB2 ASN A 10 11.630 -2.212 -2.157 1.00 73.12 H new ATOM 0 HB3 ASN A 10 11.541 -3.922 -1.784 1.00 73.12 H new ATOM 0 HD21 ASN A 10 14.808 -4.691 -2.887 1.00 24.02 H new ATOM 0 HD22 ASN A 10 13.248 -5.304 -2.329 1.00 24.02 H new ATOM 151 N ASP A 11 10.654 -5.864 -3.940 1.00 43.12 N ATOM 152 CA ASP A 11 10.871 -7.200 -4.523 1.00 61.44 C ATOM 153 C ASP A 11 10.267 -7.327 -5.936 1.00 74.34 C ATOM 154 O ASP A 11 10.551 -8.290 -6.653 1.00 50.33 O ATOM 155 CB ASP A 11 10.279 -8.279 -3.613 1.00 21.53 C ATOM 156 CG ASP A 11 10.967 -8.334 -2.265 1.00 51.50 C ATOM 157 OD1 ASP A 11 12.031 -8.983 -2.161 1.00 15.03 O ATOM 158 OD2 ASP A 11 10.451 -7.730 -1.305 1.00 72.12 O ATOM 0 H ASP A 11 10.050 -5.858 -3.118 1.00 43.12 H new ATOM 0 HA ASP A 11 11.949 -7.339 -4.609 1.00 61.44 H new ATOM 0 HB2 ASP A 11 9.216 -8.086 -3.468 1.00 21.53 H new ATOM 0 HB3 ASP A 11 10.363 -9.250 -4.102 1.00 21.53 H new ATOM 163 N GLY A 12 9.435 -6.362 -6.332 1.00 65.12 N ATOM 164 CA GLY A 12 8.823 -6.393 -7.659 1.00 25.10 C ATOM 165 C GLY A 12 7.371 -6.867 -7.653 1.00 54.11 C ATOM 166 O GLY A 12 6.798 -7.135 -8.709 1.00 62.13 O ATOM 0 H GLY A 12 9.173 -5.559 -5.760 1.00 65.12 H new ATOM 0 HA2 GLY A 12 8.868 -5.395 -8.094 1.00 25.10 H new ATOM 0 HA3 GLY A 12 9.408 -7.049 -8.304 1.00 25.10 H new ATOM 170 N ARG A 13 6.775 -6.983 -6.469 1.00 11.30 N ATOM 171 CA ARG A 13 5.369 -7.391 -6.351 1.00 62.23 C ATOM 172 C ARG A 13 4.436 -6.176 -6.240 1.00 71.25 C ATOM 173 O ARG A 13 4.679 -5.269 -5.450 1.00 14.41 O ATOM 174 CB ARG A 13 5.175 -8.310 -5.136 1.00 14.21 C ATOM 175 CG ARG A 13 3.722 -8.727 -4.907 1.00 65.43 C ATOM 176 CD ARG A 13 3.594 -9.758 -3.793 1.00 55.24 C ATOM 177 NE ARG A 13 2.203 -10.115 -3.532 1.00 13.30 N ATOM 178 CZ ARG A 13 1.791 -11.330 -3.280 1.00 53.14 C ATOM 179 NH1 ARG A 13 2.613 -12.332 -3.333 1.00 14.04 N ATOM 180 NH2 ARG A 13 0.547 -11.544 -2.998 1.00 51.12 N ATOM 0 H ARG A 13 7.238 -6.802 -5.578 1.00 11.30 H new ATOM 0 HA ARG A 13 5.110 -7.936 -7.259 1.00 62.23 H new ATOM 0 HB2 ARG A 13 5.784 -9.204 -5.267 1.00 14.21 H new ATOM 0 HB3 ARG A 13 5.543 -7.802 -4.245 1.00 14.21 H new ATOM 0 HG2 ARG A 13 3.127 -7.848 -4.658 1.00 65.43 H new ATOM 0 HG3 ARG A 13 3.313 -9.138 -5.830 1.00 65.43 H new ATOM 0 HD2 ARG A 13 4.153 -10.654 -4.063 1.00 55.24 H new ATOM 0 HD3 ARG A 13 4.044 -9.364 -2.882 1.00 55.24 H new ATOM 0 HE ARG A 13 1.508 -9.369 -3.547 1.00 13.30 H new ATOM 0 HH11 ARG A 13 3.592 -12.176 -3.573 1.00 14.04 H new ATOM 0 HH12 ARG A 13 2.280 -13.276 -3.134 1.00 14.04 H new ATOM 0 HH21 ARG A 13 -0.111 -10.765 -2.972 1.00 51.12 H new ATOM 0 HH22 ARG A 13 0.224 -12.491 -2.801 1.00 51.12 H new ATOM 194 N GLU A 14 3.364 -6.171 -7.027 1.00 23.32 N ATOM 195 CA GLU A 14 2.392 -5.070 -7.015 1.00 61.45 C ATOM 196 C GLU A 14 1.114 -5.450 -6.245 1.00 41.12 C ATOM 197 O GLU A 14 0.530 -6.510 -6.472 1.00 14.12 O ATOM 198 CB GLU A 14 2.033 -4.686 -8.456 1.00 23.25 C ATOM 199 CG GLU A 14 3.225 -4.228 -9.288 1.00 74.33 C ATOM 200 CD GLU A 14 2.885 -4.072 -10.762 1.00 43.34 C ATOM 201 OE1 GLU A 14 2.931 -5.085 -11.494 1.00 63.30 O ATOM 202 OE2 GLU A 14 2.558 -2.947 -11.192 1.00 33.44 O ATOM 0 H GLU A 14 3.142 -6.918 -7.685 1.00 23.32 H new ATOM 0 HA GLU A 14 2.849 -4.222 -6.506 1.00 61.45 H new ATOM 0 HB2 GLU A 14 1.569 -5.542 -8.945 1.00 23.25 H new ATOM 0 HB3 GLU A 14 1.289 -3.889 -8.435 1.00 23.25 H new ATOM 0 HG2 GLU A 14 3.590 -3.277 -8.901 1.00 74.33 H new ATOM 0 HG3 GLU A 14 4.036 -4.948 -9.180 1.00 74.33 H new ATOM 209 N ILE A 15 0.690 -4.582 -5.327 1.00 63.14 N ATOM 210 CA ILE A 15 -0.557 -4.780 -4.575 1.00 44.14 C ATOM 211 C ILE A 15 -1.570 -3.675 -4.916 1.00 12.31 C ATOM 212 O ILE A 15 -1.305 -2.493 -4.703 1.00 44.41 O ATOM 213 CB ILE A 15 -0.305 -4.785 -3.044 1.00 34.34 C ATOM 214 CG1 ILE A 15 0.729 -5.863 -2.667 1.00 54.51 C ATOM 215 CG2 ILE A 15 -1.617 -5.010 -2.287 1.00 14.44 C ATOM 216 CD1 ILE A 15 1.084 -5.881 -1.193 1.00 62.21 C ATOM 0 H ILE A 15 1.193 -3.729 -5.082 1.00 63.14 H new ATOM 0 HA ILE A 15 -0.959 -5.751 -4.864 1.00 44.14 H new ATOM 0 HB ILE A 15 0.096 -3.813 -2.758 1.00 34.34 H new ATOM 0 HG12 ILE A 15 0.340 -6.841 -2.949 1.00 54.51 H new ATOM 0 HG13 ILE A 15 1.637 -5.701 -3.248 1.00 54.51 H new ATOM 0 HG21 ILE A 15 -1.423 -5.011 -1.214 1.00 14.44 H new ATOM 0 HG22 ILE A 15 -2.318 -4.211 -2.528 1.00 14.44 H new ATOM 0 HG23 ILE A 15 -2.046 -5.969 -2.579 1.00 14.44 H new ATOM 0 HD11 ILE A 15 1.817 -6.666 -1.005 1.00 62.21 H new ATOM 0 HD12 ILE A 15 1.504 -4.916 -0.908 1.00 62.21 H new ATOM 0 HD13 ILE A 15 0.187 -6.074 -0.605 1.00 62.21 H new ATOM 228 N GLN A 16 -2.723 -4.061 -5.454 1.00 64.24 N ATOM 229 CA GLN A 16 -3.747 -3.090 -5.864 1.00 40.13 C ATOM 230 C GLN A 16 -4.768 -2.819 -4.743 1.00 14.40 C ATOM 231 O GLN A 16 -5.323 -3.746 -4.147 1.00 31.24 O ATOM 232 CB GLN A 16 -4.467 -3.587 -7.123 1.00 25.42 C ATOM 233 CG GLN A 16 -3.542 -3.796 -8.319 1.00 24.43 C ATOM 234 CD GLN A 16 -4.289 -4.249 -9.561 1.00 1.15 C ATOM 235 OE1 GLN A 16 -4.458 -5.441 -9.804 1.00 54.04 O ATOM 236 NE2 GLN A 16 -4.749 -3.302 -10.352 1.00 62.13 N ATOM 0 H GLN A 16 -2.977 -5.035 -5.618 1.00 64.24 H new ATOM 0 HA GLN A 16 -3.240 -2.149 -6.080 1.00 40.13 H new ATOM 0 HB2 GLN A 16 -4.970 -4.527 -6.896 1.00 25.42 H new ATOM 0 HB3 GLN A 16 -5.241 -2.869 -7.395 1.00 25.42 H new ATOM 0 HG2 GLN A 16 -3.016 -2.866 -8.534 1.00 24.43 H new ATOM 0 HG3 GLN A 16 -2.785 -4.538 -8.063 1.00 24.43 H new ATOM 0 HE21 GLN A 16 -4.590 -2.322 -10.120 1.00 62.13 H new ATOM 0 HE22 GLN A 16 -5.264 -3.549 -11.197 1.00 62.13 H new ATOM 245 N ALA A 17 -5.017 -1.539 -4.476 1.00 11.42 N ATOM 246 CA ALA A 17 -5.970 -1.122 -3.440 1.00 3.35 C ATOM 247 C ALA A 17 -7.079 -0.230 -4.022 1.00 73.53 C ATOM 248 O ALA A 17 -6.863 0.485 -5.000 1.00 61.25 O ATOM 249 CB ALA A 17 -5.234 -0.389 -2.322 1.00 62.40 C ATOM 0 H ALA A 17 -4.570 -0.764 -4.965 1.00 11.42 H new ATOM 0 HA ALA A 17 -6.443 -2.017 -3.035 1.00 3.35 H new ATOM 0 HB1 ALA A 17 -5.947 -0.082 -1.557 1.00 62.40 H new ATOM 0 HB2 ALA A 17 -4.490 -1.052 -1.880 1.00 62.40 H new ATOM 0 HB3 ALA A 17 -4.738 0.492 -2.729 1.00 62.40 H new ATOM 255 N VAL A 18 -8.266 -0.276 -3.414 1.00 53.35 N ATOM 256 CA VAL A 18 -9.409 0.532 -3.863 1.00 42.44 C ATOM 257 C VAL A 18 -9.356 1.971 -3.314 1.00 71.12 C ATOM 258 O VAL A 18 -10.097 2.847 -3.769 1.00 30.55 O ATOM 259 CB VAL A 18 -10.758 -0.119 -3.460 1.00 51.13 C ATOM 260 CG1 VAL A 18 -10.939 -1.469 -4.152 1.00 34.54 C ATOM 261 CG2 VAL A 18 -10.857 -0.271 -1.944 1.00 22.41 C ATOM 0 H VAL A 18 -8.464 -0.866 -2.606 1.00 53.35 H new ATOM 0 HA VAL A 18 -9.341 0.574 -4.950 1.00 42.44 H new ATOM 0 HB VAL A 18 -11.561 0.541 -3.788 1.00 51.13 H new ATOM 0 HG11 VAL A 18 -11.892 -1.906 -3.854 1.00 34.54 H new ATOM 0 HG12 VAL A 18 -10.927 -1.328 -5.233 1.00 34.54 H new ATOM 0 HG13 VAL A 18 -10.128 -2.137 -3.864 1.00 34.54 H new ATOM 0 HG21 VAL A 18 -11.812 -0.730 -1.686 1.00 22.41 H new ATOM 0 HG22 VAL A 18 -10.043 -0.902 -1.588 1.00 22.41 H new ATOM 0 HG23 VAL A 18 -10.787 0.710 -1.475 1.00 22.41 H new ATOM 271 N ASP A 19 -8.496 2.203 -2.323 1.00 63.31 N ATOM 272 CA ASP A 19 -8.271 3.551 -1.782 1.00 31.42 C ATOM 273 C ASP A 19 -6.773 3.825 -1.542 1.00 13.31 C ATOM 274 O ASP A 19 -5.935 2.933 -1.684 1.00 75.53 O ATOM 275 CB ASP A 19 -9.102 3.792 -0.506 1.00 52.21 C ATOM 276 CG ASP A 19 -9.163 2.591 0.422 1.00 35.10 C ATOM 277 OD1 ASP A 19 -8.141 2.273 1.068 1.00 62.12 O ATOM 278 OD2 ASP A 19 -10.246 1.966 0.520 1.00 22.03 O ATOM 0 H ASP A 19 -7.940 1.475 -1.874 1.00 63.31 H new ATOM 0 HA ASP A 19 -8.612 4.263 -2.533 1.00 31.42 H new ATOM 0 HB2 ASP A 19 -8.680 4.638 0.037 1.00 52.21 H new ATOM 0 HB3 ASP A 19 -10.116 4.071 -0.792 1.00 52.21 H new ATOM 283 N THR A 20 -6.454 5.067 -1.171 1.00 30.25 N ATOM 284 CA THR A 20 -5.058 5.537 -1.125 1.00 2.34 C ATOM 285 C THR A 20 -4.314 5.076 0.138 1.00 32.12 C ATOM 286 O THR A 20 -4.878 5.064 1.235 1.00 13.42 O ATOM 287 CB THR A 20 -4.984 7.084 -1.199 1.00 74.44 C ATOM 288 OG1 THR A 20 -5.640 7.677 -0.061 1.00 25.32 O ATOM 289 CG2 THR A 20 -5.629 7.597 -2.483 1.00 54.32 C ATOM 0 H THR A 20 -7.141 5.770 -0.897 1.00 30.25 H new ATOM 0 HA THR A 20 -4.572 5.094 -1.994 1.00 2.34 H new ATOM 0 HB THR A 20 -3.932 7.368 -1.194 1.00 74.44 H new ATOM 0 HG1 THR A 20 -5.583 8.653 -0.122 1.00 25.32 H new ATOM 0 HG21 THR A 20 -5.565 8.685 -2.513 1.00 54.32 H new ATOM 0 HG22 THR A 20 -5.108 7.179 -3.344 1.00 54.32 H new ATOM 0 HG23 THR A 20 -6.676 7.294 -2.511 1.00 54.32 H new ATOM 297 N PRO A 21 -3.021 4.701 0.002 1.00 31.01 N ATOM 298 CA PRO A 21 -2.198 4.262 1.143 1.00 20.32 C ATOM 299 C PRO A 21 -1.972 5.378 2.179 1.00 3.15 C ATOM 300 O PRO A 21 -1.188 6.304 1.961 1.00 12.21 O ATOM 301 CB PRO A 21 -0.870 3.840 0.488 1.00 45.21 C ATOM 302 CG PRO A 21 -0.835 4.570 -0.813 1.00 61.15 C ATOM 303 CD PRO A 21 -2.267 4.666 -1.268 1.00 1.01 C ATOM 0 HA PRO A 21 -2.680 3.462 1.706 1.00 20.32 H new ATOM 0 HB2 PRO A 21 -0.018 4.107 1.114 1.00 45.21 H new ATOM 0 HB3 PRO A 21 -0.829 2.761 0.337 1.00 45.21 H new ATOM 0 HG2 PRO A 21 -0.395 5.560 -0.694 1.00 61.15 H new ATOM 0 HG3 PRO A 21 -0.227 4.037 -1.544 1.00 61.15 H new ATOM 0 HD2 PRO A 21 -2.441 5.561 -1.865 1.00 1.01 H new ATOM 0 HD3 PRO A 21 -2.553 3.813 -1.883 1.00 1.01 H new ATOM 311 N LYS A 22 -2.670 5.281 3.306 1.00 1.23 N ATOM 312 CA LYS A 22 -2.597 6.288 4.368 1.00 33.55 C ATOM 313 C LYS A 22 -1.426 5.996 5.329 1.00 13.55 C ATOM 314 O LYS A 22 -1.455 5.019 6.076 1.00 70.45 O ATOM 315 CB LYS A 22 -3.931 6.302 5.131 1.00 20.04 C ATOM 316 CG LYS A 22 -4.070 7.437 6.137 1.00 1.12 C ATOM 317 CD LYS A 22 -5.409 7.383 6.875 1.00 51.15 C ATOM 318 CE LYS A 22 -6.599 7.469 5.923 1.00 2.23 C ATOM 319 NZ LYS A 22 -6.608 8.743 5.154 1.00 51.23 N ATOM 0 H LYS A 22 -3.301 4.507 3.512 1.00 1.23 H new ATOM 0 HA LYS A 22 -2.418 7.267 3.923 1.00 33.55 H new ATOM 0 HB2 LYS A 22 -4.746 6.369 4.411 1.00 20.04 H new ATOM 0 HB3 LYS A 22 -4.046 5.353 5.655 1.00 20.04 H new ATOM 0 HG2 LYS A 22 -3.255 7.384 6.859 1.00 1.12 H new ATOM 0 HG3 LYS A 22 -3.978 8.393 5.621 1.00 1.12 H new ATOM 0 HD2 LYS A 22 -5.470 6.456 7.446 1.00 51.15 H new ATOM 0 HD3 LYS A 22 -5.460 8.203 7.592 1.00 51.15 H new ATOM 0 HE2 LYS A 22 -6.570 6.628 5.230 1.00 2.23 H new ATOM 0 HE3 LYS A 22 -7.525 7.382 6.492 1.00 2.23 H new ATOM 0 HZ1 LYS A 22 -7.491 8.814 4.609 1.00 51.23 H new ATOM 0 HZ2 LYS A 22 -6.542 9.546 5.812 1.00 51.23 H new ATOM 0 HZ3 LYS A 22 -5.797 8.761 4.503 1.00 51.23 H new ATOM 333 N TYR A 23 -0.406 6.852 5.313 1.00 33.11 N ATOM 334 CA TYR A 23 0.813 6.627 6.105 1.00 30.54 C ATOM 335 C TYR A 23 0.641 7.064 7.567 1.00 53.43 C ATOM 336 O TYR A 23 0.158 8.163 7.848 1.00 35.42 O ATOM 337 CB TYR A 23 1.999 7.381 5.477 1.00 34.31 C ATOM 338 CG TYR A 23 3.252 7.419 6.346 1.00 21.23 C ATOM 339 CD1 TYR A 23 3.985 6.264 6.608 1.00 44.55 C ATOM 340 CD2 TYR A 23 3.699 8.615 6.903 1.00 73.13 C ATOM 341 CE1 TYR A 23 5.121 6.304 7.399 1.00 32.41 C ATOM 342 CE2 TYR A 23 4.831 8.660 7.691 1.00 34.34 C ATOM 343 CZ TYR A 23 5.539 7.505 7.938 1.00 54.14 C ATOM 344 OH TYR A 23 6.668 7.553 8.728 1.00 55.31 O ATOM 0 H TYR A 23 -0.395 7.710 4.761 1.00 33.11 H new ATOM 0 HA TYR A 23 1.010 5.555 6.098 1.00 30.54 H new ATOM 0 HB2 TYR A 23 2.247 6.914 4.524 1.00 34.31 H new ATOM 0 HB3 TYR A 23 1.690 8.404 5.261 1.00 34.31 H new ATOM 0 HD1 TYR A 23 3.662 5.323 6.188 1.00 44.55 H new ATOM 0 HD2 TYR A 23 3.149 9.525 6.714 1.00 73.13 H new ATOM 0 HE1 TYR A 23 5.678 5.399 7.594 1.00 32.41 H new ATOM 0 HE2 TYR A 23 5.161 9.598 8.113 1.00 34.34 H new ATOM 0 HH TYR A 23 6.821 8.474 9.024 1.00 55.31 H new ATOM 354 N ASP A 24 1.048 6.192 8.486 1.00 33.24 N ATOM 355 CA ASP A 24 1.048 6.498 9.917 1.00 71.33 C ATOM 356 C ASP A 24 2.452 6.318 10.514 1.00 14.03 C ATOM 357 O ASP A 24 3.011 5.223 10.496 1.00 21.32 O ATOM 358 CB ASP A 24 0.047 5.601 10.648 1.00 24.31 C ATOM 359 CG ASP A 24 0.124 5.769 12.153 1.00 24.34 C ATOM 360 OD1 ASP A 24 0.008 6.918 12.634 1.00 61.50 O ATOM 361 OD2 ASP A 24 0.311 4.762 12.861 1.00 54.11 O ATOM 0 H ASP A 24 1.386 5.256 8.262 1.00 33.24 H new ATOM 0 HA ASP A 24 0.752 7.539 10.044 1.00 71.33 H new ATOM 0 HB2 ASP A 24 -0.962 5.833 10.309 1.00 24.31 H new ATOM 0 HB3 ASP A 24 0.238 4.559 10.390 1.00 24.31 H new ATOM 366 N GLU A 25 3.013 7.396 11.057 1.00 61.32 N ATOM 367 CA GLU A 25 4.377 7.363 11.599 1.00 43.32 C ATOM 368 C GLU A 25 4.417 6.760 13.017 1.00 12.41 C ATOM 369 O GLU A 25 5.482 6.378 13.506 1.00 62.31 O ATOM 370 CB GLU A 25 4.985 8.775 11.591 1.00 10.50 C ATOM 371 CG GLU A 25 6.485 8.802 11.882 1.00 73.41 C ATOM 372 CD GLU A 25 7.104 10.175 11.676 1.00 34.12 C ATOM 373 OE1 GLU A 25 7.184 10.626 10.512 1.00 22.54 O ATOM 374 OE2 GLU A 25 7.514 10.805 12.673 1.00 44.53 O ATOM 0 H GLU A 25 2.550 8.301 11.135 1.00 61.32 H new ATOM 0 HA GLU A 25 4.975 6.716 10.957 1.00 43.32 H new ATOM 0 HB2 GLU A 25 4.805 9.233 10.618 1.00 10.50 H new ATOM 0 HB3 GLU A 25 4.470 9.387 12.331 1.00 10.50 H new ATOM 0 HG2 GLU A 25 6.656 8.483 12.910 1.00 73.41 H new ATOM 0 HG3 GLU A 25 6.988 8.082 11.237 1.00 73.41 H new ATOM 381 N GLU A 26 3.259 6.663 13.670 1.00 63.11 N ATOM 382 CA GLU A 26 3.176 6.049 15.002 1.00 24.54 C ATOM 383 C GLU A 26 3.446 4.537 14.933 1.00 51.02 C ATOM 384 O GLU A 26 4.188 3.989 15.753 1.00 44.24 O ATOM 385 CB GLU A 26 1.803 6.311 15.637 1.00 2.13 C ATOM 386 CG GLU A 26 1.511 7.788 15.903 1.00 62.15 C ATOM 387 CD GLU A 26 2.495 8.428 16.877 1.00 14.44 C ATOM 388 OE1 GLU A 26 2.613 7.942 18.020 1.00 22.45 O ATOM 389 OE2 GLU A 26 3.153 9.420 16.505 1.00 42.02 O ATOM 0 H GLU A 26 2.368 6.999 13.304 1.00 63.11 H new ATOM 0 HA GLU A 26 3.944 6.507 15.626 1.00 24.54 H new ATOM 0 HB2 GLU A 26 1.029 5.911 14.982 1.00 2.13 H new ATOM 0 HB3 GLU A 26 1.739 5.764 16.577 1.00 2.13 H new ATOM 0 HG2 GLU A 26 1.537 8.333 14.959 1.00 62.15 H new ATOM 0 HG3 GLU A 26 0.501 7.886 16.300 1.00 62.15 H new ATOM 396 N SER A 27 2.837 3.867 13.959 1.00 51.02 N ATOM 397 CA SER A 27 3.071 2.431 13.738 1.00 33.13 C ATOM 398 C SER A 27 4.180 2.194 12.700 1.00 11.34 C ATOM 399 O SER A 27 4.869 1.168 12.731 1.00 52.43 O ATOM 400 CB SER A 27 1.779 1.753 13.266 1.00 43.24 C ATOM 401 OG SER A 27 1.362 2.261 12.006 1.00 41.23 O ATOM 0 H SER A 27 2.177 4.290 13.307 1.00 51.02 H new ATOM 0 HA SER A 27 3.390 1.999 14.686 1.00 33.13 H new ATOM 0 HB2 SER A 27 1.936 0.677 13.193 1.00 43.24 H new ATOM 0 HB3 SER A 27 0.992 1.911 14.003 1.00 43.24 H new ATOM 0 HG SER A 27 0.962 3.147 12.127 1.00 41.23 H new ATOM 407 N GLY A 28 4.350 3.150 11.786 1.00 62.42 N ATOM 408 CA GLY A 28 5.364 3.029 10.740 1.00 53.12 C ATOM 409 C GLY A 28 4.854 2.312 9.490 1.00 33.22 C ATOM 410 O GLY A 28 5.637 1.964 8.601 1.00 72.11 O ATOM 0 H GLY A 28 3.803 4.010 11.749 1.00 62.42 H new ATOM 0 HA2 GLY A 28 5.713 4.024 10.464 1.00 53.12 H new ATOM 0 HA3 GLY A 28 6.224 2.488 11.136 1.00 53.12 H new ATOM 414 N PHE A 29 3.540 2.092 9.419 1.00 41.52 N ATOM 415 CA PHE A 29 2.935 1.341 8.309 1.00 73.53 C ATOM 416 C PHE A 29 2.028 2.217 7.420 1.00 24.10 C ATOM 417 O PHE A 29 1.635 3.326 7.794 1.00 40.53 O ATOM 418 CB PHE A 29 2.107 0.168 8.856 1.00 1.41 C ATOM 419 CG PHE A 29 2.881 -0.803 9.714 1.00 22.14 C ATOM 420 CD1 PHE A 29 3.800 -1.673 9.147 1.00 42.44 C ATOM 421 CD2 PHE A 29 2.681 -0.854 11.085 1.00 25.00 C ATOM 422 CE1 PHE A 29 4.504 -2.570 9.929 1.00 62.51 C ATOM 423 CE2 PHE A 29 3.382 -1.747 11.870 1.00 52.03 C ATOM 424 CZ PHE A 29 4.296 -2.606 11.292 1.00 23.25 C ATOM 0 H PHE A 29 2.871 2.422 10.115 1.00 41.52 H new ATOM 0 HA PHE A 29 3.758 0.978 7.694 1.00 73.53 H new ATOM 0 HB2 PHE A 29 1.278 0.567 9.440 1.00 1.41 H new ATOM 0 HB3 PHE A 29 1.673 -0.375 8.017 1.00 1.41 H new ATOM 0 HD1 PHE A 29 3.968 -1.650 8.080 1.00 42.44 H new ATOM 0 HD2 PHE A 29 1.967 -0.186 11.545 1.00 25.00 H new ATOM 0 HE1 PHE A 29 5.216 -3.242 9.473 1.00 62.51 H new ATOM 0 HE2 PHE A 29 3.216 -1.774 12.937 1.00 52.03 H new ATOM 0 HZ PHE A 29 4.846 -3.304 11.906 1.00 23.25 H new ATOM 434 N TYR A 30 1.706 1.697 6.234 1.00 60.20 N ATOM 435 CA TYR A 30 0.717 2.313 5.339 1.00 11.32 C ATOM 436 C TYR A 30 -0.622 1.557 5.415 1.00 64.24 C ATOM 437 O TYR A 30 -0.649 0.331 5.330 1.00 43.03 O ATOM 438 CB TYR A 30 1.224 2.303 3.887 1.00 22.04 C ATOM 439 CG TYR A 30 2.338 3.296 3.604 1.00 55.02 C ATOM 440 CD1 TYR A 30 3.666 3.000 3.901 1.00 5.42 C ATOM 441 CD2 TYR A 30 2.056 4.533 3.029 1.00 22.14 C ATOM 442 CE1 TYR A 30 4.675 3.909 3.635 1.00 24.53 C ATOM 443 CE2 TYR A 30 3.062 5.444 2.761 1.00 25.21 C ATOM 444 CZ TYR A 30 4.368 5.126 3.067 1.00 2.50 C ATOM 445 OH TYR A 30 5.369 6.034 2.802 1.00 13.54 O ATOM 0 H TYR A 30 2.120 0.841 5.865 1.00 60.20 H new ATOM 0 HA TYR A 30 0.567 3.344 5.660 1.00 11.32 H new ATOM 0 HB2 TYR A 30 1.577 1.301 3.645 1.00 22.04 H new ATOM 0 HB3 TYR A 30 0.387 2.515 3.221 1.00 22.04 H new ATOM 0 HD1 TYR A 30 3.912 2.047 4.345 1.00 5.42 H new ATOM 0 HD2 TYR A 30 1.034 4.785 2.788 1.00 22.14 H new ATOM 0 HE1 TYR A 30 5.700 3.665 3.872 1.00 24.53 H new ATOM 0 HE2 TYR A 30 2.826 6.399 2.315 1.00 25.21 H new ATOM 0 HH TYR A 30 4.982 6.840 2.401 1.00 13.54 H new ATOM 455 N GLU A 31 -1.725 2.291 5.560 1.00 15.42 N ATOM 456 CA GLU A 31 -3.065 1.685 5.608 1.00 10.41 C ATOM 457 C GLU A 31 -3.755 1.775 4.237 1.00 0.21 C ATOM 458 O GLU A 31 -3.979 2.864 3.714 1.00 73.43 O ATOM 459 CB GLU A 31 -3.936 2.385 6.671 1.00 0.12 C ATOM 460 CG GLU A 31 -3.415 2.242 8.099 1.00 73.52 C ATOM 461 CD GLU A 31 -4.338 2.868 9.138 1.00 71.32 C ATOM 462 OE1 GLU A 31 -5.370 2.246 9.478 1.00 4.44 O ATOM 463 OE2 GLU A 31 -4.027 3.973 9.638 1.00 52.22 O ATOM 0 H GLU A 31 -1.722 3.307 5.647 1.00 15.42 H new ATOM 0 HA GLU A 31 -2.948 0.635 5.875 1.00 10.41 H new ATOM 0 HB2 GLU A 31 -4.007 3.445 6.426 1.00 0.12 H new ATOM 0 HB3 GLU A 31 -4.946 1.978 6.622 1.00 0.12 H new ATOM 0 HG2 GLU A 31 -3.285 1.184 8.328 1.00 73.52 H new ATOM 0 HG3 GLU A 31 -2.431 2.706 8.169 1.00 73.52 H new ATOM 470 N PHE A 32 -4.089 0.622 3.660 1.00 4.33 N ATOM 471 CA PHE A 32 -4.752 0.574 2.350 1.00 24.32 C ATOM 472 C PHE A 32 -5.715 -0.619 2.256 1.00 50.55 C ATOM 473 O PHE A 32 -5.450 -1.695 2.801 1.00 72.23 O ATOM 474 CB PHE A 32 -3.704 0.497 1.227 1.00 30.13 C ATOM 475 CG PHE A 32 -2.786 -0.701 1.332 1.00 61.13 C ATOM 476 CD1 PHE A 32 -1.710 -0.693 2.212 1.00 72.14 C ATOM 477 CD2 PHE A 32 -3.001 -1.833 0.558 1.00 21.22 C ATOM 478 CE1 PHE A 32 -0.873 -1.786 2.316 1.00 3.31 C ATOM 479 CE2 PHE A 32 -2.163 -2.929 0.659 1.00 40.20 C ATOM 480 CZ PHE A 32 -1.098 -2.905 1.541 1.00 42.01 C ATOM 0 H PHE A 32 -3.913 -0.293 4.075 1.00 4.33 H new ATOM 0 HA PHE A 32 -5.334 1.488 2.234 1.00 24.32 H new ATOM 0 HB2 PHE A 32 -4.216 0.468 0.265 1.00 30.13 H new ATOM 0 HB3 PHE A 32 -3.103 1.406 1.240 1.00 30.13 H new ATOM 0 HD1 PHE A 32 -1.526 0.179 2.822 1.00 72.14 H new ATOM 0 HD2 PHE A 32 -3.832 -1.858 -0.131 1.00 21.22 H new ATOM 0 HE1 PHE A 32 -0.041 -1.765 3.005 1.00 3.31 H new ATOM 0 HE2 PHE A 32 -2.340 -3.803 0.050 1.00 40.20 H new ATOM 0 HZ PHE A 32 -0.444 -3.760 1.623 1.00 42.01 H new ATOM 490 N LYS A 33 -6.839 -0.421 1.572 1.00 51.00 N ATOM 491 CA LYS A 33 -7.834 -1.480 1.391 1.00 70.03 C ATOM 492 C LYS A 33 -7.667 -2.170 0.028 1.00 43.25 C ATOM 493 O LYS A 33 -7.937 -1.577 -1.012 1.00 20.34 O ATOM 494 CB LYS A 33 -9.243 -0.889 1.518 1.00 61.51 C ATOM 495 CG LYS A 33 -10.366 -1.921 1.503 1.00 5.43 C ATOM 496 CD LYS A 33 -11.753 -1.271 1.508 1.00 1.32 C ATOM 497 CE LYS A 33 -12.018 -0.440 2.765 1.00 14.31 C ATOM 498 NZ LYS A 33 -11.235 0.829 2.800 1.00 52.53 N ATOM 0 H LYS A 33 -7.086 0.465 1.132 1.00 51.00 H new ATOM 0 HA LYS A 33 -7.685 -2.232 2.166 1.00 70.03 H new ATOM 0 HB2 LYS A 33 -9.302 -0.320 2.446 1.00 61.51 H new ATOM 0 HB3 LYS A 33 -9.403 -0.185 0.701 1.00 61.51 H new ATOM 0 HG2 LYS A 33 -10.266 -2.551 0.619 1.00 5.43 H new ATOM 0 HG3 LYS A 33 -10.269 -2.572 2.372 1.00 5.43 H new ATOM 0 HD2 LYS A 33 -11.853 -0.633 0.630 1.00 1.32 H new ATOM 0 HD3 LYS A 33 -12.513 -2.048 1.426 1.00 1.32 H new ATOM 0 HE2 LYS A 33 -13.081 -0.206 2.822 1.00 14.31 H new ATOM 0 HE3 LYS A 33 -11.775 -1.035 3.645 1.00 14.31 H new ATOM 0 HZ1 LYS A 33 -10.441 0.729 3.464 1.00 52.53 H new ATOM 0 HZ2 LYS A 33 -10.867 1.036 1.850 1.00 52.53 H new ATOM 0 HZ3 LYS A 33 -11.850 1.608 3.111 1.00 52.53 H new ATOM 512 N GLN A 34 -7.220 -3.427 0.041 1.00 30.02 N ATOM 513 CA GLN A 34 -7.030 -4.199 -1.197 1.00 4.53 C ATOM 514 C GLN A 34 -8.349 -4.359 -1.977 1.00 2.24 C ATOM 515 O GLN A 34 -9.436 -4.154 -1.432 1.00 14.22 O ATOM 516 CB GLN A 34 -6.453 -5.585 -0.876 1.00 72.13 C ATOM 517 CG GLN A 34 -5.065 -5.551 -0.245 1.00 20.21 C ATOM 518 CD GLN A 34 -4.512 -6.942 0.024 1.00 31.32 C ATOM 519 OE1 GLN A 34 -3.857 -7.539 -0.826 1.00 21.45 O ATOM 520 NE2 GLN A 34 -4.774 -7.475 1.204 1.00 23.12 N ATOM 0 H GLN A 34 -6.982 -3.935 0.893 1.00 30.02 H new ATOM 0 HA GLN A 34 -6.330 -3.645 -1.822 1.00 4.53 H new ATOM 0 HB2 GLN A 34 -7.134 -6.103 -0.201 1.00 72.13 H new ATOM 0 HB3 GLN A 34 -6.408 -6.170 -1.795 1.00 72.13 H new ATOM 0 HG2 GLN A 34 -4.383 -5.014 -0.904 1.00 20.21 H new ATOM 0 HG3 GLN A 34 -5.109 -4.994 0.691 1.00 20.21 H new ATOM 0 HE21 GLN A 34 -5.321 -6.954 1.889 1.00 23.12 H new ATOM 0 HE22 GLN A 34 -4.429 -8.408 1.430 1.00 23.12 H new ATOM 529 N LEU A 35 -8.240 -4.746 -3.250 1.00 5.52 N ATOM 530 CA LEU A 35 -9.418 -4.948 -4.113 1.00 43.22 C ATOM 531 C LEU A 35 -10.439 -5.905 -3.475 1.00 33.30 C ATOM 532 O LEU A 35 -11.647 -5.729 -3.624 1.00 44.32 O ATOM 533 CB LEU A 35 -8.992 -5.504 -5.481 1.00 51.23 C ATOM 534 CG LEU A 35 -8.029 -4.622 -6.291 1.00 3.14 C ATOM 535 CD1 LEU A 35 -7.668 -5.294 -7.614 1.00 64.41 C ATOM 536 CD2 LEU A 35 -8.631 -3.236 -6.532 1.00 51.23 C ATOM 0 H LEU A 35 -7.349 -4.927 -3.711 1.00 5.52 H new ATOM 0 HA LEU A 35 -9.892 -3.975 -4.240 1.00 43.22 H new ATOM 0 HB2 LEU A 35 -8.522 -6.475 -5.327 1.00 51.23 H new ATOM 0 HB3 LEU A 35 -9.888 -5.674 -6.078 1.00 51.23 H new ATOM 0 HG LEU A 35 -7.115 -4.496 -5.711 1.00 3.14 H new ATOM 0 HD11 LEU A 35 -6.985 -4.654 -8.173 1.00 64.41 H new ATOM 0 HD12 LEU A 35 -7.187 -6.252 -7.416 1.00 64.41 H new ATOM 0 HD13 LEU A 35 -8.574 -5.457 -8.199 1.00 64.41 H new ATOM 0 HD21 LEU A 35 -7.931 -2.630 -7.107 1.00 51.23 H new ATOM 0 HD22 LEU A 35 -9.564 -3.336 -7.086 1.00 51.23 H new ATOM 0 HD23 LEU A 35 -8.827 -2.753 -5.575 1.00 51.23 H new ATOM 548 N ASP A 36 -9.943 -6.903 -2.751 1.00 63.15 N ATOM 549 CA ASP A 36 -10.806 -7.912 -2.119 1.00 51.33 C ATOM 550 C ASP A 36 -11.587 -7.336 -0.918 1.00 22.54 C ATOM 551 O ASP A 36 -12.535 -7.950 -0.427 1.00 61.14 O ATOM 552 CB ASP A 36 -9.944 -9.098 -1.665 1.00 34.24 C ATOM 553 CG ASP A 36 -10.764 -10.247 -1.100 1.00 64.15 C ATOM 554 OD1 ASP A 36 -11.311 -11.034 -1.896 1.00 74.34 O ATOM 555 OD2 ASP A 36 -10.863 -10.367 0.140 1.00 12.30 O ATOM 0 H ASP A 36 -8.946 -7.040 -2.583 1.00 63.15 H new ATOM 0 HA ASP A 36 -11.541 -8.239 -2.855 1.00 51.33 H new ATOM 0 HB2 ASP A 36 -9.358 -9.459 -2.510 1.00 34.24 H new ATOM 0 HB3 ASP A 36 -9.237 -8.757 -0.909 1.00 34.24 H new ATOM 560 N GLY A 37 -11.201 -6.142 -0.473 1.00 22.51 N ATOM 561 CA GLY A 37 -11.813 -5.532 0.706 1.00 44.03 C ATOM 562 C GLY A 37 -10.924 -5.623 1.944 1.00 51.22 C ATOM 563 O GLY A 37 -11.224 -5.034 2.984 1.00 25.14 O ATOM 0 H GLY A 37 -10.470 -5.579 -0.909 1.00 22.51 H new ATOM 0 HA2 GLY A 37 -12.031 -4.485 0.496 1.00 44.03 H new ATOM 0 HA3 GLY A 37 -12.765 -6.021 0.911 1.00 44.03 H new ATOM 567 N LYS A 38 -9.821 -6.362 1.827 1.00 24.55 N ATOM 568 CA LYS A 38 -8.874 -6.523 2.935 1.00 31.34 C ATOM 569 C LYS A 38 -8.017 -5.267 3.145 1.00 4.50 C ATOM 570 O LYS A 38 -7.050 -5.027 2.418 1.00 12.13 O ATOM 571 CB LYS A 38 -7.965 -7.737 2.691 1.00 44.04 C ATOM 572 CG LYS A 38 -8.685 -9.072 2.806 1.00 11.45 C ATOM 573 CD LYS A 38 -7.743 -10.243 2.538 1.00 62.44 C ATOM 574 CE LYS A 38 -8.402 -11.579 2.851 1.00 61.25 C ATOM 575 NZ LYS A 38 -9.672 -11.771 2.100 1.00 11.10 N ATOM 0 H LYS A 38 -9.559 -6.860 0.976 1.00 24.55 H new ATOM 0 HA LYS A 38 -9.461 -6.683 3.840 1.00 31.34 H new ATOM 0 HB2 LYS A 38 -7.524 -7.656 1.697 1.00 44.04 H new ATOM 0 HB3 LYS A 38 -7.143 -7.714 3.407 1.00 44.04 H new ATOM 0 HG2 LYS A 38 -9.114 -9.170 3.803 1.00 11.45 H new ATOM 0 HG3 LYS A 38 -9.514 -9.101 2.098 1.00 11.45 H new ATOM 0 HD2 LYS A 38 -7.431 -10.227 1.494 1.00 62.44 H new ATOM 0 HD3 LYS A 38 -6.842 -10.131 3.142 1.00 62.44 H new ATOM 0 HE2 LYS A 38 -7.713 -12.388 2.608 1.00 61.25 H new ATOM 0 HE3 LYS A 38 -8.602 -11.641 3.921 1.00 61.25 H new ATOM 0 HZ1 LYS A 38 -9.722 -12.748 1.746 1.00 11.10 H new ATOM 0 HZ2 LYS A 38 -10.479 -11.590 2.731 1.00 11.10 H new ATOM 0 HZ3 LYS A 38 -9.704 -11.110 1.298 1.00 11.10 H new ATOM 589 N GLN A 39 -8.386 -4.460 4.134 1.00 43.42 N ATOM 590 CA GLN A 39 -7.591 -3.289 4.504 1.00 41.12 C ATOM 591 C GLN A 39 -6.459 -3.687 5.459 1.00 34.30 C ATOM 592 O GLN A 39 -6.687 -3.942 6.643 1.00 1.43 O ATOM 593 CB GLN A 39 -8.482 -2.212 5.138 1.00 61.42 C ATOM 594 CG GLN A 39 -7.740 -0.916 5.465 1.00 65.14 C ATOM 595 CD GLN A 39 -8.655 0.179 5.987 1.00 21.23 C ATOM 596 OE1 GLN A 39 -9.827 0.247 5.636 1.00 32.32 O ATOM 597 NE2 GLN A 39 -8.125 1.043 6.831 1.00 11.32 N ATOM 0 H GLN A 39 -9.228 -4.593 4.694 1.00 43.42 H new ATOM 0 HA GLN A 39 -7.145 -2.875 3.600 1.00 41.12 H new ATOM 0 HB2 GLN A 39 -9.305 -1.988 4.459 1.00 61.42 H new ATOM 0 HB3 GLN A 39 -8.922 -2.609 6.053 1.00 61.42 H new ATOM 0 HG2 GLN A 39 -6.970 -1.123 6.208 1.00 65.14 H new ATOM 0 HG3 GLN A 39 -7.231 -0.560 4.569 1.00 65.14 H new ATOM 0 HE21 GLN A 39 -7.145 0.956 7.102 1.00 11.32 H new ATOM 0 HE22 GLN A 39 -8.695 1.798 7.213 1.00 11.32 H new ATOM 606 N THR A 40 -5.240 -3.745 4.937 1.00 61.23 N ATOM 607 CA THR A 40 -4.077 -4.183 5.718 1.00 63.13 C ATOM 608 C THR A 40 -2.963 -3.131 5.706 1.00 50.34 C ATOM 609 O THR A 40 -2.995 -2.183 4.919 1.00 22.14 O ATOM 610 CB THR A 40 -3.510 -5.531 5.203 1.00 1.31 C ATOM 611 OG1 THR A 40 -2.427 -5.966 6.042 1.00 3.43 O ATOM 612 CG2 THR A 40 -3.023 -5.416 3.759 1.00 3.33 C ATOM 0 H THR A 40 -5.025 -3.494 3.972 1.00 61.23 H new ATOM 0 HA THR A 40 -4.429 -4.318 6.741 1.00 63.13 H new ATOM 0 HB THR A 40 -4.316 -6.264 5.236 1.00 1.31 H new ATOM 0 HG1 THR A 40 -2.077 -6.819 5.709 1.00 3.43 H new ATOM 0 HG21 THR A 40 -2.632 -6.378 3.429 1.00 3.33 H new ATOM 0 HG22 THR A 40 -3.854 -5.123 3.117 1.00 3.33 H new ATOM 0 HG23 THR A 40 -2.236 -4.665 3.699 1.00 3.33 H new ATOM 620 N ARG A 41 -1.988 -3.294 6.596 1.00 74.44 N ATOM 621 CA ARG A 41 -0.877 -2.347 6.712 1.00 3.31 C ATOM 622 C ARG A 41 0.466 -3.001 6.354 1.00 70.43 C ATOM 623 O ARG A 41 0.787 -4.089 6.835 1.00 21.43 O ATOM 624 CB ARG A 41 -0.801 -1.784 8.135 1.00 24.23 C ATOM 625 CG ARG A 41 -2.096 -1.143 8.619 1.00 3.40 C ATOM 626 CD ARG A 41 -1.912 -0.439 9.960 1.00 52.11 C ATOM 627 NE ARG A 41 -1.328 -1.317 10.974 1.00 31.21 N ATOM 628 CZ ARG A 41 -1.143 -0.975 12.220 1.00 73.10 C ATOM 629 NH1 ARG A 41 -1.491 0.198 12.644 1.00 13.15 N ATOM 630 NH2 ARG A 41 -0.597 -1.810 13.041 1.00 10.21 N ATOM 0 H ARG A 41 -1.943 -4.075 7.251 1.00 74.44 H new ATOM 0 HA ARG A 41 -1.066 -1.539 6.005 1.00 3.31 H new ATOM 0 HB2 ARG A 41 -0.528 -2.588 8.819 1.00 24.23 H new ATOM 0 HB3 ARG A 41 -0.003 -1.043 8.179 1.00 24.23 H new ATOM 0 HG2 ARG A 41 -2.446 -0.426 7.877 1.00 3.40 H new ATOM 0 HG3 ARG A 41 -2.867 -1.907 8.712 1.00 3.40 H new ATOM 0 HD2 ARG A 41 -1.271 0.433 9.825 1.00 52.11 H new ATOM 0 HD3 ARG A 41 -2.877 -0.074 10.311 1.00 52.11 H new ATOM 0 HE ARG A 41 -1.048 -2.256 10.689 1.00 31.21 H new ATOM 0 HH11 ARG A 41 -1.915 0.867 12.002 1.00 13.15 H new ATOM 0 HH12 ARG A 41 -1.341 0.453 13.620 1.00 13.15 H new ATOM 0 HH21 ARG A 41 -0.312 -2.733 12.715 1.00 10.21 H new ATOM 0 HH22 ARG A 41 -0.451 -1.546 14.015 1.00 10.21 H new ATOM 644 N ILE A 42 1.249 -2.328 5.513 1.00 53.25 N ATOM 645 CA ILE A 42 2.588 -2.806 5.147 1.00 42.12 C ATOM 646 C ILE A 42 3.664 -1.799 5.588 1.00 50.23 C ATOM 647 O ILE A 42 3.404 -0.597 5.668 1.00 32.00 O ATOM 648 CB ILE A 42 2.700 -3.070 3.622 1.00 51.21 C ATOM 649 CG1 ILE A 42 4.000 -3.828 3.297 1.00 22.15 C ATOM 650 CG2 ILE A 42 2.626 -1.761 2.831 1.00 31.32 C ATOM 651 CD1 ILE A 42 4.108 -4.263 1.851 1.00 12.10 C ATOM 0 H ILE A 42 0.982 -1.449 5.070 1.00 53.25 H new ATOM 0 HA ILE A 42 2.752 -3.750 5.667 1.00 42.12 H new ATOM 0 HB ILE A 42 1.855 -3.691 3.324 1.00 51.21 H new ATOM 0 HG12 ILE A 42 4.851 -3.192 3.540 1.00 22.15 H new ATOM 0 HG13 ILE A 42 4.067 -4.708 3.937 1.00 22.15 H new ATOM 0 HG21 ILE A 42 2.707 -1.975 1.765 1.00 31.32 H new ATOM 0 HG22 ILE A 42 1.674 -1.268 3.031 1.00 31.32 H new ATOM 0 HG23 ILE A 42 3.444 -1.107 3.133 1.00 31.32 H new ATOM 0 HD11 ILE A 42 5.050 -4.790 1.699 1.00 12.10 H new ATOM 0 HD12 ILE A 42 3.278 -4.926 1.607 1.00 12.10 H new ATOM 0 HD13 ILE A 42 4.074 -3.387 1.204 1.00 12.10 H new ATOM 663 N ASN A 43 4.868 -2.290 5.875 1.00 73.12 N ATOM 664 CA ASN A 43 5.942 -1.442 6.406 1.00 55.32 C ATOM 665 C ASN A 43 6.500 -0.479 5.339 1.00 4.52 C ATOM 666 O ASN A 43 6.591 -0.820 4.156 1.00 51.11 O ATOM 667 CB ASN A 43 7.059 -2.317 6.987 1.00 74.40 C ATOM 668 CG ASN A 43 8.078 -1.511 7.775 1.00 0.14 C ATOM 669 OD1 ASN A 43 7.766 -0.465 8.328 1.00 44.02 O ATOM 670 ND2 ASN A 43 9.299 -1.995 7.840 1.00 44.52 N ATOM 0 H ASN A 43 5.128 -3.269 5.750 1.00 73.12 H new ATOM 0 HA ASN A 43 5.520 -0.826 7.200 1.00 55.32 H new ATOM 0 HB2 ASN A 43 6.622 -3.077 7.635 1.00 74.40 H new ATOM 0 HB3 ASN A 43 7.564 -2.842 6.176 1.00 74.40 H new ATOM 0 HD21 ASN A 43 10.018 -1.496 8.363 1.00 44.52 H new ATOM 0 HD22 ASN A 43 9.527 -2.870 7.368 1.00 44.52 H new ATOM 677 N LYS A 44 6.889 0.718 5.782 1.00 31.24 N ATOM 678 CA LYS A 44 7.313 1.803 4.878 1.00 3.13 C ATOM 679 C LYS A 44 8.538 1.447 4.011 1.00 73.01 C ATOM 680 O LYS A 44 8.813 2.123 3.019 1.00 72.42 O ATOM 681 CB LYS A 44 7.620 3.078 5.680 1.00 21.24 C ATOM 682 CG LYS A 44 8.733 2.913 6.717 1.00 62.12 C ATOM 683 CD LYS A 44 9.181 4.260 7.283 1.00 71.42 C ATOM 684 CE LYS A 44 10.251 4.103 8.358 1.00 30.24 C ATOM 685 NZ LYS A 44 9.727 3.438 9.580 1.00 52.43 N ATOM 0 H LYS A 44 6.921 0.968 6.770 1.00 31.24 H new ATOM 0 HA LYS A 44 6.476 1.966 4.199 1.00 3.13 H new ATOM 0 HB2 LYS A 44 7.899 3.872 4.987 1.00 21.24 H new ATOM 0 HB3 LYS A 44 6.711 3.403 6.187 1.00 21.24 H new ATOM 0 HG2 LYS A 44 8.383 2.275 7.529 1.00 62.12 H new ATOM 0 HG3 LYS A 44 9.584 2.409 6.260 1.00 62.12 H new ATOM 0 HD2 LYS A 44 9.568 4.882 6.475 1.00 71.42 H new ATOM 0 HD3 LYS A 44 8.320 4.781 7.702 1.00 71.42 H new ATOM 0 HE2 LYS A 44 11.082 3.522 7.959 1.00 30.24 H new ATOM 0 HE3 LYS A 44 10.646 5.084 8.621 1.00 30.24 H new ATOM 0 HZ1 LYS A 44 10.440 3.489 10.336 1.00 52.43 H new ATOM 0 HZ2 LYS A 44 8.858 3.918 9.891 1.00 52.43 H new ATOM 0 HZ3 LYS A 44 9.516 2.442 9.370 1.00 52.43 H new ATOM 699 N ASP A 45 9.276 0.405 4.380 1.00 25.33 N ATOM 700 CA ASP A 45 10.506 0.050 3.661 1.00 64.22 C ATOM 701 C ASP A 45 10.224 -0.806 2.411 1.00 22.12 C ATOM 702 O ASP A 45 11.009 -0.805 1.458 1.00 15.03 O ATOM 703 CB ASP A 45 11.481 -0.688 4.595 1.00 32.31 C ATOM 704 CG ASP A 45 10.932 -2.003 5.132 1.00 50.44 C ATOM 705 OD1 ASP A 45 9.709 -2.231 5.066 1.00 21.10 O ATOM 706 OD2 ASP A 45 11.733 -2.820 5.634 1.00 62.31 O ATOM 0 H ASP A 45 9.051 -0.207 5.165 1.00 25.33 H new ATOM 0 HA ASP A 45 10.961 0.982 3.326 1.00 64.22 H new ATOM 0 HB2 ASP A 45 12.409 -0.884 4.057 1.00 32.31 H new ATOM 0 HB3 ASP A 45 11.730 -0.038 5.434 1.00 32.31 H new ATOM 711 N GLN A 46 9.107 -1.530 2.421 1.00 33.21 N ATOM 712 CA GLN A 46 8.765 -2.448 1.325 1.00 53.32 C ATOM 713 C GLN A 46 8.226 -1.707 0.089 1.00 44.01 C ATOM 714 O GLN A 46 8.379 -2.177 -1.041 1.00 50.13 O ATOM 715 CB GLN A 46 7.722 -3.476 1.798 1.00 73.44 C ATOM 716 CG GLN A 46 8.122 -4.258 3.052 1.00 64.31 C ATOM 717 CD GLN A 46 9.334 -5.160 2.854 1.00 13.12 C ATOM 718 OE1 GLN A 46 10.214 -4.883 2.046 1.00 63.13 O ATOM 719 NE2 GLN A 46 9.399 -6.248 3.596 1.00 3.12 N ATOM 0 H GLN A 46 8.420 -1.502 3.174 1.00 33.21 H new ATOM 0 HA GLN A 46 9.686 -2.955 1.036 1.00 53.32 H new ATOM 0 HB2 GLN A 46 6.783 -2.958 1.993 1.00 73.44 H new ATOM 0 HB3 GLN A 46 7.535 -4.183 0.989 1.00 73.44 H new ATOM 0 HG2 GLN A 46 8.333 -3.553 3.856 1.00 64.31 H new ATOM 0 HG3 GLN A 46 7.277 -4.866 3.374 1.00 64.31 H new ATOM 0 HE21 GLN A 46 8.654 -6.457 4.261 1.00 3.12 H new ATOM 0 HE22 GLN A 46 10.194 -6.881 3.505 1.00 3.12 H new ATOM 728 N VAL A 47 7.602 -0.550 0.303 1.00 0.53 N ATOM 729 CA VAL A 47 6.990 0.211 -0.796 1.00 31.53 C ATOM 730 C VAL A 47 8.045 0.913 -1.676 1.00 40.23 C ATOM 731 O VAL A 47 8.765 1.806 -1.228 1.00 11.25 O ATOM 732 CB VAL A 47 5.964 1.248 -0.261 1.00 23.13 C ATOM 733 CG1 VAL A 47 6.599 2.196 0.755 1.00 63.43 C ATOM 734 CG2 VAL A 47 5.335 2.032 -1.414 1.00 73.30 C ATOM 0 H VAL A 47 7.505 -0.117 1.221 1.00 0.53 H new ATOM 0 HA VAL A 47 6.464 -0.512 -1.419 1.00 31.53 H new ATOM 0 HB VAL A 47 5.176 0.696 0.252 1.00 23.13 H new ATOM 0 HG11 VAL A 47 5.851 2.907 1.107 1.00 63.43 H new ATOM 0 HG12 VAL A 47 6.980 1.622 1.600 1.00 63.43 H new ATOM 0 HG13 VAL A 47 7.420 2.737 0.284 1.00 63.43 H new ATOM 0 HG21 VAL A 47 4.620 2.752 -1.017 1.00 73.30 H new ATOM 0 HG22 VAL A 47 6.115 2.560 -1.963 1.00 73.30 H new ATOM 0 HG23 VAL A 47 4.822 1.343 -2.085 1.00 73.30 H new ATOM 744 N ARG A 48 8.146 0.473 -2.928 1.00 42.32 N ATOM 745 CA ARG A 48 9.065 1.076 -3.900 1.00 52.10 C ATOM 746 C ARG A 48 8.432 2.318 -4.556 1.00 23.44 C ATOM 747 O ARG A 48 8.915 3.442 -4.401 1.00 73.41 O ATOM 748 CB ARG A 48 9.435 0.041 -4.976 1.00 13.40 C ATOM 749 CG ARG A 48 10.682 0.384 -5.784 1.00 45.31 C ATOM 750 CD ARG A 48 10.886 -0.596 -6.936 1.00 32.52 C ATOM 751 NE ARG A 48 12.240 -0.536 -7.485 1.00 32.25 N ATOM 752 CZ ARG A 48 12.524 -0.451 -8.757 1.00 65.52 C ATOM 753 NH1 ARG A 48 11.593 -0.282 -9.639 1.00 71.02 N ATOM 754 NH2 ARG A 48 13.752 -0.512 -9.141 1.00 33.03 N ATOM 0 H ARG A 48 7.600 -0.305 -3.299 1.00 42.32 H new ATOM 0 HA ARG A 48 9.967 1.391 -3.376 1.00 52.10 H new ATOM 0 HB2 ARG A 48 9.584 -0.926 -4.495 1.00 13.40 H new ATOM 0 HB3 ARG A 48 8.594 -0.069 -5.660 1.00 13.40 H new ATOM 0 HG2 ARG A 48 10.595 1.397 -6.177 1.00 45.31 H new ATOM 0 HG3 ARG A 48 11.555 0.369 -5.132 1.00 45.31 H new ATOM 0 HD2 ARG A 48 10.682 -1.609 -6.588 1.00 32.52 H new ATOM 0 HD3 ARG A 48 10.167 -0.379 -7.726 1.00 32.52 H new ATOM 0 HE ARG A 48 13.019 -0.562 -6.827 1.00 32.25 H new ATOM 0 HH11 ARG A 48 10.619 -0.213 -9.345 1.00 71.02 H new ATOM 0 HH12 ARG A 48 11.833 -0.218 -10.628 1.00 71.02 H new ATOM 0 HH21 ARG A 48 14.496 -0.626 -8.453 1.00 33.03 H new ATOM 0 HH22 ARG A 48 13.980 -0.446 -10.133 1.00 33.03 H new ATOM 768 N THR A 49 7.338 2.093 -5.291 1.00 32.20 N ATOM 769 CA THR A 49 6.647 3.163 -6.034 1.00 12.52 C ATOM 770 C THR A 49 5.127 3.122 -5.809 1.00 11.41 C ATOM 771 O THR A 49 4.549 2.059 -5.572 1.00 75.52 O ATOM 772 CB THR A 49 6.919 3.065 -7.558 1.00 52.52 C ATOM 773 OG1 THR A 49 6.490 1.791 -8.059 1.00 53.42 O ATOM 774 CG2 THR A 49 8.400 3.255 -7.868 1.00 44.35 C ATOM 0 H THR A 49 6.906 1.174 -5.390 1.00 32.20 H new ATOM 0 HA THR A 49 7.045 4.103 -5.651 1.00 12.52 H new ATOM 0 HB THR A 49 6.355 3.860 -8.046 1.00 52.52 H new ATOM 0 HG1 THR A 49 6.665 1.742 -9.022 1.00 53.42 H new ATOM 0 HG21 THR A 49 8.559 3.181 -8.944 1.00 44.35 H new ATOM 0 HG22 THR A 49 8.721 4.237 -7.520 1.00 44.35 H new ATOM 0 HG23 THR A 49 8.980 2.483 -7.362 1.00 44.35 H new ATOM 782 N VAL A 50 4.485 4.289 -5.899 1.00 72.13 N ATOM 783 CA VAL A 50 3.033 4.406 -5.693 1.00 33.21 C ATOM 784 C VAL A 50 2.362 5.151 -6.864 1.00 63.34 C ATOM 785 O VAL A 50 2.656 6.322 -7.113 1.00 12.31 O ATOM 786 CB VAL A 50 2.720 5.155 -4.368 1.00 33.24 C ATOM 787 CG1 VAL A 50 1.214 5.277 -4.147 1.00 41.25 C ATOM 788 CG2 VAL A 50 3.381 4.461 -3.178 1.00 24.21 C ATOM 0 H VAL A 50 4.947 5.172 -6.114 1.00 72.13 H new ATOM 0 HA VAL A 50 2.633 3.394 -5.639 1.00 33.21 H new ATOM 0 HB VAL A 50 3.133 6.160 -4.451 1.00 33.24 H new ATOM 0 HG11 VAL A 50 1.025 5.805 -3.212 1.00 41.25 H new ATOM 0 HG12 VAL A 50 0.769 5.831 -4.973 1.00 41.25 H new ATOM 0 HG13 VAL A 50 0.772 4.282 -4.097 1.00 41.25 H new ATOM 0 HG21 VAL A 50 3.146 5.005 -2.263 1.00 24.21 H new ATOM 0 HG22 VAL A 50 3.008 3.440 -3.099 1.00 24.21 H new ATOM 0 HG23 VAL A 50 4.461 4.442 -3.322 1.00 24.21 H new ATOM 798 N LYS A 51 1.458 4.471 -7.577 1.00 72.12 N ATOM 799 CA LYS A 51 0.766 5.068 -8.734 1.00 21.31 C ATOM 800 C LYS A 51 -0.763 4.930 -8.621 1.00 24.32 C ATOM 801 O LYS A 51 -1.279 3.856 -8.304 1.00 45.51 O ATOM 802 CB LYS A 51 1.235 4.397 -10.034 1.00 23.31 C ATOM 803 CG LYS A 51 2.723 4.552 -10.324 1.00 53.31 C ATOM 804 CD LYS A 51 3.125 3.816 -11.601 1.00 55.03 C ATOM 805 CE LYS A 51 4.584 4.062 -11.962 1.00 74.15 C ATOM 806 NZ LYS A 51 4.858 5.503 -12.210 1.00 5.12 N ATOM 0 H LYS A 51 1.186 3.508 -7.377 1.00 72.12 H new ATOM 0 HA LYS A 51 1.015 6.129 -8.748 1.00 21.31 H new ATOM 0 HB2 LYS A 51 0.996 3.335 -9.986 1.00 23.31 H new ATOM 0 HB3 LYS A 51 0.670 4.814 -10.868 1.00 23.31 H new ATOM 0 HG2 LYS A 51 2.968 5.610 -10.420 1.00 53.31 H new ATOM 0 HG3 LYS A 51 3.300 4.167 -9.484 1.00 53.31 H new ATOM 0 HD2 LYS A 51 2.958 2.747 -11.472 1.00 55.03 H new ATOM 0 HD3 LYS A 51 2.488 4.141 -12.423 1.00 55.03 H new ATOM 0 HE2 LYS A 51 5.223 3.705 -11.155 1.00 74.15 H new ATOM 0 HE3 LYS A 51 4.840 3.485 -12.851 1.00 74.15 H new ATOM 0 HZ1 LYS A 51 5.766 5.603 -12.707 1.00 5.12 H new ATOM 0 HZ2 LYS A 51 4.097 5.906 -12.794 1.00 5.12 H new ATOM 0 HZ3 LYS A 51 4.903 6.009 -11.303 1.00 5.12 H new ATOM 820 N ASP A 52 -1.486 6.018 -8.891 1.00 43.42 N ATOM 821 CA ASP A 52 -2.953 5.983 -8.922 1.00 11.23 C ATOM 822 C ASP A 52 -3.462 5.504 -10.291 1.00 2.13 C ATOM 823 O ASP A 52 -3.092 6.052 -11.335 1.00 61.00 O ATOM 824 CB ASP A 52 -3.529 7.365 -8.597 1.00 42.11 C ATOM 825 CG ASP A 52 -3.268 7.771 -7.159 1.00 60.50 C ATOM 826 OD1 ASP A 52 -3.887 7.178 -6.254 1.00 45.44 O ATOM 827 OD2 ASP A 52 -2.441 8.677 -6.928 1.00 75.41 O ATOM 0 H ASP A 52 -1.083 6.933 -9.091 1.00 43.42 H new ATOM 0 HA ASP A 52 -3.290 5.275 -8.165 1.00 11.23 H new ATOM 0 HB2 ASP A 52 -3.092 8.106 -9.267 1.00 42.11 H new ATOM 0 HB3 ASP A 52 -4.603 7.362 -8.783 1.00 42.11 H new