USER MOD reduce.3.24.130724 H: found=0, std=0, add=624, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 622 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 19 SER OG : rot -139:sc= -0.623 USER MOD Set 1.2: A 31 ASN :FLIP amide:sc= -0.044 F(o=-1.3,f=-0.67) USER MOD Set 2.1: A 23 CYS SG : rot 175:sc= -0.311 USER MOD Set 2.2: A 26 CYS SG : rot -55:sc= 1.18 USER MOD Set 2.3: A 28 SER OG : rot 114:sc= 1.29 USER MOD Set 2.4: A 54 ASN : amide:sc= -3.35 K(o=-7.1,f=-12!) USER MOD Set 2.5: A 55 HIS : no HD1:sc= -4.72! C(o=-7.1!,f=-9!) USER MOD Set 2.6: A 58 CYS SG : rot 131:sc= -1.2 USER MOD Set 3.1: A 25 THR OG1 : rot 101:sc= 0.703 USER MOD Set 3.2: A 62 LYS NZ :NH3+ -156:sc= -2.12! (180deg=-3.87!) USER MOD Single : A 9 LYS NZ :NH3+ 150:sc= -0.301 (180deg=-0.95) USER MOD Single : A 15 TYR OH : rot 62:sc= 0.195 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 143:sc= 0.0502 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00232) USER MOD Single : A 34 ASN : amide:sc= 0.611 K(o=0.61,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0974) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 GLN : amide:sc= -1.26 K(o=-1.3,f=-2.6!) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 SER OG : rot 180:sc= -0.0191 USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 83 GLN : amide:sc= -0.113 K(o=-0.11,f=-0.79) USER MOD Single : A 84 GLN :FLIP amide:sc= -0.103 F(o=-2.4!,f=-0.1) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 TYR OH : rot 15:sc= 0.639 USER MOD ----------------------------------------------------------------- ATOM 83 N LYS A 9 9.265 11.341 4.308 1.00 0.00 N ATOM 84 CA LYS A 9 9.646 10.572 3.129 1.00 0.00 C ATOM 85 C LYS A 9 8.653 10.792 1.992 1.00 0.00 C ATOM 86 O LYS A 9 7.507 11.190 2.204 1.00 0.00 O ATOM 87 CB LYS A 9 9.725 9.082 3.470 1.00 0.00 C ATOM 88 CG LYS A 9 11.017 8.684 4.162 1.00 0.00 C ATOM 89 CD LYS A 9 10.849 8.634 5.671 1.00 0.00 C ATOM 90 CE LYS A 9 12.131 9.028 6.388 1.00 0.00 C ATOM 91 NZ LYS A 9 12.574 10.401 6.017 1.00 0.00 N ATOM 0 HA LYS A 9 10.627 10.916 2.803 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.884 8.820 4.111 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.620 8.502 2.553 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.340 7.708 3.798 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.802 9.395 3.906 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.043 9.304 5.971 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.557 7.628 5.972 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.975 8.975 7.466 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.918 8.314 6.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.084 10.829 6.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.204 10.351 5.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.744 10.983 5.784 1.00 0.00 H new ATOM 105 N PRO A 10 9.100 10.527 0.755 1.00 0.00 N ATOM 106 CA PRO A 10 8.265 10.688 -0.439 1.00 0.00 C ATOM 107 C PRO A 10 7.153 9.648 -0.513 1.00 0.00 C ATOM 108 O PRO A 10 6.033 9.952 -0.923 1.00 0.00 O ATOM 109 CB PRO A 10 9.255 10.495 -1.591 1.00 0.00 C ATOM 110 CG PRO A 10 10.344 9.655 -1.019 1.00 0.00 C ATOM 111 CD PRO A 10 10.454 10.050 0.428 1.00 0.00 C ATOM 0 HA PRO A 10 7.755 11.651 -0.453 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.782 10.004 -2.441 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.638 11.451 -1.948 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.112 8.595 -1.118 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.285 9.825 -1.543 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.745 9.206 1.054 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.201 10.829 0.576 1.00 0.00 H new ATOM 119 N TRP A 11 7.468 8.421 -0.112 1.00 0.00 N ATOM 120 CA TRP A 11 6.494 7.336 -0.133 1.00 0.00 C ATOM 121 C TRP A 11 6.131 6.904 1.284 1.00 0.00 C ATOM 122 O TRP A 11 6.944 7.009 2.202 1.00 0.00 O ATOM 123 CB TRP A 11 7.043 6.145 -0.918 1.00 0.00 C ATOM 124 CG TRP A 11 7.145 6.401 -2.392 1.00 0.00 C ATOM 125 CD1 TRP A 11 8.237 6.862 -3.069 1.00 0.00 C ATOM 126 CD2 TRP A 11 6.115 6.212 -3.368 1.00 0.00 C ATOM 127 NE1 TRP A 11 7.948 6.972 -4.408 1.00 0.00 N ATOM 128 CE2 TRP A 11 6.653 6.578 -4.617 1.00 0.00 C ATOM 129 CE3 TRP A 11 4.791 5.768 -3.309 1.00 0.00 C ATOM 130 CZ2 TRP A 11 5.912 6.514 -5.794 1.00 0.00 C ATOM 131 CZ3 TRP A 11 4.057 5.705 -4.478 1.00 0.00 C ATOM 132 CH2 TRP A 11 4.618 6.075 -5.707 1.00 0.00 C ATOM 0 H TRP A 11 8.390 8.153 0.231 1.00 0.00 H new ATOM 0 HA TRP A 11 5.592 7.700 -0.624 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.029 5.888 -0.532 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.400 5.281 -0.750 1.00 0.00 H new ATOM 0 HD1 TRP A 11 9.188 7.105 -2.619 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.593 7.295 -5.129 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.350 5.479 -2.367 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.343 6.800 -6.742 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.033 5.364 -4.444 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.018 6.013 -6.603 1.00 0.00 H new ATOM 143 N ARG A 12 4.906 6.417 1.454 1.00 0.00 N ATOM 144 CA ARG A 12 4.437 5.969 2.760 1.00 0.00 C ATOM 145 C ARG A 12 3.983 4.513 2.704 1.00 0.00 C ATOM 146 O ARG A 12 3.434 4.061 1.700 1.00 0.00 O ATOM 147 CB ARG A 12 3.287 6.855 3.243 1.00 0.00 C ATOM 148 CG ARG A 12 1.943 6.498 2.627 1.00 0.00 C ATOM 149 CD ARG A 12 0.882 7.532 2.969 1.00 0.00 C ATOM 150 NE ARG A 12 0.515 7.493 4.382 1.00 0.00 N ATOM 151 CZ ARG A 12 -0.129 8.476 5.002 1.00 0.00 C ATOM 152 NH1 ARG A 12 -0.476 9.569 4.336 1.00 0.00 N ATOM 153 NH2 ARG A 12 -0.427 8.367 6.290 1.00 0.00 N ATOM 0 H ARG A 12 4.221 6.323 0.704 1.00 0.00 H new ATOM 0 HA ARG A 12 5.266 6.046 3.463 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.212 6.779 4.328 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.519 7.895 3.012 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.046 6.425 1.544 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.626 5.518 2.984 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.251 8.526 2.718 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.004 7.357 2.359 1.00 0.00 H new ATOM 0 HE ARG A 12 0.767 6.666 4.923 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.249 9.656 3.346 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.970 10.322 4.814 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.162 7.528 6.806 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.921 9.122 6.765 1.00 0.00 H new ATOM 167 N ALA A 13 4.217 3.784 3.791 1.00 0.00 N ATOM 168 CA ALA A 13 3.832 2.381 3.866 1.00 0.00 C ATOM 169 C ALA A 13 3.102 2.081 5.172 1.00 0.00 C ATOM 170 O ALA A 13 3.611 2.363 6.256 1.00 0.00 O ATOM 171 CB ALA A 13 5.056 1.489 3.727 1.00 0.00 C ATOM 0 H ALA A 13 4.671 4.142 4.631 1.00 0.00 H new ATOM 0 HA ALA A 13 3.149 2.173 3.042 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.753 0.444 3.785 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.535 1.675 2.766 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.759 1.708 4.531 1.00 0.00 H new ATOM 177 N GLU A 14 1.907 1.510 5.059 1.00 0.00 N ATOM 178 CA GLU A 14 1.108 1.174 6.232 1.00 0.00 C ATOM 179 C GLU A 14 -0.160 0.425 5.830 1.00 0.00 C ATOM 180 O GLU A 14 -0.696 0.630 4.741 1.00 0.00 O ATOM 181 CB GLU A 14 0.741 2.442 7.006 1.00 0.00 C ATOM 182 CG GLU A 14 -0.030 3.458 6.180 1.00 0.00 C ATOM 183 CD GLU A 14 -0.176 4.793 6.885 1.00 0.00 C ATOM 184 OE1 GLU A 14 -0.953 4.866 7.859 1.00 0.00 O ATOM 185 OE2 GLU A 14 0.487 5.763 6.462 1.00 0.00 O ATOM 0 H GLU A 14 1.471 1.271 4.168 1.00 0.00 H new ATOM 0 HA GLU A 14 1.705 0.525 6.873 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.145 2.167 7.876 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.654 2.907 7.379 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.479 3.608 5.228 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.019 3.061 5.953 1.00 0.00 H new ATOM 192 N TYR A 15 -0.633 -0.443 6.717 1.00 0.00 N ATOM 193 CA TYR A 15 -1.835 -1.225 6.455 1.00 0.00 C ATOM 194 C TYR A 15 -3.090 -0.390 6.691 1.00 0.00 C ATOM 195 O TYR A 15 -3.264 0.202 7.756 1.00 0.00 O ATOM 196 CB TYR A 15 -1.863 -2.470 7.343 1.00 0.00 C ATOM 197 CG TYR A 15 -0.964 -3.583 6.853 1.00 0.00 C ATOM 198 CD1 TYR A 15 -1.352 -4.404 5.802 1.00 0.00 C ATOM 199 CD2 TYR A 15 0.273 -3.814 7.442 1.00 0.00 C ATOM 200 CE1 TYR A 15 -0.535 -5.423 5.352 1.00 0.00 C ATOM 201 CE2 TYR A 15 1.098 -4.829 6.997 1.00 0.00 C ATOM 202 CZ TYR A 15 0.689 -5.631 5.952 1.00 0.00 C ATOM 203 OH TYR A 15 1.507 -6.644 5.507 1.00 0.00 O ATOM 0 H TYR A 15 -0.202 -0.623 7.624 1.00 0.00 H new ATOM 0 HA TYR A 15 -1.816 -1.533 5.410 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.565 -2.192 8.354 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -2.886 -2.840 7.403 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.309 -4.243 5.328 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.595 -3.189 8.262 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.853 -6.053 4.535 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.058 -4.993 7.465 1.00 0.00 H new ATOM 0 HH TYR A 15 1.747 -6.483 4.570 1.00 0.00 H new ATOM 213 N ALA A 16 -3.962 -0.349 5.690 1.00 0.00 N ATOM 214 CA ALA A 16 -5.203 0.410 5.788 1.00 0.00 C ATOM 215 C ALA A 16 -5.998 0.005 7.024 1.00 0.00 C ATOM 216 O ALA A 16 -5.909 -1.132 7.487 1.00 0.00 O ATOM 217 CB ALA A 16 -6.041 0.217 4.533 1.00 0.00 C ATOM 0 H ALA A 16 -3.832 -0.833 4.801 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.947 1.465 5.882 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.964 0.790 4.620 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.481 0.563 3.664 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.279 -0.840 4.414 1.00 0.00 H new ATOM 223 N LYS A 17 -6.774 0.943 7.556 1.00 0.00 N ATOM 224 CA LYS A 17 -7.586 0.685 8.739 1.00 0.00 C ATOM 225 C LYS A 17 -9.058 0.532 8.367 1.00 0.00 C ATOM 226 O LYS A 17 -9.846 -0.025 9.130 1.00 0.00 O ATOM 227 CB LYS A 17 -7.421 1.818 9.754 1.00 0.00 C ATOM 228 CG LYS A 17 -6.134 1.733 10.556 1.00 0.00 C ATOM 229 CD LYS A 17 -6.322 0.924 11.829 1.00 0.00 C ATOM 230 CE LYS A 17 -7.142 1.686 12.858 1.00 0.00 C ATOM 231 NZ LYS A 17 -6.290 2.564 13.707 1.00 0.00 N ATOM 0 H LYS A 17 -6.858 1.890 7.186 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.244 -0.248 9.186 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.449 2.772 9.228 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.268 1.806 10.440 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.354 1.277 9.946 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.795 2.738 10.809 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.817 -0.018 11.593 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.348 0.675 12.250 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.892 2.291 12.349 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.678 0.979 13.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.886 3.066 14.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.590 1.984 14.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.798 3.256 13.106 1.00 0.00 H new ATOM 245 N SER A 18 -9.420 1.030 7.189 1.00 0.00 N ATOM 246 CA SER A 18 -10.797 0.951 6.716 1.00 0.00 C ATOM 247 C SER A 18 -10.843 0.791 5.200 1.00 0.00 C ATOM 248 O SER A 18 -9.829 0.941 4.518 1.00 0.00 O ATOM 249 CB SER A 18 -11.574 2.201 7.132 1.00 0.00 C ATOM 250 OG SER A 18 -11.658 2.304 8.543 1.00 0.00 O ATOM 0 H SER A 18 -8.779 1.493 6.545 1.00 0.00 H new ATOM 0 HA SER A 18 -11.261 0.075 7.170 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.085 3.088 6.728 1.00 0.00 H new ATOM 0 HB3 SER A 18 -12.577 2.168 6.706 1.00 0.00 H new ATOM 0 HG SER A 18 -12.158 3.112 8.783 1.00 0.00 H new ATOM 256 N SER A 19 -12.027 0.485 4.679 1.00 0.00 N ATOM 257 CA SER A 19 -12.206 0.301 3.244 1.00 0.00 C ATOM 258 C SER A 19 -12.876 1.520 2.618 1.00 0.00 C ATOM 259 O SER A 19 -13.738 1.391 1.750 1.00 0.00 O ATOM 260 CB SER A 19 -13.042 -0.951 2.969 1.00 0.00 C ATOM 261 OG SER A 19 -12.675 -2.010 3.837 1.00 0.00 O ATOM 0 H SER A 19 -12.876 0.359 5.229 1.00 0.00 H new ATOM 0 HA SER A 19 -11.221 0.179 2.794 1.00 0.00 H new ATOM 0 HB2 SER A 19 -14.100 -0.721 3.097 1.00 0.00 H new ATOM 0 HB3 SER A 19 -12.907 -1.262 1.933 1.00 0.00 H new ATOM 0 HG SER A 19 -12.661 -2.853 3.337 1.00 0.00 H new ATOM 267 N ARG A 20 -12.472 2.704 3.067 1.00 0.00 N ATOM 268 CA ARG A 20 -13.033 3.948 2.554 1.00 0.00 C ATOM 269 C ARG A 20 -12.192 4.489 1.401 1.00 0.00 C ATOM 270 O ARG A 20 -12.725 5.010 0.422 1.00 0.00 O ATOM 271 CB ARG A 20 -13.121 4.992 3.669 1.00 0.00 C ATOM 272 CG ARG A 20 -14.156 4.662 4.732 1.00 0.00 C ATOM 273 CD ARG A 20 -15.569 4.907 4.228 1.00 0.00 C ATOM 274 NE ARG A 20 -16.574 4.319 5.110 1.00 0.00 N ATOM 275 CZ ARG A 20 -17.021 4.911 6.211 1.00 0.00 C ATOM 276 NH1 ARG A 20 -16.556 6.102 6.564 1.00 0.00 N ATOM 277 NH2 ARG A 20 -17.937 4.313 6.963 1.00 0.00 N ATOM 0 H ARG A 20 -11.758 2.828 3.785 1.00 0.00 H new ATOM 0 HA ARG A 20 -14.036 3.738 2.183 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.144 5.088 4.143 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -13.360 5.961 3.230 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.051 3.619 5.032 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -13.974 5.269 5.619 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -15.743 5.980 4.144 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -15.675 4.488 3.227 1.00 0.00 H new ATOM 0 HE ARG A 20 -16.953 3.404 4.867 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -15.853 6.566 5.989 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -16.902 6.554 7.411 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -18.298 3.397 6.695 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -18.280 4.769 7.809 1.00 0.00 H new ATOM 291 N SER A 21 -10.875 4.362 1.526 1.00 0.00 N ATOM 292 CA SER A 21 -9.960 4.842 0.497 1.00 0.00 C ATOM 293 C SER A 21 -10.014 3.947 -0.738 1.00 0.00 C ATOM 294 O SER A 21 -10.172 2.731 -0.631 1.00 0.00 O ATOM 295 CB SER A 21 -8.530 4.895 1.040 1.00 0.00 C ATOM 296 OG SER A 21 -7.583 4.871 -0.013 1.00 0.00 O ATOM 0 H SER A 21 -10.418 3.931 2.329 1.00 0.00 H new ATOM 0 HA SER A 21 -10.270 5.847 0.210 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.396 5.800 1.633 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.359 4.049 1.706 1.00 0.00 H new ATOM 0 HG SER A 21 -6.830 5.457 0.211 1.00 0.00 H new ATOM 302 N SER A 22 -9.880 4.559 -1.910 1.00 0.00 N ATOM 303 CA SER A 22 -9.918 3.820 -3.167 1.00 0.00 C ATOM 304 C SER A 22 -8.683 4.121 -4.010 1.00 0.00 C ATOM 305 O SER A 22 -8.297 5.278 -4.179 1.00 0.00 O ATOM 306 CB SER A 22 -11.183 4.171 -3.952 1.00 0.00 C ATOM 307 OG SER A 22 -12.332 4.099 -3.126 1.00 0.00 O ATOM 0 H SER A 22 -9.744 5.564 -2.016 1.00 0.00 H new ATOM 0 HA SER A 22 -9.928 2.755 -2.934 1.00 0.00 H new ATOM 0 HB2 SER A 22 -11.091 5.175 -4.366 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.293 3.488 -4.794 1.00 0.00 H new ATOM 0 HG SER A 22 -13.127 4.329 -3.651 1.00 0.00 H new ATOM 313 N CYS A 23 -8.065 3.070 -4.539 1.00 0.00 N ATOM 314 CA CYS A 23 -6.873 3.218 -5.365 1.00 0.00 C ATOM 315 C CYS A 23 -7.133 4.168 -6.530 1.00 0.00 C ATOM 316 O CYS A 23 -8.280 4.391 -6.920 1.00 0.00 O ATOM 317 CB CYS A 23 -6.421 1.855 -5.895 1.00 0.00 C ATOM 318 SG CYS A 23 -4.913 1.917 -6.914 1.00 0.00 S ATOM 0 H CYS A 23 -8.371 2.106 -4.410 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.082 3.640 -4.745 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.249 1.188 -5.051 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.228 1.421 -6.485 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.555 0.709 -7.233 1.00 0.00 H new ATOM 323 N LYS A 24 -6.061 4.726 -7.083 1.00 0.00 N ATOM 324 CA LYS A 24 -6.172 5.651 -8.204 1.00 0.00 C ATOM 325 C LYS A 24 -5.699 4.995 -9.498 1.00 0.00 C ATOM 326 O LYS A 24 -6.156 5.345 -10.587 1.00 0.00 O ATOM 327 CB LYS A 24 -5.353 6.915 -7.932 1.00 0.00 C ATOM 328 CG LYS A 24 -5.775 7.652 -6.673 1.00 0.00 C ATOM 329 CD LYS A 24 -6.924 8.608 -6.945 1.00 0.00 C ATOM 330 CE LYS A 24 -6.999 9.703 -5.892 1.00 0.00 C ATOM 331 NZ LYS A 24 -8.191 10.576 -6.083 1.00 0.00 N ATOM 0 H LYS A 24 -5.105 4.553 -6.772 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.222 5.923 -8.317 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.300 6.645 -7.850 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.444 7.588 -8.785 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.073 6.932 -5.911 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.926 8.207 -6.273 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.800 9.057 -7.930 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.863 8.054 -6.963 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.035 9.252 -4.901 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.094 10.309 -5.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.206 11.309 -5.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.145 11.027 -7.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.056 10.002 -6.018 1.00 0.00 H new ATOM 345 N THR A 25 -4.781 4.042 -9.373 1.00 0.00 N ATOM 346 CA THR A 25 -4.247 3.338 -10.532 1.00 0.00 C ATOM 347 C THR A 25 -5.313 2.466 -11.184 1.00 0.00 C ATOM 348 O THR A 25 -5.514 2.517 -12.398 1.00 0.00 O ATOM 349 CB THR A 25 -3.043 2.457 -10.148 1.00 0.00 C ATOM 350 OG1 THR A 25 -1.877 3.270 -9.972 1.00 0.00 O ATOM 351 CG2 THR A 25 -2.778 1.407 -11.217 1.00 0.00 C ATOM 0 H THR A 25 -4.392 3.740 -8.480 1.00 0.00 H new ATOM 0 HA THR A 25 -3.920 4.098 -11.241 1.00 0.00 H new ATOM 0 HB THR A 25 -3.276 1.949 -9.212 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.722 3.417 -9.016 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.924 0.797 -10.924 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.656 0.771 -11.328 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.564 1.899 -12.166 1.00 0.00 H new ATOM 359 N CYS A 26 -5.995 1.665 -10.372 1.00 0.00 N ATOM 360 CA CYS A 26 -7.041 0.781 -10.870 1.00 0.00 C ATOM 361 C CYS A 26 -8.424 1.357 -10.579 1.00 0.00 C ATOM 362 O CYS A 26 -9.421 0.937 -11.167 1.00 0.00 O ATOM 363 CB CYS A 26 -6.911 -0.605 -10.236 1.00 0.00 C ATOM 364 SG CYS A 26 -7.138 -0.621 -8.429 1.00 0.00 S ATOM 0 H CYS A 26 -5.841 1.610 -9.365 1.00 0.00 H new ATOM 0 HA CYS A 26 -6.923 0.692 -11.950 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -7.646 -1.270 -10.689 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.927 -1.009 -10.471 1.00 0.00 H new ATOM 0 HG CYS A 26 -6.314 0.222 -7.881 1.00 0.00 H new ATOM 369 N LYS A 27 -8.477 2.322 -9.667 1.00 0.00 N ATOM 370 CA LYS A 27 -9.736 2.959 -9.298 1.00 0.00 C ATOM 371 C LYS A 27 -10.625 1.994 -8.519 1.00 0.00 C ATOM 372 O LYS A 27 -11.836 1.942 -8.733 1.00 0.00 O ATOM 373 CB LYS A 27 -10.469 3.449 -10.548 1.00 0.00 C ATOM 374 CG LYS A 27 -9.586 4.234 -11.503 1.00 0.00 C ATOM 375 CD LYS A 27 -9.228 5.598 -10.938 1.00 0.00 C ATOM 376 CE LYS A 27 -10.400 6.564 -11.029 1.00 0.00 C ATOM 377 NZ LYS A 27 -9.973 7.975 -10.820 1.00 0.00 N ATOM 0 H LYS A 27 -7.662 2.680 -9.169 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.510 3.813 -8.660 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.886 2.590 -11.075 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.308 4.075 -10.245 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.674 3.671 -11.703 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -10.100 4.358 -12.456 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.922 5.493 -9.897 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.376 6.006 -11.482 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.874 6.469 -12.006 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -11.149 6.297 -10.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.800 8.602 -10.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.544 8.072 -9.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.277 8.238 -11.546 1.00 0.00 H new ATOM 391 N SER A 28 -10.016 1.234 -7.615 1.00 0.00 N ATOM 392 CA SER A 28 -10.753 0.270 -6.806 1.00 0.00 C ATOM 393 C SER A 28 -10.699 0.646 -5.329 1.00 0.00 C ATOM 394 O SER A 28 -10.073 1.637 -4.951 1.00 0.00 O ATOM 395 CB SER A 28 -10.185 -1.136 -7.007 1.00 0.00 C ATOM 396 OG SER A 28 -9.951 -1.400 -8.380 1.00 0.00 O ATOM 0 H SER A 28 -9.015 1.267 -7.424 1.00 0.00 H new ATOM 0 HA SER A 28 -11.794 0.283 -7.128 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.254 -1.239 -6.450 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.880 -1.873 -6.605 1.00 0.00 H new ATOM 0 HG SER A 28 -8.989 -1.502 -8.534 1.00 0.00 H new ATOM 402 N VAL A 29 -11.360 -0.152 -4.496 1.00 0.00 N ATOM 403 CA VAL A 29 -11.387 0.095 -3.060 1.00 0.00 C ATOM 404 C VAL A 29 -10.267 -0.659 -2.351 1.00 0.00 C ATOM 405 O VAL A 29 -9.965 -1.804 -2.689 1.00 0.00 O ATOM 406 CB VAL A 29 -12.737 -0.318 -2.445 1.00 0.00 C ATOM 407 CG1 VAL A 29 -12.551 -0.778 -1.007 1.00 0.00 C ATOM 408 CG2 VAL A 29 -13.730 0.832 -2.521 1.00 0.00 C ATOM 0 H VAL A 29 -11.884 -0.975 -4.792 1.00 0.00 H new ATOM 0 HA VAL A 29 -11.245 1.167 -2.921 1.00 0.00 H new ATOM 0 HB VAL A 29 -13.138 -1.153 -3.019 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -13.516 -1.066 -0.589 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -11.876 -1.633 -0.983 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -12.128 0.035 -0.417 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -14.679 0.523 -2.082 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -13.338 1.688 -1.972 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -13.886 1.110 -3.563 1.00 0.00 H new ATOM 418 N ILE A 30 -9.654 -0.009 -1.368 1.00 0.00 N ATOM 419 CA ILE A 30 -8.568 -0.619 -0.611 1.00 0.00 C ATOM 420 C ILE A 30 -9.026 -1.010 0.790 1.00 0.00 C ATOM 421 O ILE A 30 -8.918 -0.225 1.731 1.00 0.00 O ATOM 422 CB ILE A 30 -7.359 0.329 -0.497 1.00 0.00 C ATOM 423 CG1 ILE A 30 -6.872 0.738 -1.888 1.00 0.00 C ATOM 424 CG2 ILE A 30 -6.238 -0.334 0.289 1.00 0.00 C ATOM 425 CD1 ILE A 30 -6.124 2.053 -1.904 1.00 0.00 C ATOM 0 H ILE A 30 -9.891 0.940 -1.077 1.00 0.00 H new ATOM 0 HA ILE A 30 -8.268 -1.514 -1.156 1.00 0.00 H new ATOM 0 HB ILE A 30 -7.669 1.227 0.038 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -6.223 -0.045 -2.282 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.729 0.809 -2.558 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -5.391 0.348 0.361 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -6.592 -0.580 1.290 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -5.927 -1.246 -0.220 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.809 2.280 -2.922 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.776 2.847 -1.541 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.247 1.981 -1.260 1.00 0.00 H new ATOM 437 N ASN A 31 -9.537 -2.230 0.921 1.00 0.00 N ATOM 438 CA ASN A 31 -10.011 -2.727 2.207 1.00 0.00 C ATOM 439 C ASN A 31 -8.898 -2.687 3.250 1.00 0.00 C ATOM 440 O ASN A 31 -7.716 -2.773 2.916 1.00 0.00 O ATOM 441 CB ASN A 31 -10.539 -4.156 2.063 1.00 0.00 C ATOM 442 CG ASN A 31 -11.569 -4.283 0.957 1.00 0.00 C ATOM 443 OD1 ASN A 31 -12.745 -3.707 1.176 1.00 0.00 O flip ATOM 444 ND2 ASN A 31 -11.310 -4.891 -0.081 1.00 0.00 N flip ATOM 0 H ASN A 31 -9.633 -2.893 0.152 1.00 0.00 H new ATOM 0 HA ASN A 31 -10.822 -2.080 2.541 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -9.706 -4.829 1.859 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -10.982 -4.474 3.007 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -10.392 -5.318 -0.206 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -12.013 -4.968 -0.816 1.00 0.00 H new ATOM 451 N LYS A 32 -9.283 -2.556 4.514 1.00 0.00 N ATOM 452 CA LYS A 32 -8.320 -2.506 5.607 1.00 0.00 C ATOM 453 C LYS A 32 -7.548 -3.818 5.712 1.00 0.00 C ATOM 454 O LYS A 32 -7.971 -4.841 5.176 1.00 0.00 O ATOM 455 CB LYS A 32 -9.032 -2.214 6.930 1.00 0.00 C ATOM 456 CG LYS A 32 -9.656 -3.443 7.569 1.00 0.00 C ATOM 457 CD LYS A 32 -10.983 -3.114 8.232 1.00 0.00 C ATOM 458 CE LYS A 32 -10.799 -2.753 9.698 1.00 0.00 C ATOM 459 NZ LYS A 32 -10.596 -3.962 10.545 1.00 0.00 N ATOM 0 H LYS A 32 -10.257 -2.482 4.807 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.613 -1.704 5.398 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.319 -1.775 7.627 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.810 -1.470 6.758 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.808 -4.211 6.811 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.971 -3.857 8.309 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -11.457 -2.284 7.708 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -11.655 -3.968 8.148 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.942 -2.087 9.804 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.673 -2.205 10.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.508 -3.677 11.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.409 -4.601 10.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.728 -4.453 10.248 1.00 0.00 H new ATOM 473 N GLU A 33 -6.415 -3.779 6.407 1.00 0.00 N ATOM 474 CA GLU A 33 -5.586 -4.965 6.582 1.00 0.00 C ATOM 475 C GLU A 33 -4.851 -5.311 5.289 1.00 0.00 C ATOM 476 O GLU A 33 -4.484 -6.462 5.061 1.00 0.00 O ATOM 477 CB GLU A 33 -6.442 -6.152 7.028 1.00 0.00 C ATOM 478 CG GLU A 33 -7.521 -5.781 8.031 1.00 0.00 C ATOM 479 CD GLU A 33 -7.816 -6.899 9.011 1.00 0.00 C ATOM 480 OE1 GLU A 33 -6.853 -7.521 9.508 1.00 0.00 O ATOM 481 OE2 GLU A 33 -9.008 -7.154 9.281 1.00 0.00 O ATOM 0 H GLU A 33 -6.051 -2.939 6.857 1.00 0.00 H new ATOM 0 HA GLU A 33 -4.847 -4.749 7.354 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -6.911 -6.601 6.152 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -5.795 -6.911 7.467 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -7.210 -4.893 8.582 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -8.435 -5.521 7.496 1.00 0.00 H new ATOM 488 N ASN A 34 -4.643 -4.304 4.447 1.00 0.00 N ATOM 489 CA ASN A 34 -3.954 -4.501 3.176 1.00 0.00 C ATOM 490 C ASN A 34 -2.763 -3.556 3.051 1.00 0.00 C ATOM 491 O ASN A 34 -2.817 -2.410 3.498 1.00 0.00 O ATOM 492 CB ASN A 34 -4.919 -4.282 2.010 1.00 0.00 C ATOM 493 CG ASN A 34 -5.719 -5.527 1.679 1.00 0.00 C ATOM 494 OD1 ASN A 34 -5.174 -6.516 1.189 1.00 0.00 O ATOM 495 ND2 ASN A 34 -7.019 -5.483 1.945 1.00 0.00 N ATOM 0 H ASN A 34 -4.941 -3.344 4.621 1.00 0.00 H new ATOM 0 HA ASN A 34 -3.586 -5.526 3.145 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -5.602 -3.469 2.256 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.356 -3.971 1.130 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -7.609 -6.291 1.743 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -7.428 -4.642 2.351 1.00 0.00 H new ATOM 502 N PHE A 35 -1.689 -4.044 2.439 1.00 0.00 N ATOM 503 CA PHE A 35 -0.484 -3.243 2.255 1.00 0.00 C ATOM 504 C PHE A 35 -0.613 -2.340 1.032 1.00 0.00 C ATOM 505 O PHE A 35 -0.667 -2.817 -0.102 1.00 0.00 O ATOM 506 CB PHE A 35 0.739 -4.150 2.106 1.00 0.00 C ATOM 507 CG PHE A 35 1.950 -3.441 1.569 1.00 0.00 C ATOM 508 CD1 PHE A 35 2.147 -2.093 1.820 1.00 0.00 C ATOM 509 CD2 PHE A 35 2.890 -4.123 0.814 1.00 0.00 C ATOM 510 CE1 PHE A 35 3.260 -1.438 1.328 1.00 0.00 C ATOM 511 CE2 PHE A 35 4.005 -3.473 0.319 1.00 0.00 C ATOM 512 CZ PHE A 35 4.189 -2.129 0.575 1.00 0.00 C ATOM 0 H PHE A 35 -1.628 -4.990 2.062 1.00 0.00 H new ATOM 0 HA PHE A 35 -0.357 -2.615 3.137 1.00 0.00 H new ATOM 0 HB2 PHE A 35 0.982 -4.582 3.077 1.00 0.00 H new ATOM 0 HB3 PHE A 35 0.489 -4.978 1.443 1.00 0.00 H new ATOM 0 HD1 PHE A 35 1.423 -1.548 2.407 1.00 0.00 H new ATOM 0 HD2 PHE A 35 2.750 -5.174 0.610 1.00 0.00 H new ATOM 0 HE1 PHE A 35 3.403 -0.387 1.532 1.00 0.00 H new ATOM 0 HE2 PHE A 35 4.731 -4.016 -0.267 1.00 0.00 H new ATOM 0 HZ PHE A 35 5.058 -1.619 0.187 1.00 0.00 H new ATOM 522 N ARG A 36 -0.663 -1.034 1.271 1.00 0.00 N ATOM 523 CA ARG A 36 -0.788 -0.063 0.190 1.00 0.00 C ATOM 524 C ARG A 36 0.369 0.932 0.217 1.00 0.00 C ATOM 525 O ARG A 36 1.228 0.878 1.097 1.00 0.00 O ATOM 526 CB ARG A 36 -2.119 0.683 0.297 1.00 0.00 C ATOM 527 CG ARG A 36 -2.333 1.358 1.642 1.00 0.00 C ATOM 528 CD ARG A 36 -3.553 2.265 1.622 1.00 0.00 C ATOM 529 NE ARG A 36 -3.647 3.082 2.829 1.00 0.00 N ATOM 530 CZ ARG A 36 -4.743 3.741 3.187 1.00 0.00 C ATOM 531 NH1 ARG A 36 -5.834 3.678 2.435 1.00 0.00 N ATOM 532 NH2 ARG A 36 -4.751 4.463 4.300 1.00 0.00 N ATOM 0 H ARG A 36 -0.619 -0.623 2.204 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.758 -0.604 -0.756 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.168 1.436 -0.490 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.934 -0.018 0.118 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.455 0.600 2.416 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.449 1.941 1.903 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.508 2.914 0.747 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.454 1.659 1.523 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.826 3.150 3.430 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.832 3.122 1.580 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.674 4.185 2.712 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.915 4.512 4.882 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.593 4.969 4.574 1.00 0.00 H new ATOM 546 N LEU A 37 0.384 1.838 -0.754 1.00 0.00 N ATOM 547 CA LEU A 37 1.436 2.846 -0.843 1.00 0.00 C ATOM 548 C LEU A 37 0.845 4.226 -1.114 1.00 0.00 C ATOM 549 O LEU A 37 -0.027 4.383 -1.966 1.00 0.00 O ATOM 550 CB LEU A 37 2.430 2.478 -1.946 1.00 0.00 C ATOM 551 CG LEU A 37 3.348 1.291 -1.654 1.00 0.00 C ATOM 552 CD1 LEU A 37 4.188 0.953 -2.875 1.00 0.00 C ATOM 553 CD2 LEU A 37 4.239 1.588 -0.456 1.00 0.00 C ATOM 0 H LEU A 37 -0.319 1.896 -1.490 1.00 0.00 H new ATOM 0 HA LEU A 37 1.959 2.876 0.113 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.869 2.263 -2.856 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.051 3.349 -2.153 1.00 0.00 H new ATOM 0 HG LEU A 37 2.728 0.427 -1.415 1.00 0.00 H new ATOM 0 HD11 LEU A 37 4.835 0.106 -2.648 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.533 0.697 -3.708 1.00 0.00 H new ATOM 0 HD13 LEU A 37 4.799 1.814 -3.146 1.00 0.00 H new ATOM 0 HD21 LEU A 37 4.886 0.732 -0.263 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.851 2.465 -0.666 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.619 1.780 0.420 1.00 0.00 H new ATOM 565 N GLY A 38 1.330 5.226 -0.383 1.00 0.00 N ATOM 566 CA GLY A 38 0.840 6.580 -0.560 1.00 0.00 C ATOM 567 C GLY A 38 1.942 7.549 -0.940 1.00 0.00 C ATOM 568 O GLY A 38 2.868 7.785 -0.163 1.00 0.00 O ATOM 0 H GLY A 38 2.053 5.122 0.328 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.071 6.587 -1.333 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.367 6.916 0.363 1.00 0.00 H new ATOM 572 N LYS A 39 1.845 8.113 -2.139 1.00 0.00 N ATOM 573 CA LYS A 39 2.840 9.062 -2.622 1.00 0.00 C ATOM 574 C LYS A 39 2.571 10.460 -2.074 1.00 0.00 C ATOM 575 O LYS A 39 1.569 11.089 -2.415 1.00 0.00 O ATOM 576 CB LYS A 39 2.843 9.095 -4.152 1.00 0.00 C ATOM 577 CG LYS A 39 3.960 9.940 -4.740 1.00 0.00 C ATOM 578 CD LYS A 39 4.388 9.428 -6.106 1.00 0.00 C ATOM 579 CE LYS A 39 5.853 9.729 -6.381 1.00 0.00 C ATOM 580 NZ LYS A 39 6.119 9.908 -7.835 1.00 0.00 N ATOM 0 H LYS A 39 1.086 7.929 -2.795 1.00 0.00 H new ATOM 0 HA LYS A 39 3.818 8.735 -2.269 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.933 8.076 -4.529 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.885 9.481 -4.501 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.628 10.975 -4.826 1.00 0.00 H new ATOM 0 HG3 LYS A 39 4.815 9.935 -4.064 1.00 0.00 H new ATOM 0 HD2 LYS A 39 4.220 8.352 -6.161 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.770 9.887 -6.878 1.00 0.00 H new ATOM 0 HE2 LYS A 39 6.145 10.632 -5.845 1.00 0.00 H new ATOM 0 HE3 LYS A 39 6.469 8.916 -5.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 7.128 10.112 -7.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 5.864 9.038 -8.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.550 10.700 -8.197 1.00 0.00 H new ATOM 594 N LEU A 40 3.471 10.940 -1.223 1.00 0.00 N ATOM 595 CA LEU A 40 3.332 12.265 -0.628 1.00 0.00 C ATOM 596 C LEU A 40 3.848 13.344 -1.574 1.00 0.00 C ATOM 597 O LEU A 40 5.055 13.498 -1.758 1.00 0.00 O ATOM 598 CB LEU A 40 4.087 12.331 0.700 1.00 0.00 C ATOM 599 CG LEU A 40 3.751 11.241 1.719 1.00 0.00 C ATOM 600 CD1 LEU A 40 4.644 11.363 2.944 1.00 0.00 C ATOM 601 CD2 LEU A 40 2.284 11.315 2.115 1.00 0.00 C ATOM 0 H LEU A 40 4.305 10.432 -0.929 1.00 0.00 H new ATOM 0 HA LEU A 40 2.273 12.445 -0.446 1.00 0.00 H new ATOM 0 HB2 LEU A 40 5.156 12.287 0.490 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.892 13.301 1.158 1.00 0.00 H new ATOM 0 HG LEU A 40 3.933 10.270 1.258 1.00 0.00 H new ATOM 0 HD11 LEU A 40 4.391 10.580 3.658 1.00 0.00 H new ATOM 0 HD12 LEU A 40 5.687 11.259 2.646 1.00 0.00 H new ATOM 0 HD13 LEU A 40 4.495 12.338 3.407 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.063 10.532 2.841 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.075 12.289 2.557 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.661 11.177 1.231 1.00 0.00 H new ATOM 613 N VAL A 41 2.924 14.091 -2.172 1.00 0.00 N ATOM 614 CA VAL A 41 3.286 15.158 -3.097 1.00 0.00 C ATOM 615 C VAL A 41 2.860 16.519 -2.558 1.00 0.00 C ATOM 616 O VAL A 41 1.669 16.797 -2.418 1.00 0.00 O ATOM 617 CB VAL A 41 2.645 14.943 -4.481 1.00 0.00 C ATOM 618 CG1 VAL A 41 3.137 13.643 -5.100 1.00 0.00 C ATOM 619 CG2 VAL A 41 1.128 14.951 -4.372 1.00 0.00 C ATOM 0 H VAL A 41 1.920 13.976 -2.032 1.00 0.00 H new ATOM 0 HA VAL A 41 4.371 15.134 -3.200 1.00 0.00 H new ATOM 0 HB VAL A 41 2.943 15.764 -5.133 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.674 13.507 -6.077 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.220 13.681 -5.214 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.870 12.808 -4.453 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.691 14.798 -5.359 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.807 14.151 -3.705 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.797 15.910 -3.974 1.00 0.00 H new ATOM 777 N MET A 52 -1.331 10.017 -2.484 1.00 0.00 N ATOM 778 CA MET A 52 -1.916 9.184 -3.529 1.00 0.00 C ATOM 779 C MET A 52 -1.974 7.724 -3.091 1.00 0.00 C ATOM 780 O MET A 52 -0.991 6.993 -3.206 1.00 0.00 O ATOM 781 CB MET A 52 -1.109 9.309 -4.822 1.00 0.00 C ATOM 782 CG MET A 52 -1.020 10.733 -5.348 1.00 0.00 C ATOM 783 SD MET A 52 -0.654 10.800 -7.112 1.00 0.00 S ATOM 784 CE MET A 52 -2.307 10.883 -7.798 1.00 0.00 C ATOM 0 HA MET A 52 -2.933 9.532 -3.709 1.00 0.00 H new ATOM 0 HB2 MET A 52 -0.101 8.930 -4.650 1.00 0.00 H new ATOM 0 HB3 MET A 52 -1.561 8.676 -5.585 1.00 0.00 H new ATOM 0 HG2 MET A 52 -1.962 11.246 -5.157 1.00 0.00 H new ATOM 0 HG3 MET A 52 -0.247 11.271 -4.800 1.00 0.00 H new ATOM 0 HE1 MET A 52 -2.248 10.930 -8.885 1.00 0.00 H new ATOM 0 HE2 MET A 52 -2.868 9.997 -7.503 1.00 0.00 H new ATOM 0 HE3 MET A 52 -2.812 11.774 -7.424 1.00 0.00 H new ATOM 794 N TRP A 53 -3.131 7.308 -2.589 1.00 0.00 N ATOM 795 CA TRP A 53 -3.316 5.935 -2.134 1.00 0.00 C ATOM 796 C TRP A 53 -3.457 4.983 -3.317 1.00 0.00 C ATOM 797 O TRP A 53 -4.371 5.119 -4.128 1.00 0.00 O ATOM 798 CB TRP A 53 -4.549 5.836 -1.234 1.00 0.00 C ATOM 799 CG TRP A 53 -4.345 6.438 0.123 1.00 0.00 C ATOM 800 CD1 TRP A 53 -5.094 7.419 0.706 1.00 0.00 C ATOM 801 CD2 TRP A 53 -3.322 6.098 1.066 1.00 0.00 C ATOM 802 NE1 TRP A 53 -4.599 7.711 1.954 1.00 0.00 N ATOM 803 CE2 TRP A 53 -3.512 6.913 2.199 1.00 0.00 C ATOM 804 CE3 TRP A 53 -2.265 5.184 1.064 1.00 0.00 C ATOM 805 CZ2 TRP A 53 -2.684 6.840 3.315 1.00 0.00 C ATOM 806 CZ3 TRP A 53 -1.444 5.113 2.173 1.00 0.00 C ATOM 807 CH2 TRP A 53 -1.657 5.936 3.286 1.00 0.00 C ATOM 0 H TRP A 53 -3.954 7.901 -2.487 1.00 0.00 H new ATOM 0 HA TRP A 53 -2.434 5.646 -1.563 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -5.387 6.334 -1.722 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -4.824 4.787 -1.121 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -5.950 7.896 0.253 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -4.979 8.408 2.594 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -2.093 4.545 0.211 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -2.846 7.474 4.174 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.624 4.411 2.182 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -0.998 5.856 4.138 1.00 0.00 H new ATOM 818 N ASN A 54 -2.545 4.020 -3.408 1.00 0.00 N ATOM 819 CA ASN A 54 -2.568 3.046 -4.493 1.00 0.00 C ATOM 820 C ASN A 54 -2.040 1.695 -4.022 1.00 0.00 C ATOM 821 O ASN A 54 -1.028 1.653 -3.324 1.00 0.00 O ATOM 822 CB ASN A 54 -1.735 3.548 -5.674 1.00 0.00 C ATOM 823 CG ASN A 54 -2.058 4.984 -6.041 1.00 0.00 C ATOM 824 OD1 ASN A 54 -3.127 5.274 -6.578 1.00 0.00 O ATOM 825 ND2 ASN A 54 -1.131 5.890 -5.752 1.00 0.00 N ATOM 0 H ASN A 54 -1.781 3.894 -2.744 1.00 0.00 H new ATOM 0 HA ASN A 54 -3.602 2.920 -4.814 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -0.676 3.468 -5.428 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -1.911 2.907 -6.538 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -1.291 6.872 -5.976 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -0.259 5.604 -5.306 1.00 0.00 H new ATOM 832 N HIS A 55 -2.729 0.631 -4.409 1.00 0.00 N ATOM 833 CA HIS A 55 -2.319 -0.708 -4.021 1.00 0.00 C ATOM 834 C HIS A 55 -0.816 -0.873 -4.254 1.00 0.00 C ATOM 835 O HIS A 55 -0.268 -0.472 -5.280 1.00 0.00 O ATOM 836 CB HIS A 55 -3.152 -1.764 -4.750 1.00 0.00 C ATOM 837 CG HIS A 55 -4.632 -1.688 -4.459 1.00 0.00 C ATOM 838 ND1 HIS A 55 -5.545 -1.159 -5.354 1.00 0.00 N ATOM 839 CD2 HIS A 55 -5.346 -2.079 -3.365 1.00 0.00 C ATOM 840 CE1 HIS A 55 -6.752 -1.234 -4.813 1.00 0.00 C ATOM 841 NE2 HIS A 55 -6.627 -1.804 -3.580 1.00 0.00 N ATOM 0 H HIS A 55 -3.568 0.669 -4.987 1.00 0.00 H new ATOM 0 HA HIS A 55 -2.504 -0.855 -2.957 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -2.997 -1.656 -5.824 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -2.788 -2.754 -4.473 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -4.939 -2.535 -2.475 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -7.673 -0.902 -5.268 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -7.391 -1.988 -2.930 1.00 0.00 H new ATOM 849 N ALA A 56 -0.158 -1.477 -3.271 1.00 0.00 N ATOM 850 CA ALA A 56 1.279 -1.711 -3.344 1.00 0.00 C ATOM 851 C ALA A 56 1.652 -2.441 -4.630 1.00 0.00 C ATOM 852 O ALA A 56 2.789 -2.361 -5.093 1.00 0.00 O ATOM 853 CB ALA A 56 1.748 -2.501 -2.131 1.00 0.00 C ATOM 0 H ALA A 56 -0.597 -1.814 -2.414 1.00 0.00 H new ATOM 0 HA ALA A 56 1.780 -0.743 -3.349 1.00 0.00 H new ATOM 0 HB1 ALA A 56 2.823 -2.668 -2.199 1.00 0.00 H new ATOM 0 HB2 ALA A 56 1.525 -1.940 -1.223 1.00 0.00 H new ATOM 0 HB3 ALA A 56 1.233 -3.461 -2.101 1.00 0.00 H new ATOM 859 N SER A 57 0.686 -3.153 -5.202 1.00 0.00 N ATOM 860 CA SER A 57 0.915 -3.902 -6.432 1.00 0.00 C ATOM 861 C SER A 57 0.593 -3.048 -7.655 1.00 0.00 C ATOM 862 O SER A 57 1.049 -3.332 -8.763 1.00 0.00 O ATOM 863 CB SER A 57 0.065 -5.174 -6.446 1.00 0.00 C ATOM 864 OG SER A 57 0.157 -5.835 -7.696 1.00 0.00 O ATOM 0 H SER A 57 -0.262 -3.227 -4.833 1.00 0.00 H new ATOM 0 HA SER A 57 1.969 -4.178 -6.470 1.00 0.00 H new ATOM 0 HB2 SER A 57 0.394 -5.844 -5.652 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.975 -4.922 -6.240 1.00 0.00 H new ATOM 0 HG SER A 57 -0.394 -6.645 -7.679 1.00 0.00 H new ATOM 870 N CYS A 58 -0.196 -1.999 -7.445 1.00 0.00 N ATOM 871 CA CYS A 58 -0.581 -1.103 -8.529 1.00 0.00 C ATOM 872 C CYS A 58 0.551 -0.135 -8.862 1.00 0.00 C ATOM 873 O CYS A 58 0.658 0.347 -9.990 1.00 0.00 O ATOM 874 CB CYS A 58 -1.840 -0.321 -8.148 1.00 0.00 C ATOM 875 SG CYS A 58 -3.388 -1.256 -8.360 1.00 0.00 S ATOM 0 H CYS A 58 -0.581 -1.749 -6.534 1.00 0.00 H new ATOM 0 HA CYS A 58 -0.790 -1.708 -9.411 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -1.758 -0.006 -7.108 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.889 0.585 -8.753 1.00 0.00 H new ATOM 0 HG CYS A 58 -4.102 -1.164 -7.278 1.00 0.00 H new ATOM 880 N ILE A 59 1.394 0.144 -7.873 1.00 0.00 N ATOM 881 CA ILE A 59 2.518 1.053 -8.061 1.00 0.00 C ATOM 882 C ILE A 59 3.767 0.297 -8.501 1.00 0.00 C ATOM 883 O ILE A 59 4.423 0.672 -9.474 1.00 0.00 O ATOM 884 CB ILE A 59 2.831 1.836 -6.773 1.00 0.00 C ATOM 885 CG1 ILE A 59 1.622 2.673 -6.352 1.00 0.00 C ATOM 886 CG2 ILE A 59 4.052 2.721 -6.975 1.00 0.00 C ATOM 887 CD1 ILE A 59 1.428 3.918 -7.189 1.00 0.00 C ATOM 0 H ILE A 59 1.320 -0.246 -6.934 1.00 0.00 H new ATOM 0 HA ILE A 59 2.228 1.757 -8.841 1.00 0.00 H new ATOM 0 HB ILE A 59 3.050 1.125 -5.977 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.724 2.058 -6.417 1.00 0.00 H new ATOM 0 HG13 ILE A 59 1.736 2.962 -5.307 1.00 0.00 H new ATOM 0 HG21 ILE A 59 4.261 3.268 -6.056 1.00 0.00 H new ATOM 0 HG22 ILE A 59 4.912 2.102 -7.232 1.00 0.00 H new ATOM 0 HG23 ILE A 59 3.860 3.428 -7.782 1.00 0.00 H new ATOM 0 HD11 ILE A 59 0.553 4.462 -6.834 1.00 0.00 H new ATOM 0 HD12 ILE A 59 2.309 4.554 -7.105 1.00 0.00 H new ATOM 0 HD13 ILE A 59 1.282 3.636 -8.232 1.00 0.00 H new ATOM 899 N LEU A 60 4.092 -0.769 -7.778 1.00 0.00 N ATOM 900 CA LEU A 60 5.263 -1.580 -8.094 1.00 0.00 C ATOM 901 C LEU A 60 5.261 -1.990 -9.563 1.00 0.00 C ATOM 902 O LEU A 60 6.307 -2.023 -10.211 1.00 0.00 O ATOM 903 CB LEU A 60 5.300 -2.825 -7.206 1.00 0.00 C ATOM 904 CG LEU A 60 5.593 -2.584 -5.725 1.00 0.00 C ATOM 905 CD1 LEU A 60 5.383 -3.860 -4.924 1.00 0.00 C ATOM 906 CD2 LEU A 60 7.011 -2.064 -5.540 1.00 0.00 C ATOM 0 H LEU A 60 3.561 -1.092 -6.969 1.00 0.00 H new ATOM 0 HA LEU A 60 6.152 -0.979 -7.905 1.00 0.00 H new ATOM 0 HB2 LEU A 60 4.340 -3.334 -7.288 1.00 0.00 H new ATOM 0 HB3 LEU A 60 6.056 -3.505 -7.599 1.00 0.00 H new ATOM 0 HG LEU A 60 4.899 -1.829 -5.355 1.00 0.00 H new ATOM 0 HD11 LEU A 60 5.596 -3.669 -3.872 1.00 0.00 H new ATOM 0 HD12 LEU A 60 4.350 -4.190 -5.030 1.00 0.00 H new ATOM 0 HD13 LEU A 60 6.052 -4.636 -5.295 1.00 0.00 H new ATOM 0 HD21 LEU A 60 7.202 -1.898 -4.480 1.00 0.00 H new ATOM 0 HD22 LEU A 60 7.720 -2.796 -5.926 1.00 0.00 H new ATOM 0 HD23 LEU A 60 7.128 -1.125 -6.081 1.00 0.00 H new ATOM 918 N LYS A 61 4.078 -2.299 -10.085 1.00 0.00 N ATOM 919 CA LYS A 61 3.938 -2.703 -11.479 1.00 0.00 C ATOM 920 C LYS A 61 4.449 -1.613 -12.415 1.00 0.00 C ATOM 921 O LYS A 61 4.892 -1.893 -13.529 1.00 0.00 O ATOM 922 CB LYS A 61 2.475 -3.018 -11.795 1.00 0.00 C ATOM 923 CG LYS A 61 1.598 -1.783 -11.913 1.00 0.00 C ATOM 924 CD LYS A 61 0.479 -1.987 -12.920 1.00 0.00 C ATOM 925 CE LYS A 61 -0.708 -2.704 -12.296 1.00 0.00 C ATOM 926 NZ LYS A 61 -0.555 -4.184 -12.353 1.00 0.00 N ATOM 0 H LYS A 61 3.202 -2.277 -9.563 1.00 0.00 H new ATOM 0 HA LYS A 61 4.538 -3.600 -11.634 1.00 0.00 H new ATOM 0 HB2 LYS A 61 2.426 -3.578 -12.729 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.074 -3.664 -11.014 1.00 0.00 H new ATOM 0 HG2 LYS A 61 1.172 -1.544 -10.939 1.00 0.00 H new ATOM 0 HG3 LYS A 61 2.207 -0.930 -12.213 1.00 0.00 H new ATOM 0 HD2 LYS A 61 0.158 -1.021 -13.310 1.00 0.00 H new ATOM 0 HD3 LYS A 61 0.851 -2.565 -13.766 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -0.817 -2.390 -11.258 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -1.622 -2.413 -12.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -1.454 -4.636 -12.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -0.291 -4.469 -13.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 0.188 -4.482 -11.689 1.00 0.00 H new ATOM 940 N LYS A 62 4.385 -0.367 -11.956 1.00 0.00 N ATOM 941 CA LYS A 62 4.843 0.766 -12.751 1.00 0.00 C ATOM 942 C LYS A 62 6.354 0.936 -12.636 1.00 0.00 C ATOM 943 O LYS A 62 7.032 0.138 -11.988 1.00 0.00 O ATOM 944 CB LYS A 62 4.139 2.048 -12.301 1.00 0.00 C ATOM 945 CG LYS A 62 2.624 1.951 -12.325 1.00 0.00 C ATOM 946 CD LYS A 62 1.979 3.323 -12.439 1.00 0.00 C ATOM 947 CE LYS A 62 0.618 3.357 -11.759 1.00 0.00 C ATOM 948 NZ LYS A 62 0.728 3.708 -10.316 1.00 0.00 N ATOM 0 H LYS A 62 4.020 -0.117 -11.037 1.00 0.00 H new ATOM 0 HA LYS A 62 4.596 0.570 -13.794 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.463 2.294 -11.290 1.00 0.00 H new ATOM 0 HB3 LYS A 62 4.452 2.870 -12.945 1.00 0.00 H new ATOM 0 HG2 LYS A 62 2.311 1.330 -13.165 1.00 0.00 H new ATOM 0 HG3 LYS A 62 2.276 1.458 -11.417 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.631 4.071 -11.988 1.00 0.00 H new ATOM 0 HD3 LYS A 62 1.868 3.588 -13.490 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -0.021 4.083 -12.262 1.00 0.00 H new ATOM 0 HE3 LYS A 62 0.137 2.384 -11.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -0.100 3.340 -9.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 1.593 3.287 -9.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 0.767 4.742 -10.212 1.00 0.00 H new ATOM 962 N THR A 63 6.878 1.982 -13.268 1.00 0.00 N ATOM 963 CA THR A 63 8.309 2.256 -13.237 1.00 0.00 C ATOM 964 C THR A 63 8.584 3.692 -12.803 1.00 0.00 C ATOM 965 O THR A 63 7.701 4.549 -12.861 1.00 0.00 O ATOM 966 CB THR A 63 8.958 2.014 -14.612 1.00 0.00 C ATOM 967 OG1 THR A 63 8.251 0.984 -15.313 1.00 0.00 O ATOM 968 CG2 THR A 63 10.419 1.620 -14.459 1.00 0.00 C ATOM 0 H THR A 63 6.332 2.653 -13.808 1.00 0.00 H new ATOM 0 HA THR A 63 8.747 1.570 -12.512 1.00 0.00 H new ATOM 0 HB THR A 63 8.907 2.942 -15.182 1.00 0.00 H new ATOM 0 HG1 THR A 63 8.669 0.837 -16.187 1.00 0.00 H new ATOM 0 HG21 THR A 63 10.856 1.454 -15.444 1.00 0.00 H new ATOM 0 HG22 THR A 63 10.960 2.419 -13.952 1.00 0.00 H new ATOM 0 HG23 THR A 63 10.489 0.704 -13.872 1.00 0.00 H new ATOM 976 N LYS A 64 9.813 3.948 -12.369 1.00 0.00 N ATOM 977 CA LYS A 64 10.206 5.281 -11.927 1.00 0.00 C ATOM 978 C LYS A 64 9.264 5.795 -10.843 1.00 0.00 C ATOM 979 O LYS A 64 8.782 6.925 -10.913 1.00 0.00 O ATOM 980 CB LYS A 64 10.216 6.251 -13.111 1.00 0.00 C ATOM 981 CG LYS A 64 11.267 5.923 -14.158 1.00 0.00 C ATOM 982 CD LYS A 64 11.747 7.172 -14.877 1.00 0.00 C ATOM 983 CE LYS A 64 12.277 6.847 -16.265 1.00 0.00 C ATOM 984 NZ LYS A 64 12.285 8.044 -17.150 1.00 0.00 N ATOM 0 H LYS A 64 10.555 3.250 -12.314 1.00 0.00 H new ATOM 0 HA LYS A 64 11.211 5.216 -11.509 1.00 0.00 H new ATOM 0 HB2 LYS A 64 9.233 6.247 -13.582 1.00 0.00 H new ATOM 0 HB3 LYS A 64 10.388 7.262 -12.740 1.00 0.00 H new ATOM 0 HG2 LYS A 64 12.114 5.428 -13.682 1.00 0.00 H new ATOM 0 HG3 LYS A 64 10.854 5.221 -14.882 1.00 0.00 H new ATOM 0 HD2 LYS A 64 10.926 7.885 -14.957 1.00 0.00 H new ATOM 0 HD3 LYS A 64 12.530 7.652 -14.291 1.00 0.00 H new ATOM 0 HE2 LYS A 64 13.288 6.449 -16.183 1.00 0.00 H new ATOM 0 HE3 LYS A 64 11.663 6.067 -16.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 12.653 7.781 -18.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 11.316 8.409 -17.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 12.891 8.779 -16.734 1.00 0.00 H new ATOM 998 N GLN A 65 9.007 4.958 -9.843 1.00 0.00 N ATOM 999 CA GLN A 65 8.123 5.330 -8.745 1.00 0.00 C ATOM 1000 C GLN A 65 8.901 5.459 -7.440 1.00 0.00 C ATOM 1001 O GLN A 65 8.779 6.457 -6.729 1.00 0.00 O ATOM 1002 CB GLN A 65 7.008 4.294 -8.587 1.00 0.00 C ATOM 1003 CG GLN A 65 6.385 3.865 -9.906 1.00 0.00 C ATOM 1004 CD GLN A 65 5.617 4.984 -10.580 1.00 0.00 C ATOM 1005 OE1 GLN A 65 6.183 5.775 -11.336 1.00 0.00 O ATOM 1006 NE2 GLN A 65 4.319 5.058 -10.310 1.00 0.00 N ATOM 0 H GLN A 65 9.398 4.019 -9.771 1.00 0.00 H new ATOM 0 HA GLN A 65 7.680 6.298 -8.980 1.00 0.00 H new ATOM 0 HB2 GLN A 65 7.409 3.416 -8.081 1.00 0.00 H new ATOM 0 HB3 GLN A 65 6.230 4.705 -7.944 1.00 0.00 H new ATOM 0 HG2 GLN A 65 7.169 3.513 -10.576 1.00 0.00 H new ATOM 0 HG3 GLN A 65 5.714 3.024 -9.730 1.00 0.00 H new ATOM 0 HE21 GLN A 65 3.890 4.382 -9.678 1.00 0.00 H new ATOM 0 HE22 GLN A 65 3.751 5.791 -10.735 1.00 0.00 H new ATOM 1015 N ILE A 66 9.701 4.444 -7.130 1.00 0.00 N ATOM 1016 CA ILE A 66 10.499 4.445 -5.911 1.00 0.00 C ATOM 1017 C ILE A 66 11.982 4.283 -6.225 1.00 0.00 C ATOM 1018 O ILE A 66 12.375 3.399 -6.986 1.00 0.00 O ATOM 1019 CB ILE A 66 10.063 3.321 -4.952 1.00 0.00 C ATOM 1020 CG1 ILE A 66 8.570 3.437 -4.641 1.00 0.00 C ATOM 1021 CG2 ILE A 66 10.882 3.372 -3.670 1.00 0.00 C ATOM 1022 CD1 ILE A 66 8.032 2.283 -3.823 1.00 0.00 C ATOM 0 H ILE A 66 9.813 3.610 -7.707 1.00 0.00 H new ATOM 0 HA ILE A 66 10.335 5.408 -5.427 1.00 0.00 H new ATOM 0 HB ILE A 66 10.241 2.361 -5.436 1.00 0.00 H new ATOM 0 HG12 ILE A 66 8.390 4.368 -4.103 1.00 0.00 H new ATOM 0 HG13 ILE A 66 8.016 3.498 -5.578 1.00 0.00 H new ATOM 0 HG21 ILE A 66 10.563 2.572 -3.002 1.00 0.00 H new ATOM 0 HG22 ILE A 66 11.938 3.246 -3.908 1.00 0.00 H new ATOM 0 HG23 ILE A 66 10.732 4.334 -3.181 1.00 0.00 H new ATOM 0 HD11 ILE A 66 6.968 2.432 -3.640 1.00 0.00 H new ATOM 0 HD12 ILE A 66 8.180 1.351 -4.368 1.00 0.00 H new ATOM 0 HD13 ILE A 66 8.560 2.234 -2.871 1.00 0.00 H new ATOM 1034 N LYS A 67 12.804 5.143 -5.632 1.00 0.00 N ATOM 1035 CA LYS A 67 14.246 5.095 -5.844 1.00 0.00 C ATOM 1036 C LYS A 67 14.891 4.032 -4.961 1.00 0.00 C ATOM 1037 O LYS A 67 15.743 3.268 -5.415 1.00 0.00 O ATOM 1038 CB LYS A 67 14.870 6.462 -5.555 1.00 0.00 C ATOM 1039 CG LYS A 67 16.352 6.534 -5.878 1.00 0.00 C ATOM 1040 CD LYS A 67 16.591 6.676 -7.372 1.00 0.00 C ATOM 1041 CE LYS A 67 18.071 6.585 -7.712 1.00 0.00 C ATOM 1042 NZ LYS A 67 18.306 6.631 -9.182 1.00 0.00 N ATOM 0 H LYS A 67 12.496 5.882 -5.000 1.00 0.00 H new ATOM 0 HA LYS A 67 14.426 4.833 -6.887 1.00 0.00 H new ATOM 0 HB2 LYS A 67 14.343 7.222 -6.132 1.00 0.00 H new ATOM 0 HB3 LYS A 67 14.724 6.704 -4.502 1.00 0.00 H new ATOM 0 HG2 LYS A 67 16.799 7.380 -5.355 1.00 0.00 H new ATOM 0 HG3 LYS A 67 16.849 5.635 -5.513 1.00 0.00 H new ATOM 0 HD2 LYS A 67 16.046 5.896 -7.904 1.00 0.00 H new ATOM 0 HD3 LYS A 67 16.196 7.632 -7.715 1.00 0.00 H new ATOM 0 HE2 LYS A 67 18.605 7.406 -7.233 1.00 0.00 H new ATOM 0 HE3 LYS A 67 18.480 5.659 -7.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 19.326 6.566 -9.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 17.818 5.833 -9.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 17.938 7.525 -9.565 1.00 0.00 H new ATOM 1056 N SER A 68 14.479 3.989 -3.698 1.00 0.00 N ATOM 1057 CA SER A 68 15.019 3.020 -2.751 1.00 0.00 C ATOM 1058 C SER A 68 14.082 2.845 -1.560 1.00 0.00 C ATOM 1059 O SER A 68 13.317 3.748 -1.218 1.00 0.00 O ATOM 1060 CB SER A 68 16.400 3.465 -2.266 1.00 0.00 C ATOM 1061 OG SER A 68 16.866 2.631 -1.220 1.00 0.00 O ATOM 0 H SER A 68 13.774 4.613 -3.307 1.00 0.00 H new ATOM 0 HA SER A 68 15.112 2.062 -3.262 1.00 0.00 H new ATOM 0 HB2 SER A 68 17.106 3.441 -3.096 1.00 0.00 H new ATOM 0 HB3 SER A 68 16.352 4.497 -1.918 1.00 0.00 H new ATOM 0 HG SER A 68 17.751 2.935 -0.929 1.00 0.00 H new ATOM 1067 N VAL A 69 14.146 1.676 -0.931 1.00 0.00 N ATOM 1068 CA VAL A 69 13.305 1.381 0.223 1.00 0.00 C ATOM 1069 C VAL A 69 13.485 2.428 1.316 1.00 0.00 C ATOM 1070 O VAL A 69 12.624 2.592 2.181 1.00 0.00 O ATOM 1071 CB VAL A 69 13.618 -0.011 0.804 1.00 0.00 C ATOM 1072 CG1 VAL A 69 13.168 -1.103 -0.153 1.00 0.00 C ATOM 1073 CG2 VAL A 69 15.103 -0.138 1.111 1.00 0.00 C ATOM 0 H VAL A 69 14.772 0.917 -1.201 1.00 0.00 H new ATOM 0 HA VAL A 69 12.272 1.398 -0.125 1.00 0.00 H new ATOM 0 HB VAL A 69 13.066 -0.129 1.736 1.00 0.00 H new ATOM 0 HG11 VAL A 69 13.398 -2.079 0.275 1.00 0.00 H new ATOM 0 HG12 VAL A 69 12.093 -1.023 -0.318 1.00 0.00 H new ATOM 0 HG13 VAL A 69 13.690 -0.992 -1.103 1.00 0.00 H new ATOM 0 HG21 VAL A 69 15.307 -1.127 1.521 1.00 0.00 H new ATOM 0 HG22 VAL A 69 15.677 0.001 0.195 1.00 0.00 H new ATOM 0 HG23 VAL A 69 15.391 0.622 1.838 1.00 0.00 H new ATOM 1083 N ASP A 70 14.608 3.136 1.271 1.00 0.00 N ATOM 1084 CA ASP A 70 14.901 4.170 2.257 1.00 0.00 C ATOM 1085 C ASP A 70 13.942 5.347 2.110 1.00 0.00 C ATOM 1086 O ASP A 70 13.687 6.076 3.069 1.00 0.00 O ATOM 1087 CB ASP A 70 16.345 4.651 2.110 1.00 0.00 C ATOM 1088 CG ASP A 70 16.657 5.829 3.011 1.00 0.00 C ATOM 1089 OD1 ASP A 70 16.393 6.978 2.599 1.00 0.00 O ATOM 1090 OD2 ASP A 70 17.166 5.602 4.129 1.00 0.00 O ATOM 0 H ASP A 70 15.331 3.013 0.562 1.00 0.00 H new ATOM 0 HA ASP A 70 14.770 3.739 3.250 1.00 0.00 H new ATOM 0 HB2 ASP A 70 17.024 3.830 2.342 1.00 0.00 H new ATOM 0 HB3 ASP A 70 16.527 4.932 1.073 1.00 0.00 H new ATOM 1095 N ASP A 71 13.415 5.527 0.904 1.00 0.00 N ATOM 1096 CA ASP A 71 12.484 6.616 0.632 1.00 0.00 C ATOM 1097 C ASP A 71 11.067 6.239 1.053 1.00 0.00 C ATOM 1098 O ASP A 71 10.153 7.061 1.002 1.00 0.00 O ATOM 1099 CB ASP A 71 12.508 6.977 -0.854 1.00 0.00 C ATOM 1100 CG ASP A 71 11.787 5.954 -1.710 1.00 0.00 C ATOM 1101 OD1 ASP A 71 10.634 5.609 -1.378 1.00 0.00 O ATOM 1102 OD2 ASP A 71 12.377 5.498 -2.712 1.00 0.00 O ATOM 0 H ASP A 71 13.616 4.933 0.099 1.00 0.00 H new ATOM 0 HA ASP A 71 12.798 7.482 1.214 1.00 0.00 H new ATOM 0 HB2 ASP A 71 12.047 7.954 -0.995 1.00 0.00 H new ATOM 0 HB3 ASP A 71 13.542 7.062 -1.188 1.00 0.00 H new ATOM 1107 N VAL A 72 10.892 4.988 1.469 1.00 0.00 N ATOM 1108 CA VAL A 72 9.587 4.501 1.899 1.00 0.00 C ATOM 1109 C VAL A 72 9.457 4.545 3.417 1.00 0.00 C ATOM 1110 O VAL A 72 10.272 3.970 4.137 1.00 0.00 O ATOM 1111 CB VAL A 72 9.339 3.059 1.416 1.00 0.00 C ATOM 1112 CG1 VAL A 72 7.922 2.620 1.751 1.00 0.00 C ATOM 1113 CG2 VAL A 72 9.602 2.946 -0.078 1.00 0.00 C ATOM 0 H VAL A 72 11.638 4.294 1.517 1.00 0.00 H new ATOM 0 HA VAL A 72 8.841 5.159 1.454 1.00 0.00 H new ATOM 0 HB VAL A 72 10.031 2.396 1.935 1.00 0.00 H new ATOM 0 HG11 VAL A 72 7.765 1.599 1.402 1.00 0.00 H new ATOM 0 HG12 VAL A 72 7.774 2.662 2.830 1.00 0.00 H new ATOM 0 HG13 VAL A 72 7.210 3.284 1.261 1.00 0.00 H new ATOM 0 HG21 VAL A 72 9.422 1.921 -0.403 1.00 0.00 H new ATOM 0 HG22 VAL A 72 8.936 3.620 -0.617 1.00 0.00 H new ATOM 0 HG23 VAL A 72 10.637 3.216 -0.287 1.00 0.00 H new ATOM 1123 N GLU A 73 8.426 5.233 3.897 1.00 0.00 N ATOM 1124 CA GLU A 73 8.189 5.353 5.331 1.00 0.00 C ATOM 1125 C GLU A 73 7.389 4.162 5.852 1.00 0.00 C ATOM 1126 O GLU A 73 6.738 3.455 5.085 1.00 0.00 O ATOM 1127 CB GLU A 73 7.447 6.655 5.641 1.00 0.00 C ATOM 1128 CG GLU A 73 7.182 6.867 7.122 1.00 0.00 C ATOM 1129 CD GLU A 73 6.605 8.237 7.421 1.00 0.00 C ATOM 1130 OE1 GLU A 73 5.396 8.437 7.185 1.00 0.00 O ATOM 1131 OE2 GLU A 73 7.365 9.109 7.893 1.00 0.00 O ATOM 0 H GLU A 73 7.742 5.716 3.314 1.00 0.00 H new ATOM 0 HA GLU A 73 9.156 5.366 5.833 1.00 0.00 H new ATOM 0 HB2 GLU A 73 8.029 7.494 5.261 1.00 0.00 H new ATOM 0 HB3 GLU A 73 6.497 6.658 5.106 1.00 0.00 H new ATOM 0 HG2 GLU A 73 6.493 6.101 7.477 1.00 0.00 H new ATOM 0 HG3 GLU A 73 8.112 6.740 7.676 1.00 0.00 H new ATOM 1138 N GLY A 74 7.445 3.948 7.163 1.00 0.00 N ATOM 1139 CA GLY A 74 6.723 2.842 7.765 1.00 0.00 C ATOM 1140 C GLY A 74 6.909 1.545 7.003 1.00 0.00 C ATOM 1141 O GLY A 74 6.081 0.638 7.097 1.00 0.00 O ATOM 0 H GLY A 74 7.977 4.520 7.819 1.00 0.00 H new ATOM 0 HA2 GLY A 74 7.061 2.708 8.793 1.00 0.00 H new ATOM 0 HA3 GLY A 74 5.661 3.086 7.808 1.00 0.00 H new ATOM 1145 N ILE A 75 7.997 1.456 6.246 1.00 0.00 N ATOM 1146 CA ILE A 75 8.288 0.261 5.464 1.00 0.00 C ATOM 1147 C ILE A 75 8.807 -0.864 6.353 1.00 0.00 C ATOM 1148 O ILE A 75 8.719 -2.039 5.999 1.00 0.00 O ATOM 1149 CB ILE A 75 9.323 0.547 4.361 1.00 0.00 C ATOM 1150 CG1 ILE A 75 9.375 -0.614 3.366 1.00 0.00 C ATOM 1151 CG2 ILE A 75 10.695 0.790 4.972 1.00 0.00 C ATOM 1152 CD1 ILE A 75 10.198 -0.316 2.132 1.00 0.00 C ATOM 0 H ILE A 75 8.692 2.197 6.158 1.00 0.00 H new ATOM 0 HA ILE A 75 7.351 -0.048 5.000 1.00 0.00 H new ATOM 0 HB ILE A 75 9.021 1.447 3.825 1.00 0.00 H new ATOM 0 HG12 ILE A 75 9.787 -1.491 3.865 1.00 0.00 H new ATOM 0 HG13 ILE A 75 8.359 -0.868 3.063 1.00 0.00 H new ATOM 0 HG21 ILE A 75 11.416 0.991 4.179 1.00 0.00 H new ATOM 0 HG22 ILE A 75 10.647 1.646 5.645 1.00 0.00 H new ATOM 0 HG23 ILE A 75 11.006 -0.093 5.530 1.00 0.00 H new ATOM 0 HD11 ILE A 75 10.190 -1.183 1.472 1.00 0.00 H new ATOM 0 HD12 ILE A 75 9.774 0.542 1.610 1.00 0.00 H new ATOM 0 HD13 ILE A 75 11.224 -0.091 2.424 1.00 0.00 H new ATOM 1164 N GLU A 76 9.347 -0.495 7.511 1.00 0.00 N ATOM 1165 CA GLU A 76 9.880 -1.474 8.451 1.00 0.00 C ATOM 1166 C GLU A 76 8.758 -2.116 9.261 1.00 0.00 C ATOM 1167 O GLU A 76 8.985 -3.064 10.014 1.00 0.00 O ATOM 1168 CB GLU A 76 10.890 -0.814 9.392 1.00 0.00 C ATOM 1169 CG GLU A 76 10.288 0.278 10.261 1.00 0.00 C ATOM 1170 CD GLU A 76 11.071 0.503 11.540 1.00 0.00 C ATOM 1171 OE1 GLU A 76 11.184 -0.449 12.341 1.00 0.00 O ATOM 1172 OE2 GLU A 76 11.571 1.630 11.740 1.00 0.00 O ATOM 0 H GLU A 76 9.427 0.474 7.820 1.00 0.00 H new ATOM 0 HA GLU A 76 10.384 -2.253 7.878 1.00 0.00 H new ATOM 0 HB2 GLU A 76 11.328 -1.578 10.034 1.00 0.00 H new ATOM 0 HB3 GLU A 76 11.702 -0.390 8.801 1.00 0.00 H new ATOM 0 HG2 GLU A 76 10.250 1.208 9.694 1.00 0.00 H new ATOM 0 HG3 GLU A 76 9.260 0.014 10.510 1.00 0.00 H new ATOM 1179 N SER A 77 7.546 -1.593 9.102 1.00 0.00 N ATOM 1180 CA SER A 77 6.389 -2.112 9.822 1.00 0.00 C ATOM 1181 C SER A 77 5.640 -3.138 8.978 1.00 0.00 C ATOM 1182 O SER A 77 4.828 -3.909 9.492 1.00 0.00 O ATOM 1183 CB SER A 77 5.449 -0.969 10.209 1.00 0.00 C ATOM 1184 OG SER A 77 4.529 -1.380 11.206 1.00 0.00 O ATOM 0 H SER A 77 7.340 -0.810 8.481 1.00 0.00 H new ATOM 0 HA SER A 77 6.745 -2.603 10.728 1.00 0.00 H new ATOM 0 HB2 SER A 77 6.031 -0.123 10.574 1.00 0.00 H new ATOM 0 HB3 SER A 77 4.906 -0.626 9.328 1.00 0.00 H new ATOM 0 HG SER A 77 3.941 -0.631 11.437 1.00 0.00 H new ATOM 1190 N LEU A 78 5.918 -3.143 7.679 1.00 0.00 N ATOM 1191 CA LEU A 78 5.271 -4.074 6.761 1.00 0.00 C ATOM 1192 C LEU A 78 5.827 -5.484 6.934 1.00 0.00 C ATOM 1193 O LEU A 78 6.913 -5.670 7.482 1.00 0.00 O ATOM 1194 CB LEU A 78 5.462 -3.613 5.315 1.00 0.00 C ATOM 1195 CG LEU A 78 5.328 -2.110 5.068 1.00 0.00 C ATOM 1196 CD1 LEU A 78 5.719 -1.767 3.638 1.00 0.00 C ATOM 1197 CD2 LEU A 78 3.909 -1.645 5.360 1.00 0.00 C ATOM 0 H LEU A 78 6.587 -2.513 7.237 1.00 0.00 H new ATOM 0 HA LEU A 78 4.206 -4.091 6.992 1.00 0.00 H new ATOM 0 HB2 LEU A 78 6.450 -3.929 4.981 1.00 0.00 H new ATOM 0 HB3 LEU A 78 4.734 -4.130 4.690 1.00 0.00 H new ATOM 0 HG LEU A 78 6.006 -1.589 5.744 1.00 0.00 H new ATOM 0 HD11 LEU A 78 5.617 -0.693 3.481 1.00 0.00 H new ATOM 0 HD12 LEU A 78 6.753 -2.063 3.463 1.00 0.00 H new ATOM 0 HD13 LEU A 78 5.067 -2.299 2.945 1.00 0.00 H new ATOM 0 HD21 LEU A 78 3.833 -0.573 5.179 1.00 0.00 H new ATOM 0 HD22 LEU A 78 3.212 -2.173 4.710 1.00 0.00 H new ATOM 0 HD23 LEU A 78 3.664 -1.855 6.401 1.00 0.00 H new ATOM 1209 N ARG A 79 5.075 -6.473 6.462 1.00 0.00 N ATOM 1210 CA ARG A 79 5.493 -7.866 6.564 1.00 0.00 C ATOM 1211 C ARG A 79 6.677 -8.147 5.643 1.00 0.00 C ATOM 1212 O ARG A 79 6.793 -7.559 4.568 1.00 0.00 O ATOM 1213 CB ARG A 79 4.330 -8.797 6.216 1.00 0.00 C ATOM 1214 CG ARG A 79 3.369 -9.029 7.370 1.00 0.00 C ATOM 1215 CD ARG A 79 4.004 -9.874 8.463 1.00 0.00 C ATOM 1216 NE ARG A 79 3.777 -11.301 8.252 1.00 0.00 N ATOM 1217 CZ ARG A 79 2.649 -11.922 8.578 1.00 0.00 C ATOM 1218 NH1 ARG A 79 1.650 -11.244 9.125 1.00 0.00 N ATOM 1219 NH2 ARG A 79 2.518 -13.223 8.355 1.00 0.00 N ATOM 0 H ARG A 79 4.173 -6.335 6.005 1.00 0.00 H new ATOM 0 HA ARG A 79 5.802 -8.052 7.592 1.00 0.00 H new ATOM 0 HB2 ARG A 79 3.779 -8.377 5.374 1.00 0.00 H new ATOM 0 HB3 ARG A 79 4.730 -9.757 5.889 1.00 0.00 H new ATOM 0 HG2 ARG A 79 3.058 -8.070 7.784 1.00 0.00 H new ATOM 0 HG3 ARG A 79 2.470 -9.524 7.002 1.00 0.00 H new ATOM 0 HD2 ARG A 79 5.076 -9.678 8.496 1.00 0.00 H new ATOM 0 HD3 ARG A 79 3.597 -9.581 9.431 1.00 0.00 H new ATOM 0 HE ARG A 79 4.526 -11.851 7.831 1.00 0.00 H new ATOM 0 HH11 ARG A 79 1.746 -10.243 9.296 1.00 0.00 H new ATOM 0 HH12 ARG A 79 0.785 -11.723 9.374 1.00 0.00 H new ATOM 0 HH21 ARG A 79 3.284 -13.748 7.933 1.00 0.00 H new ATOM 0 HH22 ARG A 79 1.651 -13.699 8.606 1.00 0.00 H new ATOM 1233 N TRP A 80 7.553 -9.049 6.073 1.00 0.00 N ATOM 1234 CA TRP A 80 8.728 -9.407 5.287 1.00 0.00 C ATOM 1235 C TRP A 80 8.400 -9.432 3.798 1.00 0.00 C ATOM 1236 O TRP A 80 9.035 -8.740 3.003 1.00 0.00 O ATOM 1237 CB TRP A 80 9.265 -10.770 5.726 1.00 0.00 C ATOM 1238 CG TRP A 80 10.134 -11.427 4.697 1.00 0.00 C ATOM 1239 CD1 TRP A 80 11.346 -10.988 4.247 1.00 0.00 C ATOM 1240 CD2 TRP A 80 9.856 -12.639 3.988 1.00 0.00 C ATOM 1241 NE1 TRP A 80 11.839 -11.854 3.301 1.00 0.00 N ATOM 1242 CE2 TRP A 80 10.944 -12.876 3.125 1.00 0.00 C ATOM 1243 CE3 TRP A 80 8.795 -13.548 3.999 1.00 0.00 C ATOM 1244 CZ2 TRP A 80 10.998 -13.983 2.282 1.00 0.00 C ATOM 1245 CZ3 TRP A 80 8.850 -14.647 3.162 1.00 0.00 C ATOM 1246 CH2 TRP A 80 9.945 -14.857 2.314 1.00 0.00 C ATOM 0 H TRP A 80 7.472 -9.545 6.961 1.00 0.00 H new ATOM 0 HA TRP A 80 9.493 -8.650 5.459 1.00 0.00 H new ATOM 0 HB2 TRP A 80 9.834 -10.648 6.647 1.00 0.00 H new ATOM 0 HB3 TRP A 80 8.425 -11.427 5.955 1.00 0.00 H new ATOM 0 HD1 TRP A 80 11.844 -10.091 4.585 1.00 0.00 H new ATOM 0 HE1 TRP A 80 12.727 -11.752 2.810 1.00 0.00 H new ATOM 0 HE3 TRP A 80 7.947 -13.395 4.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 80 11.841 -14.146 1.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 80 8.035 -15.356 3.162 1.00 0.00 H new ATOM 0 HH2 TRP A 80 9.959 -15.726 1.673 1.00 0.00 H new ATOM 1257 N GLU A 81 7.407 -10.234 3.428 1.00 0.00 N ATOM 1258 CA GLU A 81 6.997 -10.348 2.034 1.00 0.00 C ATOM 1259 C GLU A 81 6.794 -8.969 1.411 1.00 0.00 C ATOM 1260 O GLU A 81 7.211 -8.720 0.280 1.00 0.00 O ATOM 1261 CB GLU A 81 5.707 -11.163 1.923 1.00 0.00 C ATOM 1262 CG GLU A 81 4.456 -10.373 2.269 1.00 0.00 C ATOM 1263 CD GLU A 81 3.191 -11.201 2.146 1.00 0.00 C ATOM 1264 OE1 GLU A 81 2.972 -12.080 3.006 1.00 0.00 O ATOM 1265 OE2 GLU A 81 2.420 -10.970 1.191 1.00 0.00 O ATOM 0 H GLU A 81 6.872 -10.814 4.074 1.00 0.00 H new ATOM 0 HA GLU A 81 7.791 -10.861 1.490 1.00 0.00 H new ATOM 0 HB2 GLU A 81 5.615 -11.546 0.906 1.00 0.00 H new ATOM 0 HB3 GLU A 81 5.775 -12.027 2.584 1.00 0.00 H new ATOM 0 HG2 GLU A 81 4.540 -9.994 3.287 1.00 0.00 H new ATOM 0 HG3 GLU A 81 4.384 -9.507 1.611 1.00 0.00 H new ATOM 1272 N ASP A 82 6.152 -8.078 2.158 1.00 0.00 N ATOM 1273 CA ASP A 82 5.895 -6.724 1.682 1.00 0.00 C ATOM 1274 C ASP A 82 7.200 -5.959 1.486 1.00 0.00 C ATOM 1275 O ASP A 82 7.473 -5.447 0.401 1.00 0.00 O ATOM 1276 CB ASP A 82 4.994 -5.977 2.666 1.00 0.00 C ATOM 1277 CG ASP A 82 3.660 -6.669 2.870 1.00 0.00 C ATOM 1278 OD1 ASP A 82 3.661 -7.877 3.185 1.00 0.00 O ATOM 1279 OD2 ASP A 82 2.616 -6.001 2.716 1.00 0.00 O ATOM 0 H ASP A 82 5.800 -8.269 3.096 1.00 0.00 H new ATOM 0 HA ASP A 82 5.389 -6.794 0.719 1.00 0.00 H new ATOM 0 HB2 ASP A 82 5.504 -5.888 3.625 1.00 0.00 H new ATOM 0 HB3 ASP A 82 4.823 -4.965 2.301 1.00 0.00 H new ATOM 1284 N GLN A 83 8.001 -5.885 2.544 1.00 0.00 N ATOM 1285 CA GLN A 83 9.277 -5.181 2.489 1.00 0.00 C ATOM 1286 C GLN A 83 10.116 -5.668 1.313 1.00 0.00 C ATOM 1287 O GLN A 83 10.948 -4.930 0.785 1.00 0.00 O ATOM 1288 CB GLN A 83 10.047 -5.374 3.796 1.00 0.00 C ATOM 1289 CG GLN A 83 9.287 -4.906 5.026 1.00 0.00 C ATOM 1290 CD GLN A 83 10.203 -4.574 6.187 1.00 0.00 C ATOM 1291 OE1 GLN A 83 11.172 -3.830 6.036 1.00 0.00 O ATOM 1292 NE2 GLN A 83 9.900 -5.126 7.356 1.00 0.00 N ATOM 0 H GLN A 83 7.789 -6.304 3.450 1.00 0.00 H new ATOM 0 HA GLN A 83 9.072 -4.119 2.351 1.00 0.00 H new ATOM 0 HB2 GLN A 83 10.292 -6.430 3.911 1.00 0.00 H new ATOM 0 HB3 GLN A 83 10.991 -4.833 3.735 1.00 0.00 H new ATOM 0 HG2 GLN A 83 8.697 -4.026 4.771 1.00 0.00 H new ATOM 0 HG3 GLN A 83 8.586 -5.682 5.332 1.00 0.00 H new ATOM 0 HE21 GLN A 83 9.087 -5.737 7.436 1.00 0.00 H new ATOM 0 HE22 GLN A 83 10.480 -4.939 8.174 1.00 0.00 H new ATOM 1301 N GLN A 84 9.893 -6.914 0.908 1.00 0.00 N ATOM 1302 CA GLN A 84 10.631 -7.500 -0.205 1.00 0.00 C ATOM 1303 C GLN A 84 10.169 -6.910 -1.534 1.00 0.00 C ATOM 1304 O GLN A 84 10.982 -6.611 -2.409 1.00 0.00 O ATOM 1305 CB GLN A 84 10.455 -9.019 -0.219 1.00 0.00 C ATOM 1306 CG GLN A 84 11.009 -9.707 1.018 1.00 0.00 C ATOM 1307 CD GLN A 84 12.468 -10.092 0.867 1.00 0.00 C ATOM 1308 OE1 GLN A 84 13.355 -9.291 1.444 1.00 0.00 O flip ATOM 1309 NE2 GLN A 84 12.794 -11.099 0.238 1.00 0.00 N flip ATOM 0 H GLN A 84 9.207 -7.537 1.334 1.00 0.00 H new ATOM 0 HA GLN A 84 11.687 -7.266 -0.071 1.00 0.00 H new ATOM 0 HB2 GLN A 84 9.394 -9.253 -0.310 1.00 0.00 H new ATOM 0 HB3 GLN A 84 10.948 -9.425 -1.102 1.00 0.00 H new ATOM 0 HG2 GLN A 84 10.899 -9.045 1.877 1.00 0.00 H new ATOM 0 HG3 GLN A 84 10.421 -10.601 1.226 1.00 0.00 H new ATOM 0 HE21 GLN A 84 12.079 -11.687 -0.190 1.00 0.00 H new ATOM 0 HE22 GLN A 84 13.779 -11.345 0.145 1.00 0.00 H new ATOM 1318 N LYS A 85 8.859 -6.746 -1.679 1.00 0.00 N ATOM 1319 CA LYS A 85 8.287 -6.192 -2.900 1.00 0.00 C ATOM 1320 C LYS A 85 8.873 -4.816 -3.199 1.00 0.00 C ATOM 1321 O LYS A 85 8.902 -4.380 -4.351 1.00 0.00 O ATOM 1322 CB LYS A 85 6.765 -6.094 -2.777 1.00 0.00 C ATOM 1323 CG LYS A 85 6.089 -7.428 -2.509 1.00 0.00 C ATOM 1324 CD LYS A 85 4.605 -7.256 -2.235 1.00 0.00 C ATOM 1325 CE LYS A 85 4.074 -8.357 -1.329 1.00 0.00 C ATOM 1326 NZ LYS A 85 2.602 -8.251 -1.131 1.00 0.00 N ATOM 0 H LYS A 85 8.172 -6.989 -0.965 1.00 0.00 H new ATOM 0 HA LYS A 85 8.536 -6.861 -3.724 1.00 0.00 H new ATOM 0 HB2 LYS A 85 6.518 -5.403 -1.971 1.00 0.00 H new ATOM 0 HB3 LYS A 85 6.361 -5.670 -3.696 1.00 0.00 H new ATOM 0 HG2 LYS A 85 6.228 -8.086 -3.367 1.00 0.00 H new ATOM 0 HG3 LYS A 85 6.564 -7.913 -1.656 1.00 0.00 H new ATOM 0 HD2 LYS A 85 4.430 -6.285 -1.771 1.00 0.00 H new ATOM 0 HD3 LYS A 85 4.057 -7.263 -3.177 1.00 0.00 H new ATOM 0 HE2 LYS A 85 4.313 -9.329 -1.760 1.00 0.00 H new ATOM 0 HE3 LYS A 85 4.575 -8.305 -0.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 2.279 -9.019 -0.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 2.375 -7.334 -0.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 2.122 -8.326 -2.050 1.00 0.00 H new ATOM 1340 N ILE A 86 9.339 -4.137 -2.156 1.00 0.00 N ATOM 1341 CA ILE A 86 9.926 -2.811 -2.309 1.00 0.00 C ATOM 1342 C ILE A 86 11.389 -2.903 -2.730 1.00 0.00 C ATOM 1343 O ILE A 86 11.756 -2.486 -3.829 1.00 0.00 O ATOM 1344 CB ILE A 86 9.829 -1.999 -1.004 1.00 0.00 C ATOM 1345 CG1 ILE A 86 8.463 -2.207 -0.349 1.00 0.00 C ATOM 1346 CG2 ILE A 86 10.072 -0.523 -1.280 1.00 0.00 C ATOM 1347 CD1 ILE A 86 7.337 -1.486 -1.058 1.00 0.00 C ATOM 0 H ILE A 86 9.322 -4.483 -1.197 1.00 0.00 H new ATOM 0 HA ILE A 86 9.358 -2.302 -3.087 1.00 0.00 H new ATOM 0 HB ILE A 86 10.598 -2.351 -0.316 1.00 0.00 H new ATOM 0 HG12 ILE A 86 8.241 -3.274 -0.322 1.00 0.00 H new ATOM 0 HG13 ILE A 86 8.509 -1.865 0.685 1.00 0.00 H new ATOM 0 HG21 ILE A 86 10.000 0.038 -0.348 1.00 0.00 H new ATOM 0 HG22 ILE A 86 11.066 -0.392 -1.707 1.00 0.00 H new ATOM 0 HG23 ILE A 86 9.324 -0.156 -1.983 1.00 0.00 H new ATOM 0 HD11 ILE A 86 6.398 -1.678 -0.539 1.00 0.00 H new ATOM 0 HD12 ILE A 86 7.537 -0.414 -1.062 1.00 0.00 H new ATOM 0 HD13 ILE A 86 7.264 -1.845 -2.084 1.00 0.00 H new ATOM 1359 N ARG A 87 12.219 -3.454 -1.850 1.00 0.00 N ATOM 1360 CA ARG A 87 13.642 -3.601 -2.131 1.00 0.00 C ATOM 1361 C ARG A 87 13.862 -4.342 -3.447 1.00 0.00 C ATOM 1362 O ARG A 87 14.746 -3.991 -4.229 1.00 0.00 O ATOM 1363 CB ARG A 87 14.333 -4.349 -0.990 1.00 0.00 C ATOM 1364 CG ARG A 87 13.608 -5.615 -0.564 1.00 0.00 C ATOM 1365 CD ARG A 87 13.783 -5.884 0.923 1.00 0.00 C ATOM 1366 NE ARG A 87 14.910 -6.773 1.190 1.00 0.00 N ATOM 1367 CZ ARG A 87 16.163 -6.352 1.321 1.00 0.00 C ATOM 1368 NH1 ARG A 87 16.447 -5.062 1.211 1.00 0.00 N ATOM 1369 NH2 ARG A 87 17.135 -7.222 1.563 1.00 0.00 N ATOM 0 H ARG A 87 11.931 -3.806 -0.937 1.00 0.00 H new ATOM 0 HA ARG A 87 14.075 -2.605 -2.218 1.00 0.00 H new ATOM 0 HB2 ARG A 87 15.346 -4.607 -1.297 1.00 0.00 H new ATOM 0 HB3 ARG A 87 14.420 -3.684 -0.131 1.00 0.00 H new ATOM 0 HG2 ARG A 87 12.547 -5.523 -0.796 1.00 0.00 H new ATOM 0 HG3 ARG A 87 13.987 -6.462 -1.135 1.00 0.00 H new ATOM 0 HD2 ARG A 87 13.934 -4.940 1.447 1.00 0.00 H new ATOM 0 HD3 ARG A 87 12.870 -6.327 1.321 1.00 0.00 H new ATOM 0 HE ARG A 87 14.725 -7.772 1.281 1.00 0.00 H new ATOM 0 HH11 ARG A 87 15.703 -4.390 1.025 1.00 0.00 H new ATOM 0 HH12 ARG A 87 17.410 -4.741 1.312 1.00 0.00 H new ATOM 0 HH21 ARG A 87 16.921 -8.216 1.649 1.00 0.00 H new ATOM 0 HH22 ARG A 87 18.097 -6.897 1.663 1.00 0.00 H new ATOM 1383 N LYS A 88 13.053 -5.369 -3.684 1.00 0.00 N ATOM 1384 CA LYS A 88 13.158 -6.160 -4.905 1.00 0.00 C ATOM 1385 C LYS A 88 12.666 -5.367 -6.111 1.00 0.00 C ATOM 1386 O LYS A 88 12.676 -5.863 -7.238 1.00 0.00 O ATOM 1387 CB LYS A 88 12.353 -7.454 -4.769 1.00 0.00 C ATOM 1388 CG LYS A 88 12.774 -8.312 -3.588 1.00 0.00 C ATOM 1389 CD LYS A 88 13.855 -9.305 -3.977 1.00 0.00 C ATOM 1390 CE LYS A 88 13.257 -10.609 -4.485 1.00 0.00 C ATOM 1391 NZ LYS A 88 14.309 -11.562 -4.936 1.00 0.00 N ATOM 0 H LYS A 88 12.317 -5.673 -3.047 1.00 0.00 H new ATOM 0 HA LYS A 88 14.208 -6.407 -5.059 1.00 0.00 H new ATOM 0 HB2 LYS A 88 11.296 -7.206 -4.668 1.00 0.00 H new ATOM 0 HB3 LYS A 88 12.458 -8.035 -5.685 1.00 0.00 H new ATOM 0 HG2 LYS A 88 13.139 -7.672 -2.784 1.00 0.00 H new ATOM 0 HG3 LYS A 88 11.908 -8.849 -3.200 1.00 0.00 H new ATOM 0 HD2 LYS A 88 14.490 -8.870 -4.749 1.00 0.00 H new ATOM 0 HD3 LYS A 88 14.492 -9.507 -3.116 1.00 0.00 H new ATOM 0 HE2 LYS A 88 12.665 -11.069 -3.694 1.00 0.00 H new ATOM 0 HE3 LYS A 88 12.578 -10.400 -5.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 13.862 -12.438 -5.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 14.858 -11.133 -5.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 14.942 -11.782 -4.141 1.00 0.00 H new ATOM 1405 N TYR A 89 12.238 -4.134 -5.867 1.00 0.00 N ATOM 1406 CA TYR A 89 11.741 -3.272 -6.934 1.00 0.00 C ATOM 1407 C TYR A 89 12.698 -2.111 -7.186 1.00 0.00 C ATOM 1408 O TYR A 89 12.961 -1.745 -8.332 1.00 0.00 O ATOM 1409 CB TYR A 89 10.353 -2.737 -6.581 1.00 0.00 C ATOM 1410 CG TYR A 89 9.889 -1.614 -7.482 1.00 0.00 C ATOM 1411 CD1 TYR A 89 9.240 -1.882 -8.680 1.00 0.00 C ATOM 1412 CD2 TYR A 89 10.102 -0.286 -7.134 1.00 0.00 C ATOM 1413 CE1 TYR A 89 8.816 -0.860 -9.507 1.00 0.00 C ATOM 1414 CE2 TYR A 89 9.680 0.743 -7.954 1.00 0.00 C ATOM 1415 CZ TYR A 89 9.037 0.451 -9.139 1.00 0.00 C ATOM 1416 OH TYR A 89 8.617 1.473 -9.959 1.00 0.00 O ATOM 0 H TYR A 89 12.225 -3.708 -4.940 1.00 0.00 H new ATOM 0 HA TYR A 89 11.672 -3.867 -7.845 1.00 0.00 H new ATOM 0 HB2 TYR A 89 9.634 -3.554 -6.633 1.00 0.00 H new ATOM 0 HB3 TYR A 89 10.360 -2.385 -5.550 1.00 0.00 H new ATOM 0 HD1 TYR A 89 9.064 -2.907 -8.970 1.00 0.00 H new ATOM 0 HD2 TYR A 89 10.606 -0.054 -6.207 1.00 0.00 H new ATOM 0 HE1 TYR A 89 8.314 -1.086 -10.436 1.00 0.00 H new ATOM 0 HE2 TYR A 89 9.853 1.770 -7.669 1.00 0.00 H new ATOM 0 HH TYR A 89 7.986 1.122 -10.622 1.00 0.00 H new ATOM 1426 N VAL A 90 13.216 -1.534 -6.106 1.00 0.00 N ATOM 1427 CA VAL A 90 14.145 -0.415 -6.208 1.00 0.00 C ATOM 1428 C VAL A 90 15.507 -0.876 -6.714 1.00 0.00 C ATOM 1429 O VAL A 90 16.222 -0.122 -7.373 1.00 0.00 O ATOM 1430 CB VAL A 90 14.325 0.290 -4.850 1.00 0.00 C ATOM 1431 CG1 VAL A 90 13.165 1.236 -4.581 1.00 0.00 C ATOM 1432 CG2 VAL A 90 14.459 -0.733 -3.733 1.00 0.00 C ATOM 0 H VAL A 90 13.008 -1.823 -5.150 1.00 0.00 H new ATOM 0 HA VAL A 90 13.716 0.289 -6.921 1.00 0.00 H new ATOM 0 HB VAL A 90 15.242 0.879 -4.885 1.00 0.00 H new ATOM 0 HG11 VAL A 90 13.310 1.725 -3.617 1.00 0.00 H new ATOM 0 HG12 VAL A 90 13.120 1.990 -5.367 1.00 0.00 H new ATOM 0 HG13 VAL A 90 12.232 0.673 -4.565 1.00 0.00 H new ATOM 0 HG21 VAL A 90 14.585 -0.218 -2.781 1.00 0.00 H new ATOM 0 HG22 VAL A 90 13.561 -1.350 -3.695 1.00 0.00 H new ATOM 0 HG23 VAL A 90 15.326 -1.366 -3.921 1.00 0.00 H new ATOM 1442 N GLU A 91 15.859 -2.119 -6.400 1.00 0.00 N ATOM 1443 CA GLU A 91 17.137 -2.680 -6.824 1.00 0.00 C ATOM 1444 C GLU A 91 17.103 -3.056 -8.302 1.00 0.00 C ATOM 1445 O GLU A 91 18.005 -2.708 -9.063 1.00 0.00 O ATOM 1446 CB GLU A 91 17.484 -3.909 -5.981 1.00 0.00 C ATOM 1447 CG GLU A 91 17.742 -3.590 -4.518 1.00 0.00 C ATOM 1448 CD GLU A 91 19.147 -3.077 -4.271 1.00 0.00 C ATOM 1449 OE1 GLU A 91 19.406 -1.892 -4.567 1.00 0.00 O ATOM 1450 OE2 GLU A 91 19.988 -3.861 -3.783 1.00 0.00 O ATOM 0 H GLU A 91 15.278 -2.756 -5.854 1.00 0.00 H new ATOM 0 HA GLU A 91 17.905 -1.920 -6.679 1.00 0.00 H new ATOM 0 HB2 GLU A 91 16.668 -4.628 -6.049 1.00 0.00 H new ATOM 0 HB3 GLU A 91 18.368 -4.389 -6.401 1.00 0.00 H new ATOM 0 HG2 GLU A 91 17.022 -2.844 -4.180 1.00 0.00 H new ATOM 0 HG3 GLU A 91 17.576 -4.486 -3.920 1.00 0.00 H new