USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 491 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 49 THR OG1 : rot 92:sc= 1.06 USER MOD Set 1.2: A 50 HIS : no HD1:sc= 0.883 K(o=1.9,f=-2.9) USER MOD Single : A 1 LYS N :NH3+ -172:sc= 0.992 (180deg=0.93) USER MOD Single : A 1 LYS NZ :NH3+ 144:sc= 0.389 (180deg=0.0265) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc=-0.00568 X(o=-0.0057,f=-0.0057) USER MOD Single : A 10 THR OG1 : rot -37:sc= 1.17 USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0.0543 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.0204 K(o=-0.02,f=-0.55) USER MOD Single : A 24 TYR OH : rot -18:sc= 1.16 USER MOD Single : A 33 TYR OH : rot 30:sc= 0.381 USER MOD Single : A 34 TYR OH : rot 30:sc= 0.4 USER MOD Single : A 35 GLN : amide:sc= -0.217 K(o=-0.22,f=-2.6) USER MOD Single : A 36 SER OG : rot 180:sc= 0.00326 USER MOD Single : A 38 HIS : no HD1:sc= -0.0184 K(o=-0.018,f=-2) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0.707 K(o=0.71,f=-0.074) USER MOD Single : A 62 ASN : amide:sc=-0.00576 K(o=-0.0058,f=-1.1) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.849 31.588 31.908 1.00 0.00 N ATOM 2 CA LYS A 1 14.125 32.152 32.401 1.00 0.00 C ATOM 3 C LYS A 1 14.996 32.636 31.244 1.00 0.00 C ATOM 4 O LYS A 1 15.192 31.915 30.271 1.00 0.00 O ATOM 5 CB LYS A 1 14.831 31.117 33.290 1.00 0.00 C ATOM 6 CG LYS A 1 16.178 31.576 33.876 1.00 0.00 C ATOM 7 CD LYS A 1 16.634 30.617 34.988 1.00 0.00 C ATOM 8 CE LYS A 1 17.930 31.089 35.656 1.00 0.00 C ATOM 9 NZ LYS A 1 18.331 30.192 36.766 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 12.222 31.392 32.714 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.391 32.270 31.271 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.036 30.704 31.392 1.00 0.00 H new ATOM 0 HA LYS A 1 13.925 33.032 33.012 1.00 0.00 H new ATOM 0 HB2 LYS A 1 14.166 30.851 34.112 1.00 0.00 H new ATOM 0 HB3 LYS A 1 14.995 30.211 32.707 1.00 0.00 H new ATOM 0 HG2 LYS A 1 16.930 31.614 33.088 1.00 0.00 H new ATOM 0 HG3 LYS A 1 16.083 32.586 34.275 1.00 0.00 H new ATOM 0 HD2 LYS A 1 15.849 30.533 35.739 1.00 0.00 H new ATOM 0 HD3 LYS A 1 16.783 29.621 34.570 1.00 0.00 H new ATOM 0 HE2 LYS A 1 18.728 31.130 34.915 1.00 0.00 H new ATOM 0 HE3 LYS A 1 17.796 32.102 36.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 19.368 30.116 36.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 17.989 30.581 37.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 17.918 29.249 36.617 1.00 0.00 H new ATOM 25 N GLU A 2 15.527 33.856 31.324 1.00 0.00 N ATOM 26 CA GLU A 2 16.573 34.357 30.410 1.00 0.00 C ATOM 27 C GLU A 2 17.982 33.946 30.901 1.00 0.00 C ATOM 28 O GLU A 2 18.167 33.728 32.102 1.00 0.00 O ATOM 29 CB GLU A 2 16.448 35.881 30.266 1.00 0.00 C ATOM 30 CG GLU A 2 15.447 36.318 29.183 1.00 0.00 C ATOM 31 CD GLU A 2 14.008 35.841 29.408 1.00 0.00 C ATOM 32 OE1 GLU A 2 13.354 36.332 30.363 1.00 0.00 O ATOM 33 OE2 GLU A 2 13.485 35.043 28.592 1.00 0.00 O1- ATOM 0 H GLU A 2 15.246 34.537 32.029 1.00 0.00 H new ATOM 0 HA GLU A 2 16.432 33.905 29.428 1.00 0.00 H new ATOM 0 HB2 GLU A 2 16.142 36.304 31.223 1.00 0.00 H new ATOM 0 HB3 GLU A 2 17.428 36.297 30.032 1.00 0.00 H new ATOM 0 HG2 GLU A 2 15.449 37.406 29.124 1.00 0.00 H new ATOM 0 HG3 GLU A 2 15.792 35.946 28.218 1.00 0.00 H new ATOM 40 N GLY A 3 18.979 33.837 30.008 1.00 0.00 N ATOM 41 CA GLY A 3 20.285 33.236 30.338 1.00 0.00 C ATOM 42 C GLY A 3 21.538 33.913 29.761 1.00 0.00 C ATOM 43 O GLY A 3 21.581 34.327 28.602 1.00 0.00 O ATOM 0 H GLY A 3 18.905 34.160 29.043 1.00 0.00 H new ATOM 0 HA2 GLY A 3 20.382 33.215 31.423 1.00 0.00 H new ATOM 0 HA3 GLY A 3 20.275 32.200 29.999 1.00 0.00 H new ATOM 47 N TYR A 4 22.589 33.957 30.585 1.00 0.00 N ATOM 48 CA TYR A 4 23.938 34.452 30.277 1.00 0.00 C ATOM 49 C TYR A 4 24.760 33.385 29.532 1.00 0.00 C ATOM 50 O TYR A 4 25.163 32.374 30.118 1.00 0.00 O ATOM 51 CB TYR A 4 24.574 34.831 31.623 1.00 0.00 C ATOM 52 CG TYR A 4 25.961 35.453 31.640 1.00 0.00 C ATOM 53 CD1 TYR A 4 26.138 36.823 31.352 1.00 0.00 C ATOM 54 CD2 TYR A 4 27.054 34.694 32.100 1.00 0.00 C ATOM 55 CE1 TYR A 4 27.393 37.436 31.551 1.00 0.00 C ATOM 56 CE2 TYR A 4 28.311 35.299 32.292 1.00 0.00 C ATOM 57 CZ TYR A 4 28.481 36.676 32.038 1.00 0.00 C ATOM 58 OH TYR A 4 29.692 37.258 32.267 1.00 0.00 O ATOM 0 H TYR A 4 22.518 33.627 31.548 1.00 0.00 H new ATOM 0 HA TYR A 4 23.905 35.316 29.613 1.00 0.00 H new ATOM 0 HB2 TYR A 4 23.897 35.525 32.122 1.00 0.00 H new ATOM 0 HB3 TYR A 4 24.612 33.929 32.233 1.00 0.00 H new ATOM 0 HD1 TYR A 4 25.309 37.405 30.977 1.00 0.00 H new ATOM 0 HD2 TYR A 4 26.928 33.642 32.307 1.00 0.00 H new ATOM 0 HE1 TYR A 4 27.522 38.485 31.331 1.00 0.00 H new ATOM 0 HE2 TYR A 4 29.147 34.707 32.635 1.00 0.00 H new ATOM 0 HH TYR A 4 30.321 36.585 32.601 1.00 0.00 H new ATOM 68 N LEU A 5 24.991 33.583 28.229 1.00 0.00 N ATOM 69 CA LEU A 5 25.686 32.594 27.391 1.00 0.00 C ATOM 70 C LEU A 5 27.209 32.625 27.602 1.00 0.00 C ATOM 71 O LEU A 5 27.894 33.551 27.165 1.00 0.00 O ATOM 72 CB LEU A 5 25.301 32.739 25.904 1.00 0.00 C ATOM 73 CG LEU A 5 25.907 31.613 25.032 1.00 0.00 C ATOM 74 CD1 LEU A 5 25.330 30.236 25.366 1.00 0.00 C ATOM 75 CD2 LEU A 5 25.662 31.864 23.548 1.00 0.00 C ATOM 0 H LEU A 5 24.705 34.424 27.728 1.00 0.00 H new ATOM 0 HA LEU A 5 25.350 31.608 27.713 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.215 32.726 25.808 1.00 0.00 H new ATOM 0 HB3 LEU A 5 25.642 33.706 25.535 1.00 0.00 H new ATOM 0 HG LEU A 5 26.975 31.622 25.252 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.790 29.484 24.725 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.536 29.999 26.410 1.00 0.00 H new ATOM 0 HD13 LEU A 5 24.253 30.243 25.202 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.101 31.054 22.965 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.589 31.908 23.359 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.121 32.809 23.258 1.00 0.00 H new ATOM 87 N VAL A 6 27.747 31.574 28.221 1.00 0.00 N ATOM 88 CA VAL A 6 29.178 31.413 28.518 1.00 0.00 C ATOM 89 C VAL A 6 29.590 29.944 28.429 1.00 0.00 C ATOM 90 O VAL A 6 28.869 29.055 28.884 1.00 0.00 O ATOM 91 CB VAL A 6 29.525 32.041 29.891 1.00 0.00 C ATOM 92 CG1 VAL A 6 28.773 31.419 31.077 1.00 0.00 C ATOM 93 CG2 VAL A 6 31.024 31.965 30.196 1.00 0.00 C ATOM 0 H VAL A 6 27.185 30.785 28.541 1.00 0.00 H new ATOM 0 HA VAL A 6 29.755 31.950 27.765 1.00 0.00 H new ATOM 0 HB VAL A 6 29.205 33.078 29.788 1.00 0.00 H new ATOM 0 HG11 VAL A 6 29.074 31.916 31.999 1.00 0.00 H new ATOM 0 HG12 VAL A 6 27.700 31.542 30.932 1.00 0.00 H new ATOM 0 HG13 VAL A 6 29.011 30.357 31.142 1.00 0.00 H new ATOM 0 HG21 VAL A 6 31.221 32.417 31.168 1.00 0.00 H new ATOM 0 HG22 VAL A 6 31.340 30.922 30.210 1.00 0.00 H new ATOM 0 HG23 VAL A 6 31.579 32.502 29.427 1.00 0.00 H new ATOM 103 N ASP A 7 30.757 29.677 27.845 1.00 0.00 N ATOM 104 CA ASP A 7 31.401 28.365 27.898 1.00 0.00 C ATOM 105 C ASP A 7 31.976 28.161 29.311 1.00 0.00 C ATOM 106 O ASP A 7 33.147 28.443 29.561 1.00 0.00 O ATOM 107 CB ASP A 7 32.483 28.291 26.813 1.00 0.00 C ATOM 108 CG ASP A 7 33.157 26.925 26.768 1.00 0.00 C ATOM 109 OD1 ASP A 7 32.488 25.903 27.039 1.00 0.00 O ATOM 110 OD2 ASP A 7 34.346 26.845 26.381 1.00 0.00 O1- ATOM 0 H ASP A 7 31.287 30.371 27.317 1.00 0.00 H new ATOM 0 HA ASP A 7 30.687 27.564 27.703 1.00 0.00 H new ATOM 0 HB2 ASP A 7 32.037 28.507 25.842 1.00 0.00 H new ATOM 0 HB3 ASP A 7 33.234 29.059 26.997 1.00 0.00 H new ATOM 115 N TYR A 8 31.126 27.701 30.236 1.00 0.00 N ATOM 116 CA TYR A 8 31.307 27.656 31.701 1.00 0.00 C ATOM 117 C TYR A 8 32.549 26.951 32.278 1.00 0.00 C ATOM 118 O TYR A 8 32.777 26.967 33.489 1.00 0.00 O ATOM 119 CB TYR A 8 30.002 27.159 32.332 1.00 0.00 C ATOM 120 CG TYR A 8 29.365 25.939 31.685 1.00 0.00 C ATOM 121 CD1 TYR A 8 29.783 24.643 32.037 1.00 0.00 C ATOM 122 CD2 TYR A 8 28.333 26.106 30.739 1.00 0.00 C ATOM 123 CE1 TYR A 8 29.172 23.517 31.449 1.00 0.00 C ATOM 124 CE2 TYR A 8 27.720 24.983 30.152 1.00 0.00 C ATOM 125 CZ TYR A 8 28.139 23.681 30.501 1.00 0.00 C ATOM 126 OH TYR A 8 27.544 22.593 29.945 1.00 0.00 O ATOM 0 H TYR A 8 30.220 27.319 29.963 1.00 0.00 H new ATOM 0 HA TYR A 8 31.537 28.684 31.982 1.00 0.00 H new ATOM 0 HB2 TYR A 8 30.194 26.930 33.380 1.00 0.00 H new ATOM 0 HB3 TYR A 8 29.279 27.975 32.311 1.00 0.00 H new ATOM 0 HD1 TYR A 8 30.574 24.510 32.760 1.00 0.00 H new ATOM 0 HD2 TYR A 8 28.011 27.100 30.464 1.00 0.00 H new ATOM 0 HE1 TYR A 8 29.496 22.524 31.725 1.00 0.00 H new ATOM 0 HE2 TYR A 8 26.926 25.118 29.432 1.00 0.00 H new ATOM 0 HH TYR A 8 26.853 22.885 29.314 1.00 0.00 H new ATOM 136 N HIS A 9 33.380 26.360 31.425 1.00 0.00 N ATOM 137 CA HIS A 9 34.754 25.950 31.768 1.00 0.00 C ATOM 138 C HIS A 9 35.675 27.185 31.949 1.00 0.00 C ATOM 139 O HIS A 9 36.762 27.087 32.519 1.00 0.00 O ATOM 140 CB HIS A 9 35.284 25.044 30.649 1.00 0.00 C ATOM 141 CG HIS A 9 36.658 24.486 30.920 1.00 0.00 C ATOM 142 ND1 HIS A 9 36.955 23.509 31.874 1.00 0.00 N ATOM 143 CD2 HIS A 9 37.810 24.846 30.284 1.00 0.00 C ATOM 144 CE1 HIS A 9 38.282 23.305 31.788 1.00 0.00 C ATOM 145 NE2 HIS A 9 38.817 24.093 30.842 1.00 0.00 N ATOM 0 H HIS A 9 33.123 26.146 30.461 1.00 0.00 H new ATOM 0 HA HIS A 9 34.746 25.409 32.714 1.00 0.00 H new ATOM 0 HB2 HIS A 9 34.588 24.218 30.503 1.00 0.00 H new ATOM 0 HB3 HIS A 9 35.308 25.609 29.717 1.00 0.00 H new ATOM 0 HD2 HIS A 9 37.911 25.578 29.497 1.00 0.00 H new ATOM 0 HE1 HIS A 9 38.838 22.606 32.395 1.00 0.00 H new ATOM 0 HE2 HIS A 9 39.803 24.128 30.581 1.00 0.00 H new ATOM 153 N THR A 10 35.213 28.347 31.473 1.00 0.00 N ATOM 154 CA THR A 10 35.853 29.671 31.433 1.00 0.00 C ATOM 155 C THR A 10 34.861 30.749 31.893 1.00 0.00 C ATOM 156 O THR A 10 33.650 30.566 31.772 1.00 0.00 O ATOM 157 CB THR A 10 36.341 30.003 30.008 1.00 0.00 C ATOM 158 OG1 THR A 10 35.269 30.181 29.101 1.00 0.00 O ATOM 159 CG2 THR A 10 37.263 28.940 29.413 1.00 0.00 C ATOM 0 H THR A 10 34.281 28.389 31.061 1.00 0.00 H new ATOM 0 HA THR A 10 36.712 29.652 32.104 1.00 0.00 H new ATOM 0 HB THR A 10 36.897 30.932 30.134 1.00 0.00 H new ATOM 0 HG1 THR A 10 34.555 29.544 29.310 1.00 0.00 H new ATOM 0 HG21 THR A 10 37.566 29.241 28.410 1.00 0.00 H new ATOM 0 HG22 THR A 10 38.147 28.832 30.042 1.00 0.00 H new ATOM 0 HG23 THR A 10 36.735 27.988 29.362 1.00 0.00 H new ATOM 167 N GLY A 11 35.343 31.881 32.417 1.00 0.00 N ATOM 168 CA GLY A 11 34.470 32.969 32.898 1.00 0.00 C ATOM 169 C GLY A 11 34.007 33.983 31.837 1.00 0.00 C ATOM 170 O GLY A 11 33.019 34.687 32.058 1.00 0.00 O ATOM 0 H GLY A 11 36.339 32.073 32.521 1.00 0.00 H new ATOM 0 HA2 GLY A 11 33.587 32.524 33.356 1.00 0.00 H new ATOM 0 HA3 GLY A 11 34.997 33.510 33.683 1.00 0.00 H new ATOM 174 N CYS A 12 34.703 34.092 30.699 1.00 0.00 N ATOM 175 CA CYS A 12 34.442 35.114 29.675 1.00 0.00 C ATOM 176 C CYS A 12 33.258 34.734 28.755 1.00 0.00 C ATOM 177 O CYS A 12 33.390 33.855 27.896 1.00 0.00 O ATOM 178 CB CYS A 12 35.727 35.377 28.863 1.00 0.00 C ATOM 179 SG CYS A 12 36.971 36.462 29.631 1.00 0.00 S ATOM 0 H CYS A 12 35.472 33.467 30.459 1.00 0.00 H new ATOM 0 HA CYS A 12 34.149 36.034 30.182 1.00 0.00 H new ATOM 0 HB2 CYS A 12 36.198 34.417 28.650 1.00 0.00 H new ATOM 0 HB3 CYS A 12 35.441 35.811 27.905 1.00 0.00 H new ATOM 0 HG CYS A 12 37.990 36.586 28.834 1.00 0.00 H new ATOM 184 N LYS A 13 32.109 35.412 28.896 1.00 0.00 N ATOM 185 CA LYS A 13 30.870 35.205 28.108 1.00 0.00 C ATOM 186 C LYS A 13 31.006 35.510 26.605 1.00 0.00 C ATOM 187 O LYS A 13 31.944 36.188 26.186 1.00 0.00 O ATOM 188 CB LYS A 13 29.695 35.963 28.766 1.00 0.00 C ATOM 189 CG LYS A 13 29.507 37.435 28.351 1.00 0.00 C ATOM 190 CD LYS A 13 30.679 38.326 28.757 1.00 0.00 C ATOM 191 CE LYS A 13 30.732 39.618 27.952 1.00 0.00 C ATOM 192 NZ LYS A 13 32.043 40.264 28.170 1.00 0.00 N1+ ATOM 0 H LYS A 13 32.007 36.152 29.590 1.00 0.00 H new ATOM 0 HA LYS A 13 30.659 34.136 28.133 1.00 0.00 H new ATOM 0 HB2 LYS A 13 28.774 35.425 28.542 1.00 0.00 H new ATOM 0 HB3 LYS A 13 29.829 35.928 29.847 1.00 0.00 H new ATOM 0 HG2 LYS A 13 29.376 37.488 27.270 1.00 0.00 H new ATOM 0 HG3 LYS A 13 28.592 37.820 28.802 1.00 0.00 H new ATOM 0 HD2 LYS A 13 30.600 38.565 29.818 1.00 0.00 H new ATOM 0 HD3 LYS A 13 31.612 37.779 28.622 1.00 0.00 H new ATOM 0 HE2 LYS A 13 30.587 39.408 26.892 1.00 0.00 H new ATOM 0 HE3 LYS A 13 29.927 40.286 28.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 32.089 41.148 27.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 32.162 40.475 29.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 32.801 39.624 27.858 1.00 0.00 H new ATOM 206 N TYR A 14 30.045 35.045 25.804 1.00 0.00 N ATOM 207 CA TYR A 14 30.003 35.246 24.348 1.00 0.00 C ATOM 208 C TYR A 14 29.787 36.719 23.957 1.00 0.00 C ATOM 209 O TYR A 14 28.738 37.297 24.240 1.00 0.00 O ATOM 210 CB TYR A 14 28.902 34.366 23.738 1.00 0.00 C ATOM 211 CG TYR A 14 29.352 32.950 23.443 1.00 0.00 C ATOM 212 CD1 TYR A 14 29.613 32.044 24.490 1.00 0.00 C ATOM 213 CD2 TYR A 14 29.546 32.551 22.108 1.00 0.00 C ATOM 214 CE1 TYR A 14 30.057 30.739 24.203 1.00 0.00 C ATOM 215 CE2 TYR A 14 29.990 31.249 21.819 1.00 0.00 C ATOM 216 CZ TYR A 14 30.245 30.337 22.866 1.00 0.00 C ATOM 217 OH TYR A 14 30.687 29.082 22.591 1.00 0.00 O ATOM 0 H TYR A 14 29.254 34.505 26.155 1.00 0.00 H new ATOM 0 HA TYR A 14 30.975 34.956 23.950 1.00 0.00 H new ATOM 0 HB2 TYR A 14 28.054 34.334 24.422 1.00 0.00 H new ATOM 0 HB3 TYR A 14 28.550 34.826 22.815 1.00 0.00 H new ATOM 0 HD1 TYR A 14 29.472 32.351 25.516 1.00 0.00 H new ATOM 0 HD2 TYR A 14 29.354 33.246 21.304 1.00 0.00 H new ATOM 0 HE1 TYR A 14 30.253 30.046 25.008 1.00 0.00 H new ATOM 0 HE2 TYR A 14 30.136 30.945 20.793 1.00 0.00 H new ATOM 0 HH TYR A 14 30.762 28.967 21.621 1.00 0.00 H new ATOM 227 N THR A 15 30.759 37.313 23.264 1.00 0.00 N ATOM 228 CA THR A 15 30.711 38.689 22.727 1.00 0.00 C ATOM 229 C THR A 15 29.901 38.803 21.425 1.00 0.00 C ATOM 230 O THR A 15 29.742 37.824 20.692 1.00 0.00 O ATOM 231 CB THR A 15 32.131 39.242 22.496 1.00 0.00 C ATOM 232 OG1 THR A 15 32.874 38.444 21.600 1.00 0.00 O ATOM 233 CG2 THR A 15 32.932 39.344 23.790 1.00 0.00 C ATOM 0 H THR A 15 31.636 36.839 23.049 1.00 0.00 H new ATOM 0 HA THR A 15 30.201 39.284 23.484 1.00 0.00 H new ATOM 0 HB THR A 15 31.980 40.236 22.075 1.00 0.00 H new ATOM 0 HG1 THR A 15 33.766 38.831 21.480 1.00 0.00 H new ATOM 0 HG21 THR A 15 33.925 39.739 23.573 1.00 0.00 H new ATOM 0 HG22 THR A 15 32.420 40.011 24.483 1.00 0.00 H new ATOM 0 HG23 THR A 15 33.025 38.355 24.239 1.00 0.00 H new ATOM 241 N CYS A 16 29.407 40.013 21.137 1.00 0.00 N ATOM 242 CA CYS A 16 28.803 40.415 19.861 1.00 0.00 C ATOM 243 C CYS A 16 29.431 41.732 19.372 1.00 0.00 C ATOM 244 O CYS A 16 29.727 42.613 20.183 1.00 0.00 O ATOM 245 CB CYS A 16 27.290 40.637 20.005 1.00 0.00 C ATOM 246 SG CYS A 16 26.257 39.232 20.493 1.00 0.00 S ATOM 0 H CYS A 16 29.418 40.773 21.818 1.00 0.00 H new ATOM 0 HA CYS A 16 28.986 39.612 19.147 1.00 0.00 H new ATOM 0 HB2 CYS A 16 27.139 41.430 20.737 1.00 0.00 H new ATOM 0 HB3 CYS A 16 26.916 41.008 19.051 1.00 0.00 H new ATOM 251 N ALA A 17 29.576 41.918 18.057 1.00 0.00 N ATOM 252 CA ALA A 17 30.013 43.183 17.461 1.00 0.00 C ATOM 253 C ALA A 17 28.857 44.197 17.347 1.00 0.00 C ATOM 254 O ALA A 17 29.062 45.399 17.546 1.00 0.00 O ATOM 255 CB ALA A 17 30.642 42.884 16.095 1.00 0.00 C ATOM 0 H ALA A 17 29.391 41.187 17.370 1.00 0.00 H new ATOM 0 HA ALA A 17 30.755 43.649 18.110 1.00 0.00 H new ATOM 0 HB1 ALA A 17 30.974 43.815 15.636 1.00 0.00 H new ATOM 0 HB2 ALA A 17 31.496 42.219 16.225 1.00 0.00 H new ATOM 0 HB3 ALA A 17 29.904 42.405 15.452 1.00 0.00 H new ATOM 261 N LYS A 18 27.648 43.719 17.033 1.00 0.00 N ATOM 262 CA LYS A 18 26.423 44.511 16.821 1.00 0.00 C ATOM 263 C LYS A 18 25.382 44.235 17.920 1.00 0.00 C ATOM 264 O LYS A 18 25.349 43.150 18.500 1.00 0.00 O ATOM 265 CB LYS A 18 25.861 44.206 15.414 1.00 0.00 C ATOM 266 CG LYS A 18 26.516 44.953 14.235 1.00 0.00 C ATOM 267 CD LYS A 18 28.015 44.684 14.043 1.00 0.00 C ATOM 268 CE LYS A 18 28.499 45.291 12.719 1.00 0.00 C ATOM 269 NZ LYS A 18 29.979 45.286 12.608 1.00 0.00 N1+ ATOM 0 H LYS A 18 27.485 42.719 16.913 1.00 0.00 H new ATOM 0 HA LYS A 18 26.666 45.572 16.882 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.955 43.135 15.234 1.00 0.00 H new ATOM 0 HB3 LYS A 18 24.796 44.437 15.415 1.00 0.00 H new ATOM 0 HG2 LYS A 18 25.994 44.680 13.318 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.371 46.024 14.378 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.577 45.110 14.874 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.203 43.610 14.049 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.072 44.731 11.887 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.133 46.314 12.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.260 45.705 11.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.387 45.842 13.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 30.328 44.308 12.661 1.00 0.00 H new ATOM 283 N LEU A 19 24.519 45.212 18.200 1.00 0.00 N ATOM 284 CA LEU A 19 23.329 45.048 19.049 1.00 0.00 C ATOM 285 C LEU A 19 22.107 44.552 18.251 1.00 0.00 C ATOM 286 O LEU A 19 21.994 44.797 17.048 1.00 0.00 O ATOM 287 CB LEU A 19 23.001 46.373 19.762 1.00 0.00 C ATOM 288 CG LEU A 19 24.093 46.905 20.705 1.00 0.00 C ATOM 289 CD1 LEU A 19 23.591 48.183 21.381 1.00 0.00 C ATOM 290 CD2 LEU A 19 24.471 45.905 21.803 1.00 0.00 C ATOM 0 H LEU A 19 24.626 46.160 17.838 1.00 0.00 H new ATOM 0 HA LEU A 19 23.560 44.284 19.791 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.797 47.131 19.006 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.084 46.240 20.335 1.00 0.00 H new ATOM 0 HG LEU A 19 24.978 47.088 20.096 1.00 0.00 H new ATOM 0 HD11 LEU A 19 24.360 48.566 22.051 1.00 0.00 H new ATOM 0 HD12 LEU A 19 23.366 48.932 20.622 1.00 0.00 H new ATOM 0 HD13 LEU A 19 22.689 47.962 21.952 1.00 0.00 H new ATOM 0 HD21 LEU A 19 25.246 46.336 22.437 1.00 0.00 H new ATOM 0 HD22 LEU A 19 23.592 45.678 22.407 1.00 0.00 H new ATOM 0 HD23 LEU A 19 24.844 44.988 21.347 1.00 0.00 H new ATOM 302 N GLY A 20 21.177 43.866 18.926 1.00 0.00 N ATOM 303 CA GLY A 20 19.894 43.413 18.360 1.00 0.00 C ATOM 304 C GLY A 20 19.977 42.191 17.433 1.00 0.00 C ATOM 305 O GLY A 20 19.014 41.429 17.345 1.00 0.00 O ATOM 0 H GLY A 20 21.295 43.603 19.904 1.00 0.00 H new ATOM 0 HA2 GLY A 20 19.216 43.179 19.181 1.00 0.00 H new ATOM 0 HA3 GLY A 20 19.449 44.239 17.805 1.00 0.00 H new ATOM 309 N ASP A 21 21.119 41.968 16.781 1.00 0.00 N ATOM 310 CA ASP A 21 21.385 40.788 15.949 1.00 0.00 C ATOM 311 C ASP A 21 21.228 39.476 16.733 1.00 0.00 C ATOM 312 O ASP A 21 21.580 39.385 17.913 1.00 0.00 O ATOM 313 CB ASP A 21 22.783 40.868 15.307 1.00 0.00 C ATOM 314 CG ASP A 21 22.875 41.864 14.148 1.00 0.00 C ATOM 315 OD1 ASP A 21 21.978 42.724 14.002 1.00 0.00 O ATOM 316 OD2 ASP A 21 23.819 41.753 13.327 1.00 0.00 O1- ATOM 0 H ASP A 21 21.905 42.617 16.816 1.00 0.00 H new ATOM 0 HA ASP A 21 20.636 40.786 15.157 1.00 0.00 H new ATOM 0 HB2 ASP A 21 23.508 41.147 16.072 1.00 0.00 H new ATOM 0 HB3 ASP A 21 23.064 39.878 14.947 1.00 0.00 H new ATOM 321 N ASN A 22 20.738 38.431 16.063 1.00 0.00 N ATOM 322 CA ASN A 22 20.341 37.173 16.700 1.00 0.00 C ATOM 323 C ASN A 22 20.757 35.884 15.974 1.00 0.00 C ATOM 324 O ASN A 22 20.864 34.868 16.649 1.00 0.00 O ATOM 325 CB ASN A 22 18.840 37.185 17.064 1.00 0.00 C ATOM 326 CG ASN A 22 17.869 37.926 16.155 1.00 0.00 C ATOM 327 OD1 ASN A 22 18.077 38.162 14.967 1.00 0.00 O ATOM 328 ND2 ASN A 22 16.751 38.325 16.711 1.00 0.00 N ATOM 0 H ASN A 22 20.604 38.434 15.052 1.00 0.00 H new ATOM 0 HA ASN A 22 20.928 37.135 17.617 1.00 0.00 H new ATOM 0 HB2 ASN A 22 18.508 36.149 17.127 1.00 0.00 H new ATOM 0 HB3 ASN A 22 18.746 37.611 18.063 1.00 0.00 H new ATOM 0 HD21 ASN A 22 16.058 38.829 16.158 1.00 0.00 H new ATOM 0 HD22 ASN A 22 16.574 38.131 17.697 1.00 0.00 H new ATOM 335 N ASP A 23 21.059 35.872 14.674 1.00 0.00 N ATOM 336 CA ASP A 23 21.398 34.629 13.953 1.00 0.00 C ATOM 337 C ASP A 23 22.563 33.845 14.595 1.00 0.00 C ATOM 338 O ASP A 23 22.446 32.636 14.811 1.00 0.00 O ATOM 339 CB ASP A 23 21.728 34.973 12.495 1.00 0.00 C ATOM 340 CG ASP A 23 22.151 33.755 11.669 1.00 0.00 C ATOM 341 OD1 ASP A 23 23.267 33.792 11.098 1.00 0.00 O ATOM 342 OD2 ASP A 23 21.338 32.814 11.491 1.00 0.00 O1- ATOM 0 H ASP A 23 21.077 36.709 14.091 1.00 0.00 H new ATOM 0 HA ASP A 23 20.529 33.973 14.007 1.00 0.00 H new ATOM 0 HB2 ASP A 23 20.856 35.434 12.031 1.00 0.00 H new ATOM 0 HB3 ASP A 23 22.528 35.713 12.475 1.00 0.00 H new ATOM 347 N TYR A 24 23.653 34.542 14.933 1.00 0.00 N ATOM 348 CA TYR A 24 24.826 34.010 15.642 1.00 0.00 C ATOM 349 C TYR A 24 24.507 33.626 17.097 1.00 0.00 C ATOM 350 O TYR A 24 24.808 32.510 17.521 1.00 0.00 O ATOM 351 CB TYR A 24 25.954 35.058 15.529 1.00 0.00 C ATOM 352 CG TYR A 24 27.024 35.072 16.605 1.00 0.00 C ATOM 353 CD1 TYR A 24 26.907 35.962 17.691 1.00 0.00 C ATOM 354 CD2 TYR A 24 28.176 34.278 16.475 1.00 0.00 C ATOM 355 CE1 TYR A 24 27.939 36.059 18.642 1.00 0.00 C ATOM 356 CE2 TYR A 24 29.212 34.369 17.425 1.00 0.00 C ATOM 357 CZ TYR A 24 29.099 35.265 18.510 1.00 0.00 C ATOM 358 OH TYR A 24 30.117 35.390 19.402 1.00 0.00 O ATOM 0 H TYR A 24 23.748 35.533 14.712 1.00 0.00 H new ATOM 0 HA TYR A 24 25.150 33.077 15.181 1.00 0.00 H new ATOM 0 HB2 TYR A 24 26.448 34.914 14.568 1.00 0.00 H new ATOM 0 HB3 TYR A 24 25.492 36.045 15.505 1.00 0.00 H new ATOM 0 HD1 TYR A 24 26.022 36.572 17.794 1.00 0.00 H new ATOM 0 HD2 TYR A 24 28.267 33.595 15.643 1.00 0.00 H new ATOM 0 HE1 TYR A 24 27.844 36.741 19.474 1.00 0.00 H new ATOM 0 HE2 TYR A 24 30.093 33.753 17.323 1.00 0.00 H new ATOM 0 HH TYR A 24 30.029 36.240 19.882 1.00 0.00 H new ATOM 368 N CYS A 25 23.858 34.509 17.858 1.00 0.00 N ATOM 369 CA CYS A 25 23.529 34.272 19.265 1.00 0.00 C ATOM 370 C CYS A 25 22.545 33.101 19.451 1.00 0.00 C ATOM 371 O CYS A 25 22.757 32.258 20.322 1.00 0.00 O ATOM 372 CB CYS A 25 23.028 35.595 19.859 1.00 0.00 C ATOM 373 SG CYS A 25 22.435 35.556 21.572 1.00 0.00 S ATOM 0 H CYS A 25 23.543 35.416 17.513 1.00 0.00 H new ATOM 0 HA CYS A 25 24.419 33.955 19.809 1.00 0.00 H new ATOM 0 HB2 CYS A 25 23.838 36.322 19.797 1.00 0.00 H new ATOM 0 HB3 CYS A 25 22.219 35.964 19.229 1.00 0.00 H new ATOM 378 N VAL A 26 21.532 32.967 18.587 1.00 0.00 N ATOM 379 CA VAL A 26 20.618 31.810 18.538 1.00 0.00 C ATOM 380 C VAL A 26 21.386 30.516 18.271 1.00 0.00 C ATOM 381 O VAL A 26 21.200 29.544 19.002 1.00 0.00 O ATOM 382 CB VAL A 26 19.524 32.017 17.466 1.00 0.00 C ATOM 383 CG1 VAL A 26 18.687 30.759 17.198 1.00 0.00 C ATOM 384 CG2 VAL A 26 18.546 33.113 17.889 1.00 0.00 C ATOM 0 H VAL A 26 21.316 33.674 17.884 1.00 0.00 H new ATOM 0 HA VAL A 26 20.135 31.727 19.512 1.00 0.00 H new ATOM 0 HB VAL A 26 20.067 32.286 16.560 1.00 0.00 H new ATOM 0 HG11 VAL A 26 17.939 30.975 16.436 1.00 0.00 H new ATOM 0 HG12 VAL A 26 19.337 29.956 16.850 1.00 0.00 H new ATOM 0 HG13 VAL A 26 18.189 30.450 18.117 1.00 0.00 H new ATOM 0 HG21 VAL A 26 17.786 33.240 17.118 1.00 0.00 H new ATOM 0 HG22 VAL A 26 18.068 32.832 18.827 1.00 0.00 H new ATOM 0 HG23 VAL A 26 19.086 34.050 18.024 1.00 0.00 H new ATOM 394 N ARG A 27 22.277 30.503 17.270 1.00 0.00 N ATOM 395 CA ARG A 27 23.091 29.347 16.887 1.00 0.00 C ATOM 396 C ARG A 27 23.989 28.863 18.026 1.00 0.00 C ATOM 397 O ARG A 27 23.962 27.690 18.378 1.00 0.00 O ATOM 398 CB ARG A 27 23.899 29.796 15.669 1.00 0.00 C ATOM 399 CG ARG A 27 24.611 28.679 14.915 1.00 0.00 C ATOM 400 CD ARG A 27 25.515 29.346 13.875 1.00 0.00 C ATOM 401 NE ARG A 27 26.770 29.823 14.489 1.00 0.00 N ATOM 402 CZ ARG A 27 27.528 30.829 14.097 1.00 0.00 C ATOM 403 NH1 ARG A 27 27.241 31.593 13.084 1.00 0.00 N1+ ATOM 404 NH2 ARG A 27 28.618 31.079 14.752 1.00 0.00 N ATOM 0 H ARG A 27 22.455 31.322 16.689 1.00 0.00 H new ATOM 0 HA ARG A 27 22.463 28.488 16.652 1.00 0.00 H new ATOM 0 HB2 ARG A 27 23.230 30.310 14.979 1.00 0.00 H new ATOM 0 HB3 ARG A 27 24.642 30.524 15.994 1.00 0.00 H new ATOM 0 HG2 ARG A 27 25.197 28.065 15.599 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.890 28.019 14.433 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.743 28.637 13.079 1.00 0.00 H new ATOM 0 HD3 ARG A 27 24.990 30.184 13.416 1.00 0.00 H new ATOM 0 HE ARG A 27 27.089 29.315 15.314 1.00 0.00 H new ATOM 0 HH11 ARG A 27 26.390 31.428 12.546 1.00 0.00 H new ATOM 0 HH12 ARG A 27 27.867 32.357 12.828 1.00 0.00 H new ATOM 0 HH21 ARG A 27 28.875 30.503 15.553 1.00 0.00 H new ATOM 0 HH22 ARG A 27 29.219 31.852 14.466 1.00 0.00 H new ATOM 418 N GLU A 28 24.754 29.758 18.643 1.00 0.00 N ATOM 419 CA GLU A 28 25.616 29.398 19.778 1.00 0.00 C ATOM 420 C GLU A 28 24.811 29.048 21.046 1.00 0.00 C ATOM 421 O GLU A 28 25.210 28.146 21.787 1.00 0.00 O ATOM 422 CB GLU A 28 26.615 30.528 20.066 1.00 0.00 C ATOM 423 CG GLU A 28 27.551 30.889 18.893 1.00 0.00 C ATOM 424 CD GLU A 28 28.419 29.731 18.380 1.00 0.00 C ATOM 425 OE1 GLU A 28 28.850 29.774 17.199 1.00 0.00 O ATOM 426 OE2 GLU A 28 28.749 28.794 19.145 1.00 0.00 O1- ATOM 0 H GLU A 28 24.799 30.742 18.380 1.00 0.00 H new ATOM 0 HA GLU A 28 26.162 28.498 19.494 1.00 0.00 H new ATOM 0 HB2 GLU A 28 26.058 31.420 20.354 1.00 0.00 H new ATOM 0 HB3 GLU A 28 27.225 30.243 20.923 1.00 0.00 H new ATOM 0 HG2 GLU A 28 26.947 31.265 18.067 1.00 0.00 H new ATOM 0 HG3 GLU A 28 28.205 31.703 19.206 1.00 0.00 H new ATOM 433 N CYS A 29 23.659 29.690 21.286 1.00 0.00 N ATOM 434 CA CYS A 29 22.780 29.375 22.416 1.00 0.00 C ATOM 435 C CYS A 29 22.156 27.975 22.277 1.00 0.00 C ATOM 436 O CYS A 29 22.257 27.155 23.192 1.00 0.00 O ATOM 437 CB CYS A 29 21.701 30.463 22.557 1.00 0.00 C ATOM 438 SG CYS A 29 20.600 30.226 23.978 1.00 0.00 S ATOM 0 H CYS A 29 23.311 30.446 20.697 1.00 0.00 H new ATOM 0 HA CYS A 29 23.380 29.360 23.326 1.00 0.00 H new ATOM 0 HB2 CYS A 29 22.188 31.434 22.645 1.00 0.00 H new ATOM 0 HB3 CYS A 29 21.103 30.488 21.646 1.00 0.00 H new ATOM 443 N ARG A 30 21.579 27.651 21.109 1.00 0.00 N ATOM 444 CA ARG A 30 20.953 26.344 20.826 1.00 0.00 C ATOM 445 C ARG A 30 21.950 25.187 20.705 1.00 0.00 C ATOM 446 O ARG A 30 21.542 24.030 20.779 1.00 0.00 O ATOM 447 CB ARG A 30 20.009 26.471 19.614 1.00 0.00 C ATOM 448 CG ARG A 30 20.705 26.350 18.246 1.00 0.00 C ATOM 449 CD ARG A 30 19.786 26.736 17.082 1.00 0.00 C ATOM 450 NE ARG A 30 18.660 25.797 16.917 1.00 0.00 N ATOM 451 CZ ARG A 30 18.361 25.062 15.862 1.00 0.00 C ATOM 452 NH1 ARG A 30 19.122 24.988 14.807 1.00 0.00 N1+ ATOM 453 NH2 ARG A 30 17.263 24.363 15.876 1.00 0.00 N ATOM 0 H ARG A 30 21.532 28.297 20.321 1.00 0.00 H new ATOM 0 HA ARG A 30 20.356 26.070 21.696 1.00 0.00 H new ATOM 0 HB2 ARG A 30 19.241 25.701 19.686 1.00 0.00 H new ATOM 0 HB3 ARG A 30 19.501 27.434 19.665 1.00 0.00 H new ATOM 0 HG2 ARG A 30 21.588 26.988 18.234 1.00 0.00 H new ATOM 0 HG3 ARG A 30 21.050 25.325 18.107 1.00 0.00 H new ATOM 0 HD2 ARG A 30 19.396 27.740 17.248 1.00 0.00 H new ATOM 0 HD3 ARG A 30 20.366 26.768 16.160 1.00 0.00 H new ATOM 0 HE ARG A 30 18.035 25.704 17.718 1.00 0.00 H new ATOM 0 HH11 ARG A 30 19.995 25.514 14.770 1.00 0.00 H new ATOM 0 HH12 ARG A 30 18.844 24.404 14.018 1.00 0.00 H new ATOM 0 HH21 ARG A 30 16.652 24.390 16.692 1.00 0.00 H new ATOM 0 HH22 ARG A 30 17.014 23.789 15.071 1.00 0.00 H new ATOM 467 N LEU A 31 23.245 25.482 20.554 1.00 0.00 N ATOM 468 CA LEU A 31 24.329 24.494 20.655 1.00 0.00 C ATOM 469 C LEU A 31 24.858 24.321 22.093 1.00 0.00 C ATOM 470 O LEU A 31 25.499 23.304 22.385 1.00 0.00 O ATOM 471 CB LEU A 31 25.454 24.876 19.675 1.00 0.00 C ATOM 472 CG LEU A 31 25.084 24.679 18.190 1.00 0.00 C ATOM 473 CD1 LEU A 31 26.144 25.331 17.298 1.00 0.00 C ATOM 474 CD2 LEU A 31 24.993 23.197 17.816 1.00 0.00 C ATOM 0 H LEU A 31 23.576 26.426 20.355 1.00 0.00 H new ATOM 0 HA LEU A 31 23.924 23.520 20.381 1.00 0.00 H new ATOM 0 HB2 LEU A 31 25.724 25.920 19.836 1.00 0.00 H new ATOM 0 HB3 LEU A 31 26.338 24.279 19.901 1.00 0.00 H new ATOM 0 HG LEU A 31 24.109 25.142 18.039 1.00 0.00 H new ATOM 0 HD11 LEU A 31 25.876 25.188 16.251 1.00 0.00 H new ATOM 0 HD12 LEU A 31 26.197 26.398 17.517 1.00 0.00 H new ATOM 0 HD13 LEU A 31 27.114 24.872 17.491 1.00 0.00 H new ATOM 0 HD21 LEU A 31 24.730 23.103 16.762 1.00 0.00 H new ATOM 0 HD22 LEU A 31 25.955 22.717 17.994 1.00 0.00 H new ATOM 0 HD23 LEU A 31 24.228 22.714 18.425 1.00 0.00 H new ATOM 486 N ARG A 32 24.591 25.270 23.004 1.00 0.00 N ATOM 487 CA ARG A 32 24.877 25.144 24.446 1.00 0.00 C ATOM 488 C ARG A 32 23.752 24.431 25.197 1.00 0.00 C ATOM 489 O ARG A 32 24.026 23.563 26.023 1.00 0.00 O ATOM 490 CB ARG A 32 25.125 26.542 25.045 1.00 0.00 C ATOM 491 CG ARG A 32 25.836 26.528 26.411 1.00 0.00 C ATOM 492 CD ARG A 32 27.201 25.822 26.403 1.00 0.00 C ATOM 493 NE ARG A 32 28.096 26.342 25.355 1.00 0.00 N ATOM 494 CZ ARG A 32 29.385 26.112 25.231 1.00 0.00 C ATOM 495 NH1 ARG A 32 30.020 25.246 25.962 1.00 0.00 N1+ ATOM 496 NH2 ARG A 32 30.069 26.769 24.349 1.00 0.00 N ATOM 0 H ARG A 32 24.163 26.162 22.757 1.00 0.00 H new ATOM 0 HA ARG A 32 25.772 24.532 24.559 1.00 0.00 H new ATOM 0 HB2 ARG A 32 25.722 27.125 24.343 1.00 0.00 H new ATOM 0 HB3 ARG A 32 24.169 27.054 25.151 1.00 0.00 H new ATOM 0 HG2 ARG A 32 25.973 27.556 26.747 1.00 0.00 H new ATOM 0 HG3 ARG A 32 25.190 26.038 27.139 1.00 0.00 H new ATOM 0 HD2 ARG A 32 27.676 25.945 27.376 1.00 0.00 H new ATOM 0 HD3 ARG A 32 27.053 24.753 26.253 1.00 0.00 H new ATOM 0 HE ARG A 32 27.671 26.945 24.650 1.00 0.00 H new ATOM 0 HH11 ARG A 32 29.518 24.710 26.669 1.00 0.00 H new ATOM 0 HH12 ARG A 32 31.021 25.102 25.829 1.00 0.00 H new ATOM 0 HH21 ARG A 32 29.608 27.459 23.756 1.00 0.00 H new ATOM 0 HH22 ARG A 32 31.069 26.596 24.247 1.00 0.00 H new ATOM 510 N TYR A 33 22.511 24.804 24.901 1.00 0.00 N ATOM 511 CA TYR A 33 21.280 24.207 25.420 1.00 0.00 C ATOM 512 C TYR A 33 20.695 23.205 24.405 1.00 0.00 C ATOM 513 O TYR A 33 21.426 22.568 23.642 1.00 0.00 O ATOM 514 CB TYR A 33 20.318 25.356 25.792 1.00 0.00 C ATOM 515 CG TYR A 33 20.821 26.225 26.928 1.00 0.00 C ATOM 516 CD1 TYR A 33 21.416 27.475 26.671 1.00 0.00 C ATOM 517 CD2 TYR A 33 20.698 25.761 28.252 1.00 0.00 C ATOM 518 CE1 TYR A 33 21.886 28.262 27.740 1.00 0.00 C ATOM 519 CE2 TYR A 33 21.160 26.549 29.322 1.00 0.00 C ATOM 520 CZ TYR A 33 21.748 27.804 29.068 1.00 0.00 C ATOM 521 OH TYR A 33 22.197 28.563 30.099 1.00 0.00 O ATOM 0 H TYR A 33 22.324 25.573 24.257 1.00 0.00 H new ATOM 0 HA TYR A 33 21.468 23.622 26.320 1.00 0.00 H new ATOM 0 HB2 TYR A 33 20.154 25.980 24.914 1.00 0.00 H new ATOM 0 HB3 TYR A 33 19.352 24.934 26.069 1.00 0.00 H new ATOM 0 HD1 TYR A 33 21.512 27.830 25.655 1.00 0.00 H new ATOM 0 HD2 TYR A 33 20.248 24.799 28.446 1.00 0.00 H new ATOM 0 HE1 TYR A 33 22.352 29.216 27.544 1.00 0.00 H new ATOM 0 HE2 TYR A 33 21.064 26.192 30.337 1.00 0.00 H new ATOM 0 HH TYR A 33 22.137 29.511 29.858 1.00 0.00 H new ATOM 531 N TYR A 34 19.378 23.030 24.418 1.00 0.00 N ATOM 532 CA TYR A 34 18.584 22.292 23.437 1.00 0.00 C ATOM 533 C TYR A 34 18.331 23.099 22.152 1.00 0.00 C ATOM 534 O TYR A 34 18.345 24.333 22.150 1.00 0.00 O ATOM 535 CB TYR A 34 17.258 21.890 24.099 1.00 0.00 C ATOM 536 CG TYR A 34 16.705 22.913 25.078 1.00 0.00 C ATOM 537 CD1 TYR A 34 16.019 24.047 24.610 1.00 0.00 C ATOM 538 CD2 TYR A 34 16.949 22.760 26.456 1.00 0.00 C ATOM 539 CE1 TYR A 34 15.541 25.007 25.518 1.00 0.00 C ATOM 540 CE2 TYR A 34 16.483 23.722 27.369 1.00 0.00 C ATOM 541 CZ TYR A 34 15.773 24.841 26.900 1.00 0.00 C ATOM 542 OH TYR A 34 15.287 25.747 27.779 1.00 0.00 O ATOM 0 H TYR A 34 18.799 23.424 25.159 1.00 0.00 H new ATOM 0 HA TYR A 34 19.143 21.408 23.130 1.00 0.00 H new ATOM 0 HB2 TYR A 34 16.516 21.714 23.320 1.00 0.00 H new ATOM 0 HB3 TYR A 34 17.400 20.945 24.623 1.00 0.00 H new ATOM 0 HD1 TYR A 34 15.859 24.181 23.550 1.00 0.00 H new ATOM 0 HD2 TYR A 34 17.496 21.900 26.813 1.00 0.00 H new ATOM 0 HE1 TYR A 34 14.998 25.869 25.159 1.00 0.00 H new ATOM 0 HE2 TYR A 34 16.670 23.602 28.426 1.00 0.00 H new ATOM 0 HH TYR A 34 14.463 26.139 27.422 1.00 0.00 H new ATOM 552 N GLN A 35 18.038 22.400 21.053 1.00 0.00 N ATOM 553 CA GLN A 35 17.862 23.005 19.723 1.00 0.00 C ATOM 554 C GLN A 35 16.684 23.998 19.614 1.00 0.00 C ATOM 555 O GLN A 35 16.716 24.875 18.749 1.00 0.00 O ATOM 556 CB GLN A 35 17.801 21.898 18.658 1.00 0.00 C ATOM 557 CG GLN A 35 16.639 20.892 18.769 1.00 0.00 C ATOM 558 CD GLN A 35 15.320 21.368 18.167 1.00 0.00 C ATOM 559 OE1 GLN A 35 15.217 22.408 17.530 1.00 0.00 O ATOM 560 NE2 GLN A 35 14.265 20.606 18.318 1.00 0.00 N ATOM 0 H GLN A 35 17.914 21.388 21.057 1.00 0.00 H new ATOM 0 HA GLN A 35 18.736 23.630 19.543 1.00 0.00 H new ATOM 0 HB2 GLN A 35 17.748 22.372 17.678 1.00 0.00 H new ATOM 0 HB3 GLN A 35 18.737 21.341 18.693 1.00 0.00 H new ATOM 0 HG2 GLN A 35 16.932 19.964 18.278 1.00 0.00 H new ATOM 0 HG3 GLN A 35 16.478 20.659 19.822 1.00 0.00 H new ATOM 0 HE21 GLN A 35 14.335 19.736 18.846 1.00 0.00 H new ATOM 0 HE22 GLN A 35 13.373 20.882 17.907 1.00 0.00 H new ATOM 569 N SER A 36 15.683 23.911 20.496 1.00 0.00 N ATOM 570 CA SER A 36 14.558 24.856 20.592 1.00 0.00 C ATOM 571 C SER A 36 14.879 26.165 21.346 1.00 0.00 C ATOM 572 O SER A 36 13.986 26.991 21.544 1.00 0.00 O ATOM 573 CB SER A 36 13.342 24.143 21.203 1.00 0.00 C ATOM 574 OG SER A 36 13.675 23.549 22.447 1.00 0.00 O ATOM 0 H SER A 36 15.629 23.160 21.184 1.00 0.00 H new ATOM 0 HA SER A 36 14.334 25.176 19.574 1.00 0.00 H new ATOM 0 HB2 SER A 36 12.529 24.856 21.342 1.00 0.00 H new ATOM 0 HB3 SER A 36 12.981 23.378 20.516 1.00 0.00 H new ATOM 0 HG SER A 36 12.885 23.102 22.818 1.00 0.00 H new ATOM 580 N ALA A 37 16.127 26.400 21.776 1.00 0.00 N ATOM 581 CA ALA A 37 16.531 27.693 22.358 1.00 0.00 C ATOM 582 C ALA A 37 16.565 28.864 21.339 1.00 0.00 C ATOM 583 O ALA A 37 16.639 28.657 20.123 1.00 0.00 O ATOM 584 CB ALA A 37 17.878 27.527 23.068 1.00 0.00 C ATOM 0 H ALA A 37 16.878 25.711 21.732 1.00 0.00 H new ATOM 0 HA ALA A 37 15.763 27.976 23.078 1.00 0.00 H new ATOM 0 HB1 ALA A 37 18.181 28.481 23.500 1.00 0.00 H new ATOM 0 HB2 ALA A 37 17.783 26.784 23.860 1.00 0.00 H new ATOM 0 HB3 ALA A 37 18.630 27.199 22.350 1.00 0.00 H new ATOM 590 N HIS A 38 16.548 30.104 21.850 1.00 0.00 N ATOM 591 CA HIS A 38 16.647 31.370 21.095 1.00 0.00 C ATOM 592 C HIS A 38 17.395 32.440 21.931 1.00 0.00 C ATOM 593 O HIS A 38 17.688 32.202 23.104 1.00 0.00 O ATOM 594 CB HIS A 38 15.230 31.809 20.661 1.00 0.00 C ATOM 595 CG HIS A 38 15.191 32.840 19.553 1.00 0.00 C ATOM 596 ND1 HIS A 38 15.369 34.215 19.710 1.00 0.00 N ATOM 597 CD2 HIS A 38 15.042 32.579 18.221 1.00 0.00 C ATOM 598 CE1 HIS A 38 15.356 34.746 18.476 1.00 0.00 C ATOM 599 NE2 HIS A 38 15.141 33.788 17.563 1.00 0.00 N ATOM 0 H HIS A 38 16.460 30.263 22.854 1.00 0.00 H new ATOM 0 HA HIS A 38 17.237 31.232 20.189 1.00 0.00 H new ATOM 0 HB2 HIS A 38 14.676 30.928 20.337 1.00 0.00 H new ATOM 0 HB3 HIS A 38 14.709 32.211 21.530 1.00 0.00 H new ATOM 0 HD2 HIS A 38 14.878 31.612 17.769 1.00 0.00 H new ATOM 0 HE1 HIS A 38 15.498 35.793 18.252 1.00 0.00 H new ATOM 0 HE2 HIS A 38 15.064 33.929 16.556 1.00 0.00 H new ATOM 607 N GLY A 39 17.741 33.597 21.356 1.00 0.00 N ATOM 608 CA GLY A 39 18.461 34.689 22.030 1.00 0.00 C ATOM 609 C GLY A 39 18.777 35.884 21.117 1.00 0.00 C ATOM 610 O GLY A 39 18.514 35.826 19.918 1.00 0.00 O ATOM 0 H GLY A 39 17.523 33.808 20.382 1.00 0.00 H new ATOM 0 HA2 GLY A 39 17.866 35.037 22.874 1.00 0.00 H new ATOM 0 HA3 GLY A 39 19.394 34.299 22.437 1.00 0.00 H new ATOM 614 N TYR A 40 19.359 36.961 21.661 1.00 0.00 N ATOM 615 CA TYR A 40 19.872 38.107 20.884 1.00 0.00 C ATOM 616 C TYR A 40 21.041 38.839 21.561 1.00 0.00 C ATOM 617 O TYR A 40 21.350 38.619 22.731 1.00 0.00 O ATOM 618 CB TYR A 40 18.748 39.098 20.538 1.00 0.00 C ATOM 619 CG TYR A 40 18.154 39.904 21.684 1.00 0.00 C ATOM 620 CD1 TYR A 40 18.548 41.244 21.879 1.00 0.00 C ATOM 621 CD2 TYR A 40 17.163 39.344 22.515 1.00 0.00 C ATOM 622 CE1 TYR A 40 17.965 42.017 22.901 1.00 0.00 C ATOM 623 CE2 TYR A 40 16.574 40.115 23.539 1.00 0.00 C ATOM 624 CZ TYR A 40 16.977 41.455 23.738 1.00 0.00 C ATOM 625 OH TYR A 40 16.401 42.212 24.712 1.00 0.00 O ATOM 0 H TYR A 40 19.491 37.066 22.667 1.00 0.00 H new ATOM 0 HA TYR A 40 20.266 37.679 19.962 1.00 0.00 H new ATOM 0 HB2 TYR A 40 19.132 39.798 19.796 1.00 0.00 H new ATOM 0 HB3 TYR A 40 17.941 38.541 20.063 1.00 0.00 H new ATOM 0 HD1 TYR A 40 19.302 41.680 21.240 1.00 0.00 H new ATOM 0 HD2 TYR A 40 16.853 38.320 22.367 1.00 0.00 H new ATOM 0 HE1 TYR A 40 18.274 43.042 23.045 1.00 0.00 H new ATOM 0 HE2 TYR A 40 15.814 39.681 24.172 1.00 0.00 H new ATOM 0 HH TYR A 40 15.741 41.674 25.197 1.00 0.00 H new ATOM 635 N CYS A 41 21.711 39.710 20.807 1.00 0.00 N ATOM 636 CA CYS A 41 22.832 40.517 21.291 1.00 0.00 C ATOM 637 C CYS A 41 22.380 41.741 22.122 1.00 0.00 C ATOM 638 O CYS A 41 21.717 42.660 21.621 1.00 0.00 O ATOM 639 CB CYS A 41 23.718 40.906 20.104 1.00 0.00 C ATOM 640 SG CYS A 41 24.600 39.514 19.337 1.00 0.00 S ATOM 0 H CYS A 41 21.487 39.878 19.826 1.00 0.00 H new ATOM 0 HA CYS A 41 23.417 39.914 21.985 1.00 0.00 H new ATOM 0 HB2 CYS A 41 23.100 41.389 19.348 1.00 0.00 H new ATOM 0 HB3 CYS A 41 24.448 41.643 20.438 1.00 0.00 H new ATOM 645 N TYR A 42 22.798 41.767 23.390 1.00 0.00 N ATOM 646 CA TYR A 42 22.451 42.735 24.436 1.00 0.00 C ATOM 647 C TYR A 42 23.692 43.068 25.287 1.00 0.00 C ATOM 648 O TYR A 42 24.456 42.172 25.649 1.00 0.00 O ATOM 649 CB TYR A 42 21.302 42.145 25.272 1.00 0.00 C ATOM 650 CG TYR A 42 20.878 42.963 26.478 1.00 0.00 C ATOM 651 CD1 TYR A 42 21.503 42.745 27.721 1.00 0.00 C ATOM 652 CD2 TYR A 42 19.850 43.921 26.370 1.00 0.00 C ATOM 653 CE1 TYR A 42 21.115 43.495 28.847 1.00 0.00 C ATOM 654 CE2 TYR A 42 19.449 44.665 27.499 1.00 0.00 C ATOM 655 CZ TYR A 42 20.091 44.458 28.741 1.00 0.00 C ATOM 656 OH TYR A 42 19.751 45.189 29.836 1.00 0.00 O ATOM 0 H TYR A 42 23.439 41.055 23.741 1.00 0.00 H new ATOM 0 HA TYR A 42 22.115 43.676 24.001 1.00 0.00 H new ATOM 0 HB2 TYR A 42 20.436 42.013 24.623 1.00 0.00 H new ATOM 0 HB3 TYR A 42 21.598 41.154 25.615 1.00 0.00 H new ATOM 0 HD1 TYR A 42 22.281 42.001 27.810 1.00 0.00 H new ATOM 0 HD2 TYR A 42 19.367 44.086 25.418 1.00 0.00 H new ATOM 0 HE1 TYR A 42 21.604 43.332 29.796 1.00 0.00 H new ATOM 0 HE2 TYR A 42 18.654 45.391 27.415 1.00 0.00 H new ATOM 0 HH TYR A 42 19.030 45.811 29.603 1.00 0.00 H new ATOM 666 N ALA A 43 23.941 44.356 25.555 1.00 0.00 N ATOM 667 CA ALA A 43 25.164 44.862 26.198 1.00 0.00 C ATOM 668 C ALA A 43 26.469 44.380 25.507 1.00 0.00 C ATOM 669 O ALA A 43 27.462 44.041 26.162 1.00 0.00 O ATOM 670 CB ALA A 43 25.091 44.599 27.712 1.00 0.00 C ATOM 0 H ALA A 43 23.279 45.097 25.325 1.00 0.00 H new ATOM 0 HA ALA A 43 25.214 45.943 26.064 1.00 0.00 H new ATOM 0 HB1 ALA A 43 25.996 44.973 28.190 1.00 0.00 H new ATOM 0 HB2 ALA A 43 24.223 45.110 28.129 1.00 0.00 H new ATOM 0 HB3 ALA A 43 25.002 43.528 27.891 1.00 0.00 H new ATOM 676 N PHE A 44 26.438 44.308 24.167 1.00 0.00 N ATOM 677 CA PHE A 44 27.501 43.801 23.277 1.00 0.00 C ATOM 678 C PHE A 44 27.967 42.360 23.587 1.00 0.00 C ATOM 679 O PHE A 44 29.118 41.985 23.342 1.00 0.00 O ATOM 680 CB PHE A 44 28.632 44.834 23.128 1.00 0.00 C ATOM 681 CG PHE A 44 28.182 46.165 22.551 1.00 0.00 C ATOM 682 CD1 PHE A 44 28.167 46.360 21.156 1.00 0.00 C ATOM 683 CD2 PHE A 44 27.749 47.202 23.401 1.00 0.00 C ATOM 684 CE1 PHE A 44 27.722 47.581 20.617 1.00 0.00 C ATOM 685 CE2 PHE A 44 27.291 48.417 22.862 1.00 0.00 C ATOM 686 CZ PHE A 44 27.277 48.607 21.469 1.00 0.00 C ATOM 0 H PHE A 44 25.622 44.621 23.641 1.00 0.00 H new ATOM 0 HA PHE A 44 27.058 43.685 22.288 1.00 0.00 H new ATOM 0 HB2 PHE A 44 29.083 45.007 24.105 1.00 0.00 H new ATOM 0 HB3 PHE A 44 29.409 44.417 22.488 1.00 0.00 H new ATOM 0 HD1 PHE A 44 28.498 45.570 20.498 1.00 0.00 H new ATOM 0 HD2 PHE A 44 27.769 47.063 24.472 1.00 0.00 H new ATOM 0 HE1 PHE A 44 27.722 47.730 19.547 1.00 0.00 H new ATOM 0 HE2 PHE A 44 26.950 49.204 23.518 1.00 0.00 H new ATOM 0 HZ PHE A 44 26.925 49.540 21.054 1.00 0.00 H new ATOM 696 N ALA A 45 27.053 41.533 24.097 1.00 0.00 N ATOM 697 CA ALA A 45 27.226 40.105 24.352 1.00 0.00 C ATOM 698 C ALA A 45 25.922 39.341 24.046 1.00 0.00 C ATOM 699 O ALA A 45 24.849 39.937 23.980 1.00 0.00 O ATOM 700 CB ALA A 45 27.692 39.936 25.804 1.00 0.00 C ATOM 0 H ALA A 45 26.123 41.861 24.357 1.00 0.00 H new ATOM 0 HA ALA A 45 27.983 39.678 23.694 1.00 0.00 H new ATOM 0 HB1 ALA A 45 27.829 38.877 26.021 1.00 0.00 H new ATOM 0 HB2 ALA A 45 28.637 40.461 25.946 1.00 0.00 H new ATOM 0 HB3 ALA A 45 26.942 40.350 26.477 1.00 0.00 H new ATOM 706 N CYS A 46 25.983 38.029 23.833 1.00 0.00 N ATOM 707 CA CYS A 46 24.782 37.222 23.597 1.00 0.00 C ATOM 708 C CYS A 46 23.942 37.059 24.883 1.00 0.00 C ATOM 709 O CYS A 46 24.472 37.061 25.998 1.00 0.00 O ATOM 710 CB CYS A 46 25.198 35.894 22.952 1.00 0.00 C ATOM 711 SG CYS A 46 23.893 34.660 22.679 1.00 0.00 S ATOM 0 H CYS A 46 26.853 37.498 23.818 1.00 0.00 H new ATOM 0 HA CYS A 46 24.118 37.734 22.901 1.00 0.00 H new ATOM 0 HB2 CYS A 46 25.660 36.116 21.990 1.00 0.00 H new ATOM 0 HB3 CYS A 46 25.967 35.440 23.578 1.00 0.00 H new ATOM 716 N TRP A 47 22.623 36.930 24.728 1.00 0.00 N ATOM 717 CA TRP A 47 21.651 36.748 25.806 1.00 0.00 C ATOM 718 C TRP A 47 20.551 35.779 25.346 1.00 0.00 C ATOM 719 O TRP A 47 19.798 36.083 24.418 1.00 0.00 O ATOM 720 CB TRP A 47 21.100 38.130 26.194 1.00 0.00 C ATOM 721 CG TRP A 47 20.272 38.171 27.439 1.00 0.00 C ATOM 722 CD1 TRP A 47 18.945 38.421 27.505 1.00 0.00 C ATOM 723 CD2 TRP A 47 20.713 37.979 28.818 1.00 0.00 C ATOM 724 NE1 TRP A 47 18.540 38.405 28.827 1.00 0.00 N ATOM 725 CE2 TRP A 47 19.576 38.083 29.672 1.00 0.00 C ATOM 726 CE3 TRP A 47 21.958 37.738 29.436 1.00 0.00 C ATOM 727 CZ2 TRP A 47 19.654 37.891 31.058 1.00 0.00 C ATOM 728 CZ3 TRP A 47 22.050 37.557 30.829 1.00 0.00 C ATOM 729 CH2 TRP A 47 20.900 37.597 31.635 1.00 0.00 C ATOM 0 H TRP A 47 22.185 36.951 23.807 1.00 0.00 H new ATOM 0 HA TRP A 47 22.113 36.306 26.689 1.00 0.00 H new ATOM 0 HB2 TRP A 47 21.939 38.815 26.315 1.00 0.00 H new ATOM 0 HB3 TRP A 47 20.498 38.506 25.367 1.00 0.00 H new ATOM 0 HD1 TRP A 47 18.302 38.605 26.657 1.00 0.00 H new ATOM 0 HE1 TRP A 47 17.590 38.607 29.137 1.00 0.00 H new ATOM 0 HE3 TRP A 47 22.852 37.692 28.832 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 18.769 37.968 31.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 23.015 37.386 31.283 1.00 0.00 H new ATOM 0 HH2 TRP A 47 20.974 37.402 32.695 1.00 0.00 H new ATOM 740 N CYS A 48 20.490 34.586 25.942 1.00 0.00 N ATOM 741 CA CYS A 48 19.489 33.568 25.622 1.00 0.00 C ATOM 742 C CYS A 48 18.118 33.922 26.225 1.00 0.00 C ATOM 743 O CYS A 48 18.042 34.468 27.329 1.00 0.00 O ATOM 744 CB CYS A 48 19.934 32.214 26.176 1.00 0.00 C ATOM 745 SG CYS A 48 21.385 31.394 25.457 1.00 0.00 S ATOM 0 H CYS A 48 21.143 34.297 26.670 1.00 0.00 H new ATOM 0 HA CYS A 48 19.395 33.523 24.537 1.00 0.00 H new ATOM 0 HB2 CYS A 48 20.125 32.343 27.241 1.00 0.00 H new ATOM 0 HB3 CYS A 48 19.091 31.529 26.083 1.00 0.00 H new ATOM 750 N THR A 49 17.030 33.536 25.557 1.00 0.00 N ATOM 751 CA THR A 49 15.653 33.862 25.968 1.00 0.00 C ATOM 752 C THR A 49 14.746 32.631 26.002 1.00 0.00 C ATOM 753 O THR A 49 14.975 31.647 25.295 1.00 0.00 O ATOM 754 CB THR A 49 15.044 34.985 25.101 1.00 0.00 C ATOM 755 OG1 THR A 49 14.845 34.582 23.762 1.00 0.00 O ATOM 756 CG2 THR A 49 15.885 36.263 25.057 1.00 0.00 C ATOM 0 H THR A 49 17.075 32.980 24.703 1.00 0.00 H new ATOM 0 HA THR A 49 15.719 34.235 26.990 1.00 0.00 H new ATOM 0 HB THR A 49 14.094 35.195 25.592 1.00 0.00 H new ATOM 0 HG1 THR A 49 13.937 34.228 23.658 1.00 0.00 H new ATOM 0 HG21 THR A 49 15.390 37.003 24.428 1.00 0.00 H new ATOM 0 HG22 THR A 49 15.996 36.660 26.066 1.00 0.00 H new ATOM 0 HG23 THR A 49 16.869 36.037 24.646 1.00 0.00 H new ATOM 764 N HIS A 50 13.691 32.697 26.824 1.00 0.00 N ATOM 765 CA HIS A 50 12.629 31.680 26.945 1.00 0.00 C ATOM 766 C HIS A 50 13.086 30.305 27.481 1.00 0.00 C ATOM 767 O HIS A 50 12.381 29.310 27.282 1.00 0.00 O ATOM 768 CB HIS A 50 11.824 31.551 25.632 1.00 0.00 C ATOM 769 CG HIS A 50 11.342 32.850 25.043 1.00 0.00 C ATOM 770 ND1 HIS A 50 12.098 33.714 24.247 1.00 0.00 N ATOM 771 CD2 HIS A 50 10.097 33.379 25.200 1.00 0.00 C ATOM 772 CE1 HIS A 50 11.289 34.743 23.947 1.00 0.00 C ATOM 773 NE2 HIS A 50 10.077 34.558 24.492 1.00 0.00 N ATOM 0 H HIS A 50 13.545 33.490 27.449 1.00 0.00 H new ATOM 0 HA HIS A 50 11.969 32.059 27.725 1.00 0.00 H new ATOM 0 HB2 HIS A 50 12.444 31.044 24.893 1.00 0.00 H new ATOM 0 HB3 HIS A 50 10.960 30.912 25.816 1.00 0.00 H new ATOM 0 HD2 HIS A 50 9.283 32.955 25.770 1.00 0.00 H new ATOM 0 HE1 HIS A 50 11.574 35.598 23.352 1.00 0.00 H new ATOM 0 HE2 HIS A 50 9.278 35.184 24.397 1.00 0.00 H new ATOM 781 N LEU A 51 14.250 30.220 28.135 1.00 0.00 N ATOM 782 CA LEU A 51 14.851 28.970 28.624 1.00 0.00 C ATOM 783 C LEU A 51 14.163 28.410 29.885 1.00 0.00 C ATOM 784 O LEU A 51 13.375 29.097 30.541 1.00 0.00 O ATOM 785 CB LEU A 51 16.353 29.156 28.916 1.00 0.00 C ATOM 786 CG LEU A 51 17.232 29.765 27.810 1.00 0.00 C ATOM 787 CD1 LEU A 51 18.676 29.750 28.316 1.00 0.00 C ATOM 788 CD2 LEU A 51 17.178 28.991 26.495 1.00 0.00 C ATOM 0 H LEU A 51 14.817 31.041 28.346 1.00 0.00 H new ATOM 0 HA LEU A 51 14.709 28.247 27.821 1.00 0.00 H new ATOM 0 HB2 LEU A 51 16.446 29.785 29.801 1.00 0.00 H new ATOM 0 HB3 LEU A 51 16.767 28.181 29.173 1.00 0.00 H new ATOM 0 HG LEU A 51 16.861 30.769 27.603 1.00 0.00 H new ATOM 0 HD11 LEU A 51 19.332 30.176 27.557 1.00 0.00 H new ATOM 0 HD12 LEU A 51 18.748 30.340 29.230 1.00 0.00 H new ATOM 0 HD13 LEU A 51 18.978 28.723 28.523 1.00 0.00 H new ATOM 0 HD21 LEU A 51 17.821 29.476 25.761 1.00 0.00 H new ATOM 0 HD22 LEU A 51 17.521 27.970 26.660 1.00 0.00 H new ATOM 0 HD23 LEU A 51 16.153 28.974 26.125 1.00 0.00 H new ATOM 800 N TYR A 52 14.494 27.164 30.241 1.00 0.00 N ATOM 801 CA TYR A 52 14.136 26.536 31.518 1.00 0.00 C ATOM 802 C TYR A 52 14.868 27.120 32.734 1.00 0.00 C ATOM 803 O TYR A 52 15.887 27.805 32.623 1.00 0.00 O ATOM 804 CB TYR A 52 14.334 25.009 31.469 1.00 0.00 C ATOM 805 CG TYR A 52 15.709 24.382 31.255 1.00 0.00 C ATOM 806 CD1 TYR A 52 16.872 25.124 30.949 1.00 0.00 C ATOM 807 CD2 TYR A 52 15.788 22.977 31.325 1.00 0.00 C ATOM 808 CE1 TYR A 52 18.086 24.456 30.687 1.00 0.00 C ATOM 809 CE2 TYR A 52 16.997 22.307 31.063 1.00 0.00 C ATOM 810 CZ TYR A 52 18.150 23.046 30.729 1.00 0.00 C ATOM 811 OH TYR A 52 19.312 22.401 30.452 1.00 0.00 O ATOM 0 H TYR A 52 15.033 26.548 29.633 1.00 0.00 H new ATOM 0 HA TYR A 52 13.079 26.763 31.655 1.00 0.00 H new ATOM 0 HB2 TYR A 52 13.949 24.611 32.408 1.00 0.00 H new ATOM 0 HB3 TYR A 52 13.689 24.633 30.675 1.00 0.00 H new ATOM 0 HD1 TYR A 52 16.831 26.203 30.916 1.00 0.00 H new ATOM 0 HD2 TYR A 52 14.908 22.406 31.583 1.00 0.00 H new ATOM 0 HE1 TYR A 52 18.973 25.027 30.453 1.00 0.00 H new ATOM 0 HE2 TYR A 52 17.042 21.229 31.118 1.00 0.00 H new ATOM 0 HH TYR A 52 19.176 21.434 30.529 1.00 0.00 H new ATOM 821 N GLU A 53 14.385 26.766 33.924 1.00 0.00 N ATOM 822 CA GLU A 53 14.923 27.213 35.208 1.00 0.00 C ATOM 823 C GLU A 53 16.387 26.795 35.436 1.00 0.00 C ATOM 824 O GLU A 53 17.072 27.405 36.260 1.00 0.00 O ATOM 825 CB GLU A 53 13.992 26.748 36.343 1.00 0.00 C ATOM 826 CG GLU A 53 14.057 25.266 36.751 1.00 0.00 C ATOM 827 CD GLU A 53 13.570 24.228 35.730 1.00 0.00 C ATOM 828 OE1 GLU A 53 14.067 23.077 35.795 1.00 0.00 O ATOM 829 OE2 GLU A 53 12.651 24.506 34.919 1.00 0.00 O1- ATOM 0 H GLU A 53 13.585 26.142 34.024 1.00 0.00 H new ATOM 0 HA GLU A 53 14.950 28.303 35.199 1.00 0.00 H new ATOM 0 HB2 GLU A 53 14.210 27.350 37.225 1.00 0.00 H new ATOM 0 HB3 GLU A 53 12.966 26.972 36.050 1.00 0.00 H new ATOM 0 HG2 GLU A 53 15.091 25.031 37.002 1.00 0.00 H new ATOM 0 HG3 GLU A 53 13.472 25.142 37.662 1.00 0.00 H new ATOM 836 N GLN A 54 16.898 25.809 34.685 1.00 0.00 N ATOM 837 CA GLN A 54 18.298 25.356 34.776 1.00 0.00 C ATOM 838 C GLN A 54 19.301 26.243 34.002 1.00 0.00 C ATOM 839 O GLN A 54 20.494 25.941 33.984 1.00 0.00 O ATOM 840 CB GLN A 54 18.420 23.882 34.345 1.00 0.00 C ATOM 841 CG GLN A 54 17.459 22.914 35.053 1.00 0.00 C ATOM 842 CD GLN A 54 17.635 22.869 36.570 1.00 0.00 C ATOM 843 OE1 GLN A 54 18.743 22.904 37.096 1.00 0.00 O ATOM 844 NE2 GLN A 54 16.559 22.777 37.315 1.00 0.00 N ATOM 0 H GLN A 54 16.350 25.299 33.992 1.00 0.00 H new ATOM 0 HA GLN A 54 18.575 25.451 35.826 1.00 0.00 H new ATOM 0 HB2 GLN A 54 18.249 23.818 33.270 1.00 0.00 H new ATOM 0 HB3 GLN A 54 19.443 23.550 34.525 1.00 0.00 H new ATOM 0 HG2 GLN A 54 16.433 23.203 34.824 1.00 0.00 H new ATOM 0 HG3 GLN A 54 17.605 21.912 34.650 1.00 0.00 H new ATOM 0 HE21 GLN A 54 15.638 22.748 36.879 1.00 0.00 H new ATOM 0 HE22 GLN A 54 16.644 22.735 38.331 1.00 0.00 H new ATOM 853 N ALA A 55 18.863 27.329 33.353 1.00 0.00 N ATOM 854 CA ALA A 55 19.751 28.243 32.626 1.00 0.00 C ATOM 855 C ALA A 55 20.756 28.983 33.536 1.00 0.00 C ATOM 856 O ALA A 55 20.423 29.372 34.658 1.00 0.00 O ATOM 857 CB ALA A 55 18.895 29.230 31.832 1.00 0.00 C ATOM 0 H ALA A 55 17.880 27.599 33.318 1.00 0.00 H new ATOM 0 HA ALA A 55 20.364 27.645 31.952 1.00 0.00 H new ATOM 0 HB1 ALA A 55 19.543 29.916 31.286 1.00 0.00 H new ATOM 0 HB2 ALA A 55 18.269 28.683 31.127 1.00 0.00 H new ATOM 0 HB3 ALA A 55 18.262 29.795 32.516 1.00 0.00 H new ATOM 863 N VAL A 56 21.977 29.200 33.037 1.00 0.00 N ATOM 864 CA VAL A 56 23.046 29.982 33.697 1.00 0.00 C ATOM 865 C VAL A 56 22.771 31.489 33.587 1.00 0.00 C ATOM 866 O VAL A 56 22.212 31.949 32.591 1.00 0.00 O ATOM 867 CB VAL A 56 24.423 29.609 33.102 1.00 0.00 C ATOM 868 CG1 VAL A 56 25.586 30.482 33.597 1.00 0.00 C ATOM 869 CG2 VAL A 56 24.775 28.151 33.433 1.00 0.00 C ATOM 0 H VAL A 56 22.265 28.827 32.133 1.00 0.00 H new ATOM 0 HA VAL A 56 23.058 29.733 34.758 1.00 0.00 H new ATOM 0 HB VAL A 56 24.312 29.771 32.030 1.00 0.00 H new ATOM 0 HG11 VAL A 56 26.514 30.151 33.130 1.00 0.00 H new ATOM 0 HG12 VAL A 56 25.398 31.523 33.333 1.00 0.00 H new ATOM 0 HG13 VAL A 56 25.673 30.392 34.680 1.00 0.00 H new ATOM 0 HG21 VAL A 56 25.748 27.906 33.006 1.00 0.00 H new ATOM 0 HG22 VAL A 56 24.810 28.022 34.515 1.00 0.00 H new ATOM 0 HG23 VAL A 56 24.017 27.489 33.013 1.00 0.00 H new ATOM 879 N VAL A 57 23.170 32.275 34.593 1.00 0.00 N ATOM 880 CA VAL A 57 22.912 33.730 34.671 1.00 0.00 C ATOM 881 C VAL A 57 24.181 34.549 34.992 1.00 0.00 C ATOM 882 O VAL A 57 25.284 34.003 34.969 1.00 0.00 O ATOM 883 CB VAL A 57 21.738 34.035 35.624 1.00 0.00 C ATOM 884 CG1 VAL A 57 20.476 33.233 35.286 1.00 0.00 C ATOM 885 CG2 VAL A 57 22.083 33.821 37.104 1.00 0.00 C ATOM 0 H VAL A 57 23.691 31.918 35.394 1.00 0.00 H new ATOM 0 HA VAL A 57 22.610 34.058 33.677 1.00 0.00 H new ATOM 0 HB VAL A 57 21.538 35.095 35.469 1.00 0.00 H new ATOM 0 HG11 VAL A 57 19.683 33.488 35.989 1.00 0.00 H new ATOM 0 HG12 VAL A 57 20.153 33.472 34.273 1.00 0.00 H new ATOM 0 HG13 VAL A 57 20.693 32.167 35.355 1.00 0.00 H new ATOM 0 HG21 VAL A 57 21.213 34.054 37.718 1.00 0.00 H new ATOM 0 HG22 VAL A 57 22.372 32.782 37.264 1.00 0.00 H new ATOM 0 HG23 VAL A 57 22.909 34.475 37.383 1.00 0.00 H new ATOM 895 N TRP A 58 24.016 35.855 35.248 1.00 0.00 N ATOM 896 CA TRP A 58 25.046 36.900 35.423 1.00 0.00 C ATOM 897 C TRP A 58 26.334 36.469 36.161 1.00 0.00 C ATOM 898 O TRP A 58 26.225 35.724 37.139 1.00 0.00 O ATOM 899 CB TRP A 58 24.399 38.075 36.181 1.00 0.00 C ATOM 900 CG TRP A 58 23.173 38.645 35.543 1.00 0.00 C ATOM 901 CD1 TRP A 58 23.168 39.543 34.532 1.00 0.00 C ATOM 902 CD2 TRP A 58 21.774 38.306 35.789 1.00 0.00 C ATOM 903 NE1 TRP A 58 21.870 39.756 34.114 1.00 0.00 N ATOM 904 CE2 TRP A 58 20.971 39.004 34.838 1.00 0.00 C ATOM 905 CE3 TRP A 58 21.103 37.461 36.698 1.00 0.00 C ATOM 906 CZ2 TRP A 58 19.584 38.817 34.752 1.00 0.00 C ATOM 907 CZ3 TRP A 58 19.708 37.277 36.629 1.00 0.00 C ATOM 908 CH2 TRP A 58 18.950 37.937 35.647 1.00 0.00 C ATOM 0 H TRP A 58 23.079 36.245 35.347 1.00 0.00 H new ATOM 0 HA TRP A 58 25.381 37.163 34.420 1.00 0.00 H new ATOM 0 HB2 TRP A 58 24.144 37.741 37.187 1.00 0.00 H new ATOM 0 HB3 TRP A 58 25.138 38.870 36.286 1.00 0.00 H new ATOM 0 HD1 TRP A 58 24.044 40.019 34.116 1.00 0.00 H new ATOM 0 HE1 TRP A 58 21.608 40.392 33.361 1.00 0.00 H new ATOM 0 HE3 TRP A 58 21.669 36.946 37.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 19.008 39.344 34.006 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 19.218 36.624 37.336 1.00 0.00 H new ATOM 0 HH2 TRP A 58 17.885 37.769 35.580 1.00 0.00 H new ATOM 919 N PRO A 59 27.521 36.978 35.745 1.00 0.00 N ATOM 920 CA PRO A 59 28.840 36.741 36.338 1.00 0.00 C ATOM 921 C PRO A 59 29.071 35.377 37.005 1.00 0.00 C ATOM 922 O PRO A 59 28.814 35.175 38.192 1.00 0.00 O ATOM 923 CB PRO A 59 29.072 37.981 37.199 1.00 0.00 C ATOM 924 CG PRO A 59 28.396 39.081 36.357 1.00 0.00 C ATOM 925 CD PRO A 59 27.678 38.332 35.225 1.00 0.00 C ATOM 0 HA PRO A 59 29.610 36.631 35.574 1.00 0.00 H new ATOM 0 HB2 PRO A 59 28.618 37.884 38.185 1.00 0.00 H new ATOM 0 HB3 PRO A 59 30.133 38.179 37.354 1.00 0.00 H new ATOM 0 HG2 PRO A 59 27.692 39.659 36.956 1.00 0.00 H new ATOM 0 HG3 PRO A 59 29.131 39.783 35.962 1.00 0.00 H new ATOM 0 HD2 PRO A 59 26.714 38.786 34.994 1.00 0.00 H new ATOM 0 HD3 PRO A 59 28.263 38.342 34.305 1.00 0.00 H new ATOM 933 N LEU A 60 29.583 34.437 36.206 1.00 0.00 N ATOM 934 CA LEU A 60 29.730 33.021 36.541 1.00 0.00 C ATOM 935 C LEU A 60 30.558 32.806 37.833 1.00 0.00 C ATOM 936 O LEU A 60 31.754 33.114 37.829 1.00 0.00 O ATOM 937 CB LEU A 60 30.398 32.329 35.334 1.00 0.00 C ATOM 938 CG LEU A 60 30.445 30.796 35.425 1.00 0.00 C ATOM 939 CD1 LEU A 60 29.089 30.167 35.108 1.00 0.00 C ATOM 940 CD2 LEU A 60 31.476 30.252 34.438 1.00 0.00 C ATOM 0 H LEU A 60 29.920 34.653 35.268 1.00 0.00 H new ATOM 0 HA LEU A 60 28.749 32.590 36.742 1.00 0.00 H new ATOM 0 HB2 LEU A 60 29.862 32.610 34.427 1.00 0.00 H new ATOM 0 HB3 LEU A 60 31.416 32.706 35.233 1.00 0.00 H new ATOM 0 HG LEU A 60 30.717 30.538 36.448 1.00 0.00 H new ATOM 0 HD11 LEU A 60 29.165 29.082 35.183 1.00 0.00 H new ATOM 0 HD12 LEU A 60 28.345 30.529 35.818 1.00 0.00 H new ATOM 0 HD13 LEU A 60 28.789 30.440 34.097 1.00 0.00 H new ATOM 0 HD21 LEU A 60 31.506 29.165 34.506 1.00 0.00 H new ATOM 0 HD22 LEU A 60 31.200 30.545 33.425 1.00 0.00 H new ATOM 0 HD23 LEU A 60 32.459 30.658 34.678 1.00 0.00 H new ATOM 952 N PRO A 61 29.992 32.230 38.913 1.00 0.00 N ATOM 953 CA PRO A 61 30.718 31.998 40.168 1.00 0.00 C ATOM 954 C PRO A 61 31.737 30.844 40.086 1.00 0.00 C ATOM 955 O PRO A 61 32.561 30.674 40.983 1.00 0.00 O ATOM 956 CB PRO A 61 29.624 31.710 41.203 1.00 0.00 C ATOM 957 CG PRO A 61 28.514 31.060 40.377 1.00 0.00 C ATOM 958 CD PRO A 61 28.601 31.811 39.050 1.00 0.00 C ATOM 0 HA PRO A 61 31.327 32.864 40.427 1.00 0.00 H new ATOM 0 HB2 PRO A 61 29.981 31.045 41.990 1.00 0.00 H new ATOM 0 HB3 PRO A 61 29.281 32.623 41.689 1.00 0.00 H new ATOM 0 HG2 PRO A 61 28.678 29.990 40.249 1.00 0.00 H new ATOM 0 HG3 PRO A 61 27.537 31.179 40.846 1.00 0.00 H new ATOM 0 HD2 PRO A 61 28.303 31.171 38.220 1.00 0.00 H new ATOM 0 HD3 PRO A 61 27.932 32.672 39.045 1.00 0.00 H new ATOM 966 N ASN A 62 31.676 30.026 39.032 1.00 0.00 N ATOM 967 CA ASN A 62 32.484 28.815 38.855 1.00 0.00 C ATOM 968 C ASN A 62 33.933 29.096 38.428 1.00 0.00 C ATOM 969 O ASN A 62 34.855 28.384 38.825 1.00 0.00 O ATOM 970 CB ASN A 62 31.794 27.941 37.797 1.00 0.00 C ATOM 971 CG ASN A 62 30.352 27.628 38.152 1.00 0.00 C ATOM 972 OD1 ASN A 62 29.456 28.430 37.926 1.00 0.00 O ATOM 973 ND2 ASN A 62 30.091 26.492 38.744 1.00 0.00 N ATOM 0 H ASN A 62 31.041 30.194 38.251 1.00 0.00 H new ATOM 0 HA ASN A 62 32.549 28.313 39.820 1.00 0.00 H new ATOM 0 HB2 ASN A 62 31.825 28.450 36.834 1.00 0.00 H new ATOM 0 HB3 ASN A 62 32.347 27.009 37.683 1.00 0.00 H new ATOM 0 HD21 ASN A 62 29.135 26.269 39.021 1.00 0.00 H new ATOM 0 HD22 ASN A 62 30.843 25.829 38.929 1.00 0.00 H new ATOM 980 N LYS A 63 34.123 30.118 37.588 1.00 0.00 N ATOM 981 CA LYS A 63 35.414 30.523 37.010 1.00 0.00 C ATOM 982 C LYS A 63 35.403 32.028 36.716 1.00 0.00 C ATOM 983 O LYS A 63 34.460 32.507 36.087 1.00 0.00 O ATOM 984 CB LYS A 63 35.650 29.704 35.722 1.00 0.00 C ATOM 985 CG LYS A 63 37.132 29.557 35.336 1.00 0.00 C ATOM 986 CD LYS A 63 37.896 28.445 36.078 1.00 0.00 C ATOM 987 CE LYS A 63 37.268 27.062 35.837 1.00 0.00 C ATOM 988 NZ LYS A 63 38.233 25.955 36.030 1.00 0.00 N1+ ATOM 0 H LYS A 63 33.353 30.711 37.278 1.00 0.00 H new ATOM 0 HA LYS A 63 36.225 30.328 37.711 1.00 0.00 H new ATOM 0 HB2 LYS A 63 35.219 28.711 35.851 1.00 0.00 H new ATOM 0 HB3 LYS A 63 35.116 30.179 34.899 1.00 0.00 H new ATOM 0 HG2 LYS A 63 37.195 29.366 34.265 1.00 0.00 H new ATOM 0 HG3 LYS A 63 37.635 30.506 35.520 1.00 0.00 H new ATOM 0 HD2 LYS A 63 38.935 28.435 35.748 1.00 0.00 H new ATOM 0 HD3 LYS A 63 37.903 28.660 37.147 1.00 0.00 H new ATOM 0 HE2 LYS A 63 36.426 26.927 36.515 1.00 0.00 H new ATOM 0 HE3 LYS A 63 36.871 27.020 34.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 37.758 25.046 35.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 39.025 26.065 35.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 38.594 25.975 37.005 1.00 0.00 H new ATOM 1002 N ARG A 64 36.423 32.776 37.156 1.00 0.00 N ATOM 1003 CA ARG A 64 36.565 34.225 36.917 1.00 0.00 C ATOM 1004 C ARG A 64 37.701 34.503 35.926 1.00 0.00 C ATOM 1005 O ARG A 64 38.871 34.285 36.238 1.00 0.00 O ATOM 1006 CB ARG A 64 36.770 34.972 38.250 1.00 0.00 C ATOM 1007 CG ARG A 64 35.679 34.750 39.318 1.00 0.00 C ATOM 1008 CD ARG A 64 34.231 34.913 38.829 1.00 0.00 C ATOM 1009 NE ARG A 64 33.976 36.234 38.219 1.00 0.00 N ATOM 1010 CZ ARG A 64 33.240 36.487 37.148 1.00 0.00 C ATOM 1011 NH1 ARG A 64 32.599 35.552 36.508 1.00 0.00 N1+ ATOM 1012 NH2 ARG A 64 33.143 37.708 36.709 1.00 0.00 N ATOM 0 H ARG A 64 37.192 32.385 37.701 1.00 0.00 H new ATOM 0 HA ARG A 64 35.645 34.599 36.467 1.00 0.00 H new ATOM 0 HB2 ARG A 64 37.730 34.671 38.670 1.00 0.00 H new ATOM 0 HB3 ARG A 64 36.835 36.040 38.040 1.00 0.00 H new ATOM 0 HG2 ARG A 64 35.795 33.747 39.727 1.00 0.00 H new ATOM 0 HG3 ARG A 64 35.849 35.450 40.136 1.00 0.00 H new ATOM 0 HD2 ARG A 64 34.009 34.133 38.101 1.00 0.00 H new ATOM 0 HD3 ARG A 64 33.551 34.769 39.668 1.00 0.00 H new ATOM 0 HE ARG A 64 34.414 37.037 38.671 1.00 0.00 H new ATOM 0 HH11 ARG A 64 32.654 34.585 36.828 1.00 0.00 H new ATOM 0 HH12 ARG A 64 32.042 35.786 35.686 1.00 0.00 H new ATOM 0 HH21 ARG A 64 33.632 38.463 37.189 1.00 0.00 H new ATOM 0 HH22 ARG A 64 32.578 37.910 35.884 1.00 0.00 H new