USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 257 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: B 4 GLN : amide:sc= -0.922 K(o=-2,f=0.41) USER MOD Set 1.2: B 10 HIS : no HD1:sc= -1.04 K(o=-2,f=-2.6!) USER MOD Set 2.1: A 14 TYR OH : rot 180:sc= 0.00788 USER MOD Set 2.2: A 18 ASN : amide:sc= 0.0497 K(o=0.058,f=-0.78!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0162 USER MOD Single : A 9 SER OG : rot 12:sc= 0.176 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ 140:sc= 0.344 (180deg=0.023) USER MOD Single : B 3 ASN : amide:sc= 0.688 K(o=0.69,f=0) USER MOD Single : B 5 HIS : no HD1:sc= 0.0936 K(o=0.094,f=-1.8) USER MOD Single : B 9 SER OG : rot -48:sc= 0.172 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 6 4.190 4.350 3.126 1.00 0.00 N ATOM 78 CA CYS A 6 5.497 4.775 2.602 1.00 0.00 C ATOM 79 C CYS A 6 6.065 6.091 3.203 1.00 0.00 C ATOM 80 O CYS A 6 7.192 6.081 3.699 1.00 0.00 O ATOM 81 CB CYS A 6 5.446 4.803 1.063 1.00 0.00 C ATOM 82 SG CYS A 6 6.942 5.466 0.285 1.00 0.00 S ATOM 0 HA CYS A 6 6.218 4.028 2.934 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.278 3.790 0.697 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.591 5.401 0.749 1.00 0.00 H new ATOM 87 N CYS A 7 5.380 7.242 3.246 1.00 0.00 N ATOM 88 CA CYS A 7 4.083 7.609 2.653 1.00 0.00 C ATOM 89 C CYS A 7 4.203 8.813 1.688 1.00 0.00 C ATOM 90 O CYS A 7 3.532 8.855 0.657 1.00 0.00 O ATOM 91 CB CYS A 7 3.126 7.946 3.809 1.00 0.00 C ATOM 92 SG CYS A 7 1.538 8.710 3.359 1.00 0.00 S ATOM 0 H CYS A 7 5.768 8.034 3.759 1.00 0.00 H new ATOM 0 HA CYS A 7 3.708 6.774 2.061 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.918 7.027 4.357 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.644 8.616 4.495 1.00 0.00 H new ATOM 97 N THR A 8 5.063 9.789 2.008 1.00 0.00 N ATOM 98 CA THR A 8 5.233 11.054 1.261 1.00 0.00 C ATOM 99 C THR A 8 6.134 10.934 0.023 1.00 0.00 C ATOM 100 O THR A 8 6.131 11.827 -0.827 1.00 0.00 O ATOM 101 CB THR A 8 5.778 12.155 2.185 1.00 0.00 C ATOM 102 OG1 THR A 8 6.927 11.688 2.867 1.00 0.00 O ATOM 103 CG2 THR A 8 4.750 12.569 3.239 1.00 0.00 C ATOM 0 H THR A 8 5.681 9.723 2.817 1.00 0.00 H new ATOM 0 HA THR A 8 4.238 11.316 0.900 1.00 0.00 H new ATOM 0 HB THR A 8 6.016 13.012 1.555 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.270 12.395 3.453 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.172 13.349 3.873 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.855 12.948 2.745 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.489 11.706 3.851 1.00 0.00 H new ATOM 111 N SER A 9 6.868 9.827 -0.113 1.00 0.00 N ATOM 112 CA SER A 9 7.621 9.433 -1.313 1.00 0.00 C ATOM 113 C SER A 9 6.944 8.256 -2.041 1.00 0.00 C ATOM 114 O SER A 9 5.863 7.804 -1.655 1.00 0.00 O ATOM 115 CB SER A 9 9.079 9.138 -0.930 1.00 0.00 C ATOM 116 OG SER A 9 9.169 7.988 -0.108 1.00 0.00 O ATOM 0 H SER A 9 6.960 9.148 0.643 1.00 0.00 H new ATOM 0 HA SER A 9 7.624 10.259 -2.025 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.672 8.991 -1.832 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.501 9.996 -0.407 1.00 0.00 H new ATOM 0 HG SER A 9 8.312 7.513 -0.115 1.00 0.00 H new ATOM 122 N ILE A 10 7.548 7.779 -3.135 1.00 0.00 N ATOM 123 CA ILE A 10 6.991 6.707 -3.985 1.00 0.00 C ATOM 124 C ILE A 10 7.468 5.304 -3.537 1.00 0.00 C ATOM 125 O ILE A 10 6.814 4.305 -3.840 1.00 0.00 O ATOM 126 CB ILE A 10 7.258 7.052 -5.478 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.647 8.440 -5.806 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.667 5.996 -6.425 1.00 0.00 C ATOM 129 CD1 ILE A 10 6.812 8.941 -7.244 1.00 0.00 C ATOM 0 H ILE A 10 8.449 8.127 -3.464 1.00 0.00 H new ATOM 0 HA ILE A 10 5.909 6.655 -3.865 1.00 0.00 H new ATOM 0 HB ILE A 10 8.337 7.068 -5.628 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.582 8.406 -5.578 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.093 9.175 -5.136 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.876 6.276 -7.458 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.116 5.026 -6.214 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.589 5.937 -6.276 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.343 9.920 -7.344 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.873 9.021 -7.482 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.338 8.239 -7.930 1.00 0.00 H new ATOM 141 N CYS A 11 8.541 5.242 -2.735 1.00 0.00 N ATOM 142 CA CYS A 11 9.240 4.046 -2.232 1.00 0.00 C ATOM 143 C CYS A 11 9.864 3.115 -3.295 1.00 0.00 C ATOM 144 O CYS A 11 9.338 2.902 -4.390 1.00 0.00 O ATOM 145 CB CYS A 11 8.384 3.262 -1.218 1.00 0.00 C ATOM 146 SG CYS A 11 8.318 3.982 0.445 1.00 0.00 S ATOM 0 H CYS A 11 8.980 6.097 -2.392 1.00 0.00 H new ATOM 0 HA CYS A 11 10.107 4.461 -1.717 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.368 3.185 -1.605 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.774 2.247 -1.143 1.00 0.00 H new ATOM 151 N SER A 12 10.993 2.504 -2.920 1.00 0.00 N ATOM 152 CA SER A 12 11.590 1.348 -3.609 1.00 0.00 C ATOM 153 C SER A 12 10.901 0.047 -3.178 1.00 0.00 C ATOM 154 O SER A 12 10.363 -0.040 -2.071 1.00 0.00 O ATOM 155 CB SER A 12 13.096 1.267 -3.323 1.00 0.00 C ATOM 156 OG SER A 12 13.750 2.450 -3.757 1.00 0.00 O ATOM 0 H SER A 12 11.533 2.805 -2.109 1.00 0.00 H new ATOM 0 HA SER A 12 11.445 1.481 -4.681 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.262 1.124 -2.255 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.522 0.402 -3.831 1.00 0.00 H new ATOM 0 HG SER A 12 14.709 2.383 -3.566 1.00 0.00 H new ATOM 162 N LEU A 13 10.948 -0.993 -4.016 1.00 0.00 N ATOM 163 CA LEU A 13 10.227 -2.256 -3.790 1.00 0.00 C ATOM 164 C LEU A 13 10.637 -2.955 -2.479 1.00 0.00 C ATOM 165 O LEU A 13 9.794 -3.556 -1.815 1.00 0.00 O ATOM 166 CB LEU A 13 10.440 -3.207 -4.986 1.00 0.00 C ATOM 167 CG LEU A 13 9.813 -2.830 -6.347 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.325 -2.496 -6.235 1.00 0.00 C ATOM 169 CD2 LEU A 13 10.510 -1.671 -7.061 1.00 0.00 C ATOM 0 H LEU A 13 11.492 -0.985 -4.879 1.00 0.00 H new ATOM 0 HA LEU A 13 9.170 -2.006 -3.698 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.514 -3.317 -5.135 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.055 -4.187 -4.703 1.00 0.00 H new ATOM 0 HG LEU A 13 9.950 -3.730 -6.946 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.935 -2.238 -7.220 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.786 -3.360 -5.846 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.192 -1.651 -5.559 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.007 -1.472 -8.007 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.470 -0.780 -6.434 1.00 0.00 H new ATOM 0 HD23 LEU A 13 11.551 -1.934 -7.251 1.00 0.00 H new ATOM 181 N TYR A 14 11.896 -2.806 -2.054 1.00 0.00 N ATOM 182 CA TYR A 14 12.402 -3.310 -0.770 1.00 0.00 C ATOM 183 C TYR A 14 11.585 -2.811 0.442 1.00 0.00 C ATOM 184 O TYR A 14 11.329 -3.576 1.373 1.00 0.00 O ATOM 185 CB TYR A 14 13.879 -2.901 -0.639 1.00 0.00 C ATOM 186 CG TYR A 14 14.442 -3.112 0.753 1.00 0.00 C ATOM 187 CD1 TYR A 14 14.865 -4.391 1.165 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.452 -2.038 1.665 1.00 0.00 C ATOM 189 CE1 TYR A 14 15.277 -4.601 2.496 1.00 0.00 C ATOM 190 CE2 TYR A 14 14.849 -2.246 2.996 1.00 0.00 C ATOM 191 CZ TYR A 14 15.256 -3.530 3.419 1.00 0.00 C ATOM 192 OH TYR A 14 15.600 -3.739 4.720 1.00 0.00 O ATOM 0 H TYR A 14 12.607 -2.322 -2.603 1.00 0.00 H new ATOM 0 HA TYR A 14 12.301 -4.395 -0.765 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.471 -3.473 -1.353 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.982 -1.850 -0.909 1.00 0.00 H new ATOM 0 HD1 TYR A 14 14.873 -5.210 0.461 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.154 -1.052 1.340 1.00 0.00 H new ATOM 0 HE1 TYR A 14 15.609 -5.579 2.811 1.00 0.00 H new ATOM 0 HE2 TYR A 14 14.843 -1.424 3.696 1.00 0.00 H new ATOM 0 HH TYR A 14 15.531 -2.896 5.216 1.00 0.00 H new ATOM 202 N GLN A 15 11.113 -1.558 0.415 1.00 0.00 N ATOM 203 CA GLN A 15 10.305 -0.974 1.501 1.00 0.00 C ATOM 204 C GLN A 15 8.940 -1.664 1.616 1.00 0.00 C ATOM 205 O GLN A 15 8.408 -1.842 2.712 1.00 0.00 O ATOM 206 CB GLN A 15 10.089 0.525 1.250 1.00 0.00 C ATOM 207 CG GLN A 15 11.391 1.339 1.214 1.00 0.00 C ATOM 208 CD GLN A 15 12.027 1.515 2.593 1.00 0.00 C ATOM 209 OE1 GLN A 15 13.058 0.941 2.914 1.00 0.00 O ATOM 210 NE2 GLN A 15 11.451 2.323 3.460 1.00 0.00 N ATOM 0 H GLN A 15 11.279 -0.917 -0.361 1.00 0.00 H new ATOM 0 HA GLN A 15 10.850 -1.121 2.433 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.564 0.654 0.303 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.442 0.926 2.030 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.103 0.845 0.553 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.187 2.321 0.787 1.00 0.00 H new ATOM 0 HE21 GLN A 15 10.591 2.810 3.209 1.00 0.00 H new ATOM 0 HE22 GLN A 15 11.866 2.461 4.382 1.00 0.00 H new ATOM 219 N LEU A 16 8.396 -2.089 0.474 1.00 0.00 N ATOM 220 CA LEU A 16 7.146 -2.847 0.384 1.00 0.00 C ATOM 221 C LEU A 16 7.357 -4.305 0.833 1.00 0.00 C ATOM 222 O LEU A 16 6.528 -4.876 1.541 1.00 0.00 O ATOM 223 CB LEU A 16 6.598 -2.773 -1.057 1.00 0.00 C ATOM 224 CG LEU A 16 6.592 -1.376 -1.704 1.00 0.00 C ATOM 225 CD1 LEU A 16 5.965 -1.442 -3.093 1.00 0.00 C ATOM 226 CD2 LEU A 16 5.835 -0.337 -0.877 1.00 0.00 C ATOM 0 H LEU A 16 8.822 -1.912 -0.436 1.00 0.00 H new ATOM 0 HA LEU A 16 6.410 -2.406 1.056 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.189 -3.440 -1.684 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.578 -3.156 -1.057 1.00 0.00 H new ATOM 0 HG LEU A 16 7.634 -1.063 -1.763 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.966 -0.448 -3.540 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.541 -2.123 -3.720 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.939 -1.802 -3.012 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.867 0.626 -1.386 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.798 -0.651 -0.759 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.300 -0.244 0.105 1.00 0.00 H new ATOM 238 N GLU A 17 8.509 -4.899 0.507 1.00 0.00 N ATOM 239 CA GLU A 17 8.903 -6.226 1.001 1.00 0.00 C ATOM 240 C GLU A 17 9.058 -6.278 2.535 1.00 0.00 C ATOM 241 O GLU A 17 8.775 -7.319 3.129 1.00 0.00 O ATOM 242 CB GLU A 17 10.184 -6.717 0.305 1.00 0.00 C ATOM 243 CG GLU A 17 9.955 -7.065 -1.171 1.00 0.00 C ATOM 244 CD GLU A 17 11.248 -7.595 -1.818 1.00 0.00 C ATOM 245 OE1 GLU A 17 11.494 -8.826 -1.767 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 12.030 -6.792 -2.382 1.00 0.00 O ATOM 0 H GLU A 17 9.200 -4.472 -0.110 1.00 0.00 H new ATOM 0 HA GLU A 17 8.086 -6.902 0.748 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.951 -5.946 0.378 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.563 -7.595 0.827 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.168 -7.815 -1.254 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.611 -6.181 -1.708 1.00 0.00 H new ATOM 253 N ASN A 18 9.397 -5.167 3.209 1.00 0.00 N ATOM 254 CA ASN A 18 9.370 -5.103 4.680 1.00 0.00 C ATOM 255 C ASN A 18 7.946 -5.278 5.256 1.00 0.00 C ATOM 256 O ASN A 18 7.799 -5.804 6.361 1.00 0.00 O ATOM 257 CB ASN A 18 9.977 -3.784 5.197 1.00 0.00 C ATOM 258 CG ASN A 18 11.435 -3.538 4.843 1.00 0.00 C ATOM 259 OD1 ASN A 18 11.795 -2.505 4.302 1.00 0.00 O ATOM 260 ND2 ASN A 18 12.339 -4.425 5.201 1.00 0.00 N ATOM 0 H ASN A 18 9.693 -4.301 2.759 1.00 0.00 H new ATOM 0 HA ASN A 18 9.978 -5.938 5.028 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.384 -2.957 4.807 1.00 0.00 H new ATOM 0 HB3 ASN A 18 9.879 -3.762 6.282 1.00 0.00 H new ATOM 0 HD21 ASN A 18 13.328 -4.245 5.025 1.00 0.00 H new ATOM 0 HD22 ASN A 18 12.051 -5.292 5.654 1.00 0.00 H new ATOM 267 N TYR A 19 6.898 -4.882 4.520 1.00 0.00 N ATOM 268 CA TYR A 19 5.496 -5.099 4.904 1.00 0.00 C ATOM 269 C TYR A 19 5.012 -6.526 4.574 1.00 0.00 C ATOM 270 O TYR A 19 4.184 -7.082 5.298 1.00 0.00 O ATOM 271 CB TYR A 19 4.597 -4.062 4.210 1.00 0.00 C ATOM 272 CG TYR A 19 4.978 -2.593 4.353 1.00 0.00 C ATOM 273 CD1 TYR A 19 5.511 -2.080 5.556 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.730 -1.715 3.280 1.00 0.00 C ATOM 275 CE1 TYR A 19 5.789 -0.703 5.680 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.006 -0.341 3.397 1.00 0.00 C ATOM 277 CZ TYR A 19 5.537 0.171 4.598 1.00 0.00 C ATOM 278 OH TYR A 19 5.798 1.503 4.706 1.00 0.00 O ATOM 0 H TYR A 19 7.002 -4.396 3.629 1.00 0.00 H new ATOM 0 HA TYR A 19 5.431 -4.979 5.985 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.568 -4.300 3.147 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.584 -4.186 4.592 1.00 0.00 H new ATOM 0 HD1 TYR A 19 5.706 -2.745 6.384 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.323 -2.101 2.357 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.195 -0.316 6.603 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.811 0.322 2.567 1.00 0.00 H new ATOM 0 HH TYR A 19 5.565 1.951 3.866 1.00 0.00 H new ATOM 288 N CYS A 20 5.552 -7.137 3.512 1.00 0.00 N ATOM 289 CA CYS A 20 5.312 -8.541 3.146 1.00 0.00 C ATOM 290 C CYS A 20 5.949 -9.533 4.146 1.00 0.00 C ATOM 291 O CYS A 20 5.378 -10.588 4.437 1.00 0.00 O ATOM 292 CB CYS A 20 5.878 -8.755 1.736 1.00 0.00 C ATOM 293 SG CYS A 20 5.711 -10.425 1.049 1.00 0.00 S ATOM 0 H CYS A 20 6.182 -6.659 2.868 1.00 0.00 H new ATOM 0 HA CYS A 20 4.240 -8.738 3.172 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.386 -8.056 1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.936 -8.494 1.749 1.00 0.00 H new ATOM 298 N ASN A 21 7.123 -9.197 4.692 1.00 0.00 N ATOM 299 CA ASN A 21 7.857 -10.015 5.663 1.00 0.00 C ATOM 300 C ASN A 21 7.086 -10.187 6.990 1.00 0.00 C ATOM 301 O ASN A 21 6.722 -9.209 7.660 1.00 0.00 O ATOM 302 CB ASN A 21 9.253 -9.397 5.864 1.00 0.00 C ATOM 303 CG ASN A 21 10.127 -10.241 6.777 1.00 0.00 C ATOM 304 OD1 ASN A 21 10.231 -10.006 7.973 1.00 0.00 O ATOM 305 ND2 ASN A 21 10.752 -11.273 6.257 1.00 0.00 N ATOM 0 H ASN A 21 7.601 -8.325 4.464 1.00 0.00 H new ATOM 0 HA ASN A 21 7.968 -11.026 5.272 1.00 0.00 H new ATOM 0 HB2 ASN A 21 9.742 -9.286 4.896 1.00 0.00 H new ATOM 0 HB3 ASN A 21 9.149 -8.397 6.286 1.00 0.00 H new ATOM 0 HD21 ASN A 21 11.322 -11.876 6.850 1.00 0.00 H new ATOM 0 HD22 ASN A 21 10.667 -11.471 5.260 1.00 0.00 H new ATOM 313 N PHE B 1 3.337 2.235 -9.230 1.00 0.00 N ATOM 314 CA PHE B 1 4.777 2.170 -8.974 1.00 0.00 C ATOM 315 C PHE B 1 5.552 3.261 -9.732 1.00 0.00 C ATOM 316 O PHE B 1 5.134 3.679 -10.814 1.00 0.00 O ATOM 317 CB PHE B 1 5.318 0.786 -9.370 1.00 0.00 C ATOM 318 CG PHE B 1 4.711 -0.392 -8.628 1.00 0.00 C ATOM 319 CD1 PHE B 1 5.234 -0.787 -7.382 1.00 0.00 C ATOM 320 CD2 PHE B 1 3.647 -1.117 -9.201 1.00 0.00 C ATOM 321 CE1 PHE B 1 4.714 -1.917 -6.728 1.00 0.00 C ATOM 322 CE2 PHE B 1 3.122 -2.243 -8.540 1.00 0.00 C ATOM 323 CZ PHE B 1 3.666 -2.650 -7.311 1.00 0.00 C ATOM 0 H1 PHE B 1 2.958 1.271 -9.327 1.00 0.00 H new ATOM 0 H2 PHE B 1 2.865 2.714 -8.437 1.00 0.00 H new ATOM 0 H3 PHE B 1 3.164 2.765 -10.108 1.00 0.00 H new ATOM 0 HA PHE B 1 4.924 2.339 -7.907 1.00 0.00 H new ATOM 0 HB2 PHE B 1 5.154 0.643 -10.438 1.00 0.00 H new ATOM 0 HB3 PHE B 1 6.396 0.777 -9.209 1.00 0.00 H new ATOM 0 HD1 PHE B 1 6.035 -0.222 -6.929 1.00 0.00 H new ATOM 0 HD2 PHE B 1 3.234 -0.808 -10.150 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.121 -2.223 -5.775 1.00 0.00 H new ATOM 0 HE2 PHE B 1 2.302 -2.793 -8.977 1.00 0.00 H new ATOM 0 HZ PHE B 1 3.279 -3.527 -6.813 1.00 0.00 H new ATOM 333 N VAL B 2 6.694 3.689 -9.173 1.00 0.00 N ATOM 334 CA VAL B 2 7.754 4.588 -9.706 1.00 0.00 C ATOM 335 C VAL B 2 7.353 5.994 -10.210 1.00 0.00 C ATOM 336 O VAL B 2 8.200 6.886 -10.261 1.00 0.00 O ATOM 337 CB VAL B 2 8.676 3.820 -10.688 1.00 0.00 C ATOM 338 CG1 VAL B 2 8.162 3.757 -12.133 1.00 0.00 C ATOM 339 CG2 VAL B 2 10.103 4.381 -10.709 1.00 0.00 C ATOM 0 H VAL B 2 6.933 3.384 -8.229 1.00 0.00 H new ATOM 0 HA VAL B 2 8.313 4.870 -8.814 1.00 0.00 H new ATOM 0 HB VAL B 2 8.675 2.805 -10.290 1.00 0.00 H new ATOM 0 HG11 VAL B 2 8.871 3.201 -12.747 1.00 0.00 H new ATOM 0 HG12 VAL B 2 7.194 3.257 -12.153 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.056 4.768 -12.526 1.00 0.00 H new ATOM 0 HG21 VAL B 2 10.709 3.809 -11.412 1.00 0.00 H new ATOM 0 HG22 VAL B 2 10.079 5.426 -11.018 1.00 0.00 H new ATOM 0 HG23 VAL B 2 10.538 4.307 -9.712 1.00 0.00 H new ATOM 349 N ASN B 3 6.080 6.232 -10.536 1.00 0.00 N ATOM 350 CA ASN B 3 5.562 7.472 -11.135 1.00 0.00 C ATOM 351 C ASN B 3 4.326 8.060 -10.415 1.00 0.00 C ATOM 352 O ASN B 3 3.934 9.196 -10.693 1.00 0.00 O ATOM 353 CB ASN B 3 5.307 7.220 -12.635 1.00 0.00 C ATOM 354 CG ASN B 3 3.940 6.623 -12.951 1.00 0.00 C ATOM 355 OD1 ASN B 3 3.048 7.294 -13.453 1.00 0.00 O ATOM 356 ND2 ASN B 3 3.709 5.360 -12.671 1.00 0.00 N ATOM 0 H ASN B 3 5.348 5.538 -10.385 1.00 0.00 H new ATOM 0 HA ASN B 3 6.319 8.246 -11.011 1.00 0.00 H new ATOM 0 HB2 ASN B 3 5.411 8.163 -13.172 1.00 0.00 H new ATOM 0 HB3 ASN B 3 6.079 6.550 -13.015 1.00 0.00 H new ATOM 0 HD21 ASN B 3 2.796 4.952 -12.872 1.00 0.00 H new ATOM 0 HD22 ASN B 3 4.443 4.788 -12.252 1.00 0.00 H new ATOM 363 N GLN B 4 3.728 7.310 -9.482 1.00 0.00 N ATOM 364 CA GLN B 4 2.632 7.746 -8.611 1.00 0.00 C ATOM 365 C GLN B 4 2.841 7.178 -7.200 1.00 0.00 C ATOM 366 O GLN B 4 3.174 6.003 -7.041 1.00 0.00 O ATOM 367 CB GLN B 4 1.282 7.274 -9.182 1.00 0.00 C ATOM 368 CG GLN B 4 0.075 7.953 -8.503 1.00 0.00 C ATOM 369 CD GLN B 4 -1.094 6.994 -8.286 1.00 0.00 C ATOM 370 OE1 GLN B 4 -1.953 6.808 -9.139 1.00 0.00 O ATOM 371 NE2 GLN B 4 -1.172 6.346 -7.144 1.00 0.00 N ATOM 0 H GLN B 4 4.006 6.344 -9.307 1.00 0.00 H new ATOM 0 HA GLN B 4 2.624 8.835 -8.560 1.00 0.00 H new ATOM 0 HB2 GLN B 4 1.254 7.479 -10.252 1.00 0.00 H new ATOM 0 HB3 GLN B 4 1.200 6.194 -9.062 1.00 0.00 H new ATOM 0 HG2 GLN B 4 0.387 8.363 -7.542 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -0.257 8.792 -9.115 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -0.463 6.492 -6.425 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -1.941 5.698 -6.977 1.00 0.00 H new ATOM 380 N HIS B 5 2.617 8.002 -6.177 1.00 0.00 N ATOM 381 CA HIS B 5 2.731 7.642 -4.761 1.00 0.00 C ATOM 382 C HIS B 5 1.704 6.572 -4.362 1.00 0.00 C ATOM 383 O HIS B 5 0.560 6.595 -4.824 1.00 0.00 O ATOM 384 CB HIS B 5 2.582 8.915 -3.908 1.00 0.00 C ATOM 385 CG HIS B 5 3.580 9.997 -4.260 1.00 0.00 C ATOM 386 ND1 HIS B 5 3.660 10.671 -5.486 1.00 0.00 N ATOM 387 CD2 HIS B 5 4.601 10.422 -3.464 1.00 0.00 C ATOM 388 CE1 HIS B 5 4.738 11.467 -5.400 1.00 0.00 C ATOM 389 NE2 HIS B 5 5.312 11.352 -4.190 1.00 0.00 N ATOM 0 H HIS B 5 2.341 8.974 -6.315 1.00 0.00 H new ATOM 0 HA HIS B 5 3.713 7.204 -4.583 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.573 9.309 -4.030 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.697 8.654 -2.856 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.812 10.093 -2.457 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.094 12.109 -6.192 1.00 0.00 H new ATOM 0 HE2 HIS B 5 6.132 11.865 -3.866 1.00 0.00 H new ATOM 397 N LEU B 6 2.105 5.638 -3.494 1.00 0.00 N ATOM 398 CA LEU B 6 1.289 4.475 -3.106 1.00 0.00 C ATOM 399 C LEU B 6 0.296 4.770 -1.962 1.00 0.00 C ATOM 400 O LEU B 6 -0.659 4.022 -1.752 1.00 0.00 O ATOM 401 CB LEU B 6 2.227 3.299 -2.751 1.00 0.00 C ATOM 402 CG LEU B 6 2.611 2.396 -3.942 1.00 0.00 C ATOM 403 CD1 LEU B 6 3.283 3.135 -5.099 1.00 0.00 C ATOM 404 CD2 LEU B 6 3.576 1.314 -3.464 1.00 0.00 C ATOM 0 H LEU B 6 3.015 5.665 -3.034 1.00 0.00 H new ATOM 0 HA LEU B 6 0.665 4.210 -3.959 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.139 3.700 -2.309 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.746 2.686 -1.989 1.00 0.00 H new ATOM 0 HG LEU B 6 1.673 1.986 -4.316 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.520 2.428 -5.894 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.608 3.900 -5.483 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.201 3.605 -4.746 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.850 0.674 -4.303 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.473 1.781 -3.056 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.096 0.714 -2.691 1.00 0.00 H new ATOM 416 N CYS B 7 0.516 5.847 -1.208 1.00 0.00 N ATOM 417 CA CYS B 7 -0.117 6.069 0.099 1.00 0.00 C ATOM 418 C CYS B 7 -1.618 6.443 0.032 1.00 0.00 C ATOM 419 O CYS B 7 -2.339 6.262 1.016 1.00 0.00 O ATOM 420 CB CYS B 7 0.713 7.117 0.857 1.00 0.00 C ATOM 421 SG CYS B 7 0.370 7.207 2.635 1.00 0.00 S ATOM 0 H CYS B 7 1.145 6.600 -1.487 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.119 5.122 0.638 1.00 0.00 H new ATOM 0 HB2 CYS B 7 1.771 6.896 0.715 1.00 0.00 H new ATOM 0 HB3 CYS B 7 0.530 8.096 0.415 1.00 0.00 H new ATOM 426 N GLY B 8 -2.106 6.931 -1.118 1.00 0.00 N ATOM 427 CA GLY B 8 -3.493 7.383 -1.303 1.00 0.00 C ATOM 428 C GLY B 8 -4.531 6.263 -1.145 1.00 0.00 C ATOM 429 O GLY B 8 -5.337 6.283 -0.212 1.00 0.00 O ATOM 0 H GLY B 8 -1.538 7.024 -1.960 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.709 8.171 -0.582 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.594 7.823 -2.295 1.00 0.00 H new ATOM 433 N SER B 9 -4.504 5.278 -2.049 1.00 0.00 N ATOM 434 CA SER B 9 -5.382 4.091 -2.028 1.00 0.00 C ATOM 435 C SER B 9 -4.733 2.848 -2.674 1.00 0.00 C ATOM 436 O SER B 9 -5.414 1.872 -3.002 1.00 0.00 O ATOM 437 CB SER B 9 -6.708 4.444 -2.726 1.00 0.00 C ATOM 438 OG SER B 9 -7.738 3.522 -2.402 1.00 0.00 O ATOM 0 H SER B 9 -3.857 5.279 -2.837 1.00 0.00 H new ATOM 0 HA SER B 9 -5.563 3.823 -0.987 1.00 0.00 H new ATOM 0 HB2 SER B 9 -7.015 5.449 -2.435 1.00 0.00 H new ATOM 0 HB3 SER B 9 -6.558 4.456 -3.806 1.00 0.00 H new ATOM 0 HG SER B 9 -7.401 2.607 -2.500 1.00 0.00 H new ATOM 444 N HIS B 10 -3.415 2.884 -2.908 1.00 0.00 N ATOM 445 CA HIS B 10 -2.734 2.055 -3.916 1.00 0.00 C ATOM 446 C HIS B 10 -1.773 1.018 -3.319 1.00 0.00 C ATOM 447 O HIS B 10 -1.503 -0.007 -3.949 1.00 0.00 O ATOM 448 CB HIS B 10 -2.007 3.007 -4.878 1.00 0.00 C ATOM 449 CG HIS B 10 -2.917 4.022 -5.529 1.00 0.00 C ATOM 450 ND1 HIS B 10 -3.314 5.239 -4.960 1.00 0.00 N ATOM 451 CD2 HIS B 10 -3.500 3.902 -6.756 1.00 0.00 C ATOM 452 CE1 HIS B 10 -4.140 5.814 -5.853 1.00 0.00 C ATOM 453 NE2 HIS B 10 -4.260 5.037 -6.942 1.00 0.00 N ATOM 0 H HIS B 10 -2.781 3.498 -2.396 1.00 0.00 H new ATOM 0 HA HIS B 10 -3.481 1.460 -4.441 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -1.223 3.532 -4.332 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -1.517 2.420 -5.655 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -3.388 3.079 -7.447 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -4.635 6.764 -5.714 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -4.819 5.251 -7.768 1.00 0.00 H new ATOM 461 N LEU B 11 -1.294 1.245 -2.092 1.00 0.00 N ATOM 462 CA LEU B 11 -0.346 0.384 -1.377 1.00 0.00 C ATOM 463 C LEU B 11 -0.840 -1.064 -1.237 1.00 0.00 C ATOM 464 O LEU B 11 -0.044 -1.991 -1.352 1.00 0.00 O ATOM 465 CB LEU B 11 -0.075 1.021 0.001 1.00 0.00 C ATOM 466 CG LEU B 11 0.927 0.258 0.891 1.00 0.00 C ATOM 467 CD1 LEU B 11 2.309 0.143 0.252 1.00 0.00 C ATOM 468 CD2 LEU B 11 1.080 0.986 2.224 1.00 0.00 C ATOM 0 H LEU B 11 -1.566 2.064 -1.549 1.00 0.00 H new ATOM 0 HA LEU B 11 0.575 0.317 -1.955 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.297 2.034 -0.152 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.021 1.106 0.536 1.00 0.00 H new ATOM 0 HG LEU B 11 0.528 -0.747 1.028 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.975 -0.403 0.921 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.229 -0.391 -0.695 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.712 1.140 0.074 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.788 0.447 2.854 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.448 1.997 2.047 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.113 1.035 2.725 1.00 0.00 H new ATOM 480 N VAL B 12 -2.145 -1.277 -1.034 1.00 0.00 N ATOM 481 CA VAL B 12 -2.727 -2.616 -0.872 1.00 0.00 C ATOM 482 C VAL B 12 -2.667 -3.440 -2.165 1.00 0.00 C ATOM 483 O VAL B 12 -2.350 -4.627 -2.125 1.00 0.00 O ATOM 484 CB VAL B 12 -4.159 -2.529 -0.309 1.00 0.00 C ATOM 485 CG1 VAL B 12 -4.181 -1.795 1.040 1.00 0.00 C ATOM 486 CG2 VAL B 12 -5.170 -1.842 -1.238 1.00 0.00 C ATOM 0 H VAL B 12 -2.830 -0.524 -0.977 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.115 -3.150 -0.144 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.466 -3.569 -0.199 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.204 -1.749 1.413 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.558 -2.331 1.756 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.796 -0.783 0.910 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.150 -1.826 -0.761 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.846 -0.820 -1.436 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.233 -2.391 -2.177 1.00 0.00 H new ATOM 496 N GLU B 13 -2.879 -2.813 -3.327 1.00 0.00 N ATOM 497 CA GLU B 13 -2.741 -3.471 -4.634 1.00 0.00 C ATOM 498 C GLU B 13 -1.265 -3.698 -4.985 1.00 0.00 C ATOM 499 O GLU B 13 -0.896 -4.769 -5.471 1.00 0.00 O ATOM 500 CB GLU B 13 -3.418 -2.642 -5.738 1.00 0.00 C ATOM 501 CG GLU B 13 -4.931 -2.498 -5.530 1.00 0.00 C ATOM 502 CD GLU B 13 -5.594 -1.838 -6.755 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.565 -0.588 -6.869 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 -6.152 -2.563 -7.614 1.00 0.00 O ATOM 0 H GLU B 13 -3.152 -1.832 -3.389 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.235 -4.440 -4.568 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.965 -1.651 -5.772 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.232 -3.111 -6.704 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.373 -3.479 -5.357 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.124 -1.899 -4.640 1.00 0.00 H new ATOM 511 N ALA B 14 -0.402 -2.724 -4.672 1.00 0.00 N ATOM 512 CA ALA B 14 1.041 -2.854 -4.838 1.00 0.00 C ATOM 513 C ALA B 14 1.606 -4.014 -3.997 1.00 0.00 C ATOM 514 O ALA B 14 2.406 -4.803 -4.497 1.00 0.00 O ATOM 515 CB ALA B 14 1.701 -1.517 -4.487 1.00 0.00 C ATOM 0 H ALA B 14 -0.692 -1.822 -4.295 1.00 0.00 H new ATOM 0 HA ALA B 14 1.265 -3.098 -5.876 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.781 -1.602 -4.607 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.322 -0.739 -5.150 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.470 -1.258 -3.454 1.00 0.00 H new ATOM 521 N LEU B 15 1.146 -4.184 -2.753 1.00 0.00 N ATOM 522 CA LEU B 15 1.574 -5.281 -1.884 1.00 0.00 C ATOM 523 C LEU B 15 1.065 -6.651 -2.346 1.00 0.00 C ATOM 524 O LEU B 15 1.820 -7.614 -2.252 1.00 0.00 O ATOM 525 CB LEU B 15 1.190 -4.982 -0.425 1.00 0.00 C ATOM 526 CG LEU B 15 2.112 -3.937 0.227 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.543 -3.474 1.567 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.503 -4.516 0.493 1.00 0.00 C ATOM 0 H LEU B 15 0.464 -3.561 -2.321 1.00 0.00 H new ATOM 0 HA LEU B 15 2.660 -5.343 -1.950 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.161 -4.625 -0.390 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.227 -5.905 0.153 1.00 0.00 H new ATOM 0 HG LEU B 15 2.181 -3.100 -0.468 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.211 -2.735 2.010 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.561 -3.028 1.411 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.450 -4.328 2.238 1.00 0.00 H new ATOM 0 HD21 LEU B 15 4.132 -3.754 0.954 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.419 -5.372 1.163 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.950 -4.835 -0.448 1.00 0.00 H new ATOM 540 N TYR B 16 -0.129 -6.759 -2.935 1.00 0.00 N ATOM 541 CA TYR B 16 -0.544 -8.000 -3.605 1.00 0.00 C ATOM 542 C TYR B 16 0.379 -8.370 -4.783 1.00 0.00 C ATOM 543 O TYR B 16 0.720 -9.544 -4.949 1.00 0.00 O ATOM 544 CB TYR B 16 -2.008 -7.904 -4.060 1.00 0.00 C ATOM 545 CG TYR B 16 -2.983 -8.456 -3.039 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.977 -9.836 -2.758 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.890 -7.609 -2.375 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.870 -10.371 -1.813 1.00 0.00 C ATOM 549 CE2 TYR B 16 -4.787 -8.141 -1.429 1.00 0.00 C ATOM 550 CZ TYR B 16 -4.786 -9.524 -1.151 1.00 0.00 C ATOM 551 OH TYR B 16 -5.671 -10.040 -0.257 1.00 0.00 O ATOM 0 H TYR B 16 -0.822 -6.011 -2.963 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.457 -8.805 -2.875 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.253 -6.861 -4.261 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.127 -8.446 -4.998 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.283 -10.486 -3.271 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.898 -6.551 -2.591 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.856 -11.428 -1.594 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -5.477 -7.489 -0.915 1.00 0.00 H new ATOM 0 HH TYR B 16 -6.227 -9.319 0.107 1.00 0.00 H new ATOM 561 N LEU B 17 0.833 -7.385 -5.566 1.00 0.00 N ATOM 562 CA LEU B 17 1.723 -7.596 -6.717 1.00 0.00 C ATOM 563 C LEU B 17 3.190 -7.877 -6.323 1.00 0.00 C ATOM 564 O LEU B 17 3.879 -8.616 -7.029 1.00 0.00 O ATOM 565 CB LEU B 17 1.618 -6.374 -7.651 1.00 0.00 C ATOM 566 CG LEU B 17 0.253 -6.233 -8.359 1.00 0.00 C ATOM 567 CD1 LEU B 17 0.165 -4.871 -9.047 1.00 0.00 C ATOM 568 CD2 LEU B 17 0.036 -7.315 -9.421 1.00 0.00 C ATOM 0 H LEU B 17 0.590 -6.405 -5.417 1.00 0.00 H new ATOM 0 HA LEU B 17 1.393 -8.497 -7.233 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.809 -5.471 -7.072 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.401 -6.440 -8.406 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.514 -6.338 -7.592 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.800 -4.777 -9.545 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.269 -4.081 -8.304 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.964 -4.783 -9.784 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.937 -7.174 -9.891 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.818 -7.244 -10.177 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.073 -8.298 -8.952 1.00 0.00 H new ATOM 580 N VAL B 18 3.667 -7.323 -5.202 1.00 0.00 N ATOM 581 CA VAL B 18 5.052 -7.481 -4.701 1.00 0.00 C ATOM 582 C VAL B 18 5.211 -8.713 -3.804 1.00 0.00 C ATOM 583 O VAL B 18 6.220 -9.414 -3.887 1.00 0.00 O ATOM 584 CB VAL B 18 5.493 -6.192 -3.971 1.00 0.00 C ATOM 585 CG1 VAL B 18 6.843 -6.284 -3.246 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.624 -5.064 -4.994 1.00 0.00 C ATOM 0 H VAL B 18 3.092 -6.736 -4.598 1.00 0.00 H new ATOM 0 HA VAL B 18 5.703 -7.644 -5.560 1.00 0.00 H new ATOM 0 HB VAL B 18 4.726 -6.016 -3.216 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.064 -5.331 -2.766 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.798 -7.069 -2.491 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.627 -6.518 -3.966 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.935 -4.149 -4.489 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.368 -5.336 -5.743 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.663 -4.901 -5.481 1.00 0.00 H new ATOM 596 N CYS B 19 4.213 -8.995 -2.964 1.00 0.00 N ATOM 597 CA CYS B 19 4.226 -10.116 -2.016 1.00 0.00 C ATOM 598 C CYS B 19 3.738 -11.443 -2.635 1.00 0.00 C ATOM 599 O CYS B 19 4.163 -12.520 -2.212 1.00 0.00 O ATOM 600 CB CYS B 19 3.406 -9.709 -0.783 1.00 0.00 C ATOM 601 SG CYS B 19 3.715 -10.655 0.727 1.00 0.00 S ATOM 0 H CYS B 19 3.357 -8.442 -2.921 1.00 0.00 H new ATOM 0 HA CYS B 19 5.256 -10.318 -1.724 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.600 -8.657 -0.574 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.348 -9.795 -1.031 1.00 0.00 H new ATOM 606 N GLY B 20 2.879 -11.391 -3.660 1.00 0.00 N ATOM 607 CA GLY B 20 2.523 -12.557 -4.474 1.00 0.00 C ATOM 608 C GLY B 20 3.673 -12.998 -5.401 1.00 0.00 C ATOM 609 O GLY B 20 4.465 -12.173 -5.853 1.00 0.00 O ATOM 0 H GLY B 20 2.409 -10.533 -3.949 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.250 -13.384 -3.819 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.644 -12.323 -5.075 1.00 0.00 H new