USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 33 HIS : no HD1:sc= -0.073 K(o=0.26,f=-0.55) USER MOD Set 1.2: A 44 THR OG1 : rot 135:sc= 0.33 USER MOD Set 2.1: A 9 THR OG1 : rot 52:sc= 1.58 USER MOD Set 2.2: A 26 LYS NZ :NH3+ -148:sc= 1.12 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 36:sc= 0.162 USER MOD Single : A 4 LYS NZ :NH3+ -167:sc= -0.0575 (180deg=-0.283) USER MOD Single : A 12 SER OG : rot 4:sc= 0.434 USER MOD Single : A 16 ASN : amide:sc= -0.264 K(o=-0.26,f=-1.7) USER MOD Single : A 17 LYS NZ :NH3+ -172:sc= 2.35 (180deg=2.05) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= -0.48 USER MOD Single : A 35 SER OG : rot 180:sc= -0.107 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 153:sc= 0.155 (180deg=-1.77!) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 -7.974 10.995 -6.071 1.00 0.00 N ATOM 14 CA THR A 2 -7.149 10.148 -5.225 1.00 0.00 C ATOM 15 C THR A 2 -7.608 8.698 -5.330 1.00 0.00 C ATOM 16 O THR A 2 -8.634 8.307 -4.768 1.00 0.00 O ATOM 17 CB THR A 2 -7.202 10.605 -3.752 1.00 0.00 C ATOM 18 OG1 THR A 2 -6.917 12.007 -3.669 1.00 0.00 O ATOM 19 CG2 THR A 2 -6.199 9.832 -2.906 1.00 0.00 C ATOM 0 HA THR A 2 -6.119 10.231 -5.572 1.00 0.00 H new ATOM 0 HB THR A 2 -8.203 10.409 -3.369 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.304 12.466 -4.444 1.00 0.00 H new ATOM 0 HG21 THR A 2 -6.256 10.173 -1.872 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.429 8.768 -2.951 1.00 0.00 H new ATOM 0 HG23 THR A 2 -5.193 10.002 -3.289 1.00 0.00 H new ATOM 27 N CYS A 3 -6.844 7.916 -6.065 1.00 0.00 N ATOM 28 CA CYS A 3 -7.140 6.515 -6.278 1.00 0.00 C ATOM 29 C CYS A 3 -6.335 5.652 -5.323 1.00 0.00 C ATOM 30 O CYS A 3 -5.200 5.987 -4.985 1.00 0.00 O ATOM 31 CB CYS A 3 -6.834 6.140 -7.730 1.00 0.00 C ATOM 32 SG CYS A 3 -7.968 6.898 -8.940 1.00 0.00 S ATOM 0 H CYS A 3 -5.996 8.236 -6.533 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.198 6.340 -6.083 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.813 6.440 -7.966 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.880 5.056 -7.833 1.00 0.00 H new ATOM 37 N LYS A 4 -6.916 4.544 -4.891 1.00 0.00 N ATOM 38 CA LYS A 4 -6.230 3.645 -3.981 1.00 0.00 C ATOM 39 C LYS A 4 -6.680 2.207 -4.178 1.00 0.00 C ATOM 40 O LYS A 4 -7.864 1.928 -4.366 1.00 0.00 O ATOM 41 CB LYS A 4 -6.416 4.067 -2.519 1.00 0.00 C ATOM 42 CG LYS A 4 -7.853 4.063 -2.034 1.00 0.00 C ATOM 43 CD LYS A 4 -7.930 4.444 -0.565 1.00 0.00 C ATOM 44 CE LYS A 4 -9.368 4.462 -0.068 1.00 0.00 C ATOM 45 NZ LYS A 4 -10.212 5.423 -0.833 1.00 0.00 N ATOM 0 H LYS A 4 -7.856 4.248 -5.155 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.167 3.707 -4.216 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.832 3.400 -1.886 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.006 5.069 -2.390 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.443 4.762 -2.627 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.288 3.074 -2.181 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.348 3.737 0.026 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.481 5.426 -0.419 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.792 3.461 -0.151 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.383 4.728 0.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.112 5.569 -0.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.713 6.331 -0.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.401 5.040 -1.781 1.00 0.00 H new ATOM 59 N ALA A 5 -5.708 1.315 -4.131 1.00 0.00 N ATOM 60 CA ALA A 5 -5.924 -0.111 -4.297 1.00 0.00 C ATOM 61 C ALA A 5 -4.720 -0.848 -3.739 1.00 0.00 C ATOM 62 O ALA A 5 -3.615 -0.308 -3.744 1.00 0.00 O ATOM 63 CB ALA A 5 -6.136 -0.461 -5.764 1.00 0.00 C ATOM 0 H ALA A 5 -4.731 1.564 -3.974 1.00 0.00 H new ATOM 0 HA ALA A 5 -6.823 -0.410 -3.758 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.296 -1.535 -5.862 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -7.008 0.072 -6.143 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -5.256 -0.171 -6.338 1.00 0.00 H new ATOM 69 N GLU A 6 -4.929 -2.053 -3.237 1.00 0.00 N ATOM 70 CA GLU A 6 -3.843 -2.828 -2.661 1.00 0.00 C ATOM 71 C GLU A 6 -2.789 -3.138 -3.715 1.00 0.00 C ATOM 72 O GLU A 6 -3.114 -3.365 -4.883 1.00 0.00 O ATOM 73 CB GLU A 6 -4.367 -4.122 -2.037 1.00 0.00 C ATOM 74 CG GLU A 6 -5.755 -3.985 -1.434 1.00 0.00 C ATOM 75 CD GLU A 6 -6.127 -5.167 -0.572 1.00 0.00 C ATOM 76 OE1 GLU A 6 -5.927 -6.315 -1.021 1.00 0.00 O ATOM 77 OE2 GLU A 6 -6.614 -4.952 0.558 1.00 0.00 O ATOM 0 H GLU A 6 -5.838 -2.515 -3.216 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.383 -2.231 -1.874 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.386 -4.902 -2.798 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.674 -4.449 -1.262 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.800 -3.074 -0.837 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.487 -3.878 -2.234 1.00 0.00 H new ATOM 84 N CYS A 7 -1.533 -3.124 -3.293 1.00 0.00 N ATOM 85 CA CYS A 7 -0.412 -3.391 -4.189 1.00 0.00 C ATOM 86 C CYS A 7 -0.592 -4.748 -4.863 1.00 0.00 C ATOM 87 O CYS A 7 -0.857 -5.747 -4.195 1.00 0.00 O ATOM 88 CB CYS A 7 0.915 -3.355 -3.417 1.00 0.00 C ATOM 89 SG CYS A 7 2.403 -3.419 -4.477 1.00 0.00 S ATOM 0 H CYS A 7 -1.261 -2.929 -2.329 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.387 -2.616 -4.955 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.949 -2.445 -2.818 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.941 -4.195 -2.723 1.00 0.00 H new ATOM 94 N PRO A 8 -0.470 -4.793 -6.203 1.00 0.00 N ATOM 95 CA PRO A 8 -0.638 -6.024 -6.983 1.00 0.00 C ATOM 96 C PRO A 8 0.233 -7.164 -6.468 1.00 0.00 C ATOM 97 O PRO A 8 -0.208 -8.308 -6.381 1.00 0.00 O ATOM 98 CB PRO A 8 -0.213 -5.624 -8.406 1.00 0.00 C ATOM 99 CG PRO A 8 0.433 -4.283 -8.275 1.00 0.00 C ATOM 100 CD PRO A 8 -0.182 -3.642 -7.066 1.00 0.00 C ATOM 0 HA PRO A 8 -1.660 -6.397 -6.924 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.480 -6.353 -8.827 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.074 -5.580 -9.074 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.512 -4.380 -8.158 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.262 -3.679 -9.166 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.501 -2.939 -6.589 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -1.086 -3.088 -7.317 1.00 0.00 H new ATOM 108 N THR A 9 1.468 -6.844 -6.115 1.00 0.00 N ATOM 109 CA THR A 9 2.389 -7.839 -5.596 1.00 0.00 C ATOM 110 C THR A 9 2.344 -7.868 -4.072 1.00 0.00 C ATOM 111 O THR A 9 3.381 -7.790 -3.411 1.00 0.00 O ATOM 112 CB THR A 9 3.832 -7.566 -6.067 1.00 0.00 C ATOM 113 OG1 THR A 9 4.208 -6.216 -5.756 1.00 0.00 O ATOM 114 CG2 THR A 9 3.967 -7.801 -7.564 1.00 0.00 C ATOM 0 H THR A 9 1.855 -5.902 -6.179 1.00 0.00 H new ATOM 0 HA THR A 9 2.077 -8.809 -5.983 1.00 0.00 H new ATOM 0 HB THR A 9 4.494 -8.256 -5.544 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.040 -6.040 -4.807 1.00 0.00 H new ATOM 0 HG21 THR A 9 4.993 -7.602 -7.872 1.00 0.00 H new ATOM 0 HG22 THR A 9 3.713 -8.836 -7.794 1.00 0.00 H new ATOM 0 HG23 THR A 9 3.291 -7.134 -8.099 1.00 0.00 H new ATOM 122 N TRP A 10 1.141 -7.963 -3.520 1.00 0.00 N ATOM 123 CA TRP A 10 0.967 -7.989 -2.078 1.00 0.00 C ATOM 124 C TRP A 10 -0.344 -8.675 -1.709 1.00 0.00 C ATOM 125 O TRP A 10 -1.387 -8.416 -2.310 1.00 0.00 O ATOM 126 CB TRP A 10 0.982 -6.568 -1.510 1.00 0.00 C ATOM 127 CG TRP A 10 1.268 -6.518 -0.041 1.00 0.00 C ATOM 128 CD1 TRP A 10 0.433 -6.890 0.972 1.00 0.00 C ATOM 129 CD2 TRP A 10 2.472 -6.055 0.578 1.00 0.00 C ATOM 130 NE1 TRP A 10 1.050 -6.701 2.185 1.00 0.00 N ATOM 131 CE2 TRP A 10 2.305 -6.185 1.970 1.00 0.00 C ATOM 132 CE3 TRP A 10 3.679 -5.548 0.088 1.00 0.00 C ATOM 133 CZ2 TRP A 10 3.304 -5.824 2.874 1.00 0.00 C ATOM 134 CZ3 TRP A 10 4.664 -5.190 0.986 1.00 0.00 C ATOM 135 CH2 TRP A 10 4.471 -5.330 2.364 1.00 0.00 C ATOM 0 H TRP A 10 0.273 -8.023 -4.052 1.00 0.00 H new ATOM 0 HA TRP A 10 1.795 -8.552 -1.648 1.00 0.00 H new ATOM 0 HB2 TRP A 10 1.733 -5.981 -2.039 1.00 0.00 H new ATOM 0 HB3 TRP A 10 0.017 -6.098 -1.701 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -0.567 -7.277 0.840 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.643 -6.910 3.097 1.00 0.00 H new ATOM 0 HE3 TRP A 10 3.838 -5.438 -0.975 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.160 -5.931 3.939 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.600 -4.795 0.618 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.262 -5.041 3.040 1.00 0.00 H new ATOM 146 N ASP A 11 -0.275 -9.548 -0.719 1.00 0.00 N ATOM 147 CA ASP A 11 -1.442 -10.286 -0.251 1.00 0.00 C ATOM 148 C ASP A 11 -1.303 -10.629 1.226 1.00 0.00 C ATOM 149 O ASP A 11 -2.296 -10.799 1.936 1.00 0.00 O ATOM 150 CB ASP A 11 -1.629 -11.574 -1.069 1.00 0.00 C ATOM 151 CG ASP A 11 -0.399 -12.473 -1.062 1.00 0.00 C ATOM 152 OD1 ASP A 11 0.004 -12.936 0.028 1.00 0.00 O ATOM 153 OD2 ASP A 11 0.164 -12.708 -2.148 1.00 0.00 O ATOM 0 H ASP A 11 0.586 -9.767 -0.217 1.00 0.00 H new ATOM 0 HA ASP A 11 -2.319 -9.652 -0.384 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.479 -12.129 -0.672 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.873 -11.311 -2.098 1.00 0.00 H new ATOM 158 N SER A 12 -0.060 -10.762 1.662 1.00 0.00 N ATOM 159 CA SER A 12 0.255 -11.126 3.031 1.00 0.00 C ATOM 160 C SER A 12 -0.009 -9.988 4.018 1.00 0.00 C ATOM 161 O SER A 12 -0.363 -8.869 3.634 1.00 0.00 O ATOM 162 CB SER A 12 1.714 -11.567 3.107 1.00 0.00 C ATOM 163 OG SER A 12 1.996 -12.555 2.128 1.00 0.00 O ATOM 0 H SER A 12 0.760 -10.620 1.073 1.00 0.00 H new ATOM 0 HA SER A 12 -0.403 -11.946 3.319 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.366 -10.706 2.959 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.927 -11.962 4.100 1.00 0.00 H new ATOM 0 HG SER A 12 1.204 -12.695 1.567 1.00 0.00 H new ATOM 169 N VAL A 13 0.169 -10.296 5.296 1.00 0.00 N ATOM 170 CA VAL A 13 -0.045 -9.336 6.366 1.00 0.00 C ATOM 171 C VAL A 13 1.134 -8.373 6.484 1.00 0.00 C ATOM 172 O VAL A 13 2.285 -8.790 6.603 1.00 0.00 O ATOM 173 CB VAL A 13 -0.255 -10.063 7.715 1.00 0.00 C ATOM 174 CG1 VAL A 13 -0.416 -9.073 8.858 1.00 0.00 C ATOM 175 CG2 VAL A 13 -1.460 -10.989 7.636 1.00 0.00 C ATOM 0 H VAL A 13 0.465 -11.217 5.618 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.941 -8.765 6.122 1.00 0.00 H new ATOM 0 HB VAL A 13 0.634 -10.661 7.916 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.562 -9.616 9.792 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.479 -8.455 8.933 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.281 -8.437 8.669 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.595 -11.493 8.593 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.352 -10.407 7.404 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.298 -11.731 6.854 1.00 0.00 H new ATOM 185 N CYS A 14 0.828 -7.084 6.448 1.00 0.00 N ATOM 186 CA CYS A 14 1.839 -6.042 6.554 1.00 0.00 C ATOM 187 C CYS A 14 2.332 -5.887 7.990 1.00 0.00 C ATOM 188 O CYS A 14 1.543 -5.902 8.936 1.00 0.00 O ATOM 189 CB CYS A 14 1.269 -4.713 6.055 1.00 0.00 C ATOM 190 SG CYS A 14 1.982 -3.244 6.863 1.00 0.00 S ATOM 0 H CYS A 14 -0.124 -6.732 6.345 1.00 0.00 H new ATOM 0 HA CYS A 14 2.688 -6.333 5.936 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.436 -4.640 4.980 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.190 -4.712 6.211 1.00 0.00 H new ATOM 195 N ILE A 15 3.639 -5.727 8.143 1.00 0.00 N ATOM 196 CA ILE A 15 4.239 -5.556 9.458 1.00 0.00 C ATOM 197 C ILE A 15 4.496 -4.076 9.741 1.00 0.00 C ATOM 198 O ILE A 15 4.303 -3.602 10.860 1.00 0.00 O ATOM 199 CB ILE A 15 5.564 -6.342 9.575 1.00 0.00 C ATOM 200 CG1 ILE A 15 5.335 -7.818 9.233 1.00 0.00 C ATOM 201 CG2 ILE A 15 6.147 -6.203 10.977 1.00 0.00 C ATOM 202 CD1 ILE A 15 6.601 -8.646 9.218 1.00 0.00 C ATOM 0 H ILE A 15 4.305 -5.712 7.371 1.00 0.00 H new ATOM 0 HA ILE A 15 3.537 -5.948 10.194 1.00 0.00 H new ATOM 0 HB ILE A 15 6.279 -5.926 8.865 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.641 -8.245 9.957 1.00 0.00 H new ATOM 0 HG13 ILE A 15 4.857 -7.885 8.256 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.080 -6.763 11.040 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.340 -5.151 11.188 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.438 -6.595 11.706 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.357 -9.679 8.968 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.289 -8.245 8.474 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.070 -8.612 10.201 1.00 0.00 H new ATOM 214 N ASN A 16 4.922 -3.348 8.717 1.00 0.00 N ATOM 215 CA ASN A 16 5.201 -1.923 8.855 1.00 0.00 C ATOM 216 C ASN A 16 4.821 -1.180 7.576 1.00 0.00 C ATOM 217 O ASN A 16 4.728 -1.784 6.507 1.00 0.00 O ATOM 218 CB ASN A 16 6.681 -1.704 9.199 1.00 0.00 C ATOM 219 CG ASN A 16 7.028 -0.240 9.399 1.00 0.00 C ATOM 220 OD1 ASN A 16 6.285 0.506 10.031 1.00 0.00 O ATOM 221 ND2 ASN A 16 8.168 0.177 8.873 1.00 0.00 N ATOM 0 H ASN A 16 5.082 -3.720 7.781 1.00 0.00 H new ATOM 0 HA ASN A 16 4.598 -1.523 9.670 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.924 -2.257 10.106 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.299 -2.113 8.400 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.457 1.149 8.986 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.758 -0.473 8.354 1.00 0.00 H new ATOM 228 N LYS A 17 4.575 0.120 7.698 1.00 0.00 N ATOM 229 CA LYS A 17 4.172 0.951 6.565 1.00 0.00 C ATOM 230 C LYS A 17 5.261 1.037 5.490 1.00 0.00 C ATOM 231 O LYS A 17 4.948 1.141 4.307 1.00 0.00 O ATOM 232 CB LYS A 17 3.804 2.361 7.047 1.00 0.00 C ATOM 233 CG LYS A 17 3.108 3.217 5.994 1.00 0.00 C ATOM 234 CD LYS A 17 2.796 4.611 6.526 1.00 0.00 C ATOM 235 CE LYS A 17 1.881 5.393 5.587 1.00 0.00 C ATOM 236 NZ LYS A 17 2.479 5.581 4.238 1.00 0.00 N ATOM 0 H LYS A 17 4.648 0.627 8.580 1.00 0.00 H new ATOM 0 HA LYS A 17 3.301 0.477 6.113 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.155 2.278 7.919 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.711 2.870 7.372 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.742 3.297 5.111 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.184 2.731 5.680 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.324 4.528 7.505 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.726 5.161 6.666 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.931 4.868 5.490 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.664 6.368 6.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.885 6.229 3.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.433 5.983 4.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.537 4.663 3.753 1.00 0.00 H new ATOM 250 N LYS A 18 6.532 1.014 5.904 1.00 0.00 N ATOM 251 CA LYS A 18 7.655 1.114 4.958 1.00 0.00 C ATOM 252 C LYS A 18 7.537 0.099 3.805 1.00 0.00 C ATOM 253 O LYS A 18 7.514 0.504 2.643 1.00 0.00 O ATOM 254 CB LYS A 18 9.002 0.963 5.679 1.00 0.00 C ATOM 255 CG LYS A 18 10.202 1.161 4.764 1.00 0.00 C ATOM 256 CD LYS A 18 11.516 1.024 5.518 1.00 0.00 C ATOM 257 CE LYS A 18 12.707 1.236 4.595 1.00 0.00 C ATOM 258 NZ LYS A 18 14.003 1.108 5.318 1.00 0.00 N ATOM 0 H LYS A 18 6.811 0.928 6.881 1.00 0.00 H new ATOM 0 HA LYS A 18 7.609 2.110 4.518 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.053 1.685 6.494 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.056 -0.029 6.128 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.168 0.429 3.957 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.149 2.147 4.303 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.549 1.750 6.331 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.576 0.035 5.972 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.671 0.509 3.784 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.642 2.224 4.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.788 1.260 4.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 14.049 1.819 6.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 14.078 0.156 5.731 1.00 0.00 H new ATOM 272 N PRO A 19 7.455 -1.227 4.090 1.00 0.00 N ATOM 273 CA PRO A 19 7.325 -2.253 3.039 1.00 0.00 C ATOM 274 C PRO A 19 6.172 -1.951 2.085 1.00 0.00 C ATOM 275 O PRO A 19 6.285 -2.125 0.867 1.00 0.00 O ATOM 276 CB PRO A 19 7.024 -3.528 3.829 1.00 0.00 C ATOM 277 CG PRO A 19 7.660 -3.301 5.151 1.00 0.00 C ATOM 278 CD PRO A 19 7.483 -1.837 5.435 1.00 0.00 C ATOM 0 HA PRO A 19 8.217 -2.315 2.415 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.951 -3.691 3.927 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.436 -4.408 3.335 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.189 -3.910 5.923 1.00 0.00 H new ATOM 0 HG3 PRO A 19 8.716 -3.572 5.130 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.561 -1.643 5.983 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.301 -1.443 6.038 1.00 0.00 H new ATOM 286 N CYS A 20 5.069 -1.488 2.657 1.00 0.00 N ATOM 287 CA CYS A 20 3.885 -1.143 1.888 1.00 0.00 C ATOM 288 C CYS A 20 4.191 0.004 0.927 1.00 0.00 C ATOM 289 O CYS A 20 3.902 -0.080 -0.267 1.00 0.00 O ATOM 290 CB CYS A 20 2.746 -0.760 2.837 1.00 0.00 C ATOM 291 SG CYS A 20 1.169 -0.382 2.011 1.00 0.00 S ATOM 0 H CYS A 20 4.971 -1.342 3.662 1.00 0.00 H new ATOM 0 HA CYS A 20 3.578 -2.008 1.300 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.586 -1.577 3.541 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.053 0.108 3.421 1.00 0.00 H new ATOM 296 N VAL A 21 4.801 1.064 1.452 1.00 0.00 N ATOM 297 CA VAL A 21 5.165 2.223 0.642 1.00 0.00 C ATOM 298 C VAL A 21 6.082 1.814 -0.506 1.00 0.00 C ATOM 299 O VAL A 21 5.955 2.322 -1.619 1.00 0.00 O ATOM 300 CB VAL A 21 5.857 3.317 1.487 1.00 0.00 C ATOM 301 CG1 VAL A 21 6.255 4.505 0.622 1.00 0.00 C ATOM 302 CG2 VAL A 21 4.953 3.769 2.622 1.00 0.00 C ATOM 0 H VAL A 21 5.054 1.144 2.437 1.00 0.00 H new ATOM 0 HA VAL A 21 4.239 2.633 0.238 1.00 0.00 H new ATOM 0 HB VAL A 21 6.763 2.888 1.914 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.740 5.260 1.241 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.945 4.175 -0.154 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.365 4.932 0.159 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.458 4.539 3.205 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.028 4.173 2.211 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.724 2.919 3.265 1.00 0.00 H new ATOM 312 N ALA A 22 6.991 0.887 -0.234 1.00 0.00 N ATOM 313 CA ALA A 22 7.915 0.401 -1.251 1.00 0.00 C ATOM 314 C ALA A 22 7.151 -0.282 -2.383 1.00 0.00 C ATOM 315 O ALA A 22 7.401 -0.020 -3.564 1.00 0.00 O ATOM 316 CB ALA A 22 8.929 -0.553 -0.637 1.00 0.00 C ATOM 0 H ALA A 22 7.109 0.456 0.683 1.00 0.00 H new ATOM 0 HA ALA A 22 8.453 1.253 -1.665 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.611 -0.906 -1.410 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.495 -0.034 0.136 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.408 -1.403 -0.197 1.00 0.00 H new ATOM 322 N CYS A 23 6.206 -1.143 -2.012 1.00 0.00 N ATOM 323 CA CYS A 23 5.384 -1.856 -2.985 1.00 0.00 C ATOM 324 C CYS A 23 4.572 -0.859 -3.803 1.00 0.00 C ATOM 325 O CYS A 23 4.469 -0.959 -5.025 1.00 0.00 O ATOM 326 CB CYS A 23 4.439 -2.828 -2.266 1.00 0.00 C ATOM 327 SG CYS A 23 3.846 -4.222 -3.291 1.00 0.00 S ATOM 0 H CYS A 23 5.990 -1.364 -1.040 1.00 0.00 H new ATOM 0 HA CYS A 23 6.035 -2.422 -3.651 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.951 -3.230 -1.392 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.576 -2.271 -1.902 1.00 0.00 H new ATOM 332 N CYS A 24 3.999 0.102 -3.107 1.00 0.00 N ATOM 333 CA CYS A 24 3.185 1.128 -3.730 1.00 0.00 C ATOM 334 C CYS A 24 4.005 2.032 -4.641 1.00 0.00 C ATOM 335 O CYS A 24 3.565 2.381 -5.732 1.00 0.00 O ATOM 336 CB CYS A 24 2.496 1.943 -2.645 1.00 0.00 C ATOM 337 SG CYS A 24 1.361 0.944 -1.639 1.00 0.00 S ATOM 0 H CYS A 24 4.084 0.194 -2.095 1.00 0.00 H new ATOM 0 HA CYS A 24 2.439 0.642 -4.358 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.250 2.392 -1.998 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.943 2.762 -3.106 1.00 0.00 H new ATOM 342 N LYS A 25 5.191 2.416 -4.192 1.00 0.00 N ATOM 343 CA LYS A 25 6.048 3.290 -4.976 1.00 0.00 C ATOM 344 C LYS A 25 6.444 2.630 -6.293 1.00 0.00 C ATOM 345 O LYS A 25 6.364 3.257 -7.349 1.00 0.00 O ATOM 346 CB LYS A 25 7.286 3.693 -4.169 1.00 0.00 C ATOM 347 CG LYS A 25 8.036 4.887 -4.747 1.00 0.00 C ATOM 348 CD LYS A 25 7.102 6.056 -5.053 1.00 0.00 C ATOM 349 CE LYS A 25 6.295 6.489 -3.833 1.00 0.00 C ATOM 350 NZ LYS A 25 7.155 7.041 -2.752 1.00 0.00 N ATOM 0 H LYS A 25 5.580 2.137 -3.291 1.00 0.00 H new ATOM 0 HA LYS A 25 5.487 4.194 -5.214 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.983 3.926 -3.148 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.965 2.842 -4.113 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.802 5.210 -4.042 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.550 4.585 -5.660 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.688 6.900 -5.416 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.420 5.773 -5.855 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.564 7.241 -4.132 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.736 5.636 -3.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.562 7.321 -1.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.836 6.317 -2.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.670 7.872 -3.108 1.00 0.00 H new ATOM 364 N LYS A 26 6.846 1.362 -6.238 1.00 0.00 N ATOM 365 CA LYS A 26 7.223 0.642 -7.453 1.00 0.00 C ATOM 366 C LYS A 26 6.001 0.444 -8.351 1.00 0.00 C ATOM 367 O LYS A 26 6.121 0.370 -9.572 1.00 0.00 O ATOM 368 CB LYS A 26 7.868 -0.713 -7.130 1.00 0.00 C ATOM 369 CG LYS A 26 6.945 -1.666 -6.399 1.00 0.00 C ATOM 370 CD LYS A 26 7.480 -3.086 -6.373 1.00 0.00 C ATOM 371 CE LYS A 26 6.511 -4.008 -5.655 1.00 0.00 C ATOM 372 NZ LYS A 26 6.877 -5.441 -5.799 1.00 0.00 N ATOM 0 H LYS A 26 6.919 0.818 -5.378 1.00 0.00 H new ATOM 0 HA LYS A 26 7.962 1.245 -7.980 1.00 0.00 H new ATOM 0 HB2 LYS A 26 8.197 -1.180 -8.058 1.00 0.00 H new ATOM 0 HB3 LYS A 26 8.759 -0.547 -6.524 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.802 -1.316 -5.377 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.966 -1.658 -6.878 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.640 -3.439 -7.392 1.00 0.00 H new ATOM 0 HD3 LYS A 26 8.448 -3.107 -5.873 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.483 -3.748 -4.597 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.506 -3.852 -6.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.014 -6.021 -5.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.392 -5.580 -6.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.481 -5.727 -5.002 1.00 0.00 H new ATOM 386 N ALA A 27 4.821 0.362 -7.732 1.00 0.00 N ATOM 387 CA ALA A 27 3.574 0.177 -8.470 1.00 0.00 C ATOM 388 C ALA A 27 3.064 1.499 -9.051 1.00 0.00 C ATOM 389 O ALA A 27 1.963 1.556 -9.604 1.00 0.00 O ATOM 390 CB ALA A 27 2.519 -0.455 -7.574 1.00 0.00 C ATOM 0 H ALA A 27 4.705 0.421 -6.720 1.00 0.00 H new ATOM 0 HA ALA A 27 3.776 -0.494 -9.305 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.595 -0.587 -8.137 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.872 -1.425 -7.224 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.333 0.194 -6.718 1.00 0.00 H new ATOM 396 N LYS A 28 3.884 2.547 -8.935 1.00 0.00 N ATOM 397 CA LYS A 28 3.561 3.878 -9.456 1.00 0.00 C ATOM 398 C LYS A 28 2.479 4.578 -8.612 1.00 0.00 C ATOM 399 O LYS A 28 1.646 5.333 -9.130 1.00 0.00 O ATOM 400 CB LYS A 28 3.148 3.777 -10.935 1.00 0.00 C ATOM 401 CG LYS A 28 3.083 5.103 -11.677 1.00 0.00 C ATOM 402 CD LYS A 28 2.839 4.887 -13.164 1.00 0.00 C ATOM 403 CE LYS A 28 1.578 4.072 -13.412 1.00 0.00 C ATOM 404 NZ LYS A 28 1.414 3.722 -14.850 1.00 0.00 N ATOM 0 H LYS A 28 4.793 2.496 -8.476 1.00 0.00 H new ATOM 0 HA LYS A 28 4.455 4.497 -9.387 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.853 3.124 -11.450 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.171 3.298 -10.992 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.286 5.718 -11.260 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.015 5.650 -11.534 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.753 5.852 -13.663 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.696 4.376 -13.603 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.614 3.159 -12.818 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.709 4.637 -13.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.543 3.167 -14.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.354 4.593 -15.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.230 3.161 -15.166 1.00 0.00 H new ATOM 418 N PHE A 29 2.524 4.357 -7.304 1.00 0.00 N ATOM 419 CA PHE A 29 1.590 4.994 -6.381 1.00 0.00 C ATOM 420 C PHE A 29 2.355 5.959 -5.482 1.00 0.00 C ATOM 421 O PHE A 29 3.525 5.732 -5.168 1.00 0.00 O ATOM 422 CB PHE A 29 0.822 3.972 -5.535 1.00 0.00 C ATOM 423 CG PHE A 29 -0.224 3.200 -6.298 1.00 0.00 C ATOM 424 CD1 PHE A 29 0.140 2.201 -7.184 1.00 0.00 C ATOM 425 CD2 PHE A 29 -1.575 3.461 -6.114 1.00 0.00 C ATOM 426 CE1 PHE A 29 -0.817 1.482 -7.876 1.00 0.00 C ATOM 427 CE2 PHE A 29 -2.536 2.743 -6.801 1.00 0.00 C ATOM 428 CZ PHE A 29 -2.156 1.753 -7.684 1.00 0.00 C ATOM 0 H PHE A 29 3.200 3.739 -6.856 1.00 0.00 H new ATOM 0 HA PHE A 29 0.850 5.537 -6.969 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.533 3.268 -5.102 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.342 4.491 -4.706 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.186 1.980 -7.337 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.879 4.235 -5.425 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.516 0.708 -8.567 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.583 2.957 -6.647 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.905 1.192 -8.223 1.00 0.00 H new ATOM 438 N SER A 30 1.709 7.048 -5.107 1.00 0.00 N ATOM 439 CA SER A 30 2.331 8.074 -4.282 1.00 0.00 C ATOM 440 C SER A 30 2.534 7.623 -2.832 1.00 0.00 C ATOM 441 O SER A 30 3.586 7.876 -2.236 1.00 0.00 O ATOM 442 CB SER A 30 1.458 9.326 -4.313 1.00 0.00 C ATOM 443 OG SER A 30 0.835 9.470 -5.580 1.00 0.00 O ATOM 0 H SER A 30 0.742 7.248 -5.363 1.00 0.00 H new ATOM 0 HA SER A 30 3.320 8.278 -4.692 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.699 9.266 -3.533 1.00 0.00 H new ATOM 0 HB3 SER A 30 2.066 10.205 -4.099 1.00 0.00 H new ATOM 0 HG SER A 30 0.278 10.277 -5.581 1.00 0.00 H new ATOM 449 N ASP A 31 1.522 6.983 -2.269 1.00 0.00 N ATOM 450 CA ASP A 31 1.571 6.531 -0.880 1.00 0.00 C ATOM 451 C ASP A 31 1.107 5.088 -0.744 1.00 0.00 C ATOM 452 O ASP A 31 0.456 4.542 -1.630 1.00 0.00 O ATOM 453 CB ASP A 31 0.692 7.447 -0.004 1.00 0.00 C ATOM 454 CG ASP A 31 0.481 6.912 1.407 1.00 0.00 C ATOM 455 OD1 ASP A 31 1.476 6.786 2.161 1.00 0.00 O ATOM 456 OD2 ASP A 31 -0.675 6.575 1.750 1.00 0.00 O ATOM 0 H ASP A 31 0.651 6.762 -2.752 1.00 0.00 H new ATOM 0 HA ASP A 31 2.607 6.582 -0.546 1.00 0.00 H new ATOM 0 HB2 ASP A 31 1.153 8.433 0.054 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.278 7.576 -0.485 1.00 0.00 H new ATOM 461 N GLY A 32 1.429 4.498 0.391 1.00 0.00 N ATOM 462 CA GLY A 32 1.029 3.147 0.689 1.00 0.00 C ATOM 463 C GLY A 32 0.738 3.009 2.163 1.00 0.00 C ATOM 464 O GLY A 32 1.556 3.389 3.004 1.00 0.00 O ATOM 0 H GLY A 32 1.974 4.945 1.128 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.144 2.884 0.109 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.818 2.453 0.399 1.00 0.00 H new ATOM 468 N HIS A 33 -0.433 2.495 2.484 1.00 0.00 N ATOM 469 CA HIS A 33 -0.844 2.337 3.869 1.00 0.00 C ATOM 470 C HIS A 33 -1.473 0.974 4.097 1.00 0.00 C ATOM 471 O HIS A 33 -2.335 0.537 3.339 1.00 0.00 O ATOM 472 CB HIS A 33 -1.834 3.442 4.265 1.00 0.00 C ATOM 473 CG HIS A 33 -3.011 3.570 3.339 1.00 0.00 C ATOM 474 ND1 HIS A 33 -2.926 4.124 2.077 1.00 0.00 N ATOM 475 CD2 HIS A 33 -4.296 3.164 3.480 1.00 0.00 C ATOM 476 CE1 HIS A 33 -4.102 4.048 1.486 1.00 0.00 C ATOM 477 NE2 HIS A 33 -4.951 3.474 2.316 1.00 0.00 N ATOM 0 H HIS A 33 -1.121 2.177 1.802 1.00 0.00 H new ATOM 0 HA HIS A 33 0.046 2.417 4.494 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -2.198 3.245 5.273 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -1.305 4.395 4.297 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.725 2.685 4.348 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -4.331 4.397 0.490 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -5.936 3.290 2.123 1.00 0.00 H new ATOM 485 N CYS A 34 -1.036 0.311 5.146 1.00 0.00 N ATOM 486 CA CYS A 34 -1.548 -1.004 5.484 1.00 0.00 C ATOM 487 C CYS A 34 -2.952 -0.905 6.072 1.00 0.00 C ATOM 488 O CYS A 34 -3.200 -0.115 6.985 1.00 0.00 O ATOM 489 CB CYS A 34 -0.596 -1.687 6.459 1.00 0.00 C ATOM 490 SG CYS A 34 1.133 -1.688 5.883 1.00 0.00 S ATOM 0 H CYS A 34 -0.322 0.662 5.785 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.613 -1.603 4.576 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.651 -1.184 7.425 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.922 -2.715 6.616 1.00 0.00 H new ATOM 495 N SER A 35 -3.861 -1.700 5.528 1.00 0.00 N ATOM 496 CA SER A 35 -5.248 -1.720 5.962 1.00 0.00 C ATOM 497 C SER A 35 -5.377 -2.248 7.388 1.00 0.00 C ATOM 498 O SER A 35 -4.442 -2.831 7.944 1.00 0.00 O ATOM 499 CB SER A 35 -6.079 -2.584 5.004 1.00 0.00 C ATOM 500 OG SER A 35 -7.462 -2.536 5.319 1.00 0.00 O ATOM 0 H SER A 35 -3.656 -2.351 4.770 1.00 0.00 H new ATOM 0 HA SER A 35 -5.623 -0.697 5.949 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.927 -2.242 3.980 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.731 -3.616 5.050 1.00 0.00 H new ATOM 0 HG SER A 35 -7.961 -3.096 4.688 1.00 0.00 H new ATOM 506 N LYS A 36 -6.547 -2.040 7.965 1.00 0.00 N ATOM 507 CA LYS A 36 -6.838 -2.485 9.317 1.00 0.00 C ATOM 508 C LYS A 36 -7.393 -3.908 9.306 1.00 0.00 C ATOM 509 O LYS A 36 -7.300 -4.625 10.297 1.00 0.00 O ATOM 510 CB LYS A 36 -7.843 -1.530 9.973 1.00 0.00 C ATOM 511 CG LYS A 36 -8.415 -2.049 11.283 1.00 0.00 C ATOM 512 CD LYS A 36 -9.370 -1.052 11.924 1.00 0.00 C ATOM 513 CE LYS A 36 -10.612 -0.832 11.074 1.00 0.00 C ATOM 514 NZ LYS A 36 -11.559 0.124 11.712 1.00 0.00 N ATOM 0 H LYS A 36 -7.322 -1.558 7.510 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.913 -2.482 9.894 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.355 -0.572 10.154 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.662 -1.345 9.278 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -8.939 -2.988 11.103 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.600 -2.266 11.974 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.664 -1.412 12.910 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.858 -0.101 12.072 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.319 -0.454 10.094 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -11.114 -1.786 10.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -12.392 0.247 11.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.858 -0.248 12.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.089 1.042 11.845 1.00 0.00 H new ATOM 528 N ILE A 37 -7.986 -4.294 8.182 1.00 0.00 N ATOM 529 CA ILE A 37 -8.581 -5.621 8.041 1.00 0.00 C ATOM 530 C ILE A 37 -7.510 -6.715 7.991 1.00 0.00 C ATOM 531 O ILE A 37 -6.927 -7.075 9.008 1.00 0.00 O ATOM 532 CB ILE A 37 -9.452 -5.710 6.771 1.00 0.00 C ATOM 533 CG1 ILE A 37 -10.280 -4.438 6.582 1.00 0.00 C ATOM 534 CG2 ILE A 37 -10.370 -6.927 6.840 1.00 0.00 C ATOM 535 CD1 ILE A 37 -10.955 -4.360 5.229 1.00 0.00 C ATOM 0 H ILE A 37 -8.068 -3.706 7.352 1.00 0.00 H new ATOM 0 HA ILE A 37 -9.207 -5.779 8.919 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.787 -5.816 5.914 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -11.039 -4.387 7.363 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -9.634 -3.570 6.709 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -10.978 -6.976 5.937 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.768 -7.832 6.922 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -11.020 -6.843 7.711 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -11.526 -3.434 5.160 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -10.199 -4.380 4.444 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -11.626 -5.210 5.108 1.00 0.00 H new ATOM 547 N LEU A 38 -7.256 -7.249 6.797 1.00 0.00 N ATOM 548 CA LEU A 38 -6.261 -8.305 6.626 1.00 0.00 C ATOM 549 C LEU A 38 -4.851 -7.722 6.606 1.00 0.00 C ATOM 550 O LEU A 38 -3.885 -8.390 6.239 1.00 0.00 O ATOM 551 CB LEU A 38 -6.520 -9.070 5.333 1.00 0.00 C ATOM 552 CG LEU A 38 -5.744 -10.377 5.209 1.00 0.00 C ATOM 553 CD1 LEU A 38 -6.169 -11.358 6.292 1.00 0.00 C ATOM 554 CD2 LEU A 38 -5.926 -10.986 3.830 1.00 0.00 C ATOM 0 H LEU A 38 -7.725 -6.968 5.936 1.00 0.00 H new ATOM 0 HA LEU A 38 -6.344 -8.989 7.470 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -7.586 -9.286 5.260 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -6.266 -8.429 4.489 1.00 0.00 H new ATOM 0 HG LEU A 38 -4.685 -10.157 5.343 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -5.604 -12.284 6.186 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -5.974 -10.924 7.273 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -7.234 -11.570 6.194 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.363 -11.917 3.766 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.983 -11.189 3.658 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -5.563 -10.290 3.074 1.00 0.00 H new ATOM 566 N ARG A 39 -4.759 -6.468 7.013 1.00 0.00 N ATOM 567 CA ARG A 39 -3.500 -5.743 7.071 1.00 0.00 C ATOM 568 C ARG A 39 -2.852 -5.673 5.686 1.00 0.00 C ATOM 569 O ARG A 39 -1.629 -5.600 5.554 1.00 0.00 O ATOM 570 CB ARG A 39 -2.568 -6.405 8.090 1.00 0.00 C ATOM 571 CG ARG A 39 -1.458 -5.502 8.589 1.00 0.00 C ATOM 572 CD ARG A 39 -2.010 -4.228 9.199 1.00 0.00 C ATOM 573 NE ARG A 39 -0.949 -3.390 9.759 1.00 0.00 N ATOM 574 CZ ARG A 39 -1.136 -2.143 10.187 1.00 0.00 C ATOM 575 NH1 ARG A 39 -2.325 -1.563 10.045 1.00 0.00 N ATOM 576 NH2 ARG A 39 -0.128 -1.469 10.736 1.00 0.00 N ATOM 0 H ARG A 39 -5.563 -5.918 7.316 1.00 0.00 H new ATOM 0 HA ARG A 39 -3.692 -4.720 7.394 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.159 -6.742 8.942 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.125 -7.293 7.638 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.861 -6.033 9.331 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.792 -5.252 7.763 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.554 -3.667 8.439 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.726 -4.480 9.982 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.011 -3.784 9.825 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.093 -2.074 9.609 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -2.469 -0.608 10.373 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.788 -1.908 10.829 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.272 -0.514 11.064 1.00 0.00 H new ATOM 590 N ARG A 40 -3.692 -5.688 4.658 1.00 0.00 N ATOM 591 CA ARG A 40 -3.230 -5.618 3.278 1.00 0.00 C ATOM 592 C ARG A 40 -2.711 -4.222 2.949 1.00 0.00 C ATOM 593 O ARG A 40 -3.196 -3.229 3.486 1.00 0.00 O ATOM 594 CB ARG A 40 -4.354 -6.014 2.328 1.00 0.00 C ATOM 595 CG ARG A 40 -4.569 -7.513 2.256 1.00 0.00 C ATOM 596 CD ARG A 40 -5.849 -7.873 1.521 1.00 0.00 C ATOM 597 NE ARG A 40 -5.803 -9.245 1.021 1.00 0.00 N ATOM 598 CZ ARG A 40 -5.130 -9.605 -0.075 1.00 0.00 C ATOM 599 NH1 ARG A 40 -4.739 -8.681 -0.947 1.00 0.00 N ATOM 600 NH2 ARG A 40 -4.925 -10.892 -0.341 1.00 0.00 N ATOM 0 H ARG A 40 -4.705 -5.749 4.756 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.405 -6.319 3.153 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.279 -5.535 2.649 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -4.129 -5.637 1.331 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.720 -7.977 1.753 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.604 -7.923 3.266 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.701 -7.755 2.190 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.000 -7.185 0.689 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.311 -9.965 1.535 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -4.953 -7.698 -0.779 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -4.225 -8.955 -1.784 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -5.282 -11.607 0.293 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -4.411 -11.164 -1.179 1.00 0.00 H new ATOM 614 N CYS A 41 -1.709 -4.157 2.090 1.00 0.00 N ATOM 615 CA CYS A 41 -1.101 -2.888 1.704 1.00 0.00 C ATOM 616 C CYS A 41 -1.943 -2.135 0.674 1.00 0.00 C ATOM 617 O CYS A 41 -1.987 -2.515 -0.492 1.00 0.00 O ATOM 618 CB CYS A 41 0.297 -3.149 1.141 1.00 0.00 C ATOM 619 SG CYS A 41 1.121 -1.680 0.456 1.00 0.00 S ATOM 0 H CYS A 41 -1.294 -4.973 1.641 1.00 0.00 H new ATOM 0 HA CYS A 41 -1.040 -2.261 2.594 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.922 -3.565 1.932 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.225 -3.907 0.361 1.00 0.00 H new ATOM 624 N LEU A 42 -2.578 -1.047 1.107 1.00 0.00 N ATOM 625 CA LEU A 42 -3.385 -0.217 0.217 1.00 0.00 C ATOM 626 C LEU A 42 -2.540 0.921 -0.333 1.00 0.00 C ATOM 627 O LEU A 42 -1.980 1.711 0.426 1.00 0.00 O ATOM 628 CB LEU A 42 -4.605 0.356 0.948 1.00 0.00 C ATOM 629 CG LEU A 42 -5.874 -0.498 0.888 1.00 0.00 C ATOM 630 CD1 LEU A 42 -5.664 -1.838 1.574 1.00 0.00 C ATOM 631 CD2 LEU A 42 -7.042 0.246 1.517 1.00 0.00 C ATOM 0 H LEU A 42 -2.548 -0.720 2.073 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.739 -0.843 -0.602 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.340 0.508 1.994 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -4.829 1.337 0.530 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.105 -0.690 -0.160 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.581 -2.424 1.516 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -4.857 -2.378 1.079 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -5.403 -1.675 2.620 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.937 -0.374 1.467 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -6.813 0.469 2.559 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -7.214 1.177 0.976 1.00 0.00 H new ATOM 643 N CYS A 43 -2.444 0.997 -1.644 1.00 0.00 N ATOM 644 CA CYS A 43 -1.655 2.026 -2.293 1.00 0.00 C ATOM 645 C CYS A 43 -2.516 3.198 -2.735 1.00 0.00 C ATOM 646 O CYS A 43 -3.526 3.012 -3.405 1.00 0.00 O ATOM 647 CB CYS A 43 -0.935 1.420 -3.489 1.00 0.00 C ATOM 648 SG CYS A 43 0.186 0.068 -3.035 1.00 0.00 S ATOM 0 H CYS A 43 -2.906 0.353 -2.286 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.929 2.410 -1.576 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.673 1.049 -4.200 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.367 2.200 -3.997 1.00 0.00 H new ATOM 653 N THR A 44 -2.100 4.399 -2.369 1.00 0.00 N ATOM 654 CA THR A 44 -2.809 5.614 -2.731 1.00 0.00 C ATOM 655 C THR A 44 -2.001 6.424 -3.737 1.00 0.00 C ATOM 656 O THR A 44 -0.772 6.437 -3.691 1.00 0.00 O ATOM 657 CB THR A 44 -3.074 6.494 -1.501 1.00 0.00 C ATOM 658 OG1 THR A 44 -2.492 5.893 -0.331 1.00 0.00 O ATOM 659 CG2 THR A 44 -4.564 6.697 -1.285 1.00 0.00 C ATOM 0 H THR A 44 -1.261 4.559 -1.812 1.00 0.00 H new ATOM 0 HA THR A 44 -3.760 5.312 -3.170 1.00 0.00 H new ATOM 0 HB THR A 44 -2.616 7.467 -1.676 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.019 6.577 0.187 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.722 7.324 -0.407 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.996 7.182 -2.160 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.044 5.731 -1.132 1.00 0.00 H new ATOM 667 N LYS A 45 -2.690 7.100 -4.636 1.00 0.00 N ATOM 668 CA LYS A 45 -2.033 7.918 -5.645 1.00 0.00 C ATOM 669 C LYS A 45 -3.005 8.920 -6.244 1.00 0.00 C ATOM 670 O LYS A 45 -4.218 8.823 -6.051 1.00 0.00 O ATOM 671 CB LYS A 45 -1.447 7.054 -6.770 1.00 0.00 C ATOM 672 CG LYS A 45 -2.499 6.409 -7.663 1.00 0.00 C ATOM 673 CD LYS A 45 -1.887 5.748 -8.896 1.00 0.00 C ATOM 674 CE LYS A 45 -1.482 6.763 -9.962 1.00 0.00 C ATOM 675 NZ LYS A 45 -0.203 7.453 -9.645 1.00 0.00 N ATOM 0 H LYS A 45 -3.709 7.101 -4.691 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.222 8.450 -5.148 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.791 7.671 -7.385 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.829 6.272 -6.330 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -3.051 5.664 -7.090 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.218 7.165 -7.978 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -1.012 5.170 -8.598 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -2.604 5.045 -9.321 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -1.388 6.256 -10.922 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.273 7.505 -10.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 0.256 7.756 -10.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -0.395 8.285 -9.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.426 6.801 -9.134 1.00 0.00 H new ATOM 689 N GLU A 46 -2.460 9.847 -7.004 1.00 0.00 N ATOM 690 CA GLU A 46 -3.245 10.850 -7.693 1.00 0.00 C ATOM 691 C GLU A 46 -3.860 10.273 -8.965 1.00 0.00 C ATOM 692 O GLU A 46 -3.323 9.336 -9.560 1.00 0.00 O ATOM 693 CB GLU A 46 -2.414 12.108 -8.018 1.00 0.00 C ATOM 694 CG GLU A 46 -0.900 11.913 -8.212 1.00 0.00 C ATOM 695 CD GLU A 46 -0.491 10.661 -8.976 1.00 0.00 C ATOM 696 OE1 GLU A 46 -0.390 10.708 -10.214 1.00 0.00 O ATOM 697 OE2 GLU A 46 -0.262 9.619 -8.321 1.00 0.00 O ATOM 0 H GLU A 46 -1.455 9.926 -7.162 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.048 11.152 -7.020 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -2.817 12.555 -8.927 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -2.563 12.829 -7.214 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -0.504 12.783 -8.736 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -0.426 11.889 -7.231 1.00 0.00 H new ATOM 704 N CYS A 47 -4.990 10.834 -9.367 1.00 0.00 N ATOM 705 CA CYS A 47 -5.691 10.394 -10.563 1.00 0.00 C ATOM 706 C CYS A 47 -6.771 11.406 -10.905 1.00 0.00 C ATOM 707 O CYS A 47 -6.704 12.529 -10.355 1.00 0.00 O ATOM 708 CB CYS A 47 -6.301 9.000 -10.368 1.00 0.00 C ATOM 709 SG CYS A 47 -7.442 8.862 -8.952 1.00 0.00 S ATOM 710 OXT CYS A 47 -7.676 11.087 -11.692 1.00 0.00 O ATOM 0 H CYS A 47 -5.445 11.604 -8.876 1.00 0.00 H new ATOM 0 HA CYS A 47 -4.979 10.326 -11.386 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.835 8.721 -11.276 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.494 8.279 -10.239 1.00 0.00 H new