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: A 12 SER OG : rot 180:sc= 0.0766 USER MOD Set 1.2: B 3 ASN : amide:sc= 0.0656 X(o=0.14,f=-0.33) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00766 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 34:sc= 0.556 USER MOD Single : A 21 ASN : amide:sc= 0.933 K(o=0.93,f=-0.42) USER MOD Single : B 1 PHE N :NH3+ 154:sc= 0.252 (180deg=0.0553) USER MOD Single : B 4 GLN : amide:sc= 0.68 K(o=0.68,f=0) USER MOD Single : B 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 6 2.792 3.126 4.735 1.00 0.00 N ATOM 78 CA CYS A 6 3.517 4.154 3.977 1.00 0.00 C ATOM 79 C CYS A 6 2.819 5.530 4.035 1.00 0.00 C ATOM 80 O CYS A 6 3.279 6.429 4.737 1.00 0.00 O ATOM 81 CB CYS A 6 3.700 3.660 2.530 1.00 0.00 C ATOM 82 SG CYS A 6 4.731 2.180 2.352 1.00 0.00 S ATOM 0 HA CYS A 6 4.495 4.307 4.433 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.718 3.454 2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.140 4.464 1.940 1.00 0.00 H new ATOM 87 N CYS A 7 1.695 5.675 3.323 1.00 0.00 N ATOM 88 CA CYS A 7 0.795 6.830 3.254 1.00 0.00 C ATOM 89 C CYS A 7 1.477 8.217 3.212 1.00 0.00 C ATOM 90 O CYS A 7 1.807 8.708 2.131 1.00 0.00 O ATOM 91 CB CYS A 7 -0.327 6.685 4.295 1.00 0.00 C ATOM 92 SG CYS A 7 -1.844 7.589 3.883 1.00 0.00 S ATOM 0 H CYS A 7 1.363 4.917 2.727 1.00 0.00 H new ATOM 0 HA CYS A 7 0.334 6.809 2.266 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.567 5.628 4.409 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.040 7.035 5.260 1.00 0.00 H new ATOM 97 N THR A 8 1.707 8.850 4.369 1.00 0.00 N ATOM 98 CA THR A 8 2.384 10.156 4.513 1.00 0.00 C ATOM 99 C THR A 8 3.839 10.134 4.010 1.00 0.00 C ATOM 100 O THR A 8 4.365 11.166 3.588 1.00 0.00 O ATOM 101 CB THR A 8 2.365 10.591 5.993 1.00 0.00 C ATOM 102 OG1 THR A 8 1.085 10.365 6.555 1.00 0.00 O ATOM 103 CG2 THR A 8 2.675 12.076 6.190 1.00 0.00 C ATOM 0 H THR A 8 1.419 8.458 5.265 1.00 0.00 H new ATOM 0 HA THR A 8 1.836 10.867 3.895 1.00 0.00 H new ATOM 0 HB THR A 8 3.138 9.997 6.480 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.086 10.643 7.495 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.645 12.316 7.253 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.667 12.296 5.796 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.934 12.676 5.662 1.00 0.00 H new ATOM 111 N SER A 9 4.478 8.959 4.005 1.00 0.00 N ATOM 112 CA SER A 9 5.825 8.708 3.473 1.00 0.00 C ATOM 113 C SER A 9 5.785 7.962 2.132 1.00 0.00 C ATOM 114 O SER A 9 4.854 7.205 1.842 1.00 0.00 O ATOM 115 CB SER A 9 6.665 7.917 4.484 1.00 0.00 C ATOM 116 OG SER A 9 6.797 8.638 5.702 1.00 0.00 O ATOM 0 H SER A 9 4.051 8.116 4.390 1.00 0.00 H new ATOM 0 HA SER A 9 6.287 9.680 3.301 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.197 6.951 4.676 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.651 7.716 4.066 1.00 0.00 H new ATOM 0 HG SER A 9 7.334 8.117 6.334 1.00 0.00 H new ATOM 122 N ILE A 10 6.824 8.151 1.315 1.00 0.00 N ATOM 123 CA ILE A 10 6.992 7.483 0.014 1.00 0.00 C ATOM 124 C ILE A 10 7.576 6.070 0.201 1.00 0.00 C ATOM 125 O ILE A 10 8.437 5.850 1.056 1.00 0.00 O ATOM 126 CB ILE A 10 7.825 8.366 -0.950 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.115 9.726 -1.163 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.053 7.643 -2.290 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.774 10.658 -2.187 1.00 0.00 C ATOM 0 H ILE A 10 7.590 8.785 1.541 1.00 0.00 H new ATOM 0 HA ILE A 10 6.015 7.354 -0.453 1.00 0.00 H new ATOM 0 HB ILE A 10 8.802 8.552 -0.505 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.089 9.536 -1.478 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.064 10.244 -0.205 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.640 8.280 -2.952 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.590 6.711 -2.114 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.091 7.425 -2.754 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.200 11.581 -2.261 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.791 10.888 -1.869 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.801 10.168 -3.160 1.00 0.00 H new ATOM 141 N CYS A 11 7.121 5.123 -0.626 1.00 0.00 N ATOM 142 CA CYS A 11 7.574 3.729 -0.660 1.00 0.00 C ATOM 143 C CYS A 11 7.870 3.241 -2.094 1.00 0.00 C ATOM 144 O CYS A 11 7.428 3.836 -3.079 1.00 0.00 O ATOM 145 CB CYS A 11 6.519 2.850 0.029 1.00 0.00 C ATOM 146 SG CYS A 11 6.545 2.932 1.838 1.00 0.00 S ATOM 0 H CYS A 11 6.397 5.315 -1.318 1.00 0.00 H new ATOM 0 HA CYS A 11 8.519 3.656 -0.122 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.531 3.147 -0.322 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.669 1.815 -0.278 1.00 0.00 H new ATOM 151 N SER A 12 8.613 2.135 -2.183 1.00 0.00 N ATOM 152 CA SER A 12 8.949 1.376 -3.399 1.00 0.00 C ATOM 153 C SER A 12 9.004 -0.123 -3.059 1.00 0.00 C ATOM 154 O SER A 12 8.858 -0.487 -1.889 1.00 0.00 O ATOM 155 CB SER A 12 10.297 1.866 -3.947 1.00 0.00 C ATOM 156 OG SER A 12 10.554 1.315 -5.230 1.00 0.00 O ATOM 0 H SER A 12 9.026 1.714 -1.351 1.00 0.00 H new ATOM 0 HA SER A 12 8.189 1.531 -4.164 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.295 2.954 -4.008 1.00 0.00 H new ATOM 0 HB3 SER A 12 11.096 1.587 -3.260 1.00 0.00 H new ATOM 0 HG SER A 12 11.417 1.642 -5.560 1.00 0.00 H new ATOM 162 N LEU A 13 9.247 -1.004 -4.034 1.00 0.00 N ATOM 163 CA LEU A 13 9.282 -2.469 -3.865 1.00 0.00 C ATOM 164 C LEU A 13 10.161 -2.919 -2.681 1.00 0.00 C ATOM 165 O LEU A 13 9.743 -3.765 -1.894 1.00 0.00 O ATOM 166 CB LEU A 13 9.739 -3.084 -5.203 1.00 0.00 C ATOM 167 CG LEU A 13 9.746 -4.629 -5.259 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.554 -5.099 -6.704 1.00 0.00 C ATOM 169 CD2 LEU A 13 11.059 -5.254 -4.772 1.00 0.00 C ATOM 0 H LEU A 13 9.431 -0.713 -4.994 1.00 0.00 H new ATOM 0 HA LEU A 13 8.284 -2.827 -3.611 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.088 -2.712 -5.994 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.745 -2.726 -5.423 1.00 0.00 H new ATOM 0 HG LEU A 13 8.936 -4.947 -4.602 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.560 -6.189 -6.736 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.601 -4.730 -7.083 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.364 -4.713 -7.323 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.992 -6.340 -4.839 1.00 0.00 H new ATOM 0 HD22 LEU A 13 11.882 -4.902 -5.394 1.00 0.00 H new ATOM 0 HD23 LEU A 13 11.237 -4.965 -3.736 1.00 0.00 H new ATOM 181 N TYR A 14 11.333 -2.300 -2.507 1.00 0.00 N ATOM 182 CA TYR A 14 12.252 -2.547 -1.386 1.00 0.00 C ATOM 183 C TYR A 14 11.608 -2.307 -0.003 1.00 0.00 C ATOM 184 O TYR A 14 11.883 -3.037 0.951 1.00 0.00 O ATOM 185 CB TYR A 14 13.477 -1.638 -1.575 1.00 0.00 C ATOM 186 CG TYR A 14 14.456 -1.663 -0.415 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.448 -2.661 -0.343 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.342 -0.708 0.616 1.00 0.00 C ATOM 189 CE1 TYR A 14 16.321 -2.706 0.762 1.00 0.00 C ATOM 190 CE2 TYR A 14 15.201 -0.759 1.728 1.00 0.00 C ATOM 191 CZ TYR A 14 16.198 -1.759 1.803 1.00 0.00 C ATOM 192 OH TYR A 14 17.040 -1.818 2.873 1.00 0.00 O ATOM 0 H TYR A 14 11.680 -1.595 -3.157 1.00 0.00 H new ATOM 0 HA TYR A 14 12.534 -3.600 -1.398 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.000 -1.936 -2.484 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.136 -0.614 -1.726 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.539 -3.391 -1.134 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.592 0.066 0.551 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.086 -3.466 0.813 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.100 -0.036 2.524 1.00 0.00 H new ATOM 0 HH TYR A 14 16.824 -1.096 3.499 1.00 0.00 H new ATOM 202 N GLN A 15 10.725 -1.308 0.105 1.00 0.00 N ATOM 203 CA GLN A 15 9.978 -1.007 1.334 1.00 0.00 C ATOM 204 C GLN A 15 8.768 -1.941 1.493 1.00 0.00 C ATOM 205 O GLN A 15 8.476 -2.391 2.600 1.00 0.00 O ATOM 206 CB GLN A 15 9.508 0.459 1.342 1.00 0.00 C ATOM 207 CG GLN A 15 10.628 1.501 1.170 1.00 0.00 C ATOM 208 CD GLN A 15 11.630 1.575 2.327 1.00 0.00 C ATOM 209 OE1 GLN A 15 11.502 0.952 3.372 1.00 0.00 O ATOM 210 NE2 GLN A 15 12.677 2.362 2.188 1.00 0.00 N ATOM 0 H GLN A 15 10.506 -0.678 -0.667 1.00 0.00 H new ATOM 0 HA GLN A 15 10.653 -1.168 2.175 1.00 0.00 H new ATOM 0 HB2 GLN A 15 8.779 0.596 0.543 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.991 0.654 2.282 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.172 1.279 0.252 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.173 2.483 1.041 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.806 2.892 1.326 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.359 2.442 2.942 1.00 0.00 H new ATOM 219 N LEU A 16 8.085 -2.271 0.392 1.00 0.00 N ATOM 220 CA LEU A 16 6.918 -3.163 0.400 1.00 0.00 C ATOM 221 C LEU A 16 7.279 -4.610 0.789 1.00 0.00 C ATOM 222 O LEU A 16 6.532 -5.248 1.529 1.00 0.00 O ATOM 223 CB LEU A 16 6.188 -3.097 -0.950 1.00 0.00 C ATOM 224 CG LEU A 16 5.620 -1.721 -1.329 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.637 -1.865 -2.484 1.00 0.00 C ATOM 226 CD2 LEU A 16 4.900 -0.984 -0.196 1.00 0.00 C ATOM 0 H LEU A 16 8.327 -1.925 -0.537 1.00 0.00 H new ATOM 0 HA LEU A 16 6.239 -2.809 1.175 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.878 -3.414 -1.732 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.370 -3.817 -0.936 1.00 0.00 H new ATOM 0 HG LEU A 16 6.493 -1.125 -1.596 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.239 -0.885 -2.747 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.149 -2.292 -3.346 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.819 -2.521 -2.186 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.535 -0.024 -0.561 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.059 -1.584 0.151 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.593 -0.819 0.629 1.00 0.00 H new ATOM 238 N GLU A 17 8.458 -5.095 0.390 1.00 0.00 N ATOM 239 CA GLU A 17 9.036 -6.373 0.843 1.00 0.00 C ATOM 240 C GLU A 17 9.091 -6.497 2.380 1.00 0.00 C ATOM 241 O GLU A 17 8.887 -7.583 2.927 1.00 0.00 O ATOM 242 CB GLU A 17 10.470 -6.484 0.289 1.00 0.00 C ATOM 243 CG GLU A 17 10.558 -6.969 -1.163 1.00 0.00 C ATOM 244 CD GLU A 17 10.425 -8.501 -1.262 1.00 0.00 C ATOM 245 OE1 GLU A 17 11.417 -9.216 -0.974 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 9.339 -9.002 -1.634 1.00 0.00 O ATOM 0 H GLU A 17 9.055 -4.601 -0.273 1.00 0.00 H new ATOM 0 HA GLU A 17 8.394 -7.173 0.474 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.950 -5.508 0.362 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.038 -7.167 0.921 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.772 -6.497 -1.753 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.510 -6.658 -1.593 1.00 0.00 H new ATOM 253 N ASN A 18 9.330 -5.391 3.095 1.00 0.00 N ATOM 254 CA ASN A 18 9.522 -5.381 4.548 1.00 0.00 C ATOM 255 C ASN A 18 8.233 -5.674 5.349 1.00 0.00 C ATOM 256 O ASN A 18 8.317 -6.019 6.530 1.00 0.00 O ATOM 257 CB ASN A 18 10.154 -4.033 4.940 1.00 0.00 C ATOM 258 CG ASN A 18 10.696 -4.028 6.362 1.00 0.00 C ATOM 259 OD1 ASN A 18 11.493 -4.869 6.755 1.00 0.00 O ATOM 260 ND2 ASN A 18 10.304 -3.072 7.175 1.00 0.00 N ATOM 0 H ASN A 18 9.396 -4.465 2.673 1.00 0.00 H new ATOM 0 HA ASN A 18 10.191 -6.200 4.812 1.00 0.00 H new ATOM 0 HB2 ASN A 18 10.963 -3.801 4.247 1.00 0.00 H new ATOM 0 HB3 ASN A 18 9.409 -3.244 4.837 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.664 -3.034 8.129 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.640 -2.368 6.852 1.00 0.00 H new ATOM 267 N TYR A 19 7.046 -5.577 4.733 1.00 0.00 N ATOM 268 CA TYR A 19 5.773 -5.909 5.388 1.00 0.00 C ATOM 269 C TYR A 19 5.503 -7.425 5.455 1.00 0.00 C ATOM 270 O TYR A 19 4.778 -7.871 6.346 1.00 0.00 O ATOM 271 CB TYR A 19 4.624 -5.182 4.681 1.00 0.00 C ATOM 272 CG TYR A 19 4.637 -3.674 4.857 1.00 0.00 C ATOM 273 CD1 TYR A 19 5.344 -2.869 3.948 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.949 -3.076 5.931 1.00 0.00 C ATOM 275 CE1 TYR A 19 5.346 -1.468 4.084 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.939 -1.674 6.071 1.00 0.00 C ATOM 277 CZ TYR A 19 4.634 -0.867 5.144 1.00 0.00 C ATOM 278 OH TYR A 19 4.626 0.484 5.284 1.00 0.00 O ATOM 0 H TYR A 19 6.942 -5.266 3.767 1.00 0.00 H new ATOM 0 HA TYR A 19 5.843 -5.570 6.422 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.664 -5.412 3.616 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.678 -5.572 5.056 1.00 0.00 H new ATOM 0 HD1 TYR A 19 5.891 -3.329 3.138 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.428 -3.693 6.648 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.890 -0.856 3.380 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.400 -1.217 6.887 1.00 0.00 H new ATOM 0 HH TYR A 19 4.643 0.905 4.399 1.00 0.00 H new ATOM 288 N CYS A 20 6.094 -8.216 4.548 1.00 0.00 N ATOM 289 CA CYS A 20 5.868 -9.664 4.442 1.00 0.00 C ATOM 290 C CYS A 20 7.104 -10.533 4.747 1.00 0.00 C ATOM 291 O CYS A 20 6.959 -11.638 5.277 1.00 0.00 O ATOM 292 CB CYS A 20 5.292 -9.972 3.059 1.00 0.00 C ATOM 293 SG CYS A 20 6.228 -9.384 1.618 1.00 0.00 S ATOM 0 H CYS A 20 6.754 -7.861 3.856 1.00 0.00 H new ATOM 0 HA CYS A 20 5.156 -9.935 5.222 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.183 -11.053 2.972 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.290 -9.545 3.008 1.00 0.00 H new ATOM 298 N ASN A 21 8.316 -10.050 4.460 1.00 0.00 N ATOM 299 CA ASN A 21 9.570 -10.755 4.764 1.00 0.00 C ATOM 300 C ASN A 21 9.827 -10.828 6.283 1.00 0.00 C ATOM 301 O ASN A 21 9.957 -9.802 6.966 1.00 0.00 O ATOM 302 CB ASN A 21 10.745 -10.099 4.013 1.00 0.00 C ATOM 303 CG ASN A 21 10.702 -10.262 2.498 1.00 0.00 C ATOM 304 OD1 ASN A 21 9.866 -10.945 1.920 1.00 0.00 O ATOM 305 ND2 ASN A 21 11.640 -9.656 1.807 1.00 0.00 N ATOM 0 H ASN A 21 8.459 -9.148 4.005 1.00 0.00 H new ATOM 0 HA ASN A 21 9.479 -11.784 4.415 1.00 0.00 H new ATOM 0 HB2 ASN A 21 10.762 -9.035 4.250 1.00 0.00 H new ATOM 0 HB3 ASN A 21 11.678 -10.523 4.384 1.00 0.00 H new ATOM 0 HD21 ASN A 21 11.670 -9.755 0.792 1.00 0.00 H new ATOM 0 HD22 ASN A 21 12.338 -9.086 2.285 1.00 0.00 H new ATOM 313 N PHE B 1 6.150 0.683 -9.769 1.00 0.00 N ATOM 314 CA PHE B 1 4.961 1.252 -9.128 1.00 0.00 C ATOM 315 C PHE B 1 4.945 2.794 -9.187 1.00 0.00 C ATOM 316 O PHE B 1 5.893 3.432 -9.653 1.00 0.00 O ATOM 317 CB PHE B 1 4.857 0.737 -7.679 1.00 0.00 C ATOM 318 CG PHE B 1 4.737 -0.768 -7.565 1.00 0.00 C ATOM 319 CD1 PHE B 1 3.521 -1.404 -7.884 1.00 0.00 C ATOM 320 CD2 PHE B 1 5.845 -1.535 -7.159 1.00 0.00 C ATOM 321 CE1 PHE B 1 3.421 -2.805 -7.816 1.00 0.00 C ATOM 322 CE2 PHE B 1 5.741 -2.934 -7.086 1.00 0.00 C ATOM 323 CZ PHE B 1 4.532 -3.569 -7.418 1.00 0.00 C ATOM 0 H1 PHE B 1 6.358 -0.247 -9.352 1.00 0.00 H new ATOM 0 H2 PHE B 1 5.976 0.574 -10.789 1.00 0.00 H new ATOM 0 H3 PHE B 1 6.961 1.318 -9.622 1.00 0.00 H new ATOM 0 HA PHE B 1 4.084 0.921 -9.684 1.00 0.00 H new ATOM 0 HB2 PHE B 1 5.737 1.064 -7.125 1.00 0.00 H new ATOM 0 HB3 PHE B 1 3.991 1.197 -7.203 1.00 0.00 H new ATOM 0 HD1 PHE B 1 2.665 -0.815 -8.181 1.00 0.00 H new ATOM 0 HD2 PHE B 1 6.775 -1.048 -6.904 1.00 0.00 H new ATOM 0 HE1 PHE B 1 2.492 -3.294 -8.069 1.00 0.00 H new ATOM 0 HE2 PHE B 1 6.591 -3.522 -6.774 1.00 0.00 H new ATOM 0 HZ PHE B 1 4.456 -4.645 -7.367 1.00 0.00 H new ATOM 333 N VAL B 2 3.849 3.396 -8.709 1.00 0.00 N ATOM 334 CA VAL B 2 3.600 4.854 -8.721 1.00 0.00 C ATOM 335 C VAL B 2 4.634 5.639 -7.892 1.00 0.00 C ATOM 336 O VAL B 2 4.925 6.794 -8.213 1.00 0.00 O ATOM 337 CB VAL B 2 2.156 5.126 -8.233 1.00 0.00 C ATOM 338 CG1 VAL B 2 1.794 6.616 -8.204 1.00 0.00 C ATOM 339 CG2 VAL B 2 1.123 4.438 -9.140 1.00 0.00 C ATOM 0 H VAL B 2 3.083 2.870 -8.288 1.00 0.00 H new ATOM 0 HA VAL B 2 3.711 5.211 -9.745 1.00 0.00 H new ATOM 0 HB VAL B 2 2.128 4.727 -7.219 1.00 0.00 H new ATOM 0 HG11 VAL B 2 0.769 6.735 -7.853 1.00 0.00 H new ATOM 0 HG12 VAL B 2 2.471 7.142 -7.531 1.00 0.00 H new ATOM 0 HG13 VAL B 2 1.884 7.032 -9.208 1.00 0.00 H new ATOM 0 HG21 VAL B 2 0.119 4.647 -8.772 1.00 0.00 H new ATOM 0 HG22 VAL B 2 1.223 4.816 -10.157 1.00 0.00 H new ATOM 0 HG23 VAL B 2 1.294 3.362 -9.135 1.00 0.00 H new ATOM 349 N ASN B 3 5.208 5.014 -6.853 1.00 0.00 N ATOM 350 CA ASN B 3 6.295 5.529 -5.998 1.00 0.00 C ATOM 351 C ASN B 3 6.075 6.962 -5.467 1.00 0.00 C ATOM 352 O ASN B 3 7.014 7.751 -5.338 1.00 0.00 O ATOM 353 CB ASN B 3 7.663 5.270 -6.667 1.00 0.00 C ATOM 354 CG ASN B 3 8.090 3.808 -6.629 1.00 0.00 C ATOM 355 OD1 ASN B 3 7.334 2.899 -6.320 1.00 0.00 O ATOM 356 ND2 ASN B 3 9.340 3.531 -6.919 1.00 0.00 N ATOM 0 H ASN B 3 4.911 4.081 -6.568 1.00 0.00 H new ATOM 0 HA ASN B 3 6.286 4.958 -5.070 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.620 5.601 -7.705 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.422 5.875 -6.171 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.670 2.566 -6.885 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.981 4.280 -7.178 1.00 0.00 H new ATOM 363 N GLN B 4 4.820 7.295 -5.149 1.00 0.00 N ATOM 364 CA GLN B 4 4.379 8.572 -4.579 1.00 0.00 C ATOM 365 C GLN B 4 3.283 8.298 -3.535 1.00 0.00 C ATOM 366 O GLN B 4 2.155 7.955 -3.894 1.00 0.00 O ATOM 367 CB GLN B 4 3.845 9.487 -5.701 1.00 0.00 C ATOM 368 CG GLN B 4 4.923 10.007 -6.666 1.00 0.00 C ATOM 369 CD GLN B 4 4.319 10.463 -7.991 1.00 0.00 C ATOM 370 OE1 GLN B 4 3.999 11.626 -8.202 1.00 0.00 O ATOM 371 NE2 GLN B 4 4.132 9.556 -8.929 1.00 0.00 N ATOM 0 H GLN B 4 4.044 6.648 -5.290 1.00 0.00 H new ATOM 0 HA GLN B 4 5.216 9.076 -4.096 1.00 0.00 H new ATOM 0 HB2 GLN B 4 3.096 8.940 -6.274 1.00 0.00 H new ATOM 0 HB3 GLN B 4 3.339 10.339 -5.248 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.456 10.838 -6.203 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.656 9.222 -6.851 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.396 8.585 -8.760 1.00 0.00 H new ATOM 0 HE22 GLN B 4 3.723 9.825 -9.824 1.00 0.00 H new ATOM 380 N HIS B 5 3.622 8.440 -2.247 1.00 0.00 N ATOM 381 CA HIS B 5 2.679 8.487 -1.112 1.00 0.00 C ATOM 382 C HIS B 5 1.639 7.347 -1.091 1.00 0.00 C ATOM 383 O HIS B 5 0.432 7.588 -1.009 1.00 0.00 O ATOM 384 CB HIS B 5 2.062 9.897 -1.051 1.00 0.00 C ATOM 385 CG HIS B 5 3.105 10.986 -0.979 1.00 0.00 C ATOM 386 ND1 HIS B 5 3.616 11.701 -2.067 1.00 0.00 N ATOM 387 CD2 HIS B 5 3.765 11.374 0.149 1.00 0.00 C ATOM 388 CE1 HIS B 5 4.562 12.512 -1.564 1.00 0.00 C ATOM 389 NE2 HIS B 5 4.671 12.337 -0.235 1.00 0.00 N ATOM 0 H HIS B 5 4.594 8.529 -1.952 1.00 0.00 H new ATOM 0 HA HIS B 5 3.238 8.301 -0.195 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.438 10.055 -1.931 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.409 9.966 -0.181 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.608 10.999 1.149 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.151 13.206 -2.145 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.314 12.833 0.382 1.00 0.00 H new ATOM 397 N LEU B 6 2.107 6.095 -1.212 1.00 0.00 N ATOM 398 CA LEU B 6 1.262 4.899 -1.358 1.00 0.00 C ATOM 399 C LEU B 6 0.309 4.738 -0.160 1.00 0.00 C ATOM 400 O LEU B 6 0.741 4.426 0.950 1.00 0.00 O ATOM 401 CB LEU B 6 2.134 3.631 -1.519 1.00 0.00 C ATOM 402 CG LEU B 6 2.646 3.338 -2.941 1.00 0.00 C ATOM 403 CD1 LEU B 6 3.619 4.394 -3.468 1.00 0.00 C ATOM 404 CD2 LEU B 6 3.370 1.991 -2.952 1.00 0.00 C ATOM 0 H LEU B 6 3.104 5.881 -1.211 1.00 0.00 H new ATOM 0 HA LEU B 6 0.659 5.028 -2.257 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.995 3.720 -0.856 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.556 2.772 -1.178 1.00 0.00 H new ATOM 0 HG LEU B 6 1.768 3.338 -3.587 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.939 4.124 -4.474 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.124 5.365 -3.493 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.488 4.447 -2.813 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.733 1.781 -3.958 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.213 2.025 -2.262 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.681 1.205 -2.644 1.00 0.00 H new ATOM 416 N CYS B 7 -0.991 4.921 -0.393 1.00 0.00 N ATOM 417 CA CYS B 7 -2.047 4.820 0.618 1.00 0.00 C ATOM 418 C CYS B 7 -3.319 4.193 0.024 1.00 0.00 C ATOM 419 O CYS B 7 -3.580 4.333 -1.174 1.00 0.00 O ATOM 420 CB CYS B 7 -2.326 6.219 1.186 1.00 0.00 C ATOM 421 SG CYS B 7 -2.972 6.211 2.881 1.00 0.00 S ATOM 0 H CYS B 7 -1.351 5.151 -1.319 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.717 4.166 1.425 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.404 6.800 1.162 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.040 6.727 0.538 1.00 0.00 H new ATOM 426 N GLY B 8 -4.116 3.503 0.848 1.00 0.00 N ATOM 427 CA GLY B 8 -5.360 2.851 0.414 1.00 0.00 C ATOM 428 C GLY B 8 -5.134 1.888 -0.757 1.00 0.00 C ATOM 429 O GLY B 8 -4.240 1.040 -0.702 1.00 0.00 O ATOM 0 H GLY B 8 -3.916 3.380 1.841 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.793 2.305 1.252 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -6.083 3.612 0.121 1.00 0.00 H new ATOM 433 N SER B 9 -5.908 2.054 -1.836 1.00 0.00 N ATOM 434 CA SER B 9 -5.811 1.265 -3.075 1.00 0.00 C ATOM 435 C SER B 9 -4.376 1.158 -3.611 1.00 0.00 C ATOM 436 O SER B 9 -3.929 0.069 -3.970 1.00 0.00 O ATOM 437 CB SER B 9 -6.679 1.892 -4.172 1.00 0.00 C ATOM 438 OG SER B 9 -8.025 2.045 -3.743 1.00 0.00 O ATOM 0 H SER B 9 -6.642 2.762 -1.875 1.00 0.00 H new ATOM 0 HA SER B 9 -6.157 0.263 -2.820 1.00 0.00 H new ATOM 0 HB2 SER B 9 -6.271 2.864 -4.450 1.00 0.00 H new ATOM 0 HB3 SER B 9 -6.649 1.267 -5.064 1.00 0.00 H new ATOM 0 HG SER B 9 -8.554 2.449 -4.463 1.00 0.00 H new ATOM 444 N HIS B 10 -3.625 2.266 -3.617 1.00 0.00 N ATOM 445 CA HIS B 10 -2.260 2.334 -4.162 1.00 0.00 C ATOM 446 C HIS B 10 -1.220 1.593 -3.313 1.00 0.00 C ATOM 447 O HIS B 10 -0.171 1.219 -3.836 1.00 0.00 O ATOM 448 CB HIS B 10 -1.859 3.804 -4.344 1.00 0.00 C ATOM 449 CG HIS B 10 -2.753 4.548 -5.306 1.00 0.00 C ATOM 450 ND1 HIS B 10 -3.874 5.308 -4.956 1.00 0.00 N ATOM 451 CD2 HIS B 10 -2.623 4.552 -6.665 1.00 0.00 C ATOM 452 CE1 HIS B 10 -4.388 5.759 -6.114 1.00 0.00 C ATOM 453 NE2 HIS B 10 -3.657 5.320 -7.153 1.00 0.00 N ATOM 0 H HIS B 10 -3.952 3.155 -3.238 1.00 0.00 H new ATOM 0 HA HIS B 10 -2.274 1.822 -5.124 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -1.883 4.303 -3.375 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -0.831 3.852 -4.702 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -1.860 4.052 -7.243 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -5.264 6.385 -6.197 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -3.837 5.522 -8.136 1.00 0.00 H new ATOM 461 N LEU B 11 -1.504 1.351 -2.028 1.00 0.00 N ATOM 462 CA LEU B 11 -0.659 0.526 -1.161 1.00 0.00 C ATOM 463 C LEU B 11 -1.022 -0.961 -1.270 1.00 0.00 C ATOM 464 O LEU B 11 -0.132 -1.789 -1.462 1.00 0.00 O ATOM 465 CB LEU B 11 -0.743 1.052 0.282 1.00 0.00 C ATOM 466 CG LEU B 11 0.175 0.320 1.280 1.00 0.00 C ATOM 467 CD1 LEU B 11 1.653 0.359 0.887 1.00 0.00 C ATOM 468 CD2 LEU B 11 0.045 0.975 2.653 1.00 0.00 C ATOM 0 H LEU B 11 -2.330 1.724 -1.560 1.00 0.00 H new ATOM 0 HA LEU B 11 0.377 0.602 -1.490 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.490 2.112 0.285 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.774 0.969 0.627 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.145 -0.722 1.286 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.242 -0.175 1.633 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.783 -0.115 -0.086 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.988 1.395 0.834 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.692 0.461 3.364 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.339 2.022 2.586 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.989 0.909 2.991 1.00 0.00 H new ATOM 480 N VAL B 12 -2.311 -1.312 -1.190 1.00 0.00 N ATOM 481 CA VAL B 12 -2.743 -2.716 -1.192 1.00 0.00 C ATOM 482 C VAL B 12 -2.531 -3.387 -2.552 1.00 0.00 C ATOM 483 O VAL B 12 -2.004 -4.494 -2.594 1.00 0.00 O ATOM 484 CB VAL B 12 -4.179 -2.888 -0.667 1.00 0.00 C ATOM 485 CG1 VAL B 12 -4.325 -2.307 0.746 1.00 0.00 C ATOM 486 CG2 VAL B 12 -5.265 -2.278 -1.559 1.00 0.00 C ATOM 0 H VAL B 12 -3.076 -0.641 -1.123 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.097 -3.240 -0.488 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.336 -3.967 -0.664 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.350 -2.443 1.091 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.643 -2.821 1.423 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.086 -1.244 0.729 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.243 -2.448 -1.109 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.093 -1.206 -1.660 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.232 -2.745 -2.543 1.00 0.00 H new ATOM 496 N GLU B 13 -2.809 -2.704 -3.671 1.00 0.00 N ATOM 497 CA GLU B 13 -2.544 -3.238 -5.019 1.00 0.00 C ATOM 498 C GLU B 13 -1.045 -3.466 -5.268 1.00 0.00 C ATOM 499 O GLU B 13 -0.671 -4.418 -5.953 1.00 0.00 O ATOM 500 CB GLU B 13 -3.087 -2.288 -6.099 1.00 0.00 C ATOM 501 CG GLU B 13 -4.618 -2.241 -6.184 1.00 0.00 C ATOM 502 CD GLU B 13 -5.201 -3.495 -6.862 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.225 -3.556 -8.116 1.00 0.00 O ATOM 504 OE2 GLU B 13 -5.659 -4.420 -6.150 1.00 0.00 O1- ATOM 0 H GLU B 13 -3.221 -1.771 -3.671 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.055 -4.199 -5.077 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.714 -1.283 -5.903 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -2.690 -2.592 -7.067 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.033 -2.146 -5.181 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -4.922 -1.354 -6.740 1.00 0.00 H new ATOM 511 N ALA B 14 -0.174 -2.633 -4.689 1.00 0.00 N ATOM 512 CA ALA B 14 1.271 -2.816 -4.784 1.00 0.00 C ATOM 513 C ALA B 14 1.760 -3.971 -3.887 1.00 0.00 C ATOM 514 O ALA B 14 2.526 -4.820 -4.346 1.00 0.00 O ATOM 515 CB ALA B 14 1.951 -1.476 -4.491 1.00 0.00 C ATOM 0 H ALA B 14 -0.453 -1.817 -4.144 1.00 0.00 H new ATOM 0 HA ALA B 14 1.547 -3.119 -5.794 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.032 -1.595 -4.558 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.622 -0.734 -5.219 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.684 -1.144 -3.488 1.00 0.00 H new ATOM 521 N LEU B 15 1.257 -4.091 -2.651 1.00 0.00 N ATOM 522 CA LEU B 15 1.560 -5.226 -1.767 1.00 0.00 C ATOM 523 C LEU B 15 1.053 -6.563 -2.335 1.00 0.00 C ATOM 524 O LEU B 15 1.736 -7.574 -2.181 1.00 0.00 O ATOM 525 CB LEU B 15 0.996 -4.967 -0.355 1.00 0.00 C ATOM 526 CG LEU B 15 1.836 -3.990 0.492 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.045 -3.557 1.726 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.139 -4.630 0.979 1.00 0.00 C ATOM 0 H LEU B 15 0.628 -3.404 -2.235 1.00 0.00 H new ATOM 0 HA LEU B 15 2.645 -5.311 -1.701 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.016 -4.573 -0.447 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.921 -5.917 0.174 1.00 0.00 H new ATOM 0 HG LEU B 15 2.070 -3.138 -0.147 1.00 0.00 H new ATOM 0 HD11 LEU B 15 1.645 -2.867 2.319 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.126 -3.062 1.414 1.00 0.00 H new ATOM 0 HD13 LEU B 15 0.799 -4.433 2.327 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.700 -3.907 1.572 1.00 0.00 H new ATOM 0 HD22 LEU B 15 2.909 -5.502 1.592 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.736 -4.937 0.121 1.00 0.00 H new ATOM 540 N TYR B 16 -0.066 -6.585 -3.065 1.00 0.00 N ATOM 541 CA TYR B 16 -0.565 -7.780 -3.761 1.00 0.00 C ATOM 542 C TYR B 16 0.351 -8.260 -4.901 1.00 0.00 C ATOM 543 O TYR B 16 0.285 -9.428 -5.283 1.00 0.00 O ATOM 544 CB TYR B 16 -1.981 -7.512 -4.298 1.00 0.00 C ATOM 545 CG TYR B 16 -3.065 -7.280 -3.256 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.890 -7.693 -1.920 1.00 0.00 C ATOM 547 CD2 TYR B 16 -4.263 -6.634 -3.626 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.882 -7.447 -0.965 1.00 0.00 C ATOM 549 CE2 TYR B 16 -5.268 -6.392 -2.667 1.00 0.00 C ATOM 550 CZ TYR B 16 -5.080 -6.800 -1.328 1.00 0.00 C ATOM 551 OH TYR B 16 -6.051 -6.585 -0.400 1.00 0.00 O ATOM 0 H TYR B 16 -0.659 -5.765 -3.192 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.581 -8.585 -3.026 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.940 -6.639 -4.949 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.278 -8.358 -4.918 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -1.983 -8.203 -1.631 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -4.411 -6.323 -4.650 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.729 -7.755 0.059 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -6.182 -5.894 -2.956 1.00 0.00 H new ATOM 0 HH TYR B 16 -6.809 -6.126 -0.820 1.00 0.00 H new ATOM 561 N LEU B 17 1.214 -7.384 -5.430 1.00 0.00 N ATOM 562 CA LEU B 17 2.166 -7.671 -6.510 1.00 0.00 C ATOM 563 C LEU B 17 3.613 -7.865 -6.005 1.00 0.00 C ATOM 564 O LEU B 17 4.399 -8.545 -6.667 1.00 0.00 O ATOM 565 CB LEU B 17 2.052 -6.536 -7.549 1.00 0.00 C ATOM 566 CG LEU B 17 0.975 -6.708 -8.643 1.00 0.00 C ATOM 567 CD1 LEU B 17 1.442 -7.699 -9.711 1.00 0.00 C ATOM 568 CD2 LEU B 17 -0.401 -7.173 -8.160 1.00 0.00 C ATOM 0 H LEU B 17 1.270 -6.419 -5.105 1.00 0.00 H new ATOM 0 HA LEU B 17 1.912 -8.625 -6.971 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.852 -5.606 -7.017 1.00 0.00 H new ATOM 0 HB3 LEU B 17 3.020 -6.423 -8.038 1.00 0.00 H new ATOM 0 HG LEU B 17 0.851 -5.698 -9.034 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.669 -7.805 -10.472 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.358 -7.331 -10.174 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.633 -8.668 -9.250 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.076 -7.259 -9.012 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -0.307 -8.143 -7.672 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.802 -6.448 -7.451 1.00 0.00 H new ATOM 580 N VAL B 18 3.969 -7.314 -4.837 1.00 0.00 N ATOM 581 CA VAL B 18 5.284 -7.493 -4.183 1.00 0.00 C ATOM 582 C VAL B 18 5.290 -8.700 -3.239 1.00 0.00 C ATOM 583 O VAL B 18 6.143 -9.578 -3.354 1.00 0.00 O ATOM 584 CB VAL B 18 5.713 -6.200 -3.454 1.00 0.00 C ATOM 585 CG1 VAL B 18 7.014 -6.365 -2.663 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.942 -5.082 -4.473 1.00 0.00 C ATOM 0 H VAL B 18 3.339 -6.716 -4.303 1.00 0.00 H new ATOM 0 HA VAL B 18 6.017 -7.698 -4.963 1.00 0.00 H new ATOM 0 HB VAL B 18 4.907 -5.961 -2.760 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.264 -5.424 -2.173 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.886 -7.143 -1.910 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.819 -6.646 -3.342 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.244 -4.173 -3.954 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.726 -5.380 -5.170 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.019 -4.896 -5.023 1.00 0.00 H new ATOM 596 N CYS B 19 4.299 -8.784 -2.350 1.00 0.00 N ATOM 597 CA CYS B 19 4.102 -9.860 -1.372 1.00 0.00 C ATOM 598 C CYS B 19 3.081 -10.914 -1.866 1.00 0.00 C ATOM 599 O CYS B 19 2.344 -11.515 -1.080 1.00 0.00 O ATOM 600 CB CYS B 19 3.708 -9.227 -0.032 1.00 0.00 C ATOM 601 SG CYS B 19 4.920 -8.109 0.719 1.00 0.00 S ATOM 0 H CYS B 19 3.575 -8.069 -2.288 1.00 0.00 H new ATOM 0 HA CYS B 19 5.032 -10.413 -1.239 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.778 -8.677 -0.175 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.498 -10.029 0.676 1.00 0.00 H new ATOM 606 N GLY B 20 2.998 -11.110 -3.185 1.00 0.00 N ATOM 607 CA GLY B 20 2.030 -11.991 -3.835 1.00 0.00 C ATOM 608 C GLY B 20 2.155 -11.985 -5.363 1.00 0.00 C ATOM 609 O GLY B 20 3.222 -11.705 -5.912 1.00 0.00 O ATOM 0 H GLY B 20 3.621 -10.646 -3.846 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.167 -13.008 -3.468 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.022 -11.684 -3.556 1.00 0.00 H new