USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 629 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 62 GLN : amide:sc= -0.0904 X(o=0.93,f=0.88) USER MOD Set 1.2: A 65 SER OG : rot 91:sc= 1.02 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -174:sc= 1.19 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 150:sc= 0.973 USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0.0062 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -173:sc= 0 (180deg=-0.081) USER MOD Single : A 1 MET N :NH3+ -173:sc= 2.34 (180deg=2.2) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 150:sc= 1.24 (180deg=-0.137!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0384 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0283 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -141:sc= 1.4 (180deg=1.18) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.327 K(o=-0.33,f=-1.5) USER MOD Single : A 33 LYS NZ :NH3+ -160:sc= -0.0637 (180deg=-0.54) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.0031) USER MOD Single : A 41 GLN : amide:sc= -0.198 K(o=-0.2,f=-1.2) USER MOD Single : A 48 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0268) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 60:sc= 0.91 USER MOD Single : A 60 ASN : amide:sc= -0.0944 X(o=-0.094,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.126 K(o=0.13,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.348 -7.478 -4.245 1.00 9.67 N ATOM 2 CA MET A 1 12.197 -7.743 -2.803 1.00 10.38 C ATOM 3 C MET A 1 10.753 -7.916 -2.334 1.00 9.62 C ATOM 4 O MET A 1 9.789 -7.700 -3.079 1.00 9.62 O ATOM 5 CB MET A 1 12.822 -6.685 -1.952 1.00 13.77 C ATOM 6 CG MET A 1 11.987 -5.293 -1.865 1.00 16.29 C ATOM 7 SD MET A 1 13.039 -4.007 -1.118 1.00 17.17 S ATOM 8 CE MET A 1 11.913 -2.561 -1.123 1.00 16.11 C ATOM 0 H1 MET A 1 13.357 -7.492 -4.497 1.00 9.67 H new ATOM 0 H2 MET A 1 11.846 -8.210 -4.787 1.00 9.67 H new ATOM 0 H3 MET A 1 11.948 -6.545 -4.470 1.00 9.67 H new ATOM 0 HA MET A 1 12.717 -8.693 -2.678 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.949 -7.079 -0.944 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.818 -6.470 -2.338 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.667 -4.985 -2.860 1.00 16.29 H new ATOM 0 HG3 MET A 1 11.085 -5.433 -1.269 1.00 16.29 H new ATOM 0 HE1 MET A 1 12.461 -1.672 -0.810 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.519 -2.410 -2.128 1.00 16.11 H new ATOM 0 HE3 MET A 1 11.088 -2.740 -0.433 1.00 16.11 H new ATOM 20 N GLN A 2 10.525 -8.307 -1.079 1.00 9.27 N ATOM 21 CA GLN A 2 9.181 -8.730 -0.664 1.00 9.07 C ATOM 22 C GLN A 2 8.608 -7.808 0.437 1.00 8.72 C ATOM 23 O GLN A 2 9.319 -7.339 1.292 1.00 8.22 O ATOM 24 CB GLN A 2 9.223 -10.211 -0.238 1.00 14.46 C ATOM 25 CG GLN A 2 7.865 -10.803 0.203 1.00 17.01 C ATOM 26 CD GLN A 2 7.948 -12.412 0.409 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.404 -12.843 1.481 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.656 -13.198 -0.586 1.00 19.49 N ATOM 0 H GLN A 2 11.233 -8.341 -0.346 1.00 9.27 H new ATOM 0 HA GLN A 2 8.497 -8.639 -1.508 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.607 -10.802 -1.070 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.932 -10.317 0.583 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.549 -10.333 1.134 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.107 -10.571 -0.545 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.283 -12.808 -1.452 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.800 -14.204 -0.500 1.00 19.49 H new ATOM 37 N ILE A 3 7.296 -7.495 0.383 1.00 5.87 N ATOM 38 CA ILE A 3 6.752 -6.663 1.475 1.00 5.07 C ATOM 39 C ILE A 3 5.439 -7.273 1.847 1.00 4.01 C ATOM 40 O ILE A 3 4.975 -8.084 1.096 1.00 4.61 O ATOM 41 CB ILE A 3 6.510 -5.084 1.033 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.656 -4.944 -0.223 1.00 4.72 C ATOM 43 CG2 ILE A 3 8.014 -4.422 0.908 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.252 -3.503 -0.522 1.00 10.83 C ATOM 0 H ILE A 3 6.639 -7.779 -0.343 1.00 5.87 H new ATOM 0 HA ILE A 3 7.466 -6.643 2.299 1.00 5.07 H new ATOM 0 HB ILE A 3 5.924 -4.544 1.777 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.207 -5.344 -1.075 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.757 -5.550 -0.112 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.928 -3.375 0.618 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.523 -4.491 1.869 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.587 -4.961 0.154 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.647 -3.475 -1.428 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.674 -3.106 0.313 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.146 -2.897 -0.665 1.00 10.83 H new ATOM 56 N PHE A 4 4.809 -6.931 3.001 1.00 4.55 N ATOM 57 CA PHE A 4 3.517 -7.534 3.428 1.00 4.68 C ATOM 58 C PHE A 4 2.469 -6.419 3.534 1.00 5.30 C ATOM 59 O PHE A 4 2.741 -5.384 4.106 1.00 5.58 O ATOM 60 CB PHE A 4 3.581 -8.341 4.760 1.00 4.83 C ATOM 61 CG PHE A 4 4.650 -9.418 4.641 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.424 -10.555 3.923 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.901 -9.233 5.291 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.374 -11.567 3.892 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.930 -10.177 5.168 1.00 10.61 C ATOM 66 CZ PHE A 4 6.638 -11.310 4.394 1.00 8.90 C ATOM 0 H PHE A 4 5.176 -6.239 3.655 1.00 4.55 H new ATOM 0 HA PHE A 4 3.247 -8.267 2.668 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.810 -7.675 5.592 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.613 -8.795 4.971 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.500 -10.669 3.375 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.061 -8.349 5.890 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.131 -12.537 3.484 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.891 -10.040 5.641 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.432 -12.010 4.181 1.00 8.90 H new ATOM 76 N VAL A 5 1.270 -6.632 2.969 1.00 4.44 N ATOM 77 CA VAL A 5 0.110 -5.754 3.190 1.00 3.87 C ATOM 78 C VAL A 5 -0.797 -6.518 4.059 1.00 4.93 C ATOM 79 O VAL A 5 -1.367 -7.519 3.705 1.00 6.84 O ATOM 80 CB VAL A 5 -0.488 -5.333 1.915 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.721 -4.407 2.086 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.635 -4.865 0.995 1.00 9.13 C ATOM 0 H VAL A 5 1.078 -7.417 2.347 1.00 4.44 H new ATOM 0 HA VAL A 5 0.377 -4.814 3.673 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.962 -6.172 1.406 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.111 -4.136 1.105 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.493 -4.929 2.651 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.427 -3.505 2.622 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.215 -4.547 0.041 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.159 -4.029 1.457 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.334 -5.684 0.829 1.00 9.13 H new ATOM 92 N LYS A 6 -1.090 -5.961 5.275 1.00 6.04 N ATOM 93 CA LYS A 6 -2.097 -6.472 6.245 1.00 6.12 C ATOM 94 C LYS A 6 -3.434 -5.724 6.138 1.00 6.57 C ATOM 95 O LYS A 6 -3.563 -4.526 6.318 1.00 5.76 O ATOM 96 CB LYS A 6 -1.556 -6.339 7.684 1.00 7.45 C ATOM 97 CG LYS A 6 -0.492 -7.409 8.094 1.00 11.12 C ATOM 98 CD LYS A 6 -1.092 -8.707 8.683 1.00 14.54 C ATOM 99 CE LYS A 6 -0.076 -9.502 9.541 1.00 18.84 C ATOM 100 NZ LYS A 6 0.793 -10.330 8.669 1.00 20.55 N ATOM 0 H LYS A 6 -0.616 -5.122 5.611 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.276 -7.520 6.003 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.116 -5.349 7.800 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.395 -6.399 8.378 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.107 -7.663 7.219 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.185 -6.970 8.827 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.959 -8.456 9.294 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.447 -9.340 7.869 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.534 -8.814 10.127 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.606 -10.139 10.249 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.401 -10.934 9.258 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.202 -10.927 8.056 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.386 -9.710 8.081 1.00 20.55 H new ATOM 114 N THR A 7 -4.518 -6.500 5.850 1.00 7.41 N ATOM 115 CA THR A 7 -5.857 -5.946 5.736 1.00 7.48 C ATOM 116 C THR A 7 -6.610 -5.920 7.102 1.00 8.75 C ATOM 117 O THR A 7 -6.169 -6.484 8.130 1.00 8.58 O ATOM 118 CB THR A 7 -6.710 -6.694 4.708 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.148 -7.936 5.188 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.923 -7.022 3.429 1.00 9.17 C ATOM 0 H THR A 7 -4.468 -7.507 5.697 1.00 7.41 H new ATOM 0 HA THR A 7 -5.714 -4.920 5.396 1.00 7.48 H new ATOM 0 HB THR A 7 -7.544 -6.021 4.508 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.690 -8.379 4.502 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.570 -7.552 2.730 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.573 -6.097 2.970 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.067 -7.649 3.679 1.00 9.17 H new ATOM 128 N LEU A 8 -7.771 -5.274 7.126 1.00 9.84 N ATOM 129 CA LEU A 8 -8.587 -5.086 8.314 1.00 14.15 C ATOM 130 C LEU A 8 -9.164 -6.410 8.846 1.00 17.37 C ATOM 131 O LEU A 8 -9.509 -6.523 10.046 1.00 17.01 O ATOM 132 CB LEU A 8 -9.700 -4.018 8.047 1.00 16.63 C ATOM 133 CG LEU A 8 -9.296 -2.500 8.203 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.336 -1.626 7.474 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.121 -2.052 9.654 1.00 18.59 C ATOM 0 H LEU A 8 -8.180 -4.855 6.291 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.941 -4.707 9.106 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.074 -4.166 7.034 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.530 -4.218 8.725 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.313 -2.378 7.748 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.064 -0.575 7.577 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.359 -1.893 6.417 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.321 -1.791 7.912 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.844 -0.998 9.678 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.057 -2.194 10.194 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.337 -2.644 10.126 1.00 18.59 H new ATOM 147 N THR A 9 -9.281 -7.467 8.007 1.00 18.33 N ATOM 148 CA THR A 9 -9.742 -8.835 8.331 1.00 19.24 C ATOM 149 C THR A 9 -8.573 -9.779 8.602 1.00 19.48 C ATOM 150 O THR A 9 -8.705 -11.011 8.753 1.00 23.14 O ATOM 151 CB THR A 9 -10.679 -9.432 7.303 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.242 -9.333 5.927 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.055 -8.703 7.310 1.00 19.70 C ATOM 0 H THR A 9 -9.039 -7.379 7.020 1.00 18.33 H new ATOM 0 HA THR A 9 -10.324 -8.723 9.246 1.00 19.24 H new ATOM 0 HB THR A 9 -10.721 -10.479 7.603 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.910 -9.746 5.341 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.708 -9.152 6.562 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.512 -8.798 8.295 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.909 -7.648 7.078 1.00 19.70 H new ATOM 161 N GLY A 10 -7.337 -9.257 8.559 1.00 19.43 N ATOM 162 CA GLY A 10 -6.084 -9.837 8.983 1.00 18.74 C ATOM 163 C GLY A 10 -5.412 -10.542 7.853 1.00 17.62 C ATOM 164 O GLY A 10 -4.467 -11.237 8.073 1.00 19.74 O ATOM 0 H GLY A 10 -7.193 -8.319 8.184 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.430 -9.056 9.369 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.261 -10.537 9.799 1.00 18.74 H new ATOM 168 N LYS A 11 -5.998 -10.439 6.625 1.00 13.56 N ATOM 169 CA LYS A 11 -5.361 -11.107 5.505 1.00 11.91 C ATOM 170 C LYS A 11 -3.968 -10.536 5.258 1.00 10.18 C ATOM 171 O LYS A 11 -3.634 -9.326 5.232 1.00 9.10 O ATOM 172 CB LYS A 11 -6.169 -11.094 4.171 1.00 13.43 C ATOM 173 CG LYS A 11 -5.612 -12.096 3.121 1.00 16.69 C ATOM 174 CD LYS A 11 -6.631 -12.203 2.011 1.00 17.92 C ATOM 175 CE LYS A 11 -6.733 -10.968 1.039 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.842 -11.154 0.106 1.00 21.93 N ATOM 0 H LYS A 11 -6.856 -9.929 6.414 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.307 -12.152 5.809 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.211 -11.335 4.380 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.153 -10.088 3.751 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.655 -11.750 2.731 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.437 -13.071 3.576 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.400 -13.088 1.418 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.611 -12.367 2.460 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.881 -10.054 1.614 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.800 -10.851 0.488 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.231 -10.227 -0.160 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.501 -11.644 -0.746 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.585 -11.724 0.559 1.00 21.93 H new ATOM 190 N THR A 12 -3.011 -11.415 5.133 1.00 9.63 N ATOM 191 CA THR A 12 -1.621 -10.981 4.806 1.00 9.85 C ATOM 192 C THR A 12 -1.369 -11.320 3.414 1.00 11.66 C ATOM 193 O THR A 12 -1.389 -12.423 2.979 1.00 12.33 O ATOM 194 CB THR A 12 -0.635 -11.783 5.536 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.798 -11.579 6.971 1.00 10.91 O ATOM 196 CG2 THR A 12 0.800 -11.177 5.252 1.00 9.63 C ATOM 0 H THR A 12 -3.132 -12.422 5.244 1.00 9.63 H new ATOM 0 HA THR A 12 -1.536 -9.921 5.043 1.00 9.85 H new ATOM 0 HB THR A 12 -0.754 -12.825 5.238 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.531 -12.391 7.449 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.552 -11.758 5.785 1.00 9.63 H new ATOM 0 HG22 THR A 12 1.005 -11.213 4.182 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.832 -10.142 5.593 1.00 9.63 H new ATOM 204 N ILE A 13 -1.182 -10.232 2.695 1.00 10.42 N ATOM 205 CA ILE A 13 -1.002 -10.223 1.231 1.00 11.84 C ATOM 206 C ILE A 13 0.533 -9.988 0.889 1.00 10.55 C ATOM 207 O ILE A 13 0.992 -9.024 1.427 1.00 11.92 O ATOM 208 CB ILE A 13 -1.887 -9.134 0.610 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.355 -9.378 0.935 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.612 -9.137 -0.901 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.207 -8.262 0.469 1.00 16.46 C ATOM 0 H ILE A 13 -1.148 -9.300 3.108 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.303 -11.183 0.811 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.653 -8.152 1.022 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.683 -10.307 0.468 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.474 -9.503 2.011 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.223 -8.374 -1.384 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.558 -8.924 -1.079 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -1.859 -10.115 -1.314 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.248 -8.470 0.718 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.895 -7.338 0.956 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.107 -8.154 -0.611 1.00 16.46 H new ATOM 223 N THR A 14 1.110 -10.837 0.073 1.00 9.39 N ATOM 224 CA THR A 14 2.497 -10.744 -0.218 1.00 9.63 C ATOM 225 C THR A 14 2.591 -10.167 -1.608 1.00 11.20 C ATOM 226 O THR A 14 1.834 -10.423 -2.602 1.00 11.63 O ATOM 227 CB THR A 14 3.139 -12.132 -0.386 1.00 10.38 C ATOM 228 OG1 THR A 14 3.251 -12.677 0.887 1.00 16.30 O ATOM 229 CG2 THR A 14 4.542 -12.118 -1.048 1.00 11.66 C ATOM 0 H THR A 14 0.626 -11.601 -0.398 1.00 9.39 H new ATOM 0 HA THR A 14 2.977 -10.179 0.580 1.00 9.63 H new ATOM 0 HB THR A 14 2.504 -12.712 -1.056 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.656 -13.567 0.827 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.918 -13.138 -1.126 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.470 -11.681 -2.044 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.225 -11.525 -0.440 1.00 11.66 H new ATOM 237 N LEU A 15 3.387 -9.162 -1.774 1.00 8.29 N ATOM 238 CA LEU A 15 3.679 -8.488 -3.089 1.00 9.03 C ATOM 239 C LEU A 15 5.209 -8.571 -3.259 1.00 8.59 C ATOM 240 O LEU A 15 6.002 -8.780 -2.334 1.00 7.79 O ATOM 241 CB LEU A 15 3.372 -6.910 -2.963 1.00 11.08 C ATOM 242 CG LEU A 15 1.852 -6.592 -2.675 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.436 -5.152 -2.793 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.888 -7.414 -3.684 1.00 15.27 C ATOM 0 H LEU A 15 3.893 -8.739 -0.996 1.00 8.29 H new ATOM 0 HA LEU A 15 3.099 -8.943 -3.891 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.982 -6.491 -2.163 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.672 -6.413 -3.886 1.00 11.08 H new ATOM 0 HG LEU A 15 1.745 -6.886 -1.631 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.372 -5.061 -2.572 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.006 -4.549 -2.086 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.628 -4.800 -3.807 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.153 -7.178 -3.465 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.115 -7.135 -4.713 1.00 15.27 H new ATOM 0 HD23 LEU A 15 1.053 -8.484 -3.554 1.00 15.27 H new ATOM 256 N GLU A 16 5.558 -8.618 -4.566 1.00 11.04 N ATOM 257 CA GLU A 16 6.987 -8.464 -5.053 1.00 11.50 C ATOM 258 C GLU A 16 7.328 -7.269 -5.702 1.00 10.13 C ATOM 259 O GLU A 16 6.938 -7.007 -6.774 1.00 9.83 O ATOM 260 CB GLU A 16 7.185 -9.600 -6.218 1.00 17.22 C ATOM 261 CG GLU A 16 8.669 -9.782 -6.571 1.00 23.33 C ATOM 262 CD GLU A 16 9.725 -10.151 -5.321 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.394 -11.272 -4.780 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.740 -9.556 -5.354 1.00 28.90 O ATOM 0 H GLU A 16 4.883 -8.761 -5.318 1.00 11.04 H new ATOM 0 HA GLU A 16 7.597 -8.525 -4.152 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.770 -10.549 -5.878 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.629 -9.311 -7.110 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.742 -10.573 -7.317 1.00 23.33 H new ATOM 0 HG3 GLU A 16 9.017 -8.864 -7.045 1.00 23.33 H new ATOM 271 N VAL A 17 8.205 -6.497 -5.025 1.00 8.99 N ATOM 272 CA VAL A 17 8.470 -4.946 -5.310 1.00 8.85 C ATOM 273 C VAL A 17 9.887 -4.629 -5.397 1.00 8.04 C ATOM 274 O VAL A 17 10.799 -5.440 -5.122 1.00 8.99 O ATOM 275 CB VAL A 17 7.766 -4.136 -4.281 1.00 9.78 C ATOM 276 CG1 VAL A 17 6.141 -4.481 -4.037 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.497 -4.387 -2.940 1.00 10.54 C ATOM 0 H VAL A 17 8.775 -6.862 -4.262 1.00 8.99 H new ATOM 0 HA VAL A 17 8.065 -4.695 -6.290 1.00 8.85 H new ATOM 0 HB VAL A 17 7.791 -3.108 -4.641 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.742 -3.825 -3.264 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.592 -4.324 -4.966 1.00 12.05 H new ATOM 0 HG13 VAL A 17 6.033 -5.519 -3.723 1.00 12.05 H new ATOM 0 HG21 VAL A 17 8.015 -3.811 -2.150 1.00 10.54 H new ATOM 0 HG22 VAL A 17 8.453 -5.448 -2.695 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.539 -4.078 -3.030 1.00 10.54 H new ATOM 287 N GLU A 18 10.190 -3.425 -6.012 1.00 7.29 N ATOM 288 CA GLU A 18 11.544 -2.799 -5.891 1.00 7.08 C ATOM 289 C GLU A 18 11.359 -1.436 -5.220 1.00 6.45 C ATOM 290 O GLU A 18 10.215 -0.819 -5.352 1.00 5.28 O ATOM 291 CB GLU A 18 12.083 -2.580 -7.293 1.00 10.28 C ATOM 292 CG GLU A 18 12.601 -3.995 -7.928 1.00 12.65 C ATOM 293 CD GLU A 18 13.431 -3.851 -9.132 1.00 14.15 C ATOM 294 OE1 GLU A 18 14.552 -3.206 -9.010 1.00 14.33 O ATOM 295 OE2 GLU A 18 13.119 -4.285 -10.262 1.00 18.17 O ATOM 0 H GLU A 18 9.529 -2.892 -6.577 1.00 7.29 H new ATOM 0 HA GLU A 18 12.225 -3.426 -5.316 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.306 -2.152 -7.926 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.904 -1.863 -7.267 1.00 10.28 H new ATOM 0 HG2 GLU A 18 13.171 -4.532 -7.170 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.734 -4.610 -8.170 1.00 12.65 H new ATOM 302 N PRO A 19 12.333 -0.857 -4.667 1.00 7.24 N ATOM 303 CA PRO A 19 12.272 0.483 -4.038 1.00 7.07 C ATOM 304 C PRO A 19 11.706 1.662 -4.829 1.00 6.65 C ATOM 305 O PRO A 19 11.343 2.624 -4.228 1.00 6.37 O ATOM 306 CB PRO A 19 13.778 0.799 -3.626 1.00 7.61 C ATOM 307 CG PRO A 19 14.496 -0.564 -3.509 1.00 8.16 C ATOM 308 CD PRO A 19 13.687 -1.535 -4.339 1.00 7.49 C ATOM 0 HA PRO A 19 11.544 0.406 -3.231 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.261 1.429 -4.373 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.816 1.340 -2.681 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.521 -0.498 -3.875 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.549 -0.889 -2.470 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.219 -1.791 -5.255 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.527 -2.465 -3.793 1.00 7.49 H new ATOM 316 N SER A 20 11.728 1.522 -6.181 1.00 6.80 N ATOM 317 CA SER A 20 11.291 2.625 -7.053 1.00 6.28 C ATOM 318 C SER A 20 9.912 2.382 -7.581 1.00 8.45 C ATOM 319 O SER A 20 9.492 3.176 -8.449 1.00 7.26 O ATOM 320 CB SER A 20 12.223 2.653 -8.330 1.00 8.57 C ATOM 321 OG SER A 20 12.479 1.303 -8.742 1.00 11.13 O ATOM 0 H SER A 20 12.035 0.681 -6.671 1.00 6.80 H new ATOM 0 HA SER A 20 11.327 3.544 -6.469 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.744 3.209 -9.135 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.159 3.163 -8.103 1.00 8.57 H new ATOM 0 HG SER A 20 13.055 1.307 -9.535 1.00 11.13 H new ATOM 327 N ASP A 21 9.180 1.328 -7.088 1.00 7.50 N ATOM 328 CA ASP A 21 7.770 1.213 -7.434 1.00 7.70 C ATOM 329 C ASP A 21 6.969 2.288 -6.649 1.00 7.08 C ATOM 330 O ASP A 21 7.281 2.637 -5.472 1.00 8.11 O ATOM 331 CB ASP A 21 7.282 -0.191 -7.134 1.00 11.00 C ATOM 332 CG ASP A 21 7.812 -1.121 -8.203 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.188 -0.695 -9.314 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.845 -2.374 -8.041 1.00 18.03 O ATOM 0 H ASP A 21 9.544 0.593 -6.481 1.00 7.50 H new ATOM 0 HA ASP A 21 7.622 1.389 -8.500 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.626 -0.510 -6.150 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.192 -0.218 -7.115 1.00 11.00 H new ATOM 339 N THR A 22 5.929 2.772 -7.353 1.00 5.37 N ATOM 340 CA THR A 22 5.126 3.914 -6.867 1.00 6.01 C ATOM 341 C THR A 22 4.132 3.353 -5.877 1.00 8.01 C ATOM 342 O THR A 22 3.793 2.124 -5.956 1.00 8.11 O ATOM 343 CB THR A 22 4.507 4.864 -7.853 1.00 8.92 C ATOM 344 OG1 THR A 22 3.606 4.254 -8.815 1.00 10.22 O ATOM 345 CG2 THR A 22 5.612 5.585 -8.621 1.00 9.65 C ATOM 0 H THR A 22 5.626 2.396 -8.251 1.00 5.37 H new ATOM 0 HA THR A 22 5.839 4.607 -6.420 1.00 6.01 H new ATOM 0 HB THR A 22 3.902 5.545 -7.255 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.250 4.944 -9.413 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.166 6.275 -9.337 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.238 6.141 -7.922 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.222 4.854 -9.152 1.00 9.65 H new ATOM 353 N ILE A 23 3.580 4.164 -4.975 1.00 8.32 N ATOM 354 CA ILE A 23 2.465 3.745 -4.120 1.00 9.92 C ATOM 355 C ILE A 23 1.219 3.461 -4.933 1.00 10.01 C ATOM 356 O ILE A 23 0.420 2.588 -4.611 1.00 8.71 O ATOM 357 CB ILE A 23 2.336 4.794 -2.985 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.523 4.996 -2.092 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.069 4.530 -2.144 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.819 3.724 -1.304 1.00 12.30 C ATOM 0 H ILE A 23 3.889 5.123 -4.815 1.00 8.32 H new ATOM 0 HA ILE A 23 2.645 2.784 -3.639 1.00 9.92 H new ATOM 0 HB ILE A 23 2.264 5.737 -3.526 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.392 5.272 -2.689 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.333 5.821 -1.405 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.996 5.276 -1.353 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.188 4.591 -2.784 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.127 3.536 -1.701 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.684 3.887 -0.661 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.955 3.466 -0.692 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.030 2.908 -1.996 1.00 12.30 H new ATOM 372 N GLU A 24 0.984 4.264 -6.027 1.00 9.54 N ATOM 373 CA GLU A 24 -0.068 4.013 -7.021 1.00 11.81 C ATOM 374 C GLU A 24 0.194 2.606 -7.682 1.00 11.14 C ATOM 375 O GLU A 24 -0.733 1.859 -7.996 1.00 10.62 O ATOM 376 CB GLU A 24 0.037 5.159 -8.054 1.00 19.24 C ATOM 377 CG GLU A 24 -0.964 5.164 -9.215 1.00 27.76 C ATOM 378 CD GLU A 24 -0.761 6.297 -10.211 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.331 6.340 -10.872 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.745 7.108 -10.430 1.00 34.80 O ATOM 0 H GLU A 24 1.533 5.101 -6.224 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.068 3.993 -6.589 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.065 6.103 -7.519 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.041 5.139 -8.477 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.894 4.214 -9.744 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.973 5.229 -8.809 1.00 27.76 H new ATOM 387 N ASN A 25 1.409 2.149 -7.917 1.00 9.43 N ATOM 388 CA ASN A 25 1.675 0.796 -8.407 1.00 10.96 C ATOM 389 C ASN A 25 1.283 -0.302 -7.463 1.00 9.68 C ATOM 390 O ASN A 25 0.645 -1.308 -7.841 1.00 9.33 O ATOM 391 CB ASN A 25 3.185 0.755 -8.688 1.00 16.78 C ATOM 392 CG ASN A 25 3.594 -0.480 -9.460 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.975 -1.533 -8.986 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.465 -0.391 -10.809 1.00 24.70 N ATOM 0 H ASN A 25 2.252 2.706 -7.774 1.00 9.43 H new ATOM 0 HA ASN A 25 1.065 0.608 -9.290 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.471 1.643 -9.251 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.729 0.787 -7.744 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.686 -1.195 -11.397 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.147 0.480 -11.235 1.00 24.70 H new ATOM 401 N VAL A 26 1.698 -0.088 -6.184 1.00 6.52 N ATOM 402 CA VAL A 26 1.213 -0.920 -5.143 1.00 5.53 C ATOM 403 C VAL A 26 -0.319 -1.034 -4.966 1.00 4.42 C ATOM 404 O VAL A 26 -0.885 -2.136 -4.885 1.00 3.40 O ATOM 405 CB VAL A 26 1.864 -0.508 -3.835 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.422 -1.346 -2.581 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.370 -0.733 -4.009 1.00 8.12 C ATOM 0 H VAL A 26 2.349 0.642 -5.894 1.00 6.52 H new ATOM 0 HA VAL A 26 1.495 -1.926 -5.453 1.00 5.53 H new ATOM 0 HB VAL A 26 1.569 0.523 -3.643 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.940 -0.977 -1.696 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.346 -1.248 -2.439 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.673 -2.395 -2.738 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.888 -0.451 -3.093 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.558 -1.785 -4.223 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.736 -0.123 -4.835 1.00 8.12 H new ATOM 417 N LYS A 27 -1.063 0.096 -5.036 1.00 2.64 N ATOM 418 CA LYS A 27 -2.549 0.139 -5.041 1.00 4.14 C ATOM 419 C LYS A 27 -3.211 -0.428 -6.295 1.00 5.58 C ATOM 420 O LYS A 27 -4.306 -0.995 -6.159 1.00 4.11 O ATOM 421 CB LYS A 27 -3.157 1.503 -4.688 1.00 3.97 C ATOM 422 CG LYS A 27 -2.786 2.083 -3.342 1.00 7.45 C ATOM 423 CD LYS A 27 -3.288 3.563 -3.158 1.00 9.02 C ATOM 424 CE LYS A 27 -2.907 4.125 -1.739 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.289 5.543 -1.607 1.00 15.47 N ATOM 0 H LYS A 27 -0.640 1.023 -5.092 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.785 -0.541 -4.223 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.864 2.216 -5.458 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.242 1.414 -4.733 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.209 1.460 -2.554 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.703 2.054 -3.225 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.852 4.196 -3.931 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.370 3.601 -3.288 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.405 3.538 -0.967 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.834 4.018 -1.579 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.552 6.054 -1.081 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.394 5.964 -2.552 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.191 5.613 -1.095 1.00 15.47 H new ATOM 439 N ALA A 28 -2.597 -0.338 -7.465 1.00 6.61 N ATOM 440 CA ALA A 28 -3.122 -0.934 -8.643 1.00 7.74 C ATOM 441 C ALA A 28 -2.912 -2.470 -8.621 1.00 9.17 C ATOM 442 O ALA A 28 -3.703 -3.266 -9.109 1.00 11.45 O ATOM 443 CB ALA A 28 -2.361 -0.445 -9.889 1.00 7.68 C ATOM 0 H ALA A 28 -1.716 0.158 -7.605 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.178 -0.666 -8.679 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.780 -0.914 -10.779 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.455 0.638 -9.971 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.308 -0.712 -9.800 1.00 7.68 H new ATOM 449 N LYS A 29 -1.820 -2.873 -7.958 1.00 8.96 N ATOM 450 CA LYS A 29 -1.627 -4.337 -7.736 1.00 7.90 C ATOM 451 C LYS A 29 -2.648 -4.966 -6.724 1.00 6.92 C ATOM 452 O LYS A 29 -3.259 -6.023 -6.932 1.00 6.87 O ATOM 453 CB LYS A 29 -0.220 -4.655 -7.232 1.00 10.28 C ATOM 454 CG LYS A 29 0.196 -6.106 -7.379 1.00 14.94 C ATOM 455 CD LYS A 29 0.336 -6.625 -8.801 1.00 19.69 C ATOM 456 CE LYS A 29 0.837 -8.034 -8.956 1.00 22.63 C ATOM 457 NZ LYS A 29 0.948 -8.408 -10.410 1.00 24.98 N ATOM 0 H LYS A 29 -1.093 -2.264 -7.583 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.795 -4.779 -8.718 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.493 -4.031 -7.771 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.155 -4.378 -6.180 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.150 -6.242 -6.870 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -0.534 -6.726 -6.859 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -0.637 -6.554 -9.287 1.00 19.69 H new ATOM 0 HD3 LYS A 29 1.012 -5.962 -9.341 1.00 19.69 H new ATOM 0 HE2 LYS A 29 1.810 -8.133 -8.476 1.00 22.63 H new ATOM 0 HE3 LYS A 29 0.160 -8.723 -8.450 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 1.296 -9.385 -10.492 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 0.013 -8.335 -10.860 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 1.612 -7.763 -10.885 1.00 24.98 H new ATOM 471 N ILE A 30 -2.938 -4.171 -5.701 1.00 4.57 N ATOM 472 CA ILE A 30 -4.061 -4.470 -4.754 1.00 5.58 C ATOM 473 C ILE A 30 -5.418 -4.454 -5.455 1.00 7.26 C ATOM 474 O ILE A 30 -6.227 -5.323 -5.284 1.00 9.46 O ATOM 475 CB ILE A 30 -3.950 -3.615 -3.528 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.672 -4.037 -2.794 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.207 -3.732 -2.625 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.613 -5.462 -2.210 1.00 2.00 C ATOM 0 H ILE A 30 -2.428 -3.314 -5.487 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.975 -5.496 -4.396 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.893 -2.562 -3.805 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.837 -3.924 -3.485 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -2.508 -3.334 -1.977 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.085 -3.097 -1.748 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.087 -3.414 -3.184 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.332 -4.767 -2.308 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.651 -5.616 -1.722 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -3.414 -5.590 -1.482 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.733 -6.189 -3.013 1.00 2.00 H new ATOM 490 N GLN A 31 -5.670 -3.440 -6.300 1.00 7.06 N ATOM 491 CA GLN A 31 -6.861 -3.327 -7.121 1.00 8.67 C ATOM 492 C GLN A 31 -7.013 -4.541 -7.978 1.00 10.90 C ATOM 493 O GLN A 31 -8.104 -5.136 -8.048 1.00 9.63 O ATOM 494 CB GLN A 31 -6.789 -2.053 -8.028 1.00 9.12 C ATOM 495 CG GLN A 31 -7.982 -1.759 -9.051 1.00 10.76 C ATOM 496 CD GLN A 31 -7.852 -0.408 -9.861 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.707 0.473 -9.749 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.795 -0.298 -10.632 1.00 14.76 N ATOM 0 H GLN A 31 -5.025 -2.660 -6.425 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.723 -3.240 -6.459 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.698 -1.187 -7.372 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.867 -2.113 -8.607 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.044 -2.585 -9.760 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.920 -1.743 -8.496 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.120 -1.061 -10.684 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.648 0.551 -11.178 1.00 14.76 H new ATOM 507 N ASP A 32 -5.878 -5.050 -8.558 1.00 10.93 N ATOM 508 CA ASP A 32 -5.800 -6.216 -9.415 1.00 14.01 C ATOM 509 C ASP A 32 -6.232 -7.468 -8.593 1.00 14.04 C ATOM 510 O ASP A 32 -7.135 -8.154 -9.067 1.00 13.39 O ATOM 511 CB ASP A 32 -4.437 -6.328 -9.987 1.00 18.01 C ATOM 512 CG ASP A 32 -4.338 -7.516 -10.918 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.883 -7.559 -12.050 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.802 -8.518 -10.438 1.00 25.17 O ATOM 0 H ASP A 32 -4.966 -4.616 -8.415 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.480 -6.130 -10.262 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.189 -5.415 -10.529 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.708 -6.429 -9.183 1.00 18.01 H new ATOM 519 N LYS A 33 -5.635 -7.754 -7.443 1.00 14.22 N ATOM 520 CA LYS A 33 -6.088 -8.903 -6.620 1.00 14.00 C ATOM 521 C LYS A 33 -7.446 -8.736 -5.984 1.00 12.37 C ATOM 522 O LYS A 33 -8.254 -9.675 -6.016 1.00 12.17 O ATOM 523 CB LYS A 33 -5.094 -9.181 -5.459 1.00 18.62 C ATOM 524 CG LYS A 33 -3.654 -9.519 -5.887 1.00 24.00 C ATOM 525 CD LYS A 33 -2.701 -9.664 -4.739 1.00 27.61 C ATOM 526 CE LYS A 33 -1.263 -9.796 -5.165 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.185 -10.882 -6.126 1.00 30.06 N ATOM 0 H LYS A 33 -4.852 -7.229 -7.053 1.00 14.22 H new ATOM 0 HA LYS A 33 -6.140 -9.724 -7.335 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -5.066 -8.305 -4.810 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -5.481 -10.007 -4.863 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.663 -10.447 -6.459 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.290 -8.737 -6.553 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.800 -8.798 -4.084 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.980 -10.540 -4.154 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.909 -8.866 -5.609 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.626 -10.001 -4.304 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.204 -11.224 -6.185 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.805 -11.660 -5.822 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.490 -10.541 -7.060 1.00 30.06 H new ATOM 541 N GLU A 34 -7.699 -7.589 -5.389 1.00 10.11 N ATOM 542 CA GLU A 34 -8.788 -7.413 -4.407 1.00 10.07 C ATOM 543 C GLU A 34 -9.972 -6.578 -4.886 1.00 9.32 C ATOM 544 O GLU A 34 -10.968 -6.446 -4.149 1.00 11.61 O ATOM 545 CB GLU A 34 -8.304 -6.610 -3.173 1.00 14.77 C ATOM 546 CG GLU A 34 -7.181 -7.317 -2.384 1.00 18.75 C ATOM 547 CD GLU A 34 -7.517 -8.718 -1.979 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.430 -8.911 -1.168 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.859 -9.703 -2.399 1.00 21.95 O ATOM 0 H GLU A 34 -7.162 -6.739 -5.563 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.086 -8.443 -4.208 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.948 -5.633 -3.501 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.150 -6.434 -2.508 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.276 -7.332 -2.992 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.955 -6.735 -1.491 1.00 18.75 H new ATOM 556 N GLY A 35 -9.899 -6.039 -6.099 1.00 7.22 N ATOM 557 CA GLY A 35 -11.052 -5.414 -6.629 1.00 6.29 C ATOM 558 C GLY A 35 -11.252 -4.013 -6.124 1.00 6.93 C ATOM 559 O GLY A 35 -12.270 -3.371 -6.415 1.00 7.41 O ATOM 0 H GLY A 35 -9.073 -6.033 -6.697 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.979 -5.394 -7.716 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.929 -6.012 -6.379 1.00 6.29 H new ATOM 563 N ILE A 36 -10.364 -3.434 -5.302 1.00 5.86 N ATOM 564 CA ILE A 36 -10.589 -2.152 -4.644 1.00 6.07 C ATOM 565 C ILE A 36 -9.899 -1.000 -5.448 1.00 6.36 C ATOM 566 O ILE A 36 -8.683 -1.116 -5.650 1.00 6.18 O ATOM 567 CB ILE A 36 -10.122 -2.130 -3.167 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.651 -3.359 -2.304 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.637 -0.805 -2.441 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.699 -3.546 -1.074 1.00 9.49 C ATOM 0 H ILE A 36 -9.462 -3.853 -5.077 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.668 -1.997 -4.630 1.00 6.07 H new ATOM 0 HB ILE A 36 -9.034 -2.180 -3.216 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.672 -3.176 -1.969 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.672 -4.266 -2.909 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.301 -0.804 -1.404 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.236 0.070 -2.953 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.726 -0.774 -2.469 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.046 -4.384 -0.470 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.686 -3.745 -1.425 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.702 -2.638 -0.470 1.00 9.49 H new ATOM 582 N PRO A 37 -10.493 0.118 -5.922 1.00 8.65 N ATOM 583 CA PRO A 37 -9.847 1.262 -6.559 1.00 9.18 C ATOM 584 C PRO A 37 -8.826 2.023 -5.737 1.00 9.85 C ATOM 585 O PRO A 37 -9.144 2.289 -4.581 1.00 8.51 O ATOM 586 CB PRO A 37 -11.018 2.199 -6.898 1.00 11.42 C ATOM 587 CG PRO A 37 -12.301 1.402 -6.821 1.00 9.27 C ATOM 588 CD PRO A 37 -11.944 0.181 -6.017 1.00 8.33 C ATOM 0 HA PRO A 37 -9.258 0.898 -7.401 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.049 3.036 -6.201 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.891 2.620 -7.896 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.095 1.974 -6.341 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.659 1.131 -7.814 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.390 0.234 -5.024 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.335 -0.718 -6.494 1.00 8.33 H new ATOM 596 N PRO A 38 -7.641 2.424 -6.263 1.00 8.71 N ATOM 597 CA PRO A 38 -6.660 3.265 -5.506 1.00 9.08 C ATOM 598 C PRO A 38 -7.166 4.504 -4.767 1.00 9.28 C ATOM 599 O PRO A 38 -6.666 4.802 -3.731 1.00 6.50 O ATOM 600 CB PRO A 38 -5.667 3.630 -6.567 1.00 10.31 C ATOM 601 CG PRO A 38 -5.662 2.507 -7.566 1.00 10.81 C ATOM 602 CD PRO A 38 -7.080 1.981 -7.518 1.00 12.00 C ATOM 0 HA PRO A 38 -6.284 2.693 -4.658 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.941 4.571 -7.045 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.675 3.768 -6.136 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.399 2.859 -8.563 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -4.939 1.736 -7.299 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.662 2.359 -8.358 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.092 0.893 -7.586 1.00 12.00 H new ATOM 610 N ASP A 39 -8.299 5.073 -5.281 1.00 11.20 N ATOM 611 CA ASP A 39 -9.076 6.140 -4.592 1.00 14.96 C ATOM 612 C ASP A 39 -9.677 5.781 -3.229 1.00 13.99 C ATOM 613 O ASP A 39 -9.911 6.639 -2.419 1.00 13.75 O ATOM 614 CB ASP A 39 -10.115 6.696 -5.569 1.00 24.16 C ATOM 615 CG ASP A 39 -9.490 7.652 -6.548 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.062 8.760 -6.141 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.278 7.313 -7.738 1.00 34.22 O ATOM 0 H ASP A 39 -8.694 4.802 -6.182 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.356 6.910 -4.315 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.585 5.874 -6.110 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.903 7.205 -5.014 1.00 24.16 H new ATOM 622 N GLN A 40 -9.881 4.462 -2.987 1.00 11.60 N ATOM 623 CA GLN A 40 -10.558 3.934 -1.882 1.00 10.76 C ATOM 624 C GLN A 40 -9.663 3.265 -0.825 1.00 8.01 C ATOM 625 O GLN A 40 -10.119 2.826 0.281 1.00 8.96 O ATOM 626 CB GLN A 40 -11.538 2.823 -2.440 1.00 11.14 C ATOM 627 CG GLN A 40 -12.758 2.573 -1.525 1.00 14.85 C ATOM 628 CD GLN A 40 -13.857 1.670 -2.206 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.021 0.518 -1.841 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.510 2.185 -3.297 1.00 18.16 N ATOM 0 H GLN A 40 -9.541 3.738 -3.620 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.049 4.769 -1.382 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.888 3.120 -3.429 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -10.987 1.890 -2.563 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.424 2.097 -0.603 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.201 3.530 -1.248 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.351 3.153 -3.577 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.155 1.600 -3.829 1.00 18.16 H new ATOM 639 N GLN A 41 -8.294 3.312 -1.106 1.00 6.52 N ATOM 640 CA GLN A 41 -7.302 2.717 -0.274 1.00 3.87 C ATOM 641 C GLN A 41 -6.391 3.689 0.442 1.00 4.79 C ATOM 642 O GLN A 41 -5.807 4.600 -0.149 1.00 6.34 O ATOM 643 CB GLN A 41 -6.370 1.857 -1.130 1.00 4.20 C ATOM 644 CG GLN A 41 -7.117 0.658 -1.711 1.00 3.20 C ATOM 645 CD GLN A 41 -6.268 -0.064 -2.738 1.00 4.89 C ATOM 646 OE1 GLN A 41 -5.236 -0.622 -2.385 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.527 0.019 -4.053 1.00 7.13 N ATOM 0 H GLN A 41 -7.911 3.777 -1.929 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.874 2.164 0.470 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.954 2.458 -1.938 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.531 1.511 -0.526 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.388 -0.029 -0.910 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.046 0.992 -2.172 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.378 0.478 -4.377 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.872 -0.377 -4.728 1.00 7.13 H new ATOM 656 N ARG A 42 -6.181 3.458 1.709 1.00 5.73 N ATOM 657 CA ARG A 42 -5.177 4.130 2.532 1.00 6.97 C ATOM 658 C ARG A 42 -4.139 3.140 2.950 1.00 7.15 C ATOM 659 O ARG A 42 -4.480 2.032 3.398 1.00 7.33 O ATOM 660 CB ARG A 42 -5.904 4.648 3.786 1.00 13.23 C ATOM 661 CG ARG A 42 -6.816 5.825 3.456 1.00 21.27 C ATOM 662 CD ARG A 42 -7.188 6.479 4.771 1.00 26.14 C ATOM 663 NE ARG A 42 -7.846 7.798 4.437 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.608 8.457 5.325 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.026 7.876 6.412 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.992 9.749 5.110 1.00 36.39 N ATOM 0 H ARG A 42 -6.721 2.769 2.231 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.698 4.941 1.984 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.492 3.843 4.226 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.171 4.952 4.533 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.309 6.535 2.802 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.707 5.486 2.928 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.866 5.843 5.340 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.303 6.635 5.388 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.707 8.200 3.510 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.776 6.905 6.600 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.604 8.391 7.076 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.700 10.233 4.261 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.571 10.230 5.798 1.00 36.39 H new ATOM 680 N LEU A 43 -2.894 3.498 2.748 1.00 4.65 N ATOM 681 CA LEU A 43 -1.824 2.716 3.235 1.00 3.51 C ATOM 682 C LEU A 43 -1.183 3.440 4.406 1.00 5.56 C ATOM 683 O LEU A 43 -0.938 4.623 4.358 1.00 4.19 O ATOM 684 CB LEU A 43 -0.717 2.457 2.118 1.00 3.74 C ATOM 685 CG LEU A 43 -1.195 1.441 1.074 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.200 1.360 -0.103 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.477 0.100 1.719 1.00 6.41 C ATOM 0 H LEU A 43 -2.613 4.338 2.242 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.224 1.749 3.541 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.470 3.397 1.625 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.197 2.094 2.588 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.141 1.779 0.651 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.558 0.633 -0.833 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.116 2.338 -0.576 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.777 1.051 0.267 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.815 -0.605 0.960 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.567 -0.278 2.186 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.252 0.216 2.476 1.00 6.41 H new ATOM 699 N ILE A 44 -0.913 2.630 5.443 1.00 4.58 N ATOM 700 CA ILE A 44 -0.255 3.142 6.645 1.00 5.55 C ATOM 701 C ILE A 44 1.051 2.410 6.911 1.00 5.46 C ATOM 702 O ILE A 44 1.099 1.176 7.006 1.00 6.04 O ATOM 703 CB ILE A 44 -1.195 3.207 7.832 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.437 4.077 7.496 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.401 3.666 8.999 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.579 3.954 8.529 1.00 13.90 C ATOM 0 H ILE A 44 -1.138 1.635 5.470 1.00 4.58 H new ATOM 0 HA ILE A 44 0.023 4.180 6.465 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.614 2.233 8.083 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.131 5.121 7.429 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.815 3.792 6.514 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.045 3.726 9.876 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.407 2.960 9.190 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.019 4.650 8.789 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.412 4.589 8.228 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.913 2.918 8.580 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.219 4.268 9.509 1.00 13.90 H new ATOM 718 N PHE A 45 2.204 3.178 6.924 1.00 6.75 N ATOM 719 CA PHE A 45 3.445 2.576 7.254 1.00 4.70 C ATOM 720 C PHE A 45 4.098 3.352 8.448 1.00 6.34 C ATOM 721 O PHE A 45 4.328 4.549 8.365 1.00 5.45 O ATOM 722 CB PHE A 45 4.397 2.706 6.036 1.00 5.51 C ATOM 723 CG PHE A 45 5.785 2.070 6.142 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.902 0.742 6.519 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.991 2.790 6.028 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.110 0.118 6.833 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.230 2.139 6.196 1.00 6.64 C ATOM 728 CZ PHE A 45 8.297 0.812 6.661 1.00 6.84 C ATOM 0 H PHE A 45 2.245 4.174 6.710 1.00 6.75 H new ATOM 0 HA PHE A 45 3.283 1.531 7.520 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.895 2.272 5.171 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.530 3.768 5.827 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.000 0.151 6.573 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.966 3.848 5.810 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.120 -0.895 7.206 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.143 2.667 5.964 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.248 0.347 6.878 1.00 6.84 H new ATOM 738 N ALA A 46 4.477 2.683 9.528 1.00 6.53 N ATOM 739 CA ALA A 46 5.056 3.372 10.688 1.00 7.15 C ATOM 740 C ALA A 46 4.132 4.540 11.135 1.00 9.00 C ATOM 741 O ALA A 46 4.645 5.625 11.485 1.00 11.15 O ATOM 742 CB ALA A 46 6.551 3.875 10.363 1.00 8.99 C ATOM 0 H ALA A 46 4.398 1.671 9.632 1.00 6.53 H new ATOM 0 HA ALA A 46 5.127 2.671 11.519 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.962 4.383 11.236 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.177 3.018 10.114 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.527 4.565 9.519 1.00 8.99 H new ATOM 748 N GLY A 47 2.776 4.369 11.214 1.00 9.35 N ATOM 749 CA GLY A 47 1.748 5.284 11.748 1.00 11.68 C ATOM 750 C GLY A 47 1.446 6.410 10.809 1.00 11.14 C ATOM 751 O GLY A 47 0.718 7.364 11.112 1.00 13.93 O ATOM 0 H GLY A 47 2.350 3.507 10.872 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.834 4.724 11.946 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.086 5.690 12.701 1.00 11.68 H new ATOM 755 N LYS A 48 2.032 6.446 9.596 1.00 10.47 N ATOM 756 CA LYS A 48 1.947 7.468 8.585 1.00 8.82 C ATOM 757 C LYS A 48 1.331 7.006 7.301 1.00 7.68 C ATOM 758 O LYS A 48 1.537 5.876 6.824 1.00 6.47 O ATOM 759 CB LYS A 48 3.251 8.183 8.294 1.00 9.74 C ATOM 760 CG LYS A 48 3.753 9.015 9.513 1.00 14.14 C ATOM 761 CD LYS A 48 4.660 10.205 9.166 1.00 16.32 C ATOM 762 CE LYS A 48 5.101 10.900 10.430 1.00 20.04 C ATOM 763 NZ LYS A 48 6.068 10.186 11.215 1.00 23.92 N ATOM 0 H LYS A 48 2.629 5.678 9.290 1.00 10.47 H new ATOM 0 HA LYS A 48 1.274 8.192 9.045 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.011 7.451 8.018 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.118 8.843 7.437 1.00 9.74 H new ATOM 0 HG2 LYS A 48 2.886 9.387 10.060 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.294 8.351 10.187 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.530 9.860 8.608 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.126 10.905 8.523 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.518 11.872 10.165 1.00 20.04 H new ATOM 0 HE3 LYS A 48 4.223 11.088 11.048 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.371 10.778 12.015 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 5.643 9.308 11.575 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.892 9.954 10.624 1.00 23.92 H new ATOM 777 N GLN A 49 0.491 7.801 6.601 1.00 8.89 N ATOM 778 CA GLN A 49 -0.258 7.511 5.375 1.00 7.18 C ATOM 779 C GLN A 49 0.703 7.638 4.156 1.00 8.23 C ATOM 780 O GLN A 49 1.723 8.334 4.244 1.00 9.70 O ATOM 781 CB GLN A 49 -1.419 8.505 5.336 1.00 11.67 C ATOM 782 CG GLN A 49 -2.564 8.103 6.325 1.00 15.82 C ATOM 783 CD GLN A 49 -3.806 8.965 6.245 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.508 8.957 5.228 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.122 9.682 7.381 1.00 20.67 N ATOM 0 H GLN A 49 0.308 8.753 6.918 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.660 6.498 5.344 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.054 9.500 5.589 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.817 8.559 4.323 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.845 7.068 6.132 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.176 8.143 7.343 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.504 9.651 8.192 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.973 10.243 7.410 1.00 20.67 H new ATOM 794 N LEU A 50 0.437 6.977 3.054 1.00 6.51 N ATOM 795 CA LEU A 50 1.292 7.006 1.846 1.00 7.41 C ATOM 796 C LEU A 50 0.757 7.733 0.651 1.00 8.27 C ATOM 797 O LEU A 50 -0.322 7.409 0.138 1.00 8.34 O ATOM 798 CB LEU A 50 1.753 5.558 1.585 1.00 7.13 C ATOM 799 CG LEU A 50 2.312 4.736 2.799 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.825 3.374 2.323 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.510 5.413 3.473 1.00 9.11 C ATOM 0 H LEU A 50 -0.389 6.388 2.950 1.00 6.51 H new ATOM 0 HA LEU A 50 2.151 7.645 2.050 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.909 5.008 1.169 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.525 5.586 0.816 1.00 7.13 H new ATOM 0 HG LEU A 50 1.483 4.653 3.502 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.210 2.813 3.174 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.008 2.819 1.862 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.622 3.520 1.594 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.854 4.799 4.305 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.317 5.529 2.750 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.212 6.394 3.844 1.00 9.11 H new ATOM 813 N GLU A 51 1.485 8.782 0.115 1.00 9.43 N ATOM 814 CA GLU A 51 1.038 9.604 -1.072 1.00 11.90 C ATOM 815 C GLU A 51 1.323 8.835 -2.375 1.00 11.49 C ATOM 816 O GLU A 51 2.339 8.099 -2.491 1.00 9.88 O ATOM 817 CB GLU A 51 1.725 11.011 -1.105 1.00 16.56 C ATOM 818 CG GLU A 51 1.218 11.954 0.013 1.00 26.06 C ATOM 819 CD GLU A 51 1.994 13.218 0.110 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.244 13.270 0.261 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.290 14.242 -0.026 1.00 33.44 O ATOM 0 H GLU A 51 2.387 9.075 0.491 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.035 9.773 -0.976 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.803 10.886 -1.007 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.545 11.475 -2.075 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.170 12.192 -0.169 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.265 11.432 0.969 1.00 26.06 H new ATOM 828 N ASP A 52 0.421 8.895 -3.356 1.00 12.71 N ATOM 829 CA ASP A 52 0.309 7.896 -4.401 1.00 16.56 C ATOM 830 C ASP A 52 1.432 7.922 -5.454 1.00 15.83 C ATOM 831 O ASP A 52 1.957 6.856 -5.860 1.00 17.21 O ATOM 832 CB ASP A 52 -0.987 8.047 -5.155 1.00 21.05 C ATOM 833 CG ASP A 52 -2.160 7.909 -4.149 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.489 6.729 -3.849 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.693 8.915 -3.570 1.00 25.82 O ATOM 0 H ASP A 52 -0.258 9.652 -3.441 1.00 12.71 H new ATOM 0 HA ASP A 52 0.371 6.953 -3.858 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.026 9.017 -5.651 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.064 7.287 -5.933 1.00 21.05 H new ATOM 840 N GLY A 53 1.762 9.176 -5.850 1.00 15.00 N ATOM 841 CA GLY A 53 2.812 9.523 -6.832 1.00 11.77 C ATOM 842 C GLY A 53 4.214 9.507 -6.225 1.00 11.10 C ATOM 843 O GLY A 53 5.161 9.794 -6.939 1.00 11.25 O ATOM 0 H GLY A 53 1.287 9.999 -5.480 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.772 8.820 -7.664 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.609 10.513 -7.241 1.00 11.77 H new ATOM 847 N ARG A 54 4.355 9.071 -4.956 1.00 8.53 N ATOM 848 CA ARG A 54 5.630 8.902 -4.325 1.00 9.05 C ATOM 849 C ARG A 54 6.123 7.437 -4.449 1.00 8.96 C ATOM 850 O ARG A 54 5.327 6.487 -4.549 1.00 11.60 O ATOM 851 CB ARG A 54 5.662 9.189 -2.776 1.00 7.97 C ATOM 852 CG ARG A 54 5.579 10.664 -2.435 1.00 9.62 C ATOM 853 CD ARG A 54 5.808 10.921 -0.960 1.00 12.20 C ATOM 854 NE ARG A 54 5.556 12.387 -0.718 1.00 18.23 N ATOM 855 CZ ARG A 54 6.479 13.333 -0.747 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.798 13.065 -0.864 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.105 14.585 -0.586 1.00 23.38 N ATOM 0 H ARG A 54 3.565 8.831 -4.357 1.00 8.53 H new ATOM 0 HA ARG A 54 6.252 9.629 -4.847 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.832 8.666 -2.300 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.580 8.778 -2.357 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.319 11.213 -3.017 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.600 11.048 -2.722 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.138 10.311 -0.355 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.826 10.654 -0.677 1.00 12.20 H new ATOM 0 HE ARG A 54 4.598 12.672 -0.516 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.118 12.099 -0.934 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.474 13.829 -0.882 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.120 14.809 -0.443 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.800 15.331 -0.605 1.00 23.38 H new ATOM 871 N THR A 55 7.455 7.246 -4.337 1.00 9.05 N ATOM 872 CA THR A 55 7.976 5.869 -4.389 1.00 9.03 C ATOM 873 C THR A 55 8.172 5.204 -3.055 1.00 8.15 C ATOM 874 O THR A 55 8.194 5.875 -1.994 1.00 5.91 O ATOM 875 CB THR A 55 9.307 5.784 -5.170 1.00 11.15 C ATOM 876 OG1 THR A 55 10.316 6.522 -4.557 1.00 11.95 O ATOM 877 CG2 THR A 55 9.068 6.287 -6.582 1.00 11.71 C ATOM 0 H THR A 55 8.152 7.981 -4.217 1.00 9.05 H new ATOM 0 HA THR A 55 7.185 5.327 -4.907 1.00 9.03 H new ATOM 0 HB THR A 55 9.640 4.746 -5.187 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.142 6.443 -5.078 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.997 6.235 -7.149 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.312 5.668 -7.066 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.722 7.320 -6.547 1.00 11.71 H new ATOM 885 N LEU A 56 8.333 3.899 -3.051 1.00 6.91 N ATOM 886 CA LEU A 56 8.682 3.172 -1.877 1.00 8.29 C ATOM 887 C LEU A 56 9.950 3.664 -1.111 1.00 8.05 C ATOM 888 O LEU A 56 9.878 3.777 0.125 1.00 10.17 O ATOM 889 CB LEU A 56 8.721 1.653 -2.177 1.00 6.60 C ATOM 890 CG LEU A 56 7.329 1.021 -2.483 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.529 -0.354 -2.867 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.387 1.056 -1.311 1.00 8.64 C ATOM 0 H LEU A 56 8.221 3.316 -3.881 1.00 6.91 H new ATOM 0 HA LEU A 56 7.883 3.381 -1.166 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.380 1.480 -3.028 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.161 1.138 -1.323 1.00 6.60 H new ATOM 0 HG LEU A 56 6.874 1.611 -3.279 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.566 -0.815 -3.086 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.161 -0.396 -3.754 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.012 -0.893 -2.052 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.438 0.600 -1.593 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.822 0.503 -0.478 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.218 2.090 -1.011 1.00 8.64 H new ATOM 904 N SER A 57 11.029 3.940 -1.817 1.00 8.92 N ATOM 905 CA SER A 57 12.306 4.358 -1.278 1.00 9.00 C ATOM 906 C SER A 57 12.204 5.734 -0.513 1.00 9.44 C ATOM 907 O SER A 57 12.853 5.803 0.543 1.00 10.91 O ATOM 908 CB SER A 57 13.336 4.569 -2.451 1.00 10.32 C ATOM 909 OG SER A 57 14.714 4.537 -2.004 1.00 13.59 O ATOM 0 H SER A 57 11.038 3.875 -2.835 1.00 8.92 H new ATOM 0 HA SER A 57 12.625 3.576 -0.589 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.185 3.795 -3.204 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.138 5.526 -2.934 1.00 10.32 H new ATOM 0 HG SER A 57 15.310 4.671 -2.771 1.00 13.59 H new ATOM 915 N ASP A 58 11.300 6.646 -0.923 1.00 9.11 N ATOM 916 CA ASP A 58 11.143 7.921 -0.287 1.00 7.91 C ATOM 917 C ASP A 58 10.259 7.841 0.985 1.00 9.12 C ATOM 918 O ASP A 58 10.304 8.621 1.923 1.00 8.61 O ATOM 919 CB ASP A 58 10.535 8.861 -1.355 1.00 8.41 C ATOM 920 CG ASP A 58 10.336 10.300 -0.892 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.286 10.879 -0.341 1.00 11.70 O ATOM 922 OD2 ASP A 58 9.202 10.772 -0.842 1.00 10.05 O ATOM 0 H ASP A 58 10.668 6.496 -1.709 1.00 9.11 H new ATOM 0 HA ASP A 58 12.103 8.296 0.066 1.00 7.91 H new ATOM 0 HB2 ASP A 58 11.183 8.861 -2.232 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.573 8.458 -1.670 1.00 8.41 H new ATOM 927 N TYR A 59 9.617 6.685 1.188 1.00 7.97 N ATOM 928 CA TYR A 59 8.898 6.346 2.416 1.00 8.45 C ATOM 929 C TYR A 59 9.796 5.489 3.394 1.00 10.98 C ATOM 930 O TYR A 59 9.358 5.130 4.487 1.00 12.95 O ATOM 931 CB TYR A 59 7.576 5.571 2.088 1.00 7.94 C ATOM 932 CG TYR A 59 6.511 6.601 1.998 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.193 7.449 3.069 1.00 4.59 C ATOM 934 CD2 TYR A 59 5.916 6.845 0.754 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.229 8.436 2.892 1.00 5.39 C ATOM 936 CE2 TYR A 59 4.952 7.825 0.587 1.00 6.52 C ATOM 937 CZ TYR A 59 4.608 8.641 1.682 1.00 6.76 C ATOM 938 OH TYR A 59 3.697 9.705 1.510 1.00 7.63 O ATOM 0 H TYR A 59 9.584 5.945 0.487 1.00 7.97 H new ATOM 0 HA TYR A 59 8.647 7.282 2.916 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.668 5.021 1.151 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.348 4.841 2.865 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.691 7.337 4.021 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.217 6.253 -0.098 1.00 6.98 H new ATOM 0 HE1 TYR A 59 4.960 9.061 3.731 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.471 7.962 -0.370 1.00 6.52 H new ATOM 0 HH TYR A 59 4.151 10.556 1.683 1.00 7.63 H new ATOM 948 N ASN A 60 11.039 5.202 2.927 1.00 12.38 N ATOM 949 CA ASN A 60 11.993 4.334 3.612 1.00 13.94 C ATOM 950 C ASN A 60 11.457 2.911 3.853 1.00 14.16 C ATOM 951 O ASN A 60 11.702 2.329 4.886 1.00 14.26 O ATOM 952 CB ASN A 60 12.526 4.954 4.916 1.00 19.23 C ATOM 953 CG ASN A 60 13.264 6.225 4.566 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.881 7.355 4.978 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.353 6.132 3.801 1.00 24.09 N ATOM 0 H ASN A 60 11.398 5.580 2.050 1.00 12.38 H new ATOM 0 HA ASN A 60 12.834 4.240 2.925 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.704 5.167 5.599 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.191 4.256 5.425 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.874 6.973 3.551 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.665 5.220 3.467 1.00 24.09 H new ATOM 962 N ILE A 61 10.787 2.388 2.816 1.00 11.08 N ATOM 963 CA ILE A 61 10.429 0.970 2.827 1.00 11.78 C ATOM 964 C ILE A 61 11.524 0.137 2.225 1.00 13.74 C ATOM 965 O ILE A 61 12.131 0.459 1.179 1.00 14.60 O ATOM 966 CB ILE A 61 9.086 0.800 2.124 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.075 1.638 2.899 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.729 -0.687 2.099 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.694 1.730 2.285 1.00 11.42 C ATOM 0 H ILE A 61 10.492 2.907 1.989 1.00 11.08 H new ATOM 0 HA ILE A 61 10.319 0.613 3.851 1.00 11.78 H new ATOM 0 HB ILE A 61 9.103 1.138 1.088 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.980 1.224 3.903 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.473 2.647 3.007 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.770 -0.823 1.599 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.500 -1.237 1.560 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.662 -1.062 3.120 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.056 2.348 2.916 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.766 2.177 1.293 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.265 0.731 2.203 1.00 11.42 H new ATOM 981 N GLN A 62 11.841 -1.010 2.871 1.00 13.97 N ATOM 982 CA GLN A 62 12.798 -2.016 2.470 1.00 15.52 C ATOM 983 C GLN A 62 12.107 -3.363 2.631 1.00 13.94 C ATOM 984 O GLN A 62 10.974 -3.440 3.077 1.00 12.15 O ATOM 985 CB GLN A 62 14.150 -2.024 3.265 1.00 19.53 C ATOM 986 CG GLN A 62 14.068 -2.531 4.728 1.00 26.38 C ATOM 987 CD GLN A 62 13.119 -1.761 5.676 1.00 30.61 C ATOM 988 OE1 GLN A 62 12.184 -2.307 6.291 1.00 33.23 O ATOM 989 NE2 GLN A 62 13.511 -0.461 5.865 1.00 32.71 N ATOM 0 H GLN A 62 11.388 -1.255 3.751 1.00 13.97 H new ATOM 0 HA GLN A 62 13.091 -1.793 1.444 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.864 -2.645 2.724 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.551 -1.011 3.273 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.757 -3.576 4.710 1.00 26.38 H new ATOM 0 HG3 GLN A 62 15.071 -2.504 5.154 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.287 -0.079 5.325 1.00 32.71 H new ATOM 0 HE22 GLN A 62 13.026 0.124 6.546 1.00 32.71 H new ATOM 998 N LYS A 63 12.814 -4.452 2.246 1.00 11.73 N ATOM 999 CA LYS A 63 12.406 -5.837 2.360 1.00 11.97 C ATOM 1000 C LYS A 63 11.836 -6.205 3.719 1.00 10.41 C ATOM 1001 O LYS A 63 12.171 -5.650 4.765 1.00 9.59 O ATOM 1002 CB LYS A 63 13.617 -6.760 2.067 1.00 13.73 C ATOM 1003 CG LYS A 63 14.728 -6.917 3.091 1.00 16.98 C ATOM 1004 CD LYS A 63 15.808 -7.876 2.523 1.00 20.19 C ATOM 1005 CE LYS A 63 16.873 -8.459 3.431 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.214 -9.500 4.254 1.00 25.97 N ATOM 0 H LYS A 63 13.738 -4.361 1.824 1.00 11.73 H new ATOM 0 HA LYS A 63 11.607 -5.975 1.631 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.222 -7.756 1.865 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.077 -6.406 1.144 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.169 -5.947 3.320 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.327 -7.313 4.024 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.284 -8.714 2.062 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.323 -7.343 1.724 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.687 -8.887 2.846 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.308 -7.685 4.063 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.912 -9.929 4.895 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.450 -9.069 4.812 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.817 -10.234 3.633 1.00 25.97 H new ATOM 1020 N GLU A 64 10.826 -7.102 3.654 1.00 10.04 N ATOM 1021 CA GLU A 64 10.073 -7.649 4.798 1.00 10.94 C ATOM 1022 C GLU A 64 9.072 -6.754 5.463 1.00 9.74 C ATOM 1023 O GLU A 64 8.387 -7.174 6.381 1.00 9.42 O ATOM 1024 CB GLU A 64 11.002 -8.173 5.871 1.00 18.31 C ATOM 1025 CG GLU A 64 11.968 -9.302 5.365 1.00 24.16 C ATOM 1026 CD GLU A 64 12.644 -9.934 6.581 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.187 -9.282 7.495 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.421 -11.159 6.762 1.00 32.61 O ATOM 0 H GLU A 64 10.502 -7.478 2.763 1.00 10.04 H new ATOM 0 HA GLU A 64 9.493 -8.438 4.319 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.595 -7.347 6.262 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.407 -8.559 6.699 1.00 18.31 H new ATOM 0 HG2 GLU A 64 11.413 -10.055 4.805 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.715 -8.888 4.688 1.00 24.16 H new ATOM 1035 N SER A 65 8.943 -5.482 5.069 1.00 6.85 N ATOM 1036 CA SER A 65 8.111 -4.487 5.702 1.00 6.90 C ATOM 1037 C SER A 65 6.636 -4.798 5.677 1.00 4.72 C ATOM 1038 O SER A 65 6.026 -5.257 4.729 1.00 3.91 O ATOM 1039 CB SER A 65 8.212 -3.083 5.000 1.00 7.28 C ATOM 1040 OG SER A 65 9.473 -2.511 5.258 1.00 10.56 O ATOM 0 H SER A 65 9.445 -5.115 4.261 1.00 6.85 H new ATOM 0 HA SER A 65 8.493 -4.483 6.723 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.065 -3.192 3.926 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.423 -2.426 5.365 1.00 7.28 H new ATOM 0 HG SER A 65 10.100 -2.769 4.551 1.00 10.56 H new ATOM 1046 N THR A 66 5.991 -4.427 6.758 1.00 4.48 N ATOM 1047 CA THR A 66 4.565 -4.605 6.930 1.00 3.80 C ATOM 1048 C THR A 66 3.819 -3.273 6.785 1.00 4.60 C ATOM 1049 O THR A 66 4.013 -2.413 7.644 1.00 5.33 O ATOM 1050 CB THR A 66 4.110 -5.225 8.270 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.633 -6.539 8.420 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.574 -5.473 8.298 1.00 3.40 C ATOM 0 H THR A 66 6.448 -3.986 7.556 1.00 4.48 H new ATOM 0 HA THR A 66 4.319 -5.316 6.142 1.00 3.80 H new ATOM 0 HB THR A 66 4.444 -4.524 9.035 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.335 -6.914 9.275 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.293 -5.910 9.256 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.050 -4.527 8.163 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.301 -6.157 7.494 1.00 3.40 H new ATOM 1060 N LEU A 67 3.020 -3.175 5.738 1.00 4.17 N ATOM 1061 CA LEU A 67 2.185 -2.039 5.372 1.00 3.85 C ATOM 1062 C LEU A 67 0.770 -2.441 5.767 1.00 3.80 C ATOM 1063 O LEU A 67 0.501 -3.644 5.811 1.00 5.54 O ATOM 1064 CB LEU A 67 2.113 -1.635 3.834 1.00 7.18 C ATOM 1065 CG LEU A 67 3.339 -0.912 3.187 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.719 -1.691 3.332 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.160 -0.502 1.737 1.00 11.66 C ATOM 0 H LEU A 67 2.929 -3.942 5.071 1.00 4.17 H new ATOM 0 HA LEU A 67 2.624 -1.175 5.870 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.927 -2.544 3.262 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.243 -0.992 3.702 1.00 7.18 H new ATOM 0 HG LEU A 67 3.386 -0.003 3.787 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.513 -1.117 2.855 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.952 -1.824 4.388 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.638 -2.666 2.852 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.066 -0.009 1.384 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.968 -1.387 1.130 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.318 0.185 1.654 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.186 -1.449 5.962 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.508 -1.750 6.422 1.00 4.17 C ATOM 1081 C HIS A 68 -2.427 -1.184 5.429 1.00 5.32 C ATOM 1082 O HIS A 68 -2.369 -0.008 5.128 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.774 -1.120 7.844 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.766 -1.685 8.872 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.542 -1.257 8.881 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.859 -2.588 9.891 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.179 -1.928 9.876 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.333 -2.716 10.531 1.00 16.30 N ATOM 0 H HIS A 68 -0.016 -0.457 5.795 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.647 -2.826 6.527 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.683 -0.035 7.792 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.793 -1.340 8.163 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.956 -0.565 8.257 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.757 -3.127 10.153 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.231 -1.834 10.104 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.342 -1.984 4.942 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.356 -1.586 4.068 1.00 3.97 C ATOM 1098 C LEU A 69 -5.620 -1.241 4.839 1.00 5.07 C ATOM 1099 O LEU A 69 -6.210 -2.165 5.371 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.776 -2.758 3.116 1.00 6.08 C ATOM 1101 CG LEU A 69 -6.023 -2.513 2.157 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.664 -1.546 1.081 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.468 -3.843 1.484 1.00 9.96 C ATOM 0 H LEU A 69 -3.380 -2.977 5.172 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.962 -0.735 3.513 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.917 -3.011 2.494 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.991 -3.631 3.732 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.836 -2.116 2.765 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.525 -1.387 0.432 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.367 -0.597 1.528 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.837 -1.945 0.494 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.321 -3.654 0.833 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.644 -4.246 0.895 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.751 -4.563 2.252 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.980 0.045 4.827 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.169 0.468 5.501 1.00 6.26 C ATOM 1117 C VAL A 70 -8.133 1.006 4.456 1.00 9.22 C ATOM 1118 O VAL A 70 -7.807 1.854 3.584 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.865 1.531 6.545 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.126 2.082 7.352 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.842 0.933 7.535 1.00 8.54 C ATOM 0 H VAL A 70 -5.461 0.788 4.360 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.612 -0.377 6.028 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.482 2.398 6.006 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.798 2.834 8.070 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.836 2.529 6.656 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.606 1.260 7.882 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.601 1.672 8.300 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.267 0.047 8.007 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.934 0.657 6.998 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.365 0.566 4.494 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.390 1.193 3.620 1.00 16.06 C ATOM 1133 C LEU A 71 -10.714 2.655 3.999 1.00 18.09 C ATOM 1134 O LEU A 71 -10.819 3.018 5.187 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.667 0.347 3.538 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.370 -1.096 3.001 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.670 -1.888 3.218 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.942 -1.133 1.481 1.00 19.57 C ATOM 0 H LEU A 71 -9.699 -0.193 5.088 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.942 1.227 2.627 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.125 0.281 4.525 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.388 0.838 2.884 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.519 -1.521 3.534 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.537 -2.910 2.864 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.916 -1.900 4.280 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.481 -1.415 2.664 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.753 -2.164 1.181 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.741 -0.717 0.868 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -10.036 -0.543 1.344 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.837 3.499 2.992 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.974 4.941 3.125 1.00 25.83 C ATOM 1152 C ARG A 72 -12.270 5.389 3.777 1.00 27.74 C ATOM 1153 O ARG A 72 -13.342 4.960 3.377 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.834 5.547 1.744 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.724 7.022 1.675 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.403 7.597 0.303 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.129 9.103 0.370 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.784 9.887 -0.639 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.763 9.363 -1.877 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.625 11.225 -0.507 1.00 35.02 N ATOM 0 H ARG A 72 -10.845 3.189 2.020 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.191 5.289 3.799 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.951 5.117 1.271 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.695 5.241 1.149 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.664 7.454 2.019 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -9.951 7.343 2.373 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.533 7.087 -0.111 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.236 7.408 -0.375 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.222 9.546 1.284 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.009 8.384 -2.021 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.501 9.945 -2.673 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -9.772 11.669 0.399 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.358 11.789 -1.314 1.00 35.02 H new ATOM 1174 N LEU A 73 -12.151 6.281 4.762 1.00 28.93 N ATOM 1175 CA LEU A 73 -13.240 6.950 5.402 1.00 30.76 C ATOM 1176 C LEU A 73 -13.146 8.405 5.032 1.00 32.18 C ATOM 1177 O LEU A 73 -12.198 9.087 5.427 1.00 32.31 O ATOM 1178 CB LEU A 73 -12.990 6.749 6.902 1.00 30.53 C ATOM 1179 CG LEU A 73 -13.109 5.278 7.411 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -12.438 5.128 8.858 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -14.563 4.792 7.338 1.00 29.11 C ATOM 0 H LEU A 73 -11.244 6.556 5.138 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.226 6.582 5.118 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -11.992 7.118 7.139 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -13.698 7.365 7.457 1.00 30.53 H new ATOM 0 HG LEU A 73 -12.546 4.616 6.752 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -12.530 4.096 9.197 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -11.383 5.398 8.800 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -12.943 5.788 9.563 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -14.622 3.765 7.698 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -15.192 5.430 7.959 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -14.910 4.835 6.306 1.00 29.11 H new ATOM 1193 N ARG A 74 -14.113 8.886 4.262 1.00 33.82 N ATOM 1194 CA ARG A 74 -14.139 10.238 3.745 1.00 35.33 C ATOM 1195 C ARG A 74 -14.191 11.353 4.795 1.00 36.22 C ATOM 1196 O ARG A 74 -13.537 12.388 4.658 1.00 36.70 O ATOM 1197 CB ARG A 74 -15.285 10.407 2.667 1.00 36.91 C ATOM 1198 CG ARG A 74 -14.990 9.571 1.441 1.00 38.62 C ATOM 1199 CD ARG A 74 -13.997 10.254 0.495 1.00 39.75 C ATOM 1200 NE ARG A 74 -13.731 9.488 -0.786 1.00 41.13 N ATOM 1201 CZ ARG A 74 -13.065 10.068 -1.828 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -12.780 11.354 -1.837 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -12.780 9.352 -2.903 1.00 41.93 N ATOM 0 H ARG A 74 -14.918 8.329 3.976 1.00 33.82 H new ATOM 0 HA ARG A 74 -13.166 10.369 3.271 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.242 10.109 3.096 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -15.375 11.456 2.385 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -14.588 8.606 1.750 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -15.919 9.373 0.907 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -14.376 11.244 0.241 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -13.053 10.400 1.021 1.00 39.75 H new ATOM 0 HE ARG A 74 -14.054 8.524 -0.871 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.058 11.943 -1.052 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.281 11.760 -2.629 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -13.057 8.372 -2.951 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -12.283 9.780 -3.684 1.00 41.93 H new ATOM 1217 N GLY A 75 -14.886 11.144 5.908 1.00 36.31 N ATOM 1218 CA GLY A 75 -14.912 12.061 7.018 1.00 36.07 C ATOM 1219 C GLY A 75 -13.719 12.063 8.004 1.00 36.16 C ATOM 1220 O GLY A 75 -13.620 12.935 8.875 1.00 36.26 O ATOM 0 H GLY A 75 -15.456 10.311 6.057 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -15.009 13.068 6.613 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -15.816 11.860 7.593 1.00 36.07 H new ATOM 1224 N GLY A 76 -12.852 11.111 7.842 1.00 36.05 N ATOM 1225 CA GLY A 76 -11.829 10.745 8.798 1.00 36.19 C ATOM 1226 C GLY A 76 -10.513 10.374 8.133 1.00 36.20 C ATOM 1227 O GLY A 76 -9.979 9.279 8.440 1.00 0.00 O ATOM 1228 OXT GLY A 76 -9.933 11.201 7.415 1.00 0.00 O ATOM 0 H GLY A 76 -12.830 10.534 7.001 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -11.664 11.576 9.484 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -12.180 9.904 9.396 1.00 36.19 H new TER 1232 GLY A 76