USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 309 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00371 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -132:sc= 0.629 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -1.64 X(o=-1.6,f=-1.2) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.0053) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot -95:sc= 0.0334 USER MOD Single : A 34 ASN : amide:sc= -0.77 X(o=-0.77,f=-0.31) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.767 -6.878 6.288 1.00 61.11 N ATOM 2 CA GLY A 1 -19.477 -6.514 6.842 1.00 74.13 C ATOM 3 C GLY A 1 -18.979 -5.178 6.326 1.00 44.43 C ATOM 4 O GLY A 1 -18.663 -5.039 5.144 1.00 23.53 O ATOM 0 H1 GLY A 1 -21.063 -7.798 6.672 1.00 61.11 H new ATOM 0 H2 GLY A 1 -21.470 -6.155 6.542 1.00 61.11 H new ATOM 0 H3 GLY A 1 -20.695 -6.942 5.253 1.00 61.11 H new ATOM 0 HA2 GLY A 1 -19.550 -6.476 7.929 1.00 74.13 H new ATOM 0 HA3 GLY A 1 -18.749 -7.288 6.598 1.00 74.13 H new ATOM 8 N THR A 2 -18.908 -4.190 7.213 1.00 72.05 N ATOM 9 CA THR A 2 -18.448 -2.859 6.841 1.00 21.42 C ATOM 10 C THR A 2 -17.021 -2.900 6.306 1.00 44.21 C ATOM 11 O THR A 2 -16.571 -1.967 5.641 1.00 4.20 O ATOM 12 CB THR A 2 -18.508 -1.888 8.036 1.00 5.40 C ATOM 13 OG1 THR A 2 -18.007 -2.530 9.213 1.00 35.34 O ATOM 14 CG2 THR A 2 -19.934 -1.414 8.276 1.00 22.01 C ATOM 0 H THR A 2 -19.164 -4.288 8.196 1.00 72.05 H new ATOM 0 HA THR A 2 -19.117 -2.502 6.058 1.00 21.42 H new ATOM 0 HB THR A 2 -17.889 -1.021 7.805 1.00 5.40 H new ATOM 0 HG1 THR A 2 -18.047 -1.906 9.968 1.00 35.34 H new ATOM 0 HG21 THR A 2 -19.952 -0.730 9.124 1.00 22.01 H new ATOM 0 HG22 THR A 2 -20.301 -0.900 7.387 1.00 22.01 H new ATOM 0 HG23 THR A 2 -20.572 -2.272 8.488 1.00 22.01 H new ATOM 22 N TRP A 3 -16.316 -3.986 6.598 1.00 73.13 N ATOM 23 CA TRP A 3 -14.939 -4.148 6.145 1.00 30.33 C ATOM 24 C TRP A 3 -14.826 -3.893 4.646 1.00 22.34 C ATOM 25 O TRP A 3 -13.782 -3.460 4.159 1.00 22.32 O ATOM 26 CB TRP A 3 -14.435 -5.555 6.476 1.00 64.51 C ATOM 27 CG TRP A 3 -14.604 -5.923 7.919 1.00 11.44 C ATOM 28 CD1 TRP A 3 -15.628 -6.643 8.466 1.00 64.44 C ATOM 29 CD2 TRP A 3 -13.725 -5.588 8.998 1.00 21.43 C ATOM 30 NE1 TRP A 3 -15.439 -6.775 9.820 1.00 60.51 N ATOM 31 CE2 TRP A 3 -14.277 -6.138 10.172 1.00 21.35 C ATOM 32 CE3 TRP A 3 -12.524 -4.877 9.088 1.00 23.13 C ATOM 33 CZ2 TRP A 3 -13.670 -5.997 11.417 1.00 30.03 C ATOM 34 CZ3 TRP A 3 -11.924 -4.740 10.323 1.00 63.14 C ATOM 35 CH2 TRP A 3 -12.496 -5.297 11.475 1.00 50.43 C ATOM 0 H TRP A 3 -16.674 -4.768 7.146 1.00 73.13 H new ATOM 0 HA TRP A 3 -14.322 -3.416 6.666 1.00 30.33 H new ATOM 0 HB2 TRP A 3 -14.968 -6.278 5.859 1.00 64.51 H new ATOM 0 HB3 TRP A 3 -13.380 -5.627 6.211 1.00 64.51 H new ATOM 0 HD1 TRP A 3 -16.463 -7.049 7.915 1.00 64.44 H new ATOM 0 HE1 TRP A 3 -16.062 -7.267 10.460 1.00 60.51 H new ATOM 0 HE3 TRP A 3 -12.074 -4.443 8.207 1.00 23.13 H new ATOM 0 HZ2 TRP A 3 -14.110 -6.425 12.305 1.00 30.03 H new ATOM 0 HZ3 TRP A 3 -10.996 -4.193 10.403 1.00 63.14 H new ATOM 0 HH2 TRP A 3 -12.001 -5.171 12.426 1.00 50.43 H new ATOM 46 N ASP A 4 -15.906 -4.165 3.920 1.00 54.33 N ATOM 47 CA ASP A 4 -15.927 -3.964 2.478 1.00 65.10 C ATOM 48 C ASP A 4 -15.713 -2.495 2.130 1.00 63.34 C ATOM 49 O ASP A 4 -14.879 -2.160 1.288 1.00 74.31 O ATOM 50 CB ASP A 4 -17.253 -4.451 1.892 1.00 75.52 C ATOM 51 CG ASP A 4 -17.070 -5.596 0.916 1.00 13.31 C ATOM 52 OD1 ASP A 4 -17.585 -5.497 -0.218 1.00 75.50 O ATOM 53 OD2 ASP A 4 -16.411 -6.591 1.284 1.00 14.22 O ATOM 0 H ASP A 4 -16.778 -4.525 4.308 1.00 54.33 H new ATOM 0 HA ASP A 4 -15.112 -4.544 2.045 1.00 65.10 H new ATOM 0 HB2 ASP A 4 -17.909 -4.769 2.702 1.00 75.52 H new ATOM 0 HB3 ASP A 4 -17.749 -3.623 1.386 1.00 75.52 H new ATOM 59 N ASP A 5 -16.470 -1.620 2.784 1.00 44.03 N ATOM 60 CA ASP A 5 -16.362 -0.187 2.545 1.00 73.51 C ATOM 61 C ASP A 5 -15.149 0.395 3.263 1.00 14.15 C ATOM 62 O ASP A 5 -14.394 1.181 2.689 1.00 23.14 O ATOM 63 CB ASP A 5 -17.635 0.525 3.010 1.00 65.52 C ATOM 64 CG ASP A 5 -17.459 2.030 3.092 1.00 51.25 C ATOM 65 OD1 ASP A 5 -16.840 2.605 2.173 1.00 74.35 O ATOM 66 OD2 ASP A 5 -17.941 2.629 4.076 1.00 41.24 O ATOM 0 H ASP A 5 -17.165 -1.879 3.484 1.00 44.03 H new ATOM 0 HA ASP A 5 -16.236 -0.031 1.474 1.00 73.51 H new ATOM 0 HB2 ASP A 5 -18.449 0.294 2.323 1.00 65.52 H new ATOM 0 HB3 ASP A 5 -17.926 0.142 3.988 1.00 65.52 H new ATOM 72 N ILE A 6 -14.967 0.004 4.520 1.00 65.15 N ATOM 73 CA ILE A 6 -13.846 0.489 5.315 1.00 12.45 C ATOM 74 C ILE A 6 -12.515 0.089 4.685 1.00 34.53 C ATOM 75 O ILE A 6 -11.508 0.778 4.849 1.00 72.10 O ATOM 76 CB ILE A 6 -13.902 -0.053 6.754 1.00 51.24 C ATOM 77 CG1 ILE A 6 -15.251 0.279 7.395 1.00 72.53 C ATOM 78 CG2 ILE A 6 -12.761 0.522 7.581 1.00 54.00 C ATOM 79 CD1 ILE A 6 -15.486 -0.428 8.711 1.00 42.42 C ATOM 0 H ILE A 6 -15.581 -0.647 5.009 1.00 65.15 H new ATOM 0 HA ILE A 6 -13.923 1.576 5.342 1.00 12.45 H new ATOM 0 HB ILE A 6 -13.793 -1.137 6.723 1.00 51.24 H new ATOM 0 HG12 ILE A 6 -15.313 1.356 7.554 1.00 72.53 H new ATOM 0 HG13 ILE A 6 -16.049 0.013 6.702 1.00 72.53 H new ATOM 0 HG21 ILE A 6 -12.814 0.129 8.596 1.00 54.00 H new ATOM 0 HG22 ILE A 6 -11.808 0.240 7.132 1.00 54.00 H new ATOM 0 HG23 ILE A 6 -12.842 1.609 7.607 1.00 54.00 H new ATOM 0 HD11 ILE A 6 -16.461 -0.145 9.107 1.00 42.42 H new ATOM 0 HD12 ILE A 6 -15.457 -1.506 8.555 1.00 42.42 H new ATOM 0 HD13 ILE A 6 -14.710 -0.143 9.421 1.00 42.42 H new ATOM 91 N GLY A 7 -12.519 -1.026 3.962 1.00 20.01 N ATOM 92 CA GLY A 7 -11.307 -1.495 3.317 1.00 41.25 C ATOM 93 C GLY A 7 -11.048 -0.805 1.993 1.00 71.02 C ATOM 94 O GLY A 7 -9.901 -0.533 1.641 1.00 14.51 O ATOM 0 H GLY A 7 -13.340 -1.613 3.811 1.00 20.01 H new ATOM 0 HA2 GLY A 7 -10.459 -1.329 3.981 1.00 41.25 H new ATOM 0 HA3 GLY A 7 -11.379 -2.570 3.154 1.00 41.25 H new ATOM 98 N GLN A 8 -12.119 -0.520 1.258 1.00 12.33 N ATOM 99 CA GLN A 8 -12.002 0.142 -0.036 1.00 4.33 C ATOM 100 C GLN A 8 -11.728 1.633 0.138 1.00 35.45 C ATOM 101 O GLN A 8 -12.549 2.473 -0.232 1.00 51.44 O ATOM 102 CB GLN A 8 -13.277 -0.062 -0.856 1.00 52.23 C ATOM 103 CG GLN A 8 -13.063 0.059 -2.355 1.00 25.45 C ATOM 104 CD GLN A 8 -13.375 -1.227 -3.095 1.00 42.34 C ATOM 105 OE1 GLN A 8 -14.485 -1.418 -3.590 1.00 13.31 O ATOM 106 NE2 GLN A 8 -12.392 -2.116 -3.175 1.00 51.12 N ATOM 0 H GLN A 8 -13.076 -0.737 1.536 1.00 12.33 H new ATOM 0 HA GLN A 8 -11.162 -0.304 -0.568 1.00 4.33 H new ATOM 0 HB2 GLN A 8 -13.687 -1.047 -0.635 1.00 52.23 H new ATOM 0 HB3 GLN A 8 -14.021 0.671 -0.543 1.00 52.23 H new ATOM 0 HG2 GLN A 8 -13.692 0.860 -2.744 1.00 25.45 H new ATOM 0 HG3 GLN A 8 -12.029 0.343 -2.549 1.00 25.45 H new ATOM 0 HE21 GLN A 8 -11.487 -1.915 -2.749 1.00 51.12 H new ATOM 0 HE22 GLN A 8 -12.542 -3.000 -3.662 1.00 51.12 H new ATOM 115 N GLY A 9 -10.569 1.954 0.703 1.00 61.21 N ATOM 116 CA GLY A 9 -10.209 3.344 0.917 1.00 42.01 C ATOM 117 C GLY A 9 -8.934 3.496 1.723 1.00 74.12 C ATOM 118 O GLY A 9 -8.098 4.347 1.423 1.00 63.22 O ATOM 0 H GLY A 9 -9.873 1.277 1.016 1.00 61.21 H new ATOM 0 HA2 GLY A 9 -10.086 3.837 -0.047 1.00 42.01 H new ATOM 0 HA3 GLY A 9 -11.024 3.852 1.433 1.00 42.01 H new ATOM 122 N ILE A 10 -8.787 2.668 2.754 1.00 63.31 N ATOM 123 CA ILE A 10 -7.606 2.714 3.606 1.00 55.41 C ATOM 124 C ILE A 10 -6.350 2.338 2.828 1.00 62.03 C ATOM 125 O ILE A 10 -5.234 2.658 3.236 1.00 23.41 O ATOM 126 CB ILE A 10 -7.747 1.771 4.815 1.00 75.13 C ATOM 127 CG1 ILE A 10 -6.515 1.872 5.717 1.00 24.00 C ATOM 128 CG2 ILE A 10 -7.954 0.338 4.349 1.00 64.32 C ATOM 129 CD1 ILE A 10 -6.773 1.442 7.145 1.00 23.43 C ATOM 0 H ILE A 10 -9.471 1.959 3.018 1.00 63.31 H new ATOM 0 HA ILE A 10 -7.516 3.740 3.963 1.00 55.41 H new ATOM 0 HB ILE A 10 -8.621 2.074 5.392 1.00 75.13 H new ATOM 0 HG12 ILE A 10 -5.718 1.257 5.299 1.00 24.00 H new ATOM 0 HG13 ILE A 10 -6.157 2.902 5.715 1.00 24.00 H new ATOM 0 HG21 ILE A 10 -8.052 -0.316 5.216 1.00 64.32 H new ATOM 0 HG22 ILE A 10 -8.860 0.279 3.746 1.00 64.32 H new ATOM 0 HG23 ILE A 10 -7.099 0.023 3.751 1.00 64.32 H new ATOM 0 HD11 ILE A 10 -5.856 1.540 7.726 1.00 23.43 H new ATOM 0 HD12 ILE A 10 -7.548 2.073 7.581 1.00 23.43 H new ATOM 0 HD13 ILE A 10 -7.102 0.403 7.158 1.00 23.43 H new ATOM 141 N GLY A 11 -6.539 1.656 1.702 1.00 13.23 N ATOM 142 CA GLY A 11 -5.413 1.250 0.883 1.00 5.25 C ATOM 143 C GLY A 11 -5.085 2.263 -0.198 1.00 14.31 C ATOM 144 O GLY A 11 -4.467 1.924 -1.206 1.00 4.31 O ATOM 0 H GLY A 11 -7.452 1.378 1.343 1.00 13.23 H new ATOM 0 HA2 GLY A 11 -4.539 1.106 1.518 1.00 5.25 H new ATOM 0 HA3 GLY A 11 -5.633 0.288 0.420 1.00 5.25 H new ATOM 148 N ARG A 12 -5.504 3.506 0.013 1.00 43.14 N ATOM 149 CA ARG A 12 -5.253 4.569 -0.951 1.00 41.43 C ATOM 150 C ARG A 12 -5.209 5.930 -0.261 1.00 30.15 C ATOM 151 O ARG A 12 -4.360 6.767 -0.569 1.00 61.10 O ATOM 152 CB ARG A 12 -6.333 4.569 -2.034 1.00 35.25 C ATOM 153 CG ARG A 12 -6.636 3.188 -2.593 1.00 34.54 C ATOM 154 CD ARG A 12 -7.595 3.263 -3.771 1.00 11.03 C ATOM 155 NE ARG A 12 -8.987 3.116 -3.355 1.00 50.12 N ATOM 156 CZ ARG A 12 -10.016 3.194 -4.191 1.00 74.14 C ATOM 157 NH1 ARG A 12 -9.811 3.414 -5.482 1.00 23.31 N ATOM 158 NH2 ARG A 12 -11.255 3.052 -3.736 1.00 0.20 N ATOM 0 H ARG A 12 -6.019 3.801 0.843 1.00 43.14 H new ATOM 0 HA ARG A 12 -4.284 4.384 -1.414 1.00 41.43 H new ATOM 0 HB2 ARG A 12 -7.248 4.994 -1.622 1.00 35.25 H new ATOM 0 HB3 ARG A 12 -6.018 5.220 -2.849 1.00 35.25 H new ATOM 0 HG2 ARG A 12 -5.708 2.710 -2.907 1.00 34.54 H new ATOM 0 HG3 ARG A 12 -7.067 2.564 -1.810 1.00 34.54 H new ATOM 0 HD2 ARG A 12 -7.468 4.218 -4.281 1.00 11.03 H new ATOM 0 HD3 ARG A 12 -7.347 2.482 -4.490 1.00 11.03 H new ATOM 0 HE ARG A 12 -9.180 2.944 -2.368 1.00 50.12 H new ATOM 0 HH11 ARG A 12 -8.861 3.524 -5.836 1.00 23.31 H new ATOM 0 HH12 ARG A 12 -10.604 3.473 -6.121 1.00 23.31 H new ATOM 0 HH21 ARG A 12 -11.418 2.883 -2.743 1.00 0.20 H new ATOM 0 HH22 ARG A 12 -12.044 3.112 -4.379 1.00 0.20 H new ATOM 172 N VAL A 13 -6.130 6.142 0.674 1.00 64.31 N ATOM 173 CA VAL A 13 -6.197 7.402 1.407 1.00 12.41 C ATOM 174 C VAL A 13 -4.906 7.656 2.178 1.00 64.24 C ATOM 175 O VAL A 13 -4.330 8.742 2.102 1.00 52.21 O ATOM 176 CB VAL A 13 -7.382 7.415 2.392 1.00 64.02 C ATOM 177 CG1 VAL A 13 -7.414 8.722 3.169 1.00 21.32 C ATOM 178 CG2 VAL A 13 -8.691 7.193 1.651 1.00 14.45 C ATOM 0 H VAL A 13 -6.839 5.459 0.942 1.00 64.31 H new ATOM 0 HA VAL A 13 -6.339 8.192 0.670 1.00 12.41 H new ATOM 0 HB VAL A 13 -7.251 6.600 3.104 1.00 64.02 H new ATOM 0 HG11 VAL A 13 -8.257 8.714 3.860 1.00 21.32 H new ATOM 0 HG12 VAL A 13 -6.486 8.835 3.730 1.00 21.32 H new ATOM 0 HG13 VAL A 13 -7.522 9.555 2.475 1.00 21.32 H new ATOM 0 HG21 VAL A 13 -9.518 7.205 2.361 1.00 14.45 H new ATOM 0 HG22 VAL A 13 -8.832 7.986 0.916 1.00 14.45 H new ATOM 0 HG23 VAL A 13 -8.663 6.229 1.143 1.00 14.45 H new ATOM 188 N ALA A 14 -4.458 6.648 2.920 1.00 72.15 N ATOM 189 CA ALA A 14 -3.234 6.763 3.704 1.00 20.30 C ATOM 190 C ALA A 14 -2.071 7.231 2.837 1.00 44.05 C ATOM 191 O ALA A 14 -1.175 7.934 3.311 1.00 4.15 O ATOM 192 CB ALA A 14 -2.903 5.432 4.363 1.00 50.20 C ATOM 0 H ALA A 14 -4.924 5.744 2.995 1.00 72.15 H new ATOM 0 HA ALA A 14 -3.397 7.509 4.481 1.00 20.30 H new ATOM 0 HB1 ALA A 14 -1.987 5.532 4.945 1.00 50.20 H new ATOM 0 HB2 ALA A 14 -3.721 5.138 5.021 1.00 50.20 H new ATOM 0 HB3 ALA A 14 -2.764 4.671 3.595 1.00 50.20 H new ATOM 198 N TYR A 15 -2.086 6.836 1.570 1.00 21.52 N ATOM 199 CA TYR A 15 -1.029 7.213 0.638 1.00 51.01 C ATOM 200 C TYR A 15 -1.135 8.689 0.261 1.00 15.33 C ATOM 201 O TYR A 15 -0.129 9.346 -0.002 1.00 3.21 O ATOM 202 CB TYR A 15 -1.098 6.345 -0.621 1.00 64.12 C ATOM 203 CG TYR A 15 -0.168 6.806 -1.723 1.00 72.42 C ATOM 204 CD1 TYR A 15 1.195 6.942 -1.496 1.00 21.44 C ATOM 205 CD2 TYR A 15 -0.655 7.101 -2.990 1.00 32.53 C ATOM 206 CE1 TYR A 15 2.047 7.362 -2.499 1.00 24.03 C ATOM 207 CE2 TYR A 15 0.188 7.519 -3.999 1.00 45.13 C ATOM 208 CZ TYR A 15 1.539 7.649 -3.750 1.00 42.31 C ATOM 209 OH TYR A 15 2.384 8.066 -4.752 1.00 3.22 O ATOM 0 H TYR A 15 -2.819 6.254 1.163 1.00 21.52 H new ATOM 0 HA TYR A 15 -0.070 7.052 1.130 1.00 51.01 H new ATOM 0 HB2 TYR A 15 -0.854 5.316 -0.357 1.00 64.12 H new ATOM 0 HB3 TYR A 15 -2.121 6.344 -0.997 1.00 64.12 H new ATOM 0 HD1 TYR A 15 1.596 6.716 -0.519 1.00 21.44 H new ATOM 0 HD2 TYR A 15 -1.712 7.001 -3.189 1.00 32.53 H new ATOM 0 HE1 TYR A 15 3.104 7.465 -2.305 1.00 24.03 H new ATOM 0 HE2 TYR A 15 -0.207 7.743 -4.979 1.00 45.13 H new ATOM 0 HH TYR A 15 1.868 8.225 -5.570 1.00 3.22 H new ATOM 219 N TRP A 16 -2.360 9.198 0.239 1.00 1.13 N ATOM 220 CA TRP A 16 -2.599 10.596 -0.105 1.00 42.30 C ATOM 221 C TRP A 16 -2.228 11.514 1.054 1.00 41.11 C ATOM 222 O TRP A 16 -1.582 12.543 0.862 1.00 32.21 O ATOM 223 CB TRP A 16 -4.066 10.805 -0.489 1.00 74.24 C ATOM 224 CG TRP A 16 -4.342 10.550 -1.939 1.00 13.54 C ATOM 225 CD1 TRP A 16 -4.804 9.389 -2.493 1.00 52.42 C ATOM 226 CD2 TRP A 16 -4.174 11.472 -3.020 1.00 1.43 C ATOM 227 NE1 TRP A 16 -4.932 9.535 -3.853 1.00 24.21 N ATOM 228 CE2 TRP A 16 -4.553 10.806 -4.200 1.00 24.42 C ATOM 229 CE3 TRP A 16 -3.742 12.799 -3.104 1.00 32.23 C ATOM 230 CZ2 TRP A 16 -4.512 11.421 -5.449 1.00 3.52 C ATOM 231 CZ3 TRP A 16 -3.701 13.409 -4.344 1.00 53.01 C ATOM 232 CH2 TRP A 16 -4.085 12.720 -5.503 1.00 61.10 C ATOM 0 H TRP A 16 -3.203 8.666 0.455 1.00 1.13 H new ATOM 0 HA TRP A 16 -1.968 10.847 -0.958 1.00 42.30 H new ATOM 0 HB2 TRP A 16 -4.690 10.145 0.114 1.00 74.24 H new ATOM 0 HB3 TRP A 16 -4.356 11.827 -0.246 1.00 74.24 H new ATOM 0 HD1 TRP A 16 -5.035 8.489 -1.942 1.00 52.42 H new ATOM 0 HE1 TRP A 16 -5.256 8.815 -4.499 1.00 24.21 H new ATOM 0 HE3 TRP A 16 -3.446 13.338 -2.216 1.00 32.23 H new ATOM 0 HZ2 TRP A 16 -4.807 10.892 -6.343 1.00 3.52 H new ATOM 0 HZ3 TRP A 16 -3.368 14.433 -4.421 1.00 53.01 H new ATOM 0 HH2 TRP A 16 -4.043 13.224 -6.457 1.00 61.10 H new ATOM 243 N VAL A 17 -2.640 11.132 2.260 1.00 25.03 N ATOM 244 CA VAL A 17 -2.349 11.920 3.451 1.00 1.41 C ATOM 245 C VAL A 17 -0.857 11.913 3.764 1.00 72.23 C ATOM 246 O VAL A 17 -0.307 12.906 4.242 1.00 13.33 O ATOM 247 CB VAL A 17 -3.121 11.392 4.675 1.00 25.45 C ATOM 248 CG1 VAL A 17 -2.733 9.953 4.973 1.00 44.42 C ATOM 249 CG2 VAL A 17 -2.873 12.282 5.884 1.00 31.24 C ATOM 0 H VAL A 17 -3.176 10.282 2.437 1.00 25.03 H new ATOM 0 HA VAL A 17 -2.668 12.941 3.241 1.00 1.41 H new ATOM 0 HB VAL A 17 -4.187 11.414 4.448 1.00 25.45 H new ATOM 0 HG11 VAL A 17 -3.289 9.598 5.841 1.00 44.42 H new ATOM 0 HG12 VAL A 17 -2.967 9.327 4.112 1.00 44.42 H new ATOM 0 HG13 VAL A 17 -1.664 9.900 5.180 1.00 44.42 H new ATOM 0 HG21 VAL A 17 -3.426 11.895 6.740 1.00 31.24 H new ATOM 0 HG22 VAL A 17 -1.808 12.294 6.115 1.00 31.24 H new ATOM 0 HG23 VAL A 17 -3.208 13.296 5.664 1.00 31.24 H new ATOM 259 N GLY A 18 -0.205 10.786 3.490 1.00 34.52 N ATOM 260 CA GLY A 18 1.218 10.672 3.749 1.00 73.31 C ATOM 261 C GLY A 18 2.045 11.569 2.848 1.00 55.42 C ATOM 262 O GLY A 18 2.994 12.211 3.300 1.00 12.12 O ATOM 0 H GLY A 18 -0.637 9.951 3.094 1.00 34.52 H new ATOM 0 HA2 GLY A 18 1.416 10.926 4.790 1.00 73.31 H new ATOM 0 HA3 GLY A 18 1.528 9.636 3.609 1.00 73.31 H new ATOM 266 N LYS A 19 1.687 11.611 1.570 1.00 3.41 N ATOM 267 CA LYS A 19 2.402 12.434 0.601 1.00 53.35 C ATOM 268 C LYS A 19 2.095 13.913 0.813 1.00 64.41 C ATOM 269 O LYS A 19 2.946 14.774 0.586 1.00 43.32 O ATOM 270 CB LYS A 19 2.028 12.024 -0.824 1.00 11.01 C ATOM 271 CG LYS A 19 0.561 12.240 -1.153 1.00 4.51 C ATOM 272 CD LYS A 19 0.270 11.949 -2.617 1.00 73.41 C ATOM 273 CE LYS A 19 -0.120 13.215 -3.368 1.00 44.33 C ATOM 274 NZ LYS A 19 -0.445 12.934 -4.793 1.00 13.13 N ATOM 0 H LYS A 19 0.905 11.084 1.180 1.00 3.41 H new ATOM 0 HA LYS A 19 3.471 12.277 0.748 1.00 53.35 H new ATOM 0 HB2 LYS A 19 2.637 12.591 -1.528 1.00 11.01 H new ATOM 0 HB3 LYS A 19 2.273 10.971 -0.966 1.00 11.01 H new ATOM 0 HG2 LYS A 19 -0.053 11.596 -0.524 1.00 4.51 H new ATOM 0 HG3 LYS A 19 0.283 13.269 -0.923 1.00 4.51 H new ATOM 0 HD2 LYS A 19 1.149 11.504 -3.083 1.00 73.41 H new ATOM 0 HD3 LYS A 19 -0.535 11.218 -2.691 1.00 73.41 H new ATOM 0 HE2 LYS A 19 -0.981 13.675 -2.883 1.00 44.33 H new ATOM 0 HE3 LYS A 19 0.697 13.935 -3.317 1.00 44.33 H new ATOM 0 HZ1 LYS A 19 0.053 13.613 -5.403 1.00 13.13 H new ATOM 0 HZ2 LYS A 19 -0.145 11.968 -5.033 1.00 13.13 H new ATOM 0 HZ3 LYS A 19 -1.471 13.025 -4.940 1.00 13.13 H new ATOM 288 N ALA A 20 0.873 14.203 1.250 1.00 44.22 N ATOM 289 CA ALA A 20 0.457 15.578 1.495 1.00 13.54 C ATOM 290 C ALA A 20 1.139 16.146 2.735 1.00 12.25 C ATOM 291 O ALA A 20 1.302 17.361 2.863 1.00 53.15 O ATOM 292 CB ALA A 20 -1.057 15.650 1.643 1.00 21.44 C ATOM 0 H ALA A 20 0.155 13.504 1.441 1.00 44.22 H new ATOM 0 HA ALA A 20 0.758 16.182 0.639 1.00 13.54 H new ATOM 0 HB1 ALA A 20 -1.356 16.682 1.826 1.00 21.44 H new ATOM 0 HB2 ALA A 20 -1.529 15.292 0.728 1.00 21.44 H new ATOM 0 HB3 ALA A 20 -1.371 15.028 2.481 1.00 21.44 H new ATOM 298 N LEU A 21 1.535 15.261 3.644 1.00 44.21 N ATOM 299 CA LEU A 21 2.200 15.677 4.874 1.00 70.04 C ATOM 300 C LEU A 21 3.707 15.792 4.667 1.00 54.11 C ATOM 301 O LEU A 21 4.379 16.570 5.341 1.00 15.30 O ATOM 302 CB LEU A 21 1.902 14.682 5.997 1.00 53.53 C ATOM 303 CG LEU A 21 1.006 15.192 7.127 1.00 5.51 C ATOM 304 CD1 LEU A 21 -0.398 14.626 6.992 1.00 14.44 C ATOM 305 CD2 LEU A 21 1.600 14.834 8.482 1.00 22.25 C ATOM 0 H LEU A 21 1.407 14.253 3.553 1.00 44.21 H new ATOM 0 HA LEU A 21 1.815 16.658 5.153 1.00 70.04 H new ATOM 0 HB2 LEU A 21 1.434 13.800 5.559 1.00 53.53 H new ATOM 0 HB3 LEU A 21 2.849 14.359 6.429 1.00 53.53 H new ATOM 0 HG LEU A 21 0.946 16.278 7.055 1.00 5.51 H new ATOM 0 HD11 LEU A 21 -1.021 15.000 7.805 1.00 14.44 H new ATOM 0 HD12 LEU A 21 -0.824 14.934 6.037 1.00 14.44 H new ATOM 0 HD13 LEU A 21 -0.357 13.538 7.037 1.00 14.44 H new ATOM 0 HD21 LEU A 21 0.949 15.205 9.274 1.00 22.25 H new ATOM 0 HD22 LEU A 21 1.691 13.751 8.565 1.00 22.25 H new ATOM 0 HD23 LEU A 21 2.585 15.290 8.579 1.00 22.25 H new ATOM 317 N GLY A 22 4.231 15.010 3.728 1.00 34.14 N ATOM 318 CA GLY A 22 5.654 15.041 3.446 1.00 52.51 C ATOM 319 C GLY A 22 6.477 14.410 4.552 1.00 11.41 C ATOM 320 O GLY A 22 7.134 15.108 5.321 1.00 43.40 O ATOM 0 H GLY A 22 3.695 14.356 3.158 1.00 34.14 H new ATOM 0 HA2 GLY A 22 5.847 14.518 2.509 1.00 52.51 H new ATOM 0 HA3 GLY A 22 5.971 16.074 3.305 1.00 52.51 H new ATOM 324 N ASN A 23 6.440 13.084 4.633 1.00 30.13 N ATOM 325 CA ASN A 23 7.186 12.358 5.655 1.00 63.30 C ATOM 326 C ASN A 23 7.448 10.920 5.219 1.00 32.22 C ATOM 327 O ASN A 23 7.507 10.010 6.048 1.00 71.12 O ATOM 328 CB ASN A 23 6.421 12.372 6.980 1.00 51.12 C ATOM 329 CG ASN A 23 6.475 13.722 7.666 1.00 43.41 C ATOM 330 OD1 ASN A 23 5.442 14.306 7.995 1.00 13.01 O ATOM 331 ND2 ASN A 23 7.684 14.226 7.884 1.00 31.44 N ATOM 0 H ASN A 23 5.901 12.490 4.003 1.00 30.13 H new ATOM 0 HA ASN A 23 8.146 12.856 5.793 1.00 63.30 H new ATOM 0 HB2 ASN A 23 5.381 12.102 6.798 1.00 51.12 H new ATOM 0 HB3 ASN A 23 6.836 11.614 7.644 1.00 51.12 H new ATOM 0 HD21 ASN A 23 7.784 15.132 8.341 1.00 31.44 H new ATOM 0 HD22 ASN A 23 8.513 13.707 7.594 1.00 31.44 H new ATOM 338 N LEU A 24 7.604 10.722 3.915 1.00 62.30 N ATOM 339 CA LEU A 24 7.861 9.395 3.368 1.00 53.22 C ATOM 340 C LEU A 24 8.116 9.464 1.866 1.00 60.10 C ATOM 341 O LEU A 24 7.410 8.837 1.077 1.00 74.21 O ATOM 342 CB LEU A 24 6.678 8.467 3.654 1.00 53.41 C ATOM 343 CG LEU A 24 5.323 8.920 3.110 1.00 1.43 C ATOM 344 CD1 LEU A 24 4.465 7.718 2.746 1.00 63.13 C ATOM 345 CD2 LEU A 24 4.608 9.801 4.124 1.00 2.23 C ATOM 0 H LEU A 24 7.557 11.464 3.217 1.00 62.30 H new ATOM 0 HA LEU A 24 8.753 8.997 3.851 1.00 53.22 H new ATOM 0 HB2 LEU A 24 6.904 7.485 3.239 1.00 53.41 H new ATOM 0 HB3 LEU A 24 6.591 8.344 4.734 1.00 53.41 H new ATOM 0 HG LEU A 24 5.493 9.506 2.207 1.00 1.43 H new ATOM 0 HD11 LEU A 24 3.504 8.060 2.361 1.00 63.13 H new ATOM 0 HD12 LEU A 24 4.972 7.127 1.984 1.00 63.13 H new ATOM 0 HD13 LEU A 24 4.303 7.105 3.633 1.00 63.13 H new ATOM 0 HD21 LEU A 24 3.645 10.114 3.719 1.00 2.23 H new ATOM 0 HD22 LEU A 24 4.449 9.240 5.045 1.00 2.23 H new ATOM 0 HD23 LEU A 24 5.216 10.681 4.335 1.00 2.23 H new ATOM 357 N SER A 25 9.133 10.229 1.479 1.00 1.44 N ATOM 358 CA SER A 25 9.481 10.380 0.071 1.00 60.34 C ATOM 359 C SER A 25 10.562 9.382 -0.332 1.00 72.23 C ATOM 360 O SER A 25 10.589 8.906 -1.468 1.00 71.32 O ATOM 361 CB SER A 25 9.959 11.806 -0.206 1.00 61.01 C ATOM 362 OG SER A 25 9.020 12.760 0.259 1.00 13.42 O ATOM 0 H SER A 25 9.729 10.753 2.120 1.00 1.44 H new ATOM 0 HA SER A 25 8.589 10.181 -0.522 1.00 60.34 H new ATOM 0 HB2 SER A 25 10.920 11.971 0.280 1.00 61.01 H new ATOM 0 HB3 SER A 25 10.116 11.938 -1.276 1.00 61.01 H new ATOM 0 HG SER A 25 9.351 13.663 0.071 1.00 13.42 H new ATOM 368 N ASP A 26 11.450 9.071 0.605 1.00 44.35 N ATOM 369 CA ASP A 26 12.532 8.128 0.349 1.00 5.33 C ATOM 370 C ASP A 26 11.991 6.713 0.170 1.00 74.10 C ATOM 371 O ASP A 26 12.530 5.922 -0.605 1.00 63.01 O ATOM 372 CB ASP A 26 13.545 8.158 1.494 1.00 41.14 C ATOM 373 CG ASP A 26 14.557 9.277 1.342 1.00 22.01 C ATOM 374 OD1 ASP A 26 15.025 9.800 2.377 1.00 2.30 O ATOM 375 OD2 ASP A 26 14.882 9.630 0.189 1.00 43.43 O ATOM 0 H ASP A 26 11.442 9.458 1.549 1.00 44.35 H new ATOM 0 HA ASP A 26 13.029 8.427 -0.574 1.00 5.33 H new ATOM 0 HB2 ASP A 26 13.016 8.276 2.440 1.00 41.14 H new ATOM 0 HB3 ASP A 26 14.068 7.203 1.538 1.00 41.14 H new ATOM 381 N VAL A 27 10.921 6.398 0.894 1.00 62.01 N ATOM 382 CA VAL A 27 10.306 5.078 0.816 1.00 55.20 C ATOM 383 C VAL A 27 9.654 4.856 -0.544 1.00 42.33 C ATOM 384 O VAL A 27 9.605 3.733 -1.042 1.00 4.03 O ATOM 385 CB VAL A 27 9.248 4.887 1.919 1.00 21.13 C ATOM 386 CG1 VAL A 27 8.035 5.766 1.653 1.00 64.11 C ATOM 387 CG2 VAL A 27 8.843 3.424 2.019 1.00 70.41 C ATOM 0 H VAL A 27 10.462 7.039 1.541 1.00 62.01 H new ATOM 0 HA VAL A 27 11.103 4.347 0.957 1.00 55.20 H new ATOM 0 HB VAL A 27 9.683 5.187 2.872 1.00 21.13 H new ATOM 0 HG11 VAL A 27 7.298 5.618 2.442 1.00 64.11 H new ATOM 0 HG12 VAL A 27 8.341 6.812 1.634 1.00 64.11 H new ATOM 0 HG13 VAL A 27 7.596 5.499 0.692 1.00 64.11 H new ATOM 0 HG21 VAL A 27 8.095 3.306 2.803 1.00 70.41 H new ATOM 0 HG22 VAL A 27 8.426 3.096 1.067 1.00 70.41 H new ATOM 0 HG23 VAL A 27 9.718 2.820 2.259 1.00 70.41 H new ATOM 397 N ASN A 28 9.156 5.934 -1.139 1.00 30.42 N ATOM 398 CA ASN A 28 8.507 5.856 -2.442 1.00 1.00 C ATOM 399 C ASN A 28 9.516 5.514 -3.533 1.00 64.41 C ATOM 400 O ASN A 28 9.222 4.743 -4.445 1.00 33.10 O ATOM 401 CB ASN A 28 7.815 7.182 -2.770 1.00 21.12 C ATOM 402 CG ASN A 28 6.800 7.043 -3.889 1.00 43.22 C ATOM 403 OD1 ASN A 28 5.801 6.335 -3.752 1.00 51.43 O ATOM 404 ND2 ASN A 28 7.052 7.718 -5.004 1.00 40.04 N ATOM 0 H ASN A 28 9.189 6.872 -0.740 1.00 30.42 H new ATOM 0 HA ASN A 28 7.760 5.063 -2.401 1.00 1.00 H new ATOM 0 HB2 ASN A 28 7.318 7.560 -1.877 1.00 21.12 H new ATOM 0 HB3 ASN A 28 8.565 7.920 -3.053 1.00 21.12 H new ATOM 0 HD21 ASN A 28 6.406 7.662 -5.791 1.00 40.04 H new ATOM 0 HD22 ASN A 28 7.892 8.292 -5.074 1.00 40.04 H new ATOM 411 N GLN A 29 10.709 6.095 -3.433 1.00 14.33 N ATOM 412 CA GLN A 29 11.762 5.852 -4.412 1.00 32.21 C ATOM 413 C GLN A 29 12.442 4.510 -4.155 1.00 5.24 C ATOM 414 O GLN A 29 12.982 3.892 -5.073 1.00 33.33 O ATOM 415 CB GLN A 29 12.796 6.978 -4.369 1.00 22.33 C ATOM 416 CG GLN A 29 13.579 7.037 -3.068 1.00 4.10 C ATOM 417 CD GLN A 29 14.811 7.915 -3.167 1.00 64.12 C ATOM 418 OE1 GLN A 29 14.743 9.125 -2.957 1.00 60.52 O ATOM 419 NE2 GLN A 29 15.947 7.309 -3.490 1.00 51.54 N ATOM 0 H GLN A 29 10.969 6.737 -2.684 1.00 14.33 H new ATOM 0 HA GLN A 29 11.306 5.825 -5.402 1.00 32.21 H new ATOM 0 HB2 GLN A 29 13.493 6.851 -5.197 1.00 22.33 H new ATOM 0 HB3 GLN A 29 12.289 7.931 -4.522 1.00 22.33 H new ATOM 0 HG2 GLN A 29 12.932 7.414 -2.276 1.00 4.10 H new ATOM 0 HG3 GLN A 29 13.878 6.029 -2.783 1.00 4.10 H new ATOM 0 HE21 GLN A 29 15.959 6.303 -3.656 1.00 51.54 H new ATOM 0 HE22 GLN A 29 16.808 7.850 -3.572 1.00 51.54 H new ATOM 428 N ALA A 30 12.414 4.068 -2.903 1.00 30.15 N ATOM 429 CA ALA A 30 13.027 2.799 -2.528 1.00 74.35 C ATOM 430 C ALA A 30 12.348 1.630 -3.237 1.00 44.10 C ATOM 431 O ALA A 30 12.966 0.592 -3.470 1.00 22.01 O ATOM 432 CB ALA A 30 12.965 2.609 -1.020 1.00 41.14 C ATOM 0 H ALA A 30 11.974 4.569 -2.131 1.00 30.15 H new ATOM 0 HA ALA A 30 14.071 2.823 -2.839 1.00 74.35 H new ATOM 0 HB1 ALA A 30 13.426 1.658 -0.754 1.00 41.14 H new ATOM 0 HB2 ALA A 30 13.500 3.422 -0.529 1.00 41.14 H new ATOM 0 HB3 ALA A 30 11.924 2.611 -0.695 1.00 41.14 H new ATOM 438 N SER A 31 11.076 1.809 -3.576 1.00 22.04 N ATOM 439 CA SER A 31 10.314 0.768 -4.255 1.00 24.24 C ATOM 440 C SER A 31 11.006 0.342 -5.547 1.00 20.32 C ATOM 441 O SER A 31 10.793 -0.766 -6.043 1.00 33.53 O ATOM 442 CB SER A 31 8.898 1.258 -4.561 1.00 34.32 C ATOM 443 OG SER A 31 8.837 1.885 -5.832 1.00 51.24 O ATOM 0 H SER A 31 10.552 2.664 -3.392 1.00 22.04 H new ATOM 0 HA SER A 31 10.257 -0.095 -3.591 1.00 24.24 H new ATOM 0 HB2 SER A 31 8.205 0.417 -4.534 1.00 34.32 H new ATOM 0 HB3 SER A 31 8.578 1.960 -3.790 1.00 34.32 H new ATOM 0 HG SER A 31 8.933 2.854 -5.724 1.00 51.24 H new ATOM 449 N ARG A 32 11.835 1.229 -6.085 1.00 2.44 N ATOM 450 CA ARG A 32 12.559 0.947 -7.320 1.00 21.12 C ATOM 451 C ARG A 32 13.621 -0.125 -7.095 1.00 40.23 C ATOM 452 O ARG A 32 14.125 -0.724 -8.046 1.00 65.43 O ATOM 453 CB ARG A 32 13.210 2.223 -7.858 1.00 4.45 C ATOM 454 CG ARG A 32 12.834 2.540 -9.296 1.00 15.23 C ATOM 455 CD ARG A 32 13.555 1.627 -10.275 1.00 53.30 C ATOM 456 NE ARG A 32 14.976 1.947 -10.375 1.00 50.50 N ATOM 457 CZ ARG A 32 15.448 3.000 -11.032 1.00 53.21 C ATOM 458 NH1 ARG A 32 14.616 3.831 -11.643 1.00 44.12 N ATOM 459 NH2 ARG A 32 16.756 3.224 -11.078 1.00 33.31 N ATOM 0 H ARG A 32 12.023 2.149 -5.686 1.00 2.44 H new ATOM 0 HA ARG A 32 11.844 0.576 -8.054 1.00 21.12 H new ATOM 0 HB2 ARG A 32 12.924 3.062 -7.223 1.00 4.45 H new ATOM 0 HB3 ARG A 32 14.293 2.125 -7.788 1.00 4.45 H new ATOM 0 HG2 ARG A 32 11.757 2.433 -9.423 1.00 15.23 H new ATOM 0 HG3 ARG A 32 13.080 3.579 -9.517 1.00 15.23 H new ATOM 0 HD2 ARG A 32 13.438 0.591 -9.958 1.00 53.30 H new ATOM 0 HD3 ARG A 32 13.094 1.713 -11.259 1.00 53.30 H new ATOM 0 HE ARG A 32 15.643 1.328 -9.915 1.00 50.50 H new ATOM 0 HH11 ARG A 32 13.611 3.662 -11.609 1.00 44.12 H new ATOM 0 HH12 ARG A 32 14.981 4.639 -12.147 1.00 44.12 H new ATOM 0 HH21 ARG A 32 17.399 2.587 -10.608 1.00 33.31 H new ATOM 0 HH22 ARG A 32 17.117 4.033 -11.583 1.00 33.31 H new ATOM 473 N ILE A 33 13.958 -0.361 -5.832 1.00 72.24 N ATOM 474 CA ILE A 33 14.960 -1.359 -5.482 1.00 42.44 C ATOM 475 C ILE A 33 14.517 -2.185 -4.279 1.00 24.20 C ATOM 476 O ILE A 33 15.317 -2.899 -3.675 1.00 30.34 O ATOM 477 CB ILE A 33 16.319 -0.707 -5.170 1.00 64.12 C ATOM 478 CG1 ILE A 33 16.596 0.440 -6.144 1.00 24.14 C ATOM 479 CG2 ILE A 33 17.433 -1.743 -5.235 1.00 34.40 C ATOM 480 CD1 ILE A 33 16.115 1.785 -5.645 1.00 24.44 C ATOM 0 H ILE A 33 13.551 0.126 -5.033 1.00 72.24 H new ATOM 0 HA ILE A 33 15.070 -2.012 -6.348 1.00 42.44 H new ATOM 0 HB ILE A 33 16.285 -0.301 -4.159 1.00 64.12 H new ATOM 0 HG12 ILE A 33 17.668 0.494 -6.334 1.00 24.14 H new ATOM 0 HG13 ILE A 33 16.114 0.221 -7.097 1.00 24.14 H new ATOM 0 HG21 ILE A 33 18.387 -1.266 -5.012 1.00 34.40 H new ATOM 0 HG22 ILE A 33 17.241 -2.530 -4.505 1.00 34.40 H new ATOM 0 HG23 ILE A 33 17.469 -2.176 -6.234 1.00 34.40 H new ATOM 0 HD11 ILE A 33 16.344 2.551 -6.386 1.00 24.44 H new ATOM 0 HD12 ILE A 33 15.038 1.749 -5.482 1.00 24.44 H new ATOM 0 HD13 ILE A 33 16.616 2.026 -4.707 1.00 24.44 H new ATOM 492 N ASN A 34 13.237 -2.083 -3.937 1.00 23.35 N ATOM 493 CA ASN A 34 12.686 -2.822 -2.807 1.00 73.45 C ATOM 494 C ASN A 34 11.699 -3.884 -3.281 1.00 35.10 C ATOM 495 O ASN A 34 11.481 -4.889 -2.604 1.00 42.43 O ATOM 496 CB ASN A 34 11.995 -1.864 -1.833 1.00 50.32 C ATOM 497 CG ASN A 34 12.877 -1.503 -0.654 1.00 3.41 C ATOM 498 OD1 ASN A 34 12.654 -1.962 0.467 1.00 32.35 O ATOM 499 ND2 ASN A 34 13.887 -0.678 -0.902 1.00 25.14 N ATOM 0 H ASN A 34 12.562 -1.496 -4.426 1.00 23.35 H new ATOM 0 HA ASN A 34 13.509 -3.320 -2.294 1.00 73.45 H new ATOM 0 HB2 ASN A 34 11.711 -0.955 -2.362 1.00 50.32 H new ATOM 0 HB3 ASN A 34 11.075 -2.322 -1.469 1.00 50.32 H new ATOM 0 HD21 ASN A 34 14.516 -0.400 -0.148 1.00 25.14 H new ATOM 0 HD22 ASN A 34 14.034 -0.322 -1.846 1.00 25.14 H new ATOM 506 N ARG A 35 11.104 -3.653 -4.446 1.00 33.11 N ATOM 507 CA ARG A 35 10.138 -4.589 -5.010 1.00 44.32 C ATOM 508 C ARG A 35 10.775 -5.959 -5.231 1.00 21.31 C ATOM 509 O ARG A 35 10.094 -6.985 -5.198 1.00 60.24 O ATOM 510 CB ARG A 35 9.586 -4.052 -6.332 1.00 65.10 C ATOM 511 CG ARG A 35 8.578 -2.928 -6.159 1.00 53.55 C ATOM 512 CD ARG A 35 7.168 -3.387 -6.500 1.00 41.41 C ATOM 513 NE ARG A 35 6.700 -4.435 -5.595 1.00 71.44 N ATOM 514 CZ ARG A 35 5.418 -4.731 -5.416 1.00 13.23 C ATOM 515 NH1 ARG A 35 4.481 -4.065 -6.077 1.00 62.23 N ATOM 516 NH2 ARG A 35 5.070 -5.697 -4.575 1.00 53.41 N ATOM 0 H ARG A 35 11.273 -2.826 -5.018 1.00 33.11 H new ATOM 0 HA ARG A 35 9.318 -4.698 -4.300 1.00 44.32 H new ATOM 0 HB2 ARG A 35 10.415 -3.695 -6.944 1.00 65.10 H new ATOM 0 HB3 ARG A 35 9.116 -4.869 -6.879 1.00 65.10 H new ATOM 0 HG2 ARG A 35 8.606 -2.568 -5.131 1.00 53.55 H new ATOM 0 HG3 ARG A 35 8.853 -2.089 -6.798 1.00 53.55 H new ATOM 0 HD2 ARG A 35 6.488 -2.536 -6.452 1.00 41.41 H new ATOM 0 HD3 ARG A 35 7.145 -3.756 -7.525 1.00 41.41 H new ATOM 0 HE ARG A 35 7.396 -4.968 -5.073 1.00 71.44 H new ATOM 0 HH11 ARG A 35 4.744 -3.323 -6.725 1.00 62.23 H new ATOM 0 HH12 ARG A 35 3.497 -4.295 -5.937 1.00 62.23 H new ATOM 0 HH21 ARG A 35 5.788 -6.213 -4.066 1.00 53.41 H new ATOM 0 HH22 ARG A 35 4.085 -5.924 -4.438 1.00 53.41 H new ATOM 530 N LYS A 36 12.084 -5.968 -5.457 1.00 60.52 N ATOM 531 CA LYS A 36 12.814 -7.209 -5.682 1.00 11.25 C ATOM 532 C LYS A 36 13.189 -7.870 -4.359 1.00 23.40 C ATOM 533 O LYS A 36 14.361 -8.136 -4.097 1.00 64.25 O ATOM 534 CB LYS A 36 14.075 -6.940 -6.506 1.00 63.03 C ATOM 535 CG LYS A 36 14.982 -5.883 -5.902 1.00 54.15 C ATOM 536 CD LYS A 36 16.425 -6.355 -5.837 1.00 52.54 C ATOM 537 CE LYS A 36 17.194 -5.973 -7.094 1.00 33.43 C ATOM 538 NZ LYS A 36 17.454 -7.153 -7.965 1.00 73.30 N ATOM 0 H LYS A 36 12.662 -5.128 -5.489 1.00 60.52 H new ATOM 0 HA LYS A 36 12.164 -7.888 -6.234 1.00 11.25 H new ATOM 0 HB2 LYS A 36 14.635 -7.869 -6.612 1.00 63.03 H new ATOM 0 HB3 LYS A 36 13.784 -6.627 -7.509 1.00 63.03 H new ATOM 0 HG2 LYS A 36 14.923 -4.970 -6.495 1.00 54.15 H new ATOM 0 HG3 LYS A 36 14.634 -5.634 -4.899 1.00 54.15 H new ATOM 0 HD2 LYS A 36 16.912 -5.920 -4.965 1.00 52.54 H new ATOM 0 HD3 LYS A 36 16.450 -7.437 -5.709 1.00 52.54 H new ATOM 0 HE2 LYS A 36 16.629 -5.227 -7.653 1.00 33.43 H new ATOM 0 HE3 LYS A 36 18.141 -5.512 -6.814 1.00 33.43 H new ATOM 0 HZ1 LYS A 36 17.980 -6.851 -8.810 1.00 73.30 H new ATOM 0 HZ2 LYS A 36 18.015 -7.855 -7.441 1.00 73.30 H new ATOM 0 HZ3 LYS A 36 16.550 -7.578 -8.253 1.00 73.30 H new ATOM 552 N LYS A 37 12.184 -8.129 -3.528 1.00 43.14 N ATOM 553 CA LYS A 37 12.408 -8.760 -2.233 1.00 74.22 C ATOM 554 C LYS A 37 12.174 -10.267 -2.313 1.00 70.42 C ATOM 555 O LYS A 37 12.826 -11.044 -1.616 1.00 34.11 O ATOM 556 CB LYS A 37 11.485 -8.146 -1.177 1.00 4.24 C ATOM 557 CG LYS A 37 12.089 -8.115 0.215 1.00 14.32 C ATOM 558 CD LYS A 37 12.048 -6.718 0.811 1.00 13.54 C ATOM 559 CE LYS A 37 13.021 -6.576 1.970 1.00 72.23 C ATOM 560 NZ LYS A 37 13.875 -5.365 1.832 1.00 55.14 N ATOM 0 H LYS A 37 11.208 -7.912 -3.729 1.00 43.14 H new ATOM 0 HA LYS A 37 13.445 -8.586 -1.947 1.00 74.22 H new ATOM 0 HB2 LYS A 37 11.231 -7.129 -1.476 1.00 4.24 H new ATOM 0 HB3 LYS A 37 10.554 -8.712 -1.147 1.00 4.24 H new ATOM 0 HG2 LYS A 37 11.547 -8.804 0.863 1.00 14.32 H new ATOM 0 HG3 LYS A 37 13.121 -8.463 0.172 1.00 14.32 H new ATOM 0 HD2 LYS A 37 12.289 -5.986 0.041 1.00 13.54 H new ATOM 0 HD3 LYS A 37 11.037 -6.498 1.154 1.00 13.54 H new ATOM 0 HE2 LYS A 37 12.465 -6.524 2.906 1.00 72.23 H new ATOM 0 HE3 LYS A 37 13.653 -7.462 2.024 1.00 72.23 H new ATOM 0 HZ1 LYS A 37 14.525 -5.304 2.642 1.00 55.14 H new ATOM 0 HZ2 LYS A 37 14.425 -5.426 0.951 1.00 55.14 H new ATOM 0 HZ3 LYS A 37 13.273 -4.517 1.806 1.00 55.14 H new ATOM 574 N LYS A 38 11.242 -10.670 -3.169 1.00 22.42 N ATOM 575 CA LYS A 38 10.924 -12.083 -3.343 1.00 33.15 C ATOM 576 C LYS A 38 11.435 -12.594 -4.687 1.00 23.11 C ATOM 577 O LYS A 38 11.789 -13.765 -4.823 1.00 62.04 O ATOM 578 CB LYS A 38 9.413 -12.302 -3.242 1.00 20.00 C ATOM 579 CG LYS A 38 8.968 -12.871 -1.906 1.00 40.53 C ATOM 580 CD LYS A 38 7.841 -13.875 -2.075 1.00 53.11 C ATOM 581 CE LYS A 38 8.336 -15.174 -2.693 1.00 1.51 C ATOM 582 NZ LYS A 38 7.918 -16.361 -1.899 1.00 34.40 N ATOM 0 H LYS A 38 10.693 -10.039 -3.753 1.00 22.42 H new ATOM 0 HA LYS A 38 11.420 -12.643 -2.550 1.00 33.15 H new ATOM 0 HB2 LYS A 38 8.905 -11.352 -3.410 1.00 20.00 H new ATOM 0 HB3 LYS A 38 9.098 -12.977 -4.038 1.00 20.00 H new ATOM 0 HG2 LYS A 38 9.814 -13.352 -1.414 1.00 40.53 H new ATOM 0 HG3 LYS A 38 8.640 -12.060 -1.255 1.00 40.53 H new ATOM 0 HD2 LYS A 38 7.389 -14.082 -1.105 1.00 53.11 H new ATOM 0 HD3 LYS A 38 7.062 -13.446 -2.705 1.00 53.11 H new ATOM 0 HE2 LYS A 38 7.951 -15.263 -3.709 1.00 1.51 H new ATOM 0 HE3 LYS A 38 9.423 -15.150 -2.765 1.00 1.51 H new ATOM 0 HZ1 LYS A 38 8.275 -17.226 -2.353 1.00 34.40 H new ATOM 0 HZ2 LYS A 38 8.307 -16.290 -0.937 1.00 34.40 H new ATOM 0 HZ3 LYS A 38 6.880 -16.398 -1.851 1.00 34.40 H new ATOM 596 N HIS A 39 11.470 -11.705 -5.677 1.00 52.21 N ATOM 597 CA HIS A 39 11.940 -12.069 -7.010 1.00 72.01 C ATOM 598 C HIS A 39 13.440 -11.823 -7.142 1.00 55.34 C ATOM 599 O HIS A 39 14.140 -11.649 -6.145 1.00 45.33 O ATOM 600 CB HIS A 39 11.185 -11.270 -8.073 1.00 52.10 C ATOM 601 CG HIS A 39 10.316 -12.115 -8.953 1.00 62.30 C ATOM 602 ND1 HIS A 39 8.953 -11.940 -9.055 1.00 55.14 N ATOM 603 CD2 HIS A 39 10.625 -13.143 -9.775 1.00 52.44 C ATOM 604 CE1 HIS A 39 8.459 -12.826 -9.901 1.00 33.31 C ATOM 605 NE2 HIS A 39 9.454 -13.569 -10.352 1.00 60.40 N ATOM 0 H HIS A 39 11.180 -10.732 -5.582 1.00 52.21 H new ATOM 0 HA HIS A 39 11.749 -13.132 -7.160 1.00 72.01 H new ATOM 0 HB2 HIS A 39 10.568 -10.519 -7.581 1.00 52.10 H new ATOM 0 HB3 HIS A 39 11.905 -10.735 -8.693 1.00 52.10 H new ATOM 0 HD2 HIS A 39 11.609 -13.553 -9.946 1.00 52.44 H new ATOM 0 HE1 HIS A 39 7.420 -12.926 -10.177 1.00 33.31 H new ATOM 0 HE2 HIS A 39 9.367 -14.335 -11.020 1.00 60.40 H new TER 614 HIS A 39