USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=6 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+ 136:sc= 0.00446 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.271 USER MOD Single : A 8 GLN : amide:sc= 0.503 K(o=0.5,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.0144 X(o=-0.014,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-3e-05) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.07) USER MOD Single : A 31 SER OG : rot -98:sc= 1.28 USER MOD Single : A 34 ASN : amide:sc= -0.327 X(o=-0.33,f=0) 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 HE2:sc= 0.262 K(o=0.26,f=-0.92) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.483 -8.729 10.032 1.00 74.35 N ATOM 2 CA GLY A 1 -6.425 -7.478 9.297 1.00 11.13 C ATOM 3 C GLY A 1 -7.761 -7.103 8.686 1.00 4.54 C ATOM 4 O GLY A 1 -8.486 -7.964 8.186 1.00 34.15 O ATOM 0 H1 GLY A 1 -5.649 -9.306 9.801 1.00 74.35 H new ATOM 0 H2 GLY A 1 -6.495 -8.532 11.053 1.00 74.35 H new ATOM 0 H3 GLY A 1 -7.346 -9.246 9.769 1.00 74.35 H new ATOM 0 HA2 GLY A 1 -6.098 -6.682 9.966 1.00 11.13 H new ATOM 0 HA3 GLY A 1 -5.677 -7.558 8.508 1.00 11.13 H new ATOM 8 N THR A 2 -8.087 -5.817 8.723 1.00 44.24 N ATOM 9 CA THR A 2 -9.344 -5.329 8.171 1.00 5.31 C ATOM 10 C THR A 2 -9.435 -3.809 8.264 1.00 41.41 C ATOM 11 O THR A 2 -10.525 -3.250 8.384 1.00 64.14 O ATOM 12 CB THR A 2 -10.554 -5.950 8.895 1.00 45.12 C ATOM 13 OG1 THR A 2 -10.148 -6.477 10.163 1.00 43.13 O ATOM 14 CG2 THR A 2 -11.178 -7.054 8.058 1.00 10.14 C ATOM 0 H THR A 2 -7.497 -5.092 9.131 1.00 44.24 H new ATOM 0 HA THR A 2 -9.364 -5.627 7.123 1.00 5.31 H new ATOM 0 HB THR A 2 -11.298 -5.168 9.048 1.00 45.12 H new ATOM 0 HG1 THR A 2 -10.923 -6.869 10.618 1.00 43.13 H new ATOM 0 HG21 THR A 2 -12.030 -7.477 8.590 1.00 10.14 H new ATOM 0 HG22 THR A 2 -11.513 -6.643 7.105 1.00 10.14 H new ATOM 0 HG23 THR A 2 -10.439 -7.835 7.877 1.00 10.14 H new ATOM 22 N TRP A 3 -8.283 -3.149 8.206 1.00 75.42 N ATOM 23 CA TRP A 3 -8.233 -1.693 8.284 1.00 71.13 C ATOM 24 C TRP A 3 -8.779 -1.062 7.008 1.00 20.12 C ATOM 25 O TRP A 3 -9.263 0.070 7.023 1.00 2.03 O ATOM 26 CB TRP A 3 -6.799 -1.224 8.526 1.00 45.32 C ATOM 27 CG TRP A 3 -6.261 -1.624 9.868 1.00 35.41 C ATOM 28 CD1 TRP A 3 -5.355 -2.612 10.128 1.00 21.44 C ATOM 29 CD2 TRP A 3 -6.599 -1.043 11.133 1.00 15.41 C ATOM 30 NE1 TRP A 3 -5.111 -2.682 11.477 1.00 73.03 N ATOM 31 CE2 TRP A 3 -5.860 -1.730 12.117 1.00 15.15 C ATOM 32 CE3 TRP A 3 -7.454 -0.013 11.531 1.00 44.04 C ATOM 33 CZ2 TRP A 3 -5.952 -1.417 13.470 1.00 22.52 C ATOM 34 CZ3 TRP A 3 -7.543 0.296 12.875 1.00 21.41 C ATOM 35 CH2 TRP A 3 -6.795 -0.402 13.832 1.00 24.23 C ATOM 0 H TRP A 3 -7.373 -3.598 8.105 1.00 75.42 H new ATOM 0 HA TRP A 3 -8.857 -1.376 9.120 1.00 71.13 H new ATOM 0 HB2 TRP A 3 -6.155 -1.633 7.748 1.00 45.32 H new ATOM 0 HB3 TRP A 3 -6.759 -0.138 8.435 1.00 45.32 H new ATOM 0 HD1 TRP A 3 -4.898 -3.245 9.382 1.00 21.44 H new ATOM 0 HE1 TRP A 3 -4.474 -3.338 11.930 1.00 73.03 H new ATOM 0 HE3 TRP A 3 -8.035 0.532 10.802 1.00 44.04 H new ATOM 0 HZ2 TRP A 3 -5.378 -1.957 14.209 1.00 22.52 H new ATOM 0 HZ3 TRP A 3 -8.202 1.090 13.194 1.00 21.41 H new ATOM 0 HH2 TRP A 3 -6.885 -0.134 14.874 1.00 24.23 H new ATOM 46 N ASP A 4 -8.698 -1.799 5.906 1.00 51.21 N ATOM 47 CA ASP A 4 -9.186 -1.310 4.622 1.00 13.52 C ATOM 48 C ASP A 4 -10.710 -1.343 4.570 1.00 72.14 C ATOM 49 O ASP A 4 -11.346 -0.398 4.102 1.00 12.44 O ATOM 50 CB ASP A 4 -8.608 -2.148 3.481 1.00 44.40 C ATOM 51 CG ASP A 4 -7.670 -1.351 2.595 1.00 2.32 C ATOM 52 OD1 ASP A 4 -6.530 -1.811 2.370 1.00 32.34 O ATOM 53 OD2 ASP A 4 -8.075 -0.269 2.126 1.00 12.03 O ATOM 0 H ASP A 4 -8.299 -2.737 5.876 1.00 51.21 H new ATOM 0 HA ASP A 4 -8.859 -0.277 4.507 1.00 13.52 H new ATOM 0 HB2 ASP A 4 -8.073 -3.002 3.896 1.00 44.40 H new ATOM 0 HB3 ASP A 4 -9.423 -2.546 2.877 1.00 44.40 H new ATOM 59 N ASP A 5 -11.290 -2.435 5.054 1.00 73.23 N ATOM 60 CA ASP A 5 -12.740 -2.592 5.064 1.00 21.04 C ATOM 61 C ASP A 5 -13.362 -1.819 6.223 1.00 1.25 C ATOM 62 O ASP A 5 -14.378 -1.144 6.057 1.00 4.21 O ATOM 63 CB ASP A 5 -13.115 -4.071 5.163 1.00 3.41 C ATOM 64 CG ASP A 5 -14.164 -4.471 4.144 1.00 33.45 C ATOM 65 OD1 ASP A 5 -15.125 -3.699 3.946 1.00 23.01 O ATOM 66 OD2 ASP A 5 -14.023 -5.558 3.544 1.00 22.31 O ATOM 0 H ASP A 5 -10.778 -3.226 5.445 1.00 73.23 H new ATOM 0 HA ASP A 5 -13.130 -2.189 4.130 1.00 21.04 H new ATOM 0 HB2 ASP A 5 -12.222 -4.680 5.019 1.00 3.41 H new ATOM 0 HB3 ASP A 5 -13.487 -4.282 6.165 1.00 3.41 H new ATOM 72 N ILE A 6 -12.747 -1.925 7.397 1.00 44.11 N ATOM 73 CA ILE A 6 -13.239 -1.237 8.582 1.00 13.03 C ATOM 74 C ILE A 6 -12.919 0.253 8.526 1.00 62.12 C ATOM 75 O ILE A 6 -13.644 1.077 9.084 1.00 62.24 O ATOM 76 CB ILE A 6 -12.639 -1.830 9.869 1.00 30.14 C ATOM 77 CG1 ILE A 6 -13.012 -3.309 9.996 1.00 13.23 C ATOM 78 CG2 ILE A 6 -13.118 -1.052 11.086 1.00 4.20 C ATOM 79 CD1 ILE A 6 -12.315 -4.012 11.140 1.00 25.03 C ATOM 0 H ILE A 6 -11.906 -2.482 7.551 1.00 44.11 H new ATOM 0 HA ILE A 6 -14.320 -1.374 8.598 1.00 13.03 H new ATOM 0 HB ILE A 6 -11.553 -1.750 9.816 1.00 30.14 H new ATOM 0 HG12 ILE A 6 -14.090 -3.393 10.132 1.00 13.23 H new ATOM 0 HG13 ILE A 6 -12.767 -3.818 9.064 1.00 13.23 H new ATOM 0 HG21 ILE A 6 -12.685 -1.484 11.988 1.00 4.20 H new ATOM 0 HG22 ILE A 6 -12.808 -0.011 10.997 1.00 4.20 H new ATOM 0 HG23 ILE A 6 -14.205 -1.103 11.146 1.00 4.20 H new ATOM 0 HD11 ILE A 6 -12.627 -5.056 11.170 1.00 25.03 H new ATOM 0 HD12 ILE A 6 -11.236 -3.960 10.996 1.00 25.03 H new ATOM 0 HD13 ILE A 6 -12.579 -3.528 12.080 1.00 25.03 H new ATOM 91 N GLY A 7 -11.828 0.592 7.845 1.00 25.42 N ATOM 92 CA GLY A 7 -11.431 1.984 7.726 1.00 14.13 C ATOM 93 C GLY A 7 -12.159 2.701 6.606 1.00 42.40 C ATOM 94 O GLY A 7 -12.599 3.838 6.772 1.00 22.24 O ATOM 0 H GLY A 7 -11.213 -0.071 7.374 1.00 25.42 H new ATOM 0 HA2 GLY A 7 -11.626 2.496 8.668 1.00 14.13 H new ATOM 0 HA3 GLY A 7 -10.357 2.038 7.550 1.00 14.13 H new ATOM 98 N GLN A 8 -12.282 2.036 5.461 1.00 51.31 N ATOM 99 CA GLN A 8 -12.958 2.618 4.309 1.00 21.41 C ATOM 100 C GLN A 8 -12.437 4.023 4.025 1.00 33.52 C ATOM 101 O GLN A 8 -13.175 5.003 4.131 1.00 12.40 O ATOM 102 CB GLN A 8 -14.468 2.660 4.544 1.00 30.43 C ATOM 103 CG GLN A 8 -15.280 2.805 3.267 1.00 65.21 C ATOM 104 CD GLN A 8 -16.413 3.803 3.405 1.00 2.32 C ATOM 105 OE1 GLN A 8 -17.587 3.434 3.371 1.00 22.12 O ATOM 106 NE2 GLN A 8 -16.064 5.075 3.564 1.00 25.54 N ATOM 0 H GLN A 8 -11.922 1.094 5.307 1.00 51.31 H new ATOM 0 HA GLN A 8 -12.750 1.990 3.443 1.00 21.41 H new ATOM 0 HB2 GLN A 8 -14.773 1.748 5.057 1.00 30.43 H new ATOM 0 HB3 GLN A 8 -14.701 3.492 5.209 1.00 30.43 H new ATOM 0 HG2 GLN A 8 -14.622 3.118 2.456 1.00 65.21 H new ATOM 0 HG3 GLN A 8 -15.689 1.834 2.989 1.00 65.21 H new ATOM 0 HE21 GLN A 8 -15.078 5.334 3.586 1.00 25.54 H new ATOM 0 HE22 GLN A 8 -16.782 5.792 3.664 1.00 25.54 H new ATOM 115 N GLY A 9 -11.161 4.115 3.664 1.00 1.12 N ATOM 116 CA GLY A 9 -10.563 5.405 3.372 1.00 52.10 C ATOM 117 C GLY A 9 -9.078 5.305 3.085 1.00 32.42 C ATOM 118 O GLY A 9 -8.557 6.007 2.217 1.00 14.14 O ATOM 0 H GLY A 9 -10.530 3.319 3.568 1.00 1.12 H new ATOM 0 HA2 GLY A 9 -11.067 5.849 2.513 1.00 52.10 H new ATOM 0 HA3 GLY A 9 -10.722 6.075 4.217 1.00 52.10 H new ATOM 122 N ILE A 10 -8.394 4.432 3.818 1.00 10.45 N ATOM 123 CA ILE A 10 -6.961 4.243 3.637 1.00 61.34 C ATOM 124 C ILE A 10 -6.620 3.978 2.175 1.00 15.33 C ATOM 125 O ILE A 10 -5.532 4.317 1.708 1.00 73.40 O ATOM 126 CB ILE A 10 -6.434 3.076 4.495 1.00 43.25 C ATOM 127 CG1 ILE A 10 -4.909 2.993 4.400 1.00 43.05 C ATOM 128 CG2 ILE A 10 -7.070 1.766 4.055 1.00 65.22 C ATOM 129 CD1 ILE A 10 -4.257 2.417 5.638 1.00 43.33 C ATOM 0 H ILE A 10 -8.809 3.845 4.542 1.00 10.45 H new ATOM 0 HA ILE A 10 -6.479 5.167 3.958 1.00 61.34 H new ATOM 0 HB ILE A 10 -6.705 3.257 5.535 1.00 43.25 H new ATOM 0 HG12 ILE A 10 -4.639 2.381 3.539 1.00 43.05 H new ATOM 0 HG13 ILE A 10 -4.509 3.991 4.220 1.00 43.05 H new ATOM 0 HG21 ILE A 10 -6.688 0.951 4.670 1.00 65.22 H new ATOM 0 HG22 ILE A 10 -8.152 1.830 4.169 1.00 65.22 H new ATOM 0 HG23 ILE A 10 -6.826 1.576 3.010 1.00 65.22 H new ATOM 0 HD11 ILE A 10 -3.176 2.388 5.500 1.00 43.33 H new ATOM 0 HD12 ILE A 10 -4.496 3.041 6.499 1.00 43.33 H new ATOM 0 HD13 ILE A 10 -4.628 1.406 5.808 1.00 43.33 H new ATOM 141 N GLY A 11 -7.557 3.370 1.455 1.00 74.31 N ATOM 142 CA GLY A 11 -7.339 3.069 0.053 1.00 22.24 C ATOM 143 C GLY A 11 -7.170 4.320 -0.788 1.00 61.01 C ATOM 144 O GLY A 11 -6.206 4.444 -1.543 1.00 12.33 O ATOM 0 H GLY A 11 -8.465 3.080 1.819 1.00 74.31 H new ATOM 0 HA2 GLY A 11 -6.452 2.444 -0.048 1.00 22.24 H new ATOM 0 HA3 GLY A 11 -8.181 2.490 -0.327 1.00 22.24 H new ATOM 148 N ARG A 12 -8.110 5.250 -0.657 1.00 21.34 N ATOM 149 CA ARG A 12 -8.063 6.497 -1.414 1.00 50.23 C ATOM 150 C ARG A 12 -7.049 7.462 -0.806 1.00 64.11 C ATOM 151 O ARG A 12 -6.416 8.243 -1.519 1.00 74.33 O ATOM 152 CB ARG A 12 -9.446 7.150 -1.449 1.00 22.30 C ATOM 153 CG ARG A 12 -10.520 6.267 -2.064 1.00 54.31 C ATOM 154 CD ARG A 12 -10.250 6.004 -3.537 1.00 52.42 C ATOM 155 NE ARG A 12 -11.159 5.004 -4.090 1.00 12.24 N ATOM 156 CZ ARG A 12 -12.446 5.233 -4.327 1.00 23.20 C ATOM 157 NH1 ARG A 12 -12.972 6.420 -4.061 1.00 2.44 N ATOM 158 NH2 ARG A 12 -13.209 4.273 -4.833 1.00 15.13 N ATOM 0 H ARG A 12 -8.913 5.165 -0.034 1.00 21.34 H new ATOM 0 HA ARG A 12 -7.753 6.264 -2.433 1.00 50.23 H new ATOM 0 HB2 ARG A 12 -9.741 7.412 -0.433 1.00 22.30 H new ATOM 0 HB3 ARG A 12 -9.385 8.081 -2.013 1.00 22.30 H new ATOM 0 HG2 ARG A 12 -10.565 5.320 -1.527 1.00 54.31 H new ATOM 0 HG3 ARG A 12 -11.493 6.744 -1.951 1.00 54.31 H new ATOM 0 HD2 ARG A 12 -10.351 6.934 -4.096 1.00 52.42 H new ATOM 0 HD3 ARG A 12 -9.221 5.667 -3.662 1.00 52.42 H new ATOM 0 HE ARG A 12 -10.786 4.080 -4.306 1.00 12.24 H new ATOM 0 HH11 ARG A 12 -12.388 7.161 -3.673 1.00 2.44 H new ATOM 0 HH12 ARG A 12 -13.960 6.592 -4.244 1.00 2.44 H new ATOM 0 HH21 ARG A 12 -12.808 3.358 -5.040 1.00 15.13 H new ATOM 0 HH22 ARG A 12 -14.197 4.449 -5.015 1.00 15.13 H new ATOM 172 N VAL A 13 -6.899 7.403 0.513 1.00 33.45 N ATOM 173 CA VAL A 13 -5.961 8.271 1.215 1.00 50.52 C ATOM 174 C VAL A 13 -4.519 7.894 0.898 1.00 14.54 C ATOM 175 O VAL A 13 -3.667 8.760 0.709 1.00 11.44 O ATOM 176 CB VAL A 13 -6.174 8.210 2.739 1.00 41.35 C ATOM 177 CG1 VAL A 13 -5.168 9.100 3.455 1.00 12.53 C ATOM 178 CG2 VAL A 13 -7.598 8.607 3.096 1.00 54.01 C ATOM 0 H VAL A 13 -7.415 6.763 1.117 1.00 33.45 H new ATOM 0 HA VAL A 13 -6.151 9.287 0.869 1.00 50.52 H new ATOM 0 HB VAL A 13 -6.015 7.183 3.069 1.00 41.35 H new ATOM 0 HG11 VAL A 13 -5.334 9.044 4.531 1.00 12.53 H new ATOM 0 HG12 VAL A 13 -4.157 8.764 3.226 1.00 12.53 H new ATOM 0 HG13 VAL A 13 -5.292 10.130 3.122 1.00 12.53 H new ATOM 0 HG21 VAL A 13 -7.729 8.558 4.177 1.00 54.01 H new ATOM 0 HG22 VAL A 13 -7.789 9.624 2.753 1.00 54.01 H new ATOM 0 HG23 VAL A 13 -8.298 7.924 2.614 1.00 54.01 H new ATOM 188 N ALA A 14 -4.253 6.592 0.842 1.00 55.53 N ATOM 189 CA ALA A 14 -2.914 6.097 0.546 1.00 23.42 C ATOM 190 C ALA A 14 -2.382 6.701 -0.750 1.00 10.24 C ATOM 191 O ALA A 14 -1.176 6.895 -0.908 1.00 52.15 O ATOM 192 CB ALA A 14 -2.918 4.578 0.461 1.00 11.13 C ATOM 0 H ALA A 14 -4.948 5.861 0.998 1.00 55.53 H new ATOM 0 HA ALA A 14 -2.253 6.401 1.357 1.00 23.42 H new ATOM 0 HB1 ALA A 14 -1.911 4.223 0.239 1.00 11.13 H new ATOM 0 HB2 ALA A 14 -3.248 4.161 1.412 1.00 11.13 H new ATOM 0 HB3 ALA A 14 -3.597 4.260 -0.330 1.00 11.13 H new ATOM 198 N TYR A 15 -3.288 6.993 -1.678 1.00 42.33 N ATOM 199 CA TYR A 15 -2.908 7.570 -2.962 1.00 14.33 C ATOM 200 C TYR A 15 -2.528 9.038 -2.807 1.00 4.11 C ATOM 201 O TYR A 15 -1.687 9.554 -3.544 1.00 44.44 O ATOM 202 CB TYR A 15 -4.055 7.431 -3.965 1.00 5.45 C ATOM 203 CG TYR A 15 -3.810 8.159 -5.268 1.00 44.23 C ATOM 204 CD1 TYR A 15 -3.018 7.600 -6.262 1.00 11.35 C ATOM 205 CD2 TYR A 15 -4.373 9.408 -5.504 1.00 53.42 C ATOM 206 CE1 TYR A 15 -2.792 8.262 -7.452 1.00 30.14 C ATOM 207 CE2 TYR A 15 -4.153 10.076 -6.692 1.00 34.22 C ATOM 208 CZ TYR A 15 -3.363 9.500 -7.662 1.00 4.13 C ATOM 209 OH TYR A 15 -3.141 10.163 -8.848 1.00 3.12 O ATOM 0 H TYR A 15 -4.290 6.839 -1.565 1.00 42.33 H new ATOM 0 HA TYR A 15 -2.040 7.026 -3.335 1.00 14.33 H new ATOM 0 HB2 TYR A 15 -4.218 6.374 -4.174 1.00 5.45 H new ATOM 0 HB3 TYR A 15 -4.971 7.811 -3.512 1.00 5.45 H new ATOM 0 HD1 TYR A 15 -2.571 6.630 -6.101 1.00 11.35 H new ATOM 0 HD2 TYR A 15 -4.993 9.863 -4.746 1.00 53.42 H new ATOM 0 HE1 TYR A 15 -2.172 7.813 -8.214 1.00 30.14 H new ATOM 0 HE2 TYR A 15 -4.598 11.046 -6.860 1.00 34.22 H new ATOM 0 HH TYR A 15 -3.615 11.021 -8.837 1.00 3.12 H new ATOM 219 N TRP A 16 -3.154 9.707 -1.846 1.00 61.34 N ATOM 220 CA TRP A 16 -2.882 11.118 -1.594 1.00 50.54 C ATOM 221 C TRP A 16 -1.568 11.292 -0.839 1.00 14.23 C ATOM 222 O TRP A 16 -0.762 12.163 -1.168 1.00 12.15 O ATOM 223 CB TRP A 16 -4.029 11.744 -0.799 1.00 41.03 C ATOM 224 CG TRP A 16 -5.157 12.222 -1.662 1.00 1.45 C ATOM 225 CD1 TRP A 16 -6.301 11.541 -1.967 1.00 63.33 C ATOM 226 CD2 TRP A 16 -5.249 13.483 -2.333 1.00 23.12 C ATOM 227 NE1 TRP A 16 -7.098 12.302 -2.786 1.00 35.13 N ATOM 228 CE2 TRP A 16 -6.475 13.500 -3.025 1.00 22.33 C ATOM 229 CE3 TRP A 16 -4.415 14.602 -2.415 1.00 53.11 C ATOM 230 CZ2 TRP A 16 -6.885 14.590 -3.788 1.00 12.25 C ATOM 231 CZ3 TRP A 16 -4.824 15.684 -3.172 1.00 53.03 C ATOM 232 CH2 TRP A 16 -6.050 15.671 -3.850 1.00 41.31 C ATOM 0 H TRP A 16 -3.854 9.296 -1.228 1.00 61.34 H new ATOM 0 HA TRP A 16 -2.796 11.625 -2.555 1.00 50.54 H new ATOM 0 HB2 TRP A 16 -4.410 11.012 -0.087 1.00 41.03 H new ATOM 0 HB3 TRP A 16 -3.644 12.583 -0.219 1.00 41.03 H new ATOM 0 HD1 TRP A 16 -6.543 10.549 -1.615 1.00 63.33 H new ATOM 0 HE1 TRP A 16 -8.006 12.022 -3.157 1.00 35.13 H new ATOM 0 HE3 TRP A 16 -3.468 14.621 -1.896 1.00 53.11 H new ATOM 0 HZ2 TRP A 16 -7.829 14.582 -4.312 1.00 12.25 H new ATOM 0 HZ3 TRP A 16 -4.188 16.554 -3.242 1.00 53.03 H new ATOM 0 HH2 TRP A 16 -6.341 16.532 -4.433 1.00 41.31 H new ATOM 243 N VAL A 17 -1.359 10.458 0.177 1.00 23.43 N ATOM 244 CA VAL A 17 -0.143 10.521 0.977 1.00 53.55 C ATOM 245 C VAL A 17 1.074 10.094 0.163 1.00 13.00 C ATOM 246 O VAL A 17 2.175 10.607 0.358 1.00 2.44 O ATOM 247 CB VAL A 17 -0.248 9.628 2.229 1.00 70.22 C ATOM 248 CG1 VAL A 17 -0.432 8.172 1.833 1.00 5.33 C ATOM 249 CG2 VAL A 17 0.980 9.801 3.110 1.00 1.44 C ATOM 0 H VAL A 17 -2.016 9.732 0.464 1.00 23.43 H new ATOM 0 HA VAL A 17 -0.023 11.559 1.288 1.00 53.55 H new ATOM 0 HB VAL A 17 -1.123 9.935 2.802 1.00 70.22 H new ATOM 0 HG11 VAL A 17 -0.504 7.557 2.730 1.00 5.33 H new ATOM 0 HG12 VAL A 17 -1.345 8.067 1.247 1.00 5.33 H new ATOM 0 HG13 VAL A 17 0.421 7.846 1.238 1.00 5.33 H new ATOM 0 HG21 VAL A 17 0.890 9.163 3.989 1.00 1.44 H new ATOM 0 HG22 VAL A 17 1.872 9.522 2.550 1.00 1.44 H new ATOM 0 HG23 VAL A 17 1.059 10.842 3.423 1.00 1.44 H new ATOM 259 N GLY A 18 0.866 9.151 -0.750 1.00 11.23 N ATOM 260 CA GLY A 18 1.955 8.670 -1.581 1.00 74.21 C ATOM 261 C GLY A 18 2.706 9.797 -2.259 1.00 44.21 C ATOM 262 O GLY A 18 3.931 9.889 -2.153 1.00 25.53 O ATOM 0 H GLY A 18 -0.037 8.711 -0.929 1.00 11.23 H new ATOM 0 HA2 GLY A 18 2.648 8.092 -0.969 1.00 74.21 H new ATOM 0 HA3 GLY A 18 1.559 7.994 -2.339 1.00 74.21 H new ATOM 266 N LYS A 19 1.975 10.656 -2.962 1.00 41.24 N ATOM 267 CA LYS A 19 2.581 11.782 -3.663 1.00 74.13 C ATOM 268 C LYS A 19 3.007 12.868 -2.678 1.00 3.32 C ATOM 269 O LYS A 19 3.980 13.583 -2.914 1.00 32.32 O ATOM 270 CB LYS A 19 1.599 12.361 -4.683 1.00 1.43 C ATOM 271 CG LYS A 19 0.501 13.206 -4.060 1.00 40.44 C ATOM 272 CD LYS A 19 0.882 14.677 -4.027 1.00 73.24 C ATOM 273 CE LYS A 19 0.048 15.491 -5.005 1.00 51.01 C ATOM 274 NZ LYS A 19 0.570 16.878 -5.157 1.00 32.31 N ATOM 0 H LYS A 19 0.962 10.594 -3.061 1.00 41.24 H new ATOM 0 HA LYS A 19 3.467 11.421 -4.185 1.00 74.13 H new ATOM 0 HB2 LYS A 19 2.150 12.969 -5.401 1.00 1.43 H new ATOM 0 HB3 LYS A 19 1.144 11.543 -5.241 1.00 1.43 H new ATOM 0 HG2 LYS A 19 -0.422 13.081 -4.626 1.00 40.44 H new ATOM 0 HG3 LYS A 19 0.303 12.857 -3.046 1.00 40.44 H new ATOM 0 HD2 LYS A 19 0.745 15.067 -3.018 1.00 73.24 H new ATOM 0 HD3 LYS A 19 1.939 14.786 -4.270 1.00 73.24 H new ATOM 0 HE2 LYS A 19 0.042 14.997 -5.976 1.00 51.01 H new ATOM 0 HE3 LYS A 19 -0.985 15.527 -4.659 1.00 51.01 H new ATOM 0 HZ1 LYS A 19 -0.025 17.401 -5.831 1.00 32.31 H new ATOM 0 HZ2 LYS A 19 0.552 17.359 -4.235 1.00 32.31 H new ATOM 0 HZ3 LYS A 19 1.547 16.844 -5.511 1.00 32.31 H new ATOM 288 N ALA A 20 2.275 12.983 -1.576 1.00 21.32 N ATOM 289 CA ALA A 20 2.580 13.979 -0.556 1.00 33.31 C ATOM 290 C ALA A 20 3.961 13.743 0.044 1.00 55.15 C ATOM 291 O ALA A 20 4.640 14.685 0.455 1.00 52.13 O ATOM 292 CB ALA A 20 1.518 13.961 0.533 1.00 21.34 C ATOM 0 H ALA A 20 1.466 12.399 -1.366 1.00 21.32 H new ATOM 0 HA ALA A 20 2.581 14.961 -1.030 1.00 33.31 H new ATOM 0 HB1 ALA A 20 1.758 14.710 1.288 1.00 21.34 H new ATOM 0 HB2 ALA A 20 0.545 14.186 0.096 1.00 21.34 H new ATOM 0 HB3 ALA A 20 1.489 12.975 0.996 1.00 21.34 H new ATOM 298 N LEU A 21 4.372 12.480 0.095 1.00 53.54 N ATOM 299 CA LEU A 21 5.674 12.121 0.647 1.00 34.34 C ATOM 300 C LEU A 21 6.792 12.459 -0.332 1.00 3.34 C ATOM 301 O LEU A 21 7.932 12.695 0.068 1.00 64.22 O ATOM 302 CB LEU A 21 5.711 10.631 0.988 1.00 33.24 C ATOM 303 CG LEU A 21 4.809 10.182 2.138 1.00 43.13 C ATOM 304 CD1 LEU A 21 4.365 8.741 1.937 1.00 61.53 C ATOM 305 CD2 LEU A 21 5.526 10.340 3.471 1.00 22.34 C ATOM 0 H LEU A 21 3.823 11.688 -0.239 1.00 53.54 H new ATOM 0 HA LEU A 21 5.828 12.700 1.558 1.00 34.34 H new ATOM 0 HB2 LEU A 21 5.436 10.068 0.096 1.00 33.24 H new ATOM 0 HB3 LEU A 21 6.738 10.360 1.232 1.00 33.24 H new ATOM 0 HG LEU A 21 3.922 10.816 2.148 1.00 43.13 H new ATOM 0 HD11 LEU A 21 3.724 8.439 2.765 1.00 61.53 H new ATOM 0 HD12 LEU A 21 3.812 8.658 1.001 1.00 61.53 H new ATOM 0 HD13 LEU A 21 5.240 8.092 1.900 1.00 61.53 H new ATOM 0 HD21 LEU A 21 4.869 10.016 4.278 1.00 22.34 H new ATOM 0 HD22 LEU A 21 6.430 9.731 3.472 1.00 22.34 H new ATOM 0 HD23 LEU A 21 5.793 11.386 3.619 1.00 22.34 H new ATOM 317 N GLY A 22 6.459 12.482 -1.619 1.00 23.11 N ATOM 318 CA GLY A 22 7.446 12.795 -2.636 1.00 11.30 C ATOM 319 C GLY A 22 7.388 11.840 -3.814 1.00 61.41 C ATOM 320 O GLY A 22 8.421 11.407 -4.322 1.00 34.44 O ATOM 0 H GLY A 22 5.523 12.289 -1.976 1.00 23.11 H new ATOM 0 HA2 GLY A 22 7.288 13.814 -2.990 1.00 11.30 H new ATOM 0 HA3 GLY A 22 8.442 12.762 -2.194 1.00 11.30 H new ATOM 324 N ASN A 23 6.175 11.512 -4.246 1.00 2.44 N ATOM 325 CA ASN A 23 5.984 10.601 -5.371 1.00 62.02 C ATOM 326 C ASN A 23 6.676 9.267 -5.112 1.00 40.43 C ATOM 327 O ASN A 23 7.859 9.099 -5.411 1.00 20.33 O ATOM 328 CB ASN A 23 6.526 11.227 -6.658 1.00 41.22 C ATOM 329 CG ASN A 23 5.820 10.708 -7.895 1.00 35.42 C ATOM 330 OD1 ASN A 23 6.409 9.998 -8.708 1.00 62.00 O ATOM 331 ND2 ASN A 23 4.547 11.060 -8.042 1.00 71.52 N ATOM 0 H ASN A 23 5.310 11.862 -3.835 1.00 2.44 H new ATOM 0 HA ASN A 23 4.915 10.421 -5.484 1.00 62.02 H new ATOM 0 HB2 ASN A 23 6.415 12.310 -6.607 1.00 41.22 H new ATOM 0 HB3 ASN A 23 7.593 11.020 -6.738 1.00 41.22 H new ATOM 0 HD21 ASN A 23 4.020 10.739 -8.854 1.00 71.52 H new ATOM 0 HD22 ASN A 23 4.097 11.651 -7.343 1.00 71.52 H new ATOM 338 N LEU A 24 5.931 8.319 -4.554 1.00 65.44 N ATOM 339 CA LEU A 24 6.471 6.998 -4.255 1.00 52.45 C ATOM 340 C LEU A 24 5.375 6.061 -3.758 1.00 23.24 C ATOM 341 O LEU A 24 5.597 5.245 -2.864 1.00 64.13 O ATOM 342 CB LEU A 24 7.580 7.105 -3.206 1.00 53.41 C ATOM 343 CG LEU A 24 7.166 7.668 -1.846 1.00 73.42 C ATOM 344 CD1 LEU A 24 7.901 6.951 -0.724 1.00 74.02 C ATOM 345 CD2 LEU A 24 7.430 9.166 -1.787 1.00 13.15 C ATOM 0 H LEU A 24 4.951 8.441 -4.300 1.00 65.44 H new ATOM 0 HA LEU A 24 6.886 6.586 -5.175 1.00 52.45 H new ATOM 0 HB2 LEU A 24 8.004 6.113 -3.052 1.00 53.41 H new ATOM 0 HB3 LEU A 24 8.375 7.732 -3.610 1.00 53.41 H new ATOM 0 HG LEU A 24 6.097 7.501 -1.716 1.00 73.42 H new ATOM 0 HD11 LEU A 24 7.593 7.366 0.236 1.00 74.02 H new ATOM 0 HD12 LEU A 24 7.662 5.888 -0.754 1.00 74.02 H new ATOM 0 HD13 LEU A 24 8.975 7.085 -0.849 1.00 74.02 H new ATOM 0 HD21 LEU A 24 7.130 9.550 -0.812 1.00 13.15 H new ATOM 0 HD22 LEU A 24 8.493 9.354 -1.940 1.00 13.15 H new ATOM 0 HD23 LEU A 24 6.857 9.667 -2.567 1.00 13.15 H new ATOM 357 N SER A 25 4.188 6.181 -4.348 1.00 2.42 N ATOM 358 CA SER A 25 3.056 5.345 -3.965 1.00 10.13 C ATOM 359 C SER A 25 3.235 3.921 -4.479 1.00 40.42 C ATOM 360 O SER A 25 2.962 2.954 -3.767 1.00 21.33 O ATOM 361 CB SER A 25 1.754 5.937 -4.509 1.00 41.43 C ATOM 362 OG SER A 25 0.630 5.394 -3.839 1.00 20.23 O ATOM 0 H SER A 25 3.986 6.849 -5.092 1.00 2.42 H new ATOM 0 HA SER A 25 3.007 5.315 -2.876 1.00 10.13 H new ATOM 0 HB2 SER A 25 1.765 7.020 -4.389 1.00 41.43 H new ATOM 0 HB3 SER A 25 1.677 5.735 -5.577 1.00 41.43 H new ATOM 0 HG SER A 25 -0.190 5.789 -4.203 1.00 20.23 H new ATOM 368 N ASP A 26 3.696 3.798 -5.719 1.00 74.52 N ATOM 369 CA ASP A 26 3.912 2.491 -6.328 1.00 61.01 C ATOM 370 C ASP A 26 5.167 1.831 -5.766 1.00 40.41 C ATOM 371 O ASP A 26 5.231 0.609 -5.632 1.00 50.44 O ATOM 372 CB ASP A 26 4.029 2.627 -7.847 1.00 4.41 C ATOM 373 CG ASP A 26 3.028 1.760 -8.584 1.00 20.43 C ATOM 374 OD1 ASP A 26 3.305 0.556 -8.767 1.00 32.15 O ATOM 375 OD2 ASP A 26 1.966 2.287 -8.979 1.00 54.13 O ATOM 0 H ASP A 26 3.927 4.588 -6.322 1.00 74.52 H new ATOM 0 HA ASP A 26 3.055 1.860 -6.092 1.00 61.01 H new ATOM 0 HB2 ASP A 26 3.879 3.669 -8.128 1.00 4.41 H new ATOM 0 HB3 ASP A 26 5.038 2.355 -8.157 1.00 4.41 H new ATOM 381 N VAL A 27 6.164 2.648 -5.438 1.00 32.32 N ATOM 382 CA VAL A 27 7.418 2.142 -4.890 1.00 14.02 C ATOM 383 C VAL A 27 7.195 1.475 -3.537 1.00 22.13 C ATOM 384 O VAL A 27 7.986 0.632 -3.113 1.00 73.24 O ATOM 385 CB VAL A 27 8.453 3.270 -4.730 1.00 41.12 C ATOM 386 CG1 VAL A 27 9.743 2.730 -4.129 1.00 10.15 C ATOM 387 CG2 VAL A 27 8.721 3.941 -6.069 1.00 63.42 C ATOM 0 H VAL A 27 6.128 3.662 -5.542 1.00 32.32 H new ATOM 0 HA VAL A 27 7.800 1.405 -5.596 1.00 14.02 H new ATOM 0 HB VAL A 27 8.047 4.018 -4.049 1.00 41.12 H new ATOM 0 HG11 VAL A 27 10.463 3.542 -4.023 1.00 10.15 H new ATOM 0 HG12 VAL A 27 9.536 2.299 -3.150 1.00 10.15 H new ATOM 0 HG13 VAL A 27 10.156 1.962 -4.783 1.00 10.15 H new ATOM 0 HG21 VAL A 27 9.455 4.736 -5.937 1.00 63.42 H new ATOM 0 HG22 VAL A 27 9.106 3.205 -6.774 1.00 63.42 H new ATOM 0 HG23 VAL A 27 7.794 4.364 -6.456 1.00 63.42 H new ATOM 397 N ASN A 28 6.113 1.855 -2.865 1.00 5.34 N ATOM 398 CA ASN A 28 5.787 1.294 -1.560 1.00 51.14 C ATOM 399 C ASN A 28 5.372 -0.168 -1.686 1.00 15.34 C ATOM 400 O ASN A 28 5.717 -0.997 -0.843 1.00 63.13 O ATOM 401 CB ASN A 28 4.668 2.099 -0.899 1.00 34.43 C ATOM 402 CG ASN A 28 4.559 1.827 0.589 1.00 13.14 C ATOM 403 OD1 ASN A 28 5.474 2.135 1.354 1.00 52.54 O ATOM 404 ND2 ASN A 28 3.438 1.250 1.004 1.00 51.21 N ATOM 0 H ASN A 28 5.447 2.550 -3.203 1.00 5.34 H new ATOM 0 HA ASN A 28 6.679 1.348 -0.936 1.00 51.14 H new ATOM 0 HB2 ASN A 28 4.846 3.162 -1.059 1.00 34.43 H new ATOM 0 HB3 ASN A 28 3.719 1.859 -1.380 1.00 34.43 H new ATOM 0 HD21 ASN A 28 3.307 1.044 1.994 1.00 51.21 H new ATOM 0 HD22 ASN A 28 2.708 1.013 0.333 1.00 51.21 H new ATOM 411 N GLN A 29 4.627 -0.477 -2.742 1.00 23.24 N ATOM 412 CA GLN A 29 4.164 -1.839 -2.979 1.00 33.44 C ATOM 413 C GLN A 29 5.314 -2.738 -3.420 1.00 64.43 C ATOM 414 O GLN A 29 5.277 -3.952 -3.225 1.00 52.12 O ATOM 415 CB GLN A 29 3.059 -1.849 -4.037 1.00 42.01 C ATOM 416 CG GLN A 29 1.851 -2.687 -3.649 1.00 72.11 C ATOM 417 CD GLN A 29 0.562 -2.168 -4.255 1.00 11.23 C ATOM 418 OE1 GLN A 29 0.159 -1.032 -4.007 1.00 54.51 O ATOM 419 NE2 GLN A 29 -0.093 -3.002 -5.053 1.00 11.43 N ATOM 0 H GLN A 29 4.331 0.198 -3.447 1.00 23.24 H new ATOM 0 HA GLN A 29 3.764 -2.226 -2.042 1.00 33.44 H new ATOM 0 HB2 GLN A 29 2.736 -0.825 -4.222 1.00 42.01 H new ATOM 0 HB3 GLN A 29 3.468 -2.228 -4.974 1.00 42.01 H new ATOM 0 HG2 GLN A 29 2.010 -3.717 -3.969 1.00 72.11 H new ATOM 0 HG3 GLN A 29 1.757 -2.702 -2.563 1.00 72.11 H new ATOM 0 HE21 GLN A 29 0.278 -3.935 -5.231 1.00 11.43 H new ATOM 0 HE22 GLN A 29 -0.968 -2.710 -5.489 1.00 11.43 H new ATOM 428 N ALA A 30 6.336 -2.132 -4.016 1.00 41.03 N ATOM 429 CA ALA A 30 7.498 -2.877 -4.482 1.00 4.30 C ATOM 430 C ALA A 30 8.228 -3.542 -3.321 1.00 65.40 C ATOM 431 O ALA A 30 8.851 -4.590 -3.485 1.00 63.34 O ATOM 432 CB ALA A 30 8.443 -1.958 -5.245 1.00 32.15 C ATOM 0 H ALA A 30 6.382 -1.128 -4.187 1.00 41.03 H new ATOM 0 HA ALA A 30 7.149 -3.662 -5.153 1.00 4.30 H new ATOM 0 HB1 ALA A 30 9.307 -2.528 -5.587 1.00 32.15 H new ATOM 0 HB2 ALA A 30 7.924 -1.535 -6.105 1.00 32.15 H new ATOM 0 HB3 ALA A 30 8.776 -1.153 -4.590 1.00 32.15 H new ATOM 438 N SER A 31 8.147 -2.924 -2.146 1.00 2.24 N ATOM 439 CA SER A 31 8.804 -3.454 -0.956 1.00 4.44 C ATOM 440 C SER A 31 8.350 -4.884 -0.678 1.00 65.34 C ATOM 441 O SER A 31 9.055 -5.654 -0.022 1.00 30.15 O ATOM 442 CB SER A 31 8.505 -2.568 0.254 1.00 65.34 C ATOM 443 OG SER A 31 7.141 -2.652 0.625 1.00 45.41 O ATOM 0 H SER A 31 7.633 -2.056 -1.993 1.00 2.24 H new ATOM 0 HA SER A 31 9.879 -3.460 -1.136 1.00 4.44 H new ATOM 0 HB2 SER A 31 9.132 -2.870 1.093 1.00 65.34 H new ATOM 0 HB3 SER A 31 8.759 -1.534 0.022 1.00 65.34 H new ATOM 0 HG SER A 31 6.652 -1.891 0.247 1.00 45.41 H new ATOM 449 N ARG A 32 7.170 -5.234 -1.181 1.00 63.24 N ATOM 450 CA ARG A 32 6.623 -6.570 -0.985 1.00 21.32 C ATOM 451 C ARG A 32 7.427 -7.607 -1.764 1.00 12.22 C ATOM 452 O ARG A 32 7.310 -8.808 -1.520 1.00 54.21 O ATOM 453 CB ARG A 32 5.157 -6.612 -1.422 1.00 73.40 C ATOM 454 CG ARG A 32 4.264 -7.400 -0.479 1.00 33.41 C ATOM 455 CD ARG A 32 3.137 -6.539 0.070 1.00 41.24 C ATOM 456 NE ARG A 32 3.623 -5.543 1.021 1.00 4.05 N ATOM 457 CZ ARG A 32 2.828 -4.709 1.683 1.00 52.34 C ATOM 458 NH1 ARG A 32 1.516 -4.753 1.501 1.00 13.14 N ATOM 459 NH2 ARG A 32 3.347 -3.830 2.532 1.00 32.24 N ATOM 0 H ARG A 32 6.575 -4.610 -1.727 1.00 63.24 H new ATOM 0 HA ARG A 32 6.686 -6.810 0.076 1.00 21.32 H new ATOM 0 HB2 ARG A 32 4.780 -5.592 -1.499 1.00 73.40 H new ATOM 0 HB3 ARG A 32 5.096 -7.050 -2.418 1.00 73.40 H new ATOM 0 HG2 ARG A 32 3.845 -8.258 -1.005 1.00 33.41 H new ATOM 0 HG3 ARG A 32 4.859 -7.791 0.346 1.00 33.41 H new ATOM 0 HD2 ARG A 32 2.630 -6.037 -0.754 1.00 41.24 H new ATOM 0 HD3 ARG A 32 2.399 -7.176 0.557 1.00 41.24 H new ATOM 0 HE ARG A 32 4.628 -5.484 1.186 1.00 4.05 H new ATOM 0 HH11 ARG A 32 1.114 -5.428 0.851 1.00 13.14 H new ATOM 0 HH12 ARG A 32 0.909 -4.111 2.011 1.00 13.14 H new ATOM 0 HH21 ARG A 32 4.356 -3.795 2.676 1.00 32.24 H new ATOM 0 HH22 ARG A 32 2.737 -3.190 3.040 1.00 32.24 H new ATOM 473 N ILE A 33 8.241 -7.135 -2.701 1.00 63.11 N ATOM 474 CA ILE A 33 9.064 -8.020 -3.515 1.00 13.13 C ATOM 475 C ILE A 33 10.490 -7.490 -3.635 1.00 51.20 C ATOM 476 O ILE A 33 11.306 -8.038 -4.375 1.00 34.10 O ATOM 477 CB ILE A 33 8.474 -8.198 -4.926 1.00 4.03 C ATOM 478 CG1 ILE A 33 6.950 -8.315 -4.856 1.00 71.45 C ATOM 479 CG2 ILE A 33 9.073 -9.424 -5.600 1.00 71.44 C ATOM 480 CD1 ILE A 33 6.238 -6.984 -4.962 1.00 40.40 C ATOM 0 H ILE A 33 8.348 -6.144 -2.916 1.00 63.11 H new ATOM 0 HA ILE A 33 9.080 -8.987 -3.012 1.00 13.13 H new ATOM 0 HB ILE A 33 8.725 -7.320 -5.521 1.00 4.03 H new ATOM 0 HG12 ILE A 33 6.606 -8.967 -5.659 1.00 71.45 H new ATOM 0 HG13 ILE A 33 6.673 -8.793 -3.916 1.00 71.45 H new ATOM 0 HG21 ILE A 33 8.646 -9.536 -6.597 1.00 71.44 H new ATOM 0 HG22 ILE A 33 10.153 -9.304 -5.680 1.00 71.44 H new ATOM 0 HG23 ILE A 33 8.849 -10.311 -5.007 1.00 71.44 H new ATOM 0 HD11 ILE A 33 5.161 -7.142 -4.905 1.00 40.40 H new ATOM 0 HD12 ILE A 33 6.554 -6.336 -4.144 1.00 40.40 H new ATOM 0 HD13 ILE A 33 6.486 -6.514 -5.913 1.00 40.40 H new ATOM 492 N ASN A 34 10.782 -6.423 -2.900 1.00 75.03 N ATOM 493 CA ASN A 34 12.110 -5.819 -2.922 1.00 12.45 C ATOM 494 C ASN A 34 12.760 -5.885 -1.544 1.00 74.21 C ATOM 495 O ASN A 34 13.829 -6.471 -1.378 1.00 30.15 O ATOM 496 CB ASN A 34 12.024 -4.364 -3.390 1.00 73.23 C ATOM 497 CG ASN A 34 12.338 -4.212 -4.866 1.00 35.14 C ATOM 498 OD1 ASN A 34 13.501 -4.146 -5.261 1.00 42.11 O ATOM 499 ND2 ASN A 34 11.296 -4.157 -5.689 1.00 62.23 N ATOM 0 H ASN A 34 10.117 -5.958 -2.281 1.00 75.03 H new ATOM 0 HA ASN A 34 12.727 -6.382 -3.622 1.00 12.45 H new ATOM 0 HB2 ASN A 34 11.023 -3.980 -3.193 1.00 73.23 H new ATOM 0 HB3 ASN A 34 12.718 -3.757 -2.809 1.00 73.23 H new ATOM 0 HD21 ASN A 34 11.444 -4.056 -6.693 1.00 62.23 H new ATOM 0 HD22 ASN A 34 10.348 -4.216 -5.317 1.00 62.23 H new ATOM 506 N ARG A 35 12.107 -5.278 -0.558 1.00 62.43 N ATOM 507 CA ARG A 35 12.622 -5.264 0.805 1.00 64.01 C ATOM 508 C ARG A 35 13.955 -4.524 0.877 1.00 63.53 C ATOM 509 O ARG A 35 14.687 -4.635 1.860 1.00 24.42 O ATOM 510 CB ARG A 35 12.793 -6.695 1.321 1.00 64.43 C ATOM 511 CG ARG A 35 11.570 -7.570 1.105 1.00 32.42 C ATOM 512 CD ARG A 35 11.514 -8.708 2.113 1.00 11.22 C ATOM 513 NE ARG A 35 10.151 -9.190 2.320 1.00 32.12 N ATOM 514 CZ ARG A 35 9.214 -8.496 2.956 1.00 70.10 C ATOM 515 NH1 ARG A 35 9.491 -7.294 3.445 1.00 4.01 N ATOM 516 NH2 ARG A 35 7.996 -9.000 3.104 1.00 1.11 N ATOM 0 H ARG A 35 11.220 -4.789 -0.678 1.00 62.43 H new ATOM 0 HA ARG A 35 11.902 -4.740 1.433 1.00 64.01 H new ATOM 0 HB2 ARG A 35 13.649 -7.152 0.824 1.00 64.43 H new ATOM 0 HB3 ARG A 35 13.023 -6.663 2.386 1.00 64.43 H new ATOM 0 HG2 ARG A 35 10.668 -6.964 1.189 1.00 32.42 H new ATOM 0 HG3 ARG A 35 11.587 -7.978 0.094 1.00 32.42 H new ATOM 0 HD2 ARG A 35 12.140 -9.530 1.767 1.00 11.22 H new ATOM 0 HD3 ARG A 35 11.927 -8.371 3.064 1.00 11.22 H new ATOM 0 HE ARG A 35 9.905 -10.111 1.956 1.00 32.12 H new ATOM 0 HH11 ARG A 35 10.425 -6.901 3.333 1.00 4.01 H new ATOM 0 HH12 ARG A 35 8.769 -6.763 3.933 1.00 4.01 H new ATOM 0 HH21 ARG A 35 7.777 -9.923 2.729 1.00 1.11 H new ATOM 0 HH22 ARG A 35 7.279 -8.465 3.593 1.00 1.11 H new ATOM 530 N LYS A 36 14.263 -3.768 -0.172 1.00 52.14 N ATOM 531 CA LYS A 36 15.506 -3.008 -0.229 1.00 51.40 C ATOM 532 C LYS A 36 15.391 -1.716 0.572 1.00 32.43 C ATOM 533 O LYS A 36 15.939 -1.602 1.669 1.00 0.35 O ATOM 534 CB LYS A 36 15.867 -2.690 -1.682 1.00 52.31 C ATOM 535 CG LYS A 36 16.552 -3.839 -2.404 1.00 62.42 C ATOM 536 CD LYS A 36 17.547 -3.333 -3.436 1.00 31.03 C ATOM 537 CE LYS A 36 18.854 -2.907 -2.789 1.00 4.41 C ATOM 538 NZ LYS A 36 19.788 -2.291 -3.773 1.00 31.20 N ATOM 0 H LYS A 36 13.668 -3.666 -0.994 1.00 52.14 H new ATOM 0 HA LYS A 36 16.296 -3.617 0.210 1.00 51.40 H new ATOM 0 HB2 LYS A 36 14.959 -2.422 -2.223 1.00 52.31 H new ATOM 0 HB3 LYS A 36 16.520 -1.818 -1.703 1.00 52.31 H new ATOM 0 HG2 LYS A 36 17.067 -4.470 -1.680 1.00 62.42 H new ATOM 0 HG3 LYS A 36 15.803 -4.461 -2.894 1.00 62.42 H new ATOM 0 HD2 LYS A 36 17.741 -4.116 -4.170 1.00 31.03 H new ATOM 0 HD3 LYS A 36 17.116 -2.490 -3.976 1.00 31.03 H new ATOM 0 HE2 LYS A 36 18.648 -2.195 -1.990 1.00 4.41 H new ATOM 0 HE3 LYS A 36 19.331 -3.773 -2.330 1.00 4.41 H new ATOM 0 HZ1 LYS A 36 20.667 -2.015 -3.291 1.00 31.20 H new ATOM 0 HZ2 LYS A 36 20.005 -2.978 -4.523 1.00 31.20 H new ATOM 0 HZ3 LYS A 36 19.344 -1.450 -4.193 1.00 31.20 H new ATOM 552 N LYS A 37 14.674 -0.744 0.018 1.00 70.40 N ATOM 553 CA LYS A 37 14.484 0.539 0.682 1.00 22.43 C ATOM 554 C LYS A 37 13.611 1.464 -0.160 1.00 43.34 C ATOM 555 O LYS A 37 12.824 2.247 0.371 1.00 35.31 O ATOM 556 CB LYS A 37 15.836 1.202 0.951 1.00 22.21 C ATOM 557 CG LYS A 37 16.068 1.539 2.414 1.00 43.32 C ATOM 558 CD LYS A 37 16.974 2.752 2.571 1.00 34.13 C ATOM 559 CE LYS A 37 18.312 2.372 3.185 1.00 25.41 C ATOM 560 NZ LYS A 37 19.368 2.195 2.150 1.00 73.40 N ATOM 0 H LYS A 37 14.215 -0.821 -0.890 1.00 70.40 H new ATOM 0 HA LYS A 37 13.980 0.357 1.631 1.00 22.43 H new ATOM 0 HB2 LYS A 37 16.631 0.539 0.609 1.00 22.21 H new ATOM 0 HB3 LYS A 37 15.907 2.116 0.361 1.00 22.21 H new ATOM 0 HG2 LYS A 37 15.112 1.733 2.900 1.00 43.32 H new ATOM 0 HG3 LYS A 37 16.514 0.683 2.919 1.00 43.32 H new ATOM 0 HD2 LYS A 37 17.137 3.214 1.597 1.00 34.13 H new ATOM 0 HD3 LYS A 37 16.483 3.496 3.198 1.00 34.13 H new ATOM 0 HE2 LYS A 37 18.620 3.144 3.890 1.00 25.41 H new ATOM 0 HE3 LYS A 37 18.202 1.448 3.753 1.00 25.41 H new ATOM 0 HZ1 LYS A 37 20.265 1.937 2.609 1.00 73.40 H new ATOM 0 HZ2 LYS A 37 19.086 1.441 1.492 1.00 73.40 H new ATOM 0 HZ3 LYS A 37 19.492 3.084 1.625 1.00 73.40 H new ATOM 574 N LYS A 38 13.754 1.367 -1.478 1.00 15.33 N ATOM 575 CA LYS A 38 12.976 2.191 -2.395 1.00 50.25 C ATOM 576 C LYS A 38 13.323 1.867 -3.845 1.00 54.43 C ATOM 577 O LYS A 38 12.460 1.905 -4.724 1.00 62.50 O ATOM 578 CB LYS A 38 13.230 3.675 -2.120 1.00 54.20 C ATOM 579 CG LYS A 38 11.959 4.481 -1.906 1.00 45.55 C ATOM 580 CD LYS A 38 12.247 5.970 -1.850 1.00 41.21 C ATOM 581 CE LYS A 38 11.519 6.635 -0.691 1.00 41.41 C ATOM 582 NZ LYS A 38 12.453 7.019 0.403 1.00 33.40 N ATOM 0 H LYS A 38 14.402 0.725 -1.935 1.00 15.33 H new ATOM 0 HA LYS A 38 11.920 1.972 -2.234 1.00 50.25 H new ATOM 0 HB2 LYS A 38 13.863 3.769 -1.237 1.00 54.20 H new ATOM 0 HB3 LYS A 38 13.784 4.101 -2.956 1.00 54.20 H new ATOM 0 HG2 LYS A 38 11.256 4.275 -2.714 1.00 45.55 H new ATOM 0 HG3 LYS A 38 11.480 4.167 -0.979 1.00 45.55 H new ATOM 0 HD2 LYS A 38 13.320 6.131 -1.747 1.00 41.21 H new ATOM 0 HD3 LYS A 38 11.943 6.436 -2.787 1.00 41.21 H new ATOM 0 HE2 LYS A 38 10.997 7.522 -1.051 1.00 41.41 H new ATOM 0 HE3 LYS A 38 10.761 5.956 -0.300 1.00 41.41 H new ATOM 0 HZ1 LYS A 38 11.919 7.469 1.174 1.00 33.40 H new ATOM 0 HZ2 LYS A 38 12.933 6.170 0.764 1.00 33.40 H new ATOM 0 HZ3 LYS A 38 13.161 7.687 0.037 1.00 33.40 H new ATOM 596 N HIS A 39 14.589 1.544 -4.088 1.00 63.31 N ATOM 597 CA HIS A 39 15.048 1.211 -5.432 1.00 12.23 C ATOM 598 C HIS A 39 16.228 0.243 -5.379 1.00 52.10 C ATOM 599 O HIS A 39 17.211 0.487 -4.678 1.00 20.44 O ATOM 600 CB HIS A 39 15.447 2.478 -6.188 1.00 53.21 C ATOM 601 CG HIS A 39 14.649 2.708 -7.434 1.00 4.04 C ATOM 602 ND1 HIS A 39 13.281 2.875 -7.431 1.00 24.43 N ATOM 603 CD2 HIS A 39 15.035 2.802 -8.728 1.00 51.32 C ATOM 604 CE1 HIS A 39 12.859 3.059 -8.670 1.00 60.02 C ATOM 605 NE2 HIS A 39 13.905 3.020 -9.476 1.00 14.21 N ATOM 0 H HIS A 39 15.315 1.506 -3.373 1.00 63.31 H new ATOM 0 HA HIS A 39 14.226 0.727 -5.959 1.00 12.23 H new ATOM 0 HB2 HIS A 39 15.330 3.337 -5.528 1.00 53.21 H new ATOM 0 HB3 HIS A 39 16.504 2.418 -6.449 1.00 53.21 H new ATOM 0 HD1 HIS A 39 12.687 2.859 -6.602 1.00 24.43 H new ATOM 0 HD2 HIS A 39 16.045 2.721 -9.102 1.00 51.32 H new ATOM 0 HE1 HIS A 39 11.834 3.215 -8.972 1.00 60.02 H new TER 614 HIS A 39