USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=13 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 Single : A 3 SER OG : rot -36:sc= 0.0438 USER MOD Single : A 5 THR OG1 : rot -80:sc= 0.871 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.0227 X(o=-0.023,f=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 THR OG1 : rot 30:sc= 0.274 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -107:sc= -0.884 (180deg=-4.75!) USER MOD Single : A 34 GLN :FLIP amide:sc= -0.228 F(o=-1,f=-0.23) USER MOD Single : A 38 LYS NZ :NH3+ -151:sc= 0.662 (180deg=0.25) USER MOD Single : A 39 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.24 USER MOD Single : A 43 ASN : amide:sc= -0.645 K(o=-0.64,f=-1.4!) USER MOD Single : A 44 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0154) USER MOD Single : A 46 GLN : amide:sc= -0.0316 K(o=-0.032,f=-0.56) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 30 N SER A 3 -10.511 5.203 -5.384 1.00 73.33 N ATOM 31 CA SER A 3 -9.830 5.196 -6.688 1.00 60.54 C ATOM 32 C SER A 3 -8.954 3.947 -6.837 1.00 65.54 C ATOM 33 O SER A 3 -8.337 3.507 -5.870 1.00 31.11 O ATOM 34 CB SER A 3 -8.948 6.445 -6.837 1.00 24.25 C ATOM 35 OG SER A 3 -7.956 6.501 -5.813 1.00 3.34 O ATOM 0 HA SER A 3 -10.595 5.193 -7.464 1.00 60.54 H new ATOM 0 HB2 SER A 3 -8.466 6.438 -7.814 1.00 24.25 H new ATOM 0 HB3 SER A 3 -9.569 7.340 -6.794 1.00 24.25 H new ATOM 0 HG SER A 3 -8.329 6.152 -4.977 1.00 3.34 H new ATOM 41 N PRO A 4 -8.880 3.356 -8.046 1.00 11.23 N ATOM 42 CA PRO A 4 -8.003 2.202 -8.289 1.00 65.04 C ATOM 43 C PRO A 4 -6.516 2.586 -8.179 1.00 10.03 C ATOM 44 O PRO A 4 -5.990 3.347 -8.996 1.00 32.23 O ATOM 45 CB PRO A 4 -8.363 1.776 -9.722 1.00 44.44 C ATOM 46 CG PRO A 4 -8.932 3.000 -10.357 1.00 2.14 C ATOM 47 CD PRO A 4 -9.630 3.752 -9.254 1.00 3.04 C ATOM 0 HA PRO A 4 -8.145 1.406 -7.558 1.00 65.04 H new ATOM 0 HB2 PRO A 4 -7.484 1.424 -10.262 1.00 44.44 H new ATOM 0 HB3 PRO A 4 -9.085 0.960 -9.721 1.00 44.44 H new ATOM 0 HG2 PRO A 4 -8.147 3.607 -10.807 1.00 2.14 H new ATOM 0 HG3 PRO A 4 -9.629 2.739 -11.153 1.00 2.14 H new ATOM 0 HD2 PRO A 4 -9.593 4.829 -9.415 1.00 3.04 H new ATOM 0 HD3 PRO A 4 -10.682 3.477 -9.183 1.00 3.04 H new ATOM 55 N THR A 5 -5.840 2.039 -7.176 1.00 0.21 N ATOM 56 CA THR A 5 -4.444 2.398 -6.887 1.00 52.14 C ATOM 57 C THR A 5 -3.553 1.151 -6.813 1.00 4.51 C ATOM 58 O THR A 5 -4.014 0.072 -6.450 1.00 52.42 O ATOM 59 CB THR A 5 -4.342 3.188 -5.551 1.00 41.15 C ATOM 60 OG1 THR A 5 -5.178 4.356 -5.600 1.00 33.55 O ATOM 61 CG2 THR A 5 -2.905 3.614 -5.253 1.00 10.42 C ATOM 0 H THR A 5 -6.232 1.342 -6.543 1.00 0.21 H new ATOM 0 HA THR A 5 -4.095 3.029 -7.704 1.00 52.14 H new ATOM 0 HB THR A 5 -4.676 2.523 -4.755 1.00 41.15 H new ATOM 0 HG1 THR A 5 -4.720 5.065 -6.098 1.00 33.55 H new ATOM 0 HG21 THR A 5 -2.876 4.163 -4.312 1.00 10.42 H new ATOM 0 HG22 THR A 5 -2.272 2.730 -5.177 1.00 10.42 H new ATOM 0 HG23 THR A 5 -2.541 4.253 -6.057 1.00 10.42 H new ATOM 69 N VAL A 6 -2.279 1.298 -7.174 1.00 2.31 N ATOM 70 CA VAL A 6 -1.329 0.181 -7.146 1.00 13.43 C ATOM 71 C VAL A 6 -0.036 0.543 -6.389 1.00 64.44 C ATOM 72 O VAL A 6 0.588 1.578 -6.639 1.00 13.54 O ATOM 73 CB VAL A 6 -0.982 -0.296 -8.581 1.00 33.10 C ATOM 74 CG1 VAL A 6 -0.341 0.827 -9.397 1.00 11.51 C ATOM 75 CG2 VAL A 6 -0.080 -1.529 -8.544 1.00 22.23 C ATOM 0 H VAL A 6 -1.878 2.181 -7.490 1.00 2.31 H new ATOM 0 HA VAL A 6 -1.819 -0.633 -6.611 1.00 13.43 H new ATOM 0 HB VAL A 6 -1.914 -0.575 -9.074 1.00 33.10 H new ATOM 0 HG11 VAL A 6 -0.109 0.463 -10.398 1.00 11.51 H new ATOM 0 HG12 VAL A 6 -1.033 1.666 -9.468 1.00 11.51 H new ATOM 0 HG13 VAL A 6 0.577 1.154 -8.908 1.00 11.51 H new ATOM 0 HG21 VAL A 6 0.149 -1.843 -9.562 1.00 22.23 H new ATOM 0 HG22 VAL A 6 0.846 -1.287 -8.023 1.00 22.23 H new ATOM 0 HG23 VAL A 6 -0.590 -2.338 -8.021 1.00 22.23 H new ATOM 85 N ILE A 7 0.348 -0.314 -5.446 1.00 74.22 N ATOM 86 CA ILE A 7 1.563 -0.116 -4.650 1.00 53.55 C ATOM 87 C ILE A 7 2.654 -1.122 -5.056 1.00 74.52 C ATOM 88 O ILE A 7 2.529 -2.323 -4.809 1.00 53.52 O ATOM 89 CB ILE A 7 1.264 -0.264 -3.133 1.00 61.20 C ATOM 90 CG1 ILE A 7 0.190 0.751 -2.697 1.00 10.30 C ATOM 91 CG2 ILE A 7 2.538 -0.086 -2.306 1.00 74.12 C ATOM 92 CD1 ILE A 7 -0.185 0.661 -1.230 1.00 14.21 C ATOM 0 H ILE A 7 -0.169 -1.161 -5.211 1.00 74.22 H new ATOM 0 HA ILE A 7 1.920 0.895 -4.844 1.00 53.55 H new ATOM 0 HB ILE A 7 0.884 -1.270 -2.956 1.00 61.20 H new ATOM 0 HG12 ILE A 7 0.550 1.758 -2.908 1.00 10.30 H new ATOM 0 HG13 ILE A 7 -0.705 0.599 -3.300 1.00 10.30 H new ATOM 0 HG21 ILE A 7 2.303 -0.194 -1.247 1.00 74.12 H new ATOM 0 HG22 ILE A 7 3.268 -0.843 -2.595 1.00 74.12 H new ATOM 0 HG23 ILE A 7 2.953 0.906 -2.486 1.00 74.12 H new ATOM 0 HD11 ILE A 7 -0.946 1.408 -1.002 1.00 14.21 H new ATOM 0 HD12 ILE A 7 -0.576 -0.333 -1.015 1.00 14.21 H new ATOM 0 HD13 ILE A 7 0.698 0.844 -0.617 1.00 14.21 H new ATOM 104 N THR A 8 3.717 -0.631 -5.692 1.00 61.41 N ATOM 105 CA THR A 8 4.825 -1.493 -6.124 1.00 14.25 C ATOM 106 C THR A 8 5.890 -1.628 -5.022 1.00 4.42 C ATOM 107 O THR A 8 6.502 -0.640 -4.613 1.00 53.02 O ATOM 108 CB THR A 8 5.512 -0.956 -7.406 1.00 31.43 C ATOM 109 OG1 THR A 8 4.541 -0.693 -8.435 1.00 35.43 O ATOM 110 CG2 THR A 8 6.541 -1.958 -7.927 1.00 10.23 C ATOM 0 H THR A 8 3.838 0.356 -5.921 1.00 61.41 H new ATOM 0 HA THR A 8 4.386 -2.468 -6.336 1.00 14.25 H new ATOM 0 HB THR A 8 6.017 -0.026 -7.146 1.00 31.43 H new ATOM 0 HG1 THR A 8 4.995 -0.354 -9.234 1.00 35.43 H new ATOM 0 HG21 THR A 8 7.011 -1.562 -8.827 1.00 10.23 H new ATOM 0 HG22 THR A 8 7.301 -2.128 -7.165 1.00 10.23 H new ATOM 0 HG23 THR A 8 6.045 -2.900 -8.161 1.00 10.23 H new ATOM 118 N LEU A 9 6.107 -2.853 -4.547 1.00 44.21 N ATOM 119 CA LEU A 9 7.112 -3.122 -3.506 1.00 3.43 C ATOM 120 C LEU A 9 8.516 -3.313 -4.110 1.00 61.31 C ATOM 121 O LEU A 9 8.669 -3.431 -5.329 1.00 31.14 O ATOM 122 CB LEU A 9 6.715 -4.370 -2.702 1.00 53.13 C ATOM 123 CG LEU A 9 5.287 -4.350 -2.130 1.00 4.44 C ATOM 124 CD1 LEU A 9 4.991 -5.634 -1.356 1.00 25.13 C ATOM 125 CD2 LEU A 9 5.071 -3.115 -1.255 1.00 25.20 C ATOM 0 H LEU A 9 5.602 -3.681 -4.864 1.00 44.21 H new ATOM 0 HA LEU A 9 7.146 -2.257 -2.844 1.00 3.43 H new ATOM 0 HB2 LEU A 9 6.821 -5.245 -3.343 1.00 53.13 H new ATOM 0 HB3 LEU A 9 7.418 -4.491 -1.878 1.00 53.13 H new ATOM 0 HG LEU A 9 4.587 -4.296 -2.964 1.00 4.44 H new ATOM 0 HD11 LEU A 9 3.976 -5.595 -0.962 1.00 25.13 H new ATOM 0 HD12 LEU A 9 5.089 -6.491 -2.022 1.00 25.13 H new ATOM 0 HD13 LEU A 9 5.697 -5.733 -0.531 1.00 25.13 H new ATOM 0 HD21 LEU A 9 4.055 -3.121 -0.861 1.00 25.20 H new ATOM 0 HD22 LEU A 9 5.781 -3.126 -0.428 1.00 25.20 H new ATOM 0 HD23 LEU A 9 5.223 -2.215 -1.851 1.00 25.20 H new ATOM 137 N ASN A 10 9.535 -3.360 -3.249 1.00 51.00 N ATOM 138 CA ASN A 10 10.928 -3.519 -3.698 1.00 12.43 C ATOM 139 C ASN A 10 11.140 -4.857 -4.437 1.00 32.04 C ATOM 140 O ASN A 10 11.965 -4.953 -5.345 1.00 4.43 O ATOM 141 CB ASN A 10 11.888 -3.409 -2.503 1.00 74.44 C ATOM 142 CG ASN A 10 13.350 -3.465 -2.920 1.00 42.11 C ATOM 143 OD1 ASN A 10 13.960 -2.446 -3.234 1.00 1.45 O ATOM 144 ND2 ASN A 10 13.924 -4.651 -2.925 1.00 14.00 N ATOM 0 H ASN A 10 9.426 -3.291 -2.237 1.00 51.00 H new ATOM 0 HA ASN A 10 11.143 -2.716 -4.403 1.00 12.43 H new ATOM 0 HB2 ASN A 10 11.700 -2.474 -1.976 1.00 74.44 H new ATOM 0 HB3 ASN A 10 11.683 -4.217 -1.801 1.00 74.44 H new ATOM 0 HD21 ASN A 10 14.903 -4.742 -3.195 1.00 14.00 H new ATOM 0 HD22 ASN A 10 13.389 -5.478 -2.659 1.00 14.00 H new ATOM 151 N ASP A 11 10.384 -5.882 -4.048 1.00 52.41 N ATOM 152 CA ASP A 11 10.430 -7.186 -4.726 1.00 33.11 C ATOM 153 C ASP A 11 9.943 -7.095 -6.187 1.00 24.22 C ATOM 154 O ASP A 11 10.264 -7.950 -7.013 1.00 70.55 O ATOM 155 CB ASP A 11 9.554 -8.190 -3.967 1.00 61.14 C ATOM 156 CG ASP A 11 10.032 -8.435 -2.549 1.00 23.41 C ATOM 157 OD1 ASP A 11 9.795 -7.569 -1.679 1.00 33.43 O ATOM 158 OD2 ASP A 11 10.641 -9.494 -2.298 1.00 23.04 O ATOM 0 H ASP A 11 9.730 -5.839 -3.266 1.00 52.41 H new ATOM 0 HA ASP A 11 11.469 -7.515 -4.736 1.00 33.11 H new ATOM 0 HB2 ASP A 11 8.528 -7.823 -3.941 1.00 61.14 H new ATOM 0 HB3 ASP A 11 9.540 -9.136 -4.509 1.00 61.14 H new ATOM 163 N GLY A 12 9.179 -6.051 -6.497 1.00 33.14 N ATOM 164 CA GLY A 12 8.489 -5.972 -7.782 1.00 14.32 C ATOM 165 C GLY A 12 7.033 -6.415 -7.664 1.00 34.40 C ATOM 166 O GLY A 12 6.249 -6.300 -8.610 1.00 35.23 O ATOM 0 H GLY A 12 9.022 -5.253 -5.881 1.00 33.14 H new ATOM 0 HA2 GLY A 12 8.530 -4.949 -8.156 1.00 14.32 H new ATOM 0 HA3 GLY A 12 9.003 -6.598 -8.511 1.00 14.32 H new ATOM 170 N ARG A 13 6.688 -6.936 -6.489 1.00 72.23 N ATOM 171 CA ARG A 13 5.319 -7.341 -6.169 1.00 30.13 C ATOM 172 C ARG A 13 4.404 -6.114 -6.021 1.00 51.13 C ATOM 173 O ARG A 13 4.692 -5.208 -5.240 1.00 44.35 O ATOM 174 CB ARG A 13 5.324 -8.154 -4.870 1.00 2.51 C ATOM 175 CG ARG A 13 3.963 -8.712 -4.470 1.00 11.23 C ATOM 176 CD ARG A 13 4.051 -9.508 -3.174 1.00 10.41 C ATOM 177 NE ARG A 13 2.777 -10.117 -2.810 1.00 71.50 N ATOM 178 CZ ARG A 13 2.664 -11.168 -2.046 1.00 24.00 C ATOM 179 NH1 ARG A 13 3.719 -11.782 -1.607 1.00 54.10 N ATOM 180 NH2 ARG A 13 1.495 -11.625 -1.737 1.00 22.04 N ATOM 0 H ARG A 13 7.351 -7.090 -5.729 1.00 72.23 H new ATOM 0 HA ARG A 13 4.932 -7.953 -6.984 1.00 30.13 H new ATOM 0 HB2 ARG A 13 6.025 -8.982 -4.977 1.00 2.51 H new ATOM 0 HB3 ARG A 13 5.696 -7.523 -4.063 1.00 2.51 H new ATOM 0 HG2 ARG A 13 3.253 -7.894 -4.349 1.00 11.23 H new ATOM 0 HG3 ARG A 13 3.581 -9.351 -5.266 1.00 11.23 H new ATOM 0 HD2 ARG A 13 4.806 -10.287 -3.279 1.00 10.41 H new ATOM 0 HD3 ARG A 13 4.380 -8.851 -2.369 1.00 10.41 H new ATOM 0 HE ARG A 13 1.923 -9.696 -3.175 1.00 71.50 H new ATOM 0 HH11 ARG A 13 4.648 -11.444 -1.859 1.00 54.10 H new ATOM 0 HH12 ARG A 13 3.620 -12.603 -1.010 1.00 54.10 H new ATOM 0 HH21 ARG A 13 0.657 -11.163 -2.091 1.00 22.04 H new ATOM 0 HH22 ARG A 13 1.410 -12.447 -1.139 1.00 22.04 H new ATOM 194 N GLU A 14 3.312 -6.088 -6.776 1.00 71.10 N ATOM 195 CA GLU A 14 2.386 -4.950 -6.758 1.00 34.12 C ATOM 196 C GLU A 14 1.050 -5.314 -6.089 1.00 3.42 C ATOM 197 O GLU A 14 0.438 -6.336 -6.406 1.00 2.34 O ATOM 198 CB GLU A 14 2.143 -4.453 -8.190 1.00 64.23 C ATOM 199 CG GLU A 14 3.414 -4.000 -8.902 1.00 72.21 C ATOM 200 CD GLU A 14 3.159 -3.515 -10.318 1.00 60.51 C ATOM 201 OE1 GLU A 14 2.835 -2.325 -10.493 1.00 53.43 O ATOM 202 OE2 GLU A 14 3.292 -4.325 -11.264 1.00 4.44 O ATOM 0 H GLU A 14 3.042 -6.840 -7.410 1.00 71.10 H new ATOM 0 HA GLU A 14 2.843 -4.155 -6.169 1.00 34.12 H new ATOM 0 HB2 GLU A 14 1.677 -5.251 -8.768 1.00 64.23 H new ATOM 0 HB3 GLU A 14 1.436 -3.624 -8.163 1.00 64.23 H new ATOM 0 HG2 GLU A 14 3.880 -3.199 -8.328 1.00 72.21 H new ATOM 0 HG3 GLU A 14 4.123 -4.827 -8.929 1.00 72.21 H new ATOM 209 N ILE A 15 0.611 -4.473 -5.155 1.00 31.15 N ATOM 210 CA ILE A 15 -0.662 -4.674 -4.457 1.00 61.13 C ATOM 211 C ILE A 15 -1.683 -3.603 -4.868 1.00 31.21 C ATOM 212 O ILE A 15 -1.413 -2.408 -4.772 1.00 21.24 O ATOM 213 CB ILE A 15 -0.469 -4.632 -2.921 1.00 70.51 C ATOM 214 CG1 ILE A 15 0.615 -5.635 -2.483 1.00 65.32 C ATOM 215 CG2 ILE A 15 -1.794 -4.922 -2.213 1.00 22.51 C ATOM 216 CD1 ILE A 15 0.898 -5.623 -0.995 1.00 11.03 C ATOM 0 H ILE A 15 1.120 -3.640 -4.861 1.00 31.15 H new ATOM 0 HA ILE A 15 -1.037 -5.658 -4.740 1.00 61.13 H new ATOM 0 HB ILE A 15 -0.138 -3.632 -2.639 1.00 70.51 H new ATOM 0 HG12 ILE A 15 0.307 -6.639 -2.776 1.00 65.32 H new ATOM 0 HG13 ILE A 15 1.538 -5.415 -3.020 1.00 65.32 H new ATOM 0 HG21 ILE A 15 -1.645 -4.889 -1.134 1.00 22.51 H new ATOM 0 HG22 ILE A 15 -2.532 -4.172 -2.500 1.00 22.51 H new ATOM 0 HG23 ILE A 15 -2.151 -5.911 -2.500 1.00 22.51 H new ATOM 0 HD11 ILE A 15 1.672 -6.356 -0.766 1.00 11.03 H new ATOM 0 HD12 ILE A 15 1.238 -4.631 -0.697 1.00 11.03 H new ATOM 0 HD13 ILE A 15 -0.012 -5.874 -0.450 1.00 11.03 H new ATOM 228 N GLN A 16 -2.856 -4.032 -5.326 1.00 61.32 N ATOM 229 CA GLN A 16 -3.885 -3.098 -5.798 1.00 33.33 C ATOM 230 C GLN A 16 -4.926 -2.791 -4.707 1.00 51.23 C ATOM 231 O GLN A 16 -5.496 -3.700 -4.101 1.00 62.00 O ATOM 232 CB GLN A 16 -4.585 -3.667 -7.037 1.00 43.23 C ATOM 233 CG GLN A 16 -3.638 -4.007 -8.182 1.00 42.11 C ATOM 234 CD GLN A 16 -4.370 -4.485 -9.424 1.00 31.31 C ATOM 235 OE1 GLN A 16 -4.624 -5.673 -9.592 1.00 40.12 O ATOM 236 NE2 GLN A 16 -4.708 -3.567 -10.306 1.00 10.54 N ATOM 0 H GLN A 16 -3.121 -5.015 -5.382 1.00 61.32 H new ATOM 0 HA GLN A 16 -3.386 -2.164 -6.055 1.00 33.33 H new ATOM 0 HB2 GLN A 16 -5.132 -4.566 -6.752 1.00 43.23 H new ATOM 0 HB3 GLN A 16 -5.321 -2.945 -7.390 1.00 43.23 H new ATOM 0 HG2 GLN A 16 -3.044 -3.127 -8.431 1.00 42.11 H new ATOM 0 HG3 GLN A 16 -2.942 -4.779 -7.855 1.00 42.11 H new ATOM 0 HE21 GLN A 16 -4.481 -2.587 -10.135 1.00 10.54 H new ATOM 0 HE22 GLN A 16 -5.196 -3.836 -11.160 1.00 10.54 H new ATOM 245 N ALA A 17 -5.179 -1.503 -4.484 1.00 32.44 N ATOM 246 CA ALA A 17 -6.150 -1.052 -3.479 1.00 11.52 C ATOM 247 C ALA A 17 -7.287 -0.235 -4.120 1.00 63.22 C ATOM 248 O ALA A 17 -7.157 0.252 -5.245 1.00 54.25 O ATOM 249 CB ALA A 17 -5.444 -0.224 -2.409 1.00 54.24 C ATOM 0 H ALA A 17 -4.722 -0.744 -4.989 1.00 32.44 H new ATOM 0 HA ALA A 17 -6.594 -1.935 -3.019 1.00 11.52 H new ATOM 0 HB1 ALA A 17 -6.171 0.107 -1.667 1.00 54.24 H new ATOM 0 HB2 ALA A 17 -4.681 -0.832 -1.923 1.00 54.24 H new ATOM 0 HB3 ALA A 17 -4.976 0.645 -2.871 1.00 54.24 H new ATOM 255 N VAL A 18 -8.399 -0.089 -3.397 1.00 22.31 N ATOM 256 CA VAL A 18 -9.551 0.689 -3.883 1.00 3.14 C ATOM 257 C VAL A 18 -9.552 2.126 -3.332 1.00 61.33 C ATOM 258 O VAL A 18 -10.407 2.940 -3.694 1.00 53.44 O ATOM 259 CB VAL A 18 -10.895 0.003 -3.519 1.00 51.44 C ATOM 260 CG1 VAL A 18 -11.027 -1.343 -4.225 1.00 42.35 C ATOM 261 CG2 VAL A 18 -11.027 -0.166 -2.006 1.00 3.51 C ATOM 0 H VAL A 18 -8.531 -0.498 -2.472 1.00 22.31 H new ATOM 0 HA VAL A 18 -9.452 0.732 -4.968 1.00 3.14 H new ATOM 0 HB VAL A 18 -11.705 0.647 -3.861 1.00 51.44 H new ATOM 0 HG11 VAL A 18 -11.977 -1.804 -3.954 1.00 42.35 H new ATOM 0 HG12 VAL A 18 -10.991 -1.193 -5.304 1.00 42.35 H new ATOM 0 HG13 VAL A 18 -10.208 -1.995 -3.922 1.00 42.35 H new ATOM 0 HG21 VAL A 18 -11.977 -0.649 -1.775 1.00 3.51 H new ATOM 0 HG22 VAL A 18 -10.207 -0.782 -1.636 1.00 3.51 H new ATOM 0 HG23 VAL A 18 -10.991 0.812 -1.526 1.00 3.51 H new ATOM 271 N ASP A 19 -8.594 2.431 -2.457 1.00 51.23 N ATOM 272 CA ASP A 19 -8.470 3.769 -1.865 1.00 60.50 C ATOM 273 C ASP A 19 -7.002 4.169 -1.636 1.00 21.45 C ATOM 274 O ASP A 19 -6.081 3.380 -1.856 1.00 44.15 O ATOM 275 CB ASP A 19 -9.268 3.867 -0.555 1.00 54.44 C ATOM 276 CG ASP A 19 -9.179 2.611 0.301 1.00 40.25 C ATOM 277 OD1 ASP A 19 -8.113 2.356 0.901 1.00 33.24 O ATOM 278 OD2 ASP A 19 -10.193 1.885 0.392 1.00 74.11 O ATOM 0 H ASP A 19 -7.887 1.768 -2.139 1.00 51.23 H new ATOM 0 HA ASP A 19 -8.890 4.474 -2.582 1.00 60.50 H new ATOM 0 HB2 ASP A 19 -8.904 4.717 0.021 1.00 54.44 H new ATOM 0 HB3 ASP A 19 -10.314 4.065 -0.789 1.00 54.44 H new ATOM 283 N THR A 20 -6.801 5.410 -1.199 1.00 12.24 N ATOM 284 CA THR A 20 -5.455 5.970 -1.000 1.00 30.22 C ATOM 285 C THR A 20 -4.818 5.491 0.316 1.00 70.31 C ATOM 286 O THR A 20 -5.432 5.588 1.380 1.00 74.14 O ATOM 287 CB THR A 20 -5.497 7.516 -0.981 1.00 53.54 C ATOM 288 OG1 THR A 20 -6.368 7.970 0.070 1.00 42.15 O ATOM 289 CG2 THR A 20 -5.977 8.074 -2.316 1.00 13.42 C ATOM 0 H THR A 20 -7.557 6.056 -0.973 1.00 12.24 H new ATOM 0 HA THR A 20 -4.852 5.618 -1.837 1.00 30.22 H new ATOM 0 HB THR A 20 -4.484 7.877 -0.802 1.00 53.54 H new ATOM 0 HG1 THR A 20 -6.360 7.322 0.805 1.00 42.15 H new ATOM 0 HG21 THR A 20 -5.995 9.163 -2.270 1.00 13.42 H new ATOM 0 HG22 THR A 20 -5.299 7.756 -3.108 1.00 13.42 H new ATOM 0 HG23 THR A 20 -6.980 7.703 -2.526 1.00 13.42 H new ATOM 297 N PRO A 21 -3.565 4.987 0.265 1.00 41.23 N ATOM 298 CA PRO A 21 -2.860 4.487 1.460 1.00 0.40 C ATOM 299 C PRO A 21 -2.452 5.607 2.439 1.00 72.14 C ATOM 300 O PRO A 21 -1.918 6.643 2.036 1.00 44.54 O ATOM 301 CB PRO A 21 -1.618 3.800 0.872 1.00 23.23 C ATOM 302 CG PRO A 21 -1.376 4.503 -0.423 1.00 24.31 C ATOM 303 CD PRO A 21 -2.740 4.861 -0.957 1.00 31.21 C ATOM 0 HA PRO A 21 -3.494 3.829 2.055 1.00 0.40 H new ATOM 0 HB2 PRO A 21 -0.761 3.892 1.539 1.00 23.23 H new ATOM 0 HB3 PRO A 21 -1.790 2.735 0.719 1.00 23.23 H new ATOM 0 HG2 PRO A 21 -0.767 5.395 -0.276 1.00 24.31 H new ATOM 0 HG3 PRO A 21 -0.838 3.862 -1.122 1.00 24.31 H new ATOM 0 HD2 PRO A 21 -2.718 5.791 -1.524 1.00 31.21 H new ATOM 0 HD3 PRO A 21 -3.125 4.090 -1.624 1.00 31.21 H new ATOM 311 N LYS A 22 -2.712 5.393 3.728 1.00 12.34 N ATOM 312 CA LYS A 22 -2.340 6.358 4.770 1.00 70.32 C ATOM 313 C LYS A 22 -0.970 6.016 5.382 1.00 42.13 C ATOM 314 O LYS A 22 -0.689 4.856 5.681 1.00 54.11 O ATOM 315 CB LYS A 22 -3.403 6.374 5.877 1.00 13.35 C ATOM 316 CG LYS A 22 -3.074 7.324 7.030 1.00 53.32 C ATOM 317 CD LYS A 22 -4.063 7.194 8.186 1.00 44.15 C ATOM 318 CE LYS A 22 -5.484 7.543 7.767 1.00 33.24 C ATOM 319 NZ LYS A 22 -6.432 7.481 8.912 1.00 55.13 N ATOM 0 H LYS A 22 -3.180 4.558 4.080 1.00 12.34 H new ATOM 0 HA LYS A 22 -2.277 7.343 4.306 1.00 70.32 H new ATOM 0 HB2 LYS A 22 -4.362 6.660 5.444 1.00 13.35 H new ATOM 0 HB3 LYS A 22 -3.520 5.365 6.271 1.00 13.35 H new ATOM 0 HG2 LYS A 22 -2.066 7.118 7.391 1.00 53.32 H new ATOM 0 HG3 LYS A 22 -3.078 8.351 6.665 1.00 53.32 H new ATOM 0 HD2 LYS A 22 -4.039 6.174 8.570 1.00 44.15 H new ATOM 0 HD3 LYS A 22 -3.755 7.849 9.001 1.00 44.15 H new ATOM 0 HE2 LYS A 22 -5.500 8.544 7.337 1.00 33.24 H new ATOM 0 HE3 LYS A 22 -5.812 6.856 6.987 1.00 33.24 H new ATOM 0 HZ1 LYS A 22 -7.388 7.725 8.584 1.00 55.13 H new ATOM 0 HZ2 LYS A 22 -6.437 6.519 9.307 1.00 55.13 H new ATOM 0 HZ3 LYS A 22 -6.135 8.155 9.646 1.00 55.13 H new ATOM 333 N TYR A 23 -0.123 7.028 5.567 1.00 1.50 N ATOM 334 CA TYR A 23 1.182 6.840 6.217 1.00 3.41 C ATOM 335 C TYR A 23 1.106 7.172 7.717 1.00 51.33 C ATOM 336 O TYR A 23 0.858 8.319 8.094 1.00 34.42 O ATOM 337 CB TYR A 23 2.248 7.719 5.540 1.00 24.32 C ATOM 338 CG TYR A 23 3.620 7.644 6.195 1.00 2.34 C ATOM 339 CD1 TYR A 23 4.393 6.492 6.102 1.00 1.41 C ATOM 340 CD2 TYR A 23 4.143 8.727 6.897 1.00 72.41 C ATOM 341 CE1 TYR A 23 5.642 6.419 6.687 1.00 0.23 C ATOM 342 CE2 TYR A 23 5.394 8.660 7.487 1.00 43.13 C ATOM 343 CZ TYR A 23 6.140 7.504 7.378 1.00 24.51 C ATOM 344 OH TYR A 23 7.388 7.433 7.957 1.00 51.51 O ATOM 0 H TYR A 23 -0.313 7.987 5.278 1.00 1.50 H new ATOM 0 HA TYR A 23 1.462 5.792 6.110 1.00 3.41 H new ATOM 0 HB2 TYR A 23 2.339 7.422 4.495 1.00 24.32 H new ATOM 0 HB3 TYR A 23 1.909 8.755 5.549 1.00 24.32 H new ATOM 0 HD1 TYR A 23 4.010 5.639 5.562 1.00 1.41 H new ATOM 0 HD2 TYR A 23 3.563 9.634 6.983 1.00 72.41 H new ATOM 0 HE1 TYR A 23 6.227 5.515 6.604 1.00 0.23 H new ATOM 0 HE2 TYR A 23 5.784 9.508 8.030 1.00 43.13 H new ATOM 0 HH TYR A 23 7.590 8.281 8.404 1.00 51.51 H new ATOM 354 N ASP A 24 1.319 6.173 8.571 1.00 25.13 N ATOM 355 CA ASP A 24 1.324 6.390 10.022 1.00 43.31 C ATOM 356 C ASP A 24 2.749 6.254 10.589 1.00 33.31 C ATOM 357 O ASP A 24 3.367 5.193 10.496 1.00 1.23 O ATOM 358 CB ASP A 24 0.380 5.401 10.714 1.00 72.44 C ATOM 359 CG ASP A 24 0.278 5.669 12.204 1.00 3.14 C ATOM 360 OD1 ASP A 24 -0.322 6.693 12.587 1.00 32.21 O ATOM 361 OD2 ASP A 24 0.820 4.877 12.998 1.00 51.23 O ATOM 0 H ASP A 24 1.490 5.208 8.288 1.00 25.13 H new ATOM 0 HA ASP A 24 0.972 7.403 10.216 1.00 43.31 H new ATOM 0 HB2 ASP A 24 -0.610 5.468 10.264 1.00 72.44 H new ATOM 0 HB3 ASP A 24 0.736 4.384 10.551 1.00 72.44 H new ATOM 366 N GLU A 25 3.258 7.330 11.184 1.00 13.22 N ATOM 367 CA GLU A 25 4.626 7.355 11.716 1.00 11.24 C ATOM 368 C GLU A 25 4.757 6.527 13.003 1.00 25.10 C ATOM 369 O GLU A 25 5.728 5.793 13.185 1.00 54.41 O ATOM 370 CB GLU A 25 5.041 8.809 11.985 1.00 51.44 C ATOM 371 CG GLU A 25 6.394 8.961 12.672 1.00 32.15 C ATOM 372 CD GLU A 25 6.744 10.415 12.947 1.00 63.51 C ATOM 373 OE1 GLU A 25 6.030 11.061 13.740 1.00 13.32 O ATOM 374 OE2 GLU A 25 7.736 10.917 12.378 1.00 51.31 O ATOM 0 H GLU A 25 2.744 8.202 11.312 1.00 13.22 H new ATOM 0 HA GLU A 25 5.285 6.908 10.972 1.00 11.24 H new ATOM 0 HB2 GLU A 25 5.065 9.348 11.038 1.00 51.44 H new ATOM 0 HB3 GLU A 25 4.278 9.283 12.602 1.00 51.44 H new ATOM 0 HG2 GLU A 25 6.386 8.408 13.611 1.00 32.15 H new ATOM 0 HG3 GLU A 25 7.168 8.516 12.047 1.00 32.15 H new ATOM 381 N GLU A 26 3.771 6.646 13.886 1.00 23.43 N ATOM 382 CA GLU A 26 3.806 5.986 15.196 1.00 35.15 C ATOM 383 C GLU A 26 3.907 4.453 15.072 1.00 52.33 C ATOM 384 O GLU A 26 4.615 3.804 15.847 1.00 51.14 O ATOM 385 CB GLU A 26 2.564 6.395 15.998 1.00 72.33 C ATOM 386 CG GLU A 26 2.481 7.903 16.237 1.00 61.33 C ATOM 387 CD GLU A 26 1.145 8.353 16.807 1.00 31.23 C ATOM 388 OE1 GLU A 26 0.990 8.379 18.044 1.00 52.33 O ATOM 389 OE2 GLU A 26 0.242 8.696 16.011 1.00 54.52 O ATOM 0 H GLU A 26 2.929 7.197 13.720 1.00 23.43 H new ATOM 0 HA GLU A 26 4.703 6.311 15.722 1.00 35.15 H new ATOM 0 HB2 GLU A 26 1.670 6.066 15.467 1.00 72.33 H new ATOM 0 HB3 GLU A 26 2.572 5.880 16.958 1.00 72.33 H new ATOM 0 HG2 GLU A 26 3.277 8.199 16.920 1.00 61.33 H new ATOM 0 HG3 GLU A 26 2.659 8.423 15.296 1.00 61.33 H new ATOM 396 N SER A 27 3.208 3.876 14.097 1.00 34.44 N ATOM 397 CA SER A 27 3.302 2.431 13.828 1.00 74.14 C ATOM 398 C SER A 27 4.337 2.125 12.732 1.00 0.44 C ATOM 399 O SER A 27 4.923 1.044 12.716 1.00 51.33 O ATOM 400 CB SER A 27 1.931 1.853 13.432 1.00 42.24 C ATOM 401 OG SER A 27 1.020 1.884 14.525 1.00 65.54 O ATOM 0 H SER A 27 2.571 4.379 13.479 1.00 34.44 H new ATOM 0 HA SER A 27 3.632 1.954 14.751 1.00 74.14 H new ATOM 0 HB2 SER A 27 1.521 2.423 12.598 1.00 42.24 H new ATOM 0 HB3 SER A 27 2.053 0.826 13.087 1.00 42.24 H new ATOM 0 HG SER A 27 0.158 1.512 14.243 1.00 65.54 H new ATOM 407 N GLY A 28 4.570 3.076 11.823 1.00 4.55 N ATOM 408 CA GLY A 28 5.572 2.882 10.773 1.00 34.25 C ATOM 409 C GLY A 28 5.048 2.125 9.550 1.00 34.24 C ATOM 410 O GLY A 28 5.829 1.684 8.706 1.00 43.04 O ATOM 0 H GLY A 28 4.087 3.974 11.792 1.00 4.55 H new ATOM 0 HA2 GLY A 28 5.943 3.856 10.454 1.00 34.25 H new ATOM 0 HA3 GLY A 28 6.420 2.338 11.189 1.00 34.25 H new ATOM 414 N PHE A 29 3.732 1.959 9.460 1.00 70.21 N ATOM 415 CA PHE A 29 3.121 1.182 8.371 1.00 11.52 C ATOM 416 C PHE A 29 2.221 2.051 7.471 1.00 71.31 C ATOM 417 O PHE A 29 1.827 3.160 7.842 1.00 70.44 O ATOM 418 CB PHE A 29 2.286 0.028 8.950 1.00 22.13 C ATOM 419 CG PHE A 29 3.060 -0.917 9.841 1.00 11.22 C ATOM 420 CD1 PHE A 29 3.994 -1.792 9.306 1.00 33.35 C ATOM 421 CD2 PHE A 29 2.846 -0.933 11.214 1.00 61.11 C ATOM 422 CE1 PHE A 29 4.700 -2.659 10.118 1.00 25.41 C ATOM 423 CE2 PHE A 29 3.551 -1.801 12.030 1.00 40.52 C ATOM 424 CZ PHE A 29 4.479 -2.664 11.481 1.00 44.42 C ATOM 0 H PHE A 29 3.063 2.349 10.124 1.00 70.21 H new ATOM 0 HA PHE A 29 3.935 0.791 7.761 1.00 11.52 H new ATOM 0 HB2 PHE A 29 1.456 0.446 9.519 1.00 22.13 H new ATOM 0 HB3 PHE A 29 1.854 -0.540 8.126 1.00 22.13 H new ATOM 0 HD1 PHE A 29 4.172 -1.796 8.241 1.00 33.35 H new ATOM 0 HD2 PHE A 29 2.122 -0.261 11.649 1.00 61.11 H new ATOM 0 HE1 PHE A 29 5.425 -3.333 9.686 1.00 25.41 H new ATOM 0 HE2 PHE A 29 3.375 -1.803 13.096 1.00 40.52 H new ATOM 0 HZ PHE A 29 5.031 -3.341 12.116 1.00 44.42 H new ATOM 434 N TYR A 30 1.905 1.529 6.285 1.00 33.44 N ATOM 435 CA TYR A 30 0.914 2.144 5.389 1.00 13.53 C ATOM 436 C TYR A 30 -0.428 1.401 5.483 1.00 24.43 C ATOM 437 O TYR A 30 -0.474 0.181 5.343 1.00 23.11 O ATOM 438 CB TYR A 30 1.399 2.113 3.930 1.00 41.34 C ATOM 439 CG TYR A 30 2.395 3.201 3.562 1.00 74.40 C ATOM 440 CD1 TYR A 30 3.765 3.015 3.728 1.00 21.40 C ATOM 441 CD2 TYR A 30 1.959 4.409 3.024 1.00 30.33 C ATOM 442 CE1 TYR A 30 4.667 4.001 3.367 1.00 42.40 C ATOM 443 CE2 TYR A 30 2.857 5.396 2.666 1.00 44.22 C ATOM 444 CZ TYR A 30 4.208 5.187 2.839 1.00 14.30 C ATOM 445 OH TYR A 30 5.102 6.168 2.470 1.00 22.12 O ATOM 0 H TYR A 30 2.323 0.675 5.917 1.00 33.44 H new ATOM 0 HA TYR A 30 0.784 3.180 5.702 1.00 13.53 H new ATOM 0 HB2 TYR A 30 1.855 1.142 3.735 1.00 41.34 H new ATOM 0 HB3 TYR A 30 0.533 2.196 3.273 1.00 41.34 H new ATOM 0 HD1 TYR A 30 4.129 2.088 4.145 1.00 21.40 H new ATOM 0 HD2 TYR A 30 0.901 4.577 2.884 1.00 30.33 H new ATOM 0 HE1 TYR A 30 5.727 3.841 3.499 1.00 42.40 H new ATOM 0 HE2 TYR A 30 2.501 6.328 2.252 1.00 44.22 H new ATOM 0 HH TYR A 30 4.613 6.940 2.115 1.00 22.12 H new ATOM 455 N GLU A 31 -1.513 2.141 5.704 1.00 4.31 N ATOM 456 CA GLU A 31 -2.853 1.542 5.787 1.00 44.55 C ATOM 457 C GLU A 31 -3.609 1.694 4.460 1.00 75.40 C ATOM 458 O GLU A 31 -3.866 2.811 4.011 1.00 13.51 O ATOM 459 CB GLU A 31 -3.672 2.204 6.904 1.00 34.24 C ATOM 460 CG GLU A 31 -2.981 2.224 8.262 1.00 43.34 C ATOM 461 CD GLU A 31 -3.890 2.730 9.371 1.00 15.53 C ATOM 462 OE1 GLU A 31 -4.348 3.888 9.290 1.00 10.22 O ATOM 463 OE2 GLU A 31 -4.154 1.966 10.324 1.00 51.45 O ATOM 0 H GLU A 31 -1.496 3.153 5.829 1.00 4.31 H new ATOM 0 HA GLU A 31 -2.723 0.482 6.006 1.00 44.55 H new ATOM 0 HB2 GLU A 31 -3.902 3.229 6.611 1.00 34.24 H new ATOM 0 HB3 GLU A 31 -4.623 1.679 7.001 1.00 34.24 H new ATOM 0 HG2 GLU A 31 -2.640 1.218 8.507 1.00 43.34 H new ATOM 0 HG3 GLU A 31 -2.095 2.857 8.206 1.00 43.34 H new ATOM 470 N PHE A 32 -3.976 0.573 3.847 1.00 32.23 N ATOM 471 CA PHE A 32 -4.712 0.591 2.574 1.00 63.41 C ATOM 472 C PHE A 32 -5.711 -0.573 2.485 1.00 4.10 C ATOM 473 O PHE A 32 -5.543 -1.606 3.139 1.00 52.43 O ATOM 474 CB PHE A 32 -3.734 0.540 1.387 1.00 21.51 C ATOM 475 CG PHE A 32 -2.817 -0.663 1.401 1.00 13.41 C ATOM 476 CD1 PHE A 32 -1.678 -0.674 2.197 1.00 41.33 C ATOM 477 CD2 PHE A 32 -3.095 -1.782 0.624 1.00 41.05 C ATOM 478 CE1 PHE A 32 -0.841 -1.772 2.219 1.00 34.34 C ATOM 479 CE2 PHE A 32 -2.256 -2.881 0.645 1.00 1.35 C ATOM 480 CZ PHE A 32 -1.129 -2.876 1.444 1.00 24.23 C ATOM 0 H PHE A 32 -3.779 -0.361 4.205 1.00 32.23 H new ATOM 0 HA PHE A 32 -5.276 1.523 2.532 1.00 63.41 H new ATOM 0 HB2 PHE A 32 -4.305 0.539 0.458 1.00 21.51 H new ATOM 0 HB3 PHE A 32 -3.129 1.446 1.388 1.00 21.51 H new ATOM 0 HD1 PHE A 32 -1.445 0.187 2.806 1.00 41.33 H new ATOM 0 HD2 PHE A 32 -3.975 -1.793 -0.002 1.00 41.05 H new ATOM 0 HE1 PHE A 32 0.040 -1.766 2.844 1.00 34.34 H new ATOM 0 HE2 PHE A 32 -2.482 -3.744 0.036 1.00 1.35 H new ATOM 0 HZ PHE A 32 -0.475 -3.735 1.462 1.00 24.23 H new ATOM 490 N LYS A 33 -6.753 -0.398 1.677 1.00 0.10 N ATOM 491 CA LYS A 33 -7.772 -1.434 1.487 1.00 14.43 C ATOM 492 C LYS A 33 -7.670 -2.062 0.086 1.00 63.22 C ATOM 493 O LYS A 33 -7.986 -1.422 -0.915 1.00 61.22 O ATOM 494 CB LYS A 33 -9.165 -0.831 1.691 1.00 52.11 C ATOM 495 CG LYS A 33 -10.289 -1.857 1.760 1.00 10.04 C ATOM 496 CD LYS A 33 -11.674 -1.206 1.776 1.00 42.31 C ATOM 497 CE LYS A 33 -11.866 -0.231 2.942 1.00 42.53 C ATOM 498 NZ LYS A 33 -11.123 1.046 2.747 1.00 13.42 N ATOM 0 H LYS A 33 -6.917 0.454 1.140 1.00 0.10 H new ATOM 0 HA LYS A 33 -7.604 -2.221 2.223 1.00 14.43 H new ATOM 0 HB2 LYS A 33 -9.164 -0.248 2.612 1.00 52.11 H new ATOM 0 HB3 LYS A 33 -9.371 -0.138 0.875 1.00 52.11 H new ATOM 0 HG2 LYS A 33 -10.216 -2.529 0.905 1.00 10.04 H new ATOM 0 HG3 LYS A 33 -10.167 -2.466 2.656 1.00 10.04 H new ATOM 0 HD2 LYS A 33 -11.830 -0.675 0.837 1.00 42.31 H new ATOM 0 HD3 LYS A 33 -12.434 -1.985 1.832 1.00 42.31 H new ATOM 0 HE2 LYS A 33 -12.928 -0.015 3.060 1.00 42.53 H new ATOM 0 HE3 LYS A 33 -11.533 -0.704 3.866 1.00 42.53 H new ATOM 0 HZ1 LYS A 33 -10.302 1.070 3.384 1.00 13.42 H new ATOM 0 HZ2 LYS A 33 -10.798 1.112 1.761 1.00 13.42 H new ATOM 0 HZ3 LYS A 33 -11.750 1.848 2.959 1.00 13.42 H new ATOM 512 N GLN A 34 -7.231 -3.318 0.031 1.00 61.24 N ATOM 513 CA GLN A 34 -7.050 -4.033 -1.243 1.00 50.12 C ATOM 514 C GLN A 34 -8.373 -4.184 -2.020 1.00 21.43 C ATOM 515 O GLN A 34 -9.457 -4.006 -1.460 1.00 45.20 O ATOM 516 CB GLN A 34 -6.433 -5.413 -0.974 1.00 14.32 C ATOM 517 CG GLN A 34 -5.053 -5.347 -0.325 1.00 61.41 C ATOM 518 CD GLN A 34 -4.535 -6.709 0.103 1.00 42.15 C ATOM 519 OE1 GLN A 34 -4.826 -7.093 1.330 1.00 33.21 O flip ATOM 520 NE2 GLN A 34 -3.876 -7.411 -0.658 1.00 1.41 N flip ATOM 0 H GLN A 34 -6.991 -3.869 0.855 1.00 61.24 H new ATOM 0 HA GLN A 34 -6.379 -3.441 -1.865 1.00 50.12 H new ATOM 0 HB2 GLN A 34 -7.102 -5.982 -0.329 1.00 14.32 H new ATOM 0 HB3 GLN A 34 -6.358 -5.958 -1.915 1.00 14.32 H new ATOM 0 HG2 GLN A 34 -4.348 -4.900 -1.026 1.00 61.41 H new ATOM 0 HG3 GLN A 34 -5.097 -4.691 0.544 1.00 61.41 H new ATOM 0 HE21 GLN A 34 -3.668 -7.084 -1.602 1.00 1.41 H new ATOM 0 HE22 GLN A 34 -3.536 -8.321 -0.347 1.00 1.41 H new ATOM 529 N LEU A 35 -8.273 -4.530 -3.307 1.00 61.34 N ATOM 530 CA LEU A 35 -9.451 -4.667 -4.187 1.00 62.15 C ATOM 531 C LEU A 35 -10.569 -5.521 -3.559 1.00 34.33 C ATOM 532 O LEU A 35 -11.743 -5.165 -3.627 1.00 73.34 O ATOM 533 CB LEU A 35 -9.047 -5.283 -5.534 1.00 12.02 C ATOM 534 CG LEU A 35 -8.066 -4.452 -6.377 1.00 51.04 C ATOM 535 CD1 LEU A 35 -7.763 -5.164 -7.692 1.00 53.51 C ATOM 536 CD2 LEU A 35 -8.616 -3.048 -6.635 1.00 42.13 C ATOM 0 H LEU A 35 -7.385 -4.723 -3.770 1.00 61.34 H new ATOM 0 HA LEU A 35 -9.842 -3.660 -4.334 1.00 62.15 H new ATOM 0 HB2 LEU A 35 -8.601 -6.260 -5.347 1.00 12.02 H new ATOM 0 HB3 LEU A 35 -9.950 -5.452 -6.121 1.00 12.02 H new ATOM 0 HG LEU A 35 -7.137 -4.348 -5.816 1.00 51.04 H new ATOM 0 HD11 LEU A 35 -7.067 -4.564 -8.279 1.00 53.51 H new ATOM 0 HD12 LEU A 35 -7.318 -6.137 -7.485 1.00 53.51 H new ATOM 0 HD13 LEU A 35 -8.687 -5.300 -8.253 1.00 53.51 H new ATOM 0 HD21 LEU A 35 -7.902 -2.482 -7.233 1.00 42.13 H new ATOM 0 HD22 LEU A 35 -9.562 -3.121 -7.171 1.00 42.13 H new ATOM 0 HD23 LEU A 35 -8.776 -2.540 -5.684 1.00 42.13 H new ATOM 548 N ASP A 36 -10.196 -6.635 -2.939 1.00 1.21 N ATOM 549 CA ASP A 36 -11.173 -7.574 -2.365 1.00 11.51 C ATOM 550 C ASP A 36 -11.824 -7.028 -1.077 1.00 64.32 C ATOM 551 O ASP A 36 -12.687 -7.676 -0.477 1.00 34.15 O ATOM 552 CB ASP A 36 -10.483 -8.909 -2.062 1.00 3.24 C ATOM 553 CG ASP A 36 -9.409 -9.239 -3.080 1.00 55.43 C ATOM 554 OD1 ASP A 36 -9.728 -9.844 -4.123 1.00 31.42 O ATOM 555 OD2 ASP A 36 -8.243 -8.867 -2.839 1.00 12.44 O ATOM 0 H ASP A 36 -9.223 -6.917 -2.817 1.00 1.21 H new ATOM 0 HA ASP A 36 -11.965 -7.713 -3.100 1.00 11.51 H new ATOM 0 HB2 ASP A 36 -10.039 -8.870 -1.067 1.00 3.24 H new ATOM 0 HB3 ASP A 36 -11.226 -9.706 -2.048 1.00 3.24 H new ATOM 560 N GLY A 37 -11.397 -5.843 -0.654 1.00 25.41 N ATOM 561 CA GLY A 37 -11.878 -5.262 0.595 1.00 4.54 C ATOM 562 C GLY A 37 -10.941 -5.530 1.767 1.00 41.22 C ATOM 563 O GLY A 37 -11.178 -5.065 2.880 1.00 1.03 O ATOM 0 H GLY A 37 -10.721 -5.267 -1.156 1.00 25.41 H new ATOM 0 HA2 GLY A 37 -11.997 -4.186 0.469 1.00 4.54 H new ATOM 0 HA3 GLY A 37 -12.864 -5.667 0.823 1.00 4.54 H new ATOM 567 N LYS A 38 -9.865 -6.277 1.510 1.00 32.42 N ATOM 568 CA LYS A 38 -8.900 -6.631 2.556 1.00 4.21 C ATOM 569 C LYS A 38 -8.054 -5.421 2.986 1.00 24.14 C ATOM 570 O LYS A 38 -7.074 -5.070 2.323 1.00 71.14 O ATOM 571 CB LYS A 38 -7.967 -7.760 2.085 1.00 10.42 C ATOM 572 CG LYS A 38 -8.687 -9.021 1.614 1.00 63.23 C ATOM 573 CD LYS A 38 -7.732 -10.211 1.518 1.00 11.03 C ATOM 574 CE LYS A 38 -6.596 -9.979 0.522 1.00 53.40 C ATOM 575 NZ LYS A 38 -7.032 -10.147 -0.891 1.00 14.11 N ATOM 0 H LYS A 38 -9.639 -6.649 0.587 1.00 32.42 H new ATOM 0 HA LYS A 38 -9.478 -6.973 3.414 1.00 4.21 H new ATOM 0 HB2 LYS A 38 -7.347 -7.386 1.271 1.00 10.42 H new ATOM 0 HB3 LYS A 38 -7.296 -8.024 2.902 1.00 10.42 H new ATOM 0 HG2 LYS A 38 -9.496 -9.258 2.304 1.00 63.23 H new ATOM 0 HG3 LYS A 38 -9.142 -8.839 0.640 1.00 63.23 H new ATOM 0 HD2 LYS A 38 -7.310 -10.413 2.503 1.00 11.03 H new ATOM 0 HD3 LYS A 38 -8.292 -11.098 1.223 1.00 11.03 H new ATOM 0 HE2 LYS A 38 -6.197 -8.974 0.659 1.00 53.40 H new ATOM 0 HE3 LYS A 38 -5.784 -10.675 0.733 1.00 53.40 H new ATOM 0 HZ1 LYS A 38 -6.227 -10.467 -1.467 1.00 14.11 H new ATOM 0 HZ2 LYS A 38 -7.793 -10.854 -0.938 1.00 14.11 H new ATOM 0 HZ3 LYS A 38 -7.380 -9.238 -1.257 1.00 14.11 H new ATOM 589 N GLN A 39 -8.442 -4.780 4.084 1.00 31.54 N ATOM 590 CA GLN A 39 -7.669 -3.660 4.631 1.00 13.51 C ATOM 591 C GLN A 39 -6.477 -4.179 5.449 1.00 24.11 C ATOM 592 O GLN A 39 -6.660 -4.912 6.423 1.00 33.53 O ATOM 593 CB GLN A 39 -8.563 -2.772 5.509 1.00 65.14 C ATOM 594 CG GLN A 39 -7.859 -1.523 6.040 1.00 12.21 C ATOM 595 CD GLN A 39 -8.719 -0.726 7.008 1.00 60.42 C ATOM 596 OE1 GLN A 39 -9.550 -1.278 7.723 1.00 1.34 O ATOM 597 NE2 GLN A 39 -8.522 0.577 7.045 1.00 73.41 N ATOM 0 H GLN A 39 -9.282 -5.012 4.614 1.00 31.54 H new ATOM 0 HA GLN A 39 -7.290 -3.065 3.800 1.00 13.51 H new ATOM 0 HB2 GLN A 39 -9.436 -2.468 4.932 1.00 65.14 H new ATOM 0 HB3 GLN A 39 -8.927 -3.359 6.352 1.00 65.14 H new ATOM 0 HG2 GLN A 39 -6.936 -1.817 6.539 1.00 12.21 H new ATOM 0 HG3 GLN A 39 -7.579 -0.886 5.201 1.00 12.21 H new ATOM 0 HE21 GLN A 39 -7.823 1.005 6.437 1.00 73.41 H new ATOM 0 HE22 GLN A 39 -9.068 1.158 7.681 1.00 73.41 H new ATOM 606 N THR A 40 -5.265 -3.803 5.054 1.00 22.22 N ATOM 607 CA THR A 40 -4.050 -4.291 5.722 1.00 14.52 C ATOM 608 C THR A 40 -2.949 -3.224 5.747 1.00 31.31 C ATOM 609 O THR A 40 -3.024 -2.218 5.035 1.00 33.43 O ATOM 610 CB THR A 40 -3.495 -5.569 5.042 1.00 64.33 C ATOM 611 OG1 THR A 40 -2.329 -6.043 5.741 1.00 30.35 O ATOM 612 CG2 THR A 40 -3.146 -5.305 3.577 1.00 24.32 C ATOM 0 H THR A 40 -5.092 -3.164 4.278 1.00 22.22 H new ATOM 0 HA THR A 40 -4.341 -4.529 6.745 1.00 14.52 H new ATOM 0 HB THR A 40 -4.272 -6.332 5.081 1.00 64.33 H new ATOM 0 HG1 THR A 40 -1.990 -6.851 5.302 1.00 30.35 H new ATOM 0 HG21 THR A 40 -2.759 -6.218 3.125 1.00 24.32 H new ATOM 0 HG22 THR A 40 -4.040 -4.986 3.042 1.00 24.32 H new ATOM 0 HG23 THR A 40 -2.389 -4.523 3.519 1.00 24.32 H new ATOM 620 N ARG A 41 -1.933 -3.450 6.575 1.00 72.21 N ATOM 621 CA ARG A 41 -0.791 -2.536 6.684 1.00 75.30 C ATOM 622 C ARG A 41 0.515 -3.225 6.267 1.00 1.12 C ATOM 623 O ARG A 41 0.683 -4.431 6.454 1.00 50.22 O ATOM 624 CB ARG A 41 -0.665 -2.019 8.123 1.00 51.45 C ATOM 625 CG ARG A 41 -1.911 -1.303 8.640 1.00 42.50 C ATOM 626 CD ARG A 41 -1.719 -0.791 10.065 1.00 33.15 C ATOM 627 NE ARG A 41 -1.365 -1.863 10.993 1.00 0.13 N ATOM 628 CZ ARG A 41 -1.470 -1.780 12.293 1.00 24.13 C ATOM 629 NH1 ARG A 41 -1.879 -0.694 12.862 1.00 25.34 N ATOM 630 NH2 ARG A 41 -1.138 -2.793 13.021 1.00 2.42 N ATOM 0 H ARG A 41 -1.874 -4.264 7.187 1.00 72.21 H new ATOM 0 HA ARG A 41 -0.967 -1.698 6.010 1.00 75.30 H new ATOM 0 HB2 ARG A 41 -0.442 -2.859 8.781 1.00 51.45 H new ATOM 0 HB3 ARG A 41 0.183 -1.336 8.179 1.00 51.45 H new ATOM 0 HG2 ARG A 41 -2.149 -0.467 7.982 1.00 42.50 H new ATOM 0 HG3 ARG A 41 -2.761 -1.985 8.610 1.00 42.50 H new ATOM 0 HD2 ARG A 41 -0.937 -0.032 10.074 1.00 33.15 H new ATOM 0 HD3 ARG A 41 -2.636 -0.308 10.403 1.00 33.15 H new ATOM 0 HE ARG A 41 -1.012 -2.735 10.599 1.00 0.13 H new ATOM 0 HH11 ARG A 41 -2.126 0.117 12.295 1.00 25.34 H new ATOM 0 HH12 ARG A 41 -1.955 -0.648 13.878 1.00 25.34 H new ATOM 0 HH21 ARG A 41 -0.798 -3.648 12.581 1.00 2.42 H new ATOM 0 HH22 ARG A 41 -1.216 -2.739 14.037 1.00 2.42 H new ATOM 644 N ILE A 42 1.435 -2.452 5.699 1.00 24.40 N ATOM 645 CA ILE A 42 2.753 -2.965 5.308 1.00 31.31 C ATOM 646 C ILE A 42 3.867 -1.999 5.745 1.00 65.42 C ATOM 647 O ILE A 42 3.633 -0.795 5.869 1.00 44.33 O ATOM 648 CB ILE A 42 2.829 -3.202 3.775 1.00 11.24 C ATOM 649 CG1 ILE A 42 4.136 -3.925 3.402 1.00 61.23 C ATOM 650 CG2 ILE A 42 2.702 -1.880 3.014 1.00 21.54 C ATOM 651 CD1 ILE A 42 4.229 -4.307 1.941 1.00 5.32 C ATOM 0 H ILE A 42 1.295 -1.462 5.496 1.00 24.40 H new ATOM 0 HA ILE A 42 2.898 -3.920 5.813 1.00 31.31 H new ATOM 0 HB ILE A 42 1.993 -3.839 3.486 1.00 11.24 H new ATOM 0 HG12 ILE A 42 4.980 -3.283 3.654 1.00 61.23 H new ATOM 0 HG13 ILE A 42 4.228 -4.825 4.010 1.00 61.23 H new ATOM 0 HG21 ILE A 42 2.758 -2.070 1.942 1.00 21.54 H new ATOM 0 HG22 ILE A 42 1.745 -1.415 3.250 1.00 21.54 H new ATOM 0 HG23 ILE A 42 3.512 -1.212 3.307 1.00 21.54 H new ATOM 0 HD11 ILE A 42 5.177 -4.812 1.757 1.00 5.32 H new ATOM 0 HD12 ILE A 42 3.407 -4.976 1.687 1.00 5.32 H new ATOM 0 HD13 ILE A 42 4.170 -3.409 1.326 1.00 5.32 H new ATOM 663 N ASN A 43 5.068 -2.528 5.990 1.00 14.50 N ATOM 664 CA ASN A 43 6.190 -1.720 6.481 1.00 42.11 C ATOM 665 C ASN A 43 6.597 -0.639 5.457 1.00 14.04 C ATOM 666 O ASN A 43 6.746 -0.915 4.264 1.00 64.33 O ATOM 667 CB ASN A 43 7.383 -2.625 6.821 1.00 73.23 C ATOM 668 CG ASN A 43 8.343 -1.989 7.814 1.00 1.41 C ATOM 669 OD1 ASN A 43 7.946 -1.201 8.667 1.00 35.40 O ATOM 670 ND2 ASN A 43 9.611 -2.318 7.713 1.00 3.33 N ATOM 0 H ASN A 43 5.290 -3.515 5.856 1.00 14.50 H new ATOM 0 HA ASN A 43 5.868 -1.207 7.387 1.00 42.11 H new ATOM 0 HB2 ASN A 43 7.014 -3.565 7.231 1.00 73.23 H new ATOM 0 HB3 ASN A 43 7.922 -2.866 5.905 1.00 73.23 H new ATOM 0 HD21 ASN A 43 10.295 -1.916 8.354 1.00 3.33 H new ATOM 0 HD22 ASN A 43 9.911 -2.976 6.994 1.00 3.33 H new ATOM 677 N LYS A 44 6.791 0.584 5.946 1.00 13.21 N ATOM 678 CA LYS A 44 7.017 1.761 5.090 1.00 13.43 C ATOM 679 C LYS A 44 8.264 1.657 4.187 1.00 23.44 C ATOM 680 O LYS A 44 8.393 2.415 3.226 1.00 52.43 O ATOM 681 CB LYS A 44 7.110 3.019 5.972 1.00 4.44 C ATOM 682 CG LYS A 44 8.174 2.932 7.066 1.00 44.52 C ATOM 683 CD LYS A 44 8.066 4.090 8.055 1.00 1.14 C ATOM 684 CE LYS A 44 9.029 3.931 9.228 1.00 73.24 C ATOM 685 NZ LYS A 44 10.448 3.964 8.799 1.00 61.30 N ATOM 0 H LYS A 44 6.797 0.794 6.944 1.00 13.21 H new ATOM 0 HA LYS A 44 6.165 1.820 4.412 1.00 13.43 H new ATOM 0 HB2 LYS A 44 7.324 3.880 5.338 1.00 4.44 H new ATOM 0 HB3 LYS A 44 6.140 3.198 6.436 1.00 4.44 H new ATOM 0 HG2 LYS A 44 8.070 1.987 7.600 1.00 44.52 H new ATOM 0 HG3 LYS A 44 9.164 2.934 6.611 1.00 44.52 H new ATOM 0 HD2 LYS A 44 8.274 5.028 7.540 1.00 1.14 H new ATOM 0 HD3 LYS A 44 7.045 4.152 8.430 1.00 1.14 H new ATOM 0 HE2 LYS A 44 8.852 4.727 9.951 1.00 73.24 H new ATOM 0 HE3 LYS A 44 8.827 2.988 9.736 1.00 73.24 H new ATOM 0 HZ1 LYS A 44 11.064 3.938 9.636 1.00 61.30 H new ATOM 0 HZ2 LYS A 44 10.648 3.141 8.196 1.00 61.30 H new ATOM 0 HZ3 LYS A 44 10.629 4.837 8.264 1.00 61.30 H new ATOM 699 N ASP A 45 9.173 0.732 4.473 1.00 74.52 N ATOM 700 CA ASP A 45 10.410 0.621 3.693 1.00 64.54 C ATOM 701 C ASP A 45 10.274 -0.367 2.516 1.00 30.13 C ATOM 702 O ASP A 45 11.133 -0.411 1.628 1.00 53.12 O ATOM 703 CB ASP A 45 11.574 0.214 4.603 1.00 51.01 C ATOM 704 CG ASP A 45 11.426 -1.172 5.214 1.00 60.42 C ATOM 705 OD1 ASP A 45 10.317 -1.741 5.181 1.00 12.13 O ATOM 706 OD2 ASP A 45 12.436 -1.695 5.740 1.00 4.01 O ATOM 0 H ASP A 45 9.083 0.053 5.229 1.00 74.52 H new ATOM 0 HA ASP A 45 10.613 1.602 3.264 1.00 64.54 H new ATOM 0 HB2 ASP A 45 12.500 0.250 4.029 1.00 51.01 H new ATOM 0 HB3 ASP A 45 11.667 0.946 5.406 1.00 51.01 H new ATOM 711 N GLN A 46 9.194 -1.148 2.512 1.00 12.12 N ATOM 712 CA GLN A 46 8.960 -2.158 1.465 1.00 14.42 C ATOM 713 C GLN A 46 8.464 -1.524 0.160 1.00 12.54 C ATOM 714 O GLN A 46 8.695 -2.054 -0.930 1.00 52.31 O ATOM 715 CB GLN A 46 7.929 -3.191 1.949 1.00 23.15 C ATOM 716 CG GLN A 46 8.364 -3.960 3.187 1.00 61.10 C ATOM 717 CD GLN A 46 9.595 -4.815 2.946 1.00 62.43 C ATOM 718 OE1 GLN A 46 9.823 -5.313 1.846 1.00 60.41 O ATOM 719 NE2 GLN A 46 10.406 -4.980 3.967 1.00 0.31 N ATOM 0 H GLN A 46 8.462 -1.105 3.221 1.00 12.12 H new ATOM 0 HA GLN A 46 9.914 -2.646 1.266 1.00 14.42 H new ATOM 0 HB2 GLN A 46 6.990 -2.681 2.161 1.00 23.15 H new ATOM 0 HB3 GLN A 46 7.732 -3.899 1.144 1.00 23.15 H new ATOM 0 HG2 GLN A 46 8.569 -3.256 3.993 1.00 61.10 H new ATOM 0 HG3 GLN A 46 7.544 -4.597 3.520 1.00 61.10 H new ATOM 0 HE21 GLN A 46 10.187 -4.553 4.867 1.00 0.31 H new ATOM 0 HE22 GLN A 46 11.255 -5.535 3.860 1.00 0.31 H new ATOM 728 N VAL A 47 7.789 -0.390 0.276 1.00 33.41 N ATOM 729 CA VAL A 47 7.182 0.275 -0.881 1.00 31.41 C ATOM 730 C VAL A 47 8.219 1.042 -1.726 1.00 41.34 C ATOM 731 O VAL A 47 8.929 1.918 -1.228 1.00 70.40 O ATOM 732 CB VAL A 47 6.048 1.238 -0.444 1.00 53.10 C ATOM 733 CG1 VAL A 47 6.551 2.265 0.569 1.00 55.12 C ATOM 734 CG2 VAL A 47 5.426 1.925 -1.660 1.00 1.02 C ATOM 0 H VAL A 47 7.644 0.095 1.161 1.00 33.41 H new ATOM 0 HA VAL A 47 6.760 -0.515 -1.502 1.00 31.41 H new ATOM 0 HB VAL A 47 5.275 0.646 0.046 1.00 53.10 H new ATOM 0 HG11 VAL A 47 5.732 2.925 0.855 1.00 55.12 H new ATOM 0 HG12 VAL A 47 6.928 1.750 1.453 1.00 55.12 H new ATOM 0 HG13 VAL A 47 7.353 2.854 0.123 1.00 55.12 H new ATOM 0 HG21 VAL A 47 4.632 2.596 -1.332 1.00 1.02 H new ATOM 0 HG22 VAL A 47 6.191 2.497 -2.186 1.00 1.02 H new ATOM 0 HG23 VAL A 47 5.011 1.172 -2.330 1.00 1.02 H new ATOM 744 N ARG A 48 8.320 0.686 -3.007 1.00 21.11 N ATOM 745 CA ARG A 48 9.177 1.413 -3.951 1.00 50.32 C ATOM 746 C ARG A 48 8.462 2.663 -4.493 1.00 3.22 C ATOM 747 O ARG A 48 8.934 3.790 -4.321 1.00 43.44 O ATOM 748 CB ARG A 48 9.608 0.497 -5.113 1.00 32.14 C ATOM 749 CG ARG A 48 10.543 1.175 -6.113 1.00 74.12 C ATOM 750 CD ARG A 48 11.033 0.220 -7.200 1.00 3.15 C ATOM 751 NE ARG A 48 9.944 -0.313 -8.021 1.00 14.25 N ATOM 752 CZ ARG A 48 9.448 0.289 -9.071 1.00 24.41 C ATOM 753 NH1 ARG A 48 9.870 1.462 -9.421 1.00 71.52 N ATOM 754 NH2 ARG A 48 8.528 -0.292 -9.774 1.00 33.22 N ATOM 0 H ARG A 48 7.819 -0.102 -3.418 1.00 21.11 H new ATOM 0 HA ARG A 48 10.069 1.735 -3.414 1.00 50.32 H new ATOM 0 HB2 ARG A 48 10.103 -0.384 -4.705 1.00 32.14 H new ATOM 0 HB3 ARG A 48 8.719 0.148 -5.639 1.00 32.14 H new ATOM 0 HG2 ARG A 48 10.025 2.014 -6.578 1.00 74.12 H new ATOM 0 HG3 ARG A 48 11.401 1.586 -5.581 1.00 74.12 H new ATOM 0 HD2 ARG A 48 11.744 0.741 -7.841 1.00 3.15 H new ATOM 0 HD3 ARG A 48 11.570 -0.607 -6.735 1.00 3.15 H new ATOM 0 HE ARG A 48 9.546 -1.214 -7.756 1.00 14.25 H new ATOM 0 HH11 ARG A 48 10.597 1.926 -8.876 1.00 71.52 H new ATOM 0 HH12 ARG A 48 9.476 1.922 -10.242 1.00 71.52 H new ATOM 0 HH21 ARG A 48 8.191 -1.218 -9.508 1.00 33.22 H new ATOM 0 HH22 ARG A 48 8.140 0.176 -10.593 1.00 33.22 H new ATOM 768 N THR A 49 7.317 2.449 -5.149 1.00 21.34 N ATOM 769 CA THR A 49 6.525 3.548 -5.735 1.00 15.03 C ATOM 770 C THR A 49 5.015 3.305 -5.576 1.00 43.12 C ATOM 771 O THR A 49 4.528 2.195 -5.802 1.00 24.14 O ATOM 772 CB THR A 49 6.825 3.727 -7.251 1.00 54.33 C ATOM 773 OG1 THR A 49 6.568 2.500 -7.955 1.00 61.52 O ATOM 774 CG2 THR A 49 8.269 4.158 -7.489 1.00 35.15 C ATOM 0 H THR A 49 6.913 1.523 -5.291 1.00 21.34 H new ATOM 0 HA THR A 49 6.814 4.449 -5.193 1.00 15.03 H new ATOM 0 HB THR A 49 6.168 4.511 -7.627 1.00 54.33 H new ATOM 0 HG1 THR A 49 6.758 2.624 -8.908 1.00 61.52 H new ATOM 0 HG21 THR A 49 8.443 4.273 -8.559 1.00 35.15 H new ATOM 0 HG22 THR A 49 8.453 5.108 -6.987 1.00 35.15 H new ATOM 0 HG23 THR A 49 8.945 3.401 -7.091 1.00 35.15 H new ATOM 782 N VAL A 50 4.278 4.349 -5.190 1.00 44.44 N ATOM 783 CA VAL A 50 2.810 4.283 -5.101 1.00 40.44 C ATOM 784 C VAL A 50 2.160 5.101 -6.227 1.00 35.24 C ATOM 785 O VAL A 50 2.201 6.331 -6.212 1.00 34.22 O ATOM 786 CB VAL A 50 2.288 4.815 -3.740 1.00 2.41 C ATOM 787 CG1 VAL A 50 0.764 4.718 -3.665 1.00 42.13 C ATOM 788 CG2 VAL A 50 2.931 4.066 -2.578 1.00 13.10 C ATOM 0 H VAL A 50 4.671 5.254 -4.933 1.00 44.44 H new ATOM 0 HA VAL A 50 2.539 3.232 -5.197 1.00 40.44 H new ATOM 0 HB VAL A 50 2.567 5.866 -3.663 1.00 2.41 H new ATOM 0 HG11 VAL A 50 0.422 5.097 -2.702 1.00 42.13 H new ATOM 0 HG12 VAL A 50 0.322 5.311 -4.466 1.00 42.13 H new ATOM 0 HG13 VAL A 50 0.460 3.677 -3.774 1.00 42.13 H new ATOM 0 HG21 VAL A 50 2.548 4.458 -1.636 1.00 13.10 H new ATOM 0 HG22 VAL A 50 2.693 3.005 -2.653 1.00 13.10 H new ATOM 0 HG23 VAL A 50 4.012 4.199 -2.613 1.00 13.10 H new ATOM 798 N LYS A 51 1.559 4.421 -7.198 1.00 32.41 N ATOM 799 CA LYS A 51 0.909 5.097 -8.329 1.00 73.32 C ATOM 800 C LYS A 51 -0.560 4.680 -8.457 1.00 13.33 C ATOM 801 O LYS A 51 -0.958 3.614 -7.995 1.00 21.41 O ATOM 802 CB LYS A 51 1.642 4.790 -9.645 1.00 52.14 C ATOM 803 CG LYS A 51 3.047 5.374 -9.737 1.00 63.32 C ATOM 804 CD LYS A 51 3.652 5.153 -11.122 1.00 52.54 C ATOM 805 CE LYS A 51 5.023 5.802 -11.257 1.00 10.44 C ATOM 806 NZ LYS A 51 5.583 5.632 -12.623 1.00 53.24 N ATOM 0 H LYS A 51 1.505 3.403 -7.230 1.00 32.41 H new ATOM 0 HA LYS A 51 0.954 6.168 -8.134 1.00 73.32 H new ATOM 0 HB2 LYS A 51 1.703 3.709 -9.769 1.00 52.14 H new ATOM 0 HB3 LYS A 51 1.048 5.173 -10.475 1.00 52.14 H new ATOM 0 HG2 LYS A 51 3.014 6.441 -9.519 1.00 63.32 H new ATOM 0 HG3 LYS A 51 3.684 4.914 -8.982 1.00 63.32 H new ATOM 0 HD2 LYS A 51 3.737 4.083 -11.314 1.00 52.54 H new ATOM 0 HD3 LYS A 51 2.982 5.560 -11.879 1.00 52.54 H new ATOM 0 HE2 LYS A 51 4.946 6.864 -11.025 1.00 10.44 H new ATOM 0 HE3 LYS A 51 5.705 5.365 -10.528 1.00 10.44 H new ATOM 0 HZ1 LYS A 51 6.517 6.087 -12.675 1.00 53.24 H new ATOM 0 HZ2 LYS A 51 5.680 4.618 -12.835 1.00 53.24 H new ATOM 0 HZ3 LYS A 51 4.945 6.071 -13.317 1.00 53.24 H new ATOM 820 N ASP A 52 -1.364 5.529 -9.082 1.00 23.22 N ATOM 821 CA ASP A 52 -2.765 5.206 -9.357 1.00 1.55 C ATOM 822 C ASP A 52 -2.917 4.560 -10.742 1.00 4.31 C ATOM 823 O ASP A 52 -2.144 4.846 -11.657 1.00 21.21 O ATOM 824 CB ASP A 52 -3.617 6.475 -9.291 1.00 64.34 C ATOM 825 CG ASP A 52 -3.537 7.158 -7.941 1.00 32.32 C ATOM 826 OD1 ASP A 52 -4.074 6.607 -6.963 1.00 14.45 O ATOM 827 OD2 ASP A 52 -2.946 8.254 -7.857 1.00 20.12 O ATOM 0 H ASP A 52 -1.073 6.450 -9.410 1.00 23.22 H new ATOM 0 HA ASP A 52 -3.104 4.497 -8.602 1.00 1.55 H new ATOM 0 HB2 ASP A 52 -3.290 7.169 -10.066 1.00 64.34 H new ATOM 0 HB3 ASP A 52 -4.655 6.223 -9.506 1.00 64.34 H new