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 15 GLN : amide:sc= 0.0913 X(o=0.28,f=0.26) USER MOD Set 1.2: A 19 TYR OH : rot 179:sc= 0.191 USER MOD Single : A 8 THR OG1 : rot -32:sc= 0.471 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.727 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= -0.158 K(o=-0.16,f=-1.5) USER MOD Single : B 1 PHE N :NH3+ -167:sc= -0.385 (180deg=-0.571) USER MOD Single : B 3 ASN : amide:sc= 0.602 K(o=0.6,f=0) USER MOD Single : B 4 GLN : amide:sc= 0.693 K(o=0.69,f=-0.24) USER MOD Single : B 5 HIS : no HD1:sc= 0.441 K(o=0.44,f=-1.6!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0.0121 X(o=0.012,f=-0.4) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 6 2.978 5.278 3.063 1.00 0.00 N ATOM 78 CA CYS A 6 3.838 5.718 1.952 1.00 0.00 C ATOM 79 C CYS A 6 3.432 7.085 1.350 1.00 0.00 C ATOM 80 O CYS A 6 3.537 7.305 0.141 1.00 0.00 O ATOM 81 CB CYS A 6 3.957 4.588 0.920 1.00 0.00 C ATOM 82 SG CYS A 6 4.909 3.166 1.509 1.00 0.00 S ATOM 0 HA CYS A 6 4.834 5.915 2.349 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.957 4.255 0.641 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.426 4.980 0.017 1.00 0.00 H new ATOM 87 N CYS A 7 2.930 7.992 2.193 1.00 0.00 N ATOM 88 CA CYS A 7 2.360 9.280 1.807 1.00 0.00 C ATOM 89 C CYS A 7 3.119 10.427 2.497 1.00 0.00 C ATOM 90 O CYS A 7 3.488 10.303 3.666 1.00 0.00 O ATOM 91 CB CYS A 7 0.861 9.260 2.130 1.00 0.00 C ATOM 92 SG CYS A 7 -0.140 10.365 1.108 1.00 0.00 S ATOM 0 H CYS A 7 2.910 7.840 3.201 1.00 0.00 H new ATOM 0 HA CYS A 7 2.469 9.453 0.736 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.490 8.242 2.013 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.724 9.530 3.177 1.00 0.00 H new ATOM 97 N THR A 8 3.398 11.504 1.748 1.00 0.00 N ATOM 98 CA THR A 8 4.410 12.571 1.992 1.00 0.00 C ATOM 99 C THR A 8 5.863 12.092 2.187 1.00 0.00 C ATOM 100 O THR A 8 6.784 12.730 1.671 1.00 0.00 O ATOM 101 CB THR A 8 4.009 13.608 3.063 1.00 0.00 C ATOM 102 OG1 THR A 8 4.130 13.108 4.376 1.00 0.00 O ATOM 103 CG2 THR A 8 2.579 14.123 2.878 1.00 0.00 C ATOM 0 H THR A 8 2.886 11.676 0.883 1.00 0.00 H new ATOM 0 HA THR A 8 4.405 13.089 1.033 1.00 0.00 H new ATOM 0 HB THR A 8 4.711 14.431 2.924 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.948 12.145 4.377 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.350 14.849 3.658 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.487 14.598 1.901 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.881 13.289 2.943 1.00 0.00 H new ATOM 111 N SER A 9 6.083 10.931 2.811 1.00 0.00 N ATOM 112 CA SER A 9 7.320 10.135 2.740 1.00 0.00 C ATOM 113 C SER A 9 7.270 9.112 1.594 1.00 0.00 C ATOM 114 O SER A 9 6.196 8.666 1.190 1.00 0.00 O ATOM 115 CB SER A 9 7.590 9.421 4.070 1.00 0.00 C ATOM 116 OG SER A 9 7.809 10.361 5.111 1.00 0.00 O ATOM 0 H SER A 9 5.376 10.499 3.406 1.00 0.00 H new ATOM 0 HA SER A 9 8.137 10.828 2.541 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.744 8.782 4.323 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.461 8.773 3.970 1.00 0.00 H new ATOM 0 HG SER A 9 7.978 9.885 5.951 1.00 0.00 H new ATOM 122 N ILE A 10 8.439 8.745 1.067 1.00 0.00 N ATOM 123 CA ILE A 10 8.612 7.973 -0.179 1.00 0.00 C ATOM 124 C ILE A 10 8.902 6.485 0.094 1.00 0.00 C ATOM 125 O ILE A 10 9.567 6.148 1.076 1.00 0.00 O ATOM 126 CB ILE A 10 9.690 8.682 -1.042 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.058 9.974 -1.614 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.255 7.797 -2.162 1.00 0.00 C ATOM 129 CD1 ILE A 10 9.986 10.845 -2.463 1.00 0.00 C ATOM 0 H ILE A 10 9.328 8.983 1.507 1.00 0.00 H new ATOM 0 HA ILE A 10 7.681 7.956 -0.745 1.00 0.00 H new ATOM 0 HB ILE A 10 10.547 8.913 -0.409 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.195 9.697 -2.219 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.686 10.574 -0.783 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.003 8.356 -2.725 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.716 6.910 -1.727 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.448 7.496 -2.830 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.442 11.723 -2.812 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.838 11.162 -1.862 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.339 10.272 -3.320 1.00 0.00 H new ATOM 141 N CYS A 11 8.425 5.602 -0.794 1.00 0.00 N ATOM 142 CA CYS A 11 8.625 4.147 -0.730 1.00 0.00 C ATOM 143 C CYS A 11 9.068 3.533 -2.075 1.00 0.00 C ATOM 144 O CYS A 11 8.953 4.143 -3.143 1.00 0.00 O ATOM 145 CB CYS A 11 7.332 3.472 -0.243 1.00 0.00 C ATOM 146 SG CYS A 11 6.821 3.861 1.450 1.00 0.00 S ATOM 0 H CYS A 11 7.872 5.889 -1.602 1.00 0.00 H new ATOM 0 HA CYS A 11 9.437 3.967 -0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.523 3.751 -0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.457 2.392 -0.324 1.00 0.00 H new ATOM 151 N SER A 12 9.530 2.281 -1.995 1.00 0.00 N ATOM 152 CA SER A 12 9.860 1.392 -3.119 1.00 0.00 C ATOM 153 C SER A 12 9.429 -0.048 -2.809 1.00 0.00 C ATOM 154 O SER A 12 9.087 -0.363 -1.669 1.00 0.00 O ATOM 155 CB SER A 12 11.371 1.425 -3.396 1.00 0.00 C ATOM 156 OG SER A 12 11.778 2.701 -3.851 1.00 0.00 O ATOM 0 H SER A 12 9.694 1.833 -1.093 1.00 0.00 H new ATOM 0 HA SER A 12 9.324 1.742 -4.001 1.00 0.00 H new ATOM 0 HB2 SER A 12 11.916 1.169 -2.487 1.00 0.00 H new ATOM 0 HB3 SER A 12 11.623 0.672 -4.142 1.00 0.00 H new ATOM 0 HG SER A 12 12.744 2.696 -4.018 1.00 0.00 H new ATOM 162 N LEU A 13 9.507 -0.964 -3.777 1.00 0.00 N ATOM 163 CA LEU A 13 9.184 -2.384 -3.572 1.00 0.00 C ATOM 164 C LEU A 13 9.987 -3.080 -2.457 1.00 0.00 C ATOM 165 O LEU A 13 9.453 -3.952 -1.775 1.00 0.00 O ATOM 166 CB LEU A 13 9.276 -3.146 -4.901 1.00 0.00 C ATOM 167 CG LEU A 13 10.666 -3.413 -5.516 1.00 0.00 C ATOM 168 CD1 LEU A 13 10.494 -4.303 -6.748 1.00 0.00 C ATOM 169 CD2 LEU A 13 11.406 -2.150 -5.964 1.00 0.00 C ATOM 0 H LEU A 13 9.797 -0.744 -4.730 1.00 0.00 H new ATOM 0 HA LEU A 13 8.156 -2.406 -3.211 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.787 -4.110 -4.762 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.691 -2.595 -5.637 1.00 0.00 H new ATOM 0 HG LEU A 13 11.261 -3.880 -4.731 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.469 -4.500 -7.193 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.032 -5.246 -6.454 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.858 -3.798 -7.475 1.00 0.00 H new ATOM 0 HD21 LEU A 13 12.373 -2.425 -6.384 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.816 -1.631 -6.720 1.00 0.00 H new ATOM 0 HD23 LEU A 13 11.556 -1.493 -5.107 1.00 0.00 H new ATOM 181 N TYR A 14 11.222 -2.638 -2.199 1.00 0.00 N ATOM 182 CA TYR A 14 12.029 -3.074 -1.052 1.00 0.00 C ATOM 183 C TYR A 14 11.402 -2.698 0.307 1.00 0.00 C ATOM 184 O TYR A 14 11.578 -3.412 1.296 1.00 0.00 O ATOM 185 CB TYR A 14 13.436 -2.485 -1.210 1.00 0.00 C ATOM 186 CG TYR A 14 14.309 -2.586 0.028 1.00 0.00 C ATOM 187 CD1 TYR A 14 14.292 -1.544 0.978 1.00 0.00 C ATOM 188 CD2 TYR A 14 15.091 -3.734 0.259 1.00 0.00 C ATOM 189 CE1 TYR A 14 15.035 -1.656 2.167 1.00 0.00 C ATOM 190 CE2 TYR A 14 15.850 -3.842 1.440 1.00 0.00 C ATOM 191 CZ TYR A 14 15.821 -2.807 2.401 1.00 0.00 C ATOM 192 OH TYR A 14 16.547 -2.928 3.547 1.00 0.00 O ATOM 0 H TYR A 14 11.698 -1.956 -2.790 1.00 0.00 H new ATOM 0 HA TYR A 14 12.074 -4.163 -1.048 1.00 0.00 H new ATOM 0 HB2 TYR A 14 13.937 -2.993 -2.034 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.346 -1.435 -1.490 1.00 0.00 H new ATOM 0 HD1 TYR A 14 13.706 -0.656 0.792 1.00 0.00 H new ATOM 0 HD2 TYR A 14 15.109 -4.531 -0.469 1.00 0.00 H new ATOM 0 HE1 TYR A 14 15.005 -0.864 2.900 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.456 -4.719 1.612 1.00 0.00 H new ATOM 0 HH TYR A 14 17.026 -3.783 3.542 1.00 0.00 H new ATOM 202 N GLN A 15 10.621 -1.611 0.356 1.00 0.00 N ATOM 203 CA GLN A 15 9.829 -1.264 1.544 1.00 0.00 C ATOM 204 C GLN A 15 8.605 -2.175 1.637 1.00 0.00 C ATOM 205 O GLN A 15 8.344 -2.763 2.686 1.00 0.00 O ATOM 206 CB GLN A 15 9.380 0.206 1.528 1.00 0.00 C ATOM 207 CG GLN A 15 10.529 1.212 1.655 1.00 0.00 C ATOM 208 CD GLN A 15 11.254 1.118 2.999 1.00 0.00 C ATOM 209 OE1 GLN A 15 12.435 0.809 3.075 1.00 0.00 O ATOM 210 NE2 GLN A 15 10.589 1.375 4.107 1.00 0.00 N ATOM 0 H GLN A 15 10.520 -0.954 -0.417 1.00 0.00 H new ATOM 0 HA GLN A 15 10.466 -1.407 2.417 1.00 0.00 H new ATOM 0 HB2 GLN A 15 8.842 0.400 0.600 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.677 0.369 2.345 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.244 1.044 0.849 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.138 2.221 1.528 1.00 0.00 H new ATOM 0 HE21 GLN A 15 9.604 1.634 4.062 1.00 0.00 H new ATOM 0 HE22 GLN A 15 11.060 1.315 5.010 1.00 0.00 H new ATOM 219 N LEU A 16 7.892 -2.339 0.516 1.00 0.00 N ATOM 220 CA LEU A 16 6.657 -3.127 0.472 1.00 0.00 C ATOM 221 C LEU A 16 6.905 -4.591 0.885 1.00 0.00 C ATOM 222 O LEU A 16 6.178 -5.138 1.713 1.00 0.00 O ATOM 223 CB LEU A 16 5.995 -3.053 -0.921 1.00 0.00 C ATOM 224 CG LEU A 16 5.724 -1.655 -1.510 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.665 -1.738 -2.608 1.00 0.00 C ATOM 226 CD2 LEU A 16 5.233 -0.626 -0.486 1.00 0.00 C ATOM 0 H LEU A 16 8.154 -1.931 -0.381 1.00 0.00 H new ATOM 0 HA LEU A 16 5.969 -2.691 1.196 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.628 -3.596 -1.623 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.045 -3.586 -0.870 1.00 0.00 H new ATOM 0 HG LEU A 16 6.689 -1.321 -1.892 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.484 -0.743 -3.015 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.016 -2.397 -3.403 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.739 -2.134 -2.191 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.066 0.330 -0.982 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.300 -0.972 -0.042 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.983 -0.503 0.295 1.00 0.00 H new ATOM 238 N GLU A 17 7.980 -5.214 0.390 1.00 0.00 N ATOM 239 CA GLU A 17 8.310 -6.608 0.716 1.00 0.00 C ATOM 240 C GLU A 17 8.675 -6.826 2.198 1.00 0.00 C ATOM 241 O GLU A 17 8.495 -7.929 2.722 1.00 0.00 O ATOM 242 CB GLU A 17 9.388 -7.148 -0.247 1.00 0.00 C ATOM 243 CG GLU A 17 10.820 -6.717 0.076 1.00 0.00 C ATOM 244 CD GLU A 17 11.828 -7.393 -0.873 1.00 0.00 C ATOM 245 OE1 GLU A 17 12.172 -8.579 -0.642 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 12.290 -6.751 -1.848 1.00 0.00 O ATOM 0 H GLU A 17 8.643 -4.770 -0.245 1.00 0.00 H new ATOM 0 HA GLU A 17 7.402 -7.193 0.569 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.343 -8.237 -0.244 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.146 -6.822 -1.259 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.905 -5.634 -0.009 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.057 -6.975 1.108 1.00 0.00 H new ATOM 253 N ASN A 18 9.132 -5.774 2.888 1.00 0.00 N ATOM 254 CA ASN A 18 9.409 -5.768 4.325 1.00 0.00 C ATOM 255 C ASN A 18 8.136 -5.545 5.170 1.00 0.00 C ATOM 256 O ASN A 18 8.046 -6.056 6.288 1.00 0.00 O ATOM 257 CB ASN A 18 10.494 -4.709 4.586 1.00 0.00 C ATOM 258 CG ASN A 18 10.869 -4.606 6.056 1.00 0.00 C ATOM 259 OD1 ASN A 18 11.593 -5.430 6.598 1.00 0.00 O ATOM 260 ND2 ASN A 18 10.387 -3.598 6.751 1.00 0.00 N ATOM 0 H ASN A 18 9.325 -4.876 2.445 1.00 0.00 H new ATOM 0 HA ASN A 18 9.773 -6.747 4.638 1.00 0.00 H new ATOM 0 HB2 ASN A 18 11.383 -4.954 4.004 1.00 0.00 H new ATOM 0 HB3 ASN A 18 10.141 -3.739 4.236 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.617 -3.504 7.740 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.783 -2.910 6.300 1.00 0.00 H new ATOM 267 N TYR A 19 7.121 -4.850 4.639 1.00 0.00 N ATOM 268 CA TYR A 19 5.822 -4.683 5.309 1.00 0.00 C ATOM 269 C TYR A 19 4.993 -5.978 5.293 1.00 0.00 C ATOM 270 O TYR A 19 4.239 -6.244 6.232 1.00 0.00 O ATOM 271 CB TYR A 19 5.029 -3.544 4.654 1.00 0.00 C ATOM 272 CG TYR A 19 5.707 -2.184 4.577 1.00 0.00 C ATOM 273 CD1 TYR A 19 6.606 -1.743 5.573 1.00 0.00 C ATOM 274 CD2 TYR A 19 5.390 -1.330 3.504 1.00 0.00 C ATOM 275 CE1 TYR A 19 7.194 -0.465 5.480 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.981 -0.061 3.401 1.00 0.00 C ATOM 277 CZ TYR A 19 6.884 0.381 4.395 1.00 0.00 C ATOM 278 OH TYR A 19 7.458 1.614 4.315 1.00 0.00 O ATOM 0 H TYR A 19 7.176 -4.387 3.732 1.00 0.00 H new ATOM 0 HA TYR A 19 6.024 -4.434 6.351 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.770 -3.851 3.641 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.093 -3.425 5.200 1.00 0.00 H new ATOM 0 HD1 TYR A 19 6.844 -2.386 6.408 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.685 -1.654 2.753 1.00 0.00 H new ATOM 0 HE1 TYR A 19 7.884 -0.133 6.242 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.746 0.578 2.562 1.00 0.00 H new ATOM 0 HH TYR A 19 7.153 2.064 3.500 1.00 0.00 H new ATOM 288 N CYS A 20 5.165 -6.812 4.262 1.00 0.00 N ATOM 289 CA CYS A 20 4.551 -8.139 4.180 1.00 0.00 C ATOM 290 C CYS A 20 5.101 -9.119 5.236 1.00 0.00 C ATOM 291 O CYS A 20 4.334 -9.899 5.800 1.00 0.00 O ATOM 292 CB CYS A 20 4.766 -8.682 2.763 1.00 0.00 C ATOM 293 SG CYS A 20 3.934 -7.740 1.462 1.00 0.00 S ATOM 0 H CYS A 20 5.741 -6.581 3.453 1.00 0.00 H new ATOM 0 HA CYS A 20 3.487 -8.042 4.394 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.835 -8.700 2.553 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.417 -9.714 2.726 1.00 0.00 H new ATOM 298 N ASN A 21 6.411 -9.081 5.511 1.00 0.00 N ATOM 299 CA ASN A 21 7.075 -9.862 6.565 1.00 0.00 C ATOM 300 C ASN A 21 8.333 -9.134 7.078 1.00 0.00 C ATOM 301 O ASN A 21 9.330 -9.001 6.352 1.00 0.00 O ATOM 302 CB ASN A 21 7.403 -11.274 6.027 1.00 0.00 C ATOM 303 CG ASN A 21 8.039 -12.197 7.059 1.00 0.00 C ATOM 304 OD1 ASN A 21 8.227 -11.866 8.222 1.00 0.00 O ATOM 305 ND2 ASN A 21 8.408 -13.393 6.659 1.00 0.00 N ATOM 0 H ASN A 21 7.058 -8.488 4.991 1.00 0.00 H new ATOM 0 HA ASN A 21 6.404 -9.967 7.417 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.486 -11.734 5.659 1.00 0.00 H new ATOM 0 HB3 ASN A 21 8.076 -11.180 5.175 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.847 -14.038 7.316 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.255 -13.677 5.691 1.00 0.00 H new ATOM 313 N PHE B 1 5.249 2.971 -6.796 1.00 0.00 N ATOM 314 CA PHE B 1 5.744 1.597 -6.687 1.00 0.00 C ATOM 315 C PHE B 1 7.267 1.548 -6.449 1.00 0.00 C ATOM 316 O PHE B 1 7.765 0.671 -5.740 1.00 0.00 O ATOM 317 CB PHE B 1 5.350 0.842 -7.971 1.00 0.00 C ATOM 318 CG PHE B 1 5.179 -0.659 -7.805 1.00 0.00 C ATOM 319 CD1 PHE B 1 6.298 -1.496 -7.625 1.00 0.00 C ATOM 320 CD2 PHE B 1 3.890 -1.226 -7.848 1.00 0.00 C ATOM 321 CE1 PHE B 1 6.125 -2.883 -7.473 1.00 0.00 C ATOM 322 CE2 PHE B 1 3.720 -2.615 -7.722 1.00 0.00 C ATOM 323 CZ PHE B 1 4.838 -3.445 -7.535 1.00 0.00 C ATOM 0 H1 PHE B 1 4.211 2.972 -6.734 1.00 0.00 H new ATOM 0 H2 PHE B 1 5.642 3.544 -6.022 1.00 0.00 H new ATOM 0 H3 PHE B 1 5.542 3.374 -7.709 1.00 0.00 H new ATOM 0 HA PHE B 1 5.291 1.118 -5.819 1.00 0.00 H new ATOM 0 HB2 PHE B 1 4.417 1.260 -8.348 1.00 0.00 H new ATOM 0 HB3 PHE B 1 6.111 1.024 -8.730 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.291 -1.071 -7.604 1.00 0.00 H new ATOM 0 HD2 PHE B 1 3.028 -0.589 -7.979 1.00 0.00 H new ATOM 0 HE1 PHE B 1 6.983 -3.518 -7.308 1.00 0.00 H new ATOM 0 HE2 PHE B 1 2.730 -3.045 -7.769 1.00 0.00 H new ATOM 0 HZ PHE B 1 4.709 -4.513 -7.439 1.00 0.00 H new ATOM 333 N VAL B 2 8.010 2.506 -7.016 1.00 0.00 N ATOM 334 CA VAL B 2 9.469 2.657 -6.868 1.00 0.00 C ATOM 335 C VAL B 2 9.880 4.134 -6.845 1.00 0.00 C ATOM 336 O VAL B 2 9.477 4.911 -7.712 1.00 0.00 O ATOM 337 CB VAL B 2 10.224 1.831 -7.932 1.00 0.00 C ATOM 338 CG1 VAL B 2 9.949 2.256 -9.381 1.00 0.00 C ATOM 339 CG2 VAL B 2 11.736 1.843 -7.684 1.00 0.00 C ATOM 0 H VAL B 2 7.600 3.225 -7.613 1.00 0.00 H new ATOM 0 HA VAL B 2 9.760 2.250 -5.900 1.00 0.00 H new ATOM 0 HB VAL B 2 9.831 0.821 -7.817 1.00 0.00 H new ATOM 0 HG11 VAL B 2 10.520 1.623 -10.060 1.00 0.00 H new ATOM 0 HG12 VAL B 2 8.885 2.152 -9.595 1.00 0.00 H new ATOM 0 HG13 VAL B 2 10.246 3.296 -9.518 1.00 0.00 H new ATOM 0 HG21 VAL B 2 12.235 1.252 -8.452 1.00 0.00 H new ATOM 0 HG22 VAL B 2 12.103 2.869 -7.720 1.00 0.00 H new ATOM 0 HG23 VAL B 2 11.947 1.417 -6.703 1.00 0.00 H new ATOM 349 N ASN B 3 10.674 4.518 -5.839 1.00 0.00 N ATOM 350 CA ASN B 3 11.224 5.860 -5.613 1.00 0.00 C ATOM 351 C ASN B 3 10.169 6.994 -5.701 1.00 0.00 C ATOM 352 O ASN B 3 10.431 8.066 -6.254 1.00 0.00 O ATOM 353 CB ASN B 3 12.476 6.040 -6.501 1.00 0.00 C ATOM 354 CG ASN B 3 13.489 7.026 -5.933 1.00 0.00 C ATOM 355 OD1 ASN B 3 14.557 6.654 -5.464 1.00 0.00 O ATOM 356 ND2 ASN B 3 13.203 8.307 -5.950 1.00 0.00 N ATOM 0 H ASN B 3 10.968 3.860 -5.117 1.00 0.00 H new ATOM 0 HA ASN B 3 11.547 5.948 -4.576 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.959 5.072 -6.634 1.00 0.00 H new ATOM 0 HB3 ASN B 3 12.165 6.380 -7.489 1.00 0.00 H new ATOM 0 HD21 ASN B 3 13.868 8.983 -5.575 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.316 8.626 -6.339 1.00 0.00 H new ATOM 363 N GLN B 4 8.956 6.748 -5.193 1.00 0.00 N ATOM 364 CA GLN B 4 7.819 7.679 -5.271 1.00 0.00 C ATOM 365 C GLN B 4 6.853 7.559 -4.077 1.00 0.00 C ATOM 366 O GLN B 4 6.928 6.624 -3.275 1.00 0.00 O ATOM 367 CB GLN B 4 7.096 7.472 -6.617 1.00 0.00 C ATOM 368 CG GLN B 4 6.413 6.101 -6.759 1.00 0.00 C ATOM 369 CD GLN B 4 6.033 5.814 -8.209 1.00 0.00 C ATOM 370 OE1 GLN B 4 4.894 5.969 -8.634 1.00 0.00 O ATOM 371 NE2 GLN B 4 6.974 5.394 -9.030 1.00 0.00 N ATOM 0 H GLN B 4 8.730 5.880 -4.706 1.00 0.00 H new ATOM 0 HA GLN B 4 8.208 8.696 -5.217 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.346 8.254 -6.738 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.816 7.593 -7.426 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.082 5.321 -6.396 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.520 6.072 -6.135 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.926 5.261 -8.689 1.00 0.00 H new ATOM 0 HE22 GLN B 4 6.750 5.202 -10.006 1.00 0.00 H new ATOM 380 N HIS B 5 5.926 8.514 -3.963 1.00 0.00 N ATOM 381 CA HIS B 5 4.789 8.443 -3.039 1.00 0.00 C ATOM 382 C HIS B 5 3.749 7.422 -3.530 1.00 0.00 C ATOM 383 O HIS B 5 3.511 7.294 -4.734 1.00 0.00 O ATOM 384 CB HIS B 5 4.155 9.831 -2.881 1.00 0.00 C ATOM 385 CG HIS B 5 5.132 10.883 -2.420 1.00 0.00 C ATOM 386 ND1 HIS B 5 5.821 11.775 -3.249 1.00 0.00 N ATOM 387 CD2 HIS B 5 5.531 11.079 -1.133 1.00 0.00 C ATOM 388 CE1 HIS B 5 6.611 12.495 -2.434 1.00 0.00 C ATOM 389 NE2 HIS B 5 6.446 12.109 -1.158 1.00 0.00 N ATOM 0 H HIS B 5 5.944 9.370 -4.517 1.00 0.00 H new ATOM 0 HA HIS B 5 5.150 8.110 -2.066 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.725 10.137 -3.835 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.334 9.769 -2.166 1.00 0.00 H new ATOM 0 HD2 HIS B 5 5.196 10.534 -0.263 1.00 0.00 H new ATOM 0 HE1 HIS B 5 7.284 13.274 -2.759 1.00 0.00 H new ATOM 0 HE2 HIS B 5 6.917 12.510 -0.347 1.00 0.00 H new ATOM 397 N LEU B 6 3.119 6.705 -2.598 1.00 0.00 N ATOM 398 CA LEU B 6 2.191 5.602 -2.865 1.00 0.00 C ATOM 399 C LEU B 6 1.063 5.582 -1.816 1.00 0.00 C ATOM 400 O LEU B 6 0.934 4.647 -1.030 1.00 0.00 O ATOM 401 CB LEU B 6 3.012 4.295 -2.937 1.00 0.00 C ATOM 402 CG LEU B 6 2.251 3.062 -3.457 1.00 0.00 C ATOM 403 CD1 LEU B 6 1.759 3.225 -4.897 1.00 0.00 C ATOM 404 CD2 LEU B 6 3.196 1.864 -3.409 1.00 0.00 C ATOM 0 H LEU B 6 3.244 6.882 -1.601 1.00 0.00 H new ATOM 0 HA LEU B 6 1.684 5.727 -3.822 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.876 4.464 -3.579 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.394 4.071 -1.941 1.00 0.00 H new ATOM 0 HG LEU B 6 1.374 2.926 -2.824 1.00 0.00 H new ATOM 0 HD11 LEU B 6 1.231 2.323 -5.205 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.084 4.079 -4.956 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.611 3.389 -5.556 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.678 0.977 -3.773 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.065 2.061 -4.037 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.521 1.698 -2.382 1.00 0.00 H new ATOM 416 N CYS B 7 0.268 6.653 -1.779 1.00 0.00 N ATOM 417 CA CYS B 7 -0.863 6.810 -0.859 1.00 0.00 C ATOM 418 C CYS B 7 -2.068 5.918 -1.241 1.00 0.00 C ATOM 419 O CYS B 7 -2.193 5.471 -2.385 1.00 0.00 O ATOM 420 CB CYS B 7 -1.293 8.285 -0.841 1.00 0.00 C ATOM 421 SG CYS B 7 0.019 9.545 -0.755 1.00 0.00 S ATOM 0 H CYS B 7 0.394 7.452 -2.400 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.533 6.493 0.130 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.882 8.474 -1.738 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.956 8.431 0.012 1.00 0.00 H new ATOM 426 N GLY B 8 -3.009 5.728 -0.308 1.00 0.00 N ATOM 427 CA GLY B 8 -4.330 5.134 -0.567 1.00 0.00 C ATOM 428 C GLY B 8 -4.318 3.658 -0.994 1.00 0.00 C ATOM 429 O GLY B 8 -3.380 2.912 -0.705 1.00 0.00 O ATOM 0 H GLY B 8 -2.872 5.988 0.669 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.935 5.229 0.335 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.825 5.715 -1.345 1.00 0.00 H new ATOM 433 N SER B 9 -5.372 3.231 -1.695 1.00 0.00 N ATOM 434 CA SER B 9 -5.596 1.831 -2.111 1.00 0.00 C ATOM 435 C SER B 9 -4.502 1.266 -3.030 1.00 0.00 C ATOM 436 O SER B 9 -4.278 0.055 -3.059 1.00 0.00 O ATOM 437 CB SER B 9 -6.949 1.708 -2.825 1.00 0.00 C ATOM 438 OG SER B 9 -7.995 2.219 -2.009 1.00 0.00 O ATOM 0 H SER B 9 -6.115 3.860 -2.000 1.00 0.00 H new ATOM 0 HA SER B 9 -5.575 1.244 -1.193 1.00 0.00 H new ATOM 0 HB2 SER B 9 -6.919 2.252 -3.769 1.00 0.00 H new ATOM 0 HB3 SER B 9 -7.146 0.663 -3.065 1.00 0.00 H new ATOM 0 HG SER B 9 -8.850 2.134 -2.481 1.00 0.00 H new ATOM 444 N HIS B 10 -3.768 2.130 -3.739 1.00 0.00 N ATOM 445 CA HIS B 10 -2.613 1.748 -4.560 1.00 0.00 C ATOM 446 C HIS B 10 -1.500 1.078 -3.739 1.00 0.00 C ATOM 447 O HIS B 10 -0.777 0.239 -4.274 1.00 0.00 O ATOM 448 CB HIS B 10 -2.072 2.993 -5.279 1.00 0.00 C ATOM 449 CG HIS B 10 -3.092 3.662 -6.171 1.00 0.00 C ATOM 450 ND1 HIS B 10 -4.043 4.603 -5.759 1.00 0.00 N ATOM 451 CD2 HIS B 10 -3.253 3.429 -7.505 1.00 0.00 C ATOM 452 CE1 HIS B 10 -4.752 4.916 -6.858 1.00 0.00 C ATOM 453 NE2 HIS B 10 -4.298 4.227 -7.919 1.00 0.00 N ATOM 0 H HIS B 10 -3.963 3.131 -3.759 1.00 0.00 H new ATOM 0 HA HIS B 10 -2.950 1.010 -5.288 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -1.724 3.710 -4.536 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -1.206 2.710 -5.878 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -2.675 2.752 -8.117 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -5.570 5.621 -6.884 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -4.664 4.285 -8.869 1.00 0.00 H new ATOM 461 N LEU B 11 -1.392 1.387 -2.441 1.00 0.00 N ATOM 462 CA LEU B 11 -0.419 0.780 -1.532 1.00 0.00 C ATOM 463 C LEU B 11 -0.679 -0.719 -1.326 1.00 0.00 C ATOM 464 O LEU B 11 0.230 -1.527 -1.503 1.00 0.00 O ATOM 465 CB LEU B 11 -0.448 1.546 -0.197 1.00 0.00 C ATOM 466 CG LEU B 11 0.617 1.112 0.825 1.00 0.00 C ATOM 467 CD1 LEU B 11 2.043 1.166 0.274 1.00 0.00 C ATOM 468 CD2 LEU B 11 0.541 2.010 2.056 1.00 0.00 C ATOM 0 H LEU B 11 -1.990 2.078 -1.988 1.00 0.00 H new ATOM 0 HA LEU B 11 0.574 0.855 -1.975 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.321 2.609 -0.402 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.433 1.424 0.253 1.00 0.00 H new ATOM 0 HG LEU B 11 0.399 0.074 1.074 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.744 0.848 1.046 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.126 0.503 -0.587 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.277 2.186 -0.030 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.296 1.701 2.779 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.721 3.045 1.763 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.448 1.927 2.507 1.00 0.00 H new ATOM 480 N VAL B 12 -1.914 -1.106 -0.984 1.00 0.00 N ATOM 481 CA VAL B 12 -2.270 -2.507 -0.716 1.00 0.00 C ATOM 482 C VAL B 12 -2.309 -3.352 -1.990 1.00 0.00 C ATOM 483 O VAL B 12 -1.908 -4.515 -1.968 1.00 0.00 O ATOM 484 CB VAL B 12 -3.576 -2.621 0.089 1.00 0.00 C ATOM 485 CG1 VAL B 12 -3.424 -1.944 1.456 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.818 -2.042 -0.594 1.00 0.00 C ATOM 0 H VAL B 12 -2.695 -0.458 -0.885 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.473 -2.918 -0.096 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.740 -3.694 0.182 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.357 -2.034 2.012 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.621 -2.426 2.014 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.186 -0.890 1.315 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.684 -2.172 0.055 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.665 -0.980 -0.787 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.990 -2.561 -1.537 1.00 0.00 H new ATOM 496 N GLU B 13 -2.687 -2.756 -3.124 1.00 0.00 N ATOM 497 CA GLU B 13 -2.572 -3.396 -4.442 1.00 0.00 C ATOM 498 C GLU B 13 -1.103 -3.666 -4.807 1.00 0.00 C ATOM 499 O GLU B 13 -0.760 -4.779 -5.207 1.00 0.00 O ATOM 500 CB GLU B 13 -3.234 -2.518 -5.517 1.00 0.00 C ATOM 501 CG GLU B 13 -4.766 -2.460 -5.414 1.00 0.00 C ATOM 502 CD GLU B 13 -5.423 -3.799 -5.806 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.623 -4.048 -7.021 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 -5.754 -4.609 -4.907 1.00 0.00 O ATOM 0 H GLU B 13 -3.082 -1.816 -3.157 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.088 -4.355 -4.396 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.836 -1.506 -5.442 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -2.960 -2.897 -6.502 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.051 -2.201 -4.394 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.143 -1.668 -6.061 1.00 0.00 H new ATOM 511 N ALA B 14 -0.211 -2.688 -4.606 1.00 0.00 N ATOM 512 CA ALA B 14 1.222 -2.860 -4.833 1.00 0.00 C ATOM 513 C ALA B 14 1.855 -3.875 -3.863 1.00 0.00 C ATOM 514 O ALA B 14 2.709 -4.656 -4.276 1.00 0.00 O ATOM 515 CB ALA B 14 1.900 -1.495 -4.744 1.00 0.00 C ATOM 0 H ALA B 14 -0.467 -1.756 -4.281 1.00 0.00 H new ATOM 0 HA ALA B 14 1.370 -3.277 -5.829 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.971 -1.609 -4.912 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.483 -0.831 -5.501 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.731 -1.069 -3.755 1.00 0.00 H new ATOM 521 N LEU B 15 1.407 -3.934 -2.604 1.00 0.00 N ATOM 522 CA LEU B 15 1.851 -4.936 -1.627 1.00 0.00 C ATOM 523 C LEU B 15 1.525 -6.365 -2.089 1.00 0.00 C ATOM 524 O LEU B 15 2.409 -7.223 -2.075 1.00 0.00 O ATOM 525 CB LEU B 15 1.239 -4.608 -0.251 1.00 0.00 C ATOM 526 CG LEU B 15 2.053 -3.525 0.480 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.249 -2.738 1.514 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.210 -4.179 1.226 1.00 0.00 C ATOM 0 H LEU B 15 0.719 -3.281 -2.230 1.00 0.00 H new ATOM 0 HA LEU B 15 2.937 -4.895 -1.540 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.211 -4.269 -0.379 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.203 -5.511 0.358 1.00 0.00 H new ATOM 0 HG LEU B 15 2.384 -2.833 -0.294 1.00 0.00 H new ATOM 0 HD11 LEU B 15 1.892 -1.995 1.986 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.415 -2.237 1.022 1.00 0.00 H new ATOM 0 HD13 LEU B 15 0.866 -3.420 2.273 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.788 -3.414 1.744 1.00 0.00 H new ATOM 0 HD22 LEU B 15 2.818 -4.892 1.952 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.853 -4.700 0.516 1.00 0.00 H new ATOM 540 N TYR B 16 0.313 -6.614 -2.597 1.00 0.00 N ATOM 541 CA TYR B 16 -0.027 -7.907 -3.205 1.00 0.00 C ATOM 542 C TYR B 16 0.786 -8.206 -4.480 1.00 0.00 C ATOM 543 O TYR B 16 1.190 -9.353 -4.682 1.00 0.00 O ATOM 544 CB TYR B 16 -1.538 -7.989 -3.471 1.00 0.00 C ATOM 545 CG TYR B 16 -2.358 -8.314 -2.235 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.125 -9.520 -1.542 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.360 -7.433 -1.781 1.00 0.00 C ATOM 548 CE1 TYR B 16 -2.857 -9.827 -0.380 1.00 0.00 C ATOM 549 CE2 TYR B 16 -4.103 -7.742 -0.626 1.00 0.00 C ATOM 550 CZ TYR B 16 -3.845 -8.933 0.088 1.00 0.00 C ATOM 551 OH TYR B 16 -4.545 -9.216 1.221 1.00 0.00 O ATOM 0 H TYR B 16 -0.450 -5.937 -2.600 1.00 0.00 H new ATOM 0 HA TYR B 16 0.247 -8.681 -2.488 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.878 -7.038 -3.882 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -1.724 -8.749 -4.230 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -1.380 -10.212 -1.905 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.558 -6.519 -2.321 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.663 -10.746 0.154 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -4.873 -7.066 -0.285 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.184 -8.494 1.400 1.00 0.00 H new ATOM 561 N LEU B 17 1.087 -7.202 -5.312 1.00 0.00 N ATOM 562 CA LEU B 17 1.904 -7.369 -6.527 1.00 0.00 C ATOM 563 C LEU B 17 3.393 -7.648 -6.231 1.00 0.00 C ATOM 564 O LEU B 17 4.020 -8.428 -6.952 1.00 0.00 O ATOM 565 CB LEU B 17 1.744 -6.127 -7.425 1.00 0.00 C ATOM 566 CG LEU B 17 0.373 -6.017 -8.121 1.00 0.00 C ATOM 567 CD1 LEU B 17 0.213 -4.625 -8.735 1.00 0.00 C ATOM 568 CD2 LEU B 17 0.212 -7.047 -9.243 1.00 0.00 C ATOM 0 H LEU B 17 0.770 -6.244 -5.163 1.00 0.00 H new ATOM 0 HA LEU B 17 1.537 -8.254 -7.047 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.904 -5.234 -6.821 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.524 -6.141 -8.186 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.385 -6.202 -7.360 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.758 -4.553 -9.226 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.280 -3.871 -7.950 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.003 -4.457 -9.467 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.769 -6.932 -9.705 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.987 -6.891 -9.994 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.303 -8.052 -8.830 1.00 0.00 H new ATOM 580 N VAL B 18 3.959 -7.058 -5.171 1.00 0.00 N ATOM 581 CA VAL B 18 5.346 -7.299 -4.721 1.00 0.00 C ATOM 582 C VAL B 18 5.484 -8.661 -4.039 1.00 0.00 C ATOM 583 O VAL B 18 6.408 -9.416 -4.346 1.00 0.00 O ATOM 584 CB VAL B 18 5.823 -6.164 -3.787 1.00 0.00 C ATOM 585 CG1 VAL B 18 7.152 -6.444 -3.070 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.035 -4.891 -4.609 1.00 0.00 C ATOM 0 H VAL B 18 3.461 -6.386 -4.587 1.00 0.00 H new ATOM 0 HA VAL B 18 5.985 -7.307 -5.604 1.00 0.00 H new ATOM 0 HB VAL B 18 5.044 -6.069 -3.031 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.410 -5.595 -2.437 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.052 -7.339 -2.455 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.939 -6.597 -3.809 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.372 -4.087 -3.954 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.788 -5.074 -5.376 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.097 -4.604 -5.083 1.00 0.00 H new ATOM 596 N CYS B 19 4.571 -8.982 -3.120 1.00 0.00 N ATOM 597 CA CYS B 19 4.709 -10.137 -2.228 1.00 0.00 C ATOM 598 C CYS B 19 4.111 -11.437 -2.802 1.00 0.00 C ATOM 599 O CYS B 19 4.615 -12.520 -2.501 1.00 0.00 O ATOM 600 CB CYS B 19 4.146 -9.743 -0.858 1.00 0.00 C ATOM 601 SG CYS B 19 4.965 -8.258 -0.204 1.00 0.00 S ATOM 0 H CYS B 19 3.714 -8.449 -2.973 1.00 0.00 H new ATOM 0 HA CYS B 19 5.764 -10.388 -2.120 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.074 -9.562 -0.942 1.00 0.00 H new ATOM 0 HB3 CYS B 19 4.276 -10.569 -0.159 1.00 0.00 H new ATOM 606 N GLY B 20 3.097 -11.351 -3.673 1.00 0.00 N ATOM 607 CA GLY B 20 2.594 -12.471 -4.479 1.00 0.00 C ATOM 608 C GLY B 20 2.225 -13.719 -3.665 1.00 0.00 C ATOM 609 O GLY B 20 1.415 -13.659 -2.736 1.00 0.00 O ATOM 0 H GLY B 20 2.592 -10.481 -3.841 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.715 -12.139 -5.032 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.351 -12.742 -5.215 1.00 0.00 H new