USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 318 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 32 GLN : amide:sc= -1.09 K(o=-0.93,f=-2.6!) USER MOD Set 1.2: A 33 THR OG1 : rot 180:sc= 0.162 USER MOD Single : A 1 CYS N :NH3+ -177:sc= 0.0513! (180deg=-0.0559!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -109:sc= -0.105 (180deg=-4.22!) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -175:sc= 0.291 (180deg=-0.175) USER MOD Single : A 11 ASN : amide:sc= -2.38! C(o=-2.4!,f=-9.8!) USER MOD Single : A 18 MET CE :methyl -174:sc= -1.51 (180deg=-1.58) USER MOD Single : A 19 LYS NZ :NH3+ 165:sc= -1.94 (180deg=-2.35!) USER MOD Single : A 22 TYR OH : rot 180:sc= -1.8! USER MOD Single : A 25 TYR OH : rot 51:sc= 0.0143 USER MOD Single : A 26 ASN : amide:sc= -0.328 X(o=-0.33,f=-0.52) USER MOD Single : A 27 GLN : amide:sc= -0.957 K(o=-0.96,f=-4.9!) USER MOD Single : A 28 GLN :FLIP amide:sc= 1.37 F(o=0.16,f=1.4) USER MOD Single : A 30 SER OG : rot 180:sc= -0.0142 USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.136 USER MOD Single : A 36 THR OG1 : rot 170:sc= -0.912 USER MOD Single : A 40 LYS NZ :NH3+ -165:sc= 0.585 (180deg=0.37) USER MOD Single : A 41 LYS NZ :NH3+ -168:sc= -0.0282 (180deg=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.252 -0.168 1.027 1.00 0.00 N ATOM 2 CA CYS A 1 1.899 0.102 -0.296 1.00 0.00 C ATOM 3 C CYS A 1 0.847 -0.238 -1.389 1.00 0.00 C ATOM 4 O CYS A 1 0.306 -1.326 -1.345 1.00 0.00 O ATOM 5 CB CYS A 1 3.177 -0.805 -0.467 1.00 0.00 C ATOM 6 SG CYS A 1 3.284 -1.879 -1.925 1.00 0.00 S ATOM 0 H1 CYS A 1 1.905 0.095 1.793 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.380 0.393 1.108 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.021 -1.179 1.101 1.00 0.00 H new ATOM 0 HA CYS A 1 2.217 1.142 -0.373 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.050 -0.152 -0.471 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.256 -1.437 0.417 1.00 0.00 H new ATOM 13 N ALA A 2 0.567 0.662 -2.306 1.00 0.00 N ATOM 14 CA ALA A 2 -0.431 0.403 -3.404 1.00 0.00 C ATOM 15 C ALA A 2 0.261 0.804 -4.718 1.00 0.00 C ATOM 16 O ALA A 2 1.362 1.330 -4.684 1.00 0.00 O ATOM 17 CB ALA A 2 -1.704 1.263 -3.234 1.00 0.00 C ATOM 0 H ALA A 2 0.997 1.586 -2.342 1.00 0.00 H new ATOM 0 HA ALA A 2 -0.737 -0.643 -3.388 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.400 1.048 -4.045 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.176 1.030 -2.280 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.435 2.319 -3.257 1.00 0.00 H new ATOM 23 N LYS A 3 -0.405 0.560 -5.821 1.00 0.00 N ATOM 24 CA LYS A 3 0.179 0.901 -7.155 1.00 0.00 C ATOM 25 C LYS A 3 -0.731 1.848 -7.956 1.00 0.00 C ATOM 26 O LYS A 3 -1.945 1.806 -7.858 1.00 0.00 O ATOM 27 CB LYS A 3 0.417 -0.443 -7.901 1.00 0.00 C ATOM 28 CG LYS A 3 -0.924 -1.238 -8.116 1.00 0.00 C ATOM 29 CD LYS A 3 -0.709 -2.756 -7.857 1.00 0.00 C ATOM 30 CE LYS A 3 0.291 -3.376 -8.869 1.00 0.00 C ATOM 31 NZ LYS A 3 0.539 -4.823 -8.551 1.00 0.00 N ATOM 0 H LYS A 3 -1.333 0.137 -5.854 1.00 0.00 H new ATOM 0 HA LYS A 3 1.118 1.441 -7.032 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.881 -0.245 -8.867 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.116 -1.056 -7.331 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.692 -0.854 -7.444 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.285 -1.085 -9.133 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.338 -2.903 -6.843 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.665 -3.276 -7.925 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.103 -3.283 -9.881 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.232 -2.826 -8.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.210 -5.220 -9.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.936 -4.905 -7.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.358 -5.348 -8.600 1.00 0.00 H new ATOM 45 N LYS A 4 -0.092 2.671 -8.747 1.00 0.00 N ATOM 46 CA LYS A 4 -0.826 3.656 -9.589 1.00 0.00 C ATOM 47 C LYS A 4 -1.831 2.999 -10.539 1.00 0.00 C ATOM 48 O LYS A 4 -1.419 2.416 -11.529 1.00 0.00 O ATOM 49 CB LYS A 4 0.182 4.494 -10.452 1.00 0.00 C ATOM 50 CG LYS A 4 -0.514 5.725 -11.161 1.00 0.00 C ATOM 51 CD LYS A 4 -1.248 5.484 -12.507 1.00 0.00 C ATOM 52 CE LYS A 4 -0.244 5.115 -13.614 1.00 0.00 C ATOM 53 NZ LYS A 4 0.127 3.673 -13.495 1.00 0.00 N ATOM 0 H LYS A 4 0.923 2.701 -8.845 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.375 4.294 -8.896 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.990 4.854 -9.815 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.633 3.850 -11.207 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.235 6.147 -10.461 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.249 6.485 -11.330 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.979 4.684 -12.390 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.799 6.380 -12.792 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.680 5.309 -14.594 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.647 5.738 -13.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.108 3.594 -13.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.510 3.205 -12.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.041 3.215 -14.425 1.00 0.00 H new ATOM 67 N ARG A 5 -3.089 3.132 -10.219 1.00 0.00 N ATOM 68 CA ARG A 5 -4.263 2.584 -10.989 1.00 0.00 C ATOM 69 C ARG A 5 -5.284 2.212 -9.928 1.00 0.00 C ATOM 70 O ARG A 5 -6.444 2.561 -10.004 1.00 0.00 O ATOM 71 CB ARG A 5 -3.957 1.272 -11.796 1.00 0.00 C ATOM 72 CG ARG A 5 -5.271 0.832 -12.487 1.00 0.00 C ATOM 73 CD ARG A 5 -5.094 -0.455 -13.288 1.00 0.00 C ATOM 74 NE ARG A 5 -6.438 -0.725 -13.890 1.00 0.00 N ATOM 75 CZ ARG A 5 -7.089 -1.821 -13.631 1.00 0.00 C ATOM 76 NH1 ARG A 5 -7.570 -1.979 -12.430 1.00 0.00 N ATOM 77 NH2 ARG A 5 -7.215 -2.684 -14.595 1.00 0.00 N ATOM 0 H ARG A 5 -3.378 3.642 -9.384 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.578 3.333 -11.716 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.176 1.450 -12.535 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.593 0.489 -11.131 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.045 0.686 -11.734 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.616 1.626 -13.149 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.332 -0.338 -14.059 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.776 -1.278 -12.648 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.852 -0.035 -14.517 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.431 -1.255 -11.726 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.085 -2.827 -12.195 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.811 -2.488 -15.511 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.718 -3.557 -14.436 1.00 0.00 H new ATOM 91 N ASN A 6 -4.799 1.500 -8.959 1.00 0.00 N ATOM 92 CA ASN A 6 -5.658 1.055 -7.834 1.00 0.00 C ATOM 93 C ASN A 6 -5.145 2.019 -6.808 1.00 0.00 C ATOM 94 O ASN A 6 -4.258 1.707 -6.037 1.00 0.00 O ATOM 95 CB ASN A 6 -5.343 -0.405 -7.492 1.00 0.00 C ATOM 96 CG ASN A 6 -6.421 -1.277 -8.137 1.00 0.00 C ATOM 97 OD1 ASN A 6 -6.456 -1.542 -9.324 1.00 0.00 O ATOM 98 ND2 ASN A 6 -7.358 -1.756 -7.375 1.00 0.00 N ATOM 0 H ASN A 6 -3.826 1.201 -8.897 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.738 1.064 -7.978 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -4.356 -0.680 -7.863 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.329 -0.550 -6.412 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.095 -2.336 -7.776 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.357 -1.552 -6.376 1.00 0.00 H new ATOM 105 N TRP A 7 -5.730 3.184 -6.886 1.00 0.00 N ATOM 106 CA TRP A 7 -5.343 4.261 -5.955 1.00 0.00 C ATOM 107 C TRP A 7 -5.258 3.858 -4.487 1.00 0.00 C ATOM 108 O TRP A 7 -5.680 2.813 -4.039 1.00 0.00 O ATOM 109 CB TRP A 7 -6.338 5.460 -6.082 1.00 0.00 C ATOM 110 CG TRP A 7 -7.747 5.240 -5.578 1.00 0.00 C ATOM 111 CD1 TRP A 7 -8.109 4.777 -4.355 1.00 0.00 C ATOM 112 CD2 TRP A 7 -8.916 5.496 -6.242 1.00 0.00 C ATOM 113 NE1 TRP A 7 -9.402 4.730 -4.220 1.00 0.00 N ATOM 114 CE2 TRP A 7 -9.922 5.157 -5.342 1.00 0.00 C ATOM 115 CE3 TRP A 7 -9.239 5.983 -7.505 1.00 0.00 C ATOM 116 CZ2 TRP A 7 -11.253 5.301 -5.709 1.00 0.00 C ATOM 117 CZ3 TRP A 7 -10.574 6.129 -7.871 1.00 0.00 C ATOM 118 CH2 TRP A 7 -11.583 5.788 -6.973 1.00 0.00 C ATOM 0 H TRP A 7 -6.458 3.428 -7.557 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.331 4.534 -6.256 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.915 6.309 -5.545 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.395 5.743 -7.133 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.409 4.483 -3.587 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -9.914 4.419 -3.395 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -8.455 6.247 -8.200 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -12.035 5.035 -5.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -10.827 6.506 -8.851 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -12.619 5.901 -7.256 1.00 0.00 H new ATOM 129 N CYS A 8 -4.705 4.795 -3.797 1.00 0.00 N ATOM 130 CA CYS A 8 -4.483 4.698 -2.337 1.00 0.00 C ATOM 131 C CYS A 8 -5.608 5.516 -1.708 1.00 0.00 C ATOM 132 O CYS A 8 -5.978 5.335 -0.568 1.00 0.00 O ATOM 133 CB CYS A 8 -3.111 5.274 -2.117 1.00 0.00 C ATOM 134 SG CYS A 8 -2.625 6.358 -3.482 1.00 0.00 S ATOM 0 H CYS A 8 -4.380 5.672 -4.205 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.509 3.699 -1.902 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.095 5.834 -1.182 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.387 4.466 -2.017 1.00 0.00 H new ATOM 139 N GLY A 9 -6.137 6.436 -2.472 1.00 0.00 N ATOM 140 CA GLY A 9 -7.248 7.295 -1.972 1.00 0.00 C ATOM 141 C GLY A 9 -6.629 8.587 -1.478 1.00 0.00 C ATOM 142 O GLY A 9 -7.104 9.675 -1.727 1.00 0.00 O ATOM 0 H GLY A 9 -5.843 6.630 -3.429 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.968 7.493 -2.766 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.788 6.795 -1.168 1.00 0.00 H new ATOM 146 N LYS A 10 -5.567 8.369 -0.763 1.00 0.00 N ATOM 147 CA LYS A 10 -4.764 9.446 -0.147 1.00 0.00 C ATOM 148 C LYS A 10 -3.347 8.990 0.048 1.00 0.00 C ATOM 149 O LYS A 10 -2.970 7.895 -0.314 1.00 0.00 O ATOM 150 CB LYS A 10 -5.373 9.800 1.208 1.00 0.00 C ATOM 151 CG LYS A 10 -5.275 8.532 2.144 1.00 0.00 C ATOM 152 CD LYS A 10 -6.369 7.454 1.879 1.00 0.00 C ATOM 153 CE LYS A 10 -7.706 7.957 2.411 1.00 0.00 C ATOM 154 NZ LYS A 10 -7.703 7.774 3.887 1.00 0.00 N ATOM 0 H LYS A 10 -5.207 7.434 -0.573 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.766 10.318 -0.801 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.844 10.642 1.653 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.413 10.104 1.089 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.293 8.076 2.017 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.344 8.855 3.183 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.443 7.248 0.811 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.099 6.517 2.366 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.848 9.007 2.156 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.530 7.405 1.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.635 8.030 4.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.496 6.780 4.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.975 8.384 4.311 1.00 0.00 H new ATOM 168 N ASN A 11 -2.616 9.871 0.669 1.00 0.00 N ATOM 169 CA ASN A 11 -1.190 9.602 0.950 1.00 0.00 C ATOM 170 C ASN A 11 -1.047 8.575 2.098 1.00 0.00 C ATOM 171 O ASN A 11 -0.297 8.800 3.025 1.00 0.00 O ATOM 172 CB ASN A 11 -0.529 10.932 1.336 1.00 0.00 C ATOM 173 CG ASN A 11 0.993 10.818 1.252 1.00 0.00 C ATOM 174 OD1 ASN A 11 1.604 11.356 0.353 1.00 0.00 O ATOM 175 ND2 ASN A 11 1.673 10.150 2.132 1.00 0.00 N ATOM 0 H ASN A 11 -2.955 10.776 0.996 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.706 9.180 0.069 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.877 11.724 0.673 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.823 11.211 2.348 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.688 10.090 2.054 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.192 9.685 2.902 1.00 0.00 H new ATOM 182 N GLU A 12 -1.762 7.485 2.046 1.00 0.00 N ATOM 183 CA GLU A 12 -1.612 6.481 3.149 1.00 0.00 C ATOM 184 C GLU A 12 -0.881 5.213 2.692 1.00 0.00 C ATOM 185 O GLU A 12 0.160 4.902 3.238 1.00 0.00 O ATOM 186 CB GLU A 12 -3.004 6.139 3.669 1.00 0.00 C ATOM 187 CG GLU A 12 -3.508 7.326 4.542 1.00 0.00 C ATOM 188 CD GLU A 12 -4.985 7.163 4.898 1.00 0.00 C ATOM 189 OE1 GLU A 12 -5.540 6.099 4.681 1.00 0.00 O ATOM 190 OE2 GLU A 12 -5.576 8.121 5.372 1.00 0.00 O ATOM 0 H GLU A 12 -2.428 7.245 1.311 1.00 0.00 H new ATOM 0 HA GLU A 12 -1.000 6.916 3.939 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -3.687 5.963 2.838 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -2.974 5.222 4.257 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.916 7.386 5.455 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -3.362 8.263 4.005 1.00 0.00 H new ATOM 197 N ASP A 13 -1.409 4.526 1.712 1.00 0.00 N ATOM 198 CA ASP A 13 -0.732 3.277 1.237 1.00 0.00 C ATOM 199 C ASP A 13 -0.198 3.284 -0.197 1.00 0.00 C ATOM 200 O ASP A 13 -0.831 2.803 -1.113 1.00 0.00 O ATOM 201 CB ASP A 13 -1.715 2.079 1.408 1.00 0.00 C ATOM 202 CG ASP A 13 -1.342 1.391 2.707 1.00 0.00 C ATOM 203 OD1 ASP A 13 -1.803 1.884 3.718 1.00 0.00 O ATOM 204 OD2 ASP A 13 -0.601 0.425 2.579 1.00 0.00 O ATOM 0 H ASP A 13 -2.270 4.770 1.223 1.00 0.00 H new ATOM 0 HA ASP A 13 0.160 3.192 1.858 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.748 2.427 1.437 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -1.634 1.389 0.568 1.00 0.00 H new ATOM 209 N CYS A 14 0.975 3.826 -0.371 1.00 0.00 N ATOM 210 CA CYS A 14 1.601 3.884 -1.730 1.00 0.00 C ATOM 211 C CYS A 14 2.875 3.055 -1.711 1.00 0.00 C ATOM 212 O CYS A 14 3.570 2.997 -0.714 1.00 0.00 O ATOM 213 CB CYS A 14 1.934 5.342 -2.086 1.00 0.00 C ATOM 214 SG CYS A 14 0.786 6.163 -3.215 1.00 0.00 S ATOM 0 H CYS A 14 1.536 4.237 0.376 1.00 0.00 H new ATOM 0 HA CYS A 14 0.911 3.489 -2.476 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.980 5.919 -1.163 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.930 5.369 -2.529 1.00 0.00 H new ATOM 219 N CYS A 15 3.160 2.420 -2.814 1.00 0.00 N ATOM 220 CA CYS A 15 4.395 1.592 -2.866 1.00 0.00 C ATOM 221 C CYS A 15 5.399 2.561 -3.489 1.00 0.00 C ATOM 222 O CYS A 15 5.827 2.468 -4.627 1.00 0.00 O ATOM 223 CB CYS A 15 4.092 0.365 -3.728 1.00 0.00 C ATOM 224 SG CYS A 15 4.790 -1.165 -3.069 1.00 0.00 S ATOM 0 H CYS A 15 2.602 2.438 -3.667 1.00 0.00 H new ATOM 0 HA CYS A 15 4.770 1.200 -1.921 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.012 0.253 -3.820 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.482 0.530 -4.732 1.00 0.00 H new ATOM 229 N CYS A 16 5.686 3.499 -2.622 1.00 0.00 N ATOM 230 CA CYS A 16 6.637 4.602 -2.934 1.00 0.00 C ATOM 231 C CYS A 16 7.899 4.244 -3.739 1.00 0.00 C ATOM 232 O CYS A 16 8.494 3.194 -3.604 1.00 0.00 O ATOM 233 CB CYS A 16 7.023 5.287 -1.588 1.00 0.00 C ATOM 234 SG CYS A 16 7.234 4.346 -0.057 1.00 0.00 S ATOM 0 H CYS A 16 5.287 3.544 -1.684 1.00 0.00 H new ATOM 0 HA CYS A 16 6.104 5.264 -3.616 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.960 5.817 -1.763 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.262 6.042 -1.390 1.00 0.00 H new ATOM 239 N PRO A 17 8.277 5.186 -4.565 1.00 0.00 N ATOM 240 CA PRO A 17 7.899 6.621 -4.506 1.00 0.00 C ATOM 241 C PRO A 17 6.698 6.957 -5.379 1.00 0.00 C ATOM 242 O PRO A 17 6.721 6.875 -6.588 1.00 0.00 O ATOM 243 CB PRO A 17 9.175 7.311 -4.895 1.00 0.00 C ATOM 244 CG PRO A 17 9.592 6.456 -6.125 1.00 0.00 C ATOM 245 CD PRO A 17 9.184 4.998 -5.731 1.00 0.00 C ATOM 0 HA PRO A 17 7.545 6.942 -3.526 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.019 8.359 -5.152 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.920 7.285 -4.100 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.080 6.783 -7.030 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.662 6.532 -6.319 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.680 4.488 -6.552 1.00 0.00 H new ATOM 0 HD3 PRO A 17 10.054 4.396 -5.468 1.00 0.00 H new ATOM 253 N MET A 18 5.647 7.322 -4.700 1.00 0.00 N ATOM 254 CA MET A 18 4.367 7.687 -5.346 1.00 0.00 C ATOM 255 C MET A 18 3.610 8.476 -4.298 1.00 0.00 C ATOM 256 O MET A 18 3.964 8.431 -3.134 1.00 0.00 O ATOM 257 CB MET A 18 3.701 6.382 -5.700 1.00 0.00 C ATOM 258 CG MET A 18 2.837 6.520 -6.932 1.00 0.00 C ATOM 259 SD MET A 18 2.026 5.056 -7.615 1.00 0.00 S ATOM 260 CE MET A 18 3.224 3.868 -6.988 1.00 0.00 C ATOM 0 H MET A 18 5.629 7.383 -3.682 1.00 0.00 H new ATOM 0 HA MET A 18 4.445 8.287 -6.253 1.00 0.00 H new ATOM 0 HB2 MET A 18 4.460 5.619 -5.870 1.00 0.00 H new ATOM 0 HB3 MET A 18 3.091 6.044 -4.862 1.00 0.00 H new ATOM 0 HG2 MET A 18 2.059 7.249 -6.706 1.00 0.00 H new ATOM 0 HG3 MET A 18 3.457 6.948 -7.720 1.00 0.00 H new ATOM 0 HE1 MET A 18 2.991 2.877 -7.377 1.00 0.00 H new ATOM 0 HE2 MET A 18 4.225 4.158 -7.308 1.00 0.00 H new ATOM 0 HE3 MET A 18 3.182 3.849 -5.899 1.00 0.00 H new ATOM 270 N LYS A 19 2.610 9.172 -4.730 1.00 0.00 N ATOM 271 CA LYS A 19 1.784 9.975 -3.762 1.00 0.00 C ATOM 272 C LYS A 19 0.362 9.744 -4.229 1.00 0.00 C ATOM 273 O LYS A 19 0.218 9.373 -5.376 1.00 0.00 O ATOM 274 CB LYS A 19 2.164 11.448 -3.884 1.00 0.00 C ATOM 275 CG LYS A 19 1.923 12.210 -2.559 1.00 0.00 C ATOM 276 CD LYS A 19 0.526 12.894 -2.419 1.00 0.00 C ATOM 277 CE LYS A 19 0.557 13.804 -1.151 1.00 0.00 C ATOM 278 NZ LYS A 19 1.719 14.749 -1.227 1.00 0.00 N ATOM 0 H LYS A 19 2.317 9.230 -5.705 1.00 0.00 H new ATOM 0 HA LYS A 19 1.927 9.693 -2.719 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.213 11.531 -4.167 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.581 11.910 -4.681 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.051 11.513 -1.731 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.694 12.974 -2.454 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.301 13.485 -3.307 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.259 12.143 -2.329 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.374 14.365 -1.073 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.635 13.190 -0.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.595 15.508 -0.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.600 14.233 -1.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.769 15.162 -2.180 1.00 0.00 H new ATOM 292 N CYS A 20 -0.669 9.944 -3.445 1.00 0.00 N ATOM 293 CA CYS A 20 -1.982 9.674 -4.077 1.00 0.00 C ATOM 294 C CYS A 20 -2.385 10.977 -4.761 1.00 0.00 C ATOM 295 O CYS A 20 -2.221 12.044 -4.194 1.00 0.00 O ATOM 296 CB CYS A 20 -2.924 9.259 -2.981 1.00 0.00 C ATOM 297 SG CYS A 20 -3.966 7.873 -3.483 1.00 0.00 S ATOM 0 H CYS A 20 -0.663 10.257 -2.474 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.977 8.876 -4.819 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.352 8.982 -2.095 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.553 10.105 -2.702 1.00 0.00 H new ATOM 302 N ILE A 21 -2.887 10.828 -5.953 1.00 0.00 N ATOM 303 CA ILE A 21 -3.331 11.976 -6.780 1.00 0.00 C ATOM 304 C ILE A 21 -4.838 12.057 -6.771 1.00 0.00 C ATOM 305 O ILE A 21 -5.530 11.109 -6.487 1.00 0.00 O ATOM 306 CB ILE A 21 -2.821 11.771 -8.219 1.00 0.00 C ATOM 307 CG1 ILE A 21 -1.326 11.932 -8.350 1.00 0.00 C ATOM 308 CG2 ILE A 21 -3.447 12.687 -9.264 1.00 0.00 C ATOM 309 CD1 ILE A 21 -0.782 13.234 -7.787 1.00 0.00 C ATOM 0 H ILE A 21 -3.011 9.921 -6.402 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.930 12.906 -6.376 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.125 10.743 -8.417 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.838 11.099 -7.844 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.057 11.866 -9.404 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.023 12.465 -10.243 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.525 12.526 -9.290 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.242 13.726 -9.007 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.299 13.266 -7.923 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.238 14.075 -8.309 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.016 13.297 -6.724 1.00 0.00 H new ATOM 321 N TYR A 22 -5.266 13.226 -7.119 1.00 0.00 N ATOM 322 CA TYR A 22 -6.706 13.578 -7.182 1.00 0.00 C ATOM 323 C TYR A 22 -7.042 13.974 -8.627 1.00 0.00 C ATOM 324 O TYR A 22 -7.785 13.274 -9.292 1.00 0.00 O ATOM 325 CB TYR A 22 -6.824 14.693 -6.132 1.00 0.00 C ATOM 326 CG TYR A 22 -6.364 14.068 -4.801 1.00 0.00 C ATOM 327 CD1 TYR A 22 -7.185 13.222 -4.085 1.00 0.00 C ATOM 328 CD2 TYR A 22 -5.096 14.326 -4.321 1.00 0.00 C ATOM 329 CE1 TYR A 22 -6.747 12.638 -2.913 1.00 0.00 C ATOM 330 CE2 TYR A 22 -4.664 13.745 -3.155 1.00 0.00 C ATOM 331 CZ TYR A 22 -5.477 12.904 -2.443 1.00 0.00 C ATOM 332 OH TYR A 22 -5.007 12.360 -1.268 1.00 0.00 O ATOM 0 H TYR A 22 -4.645 13.993 -7.376 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.421 12.787 -6.954 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.202 15.548 -6.398 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.850 15.055 -6.060 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.182 13.014 -4.445 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.440 14.989 -4.866 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.398 11.973 -2.364 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.668 13.954 -2.794 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.090 12.667 -1.109 1.00 0.00 H new ATOM 342 N ALA A 23 -6.444 15.079 -9.013 1.00 0.00 N ATOM 343 CA ALA A 23 -6.526 15.770 -10.347 1.00 0.00 C ATOM 344 C ALA A 23 -7.080 17.177 -10.082 1.00 0.00 C ATOM 345 O ALA A 23 -6.322 18.025 -9.659 1.00 0.00 O ATOM 346 CB ALA A 23 -7.463 15.001 -11.337 1.00 0.00 C ATOM 0 H ALA A 23 -5.830 15.584 -8.374 1.00 0.00 H new ATOM 0 HA ALA A 23 -5.541 15.807 -10.812 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -7.498 15.529 -12.290 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.078 13.994 -11.495 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.467 14.944 -10.917 1.00 0.00 H new ATOM 352 N TRP A 24 -8.346 17.394 -10.315 1.00 0.00 N ATOM 353 CA TRP A 24 -8.969 18.736 -10.081 1.00 0.00 C ATOM 354 C TRP A 24 -10.074 18.501 -9.032 1.00 0.00 C ATOM 355 O TRP A 24 -10.116 19.131 -7.993 1.00 0.00 O ATOM 356 CB TRP A 24 -9.524 19.272 -11.464 1.00 0.00 C ATOM 357 CG TRP A 24 -11.042 19.487 -11.427 1.00 0.00 C ATOM 358 CD1 TRP A 24 -12.026 18.737 -12.029 1.00 0.00 C ATOM 359 CD2 TRP A 24 -11.703 20.470 -10.735 1.00 0.00 C ATOM 360 NE1 TRP A 24 -13.217 19.196 -11.746 1.00 0.00 N ATOM 361 CE2 TRP A 24 -13.053 20.236 -10.968 1.00 0.00 C ATOM 362 CE3 TRP A 24 -11.305 21.536 -9.930 1.00 0.00 C ATOM 363 CZ2 TRP A 24 -14.007 21.061 -10.393 1.00 0.00 C ATOM 364 CZ3 TRP A 24 -12.265 22.370 -9.356 1.00 0.00 C ATOM 365 CH2 TRP A 24 -13.617 22.131 -9.588 1.00 0.00 C ATOM 0 H TRP A 24 -8.991 16.685 -10.665 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.276 19.491 -9.710 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -9.030 20.211 -11.714 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -9.277 18.562 -12.254 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -11.838 17.878 -12.656 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -14.106 18.816 -12.070 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.255 21.716 -9.751 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -15.056 20.875 -10.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -11.960 23.198 -8.734 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -14.363 22.774 -9.145 1.00 0.00 H new ATOM 376 N TYR A 25 -10.945 17.580 -9.357 1.00 0.00 N ATOM 377 CA TYR A 25 -12.076 17.226 -8.440 1.00 0.00 C ATOM 378 C TYR A 25 -11.376 16.530 -7.230 1.00 0.00 C ATOM 379 O TYR A 25 -10.232 16.134 -7.360 1.00 0.00 O ATOM 380 CB TYR A 25 -13.038 16.216 -9.144 1.00 0.00 C ATOM 381 CG TYR A 25 -12.294 14.867 -9.287 1.00 0.00 C ATOM 382 CD1 TYR A 25 -11.310 14.671 -10.241 1.00 0.00 C ATOM 383 CD2 TYR A 25 -12.581 13.832 -8.415 1.00 0.00 C ATOM 384 CE1 TYR A 25 -10.634 13.473 -10.312 1.00 0.00 C ATOM 385 CE2 TYR A 25 -11.901 12.637 -8.493 1.00 0.00 C ATOM 386 CZ TYR A 25 -10.922 12.453 -9.439 1.00 0.00 C ATOM 387 OH TYR A 25 -10.214 11.273 -9.505 1.00 0.00 O ATOM 0 H TYR A 25 -10.922 17.051 -10.229 1.00 0.00 H new ATOM 0 HA TYR A 25 -12.670 18.092 -8.149 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -13.950 16.088 -8.560 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -13.336 16.592 -10.123 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -11.071 15.463 -10.935 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -13.347 13.963 -7.665 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.869 13.334 -11.062 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.139 11.839 -7.806 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.253 11.467 -9.498 1.00 0.00 H new ATOM 397 N ASN A 26 -12.028 16.368 -6.104 1.00 0.00 N ATOM 398 CA ASN A 26 -11.330 15.691 -4.954 1.00 0.00 C ATOM 399 C ASN A 26 -12.245 14.703 -4.224 1.00 0.00 C ATOM 400 O ASN A 26 -12.685 14.929 -3.111 1.00 0.00 O ATOM 401 CB ASN A 26 -10.819 16.731 -3.935 1.00 0.00 C ATOM 402 CG ASN A 26 -9.913 15.967 -2.953 1.00 0.00 C ATOM 403 OD1 ASN A 26 -8.734 15.794 -3.179 1.00 0.00 O ATOM 404 ND2 ASN A 26 -10.399 15.475 -1.853 1.00 0.00 N ATOM 0 H ASN A 26 -12.988 16.665 -5.928 1.00 0.00 H new ATOM 0 HA ASN A 26 -10.492 15.141 -5.383 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -10.266 17.526 -4.435 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -11.650 17.202 -3.411 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -9.793 14.963 -1.212 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.386 15.601 -1.630 1.00 0.00 H new ATOM 411 N GLN A 27 -12.501 13.623 -4.900 1.00 0.00 N ATOM 412 CA GLN A 27 -13.375 12.561 -4.321 1.00 0.00 C ATOM 413 C GLN A 27 -12.480 11.390 -3.911 1.00 0.00 C ATOM 414 O GLN A 27 -12.581 10.892 -2.806 1.00 0.00 O ATOM 415 CB GLN A 27 -14.416 12.142 -5.395 1.00 0.00 C ATOM 416 CG GLN A 27 -15.652 13.104 -5.390 1.00 0.00 C ATOM 417 CD GLN A 27 -15.285 14.600 -5.433 1.00 0.00 C ATOM 418 OE1 GLN A 27 -14.667 15.102 -6.349 1.00 0.00 O ATOM 419 NE2 GLN A 27 -15.647 15.371 -4.452 1.00 0.00 N ATOM 0 H GLN A 27 -12.142 13.425 -5.834 1.00 0.00 H new ATOM 0 HA GLN A 27 -13.917 12.911 -3.443 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.950 12.150 -6.380 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -14.746 11.120 -5.207 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -16.284 12.871 -6.247 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -16.245 12.912 -4.496 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -16.168 14.984 -3.665 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -15.410 16.363 -4.469 1.00 0.00 H new ATOM 428 N GLN A 28 -11.628 10.972 -4.808 1.00 0.00 N ATOM 429 CA GLN A 28 -10.712 9.837 -4.498 1.00 0.00 C ATOM 430 C GLN A 28 -9.276 10.175 -4.837 1.00 0.00 C ATOM 431 O GLN A 28 -8.999 11.226 -5.377 1.00 0.00 O ATOM 432 CB GLN A 28 -11.215 8.598 -5.275 1.00 0.00 C ATOM 433 CG GLN A 28 -12.500 8.084 -4.569 1.00 0.00 C ATOM 434 CD GLN A 28 -12.114 7.612 -3.161 1.00 0.00 C ATOM 435 OE1 GLN A 28 -12.466 8.312 -2.126 1.00 0.00 O flip ATOM 436 NE2 GLN A 28 -11.473 6.599 -2.979 1.00 0.00 N flip ATOM 0 H GLN A 28 -11.527 11.368 -5.743 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.722 9.627 -3.428 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -11.427 8.858 -6.312 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.451 7.821 -5.291 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -13.247 8.876 -4.514 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.945 7.266 -5.136 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -11.183 6.029 -3.774 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -11.224 6.316 -2.031 1.00 0.00 H new ATOM 445 N GLY A 29 -8.420 9.244 -4.508 1.00 0.00 N ATOM 446 CA GLY A 29 -6.961 9.436 -4.762 1.00 0.00 C ATOM 447 C GLY A 29 -6.407 8.618 -5.923 1.00 0.00 C ATOM 448 O GLY A 29 -7.153 8.084 -6.717 1.00 0.00 O ATOM 0 H GLY A 29 -8.669 8.356 -4.073 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.775 10.492 -4.957 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.411 9.178 -3.857 1.00 0.00 H new ATOM 452 N SER A 30 -5.102 8.541 -6.005 1.00 0.00 N ATOM 453 CA SER A 30 -4.438 7.764 -7.101 1.00 0.00 C ATOM 454 C SER A 30 -2.936 7.753 -6.983 1.00 0.00 C ATOM 455 O SER A 30 -2.312 8.673 -7.472 1.00 0.00 O ATOM 456 CB SER A 30 -4.844 8.360 -8.475 1.00 0.00 C ATOM 457 OG SER A 30 -3.938 7.825 -9.448 1.00 0.00 O ATOM 0 H SER A 30 -4.459 8.989 -5.352 1.00 0.00 H new ATOM 0 HA SER A 30 -4.775 6.731 -7.014 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.873 8.097 -8.721 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.789 9.448 -8.455 1.00 0.00 H new ATOM 0 HG SER A 30 -4.163 8.178 -10.334 1.00 0.00 H new ATOM 463 N CYS A 31 -2.395 6.747 -6.350 1.00 0.00 N ATOM 464 CA CYS A 31 -0.925 6.635 -6.185 1.00 0.00 C ATOM 465 C CYS A 31 -0.309 6.977 -7.548 1.00 0.00 C ATOM 466 O CYS A 31 -0.407 6.160 -8.425 1.00 0.00 O ATOM 467 CB CYS A 31 -0.591 5.195 -5.766 1.00 0.00 C ATOM 468 SG CYS A 31 0.988 5.061 -4.898 1.00 0.00 S ATOM 0 H CYS A 31 -2.927 5.983 -5.933 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.534 7.307 -5.421 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.386 4.816 -5.124 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.567 4.561 -6.652 1.00 0.00 H new ATOM 473 N GLN A 32 0.281 8.122 -7.735 1.00 0.00 N ATOM 474 CA GLN A 32 0.895 8.513 -9.032 1.00 0.00 C ATOM 475 C GLN A 32 2.284 8.872 -8.629 1.00 0.00 C ATOM 476 O GLN A 32 2.524 9.324 -7.522 1.00 0.00 O ATOM 477 CB GLN A 32 0.160 9.701 -9.575 1.00 0.00 C ATOM 478 CG GLN A 32 0.594 10.180 -10.972 1.00 0.00 C ATOM 479 CD GLN A 32 0.271 9.134 -12.036 1.00 0.00 C ATOM 480 OE1 GLN A 32 1.079 8.295 -12.381 1.00 0.00 O ATOM 481 NE2 GLN A 32 -0.905 9.136 -12.586 1.00 0.00 N ATOM 0 H GLN A 32 0.366 8.833 -7.009 1.00 0.00 H new ATOM 0 HA GLN A 32 0.866 7.747 -9.807 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.903 9.462 -9.608 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.279 10.528 -8.875 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.089 11.116 -11.212 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.664 10.386 -10.973 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.596 9.833 -12.309 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.138 8.441 -13.295 1.00 0.00 H new ATOM 490 N THR A 33 3.182 8.691 -9.537 1.00 0.00 N ATOM 491 CA THR A 33 4.574 9.009 -9.190 1.00 0.00 C ATOM 492 C THR A 33 4.904 10.462 -9.241 1.00 0.00 C ATOM 493 O THR A 33 5.797 10.896 -9.940 1.00 0.00 O ATOM 494 CB THR A 33 5.494 8.240 -10.150 1.00 0.00 C ATOM 495 OG1 THR A 33 4.661 7.557 -11.089 1.00 0.00 O ATOM 496 CG2 THR A 33 6.171 7.222 -9.333 1.00 0.00 C ATOM 0 H THR A 33 3.019 8.345 -10.483 1.00 0.00 H new ATOM 0 HA THR A 33 4.721 8.710 -8.152 1.00 0.00 H new ATOM 0 HB THR A 33 6.199 8.895 -10.662 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.220 7.056 -11.719 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.843 6.639 -9.962 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.744 7.710 -8.545 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.428 6.562 -8.886 1.00 0.00 H new ATOM 504 N THR A 34 4.176 11.221 -8.486 1.00 0.00 N ATOM 505 CA THR A 34 4.484 12.650 -8.509 1.00 0.00 C ATOM 506 C THR A 34 4.358 13.263 -7.162 1.00 0.00 C ATOM 507 O THR A 34 3.964 12.553 -6.261 1.00 0.00 O ATOM 508 CB THR A 34 3.566 13.275 -9.576 1.00 0.00 C ATOM 509 OG1 THR A 34 3.774 14.674 -9.472 1.00 0.00 O ATOM 510 CG2 THR A 34 2.127 13.076 -9.218 1.00 0.00 C ATOM 0 H THR A 34 3.412 10.923 -7.879 1.00 0.00 H new ATOM 0 HA THR A 34 5.524 12.835 -8.777 1.00 0.00 H new ATOM 0 HB THR A 34 3.779 12.840 -10.553 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.216 15.138 -10.131 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.496 13.525 -9.985 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.913 12.009 -9.151 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.922 13.548 -8.257 1.00 0.00 H new ATOM 518 N ILE A 35 4.717 14.525 -7.132 1.00 0.00 N ATOM 519 CA ILE A 35 4.750 15.484 -5.983 1.00 0.00 C ATOM 520 C ILE A 35 5.822 14.962 -5.000 1.00 0.00 C ATOM 521 O ILE A 35 6.626 15.720 -4.502 1.00 0.00 O ATOM 522 CB ILE A 35 3.282 15.591 -5.376 1.00 0.00 C ATOM 523 CG1 ILE A 35 3.161 17.000 -4.715 1.00 0.00 C ATOM 524 CG2 ILE A 35 2.983 14.559 -4.305 1.00 0.00 C ATOM 525 CD1 ILE A 35 1.723 17.277 -4.236 1.00 0.00 C ATOM 0 H ILE A 35 5.032 14.982 -7.988 1.00 0.00 H new ATOM 0 HA ILE A 35 5.029 16.500 -6.262 1.00 0.00 H new ATOM 0 HB ILE A 35 2.577 15.422 -6.190 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.846 17.067 -3.870 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.461 17.766 -5.430 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.965 14.697 -3.941 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.086 13.558 -4.725 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.683 14.679 -3.478 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.675 18.266 -3.781 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.042 17.235 -5.086 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.433 16.526 -3.502 1.00 0.00 H new ATOM 537 N THR A 36 5.807 13.689 -4.738 1.00 0.00 N ATOM 538 CA THR A 36 6.782 13.021 -3.828 1.00 0.00 C ATOM 539 C THR A 36 7.005 11.629 -4.430 1.00 0.00 C ATOM 540 O THR A 36 7.287 10.672 -3.734 1.00 0.00 O ATOM 541 CB THR A 36 6.206 12.883 -2.408 1.00 0.00 C ATOM 542 OG1 THR A 36 4.894 12.383 -2.589 1.00 0.00 O ATOM 543 CG2 THR A 36 6.010 14.244 -1.752 1.00 0.00 C ATOM 0 H THR A 36 5.122 13.049 -5.139 1.00 0.00 H new ATOM 0 HA THR A 36 7.704 13.596 -3.745 1.00 0.00 H new ATOM 0 HB THR A 36 6.871 12.268 -1.802 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.522 12.118 -1.722 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.602 14.110 -0.750 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.969 14.758 -1.687 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.319 14.839 -2.349 1.00 0.00 H new ATOM 551 N GLY A 37 6.863 11.543 -5.728 1.00 0.00 N ATOM 552 CA GLY A 37 7.060 10.232 -6.411 1.00 0.00 C ATOM 553 C GLY A 37 8.262 10.334 -7.318 1.00 0.00 C ATOM 554 O GLY A 37 8.347 9.688 -8.340 1.00 0.00 O ATOM 0 H GLY A 37 6.620 12.321 -6.341 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.208 9.441 -5.675 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.173 9.969 -6.987 1.00 0.00 H new ATOM 558 N LEU A 38 9.156 11.173 -6.881 1.00 0.00 N ATOM 559 CA LEU A 38 10.414 11.413 -7.637 1.00 0.00 C ATOM 560 C LEU A 38 11.565 11.623 -6.657 1.00 0.00 C ATOM 561 O LEU A 38 12.384 10.758 -6.421 1.00 0.00 O ATOM 562 CB LEU A 38 10.165 12.651 -8.543 1.00 0.00 C ATOM 563 CG LEU A 38 11.485 13.226 -9.151 1.00 0.00 C ATOM 564 CD1 LEU A 38 12.145 12.187 -10.084 1.00 0.00 C ATOM 565 CD2 LEU A 38 11.156 14.494 -9.957 1.00 0.00 C ATOM 0 H LEU A 38 9.067 11.711 -6.019 1.00 0.00 H new ATOM 0 HA LEU A 38 10.691 10.563 -8.261 1.00 0.00 H new ATOM 0 HB2 LEU A 38 9.487 12.375 -9.351 1.00 0.00 H new ATOM 0 HB3 LEU A 38 9.668 13.428 -7.962 1.00 0.00 H new ATOM 0 HG LEU A 38 12.176 13.463 -8.342 1.00 0.00 H new ATOM 0 HD11 LEU A 38 13.063 12.602 -10.500 1.00 0.00 H new ATOM 0 HD12 LEU A 38 12.379 11.286 -9.517 1.00 0.00 H new ATOM 0 HD13 LEU A 38 11.460 11.939 -10.895 1.00 0.00 H new ATOM 0 HD21 LEU A 38 12.072 14.901 -10.385 1.00 0.00 H new ATOM 0 HD22 LEU A 38 10.461 14.245 -10.759 1.00 0.00 H new ATOM 0 HD23 LEU A 38 10.702 15.235 -9.300 1.00 0.00 H new ATOM 577 N PHE A 39 11.588 12.787 -6.072 1.00 0.00 N ATOM 578 CA PHE A 39 12.673 13.131 -5.095 1.00 0.00 C ATOM 579 C PHE A 39 12.288 12.745 -3.669 1.00 0.00 C ATOM 580 O PHE A 39 12.498 13.469 -2.715 1.00 0.00 O ATOM 581 CB PHE A 39 12.949 14.661 -5.224 1.00 0.00 C ATOM 582 CG PHE A 39 11.622 15.431 -5.383 1.00 0.00 C ATOM 583 CD1 PHE A 39 10.695 15.499 -4.358 1.00 0.00 C ATOM 584 CD2 PHE A 39 11.336 16.060 -6.581 1.00 0.00 C ATOM 585 CE1 PHE A 39 9.512 16.179 -4.529 1.00 0.00 C ATOM 586 CE2 PHE A 39 10.151 16.742 -6.754 1.00 0.00 C ATOM 587 CZ PHE A 39 9.236 16.802 -5.726 1.00 0.00 C ATOM 0 H PHE A 39 10.900 13.524 -6.226 1.00 0.00 H new ATOM 0 HA PHE A 39 13.577 12.566 -5.322 1.00 0.00 H new ATOM 0 HB2 PHE A 39 13.481 15.017 -4.342 1.00 0.00 H new ATOM 0 HB3 PHE A 39 13.593 14.850 -6.083 1.00 0.00 H new ATOM 0 HD1 PHE A 39 10.902 15.014 -3.416 1.00 0.00 H new ATOM 0 HD2 PHE A 39 12.050 16.016 -7.390 1.00 0.00 H new ATOM 0 HE1 PHE A 39 8.796 16.225 -3.721 1.00 0.00 H new ATOM 0 HE2 PHE A 39 9.940 17.229 -7.695 1.00 0.00 H new ATOM 0 HZ PHE A 39 8.306 17.335 -5.858 1.00 0.00 H new ATOM 597 N LYS A 40 11.724 11.573 -3.584 1.00 0.00 N ATOM 598 CA LYS A 40 11.275 11.006 -2.281 1.00 0.00 C ATOM 599 C LYS A 40 11.758 9.566 -2.342 1.00 0.00 C ATOM 600 O LYS A 40 11.498 8.907 -3.329 1.00 0.00 O ATOM 601 CB LYS A 40 9.727 11.064 -2.190 1.00 0.00 C ATOM 602 CG LYS A 40 9.164 10.521 -0.824 1.00 0.00 C ATOM 603 CD LYS A 40 8.900 8.982 -0.919 1.00 0.00 C ATOM 604 CE LYS A 40 8.378 8.397 0.425 1.00 0.00 C ATOM 605 NZ LYS A 40 9.401 8.563 1.497 1.00 0.00 N ATOM 0 H LYS A 40 11.551 10.968 -4.386 1.00 0.00 H new ATOM 0 HA LYS A 40 11.659 11.543 -1.413 1.00 0.00 H new ATOM 0 HB2 LYS A 40 9.400 12.095 -2.326 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.300 10.484 -3.008 1.00 0.00 H new ATOM 0 HG2 LYS A 40 9.874 10.726 -0.023 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.240 11.041 -0.572 1.00 0.00 H new ATOM 0 HD2 LYS A 40 8.172 8.787 -1.707 1.00 0.00 H new ATOM 0 HD3 LYS A 40 9.821 8.473 -1.203 1.00 0.00 H new ATOM 0 HE2 LYS A 40 7.455 8.900 0.714 1.00 0.00 H new ATOM 0 HE3 LYS A 40 8.140 7.341 0.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.158 7.957 2.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 10.336 8.292 1.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.424 9.556 1.804 1.00 0.00 H new ATOM 619 N LYS A 41 12.430 9.107 -1.322 1.00 0.00 N ATOM 620 CA LYS A 41 12.910 7.695 -1.347 1.00 0.00 C ATOM 621 C LYS A 41 11.919 6.945 -0.455 1.00 0.00 C ATOM 622 O LYS A 41 11.262 7.543 0.382 1.00 0.00 O ATOM 623 CB LYS A 41 14.359 7.557 -0.755 1.00 0.00 C ATOM 624 CG LYS A 41 15.476 8.015 -1.757 1.00 0.00 C ATOM 625 CD LYS A 41 15.677 9.557 -1.768 1.00 0.00 C ATOM 626 CE LYS A 41 16.821 9.974 -2.758 1.00 0.00 C ATOM 627 NZ LYS A 41 18.130 9.318 -2.410 1.00 0.00 N ATOM 0 H LYS A 41 12.665 9.639 -0.484 1.00 0.00 H new ATOM 0 HA LYS A 41 12.960 7.311 -2.366 1.00 0.00 H new ATOM 0 HB2 LYS A 41 14.431 8.150 0.157 1.00 0.00 H new ATOM 0 HB3 LYS A 41 14.534 6.518 -0.475 1.00 0.00 H new ATOM 0 HG2 LYS A 41 16.416 7.532 -1.492 1.00 0.00 H new ATOM 0 HG3 LYS A 41 15.217 7.679 -2.761 1.00 0.00 H new ATOM 0 HD2 LYS A 41 14.746 10.045 -2.057 1.00 0.00 H new ATOM 0 HD3 LYS A 41 15.919 9.902 -0.763 1.00 0.00 H new ATOM 0 HE2 LYS A 41 16.538 9.703 -3.775 1.00 0.00 H new ATOM 0 HE3 LYS A 41 16.941 11.057 -2.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 18.897 9.767 -2.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 18.313 9.427 -1.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 18.085 8.306 -2.647 1.00 0.00 H new ATOM 641 N CYS A 42 11.855 5.666 -0.664 1.00 0.00 N ATOM 642 CA CYS A 42 10.943 4.775 0.099 1.00 0.00 C ATOM 643 C CYS A 42 11.867 3.893 0.940 1.00 0.00 C ATOM 644 O CYS A 42 11.539 3.743 2.105 1.00 0.00 O ATOM 645 CB CYS A 42 10.124 3.975 -0.935 1.00 0.00 C ATOM 646 SG CYS A 42 8.687 2.997 -0.433 1.00 0.00 S ATOM 647 OXT CYS A 42 12.844 3.431 0.362 1.00 0.00 O ATOM 0 H CYS A 42 12.420 5.181 -1.361 1.00 0.00 H new ATOM 0 HA CYS A 42 10.235 5.286 0.752 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.780 4.685 -1.687 1.00 0.00 H new ATOM 0 HB3 CYS A 42 10.815 3.294 -1.432 1.00 0.00 H new TER 652 CYS A 42