USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 241 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 25 THR OG1 : rot 180:sc= 0.777 USER MOD Set 1.2: A 27 THR OG1 : rot 99:sc= 0.905 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot -64:sc= -1.44 USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 15 ASN : amide:sc= -2.21 X(o=-2.2,f=-2.2!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0364 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= -0.0176 USER MOD Single : A 22 ASN : amide:sc= -0.268 K(o=-0.27,f=-4.3!) USER MOD Single : A 23 HIS : no HD1:sc= -0.976 K(o=-0.98,f=-4.2!) USER MOD Single : A 24 ASN : amide:sc= -1.92! X(o=-1.9!,f=-1.5) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 67:sc= 1.36 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0847 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 38 N LEU A 4 7.005 4.541 -2.190 1.00 0.16 N ATOM 39 CA LEU A 4 6.827 3.272 -1.498 1.00 0.14 C ATOM 40 C LEU A 4 7.864 2.251 -1.967 1.00 0.14 C ATOM 41 O LEU A 4 8.347 2.330 -3.097 1.00 0.17 O ATOM 42 CB LEU A 4 5.421 2.728 -1.759 1.00 0.17 C ATOM 43 CG LEU A 4 4.350 3.781 -2.052 1.00 0.19 C ATOM 44 CD1 LEU A 4 3.292 3.212 -2.985 1.00 0.28 C ATOM 45 CD2 LEU A 4 3.715 4.274 -0.762 1.00 0.23 C ATOM 0 HA LEU A 4 6.960 3.442 -0.430 1.00 0.14 H new ATOM 0 HB2 LEU A 4 5.468 2.039 -2.602 1.00 0.17 H new ATOM 0 HB3 LEU A 4 5.108 2.149 -0.891 1.00 0.17 H new ATOM 0 HG LEU A 4 4.826 4.630 -2.543 1.00 0.19 H new ATOM 0 HD11 LEU A 4 2.536 3.972 -3.185 1.00 0.28 H new ATOM 0 HD12 LEU A 4 3.759 2.909 -3.922 1.00 0.28 H new ATOM 0 HD13 LEU A 4 2.822 2.347 -2.517 1.00 0.28 H new ATOM 0 HD21 LEU A 4 2.956 5.022 -0.993 1.00 0.23 H new ATOM 0 HD22 LEU A 4 3.252 3.436 -0.241 1.00 0.23 H new ATOM 0 HD23 LEU A 4 4.481 4.718 -0.126 1.00 0.23 H new ATOM 57 N PRO A 5 8.201 1.261 -1.114 1.00 0.15 N ATOM 58 CA PRO A 5 9.171 0.213 -1.461 1.00 0.19 C ATOM 59 C PRO A 5 8.893 -0.407 -2.834 1.00 0.18 C ATOM 60 O PRO A 5 7.803 -0.249 -3.383 1.00 0.16 O ATOM 61 CB PRO A 5 8.976 -0.820 -0.350 1.00 0.22 C ATOM 62 CG PRO A 5 8.509 -0.027 0.819 1.00 0.21 C ATOM 63 CD PRO A 5 7.673 1.088 0.255 1.00 0.16 C ATOM 0 HA PRO A 5 10.188 0.598 -1.531 1.00 0.19 H new ATOM 0 HB2 PRO A 5 8.244 -1.576 -0.635 1.00 0.22 H new ATOM 0 HB3 PRO A 5 9.905 -1.344 -0.128 1.00 0.22 H new ATOM 0 HG2 PRO A 5 7.926 -0.645 1.502 1.00 0.21 H new ATOM 0 HG3 PRO A 5 9.353 0.366 1.386 1.00 0.21 H new ATOM 0 HD2 PRO A 5 6.614 0.830 0.246 1.00 0.16 H new ATOM 0 HD3 PRO A 5 7.774 2.001 0.842 1.00 0.16 H new ATOM 71 N PRO A 6 9.880 -1.123 -3.410 1.00 0.24 N ATOM 72 CA PRO A 6 9.738 -1.747 -4.733 1.00 0.27 C ATOM 73 C PRO A 6 8.597 -2.760 -4.799 1.00 0.25 C ATOM 74 O PRO A 6 8.302 -3.301 -5.864 1.00 0.41 O ATOM 75 CB PRO A 6 11.084 -2.450 -4.955 1.00 0.38 C ATOM 76 CG PRO A 6 11.696 -2.559 -3.600 1.00 0.38 C ATOM 77 CD PRO A 6 11.216 -1.361 -2.837 1.00 0.29 C ATOM 0 HA PRO A 6 9.496 -1.004 -5.493 1.00 0.27 H new ATOM 0 HB2 PRO A 6 10.945 -3.433 -5.405 1.00 0.38 H new ATOM 0 HB3 PRO A 6 11.721 -1.878 -5.630 1.00 0.38 H new ATOM 0 HG2 PRO A 6 11.393 -3.483 -3.108 1.00 0.38 H new ATOM 0 HG3 PRO A 6 12.784 -2.573 -3.662 1.00 0.38 H new ATOM 0 HD2 PRO A 6 11.168 -1.556 -1.766 1.00 0.29 H new ATOM 0 HD3 PRO A 6 11.874 -0.503 -2.975 1.00 0.29 H new ATOM 85 N GLY A 7 7.955 -3.010 -3.661 1.00 0.31 N ATOM 86 CA GLY A 7 6.859 -3.962 -3.626 1.00 0.29 C ATOM 87 C GLY A 7 5.559 -3.345 -3.146 1.00 0.44 C ATOM 88 O GLY A 7 4.497 -3.955 -3.268 1.00 1.03 O ATOM 0 H GLY A 7 8.173 -2.572 -2.766 1.00 0.31 H new ATOM 0 HA2 GLY A 7 6.712 -4.377 -4.623 1.00 0.29 H new ATOM 0 HA3 GLY A 7 7.125 -4.792 -2.971 1.00 0.29 H new ATOM 92 N TRP A 8 5.641 -2.136 -2.599 1.00 0.14 N ATOM 93 CA TRP A 8 4.463 -1.448 -2.085 1.00 0.09 C ATOM 94 C TRP A 8 3.896 -0.477 -3.116 1.00 0.10 C ATOM 95 O TRP A 8 4.596 0.416 -3.596 1.00 0.18 O ATOM 96 CB TRP A 8 4.815 -0.701 -0.797 1.00 0.13 C ATOM 97 CG TRP A 8 4.834 -1.581 0.414 1.00 0.11 C ATOM 98 CD1 TRP A 8 5.933 -2.121 1.016 1.00 0.11 C ATOM 99 CD2 TRP A 8 3.704 -2.020 1.174 1.00 0.13 C ATOM 100 NE1 TRP A 8 5.558 -2.861 2.105 1.00 0.11 N ATOM 101 CE2 TRP A 8 4.193 -2.811 2.230 1.00 0.11 C ATOM 102 CE3 TRP A 8 2.326 -1.803 1.076 1.00 0.17 C ATOM 103 CZ2 TRP A 8 3.351 -3.405 3.167 1.00 0.13 C ATOM 104 CZ3 TRP A 8 1.492 -2.390 2.009 1.00 0.19 C ATOM 105 CH2 TRP A 8 2.007 -3.181 3.042 1.00 0.16 C ATOM 0 H TRP A 8 6.511 -1.613 -2.501 1.00 0.14 H new ATOM 0 HA TRP A 8 3.699 -2.196 -1.871 1.00 0.09 H new ATOM 0 HB2 TRP A 8 5.793 -0.233 -0.913 1.00 0.13 H new ATOM 0 HB3 TRP A 8 4.094 0.102 -0.643 1.00 0.13 H new ATOM 0 HD1 TRP A 8 6.951 -1.984 0.682 1.00 0.11 H new ATOM 0 HE1 TRP A 8 6.191 -3.368 2.724 1.00 0.11 H new ATOM 0 HE3 TRP A 8 1.921 -1.188 0.286 1.00 0.17 H new ATOM 0 HZ2 TRP A 8 3.744 -4.020 3.963 1.00 0.13 H new ATOM 0 HZ3 TRP A 8 0.425 -2.236 1.940 1.00 0.19 H new ATOM 0 HH2 TRP A 8 1.329 -3.624 3.756 1.00 0.16 H new ATOM 116 N ASP A 9 2.624 -0.663 -3.454 1.00 0.15 N ATOM 117 CA ASP A 9 1.944 0.204 -4.410 1.00 0.16 C ATOM 118 C ASP A 9 0.657 0.749 -3.802 1.00 0.13 C ATOM 119 O ASP A 9 0.013 0.079 -2.998 1.00 0.19 O ATOM 120 CB ASP A 9 1.631 -0.560 -5.698 1.00 0.18 C ATOM 121 CG ASP A 9 2.755 -0.476 -6.710 1.00 1.44 C ATOM 122 OD1 ASP A 9 3.763 -1.193 -6.540 1.00 2.10 O ATOM 123 OD2 ASP A 9 2.628 0.308 -7.675 1.00 1.90 O ATOM 0 H ASP A 9 2.041 -1.410 -3.078 1.00 0.15 H new ATOM 0 HA ASP A 9 2.604 1.038 -4.650 1.00 0.16 H new ATOM 0 HB2 ASP A 9 1.439 -1.606 -5.459 1.00 0.18 H new ATOM 0 HB3 ASP A 9 0.718 -0.162 -6.140 1.00 0.18 H new ATOM 128 N GLU A 10 0.289 1.968 -4.179 1.00 0.16 N ATOM 129 CA GLU A 10 -0.906 2.598 -3.634 1.00 0.14 C ATOM 130 C GLU A 10 -2.063 2.574 -4.629 1.00 0.13 C ATOM 131 O GLU A 10 -1.872 2.776 -5.828 1.00 0.19 O ATOM 132 CB GLU A 10 -0.598 4.038 -3.214 1.00 0.21 C ATOM 133 CG GLU A 10 -0.532 5.022 -4.373 1.00 0.63 C ATOM 134 CD GLU A 10 -1.692 5.998 -4.379 1.00 1.07 C ATOM 135 OE1 GLU A 10 -1.850 6.738 -3.385 1.00 1.53 O ATOM 136 OE2 GLU A 10 -2.441 6.023 -5.377 1.00 1.87 O ATOM 0 H GLU A 10 0.798 2.536 -4.856 1.00 0.16 H new ATOM 0 HA GLU A 10 -1.213 2.025 -2.759 1.00 0.14 H new ATOM 0 HB2 GLU A 10 -1.362 4.371 -2.511 1.00 0.21 H new ATOM 0 HB3 GLU A 10 0.353 4.055 -2.683 1.00 0.21 H new ATOM 0 HG2 GLU A 10 0.404 5.577 -4.320 1.00 0.63 H new ATOM 0 HG3 GLU A 10 -0.522 4.470 -5.313 1.00 0.63 H new ATOM 143 N TYR A 11 -3.266 2.333 -4.111 1.00 0.15 N ATOM 144 CA TYR A 11 -4.469 2.297 -4.935 1.00 0.23 C ATOM 145 C TYR A 11 -5.715 2.298 -4.056 1.00 0.22 C ATOM 146 O TYR A 11 -5.693 1.789 -2.937 1.00 0.22 O ATOM 147 CB TYR A 11 -4.469 1.056 -5.833 1.00 0.32 C ATOM 148 CG TYR A 11 -4.141 1.350 -7.281 1.00 0.46 C ATOM 149 CD1 TYR A 11 -4.906 2.249 -8.015 1.00 0.61 C ATOM 150 CD2 TYR A 11 -3.068 0.734 -7.913 1.00 0.53 C ATOM 151 CE1 TYR A 11 -4.611 2.523 -9.337 1.00 0.77 C ATOM 152 CE2 TYR A 11 -2.767 1.002 -9.234 1.00 0.69 C ATOM 153 CZ TYR A 11 -3.535 1.886 -9.943 1.00 0.79 C ATOM 154 OH TYR A 11 -3.246 2.168 -11.258 1.00 0.97 O ATOM 0 H TYR A 11 -3.432 2.159 -3.120 1.00 0.15 H new ATOM 0 HA TYR A 11 -4.478 3.187 -5.564 1.00 0.23 H new ATOM 0 HB2 TYR A 11 -3.746 0.338 -5.445 1.00 0.32 H new ATOM 0 HB3 TYR A 11 -5.449 0.581 -5.781 1.00 0.32 H new ATOM 0 HD1 TYR A 11 -5.744 2.741 -7.545 1.00 0.61 H new ATOM 0 HD2 TYR A 11 -2.459 0.033 -7.362 1.00 0.53 H new ATOM 0 HE1 TYR A 11 -5.212 3.226 -9.894 1.00 0.77 H new ATOM 0 HE2 TYR A 11 -1.927 0.515 -9.707 1.00 0.69 H new ATOM 0 HH TYR A 11 -2.466 1.646 -11.541 1.00 0.97 H new ATOM 164 N LYS A 12 -6.795 2.883 -4.560 1.00 0.25 N ATOM 165 CA LYS A 12 -8.044 2.942 -3.811 1.00 0.28 C ATOM 166 C LYS A 12 -8.894 1.705 -4.075 1.00 0.35 C ATOM 167 O LYS A 12 -9.141 1.344 -5.227 1.00 0.43 O ATOM 168 CB LYS A 12 -8.832 4.199 -4.178 1.00 0.35 C ATOM 169 CG LYS A 12 -8.538 5.389 -3.279 1.00 0.42 C ATOM 170 CD LYS A 12 -9.343 6.611 -3.694 1.00 0.43 C ATOM 171 CE LYS A 12 -8.721 7.310 -4.893 1.00 0.48 C ATOM 172 NZ LYS A 12 -9.693 7.468 -6.011 1.00 1.44 N ATOM 0 H LYS A 12 -6.831 3.321 -5.480 1.00 0.25 H new ATOM 0 HA LYS A 12 -7.796 2.976 -2.750 1.00 0.28 H new ATOM 0 HB2 LYS A 12 -8.607 4.470 -5.210 1.00 0.35 H new ATOM 0 HB3 LYS A 12 -9.898 3.975 -4.133 1.00 0.35 H new ATOM 0 HG2 LYS A 12 -8.770 5.132 -2.246 1.00 0.42 H new ATOM 0 HG3 LYS A 12 -7.474 5.622 -3.318 1.00 0.42 H new ATOM 0 HD2 LYS A 12 -10.363 6.311 -3.936 1.00 0.43 H new ATOM 0 HD3 LYS A 12 -9.405 7.308 -2.858 1.00 0.43 H new ATOM 0 HE2 LYS A 12 -8.353 8.291 -4.591 1.00 0.48 H new ATOM 0 HE3 LYS A 12 -7.859 6.739 -5.239 1.00 0.48 H new ATOM 0 HZ1 LYS A 12 -9.230 7.949 -6.808 1.00 1.44 H new ATOM 0 HZ2 LYS A 12 -10.025 6.531 -6.317 1.00 1.44 H new ATOM 0 HZ3 LYS A 12 -10.503 8.035 -5.689 1.00 1.44 H new ATOM 186 N THR A 13 -9.339 1.059 -3.003 1.00 0.34 N ATOM 187 CA THR A 13 -10.157 -0.142 -3.119 1.00 0.43 C ATOM 188 C THR A 13 -11.585 0.199 -3.541 1.00 0.51 C ATOM 189 O THR A 13 -11.845 1.288 -4.052 1.00 0.83 O ATOM 190 CB THR A 13 -10.186 -0.928 -1.797 1.00 0.42 C ATOM 191 OG1 THR A 13 -9.109 -0.499 -0.955 1.00 0.73 O ATOM 192 CG2 THR A 13 -10.070 -2.422 -2.052 1.00 0.65 C ATOM 0 H THR A 13 -9.147 1.347 -2.044 1.00 0.34 H new ATOM 0 HA THR A 13 -9.701 -0.765 -3.889 1.00 0.43 H new ATOM 0 HB THR A 13 -11.138 -0.734 -1.303 1.00 0.42 H new ATOM 0 HG1 THR A 13 -8.254 -0.713 -1.383 1.00 0.73 H new ATOM 0 HG21 THR A 13 -10.093 -2.956 -1.102 1.00 0.65 H new ATOM 0 HG22 THR A 13 -10.903 -2.751 -2.673 1.00 0.65 H new ATOM 0 HG23 THR A 13 -9.131 -2.632 -2.564 1.00 0.65 H new ATOM 200 N HIS A 14 -12.503 -0.745 -3.338 1.00 0.48 N ATOM 201 CA HIS A 14 -13.900 -0.554 -3.715 1.00 0.51 C ATOM 202 C HIS A 14 -14.479 0.705 -3.078 1.00 0.53 C ATOM 203 O HIS A 14 -14.884 1.634 -3.778 1.00 0.63 O ATOM 204 CB HIS A 14 -14.731 -1.772 -3.306 1.00 0.58 C ATOM 205 CG HIS A 14 -15.684 -2.229 -4.366 1.00 0.72 C ATOM 206 ND1 HIS A 14 -15.275 -2.659 -5.611 1.00 1.22 N ATOM 207 CD2 HIS A 14 -17.035 -2.319 -4.364 1.00 1.56 C ATOM 208 CE1 HIS A 14 -16.332 -2.995 -6.329 1.00 1.54 C ATOM 209 NE2 HIS A 14 -17.412 -2.798 -5.595 1.00 1.84 N ATOM 0 H HIS A 14 -12.302 -1.651 -2.914 1.00 0.48 H new ATOM 0 HA HIS A 14 -13.940 -0.438 -4.798 1.00 0.51 H new ATOM 0 HB2 HIS A 14 -14.059 -2.593 -3.055 1.00 0.58 H new ATOM 0 HB3 HIS A 14 -15.292 -1.532 -2.403 1.00 0.58 H new ATOM 0 HD2 HIS A 14 -17.693 -2.062 -3.547 1.00 1.56 H new ATOM 0 HE1 HIS A 14 -16.316 -3.367 -7.343 1.00 1.54 H new ATOM 0 HE2 HIS A 14 -18.371 -2.973 -5.894 1.00 1.84 H new ATOM 218 N ASN A 15 -14.520 0.730 -1.748 1.00 0.55 N ATOM 219 CA ASN A 15 -15.054 1.879 -1.022 1.00 0.63 C ATOM 220 C ASN A 15 -14.309 3.155 -1.403 1.00 0.59 C ATOM 221 O ASN A 15 -14.883 4.244 -1.398 1.00 0.86 O ATOM 222 CB ASN A 15 -14.958 1.645 0.489 1.00 0.73 C ATOM 223 CG ASN A 15 -13.573 1.927 1.036 1.00 1.18 C ATOM 224 OD1 ASN A 15 -13.364 2.902 1.758 1.00 2.09 O ATOM 225 ND2 ASN A 15 -12.618 1.072 0.693 1.00 1.59 N ATOM 0 H ASN A 15 -14.191 -0.030 -1.153 1.00 0.55 H new ATOM 0 HA ASN A 15 -16.102 1.997 -1.296 1.00 0.63 H new ATOM 0 HB2 ASN A 15 -15.682 2.281 0.998 1.00 0.73 H new ATOM 0 HB3 ASN A 15 -15.229 0.613 0.711 1.00 0.73 H new ATOM 0 HD21 ASN A 15 -11.665 1.209 1.030 1.00 1.59 H new ATOM 0 HD22 ASN A 15 -12.837 0.277 0.092 1.00 1.59 H new ATOM 232 N GLY A 16 -13.032 3.007 -1.744 1.00 0.35 N ATOM 233 CA GLY A 16 -12.232 4.151 -2.141 1.00 0.31 C ATOM 234 C GLY A 16 -11.143 4.480 -1.142 1.00 0.25 C ATOM 235 O GLY A 16 -10.663 5.613 -1.097 1.00 0.27 O ATOM 0 H GLY A 16 -12.537 2.115 -1.752 1.00 0.35 H new ATOM 0 HA2 GLY A 16 -11.780 3.953 -3.113 1.00 0.31 H new ATOM 0 HA3 GLY A 16 -12.881 5.018 -2.263 1.00 0.31 H new ATOM 239 N LYS A 17 -10.751 3.498 -0.335 1.00 0.22 N ATOM 240 CA LYS A 17 -9.677 3.704 0.624 1.00 0.19 C ATOM 241 C LYS A 17 -8.333 3.545 -0.075 1.00 0.17 C ATOM 242 O LYS A 17 -8.088 2.541 -0.744 1.00 0.19 O ATOM 243 CB LYS A 17 -9.799 2.733 1.814 1.00 0.21 C ATOM 244 CG LYS A 17 -9.291 1.324 1.541 1.00 0.26 C ATOM 245 CD LYS A 17 -9.931 0.314 2.483 1.00 0.54 C ATOM 246 CE LYS A 17 -10.293 -0.975 1.763 1.00 0.72 C ATOM 247 NZ LYS A 17 -11.384 -1.714 2.459 1.00 0.95 N ATOM 0 H LYS A 17 -11.157 2.563 -0.327 1.00 0.22 H new ATOM 0 HA LYS A 17 -9.752 4.715 1.023 1.00 0.19 H new ATOM 0 HB2 LYS A 17 -9.249 3.145 2.660 1.00 0.21 H new ATOM 0 HB3 LYS A 17 -10.846 2.676 2.113 1.00 0.21 H new ATOM 0 HG2 LYS A 17 -9.508 1.050 0.509 1.00 0.26 H new ATOM 0 HG3 LYS A 17 -8.207 1.297 1.657 1.00 0.26 H new ATOM 0 HD2 LYS A 17 -9.245 0.094 3.301 1.00 0.54 H new ATOM 0 HD3 LYS A 17 -10.827 0.747 2.927 1.00 0.54 H new ATOM 0 HE2 LYS A 17 -10.603 -0.746 0.743 1.00 0.72 H new ATOM 0 HE3 LYS A 17 -9.411 -1.612 1.693 1.00 0.72 H new ATOM 0 HZ1 LYS A 17 -11.601 -2.586 1.936 1.00 0.95 H new ATOM 0 HZ2 LYS A 17 -11.079 -1.955 3.424 1.00 0.95 H new ATOM 0 HZ3 LYS A 17 -12.234 -1.117 2.504 1.00 0.95 H new ATOM 261 N THR A 18 -7.503 4.580 0.006 1.00 0.18 N ATOM 262 CA THR A 18 -6.188 4.543 -0.618 1.00 0.20 C ATOM 263 C THR A 18 -5.326 3.490 0.065 1.00 0.16 C ATOM 264 O THR A 18 -4.532 3.802 0.954 1.00 0.23 O ATOM 265 CB THR A 18 -5.484 5.910 -0.546 1.00 0.27 C ATOM 266 OG1 THR A 18 -6.455 6.958 -0.441 1.00 0.34 O ATOM 267 CG2 THR A 18 -4.614 6.138 -1.774 1.00 0.31 C ATOM 0 H THR A 18 -7.717 5.449 0.495 1.00 0.18 H new ATOM 0 HA THR A 18 -6.325 4.290 -1.669 1.00 0.20 H new ATOM 0 HB THR A 18 -4.846 5.918 0.338 1.00 0.27 H new ATOM 0 HG1 THR A 18 -5.998 7.824 -0.394 1.00 0.34 H new ATOM 0 HG21 THR A 18 -4.127 7.110 -1.700 1.00 0.31 H new ATOM 0 HG22 THR A 18 -3.856 5.357 -1.833 1.00 0.31 H new ATOM 0 HG23 THR A 18 -5.235 6.110 -2.670 1.00 0.31 H new ATOM 275 N TYR A 19 -5.535 2.236 -0.314 1.00 0.12 N ATOM 276 CA TYR A 19 -4.836 1.126 0.311 1.00 0.14 C ATOM 277 C TYR A 19 -3.538 0.789 -0.417 1.00 0.09 C ATOM 278 O TYR A 19 -3.474 0.782 -1.649 1.00 0.13 O ATOM 279 CB TYR A 19 -5.763 -0.100 0.393 1.00 0.22 C ATOM 280 CG TYR A 19 -5.515 -1.165 -0.656 1.00 0.26 C ATOM 281 CD1 TYR A 19 -5.958 -0.995 -1.961 1.00 0.33 C ATOM 282 CD2 TYR A 19 -4.817 -2.326 -0.347 1.00 0.33 C ATOM 283 CE1 TYR A 19 -5.727 -1.959 -2.925 1.00 0.43 C ATOM 284 CE2 TYR A 19 -4.584 -3.296 -1.304 1.00 0.42 C ATOM 285 CZ TYR A 19 -5.078 -3.134 -2.573 1.00 0.46 C ATOM 286 OH TYR A 19 -4.808 -4.069 -3.547 1.00 0.57 O ATOM 0 H TYR A 19 -6.184 1.964 -1.052 1.00 0.12 H new ATOM 0 HA TYR A 19 -4.561 1.426 1.322 1.00 0.14 H new ATOM 0 HB2 TYR A 19 -5.656 -0.552 1.379 1.00 0.22 H new ATOM 0 HB3 TYR A 19 -6.796 0.238 0.308 1.00 0.22 H new ATOM 0 HD1 TYR A 19 -6.492 -0.095 -2.227 1.00 0.33 H new ATOM 0 HD2 TYR A 19 -4.450 -2.473 0.658 1.00 0.33 H new ATOM 0 HE1 TYR A 19 -6.049 -1.799 -3.943 1.00 0.43 H new ATOM 0 HE2 TYR A 19 -4.015 -4.179 -1.053 1.00 0.42 H new ATOM 0 HH TYR A 19 -4.349 -4.836 -3.146 1.00 0.57 H new ATOM 296 N TYR A 20 -2.502 0.530 0.372 1.00 0.12 N ATOM 297 CA TYR A 20 -1.195 0.161 -0.150 1.00 0.13 C ATOM 298 C TYR A 20 -1.009 -1.353 -0.028 1.00 0.13 C ATOM 299 O TYR A 20 -1.408 -1.952 0.973 1.00 0.17 O ATOM 300 CB TYR A 20 -0.100 0.903 0.624 1.00 0.19 C ATOM 301 CG TYR A 20 -0.385 2.378 0.810 1.00 0.19 C ATOM 302 CD1 TYR A 20 -1.230 2.820 1.822 1.00 0.21 C ATOM 303 CD2 TYR A 20 0.200 3.330 -0.014 1.00 0.21 C ATOM 304 CE1 TYR A 20 -1.491 4.164 1.999 1.00 0.25 C ATOM 305 CE2 TYR A 20 -0.055 4.678 0.159 1.00 0.24 C ATOM 306 CZ TYR A 20 -0.901 5.089 1.166 1.00 0.26 C ATOM 307 OH TYR A 20 -1.158 6.430 1.341 1.00 0.32 O ATOM 0 H TYR A 20 -2.546 0.570 1.390 1.00 0.12 H new ATOM 0 HA TYR A 20 -1.126 0.441 -1.201 1.00 0.13 H new ATOM 0 HB2 TYR A 20 0.020 0.438 1.603 1.00 0.19 H new ATOM 0 HB3 TYR A 20 0.847 0.788 0.098 1.00 0.19 H new ATOM 0 HD1 TYR A 20 -1.690 2.099 2.481 1.00 0.21 H new ATOM 0 HD2 TYR A 20 0.865 3.012 -0.803 1.00 0.21 H new ATOM 0 HE1 TYR A 20 -2.155 4.489 2.787 1.00 0.25 H new ATOM 0 HE2 TYR A 20 0.407 5.405 -0.492 1.00 0.24 H new ATOM 0 HH TYR A 20 -0.663 6.948 0.672 1.00 0.32 H new ATOM 317 N TYR A 21 -0.446 -1.975 -1.059 1.00 0.11 N ATOM 318 CA TYR A 21 -0.269 -3.425 -1.064 1.00 0.11 C ATOM 319 C TYR A 21 1.162 -3.823 -1.408 1.00 0.09 C ATOM 320 O TYR A 21 1.813 -3.194 -2.241 1.00 0.13 O ATOM 321 CB TYR A 21 -1.239 -4.064 -2.064 1.00 0.16 C ATOM 322 CG TYR A 21 -1.161 -5.575 -2.117 1.00 0.15 C ATOM 323 CD1 TYR A 21 -1.664 -6.353 -1.082 1.00 0.23 C ATOM 324 CD2 TYR A 21 -0.573 -6.221 -3.197 1.00 0.23 C ATOM 325 CE1 TYR A 21 -1.591 -7.733 -1.125 1.00 0.26 C ATOM 326 CE2 TYR A 21 -0.497 -7.601 -3.247 1.00 0.23 C ATOM 327 CZ TYR A 21 -1.027 -8.352 -2.221 1.00 0.20 C ATOM 328 OH TYR A 21 -0.931 -9.725 -2.256 1.00 0.24 O ATOM 0 H TYR A 21 -0.106 -1.503 -1.897 1.00 0.11 H new ATOM 0 HA TYR A 21 -0.481 -3.787 -0.058 1.00 0.11 H new ATOM 0 HB2 TYR A 21 -2.257 -3.772 -1.805 1.00 0.16 H new ATOM 0 HB3 TYR A 21 -1.036 -3.665 -3.058 1.00 0.16 H new ATOM 0 HD1 TYR A 21 -2.120 -5.872 -0.229 1.00 0.23 H new ATOM 0 HD2 TYR A 21 -0.169 -5.637 -4.010 1.00 0.23 H new ATOM 0 HE1 TYR A 21 -1.973 -8.323 -0.305 1.00 0.26 H new ATOM 0 HE2 TYR A 21 -0.024 -8.088 -4.087 1.00 0.23 H new ATOM 0 HH TYR A 21 -0.511 -10.002 -3.097 1.00 0.24 H new ATOM 338 N ASN A 22 1.633 -4.891 -0.771 1.00 0.09 N ATOM 339 CA ASN A 22 2.971 -5.412 -1.023 1.00 0.11 C ATOM 340 C ASN A 22 2.890 -6.760 -1.728 1.00 0.08 C ATOM 341 O ASN A 22 2.306 -7.708 -1.200 1.00 0.11 O ATOM 342 CB ASN A 22 3.744 -5.562 0.288 1.00 0.19 C ATOM 343 CG ASN A 22 5.243 -5.638 0.070 1.00 0.31 C ATOM 344 OD1 ASN A 22 5.713 -5.785 -1.059 1.00 0.83 O ATOM 345 ND2 ASN A 22 6.003 -5.536 1.154 1.00 1.06 N ATOM 0 H ASN A 22 1.104 -5.414 -0.073 1.00 0.09 H new ATOM 0 HA ASN A 22 3.497 -4.705 -1.664 1.00 0.11 H new ATOM 0 HB2 ASN A 22 3.517 -4.718 0.939 1.00 0.19 H new ATOM 0 HB3 ASN A 22 3.408 -6.462 0.804 1.00 0.19 H new ATOM 0 HD21 ASN A 22 7.019 -5.579 1.071 1.00 1.06 H new ATOM 0 HD22 ASN A 22 5.571 -5.415 2.070 1.00 1.06 H new ATOM 352 N HIS A 23 3.468 -6.836 -2.924 1.00 0.12 N ATOM 353 CA HIS A 23 3.438 -8.059 -3.717 1.00 0.14 C ATOM 354 C HIS A 23 4.645 -8.945 -3.426 1.00 0.14 C ATOM 355 O HIS A 23 4.802 -10.007 -4.028 1.00 0.25 O ATOM 356 CB HIS A 23 3.392 -7.724 -5.211 1.00 0.19 C ATOM 357 CG HIS A 23 3.229 -6.266 -5.507 1.00 0.37 C ATOM 358 ND1 HIS A 23 2.154 -5.526 -5.061 1.00 0.26 N ATOM 359 CD2 HIS A 23 4.009 -5.407 -6.206 1.00 0.96 C ATOM 360 CE1 HIS A 23 2.279 -4.278 -5.472 1.00 0.40 C ATOM 361 NE2 HIS A 23 3.396 -4.179 -6.168 1.00 0.94 N ATOM 0 H HIS A 23 3.964 -6.062 -3.365 1.00 0.12 H new ATOM 0 HA HIS A 23 2.538 -8.608 -3.440 1.00 0.14 H new ATOM 0 HB2 HIS A 23 4.310 -8.078 -5.680 1.00 0.19 H new ATOM 0 HB3 HIS A 23 2.568 -8.271 -5.670 1.00 0.19 H new ATOM 0 HD2 HIS A 23 4.939 -5.644 -6.701 1.00 0.96 H new ATOM 0 HE1 HIS A 23 1.585 -3.475 -5.273 1.00 0.40 H new ATOM 0 HE2 HIS A 23 3.747 -3.328 -6.607 1.00 0.94 H new ATOM 370 N ASN A 24 5.499 -8.503 -2.508 1.00 0.15 N ATOM 371 CA ASN A 24 6.685 -9.269 -2.142 1.00 0.19 C ATOM 372 C ASN A 24 6.405 -10.141 -0.925 1.00 0.19 C ATOM 373 O ASN A 24 7.039 -11.179 -0.732 1.00 0.21 O ATOM 374 CB ASN A 24 7.857 -8.331 -1.848 1.00 0.25 C ATOM 375 CG ASN A 24 8.180 -7.422 -3.017 1.00 0.28 C ATOM 376 OD1 ASN A 24 7.884 -7.741 -4.168 1.00 0.30 O ATOM 377 ND2 ASN A 24 8.793 -6.280 -2.726 1.00 0.34 N ATOM 0 H ASN A 24 5.392 -7.622 -2.006 1.00 0.15 H new ATOM 0 HA ASN A 24 6.947 -9.912 -2.983 1.00 0.19 H new ATOM 0 HB2 ASN A 24 7.622 -7.724 -0.974 1.00 0.25 H new ATOM 0 HB3 ASN A 24 8.738 -8.922 -1.598 1.00 0.25 H new ATOM 0 HD21 ASN A 24 9.037 -5.628 -3.471 1.00 0.34 H new ATOM 0 HD22 ASN A 24 9.020 -6.055 -1.757 1.00 0.34 H new ATOM 384 N THR A 25 5.455 -9.705 -0.107 1.00 0.17 N ATOM 385 CA THR A 25 5.088 -10.433 1.100 1.00 0.21 C ATOM 386 C THR A 25 3.573 -10.536 1.236 1.00 0.17 C ATOM 387 O THR A 25 3.062 -10.993 2.259 1.00 0.20 O ATOM 388 CB THR A 25 5.660 -9.752 2.359 1.00 0.26 C ATOM 389 OG1 THR A 25 4.892 -8.585 2.673 1.00 0.24 O ATOM 390 CG2 THR A 25 7.116 -9.364 2.154 1.00 0.33 C ATOM 0 H THR A 25 4.923 -8.848 -0.259 1.00 0.17 H new ATOM 0 HA THR A 25 5.512 -11.433 1.012 1.00 0.21 H new ATOM 0 HB THR A 25 5.604 -10.461 3.185 1.00 0.26 H new ATOM 0 HG1 THR A 25 5.259 -8.158 3.475 1.00 0.24 H new ATOM 0 HG21 THR A 25 7.496 -8.885 3.057 1.00 0.33 H new ATOM 0 HG22 THR A 25 7.704 -10.257 1.942 1.00 0.33 H new ATOM 0 HG23 THR A 25 7.193 -8.671 1.316 1.00 0.33 H new ATOM 398 N LYS A 26 2.861 -10.105 0.196 1.00 0.13 N ATOM 399 CA LYS A 26 1.402 -10.135 0.194 1.00 0.12 C ATOM 400 C LYS A 26 0.844 -9.425 1.424 1.00 0.11 C ATOM 401 O LYS A 26 0.361 -10.065 2.358 1.00 0.15 O ATOM 402 CB LYS A 26 0.895 -11.578 0.138 1.00 0.17 C ATOM 403 CG LYS A 26 1.627 -12.436 -0.879 1.00 0.21 C ATOM 404 CD LYS A 26 1.022 -12.285 -2.261 1.00 0.46 C ATOM 405 CE LYS A 26 1.641 -13.264 -3.237 1.00 0.65 C ATOM 406 NZ LYS A 26 0.611 -14.024 -3.999 1.00 1.29 N ATOM 0 H LYS A 26 3.274 -9.730 -0.658 1.00 0.13 H new ATOM 0 HA LYS A 26 1.053 -9.608 -0.694 1.00 0.12 H new ATOM 0 HB2 LYS A 26 0.998 -12.030 1.125 1.00 0.17 H new ATOM 0 HB3 LYS A 26 -0.169 -11.572 -0.101 1.00 0.17 H new ATOM 0 HG2 LYS A 26 2.679 -12.153 -0.907 1.00 0.21 H new ATOM 0 HG3 LYS A 26 1.586 -13.481 -0.573 1.00 0.21 H new ATOM 0 HD2 LYS A 26 -0.054 -12.449 -2.210 1.00 0.46 H new ATOM 0 HD3 LYS A 26 1.173 -11.266 -2.618 1.00 0.46 H new ATOM 0 HE2 LYS A 26 2.282 -12.724 -3.934 1.00 0.65 H new ATOM 0 HE3 LYS A 26 2.278 -13.962 -2.694 1.00 0.65 H new ATOM 0 HZ1 LYS A 26 1.079 -14.682 -4.655 1.00 1.29 H new ATOM 0 HZ2 LYS A 26 0.015 -14.561 -3.337 1.00 1.29 H new ATOM 0 HZ3 LYS A 26 0.019 -13.361 -4.538 1.00 1.29 H new ATOM 420 N THR A 27 0.925 -8.097 1.422 1.00 0.08 N ATOM 421 CA THR A 27 0.446 -7.301 2.550 1.00 0.10 C ATOM 422 C THR A 27 -0.502 -6.194 2.095 1.00 0.11 C ATOM 423 O THR A 27 -0.090 -5.249 1.425 1.00 0.14 O ATOM 424 CB THR A 27 1.616 -6.671 3.327 1.00 0.13 C ATOM 425 OG1 THR A 27 2.618 -7.659 3.588 1.00 0.20 O ATOM 426 CG2 THR A 27 1.135 -6.074 4.639 1.00 0.12 C ATOM 0 H THR A 27 1.316 -7.550 0.655 1.00 0.08 H new ATOM 0 HA THR A 27 -0.095 -7.984 3.205 1.00 0.10 H new ATOM 0 HB THR A 27 2.041 -5.874 2.717 1.00 0.13 H new ATOM 0 HG1 THR A 27 3.336 -7.579 2.926 1.00 0.20 H new ATOM 0 HG21 THR A 27 1.979 -5.635 5.170 1.00 0.12 H new ATOM 0 HG22 THR A 27 0.392 -5.302 4.437 1.00 0.12 H new ATOM 0 HG23 THR A 27 0.688 -6.856 5.252 1.00 0.12 H new ATOM 434 N SER A 28 -1.768 -6.306 2.487 1.00 0.10 N ATOM 435 CA SER A 28 -2.773 -5.314 2.120 1.00 0.13 C ATOM 436 C SER A 28 -3.178 -4.466 3.321 1.00 0.12 C ATOM 437 O SER A 28 -3.610 -4.990 4.349 1.00 0.19 O ATOM 438 CB SER A 28 -4.008 -6.002 1.532 1.00 0.16 C ATOM 439 OG SER A 28 -5.043 -5.068 1.283 1.00 1.05 O ATOM 0 H SER A 28 -2.122 -7.073 3.058 1.00 0.10 H new ATOM 0 HA SER A 28 -2.334 -4.657 1.369 1.00 0.13 H new ATOM 0 HB2 SER A 28 -3.739 -6.507 0.604 1.00 0.16 H new ATOM 0 HB3 SER A 28 -4.364 -6.768 2.221 1.00 0.16 H new ATOM 0 HG SER A 28 -4.771 -4.462 0.562 1.00 1.05 H new ATOM 445 N THR A 29 -3.042 -3.150 3.179 1.00 0.13 N ATOM 446 CA THR A 29 -3.401 -2.217 4.245 1.00 0.15 C ATOM 447 C THR A 29 -3.794 -0.865 3.659 1.00 0.17 C ATOM 448 O THR A 29 -3.600 -0.625 2.471 1.00 0.34 O ATOM 449 CB THR A 29 -2.238 -2.025 5.238 1.00 0.20 C ATOM 450 OG1 THR A 29 -2.699 -1.324 6.400 1.00 0.27 O ATOM 451 CG2 THR A 29 -1.090 -1.258 4.598 1.00 0.26 C ATOM 0 H THR A 29 -2.685 -2.704 2.334 1.00 0.13 H new ATOM 0 HA THR A 29 -4.249 -2.643 4.781 1.00 0.15 H new ATOM 0 HB THR A 29 -1.873 -3.011 5.526 1.00 0.20 H new ATOM 0 HG1 THR A 29 -1.956 -1.207 7.028 1.00 0.27 H new ATOM 0 HG21 THR A 29 -0.284 -1.138 5.322 1.00 0.26 H new ATOM 0 HG22 THR A 29 -0.721 -1.810 3.733 1.00 0.26 H new ATOM 0 HG23 THR A 29 -1.441 -0.276 4.280 1.00 0.26 H new ATOM 459 N TRP A 30 -4.348 0.016 4.489 1.00 0.14 N ATOM 460 CA TRP A 30 -4.737 1.347 4.027 1.00 0.14 C ATOM 461 C TRP A 30 -3.746 2.396 4.518 1.00 0.14 C ATOM 462 O TRP A 30 -3.745 3.534 4.048 1.00 0.19 O ATOM 463 CB TRP A 30 -6.157 1.717 4.481 1.00 0.16 C ATOM 464 CG TRP A 30 -6.829 0.683 5.334 1.00 0.18 C ATOM 465 CD1 TRP A 30 -7.206 0.822 6.637 1.00 0.30 C ATOM 466 CD2 TRP A 30 -7.242 -0.630 4.936 1.00 0.23 C ATOM 467 NE1 TRP A 30 -7.808 -0.330 7.082 1.00 0.40 N ATOM 468 CE2 TRP A 30 -7.839 -1.237 6.056 1.00 0.36 C ATOM 469 CE3 TRP A 30 -7.145 -1.357 3.748 1.00 0.25 C ATOM 470 CZ2 TRP A 30 -8.344 -2.534 6.018 1.00 0.47 C ATOM 471 CZ3 TRP A 30 -7.646 -2.644 3.711 1.00 0.37 C ATOM 472 CH2 TRP A 30 -8.239 -3.221 4.840 1.00 0.46 C ATOM 0 H TRP A 30 -4.536 -0.164 5.475 1.00 0.14 H new ATOM 0 HA TRP A 30 -4.727 1.326 2.937 1.00 0.14 H new ATOM 0 HB2 TRP A 30 -6.114 2.654 5.035 1.00 0.16 H new ATOM 0 HB3 TRP A 30 -6.771 1.896 3.599 1.00 0.16 H new ATOM 0 HD1 TRP A 30 -7.053 1.710 7.233 1.00 0.30 H new ATOM 0 HE1 TRP A 30 -8.172 -0.485 8.022 1.00 0.40 H new ATOM 0 HE3 TRP A 30 -6.686 -0.921 2.873 1.00 0.25 H new ATOM 0 HZ2 TRP A 30 -8.802 -2.982 6.888 1.00 0.47 H new ATOM 0 HZ3 TRP A 30 -7.579 -3.214 2.796 1.00 0.37 H new ATOM 0 HH2 TRP A 30 -8.621 -4.229 4.780 1.00 0.46 H new ATOM 483 N THR A 31 -2.895 2.003 5.463 1.00 0.14 N ATOM 484 CA THR A 31 -1.884 2.901 6.007 1.00 0.19 C ATOM 485 C THR A 31 -0.637 2.907 5.144 1.00 0.15 C ATOM 486 O THR A 31 -0.274 1.897 4.539 1.00 0.15 O ATOM 487 CB THR A 31 -1.492 2.521 7.445 1.00 0.28 C ATOM 488 OG1 THR A 31 -2.655 2.127 8.185 1.00 0.32 O ATOM 489 CG2 THR A 31 -0.809 3.685 8.147 1.00 0.36 C ATOM 0 H THR A 31 -2.887 1.067 5.867 1.00 0.14 H new ATOM 0 HA THR A 31 -2.328 3.896 6.016 1.00 0.19 H new ATOM 0 HB THR A 31 -0.793 1.686 7.397 1.00 0.28 H new ATOM 0 HG1 THR A 31 -2.395 1.885 9.098 1.00 0.32 H new ATOM 0 HG21 THR A 31 -0.542 3.391 9.162 1.00 0.36 H new ATOM 0 HG22 THR A 31 0.092 3.962 7.600 1.00 0.36 H new ATOM 0 HG23 THR A 31 -1.488 4.537 8.183 1.00 0.36 H new ATOM 497 N ASP A 32 0.004 4.062 5.091 1.00 0.19 N ATOM 498 CA ASP A 32 1.207 4.242 4.300 1.00 0.19 C ATOM 499 C ASP A 32 2.291 3.242 4.704 1.00 0.15 C ATOM 500 O ASP A 32 2.579 3.076 5.890 1.00 0.23 O ATOM 501 CB ASP A 32 1.716 5.671 4.467 1.00 0.25 C ATOM 502 CG ASP A 32 2.203 5.955 5.875 1.00 1.42 C ATOM 503 OD1 ASP A 32 1.353 6.140 6.771 1.00 2.13 O ATOM 504 OD2 ASP A 32 3.434 5.991 6.081 1.00 2.10 O ATOM 0 H ASP A 32 -0.294 4.898 5.594 1.00 0.19 H new ATOM 0 HA ASP A 32 0.964 4.062 3.253 1.00 0.19 H new ATOM 0 HB2 ASP A 32 2.529 5.848 3.763 1.00 0.25 H new ATOM 0 HB3 ASP A 32 0.918 6.369 4.215 1.00 0.25 H new ATOM 509 N PRO A 33 2.904 2.550 3.721 1.00 0.13 N ATOM 510 CA PRO A 33 3.953 1.563 3.991 1.00 0.16 C ATOM 511 C PRO A 33 5.244 2.215 4.462 1.00 0.15 C ATOM 512 O PRO A 33 6.021 1.616 5.207 1.00 0.24 O ATOM 513 CB PRO A 33 4.151 0.877 2.641 1.00 0.25 C ATOM 514 CG PRO A 33 3.735 1.891 1.637 1.00 0.27 C ATOM 515 CD PRO A 33 2.626 2.677 2.277 1.00 0.23 C ATOM 0 HA PRO A 33 3.676 0.875 4.790 1.00 0.16 H new ATOM 0 HB2 PRO A 33 5.190 0.580 2.497 1.00 0.25 H new ATOM 0 HB3 PRO A 33 3.547 -0.027 2.564 1.00 0.25 H new ATOM 0 HG2 PRO A 33 4.569 2.540 1.369 1.00 0.27 H new ATOM 0 HG3 PRO A 33 3.395 1.414 0.718 1.00 0.27 H new ATOM 0 HD2 PRO A 33 2.635 3.719 1.956 1.00 0.23 H new ATOM 0 HD3 PRO A 33 1.647 2.273 2.019 1.00 0.23 H new ATOM 523 N ARG A 34 5.451 3.454 4.038 1.00 0.22 N ATOM 524 CA ARG A 34 6.630 4.215 4.433 1.00 0.29 C ATOM 525 C ARG A 34 6.722 4.309 5.953 1.00 0.33 C ATOM 526 O ARG A 34 7.801 4.520 6.507 1.00 0.44 O ATOM 527 CB ARG A 34 6.582 5.619 3.826 1.00 0.36 C ATOM 528 CG ARG A 34 6.349 5.627 2.325 1.00 0.64 C ATOM 529 CD ARG A 34 7.489 6.310 1.588 1.00 0.87 C ATOM 530 NE ARG A 34 7.597 7.723 1.941 1.00 1.71 N ATOM 531 CZ ARG A 34 7.192 8.714 1.152 1.00 2.41 C ATOM 532 NH1 ARG A 34 6.655 8.449 -0.031 1.00 2.67 N ATOM 533 NH2 ARG A 34 7.325 9.973 1.547 1.00 3.34 N ATOM 0 H ARG A 34 4.815 3.956 3.418 1.00 0.22 H new ATOM 0 HA ARG A 34 7.514 3.697 4.061 1.00 0.29 H new ATOM 0 HB2 ARG A 34 5.789 6.188 4.311 1.00 0.36 H new ATOM 0 HB3 ARG A 34 7.520 6.131 4.042 1.00 0.36 H new ATOM 0 HG2 ARG A 34 6.244 4.603 1.967 1.00 0.64 H new ATOM 0 HG3 ARG A 34 5.413 6.139 2.104 1.00 0.64 H new ATOM 0 HD2 ARG A 34 8.426 5.805 1.821 1.00 0.87 H new ATOM 0 HD3 ARG A 34 7.335 6.215 0.513 1.00 0.87 H new ATOM 0 HE ARG A 34 8.006 7.963 2.844 1.00 1.71 H new ATOM 0 HH11 ARG A 34 6.551 7.482 -0.339 1.00 2.67 H new ATOM 0 HH12 ARG A 34 6.346 9.212 -0.633 1.00 2.67 H new ATOM 0 HH21 ARG A 34 7.738 10.181 2.456 1.00 3.34 H new ATOM 0 HH22 ARG A 34 7.014 10.733 0.942 1.00 3.34 H new