USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 250 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 Single : A 5 GLN : amide:sc= 1.04 K(o=1,f=-0.027) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 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=-0.54) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0.027) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 105 HIS : no HE2:sc= 0.613 K(o=0.61,f=-2.7!) USER MOD Single : B 109 SER OG : rot 180:sc= 0 USER MOD Single : B 110 HIS : no HE2:sc= 0.118 K(o=0.12,f=-1.6) USER MOD Single : B 116 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 14.294 22.512 7.281 1.00 0.00 N ATOM 11 CA ILE A 2 15.318 21.609 6.700 1.00 0.00 C ATOM 12 C ILE A 2 16.519 22.278 5.995 1.00 0.00 C ATOM 13 O ILE A 2 17.658 21.876 6.225 1.00 0.00 O ATOM 14 CB ILE A 2 14.693 20.408 5.936 1.00 0.00 C ATOM 15 CG1 ILE A 2 15.737 19.365 5.483 1.00 0.00 C ATOM 16 CG2 ILE A 2 13.862 20.774 4.695 1.00 0.00 C ATOM 17 CD1 ILE A 2 16.553 18.758 6.623 1.00 0.00 C ATOM 0 HA ILE A 2 15.813 21.186 7.574 1.00 0.00 H new ATOM 0 HB ILE A 2 14.026 19.993 6.691 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.225 18.563 4.951 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.418 19.834 4.774 1.00 0.00 H new ATOM 0 HG21 ILE A 2 13.472 19.865 4.237 1.00 0.00 H new ATOM 0 HG22 ILE A 2 13.032 21.417 4.989 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.492 21.300 3.978 1.00 0.00 H new ATOM 0 HD11 ILE A 2 17.262 18.036 6.218 1.00 0.00 H new ATOM 0 HD12 ILE A 2 17.096 19.548 7.143 1.00 0.00 H new ATOM 0 HD13 ILE A 2 15.884 18.257 7.322 1.00 0.00 H new ATOM 29 N VAL A 3 16.325 23.336 5.208 1.00 0.00 N ATOM 30 CA VAL A 3 17.398 24.056 4.489 1.00 0.00 C ATOM 31 C VAL A 3 18.473 24.587 5.446 1.00 0.00 C ATOM 32 O VAL A 3 19.668 24.451 5.177 1.00 0.00 O ATOM 33 CB VAL A 3 16.797 25.192 3.632 1.00 0.00 C ATOM 34 CG1 VAL A 3 17.869 25.966 2.852 1.00 0.00 C ATOM 35 CG2 VAL A 3 15.810 24.629 2.604 1.00 0.00 C ATOM 0 H VAL A 3 15.400 23.732 5.043 1.00 0.00 H new ATOM 0 HA VAL A 3 17.892 23.346 3.826 1.00 0.00 H new ATOM 0 HB VAL A 3 16.300 25.863 4.332 1.00 0.00 H new ATOM 0 HG11 VAL A 3 17.395 26.753 2.266 1.00 0.00 H new ATOM 0 HG12 VAL A 3 18.578 26.411 3.551 1.00 0.00 H new ATOM 0 HG13 VAL A 3 18.397 25.284 2.185 1.00 0.00 H new ATOM 0 HG21 VAL A 3 15.398 25.445 2.010 1.00 0.00 H new ATOM 0 HG22 VAL A 3 16.328 23.929 1.948 1.00 0.00 H new ATOM 0 HG23 VAL A 3 15.002 24.112 3.121 1.00 0.00 H new ATOM 45 N GLU A 4 18.081 25.095 6.616 1.00 0.00 N ATOM 46 CA GLU A 4 18.996 25.598 7.649 1.00 0.00 C ATOM 47 C GLU A 4 19.844 24.513 8.354 1.00 0.00 C ATOM 48 O GLU A 4 20.757 24.846 9.108 1.00 0.00 O ATOM 49 CB GLU A 4 18.227 26.483 8.646 1.00 0.00 C ATOM 50 CG GLU A 4 17.359 25.728 9.669 1.00 0.00 C ATOM 51 CD GLU A 4 16.189 24.939 9.059 1.00 0.00 C ATOM 52 OE1 GLU A 4 15.609 25.386 8.043 1.00 0.00 O ATOM 53 OE2 GLU A 4 15.838 23.861 9.595 1.00 0.00 O ATOM 0 H GLU A 4 17.099 25.171 6.880 1.00 0.00 H new ATOM 0 HA GLU A 4 19.739 26.204 7.131 1.00 0.00 H new ATOM 0 HB2 GLU A 4 18.945 27.098 9.188 1.00 0.00 H new ATOM 0 HB3 GLU A 4 17.587 27.162 8.083 1.00 0.00 H new ATOM 0 HG2 GLU A 4 17.994 25.038 10.225 1.00 0.00 H new ATOM 0 HG3 GLU A 4 16.961 26.445 10.387 1.00 0.00 H new ATOM 60 N GLN A 5 19.586 23.224 8.102 1.00 0.00 N ATOM 61 CA GLN A 5 20.371 22.108 8.650 1.00 0.00 C ATOM 62 C GLN A 5 21.607 21.773 7.797 1.00 0.00 C ATOM 63 O GLN A 5 22.585 21.243 8.326 1.00 0.00 O ATOM 64 CB GLN A 5 19.490 20.852 8.779 1.00 0.00 C ATOM 65 CG GLN A 5 18.163 21.079 9.523 1.00 0.00 C ATOM 66 CD GLN A 5 18.322 21.565 10.961 1.00 0.00 C ATOM 67 OE1 GLN A 5 19.196 21.142 11.707 1.00 0.00 O ATOM 68 NE2 GLN A 5 17.480 22.467 11.417 1.00 0.00 N ATOM 0 H GLN A 5 18.817 22.922 7.504 1.00 0.00 H new ATOM 0 HA GLN A 5 20.723 22.427 9.631 1.00 0.00 H new ATOM 0 HB2 GLN A 5 19.272 20.472 7.781 1.00 0.00 H new ATOM 0 HB3 GLN A 5 20.056 20.078 9.298 1.00 0.00 H new ATOM 0 HG2 GLN A 5 17.570 21.807 8.970 1.00 0.00 H new ATOM 0 HG3 GLN A 5 17.599 20.146 9.528 1.00 0.00 H new ATOM 0 HE21 GLN A 5 16.745 22.831 10.811 1.00 0.00 H new ATOM 0 HE22 GLN A 5 17.562 22.802 12.377 1.00 0.00 H new ATOM 77 N CYS A 6 21.563 22.074 6.493 1.00 0.00 N ATOM 78 CA CYS A 6 22.559 21.628 5.505 1.00 0.00 C ATOM 79 C CYS A 6 23.069 22.705 4.530 1.00 0.00 C ATOM 80 O CYS A 6 24.116 22.496 3.909 1.00 0.00 O ATOM 81 CB CYS A 6 21.931 20.486 4.700 1.00 0.00 C ATOM 82 SG CYS A 6 21.671 18.929 5.581 1.00 0.00 S ATOM 0 H CYS A 6 20.822 22.644 6.086 1.00 0.00 H new ATOM 0 HA CYS A 6 23.439 21.328 6.073 1.00 0.00 H new ATOM 0 HB2 CYS A 6 20.969 20.827 4.317 1.00 0.00 H new ATOM 0 HB3 CYS A 6 22.566 20.288 3.836 1.00 0.00 H new ATOM 87 N CYS A 7 22.363 23.828 4.349 1.00 0.00 N ATOM 88 CA CYS A 7 22.731 24.841 3.356 1.00 0.00 C ATOM 89 C CYS A 7 23.668 25.913 3.936 1.00 0.00 C ATOM 90 O CYS A 7 24.682 26.249 3.324 1.00 0.00 O ATOM 91 CB CYS A 7 21.447 25.427 2.757 1.00 0.00 C ATOM 92 SG CYS A 7 21.704 26.522 1.332 1.00 0.00 S ATOM 0 H CYS A 7 21.526 24.058 4.884 1.00 0.00 H new ATOM 0 HA CYS A 7 23.307 24.374 2.557 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.796 24.607 2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.920 25.982 3.534 1.00 0.00 H new ATOM 97 N THR A 8 23.386 26.400 5.152 1.00 0.00 N ATOM 98 CA THR A 8 24.215 27.409 5.848 1.00 0.00 C ATOM 99 C THR A 8 25.493 26.823 6.480 1.00 0.00 C ATOM 100 O THR A 8 26.523 27.500 6.553 1.00 0.00 O ATOM 101 CB THR A 8 23.355 28.176 6.873 1.00 0.00 C ATOM 102 OG1 THR A 8 24.032 29.318 7.353 1.00 0.00 O ATOM 103 CG2 THR A 8 22.944 27.337 8.089 1.00 0.00 C ATOM 0 H THR A 8 22.571 26.106 5.690 1.00 0.00 H new ATOM 0 HA THR A 8 24.574 28.112 5.096 1.00 0.00 H new ATOM 0 HB THR A 8 22.454 28.452 6.325 1.00 0.00 H new ATOM 0 HG1 THR A 8 23.464 29.787 8.000 1.00 0.00 H new ATOM 0 HG21 THR A 8 22.342 27.945 8.764 1.00 0.00 H new ATOM 0 HG22 THR A 8 22.361 26.477 7.758 1.00 0.00 H new ATOM 0 HG23 THR A 8 23.836 26.991 8.611 1.00 0.00 H new ATOM 111 N SER A 9 25.459 25.536 6.847 1.00 0.00 N ATOM 112 CA SER A 9 26.563 24.759 7.441 1.00 0.00 C ATOM 113 C SER A 9 26.555 23.317 6.914 1.00 0.00 C ATOM 114 O SER A 9 25.499 22.810 6.536 1.00 0.00 O ATOM 115 CB SER A 9 26.447 24.717 8.973 1.00 0.00 C ATOM 116 OG SER A 9 26.567 26.014 9.538 1.00 0.00 O ATOM 0 H SER A 9 24.615 24.974 6.733 1.00 0.00 H new ATOM 0 HA SER A 9 27.493 25.252 7.160 1.00 0.00 H new ATOM 0 HB2 SER A 9 25.488 24.283 9.255 1.00 0.00 H new ATOM 0 HB3 SER A 9 27.222 24.068 9.380 1.00 0.00 H new ATOM 0 HG SER A 9 26.487 25.955 10.513 1.00 0.00 H new ATOM 122 N ILE A 10 27.711 22.644 6.917 1.00 0.00 N ATOM 123 CA ILE A 10 27.858 21.258 6.429 1.00 0.00 C ATOM 124 C ILE A 10 26.977 20.255 7.190 1.00 0.00 C ATOM 125 O ILE A 10 26.717 20.424 8.385 1.00 0.00 O ATOM 126 CB ILE A 10 29.336 20.786 6.429 1.00 0.00 C ATOM 127 CG1 ILE A 10 29.964 20.485 7.810 1.00 0.00 C ATOM 128 CG2 ILE A 10 30.229 21.744 5.627 1.00 0.00 C ATOM 129 CD1 ILE A 10 30.092 21.656 8.793 1.00 0.00 C ATOM 0 H ILE A 10 28.583 23.046 7.261 1.00 0.00 H new ATOM 0 HA ILE A 10 27.508 21.281 5.397 1.00 0.00 H new ATOM 0 HB ILE A 10 29.290 19.814 5.938 1.00 0.00 H new ATOM 0 HG12 ILE A 10 29.370 19.706 8.288 1.00 0.00 H new ATOM 0 HG13 ILE A 10 30.959 20.072 7.646 1.00 0.00 H new ATOM 0 HG21 ILE A 10 31.258 21.385 5.647 1.00 0.00 H new ATOM 0 HG22 ILE A 10 29.880 21.789 4.595 1.00 0.00 H new ATOM 0 HG23 ILE A 10 30.184 22.739 6.069 1.00 0.00 H new ATOM 0 HD11 ILE A 10 30.547 21.305 9.719 1.00 0.00 H new ATOM 0 HD12 ILE A 10 30.716 22.434 8.353 1.00 0.00 H new ATOM 0 HD13 ILE A 10 29.103 22.062 9.006 1.00 0.00 H new ATOM 141 N CYS A 11 26.555 19.184 6.511 1.00 0.00 N ATOM 142 CA CYS A 11 25.794 18.075 7.110 1.00 0.00 C ATOM 143 C CYS A 11 26.148 16.709 6.475 1.00 0.00 C ATOM 144 O CYS A 11 26.850 16.645 5.462 1.00 0.00 O ATOM 145 CB CYS A 11 24.295 18.391 7.034 1.00 0.00 C ATOM 146 SG CYS A 11 23.492 18.036 5.450 1.00 0.00 S ATOM 0 H CYS A 11 26.733 19.058 5.515 1.00 0.00 H new ATOM 0 HA CYS A 11 26.074 17.982 8.159 1.00 0.00 H new ATOM 0 HB2 CYS A 11 23.784 17.825 7.813 1.00 0.00 H new ATOM 0 HB3 CYS A 11 24.154 19.447 7.262 1.00 0.00 H new ATOM 151 N SER A 12 25.659 15.624 7.081 1.00 0.00 N ATOM 152 CA SER A 12 26.013 14.237 6.730 1.00 0.00 C ATOM 153 C SER A 12 24.783 13.374 6.436 1.00 0.00 C ATOM 154 O SER A 12 23.698 13.632 6.960 1.00 0.00 O ATOM 155 CB SER A 12 26.829 13.594 7.862 1.00 0.00 C ATOM 156 OG SER A 12 27.972 14.368 8.178 1.00 0.00 O ATOM 0 H SER A 12 24.990 15.682 7.848 1.00 0.00 H new ATOM 0 HA SER A 12 26.609 14.285 5.819 1.00 0.00 H new ATOM 0 HB2 SER A 12 26.204 13.487 8.748 1.00 0.00 H new ATOM 0 HB3 SER A 12 27.137 12.591 7.566 1.00 0.00 H new ATOM 0 HG SER A 12 28.470 13.935 8.902 1.00 0.00 H new ATOM 162 N LEU A 13 24.949 12.296 5.656 1.00 0.00 N ATOM 163 CA LEU A 13 23.853 11.375 5.317 1.00 0.00 C ATOM 164 C LEU A 13 23.189 10.761 6.564 1.00 0.00 C ATOM 165 O LEU A 13 21.966 10.648 6.622 1.00 0.00 O ATOM 166 CB LEU A 13 24.365 10.283 4.359 1.00 0.00 C ATOM 167 CG LEU A 13 24.852 10.787 2.985 1.00 0.00 C ATOM 168 CD1 LEU A 13 25.352 9.610 2.147 1.00 0.00 C ATOM 169 CD2 LEU A 13 23.765 11.513 2.187 1.00 0.00 C ATOM 0 H LEU A 13 25.845 12.038 5.243 1.00 0.00 H new ATOM 0 HA LEU A 13 23.077 11.953 4.815 1.00 0.00 H new ATOM 0 HB2 LEU A 13 25.184 9.752 4.844 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.566 9.559 4.200 1.00 0.00 H new ATOM 0 HG LEU A 13 25.651 11.499 3.189 1.00 0.00 H new ATOM 0 HD11 LEU A 13 25.694 9.973 1.178 1.00 0.00 H new ATOM 0 HD12 LEU A 13 26.178 9.120 2.664 1.00 0.00 H new ATOM 0 HD13 LEU A 13 24.541 8.897 2.001 1.00 0.00 H new ATOM 0 HD21 LEU A 13 24.173 11.842 1.231 1.00 0.00 H new ATOM 0 HD22 LEU A 13 22.929 10.836 2.011 1.00 0.00 H new ATOM 0 HD23 LEU A 13 23.418 12.379 2.750 1.00 0.00 H new ATOM 181 N TYR A 14 23.973 10.472 7.608 1.00 0.00 N ATOM 182 CA TYR A 14 23.486 10.004 8.917 1.00 0.00 C ATOM 183 C TYR A 14 22.489 10.977 9.584 1.00 0.00 C ATOM 184 O TYR A 14 21.555 10.545 10.260 1.00 0.00 O ATOM 185 CB TYR A 14 24.710 9.787 9.821 1.00 0.00 C ATOM 186 CG TYR A 14 24.386 9.295 11.219 1.00 0.00 C ATOM 187 CD1 TYR A 14 24.087 7.935 11.431 1.00 0.00 C ATOM 188 CD2 TYR A 14 24.391 10.193 12.304 1.00 0.00 C ATOM 189 CE1 TYR A 14 23.778 7.476 12.725 1.00 0.00 C ATOM 190 CE2 TYR A 14 24.082 9.737 13.599 1.00 0.00 C ATOM 191 CZ TYR A 14 23.773 8.376 13.812 1.00 0.00 C ATOM 192 OH TYR A 14 23.475 7.923 15.062 1.00 0.00 O ATOM 0 H TYR A 14 24.989 10.558 7.569 1.00 0.00 H new ATOM 0 HA TYR A 14 22.933 9.077 8.766 1.00 0.00 H new ATOM 0 HB2 TYR A 14 25.375 9.068 9.343 1.00 0.00 H new ATOM 0 HB3 TYR A 14 25.258 10.726 9.899 1.00 0.00 H new ATOM 0 HD1 TYR A 14 24.095 7.245 10.601 1.00 0.00 H new ATOM 0 HD2 TYR A 14 24.632 11.233 12.142 1.00 0.00 H new ATOM 0 HE1 TYR A 14 23.544 6.434 12.886 1.00 0.00 H new ATOM 0 HE2 TYR A 14 24.081 10.428 14.429 1.00 0.00 H new ATOM 0 HH TYR A 14 23.516 8.667 15.698 1.00 0.00 H new ATOM 202 N GLN A 15 22.651 12.288 9.355 1.00 0.00 N ATOM 203 CA GLN A 15 21.734 13.329 9.832 1.00 0.00 C ATOM 204 C GLN A 15 20.549 13.528 8.877 1.00 0.00 C ATOM 205 O GLN A 15 19.428 13.756 9.329 1.00 0.00 O ATOM 206 CB GLN A 15 22.489 14.659 10.032 1.00 0.00 C ATOM 207 CG GLN A 15 23.684 14.591 11.003 1.00 0.00 C ATOM 208 CD GLN A 15 23.324 14.291 12.463 1.00 0.00 C ATOM 209 OE1 GLN A 15 22.172 14.255 12.880 1.00 0.00 O ATOM 210 NE2 GLN A 15 24.311 14.073 13.309 1.00 0.00 N ATOM 0 H GLN A 15 23.438 12.660 8.823 1.00 0.00 H new ATOM 0 HA GLN A 15 21.333 12.998 10.790 1.00 0.00 H new ATOM 0 HB2 GLN A 15 22.847 15.005 9.063 1.00 0.00 H new ATOM 0 HB3 GLN A 15 21.786 15.407 10.397 1.00 0.00 H new ATOM 0 HG2 GLN A 15 24.374 13.824 10.651 1.00 0.00 H new ATOM 0 HG3 GLN A 15 24.217 15.541 10.965 1.00 0.00 H new ATOM 0 HE21 GLN A 15 25.277 14.098 12.983 1.00 0.00 H new ATOM 0 HE22 GLN A 15 24.109 13.879 14.290 1.00 0.00 H new ATOM 219 N LEU A 16 20.759 13.384 7.562 1.00 0.00 N ATOM 220 CA LEU A 16 19.701 13.486 6.547 1.00 0.00 C ATOM 221 C LEU A 16 18.680 12.341 6.650 1.00 0.00 C ATOM 222 O LEU A 16 17.505 12.527 6.332 1.00 0.00 O ATOM 223 CB LEU A 16 20.354 13.545 5.159 1.00 0.00 C ATOM 224 CG LEU A 16 20.977 14.922 4.868 1.00 0.00 C ATOM 225 CD1 LEU A 16 22.043 14.788 3.788 1.00 0.00 C ATOM 226 CD2 LEU A 16 19.916 15.890 4.349 1.00 0.00 C ATOM 0 H LEU A 16 21.680 13.191 7.168 1.00 0.00 H new ATOM 0 HA LEU A 16 19.134 14.401 6.720 1.00 0.00 H new ATOM 0 HB2 LEU A 16 21.125 12.777 5.089 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.607 13.318 4.398 1.00 0.00 H new ATOM 0 HG LEU A 16 21.408 15.298 5.796 1.00 0.00 H new ATOM 0 HD11 LEU A 16 22.481 15.765 3.586 1.00 0.00 H new ATOM 0 HD12 LEU A 16 22.821 14.105 4.128 1.00 0.00 H new ATOM 0 HD13 LEU A 16 21.590 14.398 2.877 1.00 0.00 H new ATOM 0 HD21 LEU A 16 20.374 16.859 4.149 1.00 0.00 H new ATOM 0 HD22 LEU A 16 19.483 15.496 3.430 1.00 0.00 H new ATOM 0 HD23 LEU A 16 19.133 16.007 5.098 1.00 0.00 H new ATOM 238 N GLU A 17 19.100 11.186 7.175 1.00 0.00 N ATOM 239 CA GLU A 17 18.237 10.035 7.466 1.00 0.00 C ATOM 240 C GLU A 17 17.086 10.374 8.440 1.00 0.00 C ATOM 241 O GLU A 17 16.038 9.727 8.423 1.00 0.00 O ATOM 242 CB GLU A 17 19.113 8.891 8.007 1.00 0.00 C ATOM 243 CG GLU A 17 18.424 7.522 7.945 1.00 0.00 C ATOM 244 CD GLU A 17 19.336 6.418 8.509 1.00 0.00 C ATOM 245 OE1 GLU A 17 19.283 6.149 9.735 1.00 0.00 O ATOM 246 OE2 GLU A 17 20.108 5.804 7.732 1.00 0.00 O ATOM 0 H GLU A 17 20.077 11.020 7.416 1.00 0.00 H new ATOM 0 HA GLU A 17 17.750 9.728 6.541 1.00 0.00 H new ATOM 0 HB2 GLU A 17 20.040 8.850 7.435 1.00 0.00 H new ATOM 0 HB3 GLU A 17 19.385 9.107 9.040 1.00 0.00 H new ATOM 0 HG2 GLU A 17 17.493 7.554 8.511 1.00 0.00 H new ATOM 0 HG3 GLU A 17 18.162 7.290 6.913 1.00 0.00 H new ATOM 253 N ASN A 18 17.226 11.435 9.245 1.00 0.00 N ATOM 254 CA ASN A 18 16.199 11.906 10.178 1.00 0.00 C ATOM 255 C ASN A 18 14.937 12.460 9.472 1.00 0.00 C ATOM 256 O ASN A 18 13.854 12.462 10.063 1.00 0.00 O ATOM 257 CB ASN A 18 16.850 12.970 11.079 1.00 0.00 C ATOM 258 CG ASN A 18 16.021 13.279 12.314 1.00 0.00 C ATOM 259 OD1 ASN A 18 15.290 14.257 12.389 1.00 0.00 O ATOM 260 ND2 ASN A 18 16.125 12.461 13.337 1.00 0.00 N ATOM 0 H ASN A 18 18.075 12.000 9.265 1.00 0.00 H new ATOM 0 HA ASN A 18 15.840 11.061 10.766 1.00 0.00 H new ATOM 0 HB2 ASN A 18 17.837 12.625 11.386 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.996 13.886 10.506 1.00 0.00 H new ATOM 0 HD21 ASN A 18 15.597 12.642 14.191 1.00 0.00 H new ATOM 0 HD22 ASN A 18 16.734 11.645 13.277 1.00 0.00 H new ATOM 267 N TYR A 19 15.070 12.908 8.215 1.00 0.00 N ATOM 268 CA TYR A 19 14.027 13.616 7.453 1.00 0.00 C ATOM 269 C TYR A 19 13.410 12.770 6.324 1.00 0.00 C ATOM 270 O TYR A 19 12.551 13.249 5.583 1.00 0.00 O ATOM 271 CB TYR A 19 14.611 14.937 6.927 1.00 0.00 C ATOM 272 CG TYR A 19 15.330 15.734 8.003 1.00 0.00 C ATOM 273 CD1 TYR A 19 14.590 16.388 9.007 1.00 0.00 C ATOM 274 CD2 TYR A 19 16.739 15.753 8.044 1.00 0.00 C ATOM 275 CE1 TYR A 19 15.256 17.062 10.049 1.00 0.00 C ATOM 276 CE2 TYR A 19 17.407 16.426 9.083 1.00 0.00 C ATOM 277 CZ TYR A 19 16.670 17.087 10.089 1.00 0.00 C ATOM 278 OH TYR A 19 17.323 17.731 11.097 1.00 0.00 O ATOM 0 H TYR A 19 15.932 12.785 7.683 1.00 0.00 H new ATOM 0 HA TYR A 19 13.196 13.822 8.128 1.00 0.00 H new ATOM 0 HB2 TYR A 19 15.306 14.724 6.114 1.00 0.00 H new ATOM 0 HB3 TYR A 19 13.807 15.543 6.509 1.00 0.00 H new ATOM 0 HD1 TYR A 19 13.511 16.373 8.978 1.00 0.00 H new ATOM 0 HD2 TYR A 19 17.307 15.250 7.276 1.00 0.00 H new ATOM 0 HE1 TYR A 19 14.686 17.561 10.819 1.00 0.00 H new ATOM 0 HE2 TYR A 19 18.487 16.437 9.111 1.00 0.00 H new ATOM 0 HH TYR A 19 18.291 17.646 10.967 1.00 0.00 H new ATOM 288 N CYS A 20 13.835 11.512 6.179 1.00 0.00 N ATOM 289 CA CYS A 20 13.360 10.591 5.148 1.00 0.00 C ATOM 290 C CYS A 20 12.610 9.371 5.718 1.00 0.00 C ATOM 291 O CYS A 20 12.636 9.087 6.918 1.00 0.00 O ATOM 292 CB CYS A 20 14.533 10.238 4.228 1.00 0.00 C ATOM 293 SG CYS A 20 15.795 9.109 4.867 1.00 0.00 S ATOM 0 H CYS A 20 14.537 11.097 6.792 1.00 0.00 H new ATOM 0 HA CYS A 20 12.597 11.086 4.548 1.00 0.00 H new ATOM 0 HB2 CYS A 20 14.124 9.802 3.316 1.00 0.00 H new ATOM 0 HB3 CYS A 20 15.027 11.167 3.944 1.00 0.00 H new ATOM 390 N HIS B 105 28.066 21.024 1.930 1.00 0.00 N ATOM 391 CA HIS B 105 26.778 21.714 2.068 1.00 0.00 C ATOM 392 C HIS B 105 25.769 21.106 1.082 1.00 0.00 C ATOM 393 O HIS B 105 26.124 20.854 -0.071 1.00 0.00 O ATOM 394 CB HIS B 105 26.940 23.220 1.796 1.00 0.00 C ATOM 395 CG HIS B 105 27.746 23.991 2.816 1.00 0.00 C ATOM 396 ND1 HIS B 105 27.288 25.038 3.585 1.00 0.00 N ATOM 397 CD2 HIS B 105 29.088 23.873 3.070 1.00 0.00 C ATOM 398 CE1 HIS B 105 28.315 25.530 4.296 1.00 0.00 C ATOM 399 NE2 HIS B 105 29.441 24.845 4.017 1.00 0.00 N ATOM 0 HA HIS B 105 26.414 21.588 3.088 1.00 0.00 H new ATOM 0 HB2 HIS B 105 27.410 23.345 0.820 1.00 0.00 H new ATOM 0 HB3 HIS B 105 25.948 23.667 1.732 1.00 0.00 H new ATOM 0 HD1 HIS B 105 26.328 25.382 3.610 1.00 0.00 H new ATOM 0 HD2 HIS B 105 29.757 23.156 2.619 1.00 0.00 H new ATOM 0 HE1 HIS B 105 28.248 26.355 4.990 1.00 0.00 H new ATOM 407 N LEU B 106 24.516 20.907 1.503 1.00 0.00 N ATOM 408 CA LEU B 106 23.402 20.488 0.639 1.00 0.00 C ATOM 409 C LEU B 106 22.262 21.513 0.735 1.00 0.00 C ATOM 410 O LEU B 106 21.864 21.897 1.833 1.00 0.00 O ATOM 411 CB LEU B 106 22.886 19.073 0.998 1.00 0.00 C ATOM 412 CG LEU B 106 23.773 17.844 0.707 1.00 0.00 C ATOM 413 CD1 LEU B 106 24.347 17.853 -0.710 1.00 0.00 C ATOM 414 CD2 LEU B 106 24.907 17.643 1.713 1.00 0.00 C ATOM 0 H LEU B 106 24.239 21.035 2.476 1.00 0.00 H new ATOM 0 HA LEU B 106 23.771 20.443 -0.386 1.00 0.00 H new ATOM 0 HB2 LEU B 106 22.661 19.068 2.065 1.00 0.00 H new ATOM 0 HB3 LEU B 106 21.942 18.926 0.473 1.00 0.00 H new ATOM 0 HG LEU B 106 23.091 17.000 0.808 1.00 0.00 H new ATOM 0 HD11 LEU B 106 24.962 16.966 -0.859 1.00 0.00 H new ATOM 0 HD12 LEU B 106 23.531 17.854 -1.433 1.00 0.00 H new ATOM 0 HD13 LEU B 106 24.957 18.745 -0.850 1.00 0.00 H new ATOM 0 HD21 LEU B 106 25.484 16.760 1.439 1.00 0.00 H new ATOM 0 HD22 LEU B 106 25.558 18.517 1.707 1.00 0.00 H new ATOM 0 HD23 LEU B 106 24.489 17.508 2.711 1.00 0.00 H new ATOM 426 N CYS B 107 21.715 21.943 -0.404 1.00 0.00 N ATOM 427 CA CYS B 107 20.682 22.978 -0.476 1.00 0.00 C ATOM 428 C CYS B 107 19.636 22.669 -1.563 1.00 0.00 C ATOM 429 O CYS B 107 19.955 22.031 -2.571 1.00 0.00 O ATOM 430 CB CYS B 107 21.371 24.329 -0.718 1.00 0.00 C ATOM 431 SG CYS B 107 20.458 25.765 -0.094 1.00 0.00 S ATOM 0 H CYS B 107 21.982 21.576 -1.317 1.00 0.00 H new ATOM 0 HA CYS B 107 20.133 23.010 0.465 1.00 0.00 H new ATOM 0 HB2 CYS B 107 22.355 24.309 -0.249 1.00 0.00 H new ATOM 0 HB3 CYS B 107 21.530 24.454 -1.789 1.00 0.00 H new ATOM 436 N GLY B 108 18.388 23.102 -1.353 1.00 0.00 N ATOM 437 CA GLY B 108 17.283 22.928 -2.306 1.00 0.00 C ATOM 438 C GLY B 108 17.099 21.481 -2.775 1.00 0.00 C ATOM 439 O GLY B 108 17.106 20.545 -1.975 1.00 0.00 O ATOM 0 H GLY B 108 18.111 23.592 -0.502 1.00 0.00 H new ATOM 0 HA2 GLY B 108 16.358 23.271 -1.843 1.00 0.00 H new ATOM 0 HA3 GLY B 108 17.460 23.563 -3.174 1.00 0.00 H new ATOM 443 N SER B 109 16.985 21.290 -4.093 1.00 0.00 N ATOM 444 CA SER B 109 16.819 19.978 -4.742 1.00 0.00 C ATOM 445 C SER B 109 17.922 18.972 -4.392 1.00 0.00 C ATOM 446 O SER B 109 17.653 17.773 -4.340 1.00 0.00 O ATOM 447 CB SER B 109 16.812 20.149 -6.265 1.00 0.00 C ATOM 448 OG SER B 109 15.824 21.092 -6.661 1.00 0.00 O ATOM 0 H SER B 109 17.006 22.062 -4.759 1.00 0.00 H new ATOM 0 HA SER B 109 15.874 19.583 -4.371 1.00 0.00 H new ATOM 0 HB2 SER B 109 17.794 20.480 -6.603 1.00 0.00 H new ATOM 0 HB3 SER B 109 16.617 19.189 -6.743 1.00 0.00 H new ATOM 0 HG SER B 109 15.836 21.189 -7.636 1.00 0.00 H new ATOM 454 N HIS B 110 19.152 19.419 -4.111 1.00 0.00 N ATOM 455 CA HIS B 110 20.255 18.527 -3.738 1.00 0.00 C ATOM 456 C HIS B 110 20.132 17.992 -2.301 1.00 0.00 C ATOM 457 O HIS B 110 20.575 16.879 -2.018 1.00 0.00 O ATOM 458 CB HIS B 110 21.580 19.271 -3.941 1.00 0.00 C ATOM 459 CG HIS B 110 22.741 18.360 -4.240 1.00 0.00 C ATOM 460 ND1 HIS B 110 22.914 17.056 -3.829 1.00 0.00 N ATOM 461 CD2 HIS B 110 23.812 18.683 -5.023 1.00 0.00 C ATOM 462 CE1 HIS B 110 24.073 16.606 -4.340 1.00 0.00 C ATOM 463 NE2 HIS B 110 24.660 17.566 -5.081 1.00 0.00 N ATOM 0 H HIS B 110 19.409 20.406 -4.136 1.00 0.00 H new ATOM 0 HA HIS B 110 20.217 17.649 -4.383 1.00 0.00 H new ATOM 0 HB2 HIS B 110 21.466 19.982 -4.759 1.00 0.00 H new ATOM 0 HB3 HIS B 110 21.804 19.849 -3.045 1.00 0.00 H new ATOM 0 HD1 HIS B 110 22.274 16.524 -3.239 1.00 0.00 H new ATOM 0 HD2 HIS B 110 23.978 19.632 -5.512 1.00 0.00 H new ATOM 0 HE1 HIS B 110 24.476 15.617 -4.180 1.00 0.00 H new ATOM 471 N LEU B 111 19.490 18.758 -1.413 1.00 0.00 N ATOM 472 CA LEU B 111 19.137 18.348 -0.052 1.00 0.00 C ATOM 473 C LEU B 111 18.022 17.289 -0.103 1.00 0.00 C ATOM 474 O LEU B 111 18.147 16.225 0.505 1.00 0.00 O ATOM 475 CB LEU B 111 18.752 19.614 0.743 1.00 0.00 C ATOM 476 CG LEU B 111 18.956 19.552 2.266 1.00 0.00 C ATOM 477 CD1 LEU B 111 18.576 20.904 2.870 1.00 0.00 C ATOM 478 CD2 LEU B 111 18.103 18.491 2.951 1.00 0.00 C ATOM 0 H LEU B 111 19.193 19.710 -1.629 1.00 0.00 H new ATOM 0 HA LEU B 111 19.976 17.877 0.460 1.00 0.00 H new ATOM 0 HB2 LEU B 111 19.332 20.451 0.354 1.00 0.00 H new ATOM 0 HB3 LEU B 111 17.703 19.835 0.547 1.00 0.00 H new ATOM 0 HG LEU B 111 20.003 19.298 2.428 1.00 0.00 H new ATOM 0 HD11 LEU B 111 18.717 20.872 3.950 1.00 0.00 H new ATOM 0 HD12 LEU B 111 19.208 21.683 2.445 1.00 0.00 H new ATOM 0 HD13 LEU B 111 17.532 21.122 2.646 1.00 0.00 H new ATOM 0 HD21 LEU B 111 18.298 18.504 4.023 1.00 0.00 H new ATOM 0 HD22 LEU B 111 17.048 18.700 2.772 1.00 0.00 H new ATOM 0 HD23 LEU B 111 18.351 17.509 2.549 1.00 0.00 H new ATOM 490 N VAL B 112 16.992 17.534 -0.922 1.00 0.00 N ATOM 491 CA VAL B 112 15.922 16.558 -1.196 1.00 0.00 C ATOM 492 C VAL B 112 16.499 15.277 -1.805 1.00 0.00 C ATOM 493 O VAL B 112 16.193 14.185 -1.330 1.00 0.00 O ATOM 494 CB VAL B 112 14.830 17.156 -2.107 1.00 0.00 C ATOM 495 CG1 VAL B 112 13.695 16.150 -2.362 1.00 0.00 C ATOM 496 CG2 VAL B 112 14.199 18.402 -1.469 1.00 0.00 C ATOM 0 H VAL B 112 16.874 18.418 -1.417 1.00 0.00 H new ATOM 0 HA VAL B 112 15.454 16.305 -0.245 1.00 0.00 H new ATOM 0 HB VAL B 112 15.322 17.413 -3.045 1.00 0.00 H new ATOM 0 HG11 VAL B 112 12.944 16.605 -3.007 1.00 0.00 H new ATOM 0 HG12 VAL B 112 14.099 15.261 -2.846 1.00 0.00 H new ATOM 0 HG13 VAL B 112 13.237 15.870 -1.413 1.00 0.00 H new ATOM 0 HG21 VAL B 112 13.433 18.802 -2.133 1.00 0.00 H new ATOM 0 HG22 VAL B 112 13.747 18.133 -0.514 1.00 0.00 H new ATOM 0 HG23 VAL B 112 14.968 19.157 -1.306 1.00 0.00 H new ATOM 506 N GLU B 113 17.398 15.374 -2.791 1.00 0.00 N ATOM 507 CA GLU B 113 18.082 14.207 -3.361 1.00 0.00 C ATOM 508 C GLU B 113 18.875 13.437 -2.297 1.00 0.00 C ATOM 509 O GLU B 113 18.761 12.216 -2.232 1.00 0.00 O ATOM 510 CB GLU B 113 18.991 14.628 -4.530 1.00 0.00 C ATOM 511 CG GLU B 113 19.652 13.415 -5.211 1.00 0.00 C ATOM 512 CD GLU B 113 20.438 13.854 -6.462 1.00 0.00 C ATOM 513 OE1 GLU B 113 19.842 13.922 -7.566 1.00 0.00 O ATOM 514 OE2 GLU B 113 21.662 14.109 -6.354 1.00 0.00 O ATOM 0 H GLU B 113 17.671 16.260 -3.215 1.00 0.00 H new ATOM 0 HA GLU B 113 17.318 13.532 -3.745 1.00 0.00 H new ATOM 0 HB2 GLU B 113 18.405 15.181 -5.264 1.00 0.00 H new ATOM 0 HB3 GLU B 113 19.764 15.304 -4.164 1.00 0.00 H new ATOM 0 HG2 GLU B 113 20.323 12.919 -4.510 1.00 0.00 H new ATOM 0 HG3 GLU B 113 18.889 12.688 -5.491 1.00 0.00 H new ATOM 521 N ALA B 114 19.637 14.116 -1.433 1.00 0.00 N ATOM 522 CA ALA B 114 20.470 13.449 -0.435 1.00 0.00 C ATOM 523 C ALA B 114 19.654 12.724 0.659 1.00 0.00 C ATOM 524 O ALA B 114 20.028 11.614 1.049 1.00 0.00 O ATOM 525 CB ALA B 114 21.449 14.474 0.148 1.00 0.00 C ATOM 0 H ALA B 114 19.692 15.134 -1.408 1.00 0.00 H new ATOM 0 HA ALA B 114 21.028 12.652 -0.927 1.00 0.00 H new ATOM 0 HB1 ALA B 114 22.079 13.991 0.895 1.00 0.00 H new ATOM 0 HB2 ALA B 114 22.075 14.874 -0.650 1.00 0.00 H new ATOM 0 HB3 ALA B 114 20.891 15.286 0.614 1.00 0.00 H new ATOM 531 N LEU B 115 18.521 13.284 1.116 1.00 0.00 N ATOM 532 CA LEU B 115 17.641 12.590 2.072 1.00 0.00 C ATOM 533 C LEU B 115 16.834 11.464 1.403 1.00 0.00 C ATOM 534 O LEU B 115 16.621 10.420 2.015 1.00 0.00 O ATOM 535 CB LEU B 115 16.812 13.589 2.909 1.00 0.00 C ATOM 536 CG LEU B 115 15.625 14.265 2.205 1.00 0.00 C ATOM 537 CD1 LEU B 115 14.319 13.480 2.355 1.00 0.00 C ATOM 538 CD2 LEU B 115 15.389 15.659 2.782 1.00 0.00 C ATOM 0 H LEU B 115 18.194 14.210 0.841 1.00 0.00 H new ATOM 0 HA LEU B 115 18.264 12.071 2.800 1.00 0.00 H new ATOM 0 HB2 LEU B 115 16.433 13.065 3.786 1.00 0.00 H new ATOM 0 HB3 LEU B 115 17.483 14.369 3.269 1.00 0.00 H new ATOM 0 HG LEU B 115 15.891 14.310 1.149 1.00 0.00 H new ATOM 0 HD11 LEU B 115 13.517 14.006 1.837 1.00 0.00 H new ATOM 0 HD12 LEU B 115 14.440 12.487 1.923 1.00 0.00 H new ATOM 0 HD13 LEU B 115 14.069 13.388 3.412 1.00 0.00 H new ATOM 0 HD21 LEU B 115 14.545 16.125 2.273 1.00 0.00 H new ATOM 0 HD22 LEU B 115 15.172 15.580 3.847 1.00 0.00 H new ATOM 0 HD23 LEU B 115 16.281 16.268 2.638 1.00 0.00 H new ATOM 550 N TYR B 116 16.461 11.605 0.126 1.00 0.00 N ATOM 551 CA TYR B 116 15.884 10.500 -0.650 1.00 0.00 C ATOM 552 C TYR B 116 16.897 9.362 -0.811 1.00 0.00 C ATOM 553 O TYR B 116 16.552 8.200 -0.600 1.00 0.00 O ATOM 554 CB TYR B 116 15.409 10.994 -2.031 1.00 0.00 C ATOM 555 CG TYR B 116 13.986 11.532 -2.092 1.00 0.00 C ATOM 556 CD1 TYR B 116 13.545 12.512 -1.182 1.00 0.00 C ATOM 557 CD2 TYR B 116 13.099 11.056 -3.079 1.00 0.00 C ATOM 558 CE1 TYR B 116 12.227 13.000 -1.243 1.00 0.00 C ATOM 559 CE2 TYR B 116 11.781 11.547 -3.154 1.00 0.00 C ATOM 560 CZ TYR B 116 11.340 12.520 -2.230 1.00 0.00 C ATOM 561 OH TYR B 116 10.060 12.981 -2.256 1.00 0.00 O ATOM 0 H TYR B 116 16.549 12.478 -0.395 1.00 0.00 H new ATOM 0 HA TYR B 116 15.021 10.118 -0.104 1.00 0.00 H new ATOM 0 HB2 TYR B 116 16.088 11.777 -2.368 1.00 0.00 H new ATOM 0 HB3 TYR B 116 15.496 10.170 -2.740 1.00 0.00 H new ATOM 0 HD1 TYR B 116 14.223 12.892 -0.432 1.00 0.00 H new ATOM 0 HD2 TYR B 116 13.433 10.309 -3.783 1.00 0.00 H new ATOM 0 HE1 TYR B 116 11.894 13.743 -0.534 1.00 0.00 H new ATOM 0 HE2 TYR B 116 11.109 11.180 -3.916 1.00 0.00 H new ATOM 0 HH TYR B 116 9.574 12.557 -2.994 1.00 0.00 H new ATOM 571 N LEU B 117 18.149 9.691 -1.139 1.00 0.00 N ATOM 572 CA LEU B 117 19.227 8.752 -1.441 1.00 0.00 C ATOM 573 C LEU B 117 19.689 7.957 -0.212 1.00 0.00 C ATOM 574 O LEU B 117 19.945 6.758 -0.342 1.00 0.00 O ATOM 575 CB LEU B 117 20.376 9.540 -2.094 1.00 0.00 C ATOM 576 CG LEU B 117 21.589 8.716 -2.550 1.00 0.00 C ATOM 577 CD1 LEU B 117 21.232 7.671 -3.610 1.00 0.00 C ATOM 578 CD2 LEU B 117 22.641 9.653 -3.140 1.00 0.00 C ATOM 0 H LEU B 117 18.450 10.663 -1.204 1.00 0.00 H new ATOM 0 HA LEU B 117 18.859 7.995 -2.134 1.00 0.00 H new ATOM 0 HB2 LEU B 117 19.979 10.072 -2.958 1.00 0.00 H new ATOM 0 HB3 LEU B 117 20.720 10.294 -1.386 1.00 0.00 H new ATOM 0 HG LEU B 117 21.965 8.191 -1.672 1.00 0.00 H new ATOM 0 HD11 LEU B 117 22.128 7.120 -3.894 1.00 0.00 H new ATOM 0 HD12 LEU B 117 20.493 6.979 -3.205 1.00 0.00 H new ATOM 0 HD13 LEU B 117 20.820 8.169 -4.487 1.00 0.00 H new ATOM 0 HD21 LEU B 117 23.504 9.072 -3.465 1.00 0.00 H new ATOM 0 HD22 LEU B 117 22.218 10.183 -3.993 1.00 0.00 H new ATOM 0 HD23 LEU B 117 22.952 10.373 -2.383 1.00 0.00 H new ATOM 590 N VAL B 118 19.744 8.559 0.987 1.00 0.00 N ATOM 591 CA VAL B 118 20.050 7.795 2.217 1.00 0.00 C ATOM 592 C VAL B 118 18.905 6.836 2.587 1.00 0.00 C ATOM 593 O VAL B 118 19.160 5.744 3.099 1.00 0.00 O ATOM 594 CB VAL B 118 20.504 8.708 3.377 1.00 0.00 C ATOM 595 CG1 VAL B 118 19.380 9.532 3.994 1.00 0.00 C ATOM 596 CG2 VAL B 118 21.179 7.892 4.481 1.00 0.00 C ATOM 0 H VAL B 118 19.584 9.555 1.135 1.00 0.00 H new ATOM 0 HA VAL B 118 20.911 7.160 2.007 1.00 0.00 H new ATOM 0 HB VAL B 118 21.210 9.407 2.928 1.00 0.00 H new ATOM 0 HG11 VAL B 118 19.780 10.146 4.801 1.00 0.00 H new ATOM 0 HG12 VAL B 118 18.940 10.175 3.232 1.00 0.00 H new ATOM 0 HG13 VAL B 118 18.615 8.864 4.391 1.00 0.00 H new ATOM 0 HG21 VAL B 118 21.490 8.557 5.287 1.00 0.00 H new ATOM 0 HG22 VAL B 118 20.477 7.155 4.870 1.00 0.00 H new ATOM 0 HG23 VAL B 118 22.052 7.382 4.074 1.00 0.00 H new ATOM 606 N CYS B 119 17.657 7.177 2.237 1.00 0.00 N ATOM 607 CA CYS B 119 16.506 6.262 2.294 1.00 0.00 C ATOM 608 C CYS B 119 16.297 5.451 0.983 1.00 0.00 C ATOM 609 O CYS B 119 15.221 4.890 0.753 1.00 0.00 O ATOM 610 CB CYS B 119 15.245 7.031 2.717 1.00 0.00 C ATOM 611 SG CYS B 119 15.035 7.267 4.504 1.00 0.00 S ATOM 0 H CYS B 119 17.414 8.109 1.901 1.00 0.00 H new ATOM 0 HA CYS B 119 16.722 5.510 3.053 1.00 0.00 H new ATOM 0 HB2 CYS B 119 15.260 8.010 2.238 1.00 0.00 H new ATOM 0 HB3 CYS B 119 14.373 6.502 2.333 1.00 0.00 H new