USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=12 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 HE2:sc= -0.255 K(o=0.78,f=-2.1!) USER MOD Set 1.2: A 44 THR OG1 : rot 53:sc= 1.03 USER MOD Set 2.1: A 9 THR OG1 : rot 47:sc= 1.99 USER MOD Set 2.2: A 26 LYS NZ :NH3+ -138:sc= 1.23 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 24:sc= 0.205 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= -0.135 USER MOD Single : A 16 ASN : amide:sc= -1.24 K(o=-1.2,f=-9.8!) USER MOD Single : A 17 LYS NZ :NH3+ -175:sc= 1.08 (180deg=0.832) USER MOD Single : A 18 LYS NZ :NH3+ -171:sc=-0.00327 (180deg=-0.0791) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -160:sc= 1.34 (180deg=0.536) USER MOD Single : A 30 SER OG : rot 180:sc= -1.63! USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -162:sc= 1.74 (180deg=1.07) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 -7.056 8.333 -8.647 1.00 0.00 N ATOM 14 CA THR A 2 -6.231 7.745 -7.606 1.00 0.00 C ATOM 15 C THR A 2 -6.224 6.229 -7.738 1.00 0.00 C ATOM 16 O THR A 2 -7.252 5.572 -7.575 1.00 0.00 O ATOM 17 CB THR A 2 -6.742 8.132 -6.203 1.00 0.00 C ATOM 18 OG1 THR A 2 -6.960 9.549 -6.138 1.00 0.00 O ATOM 19 CG2 THR A 2 -5.747 7.721 -5.127 1.00 0.00 C ATOM 0 HA THR A 2 -5.219 8.130 -7.726 1.00 0.00 H new ATOM 0 HB THR A 2 -7.680 7.607 -6.026 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.118 9.897 -7.040 1.00 0.00 H new ATOM 0 HG21 THR A 2 -6.132 8.006 -4.148 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.601 6.641 -5.160 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.795 8.221 -5.302 1.00 0.00 H new ATOM 27 N CYS A 3 -5.064 5.685 -8.051 1.00 0.00 N ATOM 28 CA CYS A 3 -4.913 4.255 -8.225 1.00 0.00 C ATOM 29 C CYS A 3 -4.422 3.603 -6.941 1.00 0.00 C ATOM 30 O CYS A 3 -3.569 4.153 -6.242 1.00 0.00 O ATOM 31 CB CYS A 3 -3.965 3.974 -9.392 1.00 0.00 C ATOM 32 SG CYS A 3 -4.703 4.311 -11.022 1.00 0.00 S ATOM 0 H CYS A 3 -4.206 6.218 -8.191 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.885 3.820 -8.458 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.067 4.581 -9.275 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.651 2.931 -9.352 1.00 0.00 H new ATOM 37 N LYS A 4 -4.978 2.441 -6.630 1.00 0.00 N ATOM 38 CA LYS A 4 -4.618 1.715 -5.424 1.00 0.00 C ATOM 39 C LYS A 4 -4.357 0.249 -5.742 1.00 0.00 C ATOM 40 O LYS A 4 -5.153 -0.390 -6.427 1.00 0.00 O ATOM 41 CB LYS A 4 -5.752 1.825 -4.403 1.00 0.00 C ATOM 42 CG LYS A 4 -5.383 1.352 -3.005 1.00 0.00 C ATOM 43 CD LYS A 4 -6.614 1.229 -2.117 1.00 0.00 C ATOM 44 CE LYS A 4 -7.454 2.500 -2.139 1.00 0.00 C ATOM 45 NZ LYS A 4 -8.748 2.328 -1.422 1.00 0.00 N ATOM 0 H LYS A 4 -5.685 1.979 -7.202 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.708 2.150 -5.011 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.077 2.864 -4.349 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.603 1.243 -4.758 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.879 0.387 -3.067 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.678 2.052 -2.557 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.220 0.386 -2.450 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.305 1.015 -1.094 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.892 3.314 -1.681 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.648 2.788 -3.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.288 3.216 -1.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.297 1.569 -1.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.564 2.078 -0.429 1.00 0.00 H new ATOM 59 N ALA A 5 -3.248 -0.262 -5.236 1.00 0.00 N ATOM 60 CA ALA A 5 -2.854 -1.649 -5.443 1.00 0.00 C ATOM 61 C ALA A 5 -1.728 -1.997 -4.486 1.00 0.00 C ATOM 62 O ALA A 5 -0.896 -1.143 -4.180 1.00 0.00 O ATOM 63 CB ALA A 5 -2.414 -1.879 -6.882 1.00 0.00 C ATOM 0 H ALA A 5 -2.592 0.273 -4.668 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.711 -2.294 -5.248 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.125 -2.922 -7.012 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.238 -1.644 -7.556 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.564 -1.236 -7.110 1.00 0.00 H new ATOM 69 N GLU A 6 -1.705 -3.232 -4.005 1.00 0.00 N ATOM 70 CA GLU A 6 -0.675 -3.666 -3.081 1.00 0.00 C ATOM 71 C GLU A 6 0.679 -3.623 -3.767 1.00 0.00 C ATOM 72 O GLU A 6 0.780 -3.858 -4.973 1.00 0.00 O ATOM 73 CB GLU A 6 -0.937 -5.085 -2.556 1.00 0.00 C ATOM 74 CG GLU A 6 -2.389 -5.375 -2.205 1.00 0.00 C ATOM 75 CD GLU A 6 -3.195 -5.909 -3.378 1.00 0.00 C ATOM 76 OE1 GLU A 6 -3.435 -5.150 -4.336 1.00 0.00 O ATOM 77 OE2 GLU A 6 -3.578 -7.099 -3.337 1.00 0.00 O ATOM 0 H GLU A 6 -2.390 -3.950 -4.242 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.687 -2.986 -2.229 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.609 -5.802 -3.308 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.323 -5.249 -1.670 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.421 -6.099 -1.391 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.856 -4.461 -1.838 1.00 0.00 H new ATOM 84 N CYS A 7 1.710 -3.311 -3.003 1.00 0.00 N ATOM 85 CA CYS A 7 3.056 -3.235 -3.555 1.00 0.00 C ATOM 86 C CYS A 7 3.454 -4.581 -4.150 1.00 0.00 C ATOM 87 O CYS A 7 3.360 -5.612 -3.484 1.00 0.00 O ATOM 88 CB CYS A 7 4.070 -2.816 -2.487 1.00 0.00 C ATOM 89 SG CYS A 7 5.722 -2.427 -3.161 1.00 0.00 S ATOM 0 H CYS A 7 1.646 -3.107 -2.006 1.00 0.00 H new ATOM 0 HA CYS A 7 3.057 -2.479 -4.340 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.688 -1.943 -1.958 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.165 -3.617 -1.754 1.00 0.00 H new ATOM 94 N PRO A 8 3.886 -4.584 -5.426 1.00 0.00 N ATOM 95 CA PRO A 8 4.285 -5.806 -6.133 1.00 0.00 C ATOM 96 C PRO A 8 5.347 -6.591 -5.373 1.00 0.00 C ATOM 97 O PRO A 8 5.322 -7.818 -5.334 1.00 0.00 O ATOM 98 CB PRO A 8 4.847 -5.296 -7.472 1.00 0.00 C ATOM 99 CG PRO A 8 5.011 -3.820 -7.308 1.00 0.00 C ATOM 100 CD PRO A 8 3.997 -3.397 -6.286 1.00 0.00 C ATOM 0 HA PRO A 8 3.448 -6.494 -6.250 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.800 -5.772 -7.703 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.169 -5.525 -8.294 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.021 -3.575 -6.979 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.849 -3.303 -8.254 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.327 -2.522 -5.727 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.043 -3.140 -6.746 1.00 0.00 H new ATOM 108 N THR A 9 6.278 -5.876 -4.761 1.00 0.00 N ATOM 109 CA THR A 9 7.337 -6.509 -3.999 1.00 0.00 C ATOM 110 C THR A 9 7.004 -6.532 -2.510 1.00 0.00 C ATOM 111 O THR A 9 7.856 -6.231 -1.676 1.00 0.00 O ATOM 112 CB THR A 9 8.687 -5.791 -4.214 1.00 0.00 C ATOM 113 OG1 THR A 9 8.532 -4.371 -4.033 1.00 0.00 O ATOM 114 CG2 THR A 9 9.234 -6.067 -5.605 1.00 0.00 C ATOM 0 H THR A 9 6.320 -4.857 -4.779 1.00 0.00 H new ATOM 0 HA THR A 9 7.423 -7.534 -4.359 1.00 0.00 H new ATOM 0 HB THR A 9 9.392 -6.176 -3.477 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.031 -4.199 -3.209 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.185 -5.550 -5.731 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.384 -7.139 -5.731 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.525 -5.710 -6.352 1.00 0.00 H new ATOM 122 N TRP A 10 5.766 -6.879 -2.177 1.00 0.00 N ATOM 123 CA TRP A 10 5.352 -6.921 -0.784 1.00 0.00 C ATOM 124 C TRP A 10 4.336 -8.025 -0.539 1.00 0.00 C ATOM 125 O TRP A 10 3.216 -7.979 -1.045 1.00 0.00 O ATOM 126 CB TRP A 10 4.735 -5.583 -0.365 1.00 0.00 C ATOM 127 CG TRP A 10 4.512 -5.473 1.113 1.00 0.00 C ATOM 128 CD1 TRP A 10 3.479 -6.002 1.835 1.00 0.00 C ATOM 129 CD2 TRP A 10 5.334 -4.767 2.043 1.00 0.00 C ATOM 130 NE1 TRP A 10 3.629 -5.691 3.167 1.00 0.00 N ATOM 131 CE2 TRP A 10 4.758 -4.926 3.318 1.00 0.00 C ATOM 132 CE3 TRP A 10 6.506 -4.021 1.921 1.00 0.00 C ATOM 133 CZ2 TRP A 10 5.324 -4.363 4.462 1.00 0.00 C ATOM 134 CZ3 TRP A 10 7.060 -3.464 3.053 1.00 0.00 C ATOM 135 CH2 TRP A 10 6.468 -3.636 4.307 1.00 0.00 C ATOM 0 H TRP A 10 5.040 -7.133 -2.847 1.00 0.00 H new ATOM 0 HA TRP A 10 6.244 -7.121 -0.190 1.00 0.00 H new ATOM 0 HB2 TRP A 10 5.387 -4.772 -0.689 1.00 0.00 H new ATOM 0 HB3 TRP A 10 3.784 -5.452 -0.880 1.00 0.00 H new ATOM 0 HD1 TRP A 10 2.665 -6.579 1.421 1.00 0.00 H new ATOM 0 HE1 TRP A 10 3.004 -5.981 3.919 1.00 0.00 H new ATOM 0 HE3 TRP A 10 6.971 -3.882 0.956 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.873 -4.498 5.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 7.968 -2.884 2.970 1.00 0.00 H new ATOM 0 HH2 TRP A 10 6.927 -3.183 5.174 1.00 0.00 H new ATOM 146 N ASP A 11 4.724 -8.987 0.279 1.00 0.00 N ATOM 147 CA ASP A 11 3.846 -10.087 0.643 1.00 0.00 C ATOM 148 C ASP A 11 4.227 -10.578 2.032 1.00 0.00 C ATOM 149 O ASP A 11 4.764 -11.670 2.211 1.00 0.00 O ATOM 150 CB ASP A 11 3.908 -11.226 -0.376 1.00 0.00 C ATOM 151 CG ASP A 11 2.661 -12.093 -0.323 1.00 0.00 C ATOM 152 OD1 ASP A 11 2.403 -12.711 0.731 1.00 0.00 O ATOM 153 OD2 ASP A 11 1.923 -12.134 -1.331 1.00 0.00 O ATOM 0 H ASP A 11 5.649 -9.029 0.707 1.00 0.00 H new ATOM 0 HA ASP A 11 2.816 -9.730 0.647 1.00 0.00 H new ATOM 0 HB2 ASP A 11 4.022 -10.813 -1.378 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.787 -11.840 -0.183 1.00 0.00 H new ATOM 158 N SER A 12 3.980 -9.725 3.014 1.00 0.00 N ATOM 159 CA SER A 12 4.304 -10.014 4.401 1.00 0.00 C ATOM 160 C SER A 12 3.426 -9.170 5.318 1.00 0.00 C ATOM 161 O SER A 12 2.738 -8.251 4.857 1.00 0.00 O ATOM 162 CB SER A 12 5.785 -9.728 4.675 1.00 0.00 C ATOM 163 OG SER A 12 6.624 -10.514 3.844 1.00 0.00 O ATOM 0 H SER A 12 3.549 -8.812 2.871 1.00 0.00 H new ATOM 0 HA SER A 12 4.116 -11.070 4.597 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.991 -8.671 4.507 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.010 -9.934 5.721 1.00 0.00 H new ATOM 0 HG SER A 12 7.562 -10.309 4.039 1.00 0.00 H new ATOM 169 N VAL A 13 3.446 -9.485 6.605 1.00 0.00 N ATOM 170 CA VAL A 13 2.646 -8.760 7.579 1.00 0.00 C ATOM 171 C VAL A 13 3.297 -7.424 7.925 1.00 0.00 C ATOM 172 O VAL A 13 4.468 -7.366 8.301 1.00 0.00 O ATOM 173 CB VAL A 13 2.450 -9.585 8.871 1.00 0.00 C ATOM 174 CG1 VAL A 13 1.598 -8.825 9.878 1.00 0.00 C ATOM 175 CG2 VAL A 13 1.826 -10.937 8.555 1.00 0.00 C ATOM 0 H VAL A 13 4.009 -10.239 6.999 1.00 0.00 H new ATOM 0 HA VAL A 13 1.670 -8.580 7.128 1.00 0.00 H new ATOM 0 HB VAL A 13 3.431 -9.754 9.316 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.475 -9.427 10.778 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.088 -7.886 10.134 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.620 -8.617 9.444 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.696 -11.502 9.478 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.856 -10.788 8.081 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.479 -11.490 7.879 1.00 0.00 H new ATOM 185 N CYS A 14 2.528 -6.359 7.782 1.00 0.00 N ATOM 186 CA CYS A 14 3.004 -5.015 8.065 1.00 0.00 C ATOM 187 C CYS A 14 3.115 -4.758 9.564 1.00 0.00 C ATOM 188 O CYS A 14 2.198 -5.055 10.331 1.00 0.00 O ATOM 189 CB CYS A 14 2.064 -3.985 7.433 1.00 0.00 C ATOM 190 SG CYS A 14 2.062 -2.361 8.264 1.00 0.00 S ATOM 0 H CYS A 14 1.559 -6.400 7.467 1.00 0.00 H new ATOM 0 HA CYS A 14 4.001 -4.919 7.634 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.346 -3.846 6.389 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.050 -4.384 7.439 1.00 0.00 H new ATOM 195 N ILE A 15 4.240 -4.188 9.965 1.00 0.00 N ATOM 196 CA ILE A 15 4.484 -3.855 11.361 1.00 0.00 C ATOM 197 C ILE A 15 4.235 -2.362 11.579 1.00 0.00 C ATOM 198 O ILE A 15 3.679 -1.945 12.595 1.00 0.00 O ATOM 199 CB ILE A 15 5.930 -4.216 11.776 1.00 0.00 C ATOM 200 CG1 ILE A 15 6.212 -5.694 11.481 1.00 0.00 C ATOM 201 CG2 ILE A 15 6.171 -3.908 13.249 1.00 0.00 C ATOM 202 CD1 ILE A 15 5.276 -6.650 12.195 1.00 0.00 C ATOM 0 H ILE A 15 5.006 -3.944 9.337 1.00 0.00 H new ATOM 0 HA ILE A 15 3.801 -4.436 11.981 1.00 0.00 H new ATOM 0 HB ILE A 15 6.616 -3.604 11.190 1.00 0.00 H new ATOM 0 HG12 ILE A 15 6.137 -5.861 10.407 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.238 -5.923 11.768 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.195 -4.172 13.513 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.012 -2.845 13.429 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.478 -4.487 13.860 1.00 0.00 H new ATOM 0 HD11 ILE A 15 5.538 -7.676 11.937 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.368 -6.512 13.272 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.249 -6.450 11.890 1.00 0.00 H new ATOM 214 N ASN A 16 4.634 -1.570 10.590 1.00 0.00 N ATOM 215 CA ASN A 16 4.461 -0.123 10.616 1.00 0.00 C ATOM 216 C ASN A 16 4.170 0.344 9.192 1.00 0.00 C ATOM 217 O ASN A 16 4.435 -0.392 8.243 1.00 0.00 O ATOM 218 CB ASN A 16 5.723 0.555 11.181 1.00 0.00 C ATOM 219 CG ASN A 16 5.550 2.045 11.433 1.00 0.00 C ATOM 220 OD1 ASN A 16 5.464 2.844 10.500 1.00 0.00 O ATOM 221 ND2 ASN A 16 5.501 2.431 12.698 1.00 0.00 N ATOM 0 H ASN A 16 5.088 -1.915 9.745 1.00 0.00 H new ATOM 0 HA ASN A 16 3.630 0.151 11.265 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.001 0.067 12.115 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.549 0.406 10.485 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.389 3.419 12.926 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.576 1.741 13.445 1.00 0.00 H new ATOM 228 N LYS A 17 3.604 1.531 9.038 1.00 0.00 N ATOM 229 CA LYS A 17 3.263 2.043 7.716 1.00 0.00 C ATOM 230 C LYS A 17 4.500 2.468 6.916 1.00 0.00 C ATOM 231 O LYS A 17 4.484 2.411 5.687 1.00 0.00 O ATOM 232 CB LYS A 17 2.296 3.225 7.823 1.00 0.00 C ATOM 233 CG LYS A 17 1.333 3.308 6.650 1.00 0.00 C ATOM 234 CD LYS A 17 0.747 4.701 6.478 1.00 0.00 C ATOM 235 CE LYS A 17 1.766 5.659 5.892 1.00 0.00 C ATOM 236 NZ LYS A 17 1.119 6.737 5.108 1.00 0.00 N ATOM 0 H LYS A 17 3.371 2.158 9.808 1.00 0.00 H new ATOM 0 HA LYS A 17 2.783 1.223 7.182 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.727 3.140 8.749 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.867 4.151 7.884 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.852 3.020 5.736 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.524 2.592 6.796 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.126 4.653 5.827 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.405 5.076 7.443 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.357 6.098 6.696 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.457 5.109 5.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.849 7.322 4.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.508 6.317 4.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.545 7.330 5.741 1.00 0.00 H new ATOM 250 N LYS A 18 5.559 2.919 7.601 1.00 0.00 N ATOM 251 CA LYS A 18 6.774 3.380 6.910 1.00 0.00 C ATOM 252 C LYS A 18 7.343 2.344 5.911 1.00 0.00 C ATOM 253 O LYS A 18 7.665 2.722 4.785 1.00 0.00 O ATOM 254 CB LYS A 18 7.851 3.892 7.894 1.00 0.00 C ATOM 255 CG LYS A 18 8.266 2.915 8.982 1.00 0.00 C ATOM 256 CD LYS A 18 9.194 3.563 10.000 1.00 0.00 C ATOM 257 CE LYS A 18 10.484 4.061 9.362 1.00 0.00 C ATOM 258 NZ LYS A 18 11.295 2.950 8.791 1.00 0.00 N ATOM 0 H LYS A 18 5.602 2.975 8.619 1.00 0.00 H new ATOM 0 HA LYS A 18 6.461 4.233 6.307 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.737 4.169 7.323 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.481 4.801 8.369 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.378 2.537 9.489 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.765 2.058 8.530 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.681 4.397 10.478 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.432 2.843 10.783 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.245 4.776 8.575 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.074 4.593 10.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.227 3.312 8.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.417 2.206 9.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.808 2.556 7.961 1.00 0.00 H new ATOM 272 N PRO A 19 7.467 1.033 6.258 1.00 0.00 N ATOM 273 CA PRO A 19 7.976 0.026 5.312 1.00 0.00 C ATOM 274 C PRO A 19 7.107 -0.039 4.060 1.00 0.00 C ATOM 275 O PRO A 19 7.604 -0.147 2.935 1.00 0.00 O ATOM 276 CB PRO A 19 7.872 -1.290 6.096 1.00 0.00 C ATOM 277 CG PRO A 19 7.876 -0.876 7.520 1.00 0.00 C ATOM 278 CD PRO A 19 7.119 0.415 7.549 1.00 0.00 C ATOM 0 HA PRO A 19 8.987 0.248 4.970 1.00 0.00 H new ATOM 0 HB2 PRO A 19 6.961 -1.832 5.843 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.709 -1.952 5.873 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.400 -1.627 8.151 1.00 0.00 H new ATOM 0 HG3 PRO A 19 8.893 -0.746 7.891 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.045 0.251 7.642 1.00 0.00 H new ATOM 0 HD3 PRO A 19 7.420 1.040 8.390 1.00 0.00 H new ATOM 286 N CYS A 20 5.802 0.046 4.280 1.00 0.00 N ATOM 287 CA CYS A 20 4.829 0.015 3.203 1.00 0.00 C ATOM 288 C CYS A 20 5.040 1.207 2.276 1.00 0.00 C ATOM 289 O CYS A 20 5.121 1.051 1.057 1.00 0.00 O ATOM 290 CB CYS A 20 3.410 0.026 3.791 1.00 0.00 C ATOM 291 SG CYS A 20 2.062 0.044 2.564 1.00 0.00 S ATOM 0 H CYS A 20 5.391 0.138 5.209 1.00 0.00 H new ATOM 0 HA CYS A 20 4.959 -0.898 2.621 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.290 -0.852 4.426 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.307 0.901 4.433 1.00 0.00 H new ATOM 296 N VAL A 21 5.158 2.396 2.867 1.00 0.00 N ATOM 297 CA VAL A 21 5.382 3.618 2.102 1.00 0.00 C ATOM 298 C VAL A 21 6.644 3.507 1.260 1.00 0.00 C ATOM 299 O VAL A 21 6.682 3.982 0.128 1.00 0.00 O ATOM 300 CB VAL A 21 5.494 4.859 3.012 1.00 0.00 C ATOM 301 CG1 VAL A 21 5.724 6.121 2.190 1.00 0.00 C ATOM 302 CG2 VAL A 21 4.250 5.008 3.862 1.00 0.00 C ATOM 0 H VAL A 21 5.102 2.537 3.876 1.00 0.00 H new ATOM 0 HA VAL A 21 4.515 3.741 1.453 1.00 0.00 H new ATOM 0 HB VAL A 21 6.353 4.718 3.668 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.799 6.980 2.856 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.648 6.021 1.621 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.889 6.266 1.504 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.347 5.888 4.497 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.379 5.121 3.216 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.127 4.122 4.485 1.00 0.00 H new ATOM 312 N ALA A 22 7.671 2.872 1.815 1.00 0.00 N ATOM 313 CA ALA A 22 8.927 2.692 1.100 1.00 0.00 C ATOM 314 C ALA A 22 8.708 1.837 -0.142 1.00 0.00 C ATOM 315 O ALA A 22 9.131 2.205 -1.241 1.00 0.00 O ATOM 316 CB ALA A 22 9.975 2.063 2.004 1.00 0.00 C ATOM 0 H ALA A 22 7.658 2.475 2.754 1.00 0.00 H new ATOM 0 HA ALA A 22 9.291 3.671 0.789 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.905 1.937 1.450 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.149 2.710 2.864 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.623 1.090 2.347 1.00 0.00 H new ATOM 322 N CYS A 23 8.021 0.709 0.038 1.00 0.00 N ATOM 323 CA CYS A 23 7.718 -0.194 -1.067 1.00 0.00 C ATOM 324 C CYS A 23 6.887 0.541 -2.113 1.00 0.00 C ATOM 325 O CYS A 23 7.148 0.463 -3.316 1.00 0.00 O ATOM 326 CB CYS A 23 6.945 -1.413 -0.554 1.00 0.00 C ATOM 327 SG CYS A 23 7.005 -2.872 -1.652 1.00 0.00 S ATOM 0 H CYS A 23 7.664 0.400 0.942 1.00 0.00 H new ATOM 0 HA CYS A 23 8.651 -0.532 -1.517 1.00 0.00 H new ATOM 0 HB2 CYS A 23 7.341 -1.693 0.422 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.903 -1.129 -0.406 1.00 0.00 H new ATOM 332 N CYS A 24 5.889 1.259 -1.635 1.00 0.00 N ATOM 333 CA CYS A 24 5.005 2.019 -2.498 1.00 0.00 C ATOM 334 C CYS A 24 5.748 3.142 -3.217 1.00 0.00 C ATOM 335 O CYS A 24 5.474 3.422 -4.378 1.00 0.00 O ATOM 336 CB CYS A 24 3.852 2.580 -1.674 1.00 0.00 C ATOM 337 SG CYS A 24 2.817 1.293 -0.914 1.00 0.00 S ATOM 0 H CYS A 24 5.669 1.332 -0.642 1.00 0.00 H new ATOM 0 HA CYS A 24 4.613 1.350 -3.264 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.254 3.223 -0.891 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.230 3.207 -2.313 1.00 0.00 H new ATOM 342 N LYS A 25 6.679 3.792 -2.527 1.00 0.00 N ATOM 343 CA LYS A 25 7.436 4.892 -3.118 1.00 0.00 C ATOM 344 C LYS A 25 8.286 4.406 -4.289 1.00 0.00 C ATOM 345 O LYS A 25 8.278 5.019 -5.356 1.00 0.00 O ATOM 346 CB LYS A 25 8.309 5.576 -2.060 1.00 0.00 C ATOM 347 CG LYS A 25 8.731 6.996 -2.424 1.00 0.00 C ATOM 348 CD LYS A 25 7.547 7.851 -2.868 1.00 0.00 C ATOM 349 CE LYS A 25 6.418 7.870 -1.841 1.00 0.00 C ATOM 350 NZ LYS A 25 6.794 8.581 -0.590 1.00 0.00 N ATOM 0 H LYS A 25 6.928 3.578 -1.561 1.00 0.00 H new ATOM 0 HA LYS A 25 6.725 5.624 -3.501 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.765 5.601 -1.116 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.203 4.973 -1.897 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.212 7.462 -1.564 1.00 0.00 H new ATOM 0 HG3 LYS A 25 9.471 6.960 -3.223 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.887 8.871 -3.047 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.165 7.471 -3.816 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.542 8.350 -2.278 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.133 6.846 -1.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.993 8.565 0.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.613 8.109 -0.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.040 9.567 -0.812 1.00 0.00 H new ATOM 364 N LYS A 26 8.997 3.294 -4.100 1.00 0.00 N ATOM 365 CA LYS A 26 9.821 2.734 -5.172 1.00 0.00 C ATOM 366 C LYS A 26 8.936 2.225 -6.309 1.00 0.00 C ATOM 367 O LYS A 26 9.348 2.204 -7.466 1.00 0.00 O ATOM 368 CB LYS A 26 10.727 1.606 -4.661 1.00 0.00 C ATOM 369 CG LYS A 26 10.042 0.667 -3.688 1.00 0.00 C ATOM 370 CD LYS A 26 10.702 -0.699 -3.633 1.00 0.00 C ATOM 371 CE LYS A 26 10.482 -1.474 -4.922 1.00 0.00 C ATOM 372 NZ LYS A 26 10.813 -2.914 -4.762 1.00 0.00 N ATOM 0 H LYS A 26 9.020 2.769 -3.226 1.00 0.00 H new ATOM 0 HA LYS A 26 10.463 3.532 -5.546 1.00 0.00 H new ATOM 0 HB2 LYS A 26 11.091 1.031 -5.512 1.00 0.00 H new ATOM 0 HB3 LYS A 26 11.599 2.044 -4.176 1.00 0.00 H new ATOM 0 HG2 LYS A 26 10.051 1.111 -2.693 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.997 0.550 -3.976 1.00 0.00 H new ATOM 0 HD2 LYS A 26 11.771 -0.581 -3.455 1.00 0.00 H new ATOM 0 HD3 LYS A 26 10.300 -1.265 -2.793 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.443 -1.372 -5.235 1.00 0.00 H new ATOM 0 HE3 LYS A 26 11.097 -1.045 -5.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 11.331 -3.246 -5.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 11.404 -3.042 -3.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.936 -3.462 -4.658 1.00 0.00 H new ATOM 386 N ALA A 27 7.710 1.828 -5.971 1.00 0.00 N ATOM 387 CA ALA A 27 6.763 1.341 -6.966 1.00 0.00 C ATOM 388 C ALA A 27 6.020 2.510 -7.624 1.00 0.00 C ATOM 389 O ALA A 27 5.045 2.314 -8.353 1.00 0.00 O ATOM 390 CB ALA A 27 5.779 0.370 -6.326 1.00 0.00 C ATOM 0 H ALA A 27 7.352 1.835 -5.016 1.00 0.00 H new ATOM 0 HA ALA A 27 7.317 0.812 -7.742 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.077 0.014 -7.080 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.323 -0.477 -5.908 1.00 0.00 H new ATOM 0 HB3 ALA A 27 5.232 0.877 -5.532 1.00 0.00 H new ATOM 396 N LYS A 28 6.501 3.724 -7.352 1.00 0.00 N ATOM 397 CA LYS A 28 5.923 4.954 -7.888 1.00 0.00 C ATOM 398 C LYS A 28 4.492 5.176 -7.373 1.00 0.00 C ATOM 399 O LYS A 28 3.524 5.243 -8.133 1.00 0.00 O ATOM 400 CB LYS A 28 6.009 4.984 -9.431 1.00 0.00 C ATOM 401 CG LYS A 28 5.315 6.177 -10.101 1.00 0.00 C ATOM 402 CD LYS A 28 5.622 7.509 -9.419 1.00 0.00 C ATOM 403 CE LYS A 28 4.670 8.607 -9.898 1.00 0.00 C ATOM 404 NZ LYS A 28 4.661 9.791 -9.003 1.00 0.00 N ATOM 0 H LYS A 28 7.309 3.881 -6.749 1.00 0.00 H new ATOM 0 HA LYS A 28 6.516 5.792 -7.522 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.060 4.986 -9.720 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.573 4.064 -9.821 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.624 6.230 -11.145 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.237 6.013 -10.096 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.537 7.396 -8.338 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.651 7.799 -9.629 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.958 8.918 -10.902 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.661 8.202 -9.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.791 10.339 -9.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.698 9.477 -8.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.488 10.387 -9.208 1.00 0.00 H new ATOM 418 N PHE A 29 4.376 5.319 -6.065 1.00 0.00 N ATOM 419 CA PHE A 29 3.094 5.585 -5.421 1.00 0.00 C ATOM 420 C PHE A 29 3.276 6.733 -4.440 1.00 0.00 C ATOM 421 O PHE A 29 4.356 6.903 -3.877 1.00 0.00 O ATOM 422 CB PHE A 29 2.513 4.356 -4.707 1.00 0.00 C ATOM 423 CG PHE A 29 1.975 3.301 -5.640 1.00 0.00 C ATOM 424 CD1 PHE A 29 2.818 2.369 -6.219 1.00 0.00 C ATOM 425 CD2 PHE A 29 0.621 3.247 -5.942 1.00 0.00 C ATOM 426 CE1 PHE A 29 2.325 1.400 -7.072 1.00 0.00 C ATOM 427 CE2 PHE A 29 0.123 2.279 -6.796 1.00 0.00 C ATOM 428 CZ PHE A 29 0.978 1.357 -7.364 1.00 0.00 C ATOM 0 H PHE A 29 5.162 5.255 -5.418 1.00 0.00 H new ATOM 0 HA PHE A 29 2.375 5.849 -6.196 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.288 3.912 -4.082 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.713 4.680 -4.042 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.875 2.399 -6.001 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.052 3.970 -5.505 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.995 0.676 -7.510 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.933 2.245 -7.018 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.593 0.604 -8.035 1.00 0.00 H new ATOM 438 N SER A 30 2.237 7.535 -4.267 1.00 0.00 N ATOM 439 CA SER A 30 2.287 8.693 -3.385 1.00 0.00 C ATOM 440 C SER A 30 2.489 8.292 -1.928 1.00 0.00 C ATOM 441 O SER A 30 3.344 8.850 -1.230 1.00 0.00 O ATOM 442 CB SER A 30 0.984 9.485 -3.512 1.00 0.00 C ATOM 443 OG SER A 30 0.602 9.627 -4.868 1.00 0.00 O ATOM 0 H SER A 30 1.338 7.403 -4.731 1.00 0.00 H new ATOM 0 HA SER A 30 3.138 9.304 -3.687 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.192 8.979 -2.959 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.108 10.470 -3.061 1.00 0.00 H new ATOM 0 HG SER A 30 -0.234 10.135 -4.921 1.00 0.00 H new ATOM 449 N ASP A 31 1.692 7.338 -1.474 1.00 0.00 N ATOM 450 CA ASP A 31 1.757 6.881 -0.097 1.00 0.00 C ATOM 451 C ASP A 31 1.115 5.508 0.039 1.00 0.00 C ATOM 452 O ASP A 31 0.077 5.226 -0.569 1.00 0.00 O ATOM 453 CB ASP A 31 1.059 7.901 0.812 1.00 0.00 C ATOM 454 CG ASP A 31 1.040 7.500 2.269 1.00 0.00 C ATOM 455 OD1 ASP A 31 0.280 6.576 2.635 1.00 0.00 O ATOM 456 OD2 ASP A 31 1.795 8.104 3.062 1.00 0.00 O ATOM 0 H ASP A 31 0.990 6.864 -2.042 1.00 0.00 H new ATOM 0 HA ASP A 31 2.801 6.793 0.205 1.00 0.00 H new ATOM 0 HB2 ASP A 31 1.560 8.864 0.715 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.034 8.039 0.469 1.00 0.00 H new ATOM 461 N GLY A 32 1.743 4.661 0.834 1.00 0.00 N ATOM 462 CA GLY A 32 1.240 3.322 1.050 1.00 0.00 C ATOM 463 C GLY A 32 0.603 3.160 2.409 1.00 0.00 C ATOM 464 O GLY A 32 1.086 3.703 3.401 1.00 0.00 O ATOM 0 H GLY A 32 2.602 4.879 1.339 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.509 3.082 0.278 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.058 2.608 0.947 1.00 0.00 H new ATOM 468 N HIS A 33 -0.479 2.405 2.454 1.00 0.00 N ATOM 469 CA HIS A 33 -1.194 2.157 3.695 1.00 0.00 C ATOM 470 C HIS A 33 -1.344 0.662 3.934 1.00 0.00 C ATOM 471 O HIS A 33 -1.755 -0.084 3.043 1.00 0.00 O ATOM 472 CB HIS A 33 -2.574 2.832 3.683 1.00 0.00 C ATOM 473 CG HIS A 33 -3.387 2.556 2.450 1.00 0.00 C ATOM 474 ND1 HIS A 33 -3.057 3.047 1.204 1.00 0.00 N ATOM 475 CD2 HIS A 33 -4.514 1.825 2.275 1.00 0.00 C ATOM 476 CE1 HIS A 33 -3.940 2.631 0.319 1.00 0.00 C ATOM 477 NE2 HIS A 33 -4.837 1.889 0.940 1.00 0.00 N ATOM 0 H HIS A 33 -0.886 1.948 1.638 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.611 2.588 4.509 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.136 2.500 4.556 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.439 3.909 3.782 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -2.253 3.641 0.999 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.057 1.292 3.041 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -3.931 2.859 -0.737 1.00 0.00 H new ATOM 485 N CYS A 34 -1.009 0.236 5.137 1.00 0.00 N ATOM 486 CA CYS A 34 -1.099 -1.167 5.507 1.00 0.00 C ATOM 487 C CYS A 34 -2.546 -1.637 5.550 1.00 0.00 C ATOM 488 O CYS A 34 -3.434 -0.927 6.025 1.00 0.00 O ATOM 489 CB CYS A 34 -0.432 -1.397 6.861 1.00 0.00 C ATOM 490 SG CYS A 34 1.358 -1.079 6.859 1.00 0.00 S ATOM 0 H CYS A 34 -0.669 0.845 5.881 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.579 -1.749 4.746 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.905 -0.754 7.603 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.609 -2.426 7.173 1.00 0.00 H new ATOM 495 N SER A 35 -2.768 -2.843 5.055 1.00 0.00 N ATOM 496 CA SER A 35 -4.094 -3.435 5.038 1.00 0.00 C ATOM 497 C SER A 35 -4.488 -3.841 6.454 1.00 0.00 C ATOM 498 O SER A 35 -3.632 -4.181 7.265 1.00 0.00 O ATOM 499 CB SER A 35 -4.114 -4.648 4.102 1.00 0.00 C ATOM 500 OG SER A 35 -5.410 -5.214 4.003 1.00 0.00 O ATOM 0 H SER A 35 -2.040 -3.435 4.656 1.00 0.00 H new ATOM 0 HA SER A 35 -4.814 -2.705 4.668 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.771 -4.349 3.112 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.415 -5.401 4.467 1.00 0.00 H new ATOM 0 HG SER A 35 -5.385 -5.984 3.397 1.00 0.00 H new ATOM 506 N LYS A 36 -5.775 -3.788 6.753 1.00 0.00 N ATOM 507 CA LYS A 36 -6.258 -4.148 8.077 1.00 0.00 C ATOM 508 C LYS A 36 -6.581 -5.638 8.154 1.00 0.00 C ATOM 509 O LYS A 36 -6.348 -6.278 9.173 1.00 0.00 O ATOM 510 CB LYS A 36 -7.494 -3.315 8.435 1.00 0.00 C ATOM 511 CG LYS A 36 -8.098 -3.662 9.788 1.00 0.00 C ATOM 512 CD LYS A 36 -9.241 -2.727 10.158 1.00 0.00 C ATOM 513 CE LYS A 36 -8.759 -1.294 10.338 1.00 0.00 C ATOM 514 NZ LYS A 36 -9.867 -0.381 10.732 1.00 0.00 N ATOM 0 H LYS A 36 -6.503 -3.500 6.099 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.469 -3.935 8.798 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.223 -2.259 8.428 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.251 -3.455 7.663 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -8.461 -4.690 9.770 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.325 -3.610 10.554 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -10.004 -2.759 9.380 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.710 -3.072 11.080 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -7.978 -1.266 11.098 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.312 -0.942 9.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.498 0.585 10.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.601 -0.387 9.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.278 -0.702 11.632 1.00 0.00 H new ATOM 528 N ILE A 37 -7.143 -6.169 7.074 1.00 0.00 N ATOM 529 CA ILE A 37 -7.532 -7.577 7.017 1.00 0.00 C ATOM 530 C ILE A 37 -6.323 -8.517 7.033 1.00 0.00 C ATOM 531 O ILE A 37 -6.073 -9.201 8.020 1.00 0.00 O ATOM 532 CB ILE A 37 -8.370 -7.861 5.752 1.00 0.00 C ATOM 533 CG1 ILE A 37 -9.531 -6.869 5.644 1.00 0.00 C ATOM 534 CG2 ILE A 37 -8.891 -9.293 5.764 1.00 0.00 C ATOM 535 CD1 ILE A 37 -10.287 -6.962 4.335 1.00 0.00 C ATOM 0 H ILE A 37 -7.341 -5.645 6.222 1.00 0.00 H new ATOM 0 HA ILE A 37 -8.127 -7.769 7.910 1.00 0.00 H new ATOM 0 HB ILE A 37 -7.728 -7.737 4.880 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.224 -7.042 6.467 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -9.145 -5.856 5.760 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -9.479 -9.474 4.864 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -8.050 -9.986 5.793 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -9.517 -9.445 6.643 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -11.095 -6.230 4.329 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.608 -6.759 3.507 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -10.703 -7.963 4.226 1.00 0.00 H new ATOM 547 N LEU A 38 -5.590 -8.560 5.925 1.00 0.00 N ATOM 548 CA LEU A 38 -4.426 -9.437 5.813 1.00 0.00 C ATOM 549 C LEU A 38 -3.175 -8.753 6.350 1.00 0.00 C ATOM 550 O LEU A 38 -2.128 -9.377 6.510 1.00 0.00 O ATOM 551 CB LEU A 38 -4.213 -9.855 4.357 1.00 0.00 C ATOM 552 CG LEU A 38 -3.228 -11.007 4.156 1.00 0.00 C ATOM 553 CD1 LEU A 38 -3.630 -12.211 4.996 1.00 0.00 C ATOM 554 CD2 LEU A 38 -3.148 -11.392 2.689 1.00 0.00 C ATOM 0 H LEU A 38 -5.779 -8.000 5.093 1.00 0.00 H new ATOM 0 HA LEU A 38 -4.614 -10.327 6.413 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -5.175 -10.140 3.932 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.859 -8.991 3.794 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.243 -10.672 4.481 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -2.916 -13.019 4.838 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -3.637 -11.933 6.050 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.626 -12.544 4.702 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.442 -12.213 2.566 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -4.132 -11.705 2.341 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -2.812 -10.535 2.106 1.00 0.00 H new ATOM 566 N ARG A 39 -3.310 -7.463 6.618 1.00 0.00 N ATOM 567 CA ARG A 39 -2.225 -6.641 7.144 1.00 0.00 C ATOM 568 C ARG A 39 -1.073 -6.518 6.139 1.00 0.00 C ATOM 569 O ARG A 39 0.091 -6.403 6.519 1.00 0.00 O ATOM 570 CB ARG A 39 -1.732 -7.188 8.492 1.00 0.00 C ATOM 571 CG ARG A 39 -0.897 -6.199 9.295 1.00 0.00 C ATOM 572 CD ARG A 39 -1.704 -4.965 9.680 1.00 0.00 C ATOM 573 NE ARG A 39 -0.896 -3.968 10.391 1.00 0.00 N ATOM 574 CZ ARG A 39 -0.421 -4.122 11.632 1.00 0.00 C ATOM 575 NH1 ARG A 39 -0.705 -5.218 12.331 1.00 0.00 N ATOM 576 NH2 ARG A 39 0.330 -3.168 12.177 1.00 0.00 N ATOM 0 H ARG A 39 -4.181 -6.951 6.476 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.618 -5.638 7.309 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -2.594 -7.487 9.088 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.141 -8.086 8.313 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.523 -6.685 10.196 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.027 -5.898 8.711 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.124 -4.514 8.781 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.543 -5.264 10.309 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.682 -3.097 9.905 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -1.288 -5.947 11.921 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.339 -5.329 13.277 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.542 -2.322 11.649 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.693 -3.283 13.123 1.00 0.00 H new ATOM 590 N ARG A 40 -1.407 -6.508 4.849 1.00 0.00 N ATOM 591 CA ARG A 40 -0.392 -6.354 3.809 1.00 0.00 C ATOM 592 C ARG A 40 -0.075 -4.869 3.594 1.00 0.00 C ATOM 593 O ARG A 40 -0.104 -4.082 4.539 1.00 0.00 O ATOM 594 CB ARG A 40 -0.840 -7.000 2.493 1.00 0.00 C ATOM 595 CG ARG A 40 -0.729 -8.519 2.478 1.00 0.00 C ATOM 596 CD ARG A 40 -0.980 -9.071 1.083 1.00 0.00 C ATOM 597 NE ARG A 40 -2.323 -8.744 0.598 1.00 0.00 N ATOM 598 CZ ARG A 40 -2.628 -8.580 -0.690 1.00 0.00 C ATOM 599 NH1 ARG A 40 -1.702 -8.739 -1.630 1.00 0.00 N ATOM 600 NH2 ARG A 40 -3.869 -8.276 -1.046 1.00 0.00 N ATOM 0 H ARG A 40 -2.361 -6.604 4.502 1.00 0.00 H new ATOM 0 HA ARG A 40 0.511 -6.865 4.141 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.875 -6.720 2.297 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.240 -6.594 1.678 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.262 -8.818 2.818 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.448 -8.947 3.177 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.238 -8.668 0.394 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -0.851 -10.153 1.093 1.00 0.00 H new ATOM 0 HE ARG A 40 -3.069 -8.635 1.286 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.748 -8.989 -1.369 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.945 -8.611 -2.612 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -4.592 -8.167 -0.334 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -4.101 -8.151 -2.031 1.00 0.00 H new ATOM 614 N CYS A 41 0.217 -4.483 2.357 1.00 0.00 N ATOM 615 CA CYS A 41 0.538 -3.091 2.047 1.00 0.00 C ATOM 616 C CYS A 41 -0.137 -2.644 0.755 1.00 0.00 C ATOM 617 O CYS A 41 0.185 -3.134 -0.327 1.00 0.00 O ATOM 618 CB CYS A 41 2.057 -2.926 1.936 1.00 0.00 C ATOM 619 SG CYS A 41 2.612 -1.354 1.204 1.00 0.00 S ATOM 0 H CYS A 41 0.239 -5.111 1.553 1.00 0.00 H new ATOM 0 HA CYS A 41 0.163 -2.462 2.854 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.491 -3.018 2.932 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.453 -3.747 1.339 1.00 0.00 H new ATOM 624 N LEU A 42 -1.064 -1.699 0.882 1.00 0.00 N ATOM 625 CA LEU A 42 -1.788 -1.155 -0.259 1.00 0.00 C ATOM 626 C LEU A 42 -1.203 0.194 -0.642 1.00 0.00 C ATOM 627 O LEU A 42 -1.097 1.090 0.193 1.00 0.00 O ATOM 628 CB LEU A 42 -3.277 -1.006 0.072 1.00 0.00 C ATOM 629 CG LEU A 42 -4.150 -2.228 -0.234 1.00 0.00 C ATOM 630 CD1 LEU A 42 -3.743 -3.421 0.616 1.00 0.00 C ATOM 631 CD2 LEU A 42 -5.617 -1.895 -0.015 1.00 0.00 C ATOM 0 H LEU A 42 -1.333 -1.291 1.777 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.687 -1.842 -1.099 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -3.373 -0.770 1.132 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.670 -0.153 -0.482 1.00 0.00 H new ATOM 0 HG LEU A 42 -4.002 -2.496 -1.280 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -4.380 -4.273 0.377 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -2.703 -3.676 0.411 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.853 -3.171 1.671 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -6.226 -2.772 -0.236 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.772 -1.598 1.022 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -5.907 -1.077 -0.674 1.00 0.00 H new ATOM 643 N CYS A 43 -0.813 0.334 -1.890 1.00 0.00 N ATOM 644 CA CYS A 43 -0.218 1.570 -2.360 1.00 0.00 C ATOM 645 C CYS A 43 -1.225 2.436 -3.103 1.00 0.00 C ATOM 646 O CYS A 43 -2.002 1.941 -3.917 1.00 0.00 O ATOM 647 CB CYS A 43 0.964 1.253 -3.267 1.00 0.00 C ATOM 648 SG CYS A 43 2.212 0.185 -2.496 1.00 0.00 S ATOM 0 H CYS A 43 -0.897 -0.393 -2.600 1.00 0.00 H new ATOM 0 HA CYS A 43 0.121 2.133 -1.490 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.596 0.771 -4.173 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.437 2.187 -3.572 1.00 0.00 H new ATOM 653 N THR A 44 -1.190 3.730 -2.831 1.00 0.00 N ATOM 654 CA THR A 44 -2.075 4.679 -3.483 1.00 0.00 C ATOM 655 C THR A 44 -1.259 5.765 -4.170 1.00 0.00 C ATOM 656 O THR A 44 -0.217 6.178 -3.657 1.00 0.00 O ATOM 657 CB THR A 44 -3.039 5.334 -2.484 1.00 0.00 C ATOM 658 OG1 THR A 44 -2.626 5.043 -1.138 1.00 0.00 O ATOM 659 CG2 THR A 44 -4.466 4.854 -2.708 1.00 0.00 C ATOM 0 H THR A 44 -0.551 4.150 -2.156 1.00 0.00 H new ATOM 0 HA THR A 44 -2.661 4.128 -4.218 1.00 0.00 H new ATOM 0 HB THR A 44 -3.014 6.412 -2.642 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.685 5.293 -1.023 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.128 5.333 -1.987 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.782 5.112 -3.719 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.511 3.773 -2.579 1.00 0.00 H new ATOM 667 N LYS A 45 -1.723 6.220 -5.324 1.00 0.00 N ATOM 668 CA LYS A 45 -1.017 7.260 -6.068 1.00 0.00 C ATOM 669 C LYS A 45 -1.917 7.951 -7.071 1.00 0.00 C ATOM 670 O LYS A 45 -3.092 7.610 -7.228 1.00 0.00 O ATOM 671 CB LYS A 45 0.205 6.695 -6.799 1.00 0.00 C ATOM 672 CG LYS A 45 -0.120 5.774 -7.961 1.00 0.00 C ATOM 673 CD LYS A 45 0.763 6.086 -9.157 1.00 0.00 C ATOM 674 CE LYS A 45 0.843 4.916 -10.121 1.00 0.00 C ATOM 675 NZ LYS A 45 1.647 3.796 -9.559 1.00 0.00 N ATOM 0 H LYS A 45 -2.581 5.890 -5.766 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.689 7.992 -5.330 1.00 0.00 H new ATOM 0 HB2 LYS A 45 0.806 7.526 -7.169 1.00 0.00 H new ATOM 0 HB3 LYS A 45 0.820 6.150 -6.083 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.021 4.736 -7.659 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -1.168 5.886 -8.238 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.373 6.960 -9.678 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.765 6.342 -8.812 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -0.163 4.563 -10.350 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.286 5.247 -11.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.938 3.158 -10.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.491 4.178 -9.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.074 3.269 -8.870 1.00 0.00 H new ATOM 689 N GLU A 46 -1.328 8.920 -7.739 1.00 0.00 N ATOM 690 CA GLU A 46 -1.991 9.717 -8.745 1.00 0.00 C ATOM 691 C GLU A 46 -2.078 8.967 -10.081 1.00 0.00 C ATOM 692 O GLU A 46 -1.130 8.286 -10.481 1.00 0.00 O ATOM 693 CB GLU A 46 -1.223 11.039 -8.920 1.00 0.00 C ATOM 694 CG GLU A 46 0.153 10.905 -9.584 1.00 0.00 C ATOM 695 CD GLU A 46 1.291 10.467 -8.659 1.00 0.00 C ATOM 696 OE1 GLU A 46 1.171 9.425 -7.981 1.00 0.00 O ATOM 697 OE2 GLU A 46 2.345 11.144 -8.651 1.00 0.00 O ATOM 0 H GLU A 46 -0.353 9.180 -7.593 1.00 0.00 H new ATOM 0 HA GLU A 46 -3.011 9.922 -8.419 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -1.832 11.720 -9.515 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.094 11.499 -7.940 1.00 0.00 H new ATOM 0 HG2 GLU A 46 0.075 10.187 -10.400 1.00 0.00 H new ATOM 0 HG3 GLU A 46 0.418 11.865 -10.028 1.00 0.00 H new ATOM 704 N CYS A 47 -3.208 9.100 -10.774 1.00 0.00 N ATOM 705 CA CYS A 47 -3.388 8.449 -12.068 1.00 0.00 C ATOM 706 C CYS A 47 -4.623 9.015 -12.746 1.00 0.00 C ATOM 707 O CYS A 47 -5.144 8.388 -13.683 1.00 0.00 O ATOM 708 CB CYS A 47 -3.492 6.924 -11.932 1.00 0.00 C ATOM 709 SG CYS A 47 -4.953 6.326 -11.026 1.00 0.00 S ATOM 710 OXT CYS A 47 -5.071 10.100 -12.314 1.00 0.00 O ATOM 0 H CYS A 47 -4.008 9.650 -10.462 1.00 0.00 H new ATOM 0 HA CYS A 47 -2.510 8.652 -12.681 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -3.498 6.486 -12.930 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -2.597 6.558 -11.429 1.00 0.00 H new