USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 270 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 1 TRP N :NH3+ 153:sc= 0 (180deg=-0.423) USER MOD Single : A 6 SER OG : rot -112:sc= 0.24 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.17 X(o=-0.17,f=-0.11) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.675 K(o=-0.67,f=-1.7!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.456 K(o=-0.46,f=-2) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.395 F(o=-1.3,f=-0.4) USER MOD Single : A 33 THR OG1 : rot -150:sc= 0.0909 USER MOD Single : A 35 ASN :FLIP amide:sc= -0.0523 F(o=-1.2,f=-0.052) USER MOD Single : A 37 ASN :FLIP amide:sc= 0.492 F(o=-1,f=0.49) USER MOD Single : A 39 ASN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 96:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.435 -1.078 -0.247 1.00 22.20 N ATOM 2 CA TRP A 1 1.745 -0.271 -1.421 1.00 41.34 C ATOM 3 C TRP A 1 2.790 0.790 -1.092 1.00 52.05 C ATOM 4 O TRP A 1 2.488 1.792 -0.445 1.00 64.21 O ATOM 5 CB TRP A 1 0.476 0.394 -1.958 1.00 4.43 C ATOM 6 CG TRP A 1 0.643 0.972 -3.331 1.00 5.14 C ATOM 7 CD1 TRP A 1 0.494 2.280 -3.693 1.00 1.41 C ATOM 8 CD2 TRP A 1 0.990 0.260 -4.524 1.00 11.35 C ATOM 9 NE1 TRP A 1 0.727 2.425 -5.039 1.00 73.34 N ATOM 10 CE2 TRP A 1 1.034 1.200 -5.572 1.00 14.53 C ATOM 11 CE3 TRP A 1 1.269 -1.079 -4.808 1.00 44.11 C ATOM 12 CZ2 TRP A 1 1.344 0.842 -6.881 1.00 22.44 C ATOM 13 CZ3 TRP A 1 1.577 -1.434 -6.108 1.00 1.43 C ATOM 14 CH2 TRP A 1 1.613 -0.477 -7.131 1.00 4.43 C ATOM 0 H1 TRP A 1 0.468 -1.451 -0.328 1.00 22.20 H new ATOM 0 H2 TRP A 1 2.107 -1.869 -0.182 1.00 22.20 H new ATOM 0 H3 TRP A 1 1.509 -0.490 0.608 1.00 22.20 H new ATOM 0 HA TRP A 1 2.153 -0.930 -2.187 1.00 41.34 H new ATOM 0 HB2 TRP A 1 -0.330 -0.340 -1.976 1.00 4.43 H new ATOM 0 HB3 TRP A 1 0.172 1.185 -1.273 1.00 4.43 H new ATOM 0 HD1 TRP A 1 0.231 3.083 -3.020 1.00 1.41 H new ATOM 0 HE1 TRP A 1 0.679 3.302 -5.558 1.00 73.34 H new ATOM 0 HE3 TRP A 1 1.245 -1.823 -4.026 1.00 44.11 H new ATOM 0 HZ2 TRP A 1 1.371 1.578 -7.671 1.00 22.44 H new ATOM 0 HZ3 TRP A 1 1.794 -2.467 -6.339 1.00 1.43 H new ATOM 0 HH2 TRP A 1 1.858 -0.786 -8.136 1.00 4.43 H new ATOM 25 N GLY A 2 4.020 0.563 -1.543 1.00 40.12 N ATOM 26 CA GLY A 2 5.090 1.509 -1.286 1.00 63.14 C ATOM 27 C GLY A 2 6.148 1.497 -2.372 1.00 73.24 C ATOM 28 O GLY A 2 7.108 0.729 -2.306 1.00 72.52 O ATOM 0 H GLY A 2 4.294 -0.259 -2.081 1.00 40.12 H new ATOM 0 HA2 GLY A 2 4.672 2.512 -1.202 1.00 63.14 H new ATOM 0 HA3 GLY A 2 5.555 1.276 -0.328 1.00 63.14 H new ATOM 32 N CYS A 3 5.972 2.349 -3.377 1.00 11.14 N ATOM 33 CA CYS A 3 6.917 2.433 -4.484 1.00 20.25 C ATOM 34 C CYS A 3 6.899 3.824 -5.110 1.00 51.12 C ATOM 35 O CYS A 3 5.863 4.289 -5.585 1.00 51.53 O ATOM 36 CB CYS A 3 6.588 1.380 -5.543 1.00 72.34 C ATOM 37 SG CYS A 3 7.863 0.093 -5.735 1.00 3.24 S ATOM 0 H CYS A 3 5.183 2.991 -3.447 1.00 11.14 H new ATOM 0 HA CYS A 3 7.916 2.244 -4.092 1.00 20.25 H new ATOM 0 HB2 CYS A 3 5.642 0.904 -5.284 1.00 72.34 H new ATOM 0 HB3 CYS A 3 6.442 1.878 -6.502 1.00 72.34 H new ATOM 42 N VAL A 4 8.053 4.483 -5.108 1.00 2.44 N ATOM 43 CA VAL A 4 8.171 5.821 -5.677 1.00 21.54 C ATOM 44 C VAL A 4 9.179 5.844 -6.820 1.00 4.32 C ATOM 45 O VAL A 4 10.139 5.072 -6.832 1.00 51.53 O ATOM 46 CB VAL A 4 8.595 6.849 -4.611 1.00 64.40 C ATOM 47 CG1 VAL A 4 9.998 6.547 -4.106 1.00 61.41 C ATOM 48 CG2 VAL A 4 8.514 8.260 -5.171 1.00 40.53 C ATOM 0 H VAL A 4 8.920 4.112 -4.719 1.00 2.44 H new ATOM 0 HA VAL A 4 7.187 6.091 -6.059 1.00 21.54 H new ATOM 0 HB VAL A 4 7.908 6.777 -3.768 1.00 64.40 H new ATOM 0 HG11 VAL A 4 10.280 7.284 -3.354 1.00 61.41 H new ATOM 0 HG12 VAL A 4 10.019 5.551 -3.664 1.00 61.41 H new ATOM 0 HG13 VAL A 4 10.701 6.590 -4.938 1.00 61.41 H new ATOM 0 HG21 VAL A 4 8.817 8.974 -4.405 1.00 40.53 H new ATOM 0 HG22 VAL A 4 9.177 8.348 -6.032 1.00 40.53 H new ATOM 0 HG23 VAL A 4 7.490 8.471 -5.479 1.00 40.53 H new ATOM 58 N CYS A 5 8.956 6.736 -7.780 1.00 24.33 N ATOM 59 CA CYS A 5 9.845 6.861 -8.929 1.00 11.53 C ATOM 60 C CYS A 5 10.029 8.326 -9.316 1.00 73.14 C ATOM 61 O CYS A 5 9.113 9.136 -9.173 1.00 4.42 O ATOM 62 CB CYS A 5 9.290 6.074 -10.117 1.00 65.42 C ATOM 63 SG CYS A 5 8.909 4.332 -9.742 1.00 43.20 S ATOM 0 H CYS A 5 8.167 7.383 -7.785 1.00 24.33 H new ATOM 0 HA CYS A 5 10.816 6.451 -8.653 1.00 11.53 H new ATOM 0 HB2 CYS A 5 8.384 6.565 -10.473 1.00 65.42 H new ATOM 0 HB3 CYS A 5 10.013 6.109 -10.932 1.00 65.42 H new ATOM 68 N SER A 6 11.218 8.657 -9.809 1.00 1.23 N ATOM 69 CA SER A 6 11.524 10.024 -10.214 1.00 52.10 C ATOM 70 C SER A 6 11.268 10.219 -11.705 1.00 60.45 C ATOM 71 O SER A 6 12.176 10.557 -12.464 1.00 12.45 O ATOM 72 CB SER A 6 12.979 10.362 -9.886 1.00 45.24 C ATOM 73 OG SER A 6 13.824 9.246 -10.106 1.00 63.12 O ATOM 0 H SER A 6 11.985 7.997 -9.938 1.00 1.23 H new ATOM 0 HA SER A 6 10.869 10.696 -9.660 1.00 52.10 H new ATOM 0 HB2 SER A 6 13.309 11.199 -10.502 1.00 45.24 H new ATOM 0 HB3 SER A 6 13.056 10.681 -8.847 1.00 45.24 H new ATOM 0 HG SER A 6 14.164 8.918 -9.247 1.00 63.12 H new ATOM 79 N GLY A 7 10.023 10.001 -12.119 1.00 43.05 N ATOM 80 CA GLY A 7 9.669 10.157 -13.518 1.00 71.41 C ATOM 81 C GLY A 7 8.176 10.044 -13.754 1.00 32.11 C ATOM 82 O GLY A 7 7.464 11.048 -13.764 1.00 45.52 O ATOM 0 H GLY A 7 9.254 9.719 -11.511 1.00 43.05 H new ATOM 0 HA2 GLY A 7 10.017 11.127 -13.872 1.00 71.41 H new ATOM 0 HA3 GLY A 7 10.185 9.399 -14.107 1.00 71.41 H new ATOM 86 N SER A 8 7.699 8.818 -13.945 1.00 64.15 N ATOM 87 CA SER A 8 6.282 8.578 -14.188 1.00 74.10 C ATOM 88 C SER A 8 5.759 7.458 -13.293 1.00 2.31 C ATOM 89 O SER A 8 6.523 6.815 -12.573 1.00 22.42 O ATOM 90 CB SER A 8 6.047 8.223 -15.658 1.00 31.15 C ATOM 91 OG SER A 8 4.739 8.583 -16.067 1.00 11.54 O ATOM 0 H SER A 8 8.274 7.975 -13.936 1.00 64.15 H new ATOM 0 HA SER A 8 5.739 9.493 -13.951 1.00 74.10 H new ATOM 0 HB2 SER A 8 6.780 8.736 -16.281 1.00 31.15 H new ATOM 0 HB3 SER A 8 6.196 7.153 -15.805 1.00 31.15 H new ATOM 0 HG SER A 8 4.615 8.347 -17.010 1.00 11.54 H new ATOM 97 N THR A 9 4.450 7.231 -13.343 1.00 63.11 N ATOM 98 CA THR A 9 3.824 6.191 -12.537 1.00 73.21 C ATOM 99 C THR A 9 4.087 4.808 -13.122 1.00 44.12 C ATOM 100 O THR A 9 4.353 3.855 -12.391 1.00 31.31 O ATOM 101 CB THR A 9 2.303 6.407 -12.425 1.00 33.21 C ATOM 102 OG1 THR A 9 2.028 7.750 -12.012 1.00 52.25 O ATOM 103 CG2 THR A 9 1.689 5.431 -11.432 1.00 63.45 C ATOM 0 H THR A 9 3.803 7.754 -13.933 1.00 63.11 H new ATOM 0 HA THR A 9 4.267 6.252 -11.543 1.00 73.21 H new ATOM 0 HB THR A 9 1.861 6.230 -13.405 1.00 33.21 H new ATOM 0 HG1 THR A 9 1.059 7.880 -11.945 1.00 52.25 H new ATOM 0 HG21 THR A 9 0.614 5.603 -11.370 1.00 63.45 H new ATOM 0 HG22 THR A 9 1.875 4.409 -11.764 1.00 63.45 H new ATOM 0 HG23 THR A 9 2.138 5.581 -10.450 1.00 63.45 H new ATOM 111 N ALA A 10 4.013 4.707 -14.445 1.00 61.43 N ATOM 112 CA ALA A 10 4.247 3.440 -15.129 1.00 14.45 C ATOM 113 C ALA A 10 5.570 2.818 -14.695 1.00 12.51 C ATOM 114 O ALA A 10 5.666 1.605 -14.510 1.00 10.21 O ATOM 115 CB ALA A 10 4.225 3.643 -16.636 1.00 63.44 C ATOM 0 H ALA A 10 3.793 5.487 -15.065 1.00 61.43 H new ATOM 0 HA ALA A 10 3.446 2.753 -14.855 1.00 14.45 H new ATOM 0 HB1 ALA A 10 4.401 2.690 -17.134 1.00 63.44 H new ATOM 0 HB2 ALA A 10 3.253 4.035 -16.936 1.00 63.44 H new ATOM 0 HB3 ALA A 10 5.005 4.350 -16.919 1.00 63.44 H new ATOM 121 N VAL A 11 6.588 3.657 -14.535 1.00 45.41 N ATOM 122 CA VAL A 11 7.906 3.190 -14.123 1.00 25.32 C ATOM 123 C VAL A 11 7.971 2.989 -12.613 1.00 0.41 C ATOM 124 O VAL A 11 8.710 2.137 -12.121 1.00 11.44 O ATOM 125 CB VAL A 11 9.010 4.177 -14.546 1.00 42.13 C ATOM 126 CG1 VAL A 11 8.767 5.546 -13.930 1.00 52.45 C ATOM 127 CG2 VAL A 11 10.380 3.644 -14.156 1.00 22.41 C ATOM 0 H VAL A 11 6.525 4.664 -14.685 1.00 45.41 H new ATOM 0 HA VAL A 11 8.073 2.235 -14.622 1.00 25.32 H new ATOM 0 HB VAL A 11 8.982 4.283 -15.631 1.00 42.13 H new ATOM 0 HG11 VAL A 11 9.557 6.230 -14.240 1.00 52.45 H new ATOM 0 HG12 VAL A 11 7.803 5.930 -14.264 1.00 52.45 H new ATOM 0 HG13 VAL A 11 8.766 5.461 -12.843 1.00 52.45 H new ATOM 0 HG21 VAL A 11 11.148 4.354 -14.463 1.00 22.41 H new ATOM 0 HG22 VAL A 11 10.423 3.507 -13.075 1.00 22.41 H new ATOM 0 HG23 VAL A 11 10.552 2.688 -14.650 1.00 22.41 H new ATOM 137 N ALA A 12 7.192 3.780 -11.883 1.00 15.42 N ATOM 138 CA ALA A 12 7.158 3.688 -10.428 1.00 50.45 C ATOM 139 C ALA A 12 6.717 2.300 -9.976 1.00 41.42 C ATOM 140 O ALA A 12 7.353 1.684 -9.122 1.00 44.44 O ATOM 141 CB ALA A 12 6.234 4.751 -9.854 1.00 15.34 C ATOM 0 H ALA A 12 6.576 4.492 -12.275 1.00 15.42 H new ATOM 0 HA ALA A 12 8.167 3.859 -10.054 1.00 50.45 H new ATOM 0 HB1 ALA A 12 6.218 4.671 -8.767 1.00 15.34 H new ATOM 0 HB2 ALA A 12 6.594 5.739 -10.140 1.00 15.34 H new ATOM 0 HB3 ALA A 12 5.226 4.606 -10.243 1.00 15.34 H new ATOM 146 N ASN A 13 5.623 1.814 -10.554 1.00 44.42 N ATOM 147 CA ASN A 13 5.097 0.499 -10.209 1.00 73.11 C ATOM 148 C ASN A 13 5.890 -0.604 -10.903 1.00 51.14 C ATOM 149 O ASN A 13 5.969 -1.730 -10.412 1.00 0.45 O ATOM 150 CB ASN A 13 3.620 0.401 -10.595 1.00 75.43 C ATOM 151 CG ASN A 13 3.425 0.142 -12.077 1.00 3.20 C ATOM 152 OD1 ASN A 13 3.235 -0.998 -12.500 1.00 20.32 O ATOM 153 ND2 ASN A 13 3.473 1.203 -12.874 1.00 10.53 N ATOM 0 H ASN A 13 5.084 2.311 -11.263 1.00 44.42 H new ATOM 0 HA ASN A 13 5.194 0.368 -9.131 1.00 73.11 H new ATOM 0 HB2 ASN A 13 3.151 -0.400 -10.024 1.00 75.43 H new ATOM 0 HB3 ASN A 13 3.114 1.327 -10.321 1.00 75.43 H new ATOM 0 HD21 ASN A 13 3.350 1.091 -13.880 1.00 10.53 H new ATOM 0 HD22 ASN A 13 3.633 2.130 -12.480 1.00 10.53 H new ATOM 160 N SER A 14 6.476 -0.272 -12.049 1.00 43.01 N ATOM 161 CA SER A 14 7.261 -1.235 -12.813 1.00 40.32 C ATOM 162 C SER A 14 8.323 -1.890 -11.935 1.00 14.54 C ATOM 163 O SER A 14 8.659 -3.060 -12.116 1.00 20.35 O ATOM 164 CB SER A 14 7.925 -0.549 -14.009 1.00 74.01 C ATOM 165 OG SER A 14 8.755 -1.452 -14.719 1.00 35.12 O ATOM 0 H SER A 14 6.422 0.656 -12.469 1.00 43.01 H new ATOM 0 HA SER A 14 6.586 -2.010 -13.176 1.00 40.32 H new ATOM 0 HB2 SER A 14 7.159 -0.153 -14.676 1.00 74.01 H new ATOM 0 HB3 SER A 14 8.517 0.299 -13.664 1.00 74.01 H new ATOM 0 HG SER A 14 9.166 -0.990 -15.479 1.00 35.12 H new ATOM 171 N HIS A 15 8.847 -1.125 -10.982 1.00 21.21 N ATOM 172 CA HIS A 15 9.871 -1.630 -10.074 1.00 33.14 C ATOM 173 C HIS A 15 9.243 -2.158 -8.787 1.00 72.23 C ATOM 174 O HIS A 15 9.354 -3.342 -8.472 1.00 33.11 O ATOM 175 CB HIS A 15 10.881 -0.530 -9.747 1.00 52.35 C ATOM 176 CG HIS A 15 12.267 -0.827 -10.229 1.00 63.43 C ATOM 177 ND1 HIS A 15 13.225 -1.430 -9.441 1.00 72.10 N ATOM 178 CD2 HIS A 15 12.855 -0.604 -11.428 1.00 3.52 C ATOM 179 CE1 HIS A 15 14.342 -1.562 -10.133 1.00 62.42 C ATOM 180 NE2 HIS A 15 14.144 -1.069 -11.342 1.00 63.03 N ATOM 0 H HIS A 15 8.580 -0.154 -10.819 1.00 21.21 H new ATOM 0 HA HIS A 15 10.388 -2.452 -10.570 1.00 33.14 H new ATOM 0 HB2 HIS A 15 10.543 0.406 -10.192 1.00 52.35 H new ATOM 0 HB3 HIS A 15 10.905 -0.379 -8.668 1.00 52.35 H new ATOM 0 HD2 HIS A 15 12.396 -0.146 -12.291 1.00 3.52 H new ATOM 0 HE1 HIS A 15 15.261 -1.999 -9.772 1.00 62.42 H new ATOM 0 HE2 HIS A 15 14.836 -1.039 -12.090 1.00 63.03 H new ATOM 188 N ASN A 16 8.584 -1.271 -8.048 1.00 62.24 N ATOM 189 CA ASN A 16 7.940 -1.648 -6.795 1.00 71.15 C ATOM 190 C ASN A 16 8.916 -2.382 -5.881 1.00 60.32 C ATOM 191 O ASN A 16 10.118 -2.420 -6.142 1.00 1.31 O ATOM 192 CB ASN A 16 6.720 -2.529 -7.070 1.00 72.42 C ATOM 193 CG ASN A 16 5.574 -2.243 -6.119 1.00 20.52 C ATOM 194 OD1 ASN A 16 5.346 -2.986 -5.163 1.00 51.44 O ATOM 195 ND2 ASN A 16 4.846 -1.163 -6.377 1.00 5.11 N ATOM 0 H ASN A 16 8.482 -0.287 -8.295 1.00 62.24 H new ATOM 0 HA ASN A 16 7.616 -0.736 -6.293 1.00 71.15 H new ATOM 0 HB2 ASN A 16 6.385 -2.372 -8.095 1.00 72.42 H new ATOM 0 HB3 ASN A 16 7.006 -3.577 -6.985 1.00 72.42 H new ATOM 0 HD21 ASN A 16 4.062 -0.920 -5.772 1.00 5.11 H new ATOM 0 HD22 ASN A 16 5.071 -0.576 -7.180 1.00 5.11 H new ATOM 201 N ALA A 17 8.390 -2.965 -4.809 1.00 74.42 N ATOM 202 CA ALA A 17 9.213 -3.701 -3.858 1.00 3.12 C ATOM 203 C ALA A 17 8.350 -4.483 -2.874 1.00 31.11 C ATOM 204 O ALA A 17 8.517 -5.691 -2.711 1.00 34.10 O ATOM 205 CB ALA A 17 10.136 -2.748 -3.112 1.00 30.43 C ATOM 0 H ALA A 17 7.397 -2.942 -4.577 1.00 74.42 H new ATOM 0 HA ALA A 17 9.819 -4.415 -4.416 1.00 3.12 H new ATOM 0 HB1 ALA A 17 10.745 -3.311 -2.405 1.00 30.43 H new ATOM 0 HB2 ALA A 17 10.785 -2.238 -3.824 1.00 30.43 H new ATOM 0 HB3 ALA A 17 9.540 -2.012 -2.572 1.00 30.43 H new ATOM 211 N GLY A 18 7.427 -3.786 -2.219 1.00 55.51 N ATOM 212 CA GLY A 18 6.551 -4.432 -1.259 1.00 3.44 C ATOM 213 C GLY A 18 5.914 -3.446 -0.300 1.00 3.53 C ATOM 214 O GLY A 18 6.291 -2.275 -0.239 1.00 15.23 O ATOM 0 H GLY A 18 7.270 -2.785 -2.336 1.00 55.51 H new ATOM 0 HA2 GLY A 18 5.769 -4.973 -1.792 1.00 3.44 H new ATOM 0 HA3 GLY A 18 7.119 -5.170 -0.692 1.00 3.44 H new ATOM 218 N PRO A 19 4.924 -3.919 0.471 1.00 73.03 N ATOM 219 CA PRO A 19 4.211 -3.086 1.444 1.00 22.54 C ATOM 220 C PRO A 19 5.087 -2.707 2.634 1.00 60.13 C ATOM 221 O PRO A 19 4.904 -1.652 3.239 1.00 1.35 O ATOM 222 CB PRO A 19 3.054 -3.981 1.896 1.00 10.23 C ATOM 223 CG PRO A 19 3.536 -5.371 1.663 1.00 3.14 C ATOM 224 CD PRO A 19 4.423 -5.304 0.451 1.00 3.20 C ATOM 0 HA PRO A 19 3.891 -2.138 1.012 1.00 22.54 H new ATOM 0 HB2 PRO A 19 2.813 -3.816 2.946 1.00 10.23 H new ATOM 0 HB3 PRO A 19 2.148 -3.775 1.325 1.00 10.23 H new ATOM 0 HG2 PRO A 19 4.085 -5.744 2.528 1.00 3.14 H new ATOM 0 HG3 PRO A 19 2.700 -6.051 1.498 1.00 3.14 H new ATOM 0 HD2 PRO A 19 5.237 -6.027 0.508 1.00 3.20 H new ATOM 0 HD3 PRO A 19 3.870 -5.518 -0.464 1.00 3.20 H new ATOM 232 N ALA A 20 6.039 -3.574 2.962 1.00 31.52 N ATOM 233 CA ALA A 20 6.945 -3.329 4.078 1.00 55.45 C ATOM 234 C ALA A 20 8.353 -3.019 3.583 1.00 64.23 C ATOM 235 O ALA A 20 9.332 -3.212 4.305 1.00 72.31 O ATOM 236 CB ALA A 20 6.964 -4.526 5.016 1.00 73.33 C ATOM 0 H ALA A 20 6.203 -4.453 2.471 1.00 31.52 H new ATOM 0 HA ALA A 20 6.581 -2.460 4.625 1.00 55.45 H new ATOM 0 HB1 ALA A 20 7.645 -4.329 5.844 1.00 73.33 H new ATOM 0 HB2 ALA A 20 5.961 -4.700 5.405 1.00 73.33 H new ATOM 0 HB3 ALA A 20 7.300 -5.409 4.472 1.00 73.33 H new ATOM 242 N TYR A 21 8.449 -2.539 2.348 1.00 64.20 N ATOM 243 CA TYR A 21 9.739 -2.206 1.756 1.00 65.14 C ATOM 244 C TYR A 21 9.757 -0.761 1.265 1.00 22.54 C ATOM 245 O TYR A 21 8.797 -0.287 0.658 1.00 35.33 O ATOM 246 CB TYR A 21 10.052 -3.154 0.596 1.00 12.32 C ATOM 247 CG TYR A 21 10.310 -4.579 1.031 1.00 12.54 C ATOM 248 CD1 TYR A 21 11.591 -5.115 0.995 1.00 30.41 C ATOM 249 CD2 TYR A 21 9.273 -5.388 1.478 1.00 72.22 C ATOM 250 CE1 TYR A 21 11.832 -6.417 1.391 1.00 55.10 C ATOM 251 CE2 TYR A 21 9.504 -6.690 1.877 1.00 63.20 C ATOM 252 CZ TYR A 21 10.785 -7.200 1.832 1.00 61.14 C ATOM 253 OH TYR A 21 11.020 -8.497 2.227 1.00 34.10 O ATOM 0 H TYR A 21 7.649 -2.372 1.738 1.00 64.20 H new ATOM 0 HA TYR A 21 10.503 -2.319 2.525 1.00 65.14 H new ATOM 0 HB2 TYR A 21 9.219 -3.143 -0.106 1.00 12.32 H new ATOM 0 HB3 TYR A 21 10.926 -2.783 0.060 1.00 12.32 H new ATOM 0 HD1 TYR A 21 12.413 -4.504 0.652 1.00 30.41 H new ATOM 0 HD2 TYR A 21 8.269 -4.992 1.514 1.00 72.22 H new ATOM 0 HE1 TYR A 21 12.834 -6.819 1.355 1.00 55.10 H new ATOM 0 HE2 TYR A 21 8.686 -7.305 2.222 1.00 63.20 H new ATOM 0 HH TYR A 21 10.178 -8.910 2.510 1.00 34.10 H new ATOM 263 N CYS A 22 10.858 -0.066 1.533 1.00 34.30 N ATOM 264 CA CYS A 22 11.004 1.324 1.120 1.00 15.33 C ATOM 265 C CYS A 22 12.052 1.458 0.020 1.00 71.24 C ATOM 266 O CYS A 22 13.235 1.195 0.238 1.00 14.34 O ATOM 267 CB CYS A 22 11.391 2.195 2.317 1.00 12.30 C ATOM 268 SG CYS A 22 10.042 2.458 3.513 1.00 71.10 S ATOM 0 H CYS A 22 11.662 -0.443 2.035 1.00 34.30 H new ATOM 0 HA CYS A 22 10.045 1.663 0.727 1.00 15.33 H new ATOM 0 HB2 CYS A 22 12.233 1.733 2.832 1.00 12.30 H new ATOM 0 HB3 CYS A 22 11.733 3.164 1.952 1.00 12.30 H new ATOM 273 N VAL A 23 11.609 1.868 -1.165 1.00 5.32 N ATOM 274 CA VAL A 23 12.509 2.038 -2.300 1.00 13.41 C ATOM 275 C VAL A 23 12.364 3.427 -2.913 1.00 34.23 C ATOM 276 O VAL A 23 11.252 3.917 -3.109 1.00 65.15 O ATOM 277 CB VAL A 23 12.247 0.979 -3.387 1.00 53.41 C ATOM 278 CG1 VAL A 23 13.236 1.133 -4.532 1.00 25.12 C ATOM 279 CG2 VAL A 23 12.317 -0.420 -2.795 1.00 74.10 C ATOM 0 H VAL A 23 10.633 2.088 -1.364 1.00 5.32 H new ATOM 0 HA VAL A 23 13.524 1.916 -1.921 1.00 13.41 H new ATOM 0 HB VAL A 23 11.243 1.131 -3.784 1.00 53.41 H new ATOM 0 HG11 VAL A 23 13.035 0.376 -5.290 1.00 25.12 H new ATOM 0 HG12 VAL A 23 13.131 2.125 -4.972 1.00 25.12 H new ATOM 0 HG13 VAL A 23 14.251 1.009 -4.155 1.00 25.12 H new ATOM 0 HG21 VAL A 23 12.129 -1.156 -3.577 1.00 74.10 H new ATOM 0 HG22 VAL A 23 13.307 -0.586 -2.370 1.00 74.10 H new ATOM 0 HG23 VAL A 23 11.565 -0.522 -2.013 1.00 74.10 H new ATOM 289 N GLY A 24 13.495 4.056 -3.213 1.00 45.52 N ATOM 290 CA GLY A 24 13.473 5.383 -3.801 1.00 72.04 C ATOM 291 C GLY A 24 14.348 5.485 -5.035 1.00 11.42 C ATOM 292 O GLY A 24 15.559 5.277 -4.964 1.00 62.41 O ATOM 0 H GLY A 24 14.427 3.671 -3.060 1.00 45.52 H new ATOM 0 HA2 GLY A 24 12.448 5.644 -4.064 1.00 72.04 H new ATOM 0 HA3 GLY A 24 13.807 6.110 -3.061 1.00 72.04 H new ATOM 296 N TYR A 25 13.734 5.806 -6.168 1.00 63.14 N ATOM 297 CA TYR A 25 14.465 5.931 -7.424 1.00 11.30 C ATOM 298 C TYR A 25 15.332 7.187 -7.427 1.00 20.44 C ATOM 299 O TYR A 25 14.830 8.303 -7.291 1.00 60.22 O ATOM 300 CB TYR A 25 13.492 5.968 -8.603 1.00 75.13 C ATOM 301 CG TYR A 25 14.043 5.340 -9.864 1.00 3.55 C ATOM 302 CD1 TYR A 25 13.755 4.021 -10.190 1.00 34.03 C ATOM 303 CD2 TYR A 25 14.854 6.066 -10.727 1.00 52.44 C ATOM 304 CE1 TYR A 25 14.257 3.443 -11.340 1.00 11.23 C ATOM 305 CE2 TYR A 25 15.359 5.497 -11.880 1.00 43.31 C ATOM 306 CZ TYR A 25 15.058 4.185 -12.182 1.00 3.52 C ATOM 307 OH TYR A 25 15.561 3.615 -13.328 1.00 61.54 O ATOM 0 H TYR A 25 12.733 5.984 -6.243 1.00 63.14 H new ATOM 0 HA TYR A 25 15.115 5.062 -7.525 1.00 11.30 H new ATOM 0 HB2 TYR A 25 12.574 5.452 -8.322 1.00 75.13 H new ATOM 0 HB3 TYR A 25 13.225 7.004 -8.810 1.00 75.13 H new ATOM 0 HD1 TYR A 25 13.128 3.437 -9.533 1.00 34.03 H new ATOM 0 HD2 TYR A 25 15.094 7.093 -10.493 1.00 52.44 H new ATOM 0 HE1 TYR A 25 14.023 2.416 -11.578 1.00 11.23 H new ATOM 0 HE2 TYR A 25 15.986 6.076 -12.542 1.00 43.31 H new ATOM 0 HH TYR A 25 16.105 4.273 -13.809 1.00 61.54 H new ATOM 317 N CYS A 26 16.638 6.995 -7.582 1.00 53.44 N ATOM 318 CA CYS A 26 17.577 8.110 -7.603 1.00 62.04 C ATOM 319 C CYS A 26 18.730 7.832 -8.564 1.00 74.03 C ATOM 320 O CYS A 26 19.198 6.700 -8.678 1.00 12.01 O ATOM 321 CB CYS A 26 18.122 8.371 -6.198 1.00 3.41 C ATOM 322 SG CYS A 26 16.902 9.084 -5.048 1.00 23.11 S ATOM 0 H CYS A 26 17.070 6.078 -7.695 1.00 53.44 H new ATOM 0 HA CYS A 26 17.044 8.995 -7.949 1.00 62.04 H new ATOM 0 HB2 CYS A 26 18.492 7.433 -5.783 1.00 3.41 H new ATOM 0 HB3 CYS A 26 18.975 9.046 -6.270 1.00 3.41 H new ATOM 327 N GLY A 27 19.182 8.875 -9.254 1.00 65.42 N ATOM 328 CA GLY A 27 20.276 8.723 -10.196 1.00 20.50 C ATOM 329 C GLY A 27 20.402 9.906 -11.134 1.00 52.25 C ATOM 330 O GLY A 27 19.408 10.378 -11.685 1.00 42.40 O ATOM 0 H GLY A 27 18.810 9.822 -9.178 1.00 65.42 H new ATOM 0 HA2 GLY A 27 21.209 8.598 -9.647 1.00 20.50 H new ATOM 0 HA3 GLY A 27 20.125 7.815 -10.780 1.00 20.50 H new ATOM 334 N ASN A 28 21.627 10.388 -11.316 1.00 61.11 N ATOM 335 CA ASN A 28 21.879 11.526 -12.193 1.00 31.31 C ATOM 336 C ASN A 28 21.124 12.761 -11.712 1.00 32.14 C ATOM 337 O ASN A 28 20.787 13.642 -12.502 1.00 33.44 O ATOM 338 CB ASN A 28 21.469 11.191 -13.628 1.00 71.43 C ATOM 339 CG ASN A 28 21.958 12.223 -14.625 1.00 51.34 C ATOM 340 OD1 ASN A 28 22.800 13.062 -14.305 1.00 25.32 O ATOM 341 ND2 ASN A 28 21.430 12.167 -15.842 1.00 54.04 N ATOM 0 H ASN A 28 22.461 10.008 -10.868 1.00 61.11 H new ATOM 0 HA ASN A 28 22.947 11.742 -12.168 1.00 31.31 H new ATOM 0 HB2 ASN A 28 21.867 10.213 -13.898 1.00 71.43 H new ATOM 0 HB3 ASN A 28 20.383 11.120 -13.686 1.00 71.43 H new ATOM 0 HD21 ASN A 28 21.720 12.836 -16.555 1.00 54.04 H new ATOM 0 HD22 ASN A 28 20.735 11.455 -16.064 1.00 54.04 H new ATOM 348 N ASN A 29 20.862 12.818 -10.410 1.00 22.13 N ATOM 349 CA ASN A 29 20.147 13.945 -9.822 1.00 51.15 C ATOM 350 C ASN A 29 20.918 14.521 -8.639 1.00 13.34 C ATOM 351 O ASN A 29 21.228 15.711 -8.607 1.00 4.25 O ATOM 352 CB ASN A 29 18.750 13.511 -9.374 1.00 10.44 C ATOM 353 CG ASN A 29 18.055 12.643 -10.404 1.00 63.42 C ATOM 354 OD1 ASN A 29 17.530 11.506 -9.962 1.00 34.34 O flip ATOM 355 ND2 ASN A 29 17.992 12.990 -11.584 1.00 70.11 N flip ATOM 0 H ASN A 29 21.134 12.097 -9.742 1.00 22.13 H new ATOM 0 HA ASN A 29 20.053 14.720 -10.582 1.00 51.15 H new ATOM 0 HB2 ASN A 29 18.827 12.964 -8.434 1.00 10.44 H new ATOM 0 HB3 ASN A 29 18.143 14.395 -9.179 1.00 10.44 H new ATOM 0 HD21 ASN A 29 18.410 13.873 -11.879 1.00 70.11 H new ATOM 0 HD22 ASN A 29 17.522 12.395 -12.266 1.00 70.11 H new ATOM 362 N GLY A 30 21.224 13.667 -7.666 1.00 51.35 N ATOM 363 CA GLY A 30 21.956 14.109 -6.494 1.00 41.41 C ATOM 364 C GLY A 30 21.632 13.286 -5.264 1.00 23.35 C ATOM 365 O GLY A 30 20.996 12.236 -5.360 1.00 13.43 O ATOM 0 H GLY A 30 20.978 12.677 -7.669 1.00 51.35 H new ATOM 0 HA2 GLY A 30 23.026 14.051 -6.695 1.00 41.41 H new ATOM 0 HA3 GLY A 30 21.724 15.156 -6.298 1.00 41.41 H new ATOM 369 N VAL A 31 22.073 13.760 -4.103 1.00 12.53 N ATOM 370 CA VAL A 31 21.827 13.060 -2.848 1.00 12.54 C ATOM 371 C VAL A 31 20.459 13.418 -2.278 1.00 13.11 C ATOM 372 O VAL A 31 19.724 12.550 -1.807 1.00 30.12 O ATOM 373 CB VAL A 31 22.908 13.388 -1.801 1.00 2.11 C ATOM 374 CG1 VAL A 31 22.658 12.616 -0.514 1.00 53.05 C ATOM 375 CG2 VAL A 31 24.293 13.085 -2.353 1.00 52.32 C ATOM 0 H VAL A 31 22.603 14.626 -4.006 1.00 12.53 H new ATOM 0 HA VAL A 31 21.858 11.993 -3.070 1.00 12.54 H new ATOM 0 HB VAL A 31 22.857 14.453 -1.573 1.00 2.11 H new ATOM 0 HG11 VAL A 31 23.432 12.861 0.213 1.00 53.05 H new ATOM 0 HG12 VAL A 31 21.682 12.887 -0.111 1.00 53.05 H new ATOM 0 HG13 VAL A 31 22.680 11.546 -0.721 1.00 53.05 H new ATOM 0 HG21 VAL A 31 25.045 13.323 -1.600 1.00 52.32 H new ATOM 0 HG22 VAL A 31 24.359 12.028 -2.611 1.00 52.32 H new ATOM 0 HG23 VAL A 31 24.469 13.687 -3.244 1.00 52.32 H new ATOM 385 N VAL A 32 20.122 14.703 -2.325 1.00 13.23 N ATOM 386 CA VAL A 32 18.840 15.177 -1.815 1.00 25.43 C ATOM 387 C VAL A 32 17.684 14.384 -2.413 1.00 20.52 C ATOM 388 O VAL A 32 16.879 13.796 -1.689 1.00 51.04 O ATOM 389 CB VAL A 32 18.634 16.673 -2.118 1.00 71.50 C ATOM 390 CG1 VAL A 32 17.333 17.167 -1.504 1.00 3.42 C ATOM 391 CG2 VAL A 32 19.815 17.486 -1.612 1.00 44.44 C ATOM 0 H VAL A 32 20.719 15.435 -2.711 1.00 13.23 H new ATOM 0 HA VAL A 32 18.856 15.032 -0.735 1.00 25.43 H new ATOM 0 HB VAL A 32 18.570 16.802 -3.198 1.00 71.50 H new ATOM 0 HG11 VAL A 32 17.204 18.226 -1.728 1.00 3.42 H new ATOM 0 HG12 VAL A 32 16.498 16.604 -1.920 1.00 3.42 H new ATOM 0 HG13 VAL A 32 17.364 17.026 -0.424 1.00 3.42 H new ATOM 0 HG21 VAL A 32 19.653 18.541 -1.834 1.00 44.44 H new ATOM 0 HG22 VAL A 32 19.913 17.353 -0.535 1.00 44.44 H new ATOM 0 HG23 VAL A 32 20.727 17.148 -2.104 1.00 44.44 H new ATOM 401 N THR A 33 17.607 14.370 -3.740 1.00 33.10 N ATOM 402 CA THR A 33 16.548 13.650 -4.437 1.00 24.44 C ATOM 403 C THR A 33 16.502 12.188 -4.005 1.00 14.42 C ATOM 404 O THR A 33 15.434 11.654 -3.703 1.00 2.40 O ATOM 405 CB THR A 33 16.735 13.716 -5.964 1.00 60.11 C ATOM 406 OG1 THR A 33 17.583 14.818 -6.307 1.00 30.24 O ATOM 407 CG2 THR A 33 15.394 13.864 -6.667 1.00 61.32 C ATOM 0 H THR A 33 18.266 14.849 -4.354 1.00 33.10 H new ATOM 0 HA THR A 33 15.608 14.135 -4.172 1.00 24.44 H new ATOM 0 HB THR A 33 17.199 12.786 -6.292 1.00 60.11 H new ATOM 0 HG1 THR A 33 17.339 15.155 -7.194 1.00 30.24 H new ATOM 0 HG21 THR A 33 15.551 13.909 -7.745 1.00 61.32 H new ATOM 0 HG22 THR A 33 14.761 13.009 -6.428 1.00 61.32 H new ATOM 0 HG23 THR A 33 14.907 14.780 -6.333 1.00 61.32 H new ATOM 415 N ARG A 34 17.665 11.547 -3.977 1.00 22.12 N ATOM 416 CA ARG A 34 17.756 10.146 -3.582 1.00 43.40 C ATOM 417 C ARG A 34 17.068 9.914 -2.240 1.00 72.13 C ATOM 418 O ARG A 34 16.546 8.831 -1.979 1.00 23.13 O ATOM 419 CB ARG A 34 19.221 9.712 -3.498 1.00 12.32 C ATOM 420 CG ARG A 34 19.414 8.336 -2.882 1.00 53.13 C ATOM 421 CD ARG A 34 19.884 8.432 -1.439 1.00 41.14 C ATOM 422 NE ARG A 34 20.271 7.130 -0.902 1.00 41.41 N ATOM 423 CZ ARG A 34 21.412 6.520 -1.204 1.00 51.41 C ATOM 424 NH1 ARG A 34 21.693 5.337 -0.675 1.00 21.35 N ATOM 425 NH2 ARG A 34 22.273 7.092 -2.034 1.00 64.34 N ATOM 0 H ARG A 34 18.558 11.975 -4.223 1.00 22.12 H new ATOM 0 HA ARG A 34 17.249 9.547 -4.339 1.00 43.40 H new ATOM 0 HB2 ARG A 34 19.650 9.716 -4.500 1.00 12.32 H new ATOM 0 HB3 ARG A 34 19.775 10.445 -2.911 1.00 12.32 H new ATOM 0 HG2 ARG A 34 18.476 7.783 -2.924 1.00 53.13 H new ATOM 0 HG3 ARG A 34 20.142 7.774 -3.466 1.00 53.13 H new ATOM 0 HD2 ARG A 34 20.731 9.116 -1.378 1.00 41.14 H new ATOM 0 HD3 ARG A 34 19.088 8.855 -0.826 1.00 41.14 H new ATOM 0 HE ARG A 34 19.630 6.664 -0.260 1.00 41.41 H new ATOM 0 HH11 ARG A 34 21.033 4.894 -0.036 1.00 21.35 H new ATOM 0 HH12 ARG A 34 22.569 4.870 -0.908 1.00 21.35 H new ATOM 0 HH21 ARG A 34 22.060 8.002 -2.442 1.00 64.34 H new ATOM 0 HH22 ARG A 34 23.148 6.622 -2.264 1.00 64.34 H new ATOM 438 N ASN A 35 17.071 10.939 -1.394 1.00 21.41 N ATOM 439 CA ASN A 35 16.448 10.846 -0.079 1.00 31.44 C ATOM 440 C ASN A 35 14.946 11.096 -0.169 1.00 53.35 C ATOM 441 O ASN A 35 14.147 10.357 0.404 1.00 31.24 O ATOM 442 CB ASN A 35 17.087 11.849 0.883 1.00 14.35 C ATOM 443 CG ASN A 35 18.524 11.498 1.215 1.00 42.21 C ATOM 444 OD1 ASN A 35 19.439 12.417 0.928 1.00 53.43 O flip ATOM 445 ND2 ASN A 35 18.809 10.413 1.723 1.00 13.53 N flip ATOM 0 H ASN A 35 17.498 11.843 -1.596 1.00 21.41 H new ATOM 0 HA ASN A 35 16.608 9.837 0.300 1.00 31.44 H new ATOM 0 HB2 ASN A 35 17.052 12.845 0.441 1.00 14.35 H new ATOM 0 HB3 ASN A 35 16.504 11.888 1.803 1.00 14.35 H new ATOM 0 HD21 ASN A 35 18.073 9.736 1.927 1.00 13.53 H new ATOM 0 HD22 ASN A 35 19.781 10.191 1.940 1.00 13.53 H new ATOM 452 N ALA A 36 14.569 12.144 -0.895 1.00 41.11 N ATOM 453 CA ALA A 36 13.163 12.491 -1.064 1.00 5.14 C ATOM 454 C ALA A 36 12.355 11.290 -1.543 1.00 1.05 C ATOM 455 O ALA A 36 11.245 11.050 -1.071 1.00 75.22 O ATOM 456 CB ALA A 36 13.019 13.650 -2.039 1.00 62.32 C ATOM 0 H ALA A 36 15.218 12.767 -1.375 1.00 41.11 H new ATOM 0 HA ALA A 36 12.770 12.796 -0.094 1.00 5.14 H new ATOM 0 HB1 ALA A 36 11.964 13.898 -2.156 1.00 62.32 H new ATOM 0 HB2 ALA A 36 13.556 14.517 -1.655 1.00 62.32 H new ATOM 0 HB3 ALA A 36 13.434 13.366 -3.006 1.00 62.32 H new ATOM 462 N ASN A 37 12.920 10.539 -2.483 1.00 1.25 N ATOM 463 CA ASN A 37 12.250 9.363 -3.026 1.00 45.22 C ATOM 464 C ASN A 37 12.029 8.313 -1.942 1.00 12.34 C ATOM 465 O ASN A 37 10.894 7.931 -1.656 1.00 45.02 O ATOM 466 CB ASN A 37 13.073 8.766 -4.170 1.00 33.52 C ATOM 467 CG ASN A 37 13.032 9.622 -5.420 1.00 51.34 C ATOM 468 OD1 ASN A 37 12.343 9.138 -6.447 1.00 21.34 O flip ATOM 469 ND2 ASN A 37 13.613 10.707 -5.463 1.00 33.10 N flip ATOM 0 H ASN A 37 13.839 10.724 -2.884 1.00 1.25 H new ATOM 0 HA ASN A 37 11.278 9.673 -3.409 1.00 45.22 H new ATOM 0 HB2 ASN A 37 14.107 8.649 -3.847 1.00 33.52 H new ATOM 0 HB3 ASN A 37 12.697 7.770 -4.403 1.00 33.52 H new ATOM 0 HD21 ASN A 37 14.131 11.041 -4.650 1.00 33.10 H new ATOM 0 HD22 ASN A 37 13.576 11.272 -6.311 1.00 33.10 H new ATOM 476 N ALA A 38 13.121 7.852 -1.341 1.00 34.15 N ATOM 477 CA ALA A 38 13.046 6.849 -0.286 1.00 33.33 C ATOM 478 C ALA A 38 12.154 7.320 0.858 1.00 3.21 C ATOM 479 O ALA A 38 11.587 6.510 1.590 1.00 5.11 O ATOM 480 CB ALA A 38 14.439 6.520 0.230 1.00 60.45 C ATOM 0 H ALA A 38 14.068 8.157 -1.567 1.00 34.15 H new ATOM 0 HA ALA A 38 12.604 5.947 -0.708 1.00 33.33 H new ATOM 0 HB1 ALA A 38 14.368 5.770 1.017 1.00 60.45 H new ATOM 0 HB2 ALA A 38 15.047 6.132 -0.587 1.00 60.45 H new ATOM 0 HB3 ALA A 38 14.901 7.422 0.630 1.00 60.45 H new ATOM 486 N ASN A 39 12.036 8.636 1.006 1.00 32.32 N ATOM 487 CA ASN A 39 11.214 9.215 2.063 1.00 71.14 C ATOM 488 C ASN A 39 9.731 8.996 1.780 1.00 53.14 C ATOM 489 O ASN A 39 8.928 8.842 2.700 1.00 10.43 O ATOM 490 CB ASN A 39 11.503 10.711 2.200 1.00 40.11 C ATOM 491 CG ASN A 39 10.478 11.421 3.063 1.00 3.14 C ATOM 492 OD1 ASN A 39 10.191 10.995 4.182 1.00 2.43 O ATOM 493 ND2 ASN A 39 9.921 12.510 2.546 1.00 62.21 N ATOM 0 H ASN A 39 12.499 9.321 0.408 1.00 32.32 H new ATOM 0 HA ASN A 39 11.465 8.716 2.999 1.00 71.14 H new ATOM 0 HB2 ASN A 39 12.495 10.849 2.631 1.00 40.11 H new ATOM 0 HB3 ASN A 39 11.519 11.167 1.210 1.00 40.11 H new ATOM 0 HD21 ASN A 39 9.225 13.030 3.081 1.00 62.21 H new ATOM 0 HD22 ASN A 39 10.189 12.827 1.614 1.00 62.21 H new ATOM 500 N VAL A 40 9.374 8.983 0.499 1.00 32.52 N ATOM 501 CA VAL A 40 7.988 8.781 0.094 1.00 71.30 C ATOM 502 C VAL A 40 7.598 7.310 0.183 1.00 71.41 C ATOM 503 O VAL A 40 6.437 6.978 0.421 1.00 70.02 O ATOM 504 CB VAL A 40 7.745 9.279 -1.343 1.00 61.11 C ATOM 505 CG1 VAL A 40 6.290 9.081 -1.738 1.00 54.22 C ATOM 506 CG2 VAL A 40 8.148 10.740 -1.475 1.00 63.34 C ATOM 0 H VAL A 40 10.026 9.110 -0.275 1.00 32.52 H new ATOM 0 HA VAL A 40 7.370 9.360 0.781 1.00 71.30 H new ATOM 0 HB VAL A 40 8.364 8.692 -2.022 1.00 61.11 H new ATOM 0 HG11 VAL A 40 6.138 9.439 -2.756 1.00 54.22 H new ATOM 0 HG12 VAL A 40 6.039 8.022 -1.684 1.00 54.22 H new ATOM 0 HG13 VAL A 40 5.649 9.641 -1.057 1.00 54.22 H new ATOM 0 HG21 VAL A 40 7.970 11.076 -2.497 1.00 63.34 H new ATOM 0 HG22 VAL A 40 7.557 11.344 -0.786 1.00 63.34 H new ATOM 0 HG23 VAL A 40 9.206 10.849 -1.237 1.00 63.34 H new ATOM 516 N ALA A 41 8.576 6.431 -0.009 1.00 44.13 N ATOM 517 CA ALA A 41 8.336 4.995 0.052 1.00 64.33 C ATOM 518 C ALA A 41 8.405 4.487 1.488 1.00 14.21 C ATOM 519 O ALA A 41 7.491 3.812 1.963 1.00 2.34 O ATOM 520 CB ALA A 41 9.340 4.254 -0.820 1.00 10.41 C ATOM 0 H ALA A 41 9.543 6.689 -0.208 1.00 44.13 H new ATOM 0 HA ALA A 41 7.332 4.804 -0.326 1.00 64.33 H new ATOM 0 HB1 ALA A 41 9.149 3.182 -0.765 1.00 10.41 H new ATOM 0 HB2 ALA A 41 9.241 4.588 -1.853 1.00 10.41 H new ATOM 0 HB3 ALA A 41 10.350 4.461 -0.468 1.00 10.41 H new ATOM 526 N LYS A 42 9.493 4.816 2.175 1.00 23.55 N ATOM 527 CA LYS A 42 9.682 4.394 3.559 1.00 74.15 C ATOM 528 C LYS A 42 8.475 4.772 4.412 1.00 73.54 C ATOM 529 O LYS A 42 8.136 4.076 5.369 1.00 34.43 O ATOM 530 CB LYS A 42 10.948 5.028 4.139 1.00 71.24 C ATOM 531 CG LYS A 42 10.799 6.506 4.453 1.00 51.31 C ATOM 532 CD LYS A 42 12.104 7.105 4.951 1.00 72.12 C ATOM 533 CE LYS A 42 11.858 8.233 5.941 1.00 54.13 C ATOM 534 NZ LYS A 42 12.965 8.355 6.929 1.00 13.12 N ATOM 0 H LYS A 42 10.258 5.374 1.796 1.00 23.55 H new ATOM 0 HA LYS A 42 9.788 3.309 3.571 1.00 74.15 H new ATOM 0 HB2 LYS A 42 11.225 4.498 5.050 1.00 71.24 H new ATOM 0 HB3 LYS A 42 11.767 4.896 3.432 1.00 71.24 H new ATOM 0 HG2 LYS A 42 10.471 7.037 3.560 1.00 51.31 H new ATOM 0 HG3 LYS A 42 10.024 6.642 5.207 1.00 51.31 H new ATOM 0 HD2 LYS A 42 12.705 6.328 5.425 1.00 72.12 H new ATOM 0 HD3 LYS A 42 12.679 7.481 4.105 1.00 72.12 H new ATOM 0 HE2 LYS A 42 11.748 9.173 5.400 1.00 54.13 H new ATOM 0 HE3 LYS A 42 10.920 8.056 6.467 1.00 54.13 H new ATOM 0 HZ1 LYS A 42 12.760 9.135 7.586 1.00 13.12 H new ATOM 0 HZ2 LYS A 42 13.053 7.467 7.463 1.00 13.12 H new ATOM 0 HZ3 LYS A 42 13.856 8.549 6.429 1.00 13.12 H new ATOM 547 N THR A 43 7.828 5.878 4.057 1.00 31.32 N ATOM 548 CA THR A 43 6.659 6.347 4.790 1.00 52.32 C ATOM 549 C THR A 43 5.385 5.687 4.275 1.00 63.43 C ATOM 550 O THR A 43 4.452 5.439 5.037 1.00 75.31 O ATOM 551 CB THR A 43 6.508 7.877 4.686 1.00 21.24 C ATOM 552 OG1 THR A 43 7.693 8.520 5.169 1.00 62.42 O ATOM 553 CG2 THR A 43 5.304 8.357 5.483 1.00 5.11 C ATOM 0 H THR A 43 8.094 6.465 3.267 1.00 31.32 H new ATOM 0 HA THR A 43 6.810 6.073 5.834 1.00 52.32 H new ATOM 0 HB THR A 43 6.357 8.135 3.638 1.00 21.24 H new ATOM 0 HG1 THR A 43 8.285 8.723 4.415 1.00 62.42 H new ATOM 0 HG21 THR A 43 5.218 9.440 5.395 1.00 5.11 H new ATOM 0 HG22 THR A 43 4.400 7.888 5.095 1.00 5.11 H new ATOM 0 HG23 THR A 43 5.431 8.087 6.531 1.00 5.11 H new ATOM 561 N ALA A 44 5.355 5.403 2.977 1.00 55.34 N ATOM 562 CA ALA A 44 4.196 4.768 2.361 1.00 41.54 C ATOM 563 C ALA A 44 4.065 3.316 2.805 1.00 62.41 C ATOM 564 O ALA A 44 3.028 2.908 3.330 1.00 41.12 O ATOM 565 CB ALA A 44 4.293 4.852 0.844 1.00 15.04 C ATOM 0 H ALA A 44 6.120 5.602 2.332 1.00 55.34 H new ATOM 0 HA ALA A 44 3.303 5.302 2.687 1.00 41.54 H new ATOM 0 HB1 ALA A 44 3.421 4.374 0.397 1.00 15.04 H new ATOM 0 HB2 ALA A 44 4.330 5.898 0.539 1.00 15.04 H new ATOM 0 HB3 ALA A 44 5.197 4.344 0.509 1.00 15.04 H new