USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 359 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= -1.98! K(o=-2!,f=-0.81) USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 9 THR OG1 : rot 53:sc= 1.79 USER MOD Set 2.2: A 26 LYS NZ :NH3+ 173:sc= 1.12 (180deg=-0.246) USER MOD Single : A 1 ALA N :NH3+ 176:sc= 0 (180deg=-0.0121) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -175:sc= 1.03 (180deg=0.73) USER MOD Single : A 12 SER OG : rot 180:sc= 0.103 USER MOD Single : A 16 ASN : amide:sc= 0.0411 K(o=0.041,f=-7.7!) USER MOD Single : A 17 LYS NZ :NH3+ 176:sc= 0.438! (180deg=0.224!) USER MOD Single : A 18 LYS NZ :NH3+ 156:sc= -0.148 (180deg=-0.593) USER MOD Single : A 25 LYS NZ :NH3+ 176:sc= 1.83 (180deg=1.77) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -140:sc= -1.03! USER MOD Single : A 35 SER OG : rot -96:sc= 1.18 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 136:sc= 1.16 (180deg=-2.27!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.522 12.542 -6.867 1.00 0.00 N ATOM 2 CA ALA A 1 -10.580 11.641 -7.563 1.00 0.00 C ATOM 3 C ALA A 1 -9.714 10.886 -6.555 1.00 0.00 C ATOM 4 O ALA A 1 -8.498 10.799 -6.705 1.00 0.00 O ATOM 5 CB ALA A 1 -9.709 12.438 -8.527 1.00 0.00 C ATOM 0 H1 ALA A 1 -12.055 13.096 -7.568 1.00 0.00 H new ATOM 0 H2 ALA A 1 -12.184 11.978 -6.296 1.00 0.00 H new ATOM 0 H3 ALA A 1 -10.992 13.187 -6.247 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.153 10.910 -8.133 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.018 11.765 -9.035 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -10.341 12.933 -9.264 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.144 13.187 -7.972 1.00 0.00 H new ATOM 13 N THR A 2 -10.350 10.344 -5.525 1.00 0.00 N ATOM 14 CA THR A 2 -9.639 9.596 -4.502 1.00 0.00 C ATOM 15 C THR A 2 -9.827 8.106 -4.742 1.00 0.00 C ATOM 16 O THR A 2 -10.934 7.587 -4.606 1.00 0.00 O ATOM 17 CB THR A 2 -10.156 9.966 -3.102 1.00 0.00 C ATOM 18 OG1 THR A 2 -10.311 11.392 -3.012 1.00 0.00 O ATOM 19 CG2 THR A 2 -9.195 9.482 -2.025 1.00 0.00 C ATOM 0 H THR A 2 -11.357 10.409 -5.378 1.00 0.00 H new ATOM 0 HA THR A 2 -8.580 9.846 -4.556 1.00 0.00 H new ATOM 0 HB THR A 2 -11.119 9.480 -2.945 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.642 11.629 -2.121 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.582 9.755 -1.043 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.095 8.398 -2.087 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.220 9.946 -2.173 1.00 0.00 H new ATOM 27 N CYS A 3 -8.764 7.430 -5.142 1.00 0.00 N ATOM 28 CA CYS A 3 -8.852 6.014 -5.446 1.00 0.00 C ATOM 29 C CYS A 3 -7.993 5.164 -4.518 1.00 0.00 C ATOM 30 O CYS A 3 -6.834 5.484 -4.255 1.00 0.00 O ATOM 31 CB CYS A 3 -8.456 5.807 -6.903 1.00 0.00 C ATOM 32 SG CYS A 3 -9.488 6.768 -8.045 1.00 0.00 S ATOM 0 H CYS A 3 -7.836 7.836 -5.263 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.879 5.686 -5.286 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.412 6.090 -7.036 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.534 4.748 -7.151 1.00 0.00 H new ATOM 37 N LYS A 4 -8.583 4.073 -4.033 1.00 0.00 N ATOM 38 CA LYS A 4 -7.906 3.146 -3.135 1.00 0.00 C ATOM 39 C LYS A 4 -8.074 1.724 -3.649 1.00 0.00 C ATOM 40 O LYS A 4 -9.190 1.277 -3.909 1.00 0.00 O ATOM 41 CB LYS A 4 -8.491 3.261 -1.713 1.00 0.00 C ATOM 42 CG LYS A 4 -7.688 2.548 -0.617 1.00 0.00 C ATOM 43 CD LYS A 4 -7.789 1.023 -0.689 1.00 0.00 C ATOM 44 CE LYS A 4 -9.212 0.524 -0.471 1.00 0.00 C ATOM 45 NZ LYS A 4 -9.334 -0.943 -0.712 1.00 0.00 N ATOM 0 H LYS A 4 -9.543 3.809 -4.253 1.00 0.00 H new ATOM 0 HA LYS A 4 -6.845 3.395 -3.100 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.570 4.317 -1.454 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -9.504 2.857 -1.720 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.641 2.840 -0.695 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.041 2.883 0.358 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.433 0.684 -1.662 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.133 0.582 0.062 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.523 0.751 0.549 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.889 1.058 -1.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.332 -1.226 -0.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.982 -1.169 -1.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.773 -1.459 -0.004 1.00 0.00 H new ATOM 59 N ALA A 5 -6.965 1.018 -3.760 1.00 0.00 N ATOM 60 CA ALA A 5 -6.963 -0.361 -4.212 1.00 0.00 C ATOM 61 C ALA A 5 -5.688 -1.036 -3.746 1.00 0.00 C ATOM 62 O ALA A 5 -4.599 -0.509 -3.957 1.00 0.00 O ATOM 63 CB ALA A 5 -7.079 -0.429 -5.728 1.00 0.00 C ATOM 0 H ALA A 5 -6.039 1.384 -3.539 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.823 -0.879 -3.787 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -7.076 -1.471 -6.047 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -8.009 0.044 -6.043 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -6.235 0.092 -6.181 1.00 0.00 H new ATOM 69 N GLU A 6 -5.821 -2.184 -3.101 1.00 0.00 N ATOM 70 CA GLU A 6 -4.670 -2.913 -2.608 1.00 0.00 C ATOM 71 C GLU A 6 -3.825 -3.358 -3.784 1.00 0.00 C ATOM 72 O GLU A 6 -4.360 -3.741 -4.826 1.00 0.00 O ATOM 73 CB GLU A 6 -5.075 -4.134 -1.756 1.00 0.00 C ATOM 74 CG GLU A 6 -5.821 -3.800 -0.463 1.00 0.00 C ATOM 75 CD GLU A 6 -7.221 -3.219 -0.651 1.00 0.00 C ATOM 76 OE1 GLU A 6 -7.745 -3.211 -1.782 1.00 0.00 O ATOM 77 OE2 GLU A 6 -7.806 -2.757 0.351 1.00 0.00 O ATOM 0 H GLU A 6 -6.718 -2.630 -2.908 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.099 -2.247 -1.962 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.702 -4.789 -2.361 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.176 -4.697 -1.504 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.899 -4.707 0.137 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.224 -3.090 0.109 1.00 0.00 H new ATOM 84 N CYS A 7 -2.516 -3.275 -3.620 1.00 0.00 N ATOM 85 CA CYS A 7 -1.588 -3.652 -4.681 1.00 0.00 C ATOM 86 C CYS A 7 -1.921 -5.045 -5.211 1.00 0.00 C ATOM 87 O CYS A 7 -2.012 -6.005 -4.444 1.00 0.00 O ATOM 88 CB CYS A 7 -0.142 -3.615 -4.176 1.00 0.00 C ATOM 89 SG CYS A 7 1.106 -3.898 -5.481 1.00 0.00 S ATOM 0 H CYS A 7 -2.068 -2.950 -2.763 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.691 -2.932 -5.493 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.046 -2.647 -3.711 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.019 -4.370 -3.400 1.00 0.00 H new ATOM 94 N PRO A 8 -2.131 -5.163 -6.536 1.00 0.00 N ATOM 95 CA PRO A 8 -2.479 -6.436 -7.178 1.00 0.00 C ATOM 96 C PRO A 8 -1.482 -7.537 -6.845 1.00 0.00 C ATOM 97 O PRO A 8 -1.860 -8.673 -6.571 1.00 0.00 O ATOM 98 CB PRO A 8 -2.435 -6.106 -8.672 1.00 0.00 C ATOM 99 CG PRO A 8 -2.685 -4.640 -8.745 1.00 0.00 C ATOM 100 CD PRO A 8 -2.070 -4.055 -7.505 1.00 0.00 C ATOM 0 HA PRO A 8 -3.445 -6.813 -6.842 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.469 -6.365 -9.106 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.192 -6.664 -9.223 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.238 -4.212 -9.642 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.753 -4.428 -8.789 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.044 -3.731 -7.680 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -2.624 -3.184 -7.155 1.00 0.00 H new ATOM 108 N THR A 9 -0.205 -7.187 -6.849 1.00 0.00 N ATOM 109 CA THR A 9 0.842 -8.137 -6.528 1.00 0.00 C ATOM 110 C THR A 9 1.149 -8.112 -5.036 1.00 0.00 C ATOM 111 O THR A 9 2.311 -8.114 -4.633 1.00 0.00 O ATOM 112 CB THR A 9 2.127 -7.840 -7.325 1.00 0.00 C ATOM 113 OG1 THR A 9 2.464 -6.446 -7.218 1.00 0.00 O ATOM 114 CG2 THR A 9 1.955 -8.217 -8.789 1.00 0.00 C ATOM 0 H THR A 9 0.129 -6.249 -7.072 1.00 0.00 H new ATOM 0 HA THR A 9 0.483 -9.128 -6.804 1.00 0.00 H new ATOM 0 HB THR A 9 2.935 -8.439 -6.905 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.505 -6.191 -6.273 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.875 -7.998 -9.331 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.732 -9.281 -8.867 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.135 -7.642 -9.219 1.00 0.00 H new ATOM 122 N TRP A 10 0.104 -8.074 -4.220 1.00 0.00 N ATOM 123 CA TRP A 10 0.275 -8.037 -2.781 1.00 0.00 C ATOM 124 C TRP A 10 -0.893 -8.702 -2.070 1.00 0.00 C ATOM 125 O TRP A 10 -1.856 -8.049 -1.654 1.00 0.00 O ATOM 126 CB TRP A 10 0.432 -6.600 -2.287 1.00 0.00 C ATOM 127 CG TRP A 10 0.881 -6.519 -0.861 1.00 0.00 C ATOM 128 CD1 TRP A 10 0.145 -6.820 0.248 1.00 0.00 C ATOM 129 CD2 TRP A 10 2.165 -6.097 -0.394 1.00 0.00 C ATOM 130 NE1 TRP A 10 0.905 -6.633 1.381 1.00 0.00 N ATOM 131 CE2 TRP A 10 2.149 -6.182 1.010 1.00 0.00 C ATOM 132 CE3 TRP A 10 3.330 -5.659 -1.030 1.00 0.00 C ATOM 133 CZ2 TRP A 10 3.260 -5.846 1.786 1.00 0.00 C ATOM 134 CZ3 TRP A 10 4.424 -5.325 -0.259 1.00 0.00 C ATOM 135 CH2 TRP A 10 4.381 -5.419 1.135 1.00 0.00 C ATOM 0 H TRP A 10 -0.867 -8.068 -4.533 1.00 0.00 H new ATOM 0 HA TRP A 10 1.184 -8.591 -2.547 1.00 0.00 H new ATOM 0 HB2 TRP A 10 1.152 -6.081 -2.919 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -0.519 -6.079 -2.393 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -0.882 -7.155 0.239 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.596 -6.802 2.338 1.00 0.00 H new ATOM 0 HE3 TRP A 10 3.373 -5.583 -2.106 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.233 -5.921 2.863 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.329 -4.985 -0.741 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.254 -5.148 1.710 1.00 0.00 H new ATOM 146 N ASP A 11 -0.794 -10.001 -1.923 1.00 0.00 N ATOM 147 CA ASP A 11 -1.817 -10.772 -1.245 1.00 0.00 C ATOM 148 C ASP A 11 -1.342 -11.144 0.150 1.00 0.00 C ATOM 149 O ASP A 11 -2.106 -11.658 0.966 1.00 0.00 O ATOM 150 CB ASP A 11 -2.152 -12.035 -2.032 1.00 0.00 C ATOM 151 CG ASP A 11 -0.986 -13.001 -2.075 1.00 0.00 C ATOM 152 OD1 ASP A 11 0.107 -12.590 -2.524 1.00 0.00 O ATOM 153 OD2 ASP A 11 -1.162 -14.160 -1.654 1.00 0.00 O ATOM 0 H ASP A 11 -0.009 -10.554 -2.266 1.00 0.00 H new ATOM 0 HA ASP A 11 -2.717 -10.162 -1.171 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.014 -12.526 -1.580 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.437 -11.764 -3.049 1.00 0.00 H new ATOM 158 N SER A 12 -0.067 -10.887 0.398 1.00 0.00 N ATOM 159 CA SER A 12 0.555 -11.206 1.670 1.00 0.00 C ATOM 160 C SER A 12 0.286 -10.136 2.732 1.00 0.00 C ATOM 161 O SER A 12 -0.442 -9.164 2.501 1.00 0.00 O ATOM 162 CB SER A 12 2.061 -11.391 1.462 1.00 0.00 C ATOM 163 OG SER A 12 2.646 -12.120 2.529 1.00 0.00 O ATOM 0 H SER A 12 0.563 -10.452 -0.276 1.00 0.00 H new ATOM 0 HA SER A 12 0.115 -12.132 2.040 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.238 -11.914 0.522 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.541 -10.416 1.380 1.00 0.00 H new ATOM 0 HG SER A 12 3.607 -12.223 2.367 1.00 0.00 H new ATOM 169 N VAL A 13 0.885 -10.339 3.898 1.00 0.00 N ATOM 170 CA VAL A 13 0.741 -9.436 5.028 1.00 0.00 C ATOM 171 C VAL A 13 1.736 -8.279 4.948 1.00 0.00 C ATOM 172 O VAL A 13 2.935 -8.488 4.764 1.00 0.00 O ATOM 173 CB VAL A 13 0.948 -10.199 6.356 1.00 0.00 C ATOM 174 CG1 VAL A 13 0.830 -9.271 7.554 1.00 0.00 C ATOM 175 CG2 VAL A 13 -0.042 -11.348 6.470 1.00 0.00 C ATOM 0 H VAL A 13 1.488 -11.140 4.086 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.269 -9.027 4.994 1.00 0.00 H new ATOM 0 HB VAL A 13 1.958 -10.608 6.351 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.981 -9.840 8.471 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.586 -8.489 7.484 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.161 -8.818 7.567 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.118 -11.874 7.411 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.059 -10.956 6.442 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.104 -12.038 5.639 1.00 0.00 H new ATOM 185 N CYS A 14 1.232 -7.063 5.103 1.00 0.00 N ATOM 186 CA CYS A 14 2.068 -5.873 5.072 1.00 0.00 C ATOM 187 C CYS A 14 2.764 -5.677 6.418 1.00 0.00 C ATOM 188 O CYS A 14 2.120 -5.658 7.468 1.00 0.00 O ATOM 189 CB CYS A 14 1.222 -4.645 4.722 1.00 0.00 C ATOM 190 SG CYS A 14 1.985 -3.055 5.171 1.00 0.00 S ATOM 0 H CYS A 14 0.241 -6.875 5.253 1.00 0.00 H new ATOM 0 HA CYS A 14 2.832 -6.000 4.305 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.023 -4.649 3.650 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.259 -4.727 5.225 1.00 0.00 H new ATOM 195 N ILE A 15 4.080 -5.545 6.385 1.00 0.00 N ATOM 196 CA ILE A 15 4.855 -5.364 7.605 1.00 0.00 C ATOM 197 C ILE A 15 5.193 -3.891 7.831 1.00 0.00 C ATOM 198 O ILE A 15 5.167 -3.402 8.961 1.00 0.00 O ATOM 199 CB ILE A 15 6.164 -6.186 7.564 1.00 0.00 C ATOM 200 CG1 ILE A 15 5.861 -7.659 7.268 1.00 0.00 C ATOM 201 CG2 ILE A 15 6.923 -6.053 8.881 1.00 0.00 C ATOM 202 CD1 ILE A 15 7.098 -8.524 7.146 1.00 0.00 C ATOM 0 H ILE A 15 4.635 -5.560 5.529 1.00 0.00 H new ATOM 0 HA ILE A 15 4.238 -5.719 8.430 1.00 0.00 H new ATOM 0 HB ILE A 15 6.792 -5.793 6.764 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.228 -8.057 8.061 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.291 -7.724 6.341 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.841 -6.639 8.833 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.169 -5.006 9.055 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.301 -6.420 9.698 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.804 -9.552 6.936 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.723 -8.153 6.334 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.659 -8.490 8.080 1.00 0.00 H new ATOM 214 N ASN A 16 5.520 -3.190 6.754 1.00 0.00 N ATOM 215 CA ASN A 16 5.884 -1.781 6.844 1.00 0.00 C ATOM 216 C ASN A 16 5.370 -1.019 5.623 1.00 0.00 C ATOM 217 O ASN A 16 5.059 -1.621 4.593 1.00 0.00 O ATOM 218 CB ASN A 16 7.414 -1.663 6.966 1.00 0.00 C ATOM 219 CG ASN A 16 7.901 -0.259 7.291 1.00 0.00 C ATOM 220 OD1 ASN A 16 7.852 0.643 6.455 1.00 0.00 O ATOM 221 ND2 ASN A 16 8.373 -0.066 8.512 1.00 0.00 N ATOM 0 H ASN A 16 5.541 -3.572 5.809 1.00 0.00 H new ATOM 0 HA ASN A 16 5.423 -1.339 7.727 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.760 -2.346 7.742 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.869 -1.987 6.030 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.712 0.855 8.788 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.397 -0.839 9.177 1.00 0.00 H new ATOM 228 N LYS A 17 5.280 0.300 5.749 1.00 0.00 N ATOM 229 CA LYS A 17 4.809 1.158 4.669 1.00 0.00 C ATOM 230 C LYS A 17 5.767 1.126 3.476 1.00 0.00 C ATOM 231 O LYS A 17 5.326 1.185 2.332 1.00 0.00 O ATOM 232 CB LYS A 17 4.640 2.598 5.174 1.00 0.00 C ATOM 233 CG LYS A 17 4.199 3.587 4.102 1.00 0.00 C ATOM 234 CD LYS A 17 4.096 5.001 4.655 1.00 0.00 C ATOM 235 CE LYS A 17 3.911 6.034 3.549 1.00 0.00 C ATOM 236 NZ LYS A 17 2.637 5.852 2.806 1.00 0.00 N ATOM 0 H LYS A 17 5.531 0.803 6.600 1.00 0.00 H new ATOM 0 HA LYS A 17 3.843 0.780 4.335 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.908 2.604 5.982 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.586 2.936 5.598 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.909 3.570 3.275 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.233 3.282 3.699 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.258 5.059 5.349 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.997 5.235 5.223 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.935 7.034 3.983 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.747 5.969 2.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.528 6.618 2.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.651 4.937 2.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.840 5.873 3.473 1.00 0.00 H new ATOM 250 N LYS A 18 7.073 1.041 3.746 1.00 0.00 N ATOM 251 CA LYS A 18 8.081 1.015 2.677 1.00 0.00 C ATOM 252 C LYS A 18 7.761 -0.055 1.616 1.00 0.00 C ATOM 253 O LYS A 18 7.629 0.281 0.434 1.00 0.00 O ATOM 254 CB LYS A 18 9.489 0.808 3.249 1.00 0.00 C ATOM 255 CG LYS A 18 10.577 0.820 2.186 1.00 0.00 C ATOM 256 CD LYS A 18 10.625 2.154 1.455 1.00 0.00 C ATOM 257 CE LYS A 18 11.419 2.054 0.163 1.00 0.00 C ATOM 258 NZ LYS A 18 10.776 1.127 -0.811 1.00 0.00 N ATOM 0 H LYS A 18 7.457 0.989 4.689 1.00 0.00 H new ATOM 0 HA LYS A 18 8.052 1.987 2.184 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.696 1.590 3.980 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.521 -0.142 3.782 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.543 0.623 2.650 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.397 0.018 1.470 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.610 2.486 1.235 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.074 2.908 2.101 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.512 3.044 -0.284 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.429 1.707 0.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.076 1.374 -1.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.061 0.149 -0.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.742 1.210 -0.738 1.00 0.00 H new ATOM 272 N PRO A 19 7.627 -1.349 1.999 1.00 0.00 N ATOM 273 CA PRO A 19 7.300 -2.421 1.047 1.00 0.00 C ATOM 274 C PRO A 19 6.008 -2.118 0.295 1.00 0.00 C ATOM 275 O PRO A 19 5.910 -2.323 -0.917 1.00 0.00 O ATOM 276 CB PRO A 19 7.097 -3.645 1.946 1.00 0.00 C ATOM 277 CG PRO A 19 7.914 -3.357 3.150 1.00 0.00 C ATOM 278 CD PRO A 19 7.780 -1.879 3.369 1.00 0.00 C ATOM 0 HA PRO A 19 8.073 -2.553 0.290 1.00 0.00 H new ATOM 0 HB2 PRO A 19 6.046 -3.780 2.202 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.425 -4.560 1.452 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.555 -3.918 4.013 1.00 0.00 H new ATOM 0 HG3 PRO A 19 8.955 -3.640 2.997 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.918 -1.640 3.992 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.657 -1.464 3.866 1.00 0.00 H new ATOM 286 N CYS A 20 5.026 -1.619 1.037 1.00 0.00 N ATOM 287 CA CYS A 20 3.727 -1.271 0.480 1.00 0.00 C ATOM 288 C CYS A 20 3.871 -0.194 -0.597 1.00 0.00 C ATOM 289 O CYS A 20 3.386 -0.358 -1.716 1.00 0.00 O ATOM 290 CB CYS A 20 2.798 -0.791 1.601 1.00 0.00 C ATOM 291 SG CYS A 20 1.069 -0.524 1.096 1.00 0.00 S ATOM 0 H CYS A 20 5.109 -1.445 2.039 1.00 0.00 H new ATOM 0 HA CYS A 20 3.294 -2.156 0.014 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.817 -1.523 2.408 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.192 0.141 2.006 1.00 0.00 H new ATOM 296 N VAL A 21 4.563 0.896 -0.262 1.00 0.00 N ATOM 297 CA VAL A 21 4.785 1.989 -1.206 1.00 0.00 C ATOM 298 C VAL A 21 5.477 1.479 -2.464 1.00 0.00 C ATOM 299 O VAL A 21 5.182 1.931 -3.566 1.00 0.00 O ATOM 300 CB VAL A 21 5.623 3.132 -0.583 1.00 0.00 C ATOM 301 CG1 VAL A 21 5.927 4.213 -1.612 1.00 0.00 C ATOM 302 CG2 VAL A 21 4.896 3.735 0.607 1.00 0.00 C ATOM 0 H VAL A 21 4.979 1.044 0.657 1.00 0.00 H new ATOM 0 HA VAL A 21 3.805 2.389 -1.465 1.00 0.00 H new ATOM 0 HB VAL A 21 6.568 2.708 -0.243 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.517 5.003 -1.147 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.489 3.780 -2.439 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.993 4.631 -1.988 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.499 4.537 1.033 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.936 4.136 0.282 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.731 2.965 1.361 1.00 0.00 H new ATOM 312 N ALA A 22 6.383 0.523 -2.296 1.00 0.00 N ATOM 313 CA ALA A 22 7.094 -0.058 -3.428 1.00 0.00 C ATOM 314 C ALA A 22 6.119 -0.775 -4.360 1.00 0.00 C ATOM 315 O ALA A 22 6.159 -0.592 -5.580 1.00 0.00 O ATOM 316 CB ALA A 22 8.176 -1.010 -2.944 1.00 0.00 C ATOM 0 H ALA A 22 6.642 0.135 -1.389 1.00 0.00 H new ATOM 0 HA ALA A 22 7.572 0.746 -3.987 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.697 -1.435 -3.802 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.886 -0.467 -2.321 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.721 -1.812 -2.362 1.00 0.00 H new ATOM 322 N CYS A 23 5.231 -1.573 -3.774 1.00 0.00 N ATOM 323 CA CYS A 23 4.230 -2.302 -4.544 1.00 0.00 C ATOM 324 C CYS A 23 3.282 -1.313 -5.211 1.00 0.00 C ATOM 325 O CYS A 23 2.949 -1.435 -6.388 1.00 0.00 O ATOM 326 CB CYS A 23 3.445 -3.251 -3.633 1.00 0.00 C ATOM 327 SG CYS A 23 2.698 -4.678 -4.492 1.00 0.00 S ATOM 0 H CYS A 23 5.185 -1.731 -2.767 1.00 0.00 H new ATOM 0 HA CYS A 23 4.731 -2.894 -5.310 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.111 -3.620 -2.853 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.655 -2.687 -3.137 1.00 0.00 H new ATOM 332 N CYS A 24 2.864 -0.323 -4.451 1.00 0.00 N ATOM 333 CA CYS A 24 1.968 0.697 -4.958 1.00 0.00 C ATOM 334 C CYS A 24 2.635 1.511 -6.059 1.00 0.00 C ATOM 335 O CYS A 24 1.987 1.915 -7.018 1.00 0.00 O ATOM 336 CB CYS A 24 1.518 1.605 -3.820 1.00 0.00 C ATOM 337 SG CYS A 24 0.618 0.721 -2.512 1.00 0.00 S ATOM 0 H CYS A 24 3.132 -0.202 -3.474 1.00 0.00 H new ATOM 0 HA CYS A 24 1.094 0.207 -5.387 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.391 2.092 -3.386 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.881 2.392 -4.222 1.00 0.00 H new ATOM 342 N LYS A 25 3.932 1.751 -5.918 1.00 0.00 N ATOM 343 CA LYS A 25 4.671 2.522 -6.904 1.00 0.00 C ATOM 344 C LYS A 25 4.732 1.783 -8.235 1.00 0.00 C ATOM 345 O LYS A 25 4.502 2.380 -9.285 1.00 0.00 O ATOM 346 CB LYS A 25 6.080 2.843 -6.399 1.00 0.00 C ATOM 347 CG LYS A 25 6.757 3.969 -7.168 1.00 0.00 C ATOM 348 CD LYS A 25 5.862 5.201 -7.252 1.00 0.00 C ATOM 349 CE LYS A 25 5.519 5.751 -5.876 1.00 0.00 C ATOM 350 NZ LYS A 25 4.391 6.719 -5.937 1.00 0.00 N ATOM 0 H LYS A 25 4.492 1.423 -5.131 1.00 0.00 H new ATOM 0 HA LYS A 25 4.143 3.463 -7.061 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.027 3.114 -5.345 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.695 1.946 -6.467 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.696 4.232 -6.680 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.005 3.628 -8.173 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.362 5.973 -7.837 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.943 4.946 -7.780 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.257 4.929 -5.210 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.395 6.240 -5.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.141 7.021 -4.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.675 7.548 -6.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.568 6.265 -6.382 1.00 0.00 H new ATOM 364 N LYS A 26 5.018 0.482 -8.192 1.00 0.00 N ATOM 365 CA LYS A 26 5.075 -0.313 -9.417 1.00 0.00 C ATOM 366 C LYS A 26 3.680 -0.418 -10.037 1.00 0.00 C ATOM 367 O LYS A 26 3.535 -0.567 -11.249 1.00 0.00 O ATOM 368 CB LYS A 26 5.695 -1.707 -9.166 1.00 0.00 C ATOM 369 CG LYS A 26 4.966 -2.566 -8.138 1.00 0.00 C ATOM 370 CD LYS A 26 3.792 -3.324 -8.745 1.00 0.00 C ATOM 371 CE LYS A 26 4.247 -4.571 -9.484 1.00 0.00 C ATOM 372 NZ LYS A 26 4.733 -5.616 -8.542 1.00 0.00 N ATOM 0 H LYS A 26 5.211 -0.037 -7.336 1.00 0.00 H new ATOM 0 HA LYS A 26 5.729 0.194 -10.126 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.727 -2.248 -10.111 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.727 -1.575 -8.840 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.667 -3.277 -7.699 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.606 -1.932 -7.328 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.093 -3.603 -7.957 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.253 -2.671 -9.432 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.421 -4.967 -10.074 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.042 -4.311 -10.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.924 -6.494 -9.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.607 -5.290 -8.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.008 -5.795 -7.818 1.00 0.00 H new ATOM 386 N ALA A 27 2.656 -0.320 -9.186 1.00 0.00 N ATOM 387 CA ALA A 27 1.266 -0.379 -9.630 1.00 0.00 C ATOM 388 C ALA A 27 0.818 0.980 -10.172 1.00 0.00 C ATOM 389 O ALA A 27 -0.317 1.138 -10.626 1.00 0.00 O ATOM 390 CB ALA A 27 0.366 -0.831 -8.488 1.00 0.00 C ATOM 0 H ALA A 27 2.767 -0.199 -8.179 1.00 0.00 H new ATOM 0 HA ALA A 27 1.188 -1.107 -10.437 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.667 -0.871 -8.833 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.674 -1.821 -8.152 1.00 0.00 H new ATOM 0 HB3 ALA A 27 0.446 -0.126 -7.661 1.00 0.00 H new ATOM 396 N LYS A 28 1.740 1.944 -10.126 1.00 0.00 N ATOM 397 CA LYS A 28 1.517 3.306 -10.610 1.00 0.00 C ATOM 398 C LYS A 28 0.569 4.091 -9.694 1.00 0.00 C ATOM 399 O LYS A 28 -0.218 4.930 -10.148 1.00 0.00 O ATOM 400 CB LYS A 28 1.001 3.283 -12.054 1.00 0.00 C ATOM 401 CG LYS A 28 1.274 4.562 -12.827 1.00 0.00 C ATOM 402 CD LYS A 28 1.057 4.362 -14.317 1.00 0.00 C ATOM 403 CE LYS A 28 1.981 3.287 -14.868 1.00 0.00 C ATOM 404 NZ LYS A 28 1.720 3.009 -16.306 1.00 0.00 N ATOM 0 H LYS A 28 2.675 1.797 -9.746 1.00 0.00 H new ATOM 0 HA LYS A 28 2.475 3.825 -10.594 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.461 2.447 -12.580 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.073 3.100 -12.042 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.620 5.355 -12.465 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.299 4.887 -12.647 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.020 4.083 -14.502 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.233 5.301 -14.842 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.017 3.601 -14.742 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.853 2.370 -14.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.372 2.271 -16.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.739 2.685 -16.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.867 3.877 -16.860 1.00 0.00 H new ATOM 418 N PHE A 29 0.678 3.840 -8.395 1.00 0.00 N ATOM 419 CA PHE A 29 -0.130 4.538 -7.402 1.00 0.00 C ATOM 420 C PHE A 29 0.705 5.617 -6.723 1.00 0.00 C ATOM 421 O PHE A 29 1.928 5.485 -6.592 1.00 0.00 O ATOM 422 CB PHE A 29 -0.706 3.574 -6.359 1.00 0.00 C ATOM 423 CG PHE A 29 -1.883 2.776 -6.854 1.00 0.00 C ATOM 424 CD1 PHE A 29 -1.729 1.834 -7.854 1.00 0.00 C ATOM 425 CD2 PHE A 29 -3.144 2.962 -6.307 1.00 0.00 C ATOM 426 CE1 PHE A 29 -2.805 1.094 -8.303 1.00 0.00 C ATOM 427 CE2 PHE A 29 -4.225 2.225 -6.751 1.00 0.00 C ATOM 428 CZ PHE A 29 -4.055 1.290 -7.752 1.00 0.00 C ATOM 0 H PHE A 29 1.322 3.154 -8.003 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.971 5.001 -7.918 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.078 2.887 -6.040 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.008 4.143 -5.480 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.754 1.675 -8.290 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.283 3.693 -5.524 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.668 0.362 -9.085 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -5.201 2.380 -6.316 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.898 0.713 -8.103 1.00 0.00 H new ATOM 438 N SER A 30 0.047 6.692 -6.323 1.00 0.00 N ATOM 439 CA SER A 30 0.707 7.819 -5.687 1.00 0.00 C ATOM 440 C SER A 30 1.413 7.417 -4.392 1.00 0.00 C ATOM 441 O SER A 30 2.587 7.744 -4.197 1.00 0.00 O ATOM 442 CB SER A 30 -0.330 8.905 -5.420 1.00 0.00 C ATOM 443 OG SER A 30 -1.318 8.881 -6.436 1.00 0.00 O ATOM 0 H SER A 30 -0.961 6.808 -6.430 1.00 0.00 H new ATOM 0 HA SER A 30 1.479 8.194 -6.358 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.793 8.748 -4.446 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.152 9.882 -5.391 1.00 0.00 H new ATOM 0 HG SER A 30 -1.566 9.799 -6.673 1.00 0.00 H new ATOM 449 N ASP A 31 0.706 6.710 -3.520 1.00 0.00 N ATOM 450 CA ASP A 31 1.278 6.279 -2.244 1.00 0.00 C ATOM 451 C ASP A 31 0.527 5.082 -1.673 1.00 0.00 C ATOM 452 O ASP A 31 -0.689 4.959 -1.841 1.00 0.00 O ATOM 453 CB ASP A 31 1.270 7.440 -1.238 1.00 0.00 C ATOM 454 CG ASP A 31 1.660 7.012 0.166 1.00 0.00 C ATOM 455 OD1 ASP A 31 0.790 6.511 0.911 1.00 0.00 O ATOM 456 OD2 ASP A 31 2.847 7.144 0.526 1.00 0.00 O ATOM 0 H ASP A 31 -0.261 6.422 -3.669 1.00 0.00 H new ATOM 0 HA ASP A 31 2.308 5.972 -2.426 1.00 0.00 H new ATOM 0 HB2 ASP A 31 1.957 8.214 -1.580 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.275 7.885 -1.213 1.00 0.00 H new ATOM 461 N GLY A 32 1.264 4.206 -0.999 1.00 0.00 N ATOM 462 CA GLY A 32 0.675 3.029 -0.398 1.00 0.00 C ATOM 463 C GLY A 32 0.652 3.114 1.111 1.00 0.00 C ATOM 464 O GLY A 32 1.600 3.603 1.730 1.00 0.00 O ATOM 0 H GLY A 32 2.270 4.294 -0.859 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.342 2.903 -0.769 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.237 2.146 -0.703 1.00 0.00 H new ATOM 468 N HIS A 33 -0.424 2.637 1.711 1.00 0.00 N ATOM 469 CA HIS A 33 -0.562 2.668 3.157 1.00 0.00 C ATOM 470 C HIS A 33 -0.979 1.308 3.704 1.00 0.00 C ATOM 471 O HIS A 33 -1.904 0.671 3.197 1.00 0.00 O ATOM 472 CB HIS A 33 -1.564 3.750 3.593 1.00 0.00 C ATOM 473 CG HIS A 33 -2.902 3.675 2.913 1.00 0.00 C ATOM 474 ND1 HIS A 33 -3.100 4.018 1.590 1.00 0.00 N ATOM 475 CD2 HIS A 33 -4.111 3.283 3.379 1.00 0.00 C ATOM 476 CE1 HIS A 33 -4.368 3.840 1.277 1.00 0.00 C ATOM 477 NE2 HIS A 33 -5.003 3.395 2.343 1.00 0.00 N ATOM 0 H HIS A 33 -1.216 2.223 1.219 1.00 0.00 H new ATOM 0 HA HIS A 33 0.415 2.915 3.572 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.714 3.675 4.670 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -1.127 4.730 3.400 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.332 2.945 4.381 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -4.812 4.027 0.310 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -5.997 3.170 2.390 1.00 0.00 H new ATOM 485 N CYS A 34 -0.287 0.886 4.748 1.00 0.00 N ATOM 486 CA CYS A 34 -0.555 -0.383 5.404 1.00 0.00 C ATOM 487 C CYS A 34 -1.905 -0.317 6.117 1.00 0.00 C ATOM 488 O CYS A 34 -2.206 0.674 6.783 1.00 0.00 O ATOM 489 CB CYS A 34 0.569 -0.669 6.401 1.00 0.00 C ATOM 490 SG CYS A 34 0.858 -2.432 6.741 1.00 0.00 S ATOM 0 H CYS A 34 0.479 1.415 5.166 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.595 -1.187 4.669 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.492 -0.231 6.022 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.339 -0.165 7.340 1.00 0.00 H new ATOM 495 N SER A 35 -2.730 -1.345 5.954 1.00 0.00 N ATOM 496 CA SER A 35 -4.050 -1.355 6.573 1.00 0.00 C ATOM 497 C SER A 35 -4.019 -1.929 7.990 1.00 0.00 C ATOM 498 O SER A 35 -2.988 -1.915 8.666 1.00 0.00 O ATOM 499 CB SER A 35 -5.032 -2.141 5.706 1.00 0.00 C ATOM 500 OG SER A 35 -4.558 -3.450 5.447 1.00 0.00 O ATOM 0 H SER A 35 -2.511 -2.175 5.404 1.00 0.00 H new ATOM 0 HA SER A 35 -4.382 -0.320 6.650 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.999 -2.195 6.206 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.189 -1.616 4.764 1.00 0.00 H new ATOM 0 HG SER A 35 -4.098 -3.466 4.582 1.00 0.00 H new ATOM 506 N LYS A 36 -5.165 -2.429 8.432 1.00 0.00 N ATOM 507 CA LYS A 36 -5.294 -2.998 9.766 1.00 0.00 C ATOM 508 C LYS A 36 -6.026 -4.339 9.739 1.00 0.00 C ATOM 509 O LYS A 36 -5.733 -5.215 10.543 1.00 0.00 O ATOM 510 CB LYS A 36 -6.035 -2.016 10.680 1.00 0.00 C ATOM 511 CG LYS A 36 -6.417 -2.606 12.029 1.00 0.00 C ATOM 512 CD LYS A 36 -7.169 -1.604 12.895 1.00 0.00 C ATOM 513 CE LYS A 36 -6.292 -0.423 13.282 1.00 0.00 C ATOM 514 NZ LYS A 36 -7.038 0.579 14.093 1.00 0.00 N ATOM 0 H LYS A 36 -6.024 -2.452 7.882 1.00 0.00 H new ATOM 0 HA LYS A 36 -4.291 -3.175 10.153 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.408 -1.139 10.841 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.938 -1.673 10.174 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.036 -3.490 11.876 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.517 -2.933 12.550 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.046 -1.245 12.357 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.529 -2.100 13.796 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -5.431 -0.780 13.847 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -5.906 0.054 12.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -6.406 1.368 14.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.845 0.938 13.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -7.385 0.131 14.965 1.00 0.00 H new ATOM 528 N ILE A 37 -6.992 -4.474 8.829 1.00 0.00 N ATOM 529 CA ILE A 37 -7.789 -5.701 8.715 1.00 0.00 C ATOM 530 C ILE A 37 -6.917 -6.912 8.378 1.00 0.00 C ATOM 531 O ILE A 37 -6.289 -7.510 9.246 1.00 0.00 O ATOM 532 CB ILE A 37 -8.865 -5.581 7.615 1.00 0.00 C ATOM 533 CG1 ILE A 37 -9.498 -4.190 7.593 1.00 0.00 C ATOM 534 CG2 ILE A 37 -9.938 -6.647 7.811 1.00 0.00 C ATOM 535 CD1 ILE A 37 -10.302 -3.928 6.335 1.00 0.00 C ATOM 0 H ILE A 37 -7.243 -3.748 8.158 1.00 0.00 H new ATOM 0 HA ILE A 37 -8.262 -5.840 9.687 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.376 -5.736 6.653 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.146 -4.077 8.462 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -8.714 -3.438 7.680 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -10.692 -6.553 7.029 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.482 -7.636 7.758 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.408 -6.515 8.786 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -10.727 -2.925 6.377 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.652 -4.011 5.464 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -11.106 -4.660 6.258 1.00 0.00 H new ATOM 547 N LEU A 38 -6.895 -7.270 7.097 1.00 0.00 N ATOM 548 CA LEU A 38 -6.113 -8.405 6.626 1.00 0.00 C ATOM 549 C LEU A 38 -4.653 -8.002 6.473 1.00 0.00 C ATOM 550 O LEU A 38 -3.811 -8.785 6.038 1.00 0.00 O ATOM 551 CB LEU A 38 -6.666 -8.900 5.292 1.00 0.00 C ATOM 552 CG LEU A 38 -6.122 -10.251 4.838 1.00 0.00 C ATOM 553 CD1 LEU A 38 -6.438 -11.331 5.863 1.00 0.00 C ATOM 554 CD2 LEU A 38 -6.689 -10.629 3.480 1.00 0.00 C ATOM 0 H LEU A 38 -7.414 -6.786 6.364 1.00 0.00 H new ATOM 0 HA LEU A 38 -6.180 -9.212 7.356 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -7.751 -8.967 5.367 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -6.445 -8.158 4.525 1.00 0.00 H new ATOM 0 HG LEU A 38 -5.039 -10.167 4.749 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -6.041 -12.286 5.519 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -5.982 -11.071 6.818 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -7.518 -11.410 5.987 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -6.288 -11.596 3.175 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -7.775 -10.690 3.544 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -6.411 -9.873 2.746 1.00 0.00 H new ATOM 566 N ARG A 39 -4.385 -6.759 6.843 1.00 0.00 N ATOM 567 CA ARG A 39 -3.055 -6.179 6.782 1.00 0.00 C ATOM 568 C ARG A 39 -2.560 -6.103 5.336 1.00 0.00 C ATOM 569 O ARG A 39 -1.365 -6.191 5.065 1.00 0.00 O ATOM 570 CB ARG A 39 -2.095 -6.985 7.663 1.00 0.00 C ATOM 571 CG ARG A 39 -0.805 -6.263 8.001 1.00 0.00 C ATOM 572 CD ARG A 39 -1.047 -5.018 8.837 1.00 0.00 C ATOM 573 NE ARG A 39 0.217 -4.395 9.233 1.00 0.00 N ATOM 574 CZ ARG A 39 0.316 -3.286 9.965 1.00 0.00 C ATOM 575 NH1 ARG A 39 -0.776 -2.620 10.322 1.00 0.00 N ATOM 576 NH2 ARG A 39 1.514 -2.823 10.309 1.00 0.00 N ATOM 0 H ARG A 39 -5.095 -6.118 7.198 1.00 0.00 H new ATOM 0 HA ARG A 39 -3.095 -5.159 7.164 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -2.605 -7.248 8.590 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.853 -7.919 7.157 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.143 -6.939 8.542 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.293 -5.986 7.079 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.645 -4.305 8.269 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.621 -5.279 9.726 1.00 0.00 H new ATOM 0 HE ARG A 39 1.082 -4.841 8.927 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -1.695 -2.957 10.036 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.696 -1.772 10.882 1.00 0.00 H new ATOM 0 HH21 ARG A 39 2.356 -3.317 10.013 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.591 -1.974 10.869 1.00 0.00 H new ATOM 590 N ARG A 40 -3.493 -5.912 4.410 1.00 0.00 N ATOM 591 CA ARG A 40 -3.157 -5.790 2.995 1.00 0.00 C ATOM 592 C ARG A 40 -2.556 -4.418 2.705 1.00 0.00 C ATOM 593 O ARG A 40 -2.796 -3.458 3.441 1.00 0.00 O ATOM 594 CB ARG A 40 -4.390 -5.996 2.114 1.00 0.00 C ATOM 595 CG ARG A 40 -4.777 -7.451 1.925 1.00 0.00 C ATOM 596 CD ARG A 40 -5.875 -7.600 0.880 1.00 0.00 C ATOM 597 NE ARG A 40 -6.219 -9.002 0.648 1.00 0.00 N ATOM 598 CZ ARG A 40 -5.414 -9.867 0.024 1.00 0.00 C ATOM 599 NH1 ARG A 40 -4.292 -9.437 -0.530 1.00 0.00 N ATOM 600 NH2 ARG A 40 -5.743 -11.152 -0.071 1.00 0.00 N ATOM 0 H ARG A 40 -4.490 -5.838 4.614 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.426 -6.565 2.764 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.232 -5.461 2.554 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -4.204 -5.550 1.137 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.902 -8.026 1.621 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.117 -7.866 2.874 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.762 -7.057 1.206 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -5.550 -7.146 -0.056 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.123 -9.338 0.981 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -4.044 -8.449 -0.480 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -3.675 -10.094 -1.007 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.617 -11.486 0.335 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -5.121 -11.804 -0.550 1.00 0.00 H new ATOM 614 N CYS A 41 -1.792 -4.327 1.630 1.00 0.00 N ATOM 615 CA CYS A 41 -1.179 -3.069 1.234 1.00 0.00 C ATOM 616 C CYS A 41 -2.156 -2.255 0.395 1.00 0.00 C ATOM 617 O CYS A 41 -2.324 -2.509 -0.797 1.00 0.00 O ATOM 618 CB CYS A 41 0.103 -3.332 0.444 1.00 0.00 C ATOM 619 SG CYS A 41 0.793 -1.871 -0.394 1.00 0.00 S ATOM 0 H CYS A 41 -1.580 -5.112 1.013 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.926 -2.502 2.130 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.856 -3.734 1.122 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -0.097 -4.101 -0.302 1.00 0.00 H new ATOM 624 N LEU A 42 -2.801 -1.284 1.025 1.00 0.00 N ATOM 625 CA LEU A 42 -3.761 -0.435 0.336 1.00 0.00 C ATOM 626 C LEU A 42 -3.041 0.670 -0.419 1.00 0.00 C ATOM 627 O LEU A 42 -2.309 1.462 0.174 1.00 0.00 O ATOM 628 CB LEU A 42 -4.748 0.188 1.334 1.00 0.00 C ATOM 629 CG LEU A 42 -5.927 -0.690 1.774 1.00 0.00 C ATOM 630 CD1 LEU A 42 -5.449 -1.986 2.405 1.00 0.00 C ATOM 631 CD2 LEU A 42 -6.810 0.072 2.750 1.00 0.00 C ATOM 0 H LEU A 42 -2.677 -1.065 2.013 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.314 -1.054 -0.370 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.192 0.483 2.224 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -5.149 1.100 0.892 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.506 -0.943 0.886 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.310 -2.584 2.705 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -4.853 -2.544 1.683 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -4.840 -1.761 3.281 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.644 -0.560 3.056 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -6.226 0.352 3.627 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -7.194 0.971 2.268 1.00 0.00 H new ATOM 643 N CYS A 43 -3.255 0.733 -1.719 1.00 0.00 N ATOM 644 CA CYS A 43 -2.625 1.750 -2.536 1.00 0.00 C ATOM 645 C CYS A 43 -3.620 2.847 -2.878 1.00 0.00 C ATOM 646 O CYS A 43 -4.768 2.571 -3.226 1.00 0.00 O ATOM 647 CB CYS A 43 -2.064 1.127 -3.812 1.00 0.00 C ATOM 648 SG CYS A 43 -0.871 -0.213 -3.516 1.00 0.00 S ATOM 0 H CYS A 43 -3.860 0.092 -2.231 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.804 2.192 -1.971 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.890 0.740 -4.409 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.582 1.906 -4.403 1.00 0.00 H new ATOM 653 N THR A 44 -3.180 4.086 -2.775 1.00 0.00 N ATOM 654 CA THR A 44 -4.027 5.224 -3.078 1.00 0.00 C ATOM 655 C THR A 44 -3.416 6.066 -4.188 1.00 0.00 C ATOM 656 O THR A 44 -2.200 6.266 -4.233 1.00 0.00 O ATOM 657 CB THR A 44 -4.259 6.100 -1.837 1.00 0.00 C ATOM 658 OG1 THR A 44 -3.218 5.870 -0.874 1.00 0.00 O ATOM 659 CG2 THR A 44 -5.616 5.810 -1.212 1.00 0.00 C ATOM 0 H THR A 44 -2.234 4.331 -2.482 1.00 0.00 H new ATOM 0 HA THR A 44 -4.989 4.833 -3.409 1.00 0.00 H new ATOM 0 HB THR A 44 -4.241 7.145 -2.147 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.371 6.432 -0.086 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.756 6.443 -0.336 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.403 6.017 -1.938 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.663 4.762 -0.914 1.00 0.00 H new ATOM 667 N LYS A 45 -4.267 6.554 -5.075 1.00 0.00 N ATOM 668 CA LYS A 45 -3.836 7.385 -6.188 1.00 0.00 C ATOM 669 C LYS A 45 -5.007 8.165 -6.744 1.00 0.00 C ATOM 670 O LYS A 45 -6.166 7.862 -6.455 1.00 0.00 O ATOM 671 CB LYS A 45 -3.194 6.562 -7.320 1.00 0.00 C ATOM 672 CG LYS A 45 -4.170 5.675 -8.080 1.00 0.00 C ATOM 673 CD LYS A 45 -3.625 5.261 -9.444 1.00 0.00 C ATOM 674 CE LYS A 45 -3.635 6.429 -10.422 1.00 0.00 C ATOM 675 NZ LYS A 45 -2.298 7.082 -10.561 1.00 0.00 N ATOM 0 H LYS A 45 -5.273 6.386 -5.045 1.00 0.00 H new ATOM 0 HA LYS A 45 -3.081 8.067 -5.798 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.717 7.244 -8.024 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.407 5.938 -6.898 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.385 4.784 -7.490 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.113 6.205 -8.212 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -2.608 4.886 -9.333 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.224 4.443 -9.845 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -3.964 6.076 -11.399 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -4.362 7.169 -10.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -2.104 7.266 -11.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -2.295 7.981 -10.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.563 6.455 -10.176 1.00 0.00 H new ATOM 689 N GLU A 46 -4.684 9.160 -7.540 1.00 0.00 N ATOM 690 CA GLU A 46 -5.670 10.008 -8.174 1.00 0.00 C ATOM 691 C GLU A 46 -6.254 9.317 -9.413 1.00 0.00 C ATOM 692 O GLU A 46 -5.520 8.923 -10.322 1.00 0.00 O ATOM 693 CB GLU A 46 -5.031 11.364 -8.547 1.00 0.00 C ATOM 694 CG GLU A 46 -3.907 11.303 -9.589 1.00 0.00 C ATOM 695 CD GLU A 46 -2.739 10.422 -9.187 1.00 0.00 C ATOM 696 OE1 GLU A 46 -2.163 10.638 -8.104 1.00 0.00 O ATOM 697 OE2 GLU A 46 -2.408 9.495 -9.948 1.00 0.00 O ATOM 0 H GLU A 46 -3.721 9.406 -7.768 1.00 0.00 H new ATOM 0 HA GLU A 46 -6.487 10.189 -7.476 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.814 12.023 -8.922 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -4.636 11.821 -7.640 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -4.318 10.937 -10.530 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.541 12.313 -9.772 1.00 0.00 H new ATOM 704 N CYS A 47 -7.571 9.183 -9.453 1.00 0.00 N ATOM 705 CA CYS A 47 -8.243 8.569 -10.588 1.00 0.00 C ATOM 706 C CYS A 47 -9.736 8.858 -10.498 1.00 0.00 C ATOM 707 O CYS A 47 -10.475 8.507 -11.437 1.00 0.00 O ATOM 708 CB CYS A 47 -7.958 7.054 -10.689 1.00 0.00 C ATOM 709 SG CYS A 47 -9.134 5.930 -9.851 1.00 0.00 S ATOM 710 OXT CYS A 47 -10.148 9.481 -9.487 1.00 0.00 O ATOM 0 H CYS A 47 -8.197 9.492 -8.710 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.848 9.006 -11.505 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -7.926 6.785 -11.745 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.964 6.868 -10.283 1.00 0.00 H new TER 715 CYS A 47