USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 486 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 1 MET N :NH3+ -160:sc= 1.17 (180deg=0.0403) USER MOD Set 1.2: A 57 TYR OH : rot 34:sc= -1.08 USER MOD Set 2.1: A 1 MET CE :methyl -166:sc= -2.63! (180deg=-2.99) USER MOD Set 2.2: A 53 GLN : amide:sc= -2.78 X(o=-5.4,f=-5.9) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -161:sc=-0.00872 (180deg=-0.574) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -4.24! K(o=-4.2!,f=-3) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -1.76 K(o=-1.8,f=-0.56) USER MOD Single : A 18 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0317) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -45:sc= 1.17 USER MOD Single : A 29 GLN : amide:sc= -0.799 K(o=-0.8,f=-0.19) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -102:sc= 1.26 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 64:sc= 0.757 USER MOD Single : A 55 ASN : amide:sc=-0.000888 K(o=-0.00089,f=-1.1) USER MOD Single : A 59 GLN : amide:sc= -0.0791 X(o=-0.079,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.475 8.146 0.640 1.00 0.00 N ATOM 2 CA MET A 1 -4.589 7.265 -0.161 1.00 0.00 C ATOM 3 C MET A 1 -5.399 6.312 -1.034 1.00 0.00 C ATOM 4 O MET A 1 -6.159 5.482 -0.531 1.00 0.00 O ATOM 5 CB MET A 1 -3.692 6.473 0.792 1.00 0.00 C ATOM 6 CG MET A 1 -2.306 6.193 0.233 1.00 0.00 C ATOM 7 SD MET A 1 -1.110 5.782 1.519 1.00 0.00 S ATOM 8 CE MET A 1 -0.941 7.363 2.342 1.00 0.00 C ATOM 0 H1 MET A 1 -4.942 8.983 0.952 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.283 8.447 0.059 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.821 7.626 1.472 1.00 0.00 H new ATOM 0 HA MET A 1 -3.981 7.881 -0.824 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.593 7.025 1.727 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.176 5.526 1.031 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.365 5.370 -0.480 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.957 7.067 -0.317 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.066 7.344 2.991 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.823 8.150 1.597 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.831 7.559 2.939 1.00 0.00 H new ATOM 20 N TYR A 2 -5.232 6.438 -2.346 1.00 0.00 N ATOM 21 CA TYR A 2 -5.946 5.591 -3.293 1.00 0.00 C ATOM 22 C TYR A 2 -5.137 4.341 -3.620 1.00 0.00 C ATOM 23 O TYR A 2 -3.907 4.379 -3.669 1.00 0.00 O ATOM 24 CB TYR A 2 -6.245 6.371 -4.574 1.00 0.00 C ATOM 25 CG TYR A 2 -7.338 7.404 -4.411 1.00 0.00 C ATOM 26 CD1 TYR A 2 -7.045 8.686 -3.961 1.00 0.00 C ATOM 27 CD2 TYR A 2 -8.660 7.096 -4.701 1.00 0.00 C ATOM 28 CE1 TYR A 2 -8.041 9.632 -3.806 1.00 0.00 C ATOM 29 CE2 TYR A 2 -9.661 8.037 -4.549 1.00 0.00 C ATOM 30 CZ TYR A 2 -9.347 9.302 -4.102 1.00 0.00 C ATOM 31 OH TYR A 2 -10.340 10.241 -3.950 1.00 0.00 O ATOM 0 H TYR A 2 -4.608 7.119 -2.778 1.00 0.00 H new ATOM 0 HA TYR A 2 -6.886 5.282 -2.835 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.334 6.867 -4.909 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -6.532 5.670 -5.358 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -6.023 8.947 -3.729 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -8.910 6.105 -5.051 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -7.798 10.624 -3.455 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -10.685 7.782 -4.780 1.00 0.00 H new ATOM 0 HH TYR A 2 -11.202 9.849 -4.202 1.00 0.00 H new ATOM 41 N LYS A 3 -5.836 3.231 -3.844 1.00 0.00 N ATOM 42 CA LYS A 3 -5.184 1.968 -4.168 1.00 0.00 C ATOM 43 C LYS A 3 -4.255 2.126 -5.369 1.00 0.00 C ATOM 44 O LYS A 3 -3.248 1.427 -5.484 1.00 0.00 O ATOM 45 CB LYS A 3 -6.230 0.890 -4.456 1.00 0.00 C ATOM 46 CG LYS A 3 -5.638 -0.499 -4.641 1.00 0.00 C ATOM 47 CD LYS A 3 -6.726 -1.552 -4.787 1.00 0.00 C ATOM 48 CE LYS A 3 -7.011 -1.857 -6.248 1.00 0.00 C ATOM 49 NZ LYS A 3 -7.824 -0.787 -6.891 1.00 0.00 N ATOM 0 H LYS A 3 -6.854 3.182 -3.807 1.00 0.00 H new ATOM 0 HA LYS A 3 -4.587 1.665 -3.308 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.948 0.864 -3.636 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.783 1.163 -5.355 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.999 -0.509 -5.524 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.006 -0.743 -3.787 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -6.421 -2.465 -4.276 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.638 -1.204 -4.302 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.070 -1.970 -6.786 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.538 -2.808 -6.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.265 -1.159 -7.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -8.565 -0.471 -6.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.210 0.017 -7.133 1.00 0.00 H new ATOM 63 N LYS A 4 -4.601 3.051 -6.259 1.00 0.00 N ATOM 64 CA LYS A 4 -3.799 3.305 -7.449 1.00 0.00 C ATOM 65 C LYS A 4 -2.398 3.771 -7.067 1.00 0.00 C ATOM 66 O LYS A 4 -1.411 3.368 -7.683 1.00 0.00 O ATOM 67 CB LYS A 4 -4.476 4.355 -8.330 1.00 0.00 C ATOM 68 CG LYS A 4 -3.905 4.432 -9.736 1.00 0.00 C ATOM 69 CD LYS A 4 -4.431 5.645 -10.485 1.00 0.00 C ATOM 70 CE LYS A 4 -4.035 5.609 -11.953 1.00 0.00 C ATOM 71 NZ LYS A 4 -4.223 6.931 -12.615 1.00 0.00 N ATOM 0 H LYS A 4 -5.432 3.637 -6.178 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.714 2.373 -8.008 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.541 4.133 -8.392 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.381 5.331 -7.855 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.817 4.478 -9.686 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.161 3.525 -10.284 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.517 5.683 -10.401 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.044 6.554 -10.025 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.992 5.305 -12.040 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.630 4.857 -12.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.941 6.862 -13.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.223 7.210 -12.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.636 7.645 -12.138 1.00 0.00 H new ATOM 85 N ASP A 5 -2.319 4.621 -6.049 1.00 0.00 N ATOM 86 CA ASP A 5 -1.038 5.141 -5.585 1.00 0.00 C ATOM 87 C ASP A 5 -0.179 4.027 -4.995 1.00 0.00 C ATOM 88 O ASP A 5 0.967 3.833 -5.401 1.00 0.00 O ATOM 89 CB ASP A 5 -1.258 6.238 -4.543 1.00 0.00 C ATOM 90 CG ASP A 5 -1.549 7.586 -5.173 1.00 0.00 C ATOM 91 OD1 ASP A 5 -0.642 8.142 -5.829 1.00 0.00 O ATOM 92 OD2 ASP A 5 -2.683 8.084 -5.011 1.00 0.00 O ATOM 0 H ASP A 5 -3.127 4.964 -5.529 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.513 5.563 -6.442 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.087 5.957 -3.894 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -0.373 6.319 -3.912 1.00 0.00 H new ATOM 97 N VAL A 6 -0.740 3.297 -4.034 1.00 0.00 N ATOM 98 CA VAL A 6 -0.035 2.207 -3.387 1.00 0.00 C ATOM 99 C VAL A 6 0.496 1.210 -4.414 1.00 0.00 C ATOM 100 O VAL A 6 1.675 0.855 -4.398 1.00 0.00 O ATOM 101 CB VAL A 6 -0.952 1.467 -2.398 1.00 0.00 C ATOM 102 CG1 VAL A 6 -0.124 0.641 -1.444 1.00 0.00 C ATOM 103 CG2 VAL A 6 -1.831 2.445 -1.629 1.00 0.00 C ATOM 0 H VAL A 6 -1.688 3.447 -3.688 1.00 0.00 H new ATOM 0 HA VAL A 6 0.803 2.644 -2.844 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.605 0.805 -2.966 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.782 0.121 -0.748 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.459 -0.088 -2.006 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.550 1.293 -0.888 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.469 1.895 -0.937 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.202 3.137 -1.070 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.452 3.004 -2.329 1.00 0.00 H new ATOM 113 N ILE A 7 -0.383 0.764 -5.305 1.00 0.00 N ATOM 114 CA ILE A 7 -0.007 -0.188 -6.341 1.00 0.00 C ATOM 115 C ILE A 7 1.078 0.392 -7.250 1.00 0.00 C ATOM 116 O ILE A 7 1.863 -0.347 -7.843 1.00 0.00 O ATOM 117 CB ILE A 7 -1.227 -0.599 -7.192 1.00 0.00 C ATOM 118 CG1 ILE A 7 -2.194 -1.442 -6.358 1.00 0.00 C ATOM 119 CG2 ILE A 7 -0.786 -1.363 -8.435 1.00 0.00 C ATOM 120 CD1 ILE A 7 -3.395 -1.936 -7.134 1.00 0.00 C ATOM 0 H ILE A 7 -1.362 1.048 -5.330 1.00 0.00 H new ATOM 0 HA ILE A 7 0.385 -1.073 -5.840 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.742 0.305 -7.515 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.657 -2.299 -5.952 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.539 -0.851 -5.510 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.662 -1.643 -9.020 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.134 -0.731 -9.038 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.246 -2.262 -8.137 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.035 -2.526 -6.478 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.956 -1.084 -7.518 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.061 -2.555 -7.967 1.00 0.00 H new ATOM 132 N ASP A 8 1.117 1.716 -7.349 1.00 0.00 N ATOM 133 CA ASP A 8 2.106 2.390 -8.177 1.00 0.00 C ATOM 134 C ASP A 8 3.461 2.403 -7.480 1.00 0.00 C ATOM 135 O ASP A 8 4.506 2.437 -8.129 1.00 0.00 O ATOM 136 CB ASP A 8 1.656 3.823 -8.482 1.00 0.00 C ATOM 137 CG ASP A 8 1.504 4.076 -9.969 1.00 0.00 C ATOM 138 OD1 ASP A 8 2.409 3.685 -10.734 1.00 0.00 O ATOM 139 OD2 ASP A 8 0.479 4.668 -10.369 1.00 0.00 O ATOM 0 H ASP A 8 0.474 2.343 -6.865 1.00 0.00 H new ATOM 0 HA ASP A 8 2.201 1.845 -9.116 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.706 4.016 -7.984 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.381 4.524 -8.069 1.00 0.00 H new ATOM 144 N HIS A 9 3.431 2.372 -6.152 1.00 0.00 N ATOM 145 CA HIS A 9 4.652 2.375 -5.362 1.00 0.00 C ATOM 146 C HIS A 9 5.184 0.955 -5.191 1.00 0.00 C ATOM 147 O HIS A 9 6.393 0.736 -5.129 1.00 0.00 O ATOM 148 CB HIS A 9 4.396 3.016 -3.993 1.00 0.00 C ATOM 149 CG HIS A 9 5.528 2.849 -3.024 1.00 0.00 C ATOM 150 ND1 HIS A 9 6.416 3.859 -2.719 1.00 0.00 N ATOM 151 CD2 HIS A 9 5.910 1.780 -2.287 1.00 0.00 C ATOM 152 CE1 HIS A 9 7.296 3.417 -1.838 1.00 0.00 C ATOM 153 NE2 HIS A 9 7.011 2.159 -1.559 1.00 0.00 N ATOM 0 H HIS A 9 2.573 2.345 -5.602 1.00 0.00 H new ATOM 0 HA HIS A 9 5.403 2.963 -5.889 1.00 0.00 H new ATOM 0 HB2 HIS A 9 4.203 4.080 -4.131 1.00 0.00 H new ATOM 0 HB3 HIS A 9 3.494 2.581 -3.562 1.00 0.00 H new ATOM 0 HD2 HIS A 9 5.437 0.809 -2.274 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.110 3.988 -1.418 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.525 1.565 -0.908 1.00 0.00 H new ATOM 162 N PHE A 10 4.269 -0.005 -5.112 1.00 0.00 N ATOM 163 CA PHE A 10 4.639 -1.405 -4.945 1.00 0.00 C ATOM 164 C PHE A 10 4.811 -2.094 -6.294 1.00 0.00 C ATOM 165 O PHE A 10 5.700 -2.926 -6.469 1.00 0.00 O ATOM 166 CB PHE A 10 3.578 -2.132 -4.119 1.00 0.00 C ATOM 167 CG PHE A 10 3.720 -1.907 -2.642 1.00 0.00 C ATOM 168 CD1 PHE A 10 4.581 -2.690 -1.893 1.00 0.00 C ATOM 169 CD2 PHE A 10 2.997 -0.912 -2.006 1.00 0.00 C ATOM 170 CE1 PHE A 10 4.720 -2.484 -0.533 1.00 0.00 C ATOM 171 CE2 PHE A 10 3.130 -0.702 -0.648 1.00 0.00 C ATOM 172 CZ PHE A 10 3.993 -1.488 0.090 1.00 0.00 C ATOM 0 H PHE A 10 3.264 0.162 -5.161 1.00 0.00 H new ATOM 0 HA PHE A 10 5.594 -1.443 -4.420 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.590 -1.800 -4.437 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.637 -3.201 -4.324 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.150 -3.470 -2.376 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.322 -0.293 -2.579 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.396 -3.101 0.041 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.560 0.076 -0.163 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.099 -1.324 1.152 1.00 0.00 H new ATOM 182 N GLY A 11 3.948 -1.745 -7.244 1.00 0.00 N ATOM 183 CA GLY A 11 4.018 -2.344 -8.564 1.00 0.00 C ATOM 184 C GLY A 11 3.077 -3.525 -8.708 1.00 0.00 C ATOM 185 O GLY A 11 2.491 -3.736 -9.769 1.00 0.00 O ATOM 0 H GLY A 11 3.203 -1.059 -7.123 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.773 -1.593 -9.315 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.040 -2.670 -8.760 1.00 0.00 H new ATOM 189 N THR A 12 2.934 -4.292 -7.633 1.00 0.00 N ATOM 190 CA THR A 12 2.057 -5.457 -7.634 1.00 0.00 C ATOM 191 C THR A 12 1.403 -5.637 -6.267 1.00 0.00 C ATOM 192 O THR A 12 2.021 -5.375 -5.234 1.00 0.00 O ATOM 193 CB THR A 12 2.845 -6.715 -8.007 1.00 0.00 C ATOM 194 OG1 THR A 12 4.104 -6.729 -7.359 1.00 0.00 O ATOM 195 CG2 THR A 12 3.094 -6.845 -9.495 1.00 0.00 C ATOM 0 H THR A 12 3.415 -4.128 -6.749 1.00 0.00 H new ATOM 0 HA THR A 12 1.275 -5.297 -8.376 1.00 0.00 H new ATOM 0 HB THR A 12 2.225 -7.551 -7.683 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.592 -7.542 -7.609 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.657 -7.757 -9.691 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.140 -6.887 -10.021 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.664 -5.984 -9.845 1.00 0.00 H new ATOM 203 N GLN A 13 0.150 -6.080 -6.269 1.00 0.00 N ATOM 204 CA GLN A 13 -0.589 -6.289 -5.028 1.00 0.00 C ATOM 205 C GLN A 13 0.194 -7.176 -4.062 1.00 0.00 C ATOM 206 O GLN A 13 0.351 -6.844 -2.886 1.00 0.00 O ATOM 207 CB GLN A 13 -1.952 -6.920 -5.324 1.00 0.00 C ATOM 208 CG GLN A 13 -1.870 -8.185 -6.161 1.00 0.00 C ATOM 209 CD GLN A 13 -3.172 -8.501 -6.870 1.00 0.00 C ATOM 210 OE1 GLN A 13 -3.176 -8.903 -8.033 1.00 0.00 O ATOM 211 NE2 GLN A 13 -4.287 -8.319 -6.171 1.00 0.00 N ATOM 0 H GLN A 13 -0.375 -6.301 -7.115 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.736 -5.317 -4.557 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.448 -7.150 -4.381 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.575 -6.191 -5.843 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.076 -8.077 -6.899 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.597 -9.023 -5.520 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.237 -7.984 -5.209 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.193 -8.514 -6.596 1.00 0.00 H new ATOM 220 N ARG A 14 0.684 -8.306 -4.566 1.00 0.00 N ATOM 221 CA ARG A 14 1.449 -9.244 -3.757 1.00 0.00 C ATOM 222 C ARG A 14 2.541 -8.532 -2.959 1.00 0.00 C ATOM 223 O ARG A 14 2.798 -8.872 -1.805 1.00 0.00 O ATOM 224 CB ARG A 14 2.071 -10.313 -4.653 1.00 0.00 C ATOM 225 CG ARG A 14 2.734 -9.753 -5.902 1.00 0.00 C ATOM 226 CD ARG A 14 2.243 -10.451 -7.160 1.00 0.00 C ATOM 227 NE ARG A 14 2.953 -9.996 -8.352 1.00 0.00 N ATOM 228 CZ ARG A 14 4.224 -10.291 -8.616 1.00 0.00 C ATOM 229 NH1 ARG A 14 4.927 -11.040 -7.777 1.00 0.00 N ATOM 230 NH2 ARG A 14 4.795 -9.836 -9.724 1.00 0.00 N ATOM 0 H ARG A 14 0.562 -8.593 -5.537 1.00 0.00 H new ATOM 0 HA ARG A 14 0.767 -9.713 -3.048 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.811 -10.871 -4.079 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.297 -11.021 -4.949 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.529 -8.685 -5.975 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.815 -9.866 -5.822 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.372 -11.528 -7.051 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.175 -10.268 -7.282 1.00 0.00 H new ATOM 0 HE ARG A 14 2.445 -9.418 -9.022 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.494 -11.394 -6.924 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.900 -11.262 -7.985 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.260 -9.260 -10.374 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.769 -10.062 -9.926 1.00 0.00 H new ATOM 244 N ALA A 15 3.176 -7.547 -3.583 1.00 0.00 N ATOM 245 CA ALA A 15 4.238 -6.790 -2.929 1.00 0.00 C ATOM 246 C ALA A 15 3.722 -6.096 -1.673 1.00 0.00 C ATOM 247 O ALA A 15 4.342 -6.172 -0.611 1.00 0.00 O ATOM 248 CB ALA A 15 4.829 -5.771 -3.893 1.00 0.00 C ATOM 0 H ALA A 15 2.975 -7.254 -4.539 1.00 0.00 H new ATOM 0 HA ALA A 15 5.020 -7.489 -2.632 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.620 -5.213 -3.392 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.241 -6.287 -4.760 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.049 -5.082 -4.218 1.00 0.00 H new ATOM 254 N VAL A 16 2.587 -5.418 -1.800 1.00 0.00 N ATOM 255 CA VAL A 16 1.988 -4.708 -0.678 1.00 0.00 C ATOM 256 C VAL A 16 1.680 -5.661 0.472 1.00 0.00 C ATOM 257 O VAL A 16 2.028 -5.393 1.623 1.00 0.00 O ATOM 258 CB VAL A 16 0.686 -3.977 -1.081 1.00 0.00 C ATOM 259 CG1 VAL A 16 0.550 -2.689 -0.298 1.00 0.00 C ATOM 260 CG2 VAL A 16 0.643 -3.691 -2.577 1.00 0.00 C ATOM 0 H VAL A 16 2.062 -5.346 -2.672 1.00 0.00 H new ATOM 0 HA VAL A 16 2.721 -3.967 -0.358 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.152 -4.633 -0.845 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.370 -2.182 -0.589 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.519 -2.913 0.768 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.403 -2.043 -0.509 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.286 -3.177 -2.823 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.490 -3.062 -2.852 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.695 -4.630 -3.129 1.00 0.00 H new ATOM 270 N ALA A 17 1.025 -6.772 0.155 1.00 0.00 N ATOM 271 CA ALA A 17 0.669 -7.765 1.163 1.00 0.00 C ATOM 272 C ALA A 17 1.907 -8.284 1.887 1.00 0.00 C ATOM 273 O ALA A 17 1.881 -8.514 3.095 1.00 0.00 O ATOM 274 CB ALA A 17 -0.094 -8.916 0.521 1.00 0.00 C ATOM 0 H ALA A 17 0.729 -7.008 -0.792 1.00 0.00 H new ATOM 0 HA ALA A 17 0.027 -7.284 1.901 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.354 -9.650 1.283 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.005 -8.536 0.058 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.530 -9.387 -0.239 1.00 0.00 H new ATOM 280 N LYS A 18 2.991 -8.470 1.139 1.00 0.00 N ATOM 281 CA LYS A 18 4.237 -8.962 1.713 1.00 0.00 C ATOM 282 C LYS A 18 4.879 -7.909 2.613 1.00 0.00 C ATOM 283 O LYS A 18 5.576 -8.240 3.572 1.00 0.00 O ATOM 284 CB LYS A 18 5.209 -9.366 0.600 1.00 0.00 C ATOM 285 CG LYS A 18 5.417 -10.869 0.493 1.00 0.00 C ATOM 286 CD LYS A 18 4.944 -11.412 -0.850 1.00 0.00 C ATOM 287 CE LYS A 18 6.097 -11.983 -1.661 1.00 0.00 C ATOM 288 NZ LYS A 18 6.649 -13.220 -1.046 1.00 0.00 N ATOM 0 H LYS A 18 3.031 -8.288 0.136 1.00 0.00 H new ATOM 0 HA LYS A 18 4.008 -9.837 2.321 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.835 -8.990 -0.352 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.171 -8.886 0.777 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.474 -11.100 0.627 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.877 -11.369 1.297 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.195 -12.187 -0.686 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.460 -10.615 -1.415 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.756 -12.202 -2.673 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.886 -11.236 -1.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.287 -13.688 -1.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.177 -12.974 -0.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.870 -13.864 -0.802 1.00 0.00 H new ATOM 302 N ALA A 19 4.640 -6.640 2.297 1.00 0.00 N ATOM 303 CA ALA A 19 5.195 -5.542 3.077 1.00 0.00 C ATOM 304 C ALA A 19 4.368 -5.284 4.331 1.00 0.00 C ATOM 305 O ALA A 19 4.914 -5.103 5.420 1.00 0.00 O ATOM 306 CB ALA A 19 5.276 -4.280 2.229 1.00 0.00 C ATOM 0 H ALA A 19 4.066 -6.348 1.506 1.00 0.00 H new ATOM 0 HA ALA A 19 6.201 -5.824 3.389 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.692 -3.468 2.825 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.916 -4.462 1.366 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.277 -4.006 1.889 1.00 0.00 H new ATOM 312 N LEU A 20 3.048 -5.269 4.174 1.00 0.00 N ATOM 313 CA LEU A 20 2.147 -5.033 5.295 1.00 0.00 C ATOM 314 C LEU A 20 1.960 -6.303 6.121 1.00 0.00 C ATOM 315 O LEU A 20 1.745 -6.240 7.331 1.00 0.00 O ATOM 316 CB LEU A 20 0.792 -4.534 4.792 1.00 0.00 C ATOM 317 CG LEU A 20 0.834 -3.210 4.026 1.00 0.00 C ATOM 318 CD1 LEU A 20 -0.492 -2.959 3.326 1.00 0.00 C ATOM 319 CD2 LEU A 20 1.169 -2.063 4.967 1.00 0.00 C ATOM 0 H LEU A 20 2.579 -5.418 3.280 1.00 0.00 H new ATOM 0 HA LEU A 20 2.594 -4.270 5.932 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.358 -5.297 4.146 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.123 -4.422 5.646 1.00 0.00 H new ATOM 0 HG LEU A 20 1.615 -3.272 3.268 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.445 -2.013 2.786 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.692 -3.768 2.624 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.291 -2.915 4.066 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.195 -1.128 4.407 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.410 -1.998 5.746 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.143 -2.240 5.424 1.00 0.00 H new ATOM 331 N GLY A 21 2.044 -7.452 5.458 1.00 0.00 N ATOM 332 CA GLY A 21 1.883 -8.718 6.149 1.00 0.00 C ATOM 333 C GLY A 21 0.545 -9.379 5.866 1.00 0.00 C ATOM 334 O GLY A 21 0.315 -10.520 6.265 1.00 0.00 O ATOM 0 H GLY A 21 2.220 -7.529 4.456 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.686 -9.393 5.853 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.983 -8.556 7.222 1.00 0.00 H new ATOM 338 N ILE A 22 -0.341 -8.663 5.176 1.00 0.00 N ATOM 339 CA ILE A 22 -1.659 -9.196 4.848 1.00 0.00 C ATOM 340 C ILE A 22 -1.590 -10.129 3.646 1.00 0.00 C ATOM 341 O ILE A 22 -0.527 -10.320 3.055 1.00 0.00 O ATOM 342 CB ILE A 22 -2.663 -8.067 4.548 1.00 0.00 C ATOM 343 CG1 ILE A 22 -2.140 -7.173 3.422 1.00 0.00 C ATOM 344 CG2 ILE A 22 -2.931 -7.249 5.802 1.00 0.00 C ATOM 345 CD1 ILE A 22 -3.173 -6.204 2.892 1.00 0.00 C ATOM 0 H ILE A 22 -0.170 -7.717 4.835 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.000 -9.754 5.720 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.602 -8.514 4.223 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.279 -6.611 3.785 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.789 -7.801 2.603 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.642 -6.455 5.574 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.345 -7.895 6.576 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.998 -6.810 6.156 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.733 -5.602 2.096 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.025 -6.759 2.499 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.507 -5.551 3.698 1.00 0.00 H new ATOM 357 N SER A 23 -2.730 -10.710 3.288 1.00 0.00 N ATOM 358 CA SER A 23 -2.800 -11.626 2.155 1.00 0.00 C ATOM 359 C SER A 23 -3.003 -10.863 0.849 1.00 0.00 C ATOM 360 O SER A 23 -3.461 -9.721 0.851 1.00 0.00 O ATOM 361 CB SER A 23 -3.937 -12.631 2.354 1.00 0.00 C ATOM 362 OG SER A 23 -3.932 -13.151 3.672 1.00 0.00 O ATOM 0 H SER A 23 -3.619 -10.563 3.766 1.00 0.00 H new ATOM 0 HA SER A 23 -1.854 -12.164 2.097 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.893 -12.148 2.154 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.836 -13.446 1.638 1.00 0.00 H new ATOM 0 HG SER A 23 -4.669 -13.789 3.775 1.00 0.00 H new ATOM 368 N ASP A 24 -2.659 -11.504 -0.263 1.00 0.00 N ATOM 369 CA ASP A 24 -2.802 -10.887 -1.577 1.00 0.00 C ATOM 370 C ASP A 24 -4.257 -10.517 -1.850 1.00 0.00 C ATOM 371 O ASP A 24 -4.539 -9.552 -2.560 1.00 0.00 O ATOM 372 CB ASP A 24 -2.293 -11.834 -2.666 1.00 0.00 C ATOM 373 CG ASP A 24 -2.863 -13.231 -2.528 1.00 0.00 C ATOM 374 OD1 ASP A 24 -3.980 -13.470 -3.033 1.00 0.00 O ATOM 375 OD2 ASP A 24 -2.191 -14.089 -1.917 1.00 0.00 O ATOM 0 H ASP A 24 -2.279 -12.450 -0.281 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.205 -9.975 -1.589 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.555 -11.432 -3.645 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.205 -11.882 -2.622 1.00 0.00 H new ATOM 380 N ALA A 25 -5.177 -11.289 -1.280 1.00 0.00 N ATOM 381 CA ALA A 25 -6.602 -11.042 -1.463 1.00 0.00 C ATOM 382 C ALA A 25 -7.020 -9.729 -0.810 1.00 0.00 C ATOM 383 O ALA A 25 -7.841 -8.990 -1.351 1.00 0.00 O ATOM 384 CB ALA A 25 -7.414 -12.197 -0.898 1.00 0.00 C ATOM 0 H ALA A 25 -4.961 -12.091 -0.688 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.798 -10.964 -2.532 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.476 -11.999 -1.041 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.144 -13.118 -1.414 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.205 -12.302 0.167 1.00 0.00 H new ATOM 390 N ALA A 26 -6.448 -9.445 0.357 1.00 0.00 N ATOM 391 CA ALA A 26 -6.763 -8.222 1.083 1.00 0.00 C ATOM 392 C ALA A 26 -6.431 -6.988 0.250 1.00 0.00 C ATOM 393 O ALA A 26 -7.209 -6.036 0.194 1.00 0.00 O ATOM 394 CB ALA A 26 -6.012 -8.184 2.406 1.00 0.00 C ATOM 0 H ALA A 26 -5.765 -10.046 0.818 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.834 -8.216 1.285 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.257 -7.264 2.937 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.301 -9.042 3.013 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.939 -8.218 2.216 1.00 0.00 H new ATOM 400 N VAL A 27 -5.271 -7.014 -0.399 1.00 0.00 N ATOM 401 CA VAL A 27 -4.836 -5.899 -1.231 1.00 0.00 C ATOM 402 C VAL A 27 -5.698 -5.780 -2.483 1.00 0.00 C ATOM 403 O VAL A 27 -5.962 -4.679 -2.966 1.00 0.00 O ATOM 404 CB VAL A 27 -3.359 -6.053 -1.648 1.00 0.00 C ATOM 405 CG1 VAL A 27 -2.918 -4.883 -2.515 1.00 0.00 C ATOM 406 CG2 VAL A 27 -2.469 -6.180 -0.421 1.00 0.00 C ATOM 0 H VAL A 27 -4.616 -7.795 -0.364 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.944 -4.995 -0.632 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.263 -6.965 -2.237 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.873 -5.013 -2.797 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.534 -4.843 -3.413 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.030 -3.954 -1.957 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.431 -6.288 -0.734 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.571 -5.288 0.196 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.767 -7.056 0.155 1.00 0.00 H new ATOM 416 N SER A 28 -6.135 -6.920 -3.005 1.00 0.00 N ATOM 417 CA SER A 28 -6.967 -6.941 -4.202 1.00 0.00 C ATOM 418 C SER A 28 -8.380 -6.457 -3.891 1.00 0.00 C ATOM 419 O SER A 28 -9.042 -5.859 -4.739 1.00 0.00 O ATOM 420 CB SER A 28 -7.014 -8.353 -4.792 1.00 0.00 C ATOM 421 OG SER A 28 -7.969 -9.156 -4.119 1.00 0.00 O ATOM 0 H SER A 28 -5.927 -7.841 -2.619 1.00 0.00 H new ATOM 0 HA SER A 28 -6.525 -6.265 -4.934 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.262 -8.299 -5.852 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.029 -8.814 -4.718 1.00 0.00 H new ATOM 0 HG SER A 28 -7.874 -9.036 -3.151 1.00 0.00 H new ATOM 427 N GLN A 29 -8.834 -6.720 -2.672 1.00 0.00 N ATOM 428 CA GLN A 29 -10.160 -6.313 -2.246 1.00 0.00 C ATOM 429 C GLN A 29 -10.220 -4.810 -1.979 1.00 0.00 C ATOM 430 O GLN A 29 -11.310 -4.231 -1.898 1.00 0.00 O ATOM 431 CB GLN A 29 -10.580 -7.083 -0.990 1.00 0.00 C ATOM 432 CG GLN A 29 -11.310 -8.379 -1.287 1.00 0.00 C ATOM 433 CD GLN A 29 -11.050 -9.452 -0.248 1.00 0.00 C ATOM 434 OE1 GLN A 29 -11.470 -9.336 0.903 1.00 0.00 O ATOM 435 NE2 GLN A 29 -10.340 -10.501 -0.648 1.00 0.00 N ATOM 0 H GLN A 29 -8.298 -7.216 -1.960 1.00 0.00 H new ATOM 0 HA GLN A 29 -10.853 -6.545 -3.055 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.693 -7.303 -0.396 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.221 -6.446 -0.381 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.381 -8.183 -1.340 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.004 -8.747 -2.266 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.011 -10.557 -1.612 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.123 -11.251 0.009 1.00 0.00 H new ATOM 444 N TRP A 30 -9.063 -4.181 -1.840 1.00 0.00 N ATOM 445 CA TRP A 30 -8.992 -2.746 -1.581 1.00 0.00 C ATOM 446 C TRP A 30 -9.806 -1.960 -2.605 1.00 0.00 C ATOM 447 O TRP A 30 -9.608 -2.103 -3.810 1.00 0.00 O ATOM 448 CB TRP A 30 -7.537 -2.272 -1.606 1.00 0.00 C ATOM 449 CG TRP A 30 -6.804 -2.506 -0.320 1.00 0.00 C ATOM 450 CD1 TRP A 30 -7.338 -2.900 0.874 1.00 0.00 C ATOM 451 CD2 TRP A 30 -5.396 -2.360 -0.099 1.00 0.00 C ATOM 452 NE1 TRP A 30 -6.348 -3.006 1.821 1.00 0.00 N ATOM 453 CE2 TRP A 30 -5.148 -2.680 1.248 1.00 0.00 C ATOM 454 CE3 TRP A 30 -4.322 -1.987 -0.912 1.00 0.00 C ATOM 455 CZ2 TRP A 30 -3.869 -2.641 1.799 1.00 0.00 C ATOM 456 CZ3 TRP A 30 -3.054 -1.947 -0.364 1.00 0.00 C ATOM 457 CH2 TRP A 30 -2.838 -2.274 0.981 1.00 0.00 C ATOM 0 H TRP A 30 -8.155 -4.642 -1.902 1.00 0.00 H new ATOM 0 HA TRP A 30 -9.414 -2.565 -0.592 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -7.011 -2.784 -2.412 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -7.515 -1.207 -1.838 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -8.385 -3.099 1.048 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.485 -3.283 2.793 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.480 -1.735 -1.950 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.699 -2.892 2.836 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.217 -1.659 -0.982 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.835 -2.235 1.380 1.00 0.00 H new ATOM 468 N LYS A 31 -10.710 -1.128 -2.113 1.00 0.00 N ATOM 469 CA LYS A 31 -11.550 -0.315 -2.985 1.00 0.00 C ATOM 470 C LYS A 31 -10.790 0.914 -3.469 1.00 0.00 C ATOM 471 O LYS A 31 -9.568 0.971 -3.370 1.00 0.00 O ATOM 472 CB LYS A 31 -12.830 0.110 -2.248 1.00 0.00 C ATOM 473 CG LYS A 31 -13.480 -1.017 -1.467 1.00 0.00 C ATOM 474 CD LYS A 31 -14.880 -1.322 -1.987 1.00 0.00 C ATOM 475 CE LYS A 31 -15.950 -0.647 -1.143 1.00 0.00 C ATOM 476 NZ LYS A 31 -17.120 -1.534 -0.922 1.00 0.00 N ATOM 0 H LYS A 31 -10.883 -0.996 -1.116 1.00 0.00 H new ATOM 0 HA LYS A 31 -11.826 -0.915 -3.852 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -12.593 0.926 -1.565 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -13.545 0.499 -2.973 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -12.862 -1.912 -1.536 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -13.533 -0.747 -0.412 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -14.966 -0.987 -3.021 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -15.042 -2.400 -1.987 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -15.526 -0.359 -0.181 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -16.276 0.269 -1.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -17.827 -1.038 -0.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -17.540 -1.789 -1.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -16.813 -2.397 -0.430 1.00 0.00 H new ATOM 490 N GLU A 32 -11.520 1.899 -3.988 1.00 0.00 N ATOM 491 CA GLU A 32 -10.900 3.126 -4.482 1.00 0.00 C ATOM 492 C GLU A 32 -9.965 3.721 -3.435 1.00 0.00 C ATOM 493 O GLU A 32 -8.935 4.307 -3.773 1.00 0.00 O ATOM 494 CB GLU A 32 -11.980 4.146 -4.860 1.00 0.00 C ATOM 495 CG GLU A 32 -12.180 4.285 -6.360 1.00 0.00 C ATOM 496 CD GLU A 32 -13.600 4.688 -6.719 1.00 0.00 C ATOM 497 OE1 GLU A 32 -14.090 5.702 -6.174 1.00 0.00 O ATOM 498 OE2 GLU A 32 -14.220 3.989 -7.546 1.00 0.00 O ATOM 0 H GLU A 32 -12.536 1.872 -4.077 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.313 2.881 -5.367 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.924 3.852 -4.401 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.713 5.118 -4.445 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.485 5.029 -6.749 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -11.940 3.339 -6.845 1.00 0.00 H new ATOM 505 N VAL A 33 -10.320 3.562 -2.166 1.00 0.00 N ATOM 506 CA VAL A 33 -9.512 4.079 -1.070 1.00 0.00 C ATOM 507 C VAL A 33 -9.182 2.978 -0.068 1.00 0.00 C ATOM 508 O VAL A 33 -10.060 2.248 0.380 1.00 0.00 O ATOM 509 CB VAL A 33 -10.220 5.231 -0.339 1.00 0.00 C ATOM 510 CG1 VAL A 33 -9.285 5.902 0.650 1.00 0.00 C ATOM 511 CG2 VAL A 33 -10.770 6.242 -1.338 1.00 0.00 C ATOM 0 H VAL A 33 -11.167 3.076 -1.870 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.589 4.457 -1.509 1.00 0.00 H new ATOM 0 HB VAL A 33 -11.057 4.815 0.221 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -9.810 6.714 1.154 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -8.951 5.172 1.388 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -8.421 6.303 0.120 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -11.268 7.050 -0.802 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -9.951 6.650 -1.931 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -11.485 5.750 -1.997 1.00 0.00 H new ATOM 521 N ILE A 34 -7.904 2.861 0.280 1.00 0.00 N ATOM 522 CA ILE A 34 -7.457 1.846 1.228 1.00 0.00 C ATOM 523 C ILE A 34 -8.010 2.113 2.624 1.00 0.00 C ATOM 524 O ILE A 34 -8.447 3.223 2.925 1.00 0.00 O ATOM 525 CB ILE A 34 -5.920 1.791 1.312 1.00 0.00 C ATOM 526 CG1 ILE A 34 -5.360 3.164 1.683 1.00 0.00 C ATOM 527 CG2 ILE A 34 -5.330 1.309 -0.005 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.862 3.168 1.884 1.00 0.00 C ATOM 0 H ILE A 34 -7.159 3.457 -0.081 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.833 0.891 0.862 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.640 1.082 2.091 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.616 3.876 0.898 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.843 3.510 2.597 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.243 1.277 0.073 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.708 0.311 -0.229 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.616 1.993 -0.804 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.533 4.174 2.145 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.601 2.480 2.689 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.371 2.853 0.964 1.00 0.00 H new ATOM 540 N PRO A 35 -7.995 1.097 3.504 1.00 0.00 N ATOM 541 CA PRO A 35 -8.494 1.238 4.876 1.00 0.00 C ATOM 542 C PRO A 35 -7.785 2.360 5.628 1.00 0.00 C ATOM 543 O PRO A 35 -6.708 2.804 5.228 1.00 0.00 O ATOM 544 CB PRO A 35 -8.184 -0.117 5.518 1.00 0.00 C ATOM 545 CG PRO A 35 -8.057 -1.064 4.375 1.00 0.00 C ATOM 546 CD PRO A 35 -7.492 -0.261 3.237 1.00 0.00 C ATOM 0 HA PRO A 35 -9.553 1.496 4.900 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -7.264 -0.076 6.101 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -8.979 -0.423 6.198 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -7.401 -1.897 4.629 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -9.025 -1.489 4.110 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -6.403 -0.292 3.224 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -7.833 -0.635 2.272 1.00 0.00 H new ATOM 554 N GLU A 36 -8.397 2.817 6.714 1.00 0.00 N ATOM 555 CA GLU A 36 -7.827 3.892 7.519 1.00 0.00 C ATOM 556 C GLU A 36 -6.559 3.439 8.237 1.00 0.00 C ATOM 557 O GLU A 36 -5.644 4.232 8.456 1.00 0.00 O ATOM 558 CB GLU A 36 -8.855 4.385 8.541 1.00 0.00 C ATOM 559 CG GLU A 36 -8.350 5.521 9.416 1.00 0.00 C ATOM 560 CD GLU A 36 -7.879 5.042 10.775 1.00 0.00 C ATOM 561 OE1 GLU A 36 -8.681 4.411 11.494 1.00 0.00 O ATOM 562 OE2 GLU A 36 -6.706 5.301 11.121 1.00 0.00 O ATOM 0 H GLU A 36 -9.288 2.460 7.058 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.562 4.708 6.847 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.750 4.715 8.013 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -9.150 3.551 9.178 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.529 6.029 8.909 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.145 6.254 9.548 1.00 0.00 H new ATOM 569 N LYS A 37 -6.513 2.164 8.611 1.00 0.00 N ATOM 570 CA LYS A 37 -5.356 1.616 9.314 1.00 0.00 C ATOM 571 C LYS A 37 -4.306 1.085 8.343 1.00 0.00 C ATOM 572 O LYS A 37 -3.150 0.888 8.719 1.00 0.00 O ATOM 573 CB LYS A 37 -5.794 0.504 10.268 1.00 0.00 C ATOM 574 CG LYS A 37 -6.364 -0.717 9.562 1.00 0.00 C ATOM 575 CD LYS A 37 -7.342 -1.468 10.450 1.00 0.00 C ATOM 576 CE LYS A 37 -8.784 -1.127 10.105 1.00 0.00 C ATOM 577 NZ LYS A 37 -9.406 -2.164 9.235 1.00 0.00 N ATOM 0 H LYS A 37 -7.261 1.492 8.440 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.904 2.426 9.886 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.940 0.198 10.872 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.544 0.900 10.953 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.867 -0.407 8.646 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.551 -1.382 9.270 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.185 -2.541 10.340 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.149 -1.223 11.494 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.363 -1.028 11.023 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.818 -0.161 9.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.388 -1.895 9.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.868 -2.241 8.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.397 -3.081 9.726 1.00 0.00 H new ATOM 591 N ASP A 38 -4.704 0.858 7.097 1.00 0.00 N ATOM 592 CA ASP A 38 -3.779 0.356 6.090 1.00 0.00 C ATOM 593 C ASP A 38 -2.919 1.490 5.548 1.00 0.00 C ATOM 594 O ASP A 38 -1.713 1.332 5.355 1.00 0.00 O ATOM 595 CB ASP A 38 -4.545 -0.318 4.949 1.00 0.00 C ATOM 596 CG ASP A 38 -4.400 -1.828 4.967 1.00 0.00 C ATOM 597 OD1 ASP A 38 -3.424 -2.324 5.568 1.00 0.00 O ATOM 598 OD2 ASP A 38 -5.264 -2.514 4.382 1.00 0.00 O ATOM 0 H ASP A 38 -5.655 1.013 6.762 1.00 0.00 H new ATOM 0 HA ASP A 38 -3.129 -0.383 6.557 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.601 -0.056 5.020 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -4.184 0.067 3.995 1.00 0.00 H new ATOM 603 N ALA A 39 -3.545 2.637 5.314 1.00 0.00 N ATOM 604 CA ALA A 39 -2.839 3.803 4.804 1.00 0.00 C ATOM 605 C ALA A 39 -1.729 4.234 5.756 1.00 0.00 C ATOM 606 O ALA A 39 -0.736 4.830 5.336 1.00 0.00 O ATOM 607 CB ALA A 39 -3.813 4.948 4.572 1.00 0.00 C ATOM 0 H ALA A 39 -4.542 2.783 5.470 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.380 3.532 3.853 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.272 5.814 4.191 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.567 4.643 3.847 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.299 5.209 5.512 1.00 0.00 H new ATOM 613 N TYR A 40 -1.899 3.935 7.043 1.00 0.00 N ATOM 614 CA TYR A 40 -0.906 4.300 8.046 1.00 0.00 C ATOM 615 C TYR A 40 0.322 3.395 7.961 1.00 0.00 C ATOM 616 O TYR A 40 1.457 3.871 7.996 1.00 0.00 O ATOM 617 CB TYR A 40 -1.513 4.223 9.449 1.00 0.00 C ATOM 618 CG TYR A 40 -0.542 4.591 10.548 1.00 0.00 C ATOM 619 CD1 TYR A 40 -0.377 5.914 10.942 1.00 0.00 C ATOM 620 CD2 TYR A 40 0.213 3.617 11.190 1.00 0.00 C ATOM 621 CE1 TYR A 40 0.511 6.255 11.944 1.00 0.00 C ATOM 622 CE2 TYR A 40 1.103 3.950 12.192 1.00 0.00 C ATOM 623 CZ TYR A 40 1.248 5.269 12.566 1.00 0.00 C ATOM 624 OH TYR A 40 2.135 5.604 13.563 1.00 0.00 O ATOM 0 H TYR A 40 -2.712 3.443 7.412 1.00 0.00 H new ATOM 0 HA TYR A 40 -0.592 5.325 7.848 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.376 4.887 9.500 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.879 3.211 9.623 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.953 6.688 10.457 1.00 0.00 H new ATOM 0 HD2 TYR A 40 0.102 2.582 10.901 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.627 7.288 12.238 1.00 0.00 H new ATOM 0 HE2 TYR A 40 1.683 3.181 12.680 1.00 0.00 H new ATOM 0 HH TYR A 40 2.573 4.793 13.897 1.00 0.00 H new ATOM 634 N ARG A 41 0.088 2.092 7.859 1.00 0.00 N ATOM 635 CA ARG A 41 1.174 1.123 7.777 1.00 0.00 C ATOM 636 C ARG A 41 2.019 1.339 6.525 1.00 0.00 C ATOM 637 O ARG A 41 3.223 1.082 6.525 1.00 0.00 O ATOM 638 CB ARG A 41 0.617 -0.302 7.786 1.00 0.00 C ATOM 639 CG ARG A 41 0.486 -0.895 9.182 1.00 0.00 C ATOM 640 CD ARG A 41 -0.802 -1.690 9.336 1.00 0.00 C ATOM 641 NE ARG A 41 -0.550 -3.126 9.435 1.00 0.00 N ATOM 642 CZ ARG A 41 -1.424 -3.999 9.931 1.00 0.00 C ATOM 643 NH1 ARG A 41 -2.607 -3.588 10.371 1.00 0.00 N ATOM 644 NH2 ARG A 41 -1.115 -5.286 9.986 1.00 0.00 N ATOM 0 H ARG A 41 -0.845 1.682 7.831 1.00 0.00 H new ATOM 0 HA ARG A 41 1.812 1.267 8.649 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -0.362 -0.304 7.306 1.00 0.00 H new ATOM 0 HB3 ARG A 41 1.267 -0.941 7.188 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.340 -1.542 9.384 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.510 -0.095 9.921 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.332 -1.353 10.227 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.453 -1.494 8.484 1.00 0.00 H new ATOM 0 HE ARG A 41 0.348 -3.480 9.105 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -2.851 -2.598 10.330 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -3.272 -4.262 10.750 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -0.208 -5.608 9.648 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -1.784 -5.955 10.366 1.00 0.00 H new ATOM 658 N LEU A 42 1.380 1.808 5.459 1.00 0.00 N ATOM 659 CA LEU A 42 2.075 2.051 4.198 1.00 0.00 C ATOM 660 C LEU A 42 3.215 3.051 4.379 1.00 0.00 C ATOM 661 O LEU A 42 4.294 2.885 3.812 1.00 0.00 O ATOM 662 CB LEU A 42 1.094 2.568 3.145 1.00 0.00 C ATOM 663 CG LEU A 42 0.049 1.553 2.686 1.00 0.00 C ATOM 664 CD1 LEU A 42 -1.038 2.239 1.874 1.00 0.00 C ATOM 665 CD2 LEU A 42 0.702 0.443 1.876 1.00 0.00 C ATOM 0 H LEU A 42 0.384 2.027 5.442 1.00 0.00 H new ATOM 0 HA LEU A 42 2.500 1.105 3.862 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.579 3.441 3.546 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.660 2.903 2.276 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.410 1.108 3.569 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.774 1.501 1.555 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.526 2.997 2.487 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.594 2.711 0.998 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.058 -0.271 1.558 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.188 0.870 0.999 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.444 -0.067 2.490 1.00 0.00 H new ATOM 677 N GLU A 43 2.965 4.089 5.168 1.00 0.00 N ATOM 678 CA GLU A 43 3.969 5.119 5.420 1.00 0.00 C ATOM 679 C GLU A 43 5.210 4.537 6.098 1.00 0.00 C ATOM 680 O GLU A 43 6.272 5.155 6.093 1.00 0.00 O ATOM 681 CB GLU A 43 3.380 6.234 6.284 1.00 0.00 C ATOM 682 CG GLU A 43 4.266 7.465 6.374 1.00 0.00 C ATOM 683 CD GLU A 43 3.941 8.332 7.575 1.00 0.00 C ATOM 684 OE1 GLU A 43 3.058 9.207 7.454 1.00 0.00 O ATOM 685 OE2 GLU A 43 4.569 8.136 8.636 1.00 0.00 O ATOM 0 H GLU A 43 2.076 4.241 5.645 1.00 0.00 H new ATOM 0 HA GLU A 43 4.270 5.530 4.456 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.410 6.523 5.878 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.203 5.849 7.288 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.309 7.154 6.427 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.155 8.055 5.464 1.00 0.00 H new ATOM 692 N ILE A 44 5.070 3.351 6.682 1.00 0.00 N ATOM 693 CA ILE A 44 6.182 2.703 7.363 1.00 0.00 C ATOM 694 C ILE A 44 6.939 1.765 6.426 1.00 0.00 C ATOM 695 O ILE A 44 8.164 1.826 6.327 1.00 0.00 O ATOM 696 CB ILE A 44 5.704 1.907 8.591 1.00 0.00 C ATOM 697 CG1 ILE A 44 4.797 2.788 9.462 1.00 0.00 C ATOM 698 CG2 ILE A 44 6.899 1.388 9.381 1.00 0.00 C ATOM 699 CD1 ILE A 44 4.830 2.448 10.938 1.00 0.00 C ATOM 0 H ILE A 44 4.199 2.821 6.697 1.00 0.00 H new ATOM 0 HA ILE A 44 6.852 3.498 7.692 1.00 0.00 H new ATOM 0 HB ILE A 44 5.125 1.045 8.260 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.091 3.830 9.334 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.771 2.700 9.103 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.547 0.827 10.247 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.500 0.737 8.746 1.00 0.00 H new ATOM 0 HG23 ILE A 44 7.506 2.229 9.716 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.162 3.117 11.481 1.00 0.00 H new ATOM 0 HD12 ILE A 44 4.506 1.417 11.081 1.00 0.00 H new ATOM 0 HD13 ILE A 44 5.846 2.565 11.316 1.00 0.00 H new ATOM 711 N VAL A 45 6.202 0.897 5.742 1.00 0.00 N ATOM 712 CA VAL A 45 6.805 -0.055 4.815 1.00 0.00 C ATOM 713 C VAL A 45 7.473 0.659 3.647 1.00 0.00 C ATOM 714 O VAL A 45 8.541 0.255 3.185 1.00 0.00 O ATOM 715 CB VAL A 45 5.764 -1.047 4.260 1.00 0.00 C ATOM 716 CG1 VAL A 45 5.439 -2.115 5.293 1.00 0.00 C ATOM 717 CG2 VAL A 45 4.503 -0.318 3.818 1.00 0.00 C ATOM 0 H VAL A 45 5.186 0.832 5.812 1.00 0.00 H new ATOM 0 HA VAL A 45 7.555 -0.606 5.382 1.00 0.00 H new ATOM 0 HB VAL A 45 6.192 -1.538 3.386 1.00 0.00 H new ATOM 0 HG11 VAL A 45 4.702 -2.806 4.883 1.00 0.00 H new ATOM 0 HG12 VAL A 45 6.346 -2.662 5.549 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.035 -1.644 6.189 1.00 0.00 H new ATOM 0 HG21 VAL A 45 3.783 -1.039 3.430 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.069 0.206 4.669 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.753 0.401 3.038 1.00 0.00 H new ATOM 727 N THR A 46 6.833 1.720 3.170 1.00 0.00 N ATOM 728 CA THR A 46 7.352 2.493 2.054 1.00 0.00 C ATOM 729 C THR A 46 8.446 3.467 2.499 1.00 0.00 C ATOM 730 O THR A 46 8.936 4.262 1.698 1.00 0.00 O ATOM 731 CB THR A 46 6.210 3.262 1.395 1.00 0.00 C ATOM 732 OG1 THR A 46 5.705 4.257 2.268 1.00 0.00 O ATOM 733 CG2 THR A 46 5.051 2.379 0.985 1.00 0.00 C ATOM 0 H THR A 46 5.948 2.064 3.543 1.00 0.00 H new ATOM 0 HA THR A 46 7.797 1.800 1.340 1.00 0.00 H new ATOM 0 HB THR A 46 6.642 3.706 0.498 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.867 3.945 2.669 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.274 2.989 0.523 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.398 1.632 0.271 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.645 1.880 1.865 1.00 0.00 H new ATOM 741 N ALA A 47 8.827 3.403 3.773 1.00 0.00 N ATOM 742 CA ALA A 47 9.859 4.284 4.305 1.00 0.00 C ATOM 743 C ALA A 47 9.401 5.738 4.284 1.00 0.00 C ATOM 744 O ALA A 47 10.208 6.654 4.132 1.00 0.00 O ATOM 745 CB ALA A 47 11.152 4.125 3.516 1.00 0.00 C ATOM 0 H ALA A 47 8.436 2.751 4.453 1.00 0.00 H new ATOM 0 HA ALA A 47 10.043 4.001 5.341 1.00 0.00 H new ATOM 0 HB1 ALA A 47 11.912 4.790 3.926 1.00 0.00 H new ATOM 0 HB2 ALA A 47 11.496 3.093 3.586 1.00 0.00 H new ATOM 0 HB3 ALA A 47 10.974 4.378 2.471 1.00 0.00 H new ATOM 751 N GLY A 48 8.096 5.941 4.439 1.00 0.00 N ATOM 752 CA GLY A 48 7.549 7.284 4.435 1.00 0.00 C ATOM 753 C GLY A 48 7.325 7.819 3.033 1.00 0.00 C ATOM 754 O GLY A 48 7.309 9.032 2.820 1.00 0.00 O ATOM 0 H GLY A 48 7.408 5.199 4.567 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.603 7.289 4.977 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.226 7.950 4.970 1.00 0.00 H new ATOM 758 N ALA A 49 7.148 6.914 2.077 1.00 0.00 N ATOM 759 CA ALA A 49 6.922 7.305 0.691 1.00 0.00 C ATOM 760 C ALA A 49 5.580 8.013 0.534 1.00 0.00 C ATOM 761 O ALA A 49 5.514 9.139 0.043 1.00 0.00 O ATOM 762 CB ALA A 49 6.988 6.088 -0.219 1.00 0.00 C ATOM 0 H ALA A 49 7.157 5.907 2.236 1.00 0.00 H new ATOM 0 HA ALA A 49 7.709 8.002 0.403 1.00 0.00 H new ATOM 0 HB1 ALA A 49 6.817 6.395 -1.251 1.00 0.00 H new ATOM 0 HB2 ALA A 49 7.971 5.625 -0.136 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.223 5.370 0.077 1.00 0.00 H new ATOM 768 N LEU A 50 4.513 7.344 0.958 1.00 0.00 N ATOM 769 CA LEU A 50 3.172 7.908 0.868 1.00 0.00 C ATOM 770 C LEU A 50 2.818 8.670 2.141 1.00 0.00 C ATOM 771 O LEU A 50 3.013 8.170 3.249 1.00 0.00 O ATOM 772 CB LEU A 50 2.145 6.801 0.618 1.00 0.00 C ATOM 773 CG LEU A 50 2.273 6.093 -0.732 1.00 0.00 C ATOM 774 CD1 LEU A 50 3.083 4.815 -0.591 1.00 0.00 C ATOM 775 CD2 LEU A 50 0.897 5.792 -1.309 1.00 0.00 C ATOM 0 H LEU A 50 4.551 6.411 1.367 1.00 0.00 H new ATOM 0 HA LEU A 50 3.153 8.606 0.031 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.234 6.058 1.411 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.146 7.230 0.693 1.00 0.00 H new ATOM 0 HG LEU A 50 2.797 6.757 -1.419 1.00 0.00 H new ATOM 0 HD11 LEU A 50 3.163 4.326 -1.562 1.00 0.00 H new ATOM 0 HD12 LEU A 50 4.080 5.055 -0.223 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.588 4.146 0.113 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.007 5.288 -2.269 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.348 5.148 -0.622 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.349 6.724 -1.449 1.00 0.00 H new ATOM 787 N LYS A 51 2.299 9.882 1.975 1.00 0.00 N ATOM 788 CA LYS A 51 1.923 10.714 3.113 1.00 0.00 C ATOM 789 C LYS A 51 0.518 10.370 3.602 1.00 0.00 C ATOM 790 O LYS A 51 -0.474 10.856 3.060 1.00 0.00 O ATOM 791 CB LYS A 51 1.993 12.194 2.736 1.00 0.00 C ATOM 792 CG LYS A 51 3.413 12.713 2.571 1.00 0.00 C ATOM 793 CD LYS A 51 3.753 12.957 1.109 1.00 0.00 C ATOM 794 CE LYS A 51 3.420 14.381 0.691 1.00 0.00 C ATOM 795 NZ LYS A 51 3.978 14.709 -0.650 1.00 0.00 N ATOM 0 H LYS A 51 2.129 10.310 1.065 1.00 0.00 H new ATOM 0 HA LYS A 51 2.628 10.517 3.921 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.448 12.350 1.805 1.00 0.00 H new ATOM 0 HB3 LYS A 51 1.488 12.780 3.503 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.530 13.640 3.132 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.115 11.994 2.994 1.00 0.00 H new ATOM 0 HD2 LYS A 51 4.813 12.767 0.944 1.00 0.00 H new ATOM 0 HD3 LYS A 51 3.202 12.255 0.484 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.338 14.512 0.676 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.815 15.078 1.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.730 15.688 -0.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 5.013 14.609 -0.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.581 14.060 -1.359 1.00 0.00 H new ATOM 809 N TYR A 52 0.444 9.535 4.633 1.00 0.00 N ATOM 810 CA TYR A 52 -0.838 9.133 5.199 1.00 0.00 C ATOM 811 C TYR A 52 -1.596 10.345 5.725 1.00 0.00 C ATOM 812 O TYR A 52 -1.030 11.191 6.416 1.00 0.00 O ATOM 813 CB TYR A 52 -0.621 8.117 6.325 1.00 0.00 C ATOM 814 CG TYR A 52 -1.873 7.784 7.109 1.00 0.00 C ATOM 815 CD1 TYR A 52 -3.040 7.386 6.468 1.00 0.00 C ATOM 816 CD2 TYR A 52 -1.883 7.862 8.496 1.00 0.00 C ATOM 817 CE1 TYR A 52 -4.177 7.077 7.186 1.00 0.00 C ATOM 818 CE2 TYR A 52 -3.017 7.552 9.221 1.00 0.00 C ATOM 819 CZ TYR A 52 -4.163 7.160 8.561 1.00 0.00 C ATOM 820 OH TYR A 52 -5.296 6.849 9.278 1.00 0.00 O ATOM 0 H TYR A 52 1.256 9.124 5.093 1.00 0.00 H new ATOM 0 HA TYR A 52 -1.433 8.669 4.412 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.218 7.199 5.898 1.00 0.00 H new ATOM 0 HB3 TYR A 52 0.131 8.507 7.011 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.057 7.317 5.390 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -0.988 8.170 9.016 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.076 6.771 6.671 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.006 7.616 10.299 1.00 0.00 H new ATOM 0 HH TYR A 52 -5.513 5.902 9.153 1.00 0.00 H new ATOM 830 N GLN A 53 -2.879 10.427 5.393 1.00 0.00 N ATOM 831 CA GLN A 53 -3.709 11.539 5.834 1.00 0.00 C ATOM 832 C GLN A 53 -5.070 11.050 6.312 1.00 0.00 C ATOM 833 O GLN A 53 -5.891 10.591 5.519 1.00 0.00 O ATOM 834 CB GLN A 53 -3.885 12.555 4.703 1.00 0.00 C ATOM 835 CG GLN A 53 -4.287 11.926 3.379 1.00 0.00 C ATOM 836 CD GLN A 53 -3.092 11.481 2.558 1.00 0.00 C ATOM 837 OE1 GLN A 53 -2.874 10.286 2.357 1.00 0.00 O ATOM 838 NE2 GLN A 53 -2.310 12.442 2.080 1.00 0.00 N ATOM 0 H GLN A 53 -3.366 9.737 4.821 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.205 12.023 6.671 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -4.642 13.284 4.994 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.952 13.101 4.568 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -4.932 11.068 3.570 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -4.872 12.643 2.803 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.529 13.420 2.271 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -1.491 12.202 1.522 1.00 0.00 H new ATOM 847 N GLU A 54 -5.303 11.159 7.616 1.00 0.00 N ATOM 848 CA GLU A 54 -6.567 10.733 8.204 1.00 0.00 C ATOM 849 C GLU A 54 -7.733 11.562 7.666 1.00 0.00 C ATOM 850 O GLU A 54 -8.894 11.183 7.819 1.00 0.00 O ATOM 851 CB GLU A 54 -6.505 10.849 9.731 1.00 0.00 C ATOM 852 CG GLU A 54 -6.482 9.507 10.442 1.00 0.00 C ATOM 853 CD GLU A 54 -7.313 9.503 11.711 1.00 0.00 C ATOM 854 OE1 GLU A 54 -7.594 10.599 12.239 1.00 0.00 O ATOM 855 OE2 GLU A 54 -7.681 8.405 12.175 1.00 0.00 O ATOM 0 H GLU A 54 -4.633 11.539 8.285 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.733 9.692 7.928 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.614 11.413 10.008 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.366 11.420 10.079 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -6.854 8.736 9.767 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -5.452 9.247 10.686 1.00 0.00 H new ATOM 862 N ASN A 55 -7.420 12.693 7.035 1.00 0.00 N ATOM 863 CA ASN A 55 -8.447 13.569 6.478 1.00 0.00 C ATOM 864 C ASN A 55 -9.423 12.786 5.605 1.00 0.00 C ATOM 865 O ASN A 55 -10.630 12.954 5.712 1.00 0.00 O ATOM 866 CB ASN A 55 -7.803 14.691 5.662 1.00 0.00 C ATOM 867 CG ASN A 55 -7.219 15.781 6.539 1.00 0.00 C ATOM 868 OD1 ASN A 55 -7.140 15.637 7.759 1.00 0.00 O ATOM 869 ND2 ASN A 55 -6.806 16.880 5.919 1.00 0.00 N ATOM 0 H ASN A 55 -6.465 13.023 6.897 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.003 14.004 7.309 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -7.016 14.274 5.033 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -8.548 15.125 4.995 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -6.404 17.648 6.456 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -6.891 16.956 4.905 1.00 0.00 H new ATOM 876 N ALA A 56 -8.885 11.926 4.748 1.00 0.00 N ATOM 877 CA ALA A 56 -9.710 11.113 3.863 1.00 0.00 C ATOM 878 C ALA A 56 -10.070 9.783 4.520 1.00 0.00 C ATOM 879 O ALA A 56 -10.560 8.867 3.857 1.00 0.00 O ATOM 880 CB ALA A 56 -8.990 10.870 2.546 1.00 0.00 C ATOM 0 H ALA A 56 -7.881 11.774 4.647 1.00 0.00 H new ATOM 0 HA ALA A 56 -10.634 11.657 3.666 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -9.618 10.262 1.895 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -8.784 11.825 2.062 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -8.051 10.349 2.735 1.00 0.00 H new ATOM 886 N TYR A 57 -9.844 9.684 5.826 1.00 0.00 N ATOM 887 CA TYR A 57 -10.140 8.469 6.570 1.00 0.00 C ATOM 888 C TYR A 57 -10.890 8.790 7.859 1.00 0.00 C ATOM 889 O TYR A 57 -10.840 8.029 8.826 1.00 0.00 O ATOM 890 CB TYR A 57 -8.854 7.719 6.885 1.00 0.00 C ATOM 891 CG TYR A 57 -8.083 7.314 5.652 1.00 0.00 C ATOM 892 CD1 TYR A 57 -8.630 6.427 4.735 1.00 0.00 C ATOM 893 CD2 TYR A 57 -6.814 7.819 5.400 1.00 0.00 C ATOM 894 CE1 TYR A 57 -7.934 6.051 3.604 1.00 0.00 C ATOM 895 CE2 TYR A 57 -6.110 7.448 4.270 1.00 0.00 C ATOM 896 CZ TYR A 57 -6.674 6.564 3.375 1.00 0.00 C ATOM 897 OH TYR A 57 -5.976 6.191 2.248 1.00 0.00 O ATOM 0 H TYR A 57 -9.454 10.437 6.392 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.777 7.837 5.951 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.220 8.346 7.512 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.094 6.828 7.464 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -9.617 6.024 4.909 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -6.370 8.513 6.098 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -8.374 5.358 2.902 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -5.123 7.848 4.089 1.00 0.00 H new ATOM 0 HH TYR A 57 -6.602 6.048 1.508 1.00 0.00 H new ATOM 907 N ARG A 58 -11.590 9.921 7.864 1.00 0.00 N ATOM 908 CA ARG A 58 -12.350 10.347 9.034 1.00 0.00 C ATOM 909 C ARG A 58 -13.820 10.530 8.684 1.00 0.00 C ATOM 910 O ARG A 58 -14.710 10.121 9.437 1.00 0.00 O ATOM 911 CB ARG A 58 -11.770 11.651 9.593 1.00 0.00 C ATOM 912 CG ARG A 58 -11.170 11.505 10.982 1.00 0.00 C ATOM 913 CD ARG A 58 -11.990 12.248 12.025 1.00 0.00 C ATOM 914 NE ARG A 58 -11.990 11.563 13.316 1.00 0.00 N ATOM 915 CZ ARG A 58 -12.870 11.806 14.285 1.00 0.00 C ATOM 916 NH1 ARG A 58 -13.820 12.714 14.113 1.00 0.00 N ATOM 917 NH2 ARG A 58 -12.800 11.140 15.429 1.00 0.00 N ATOM 0 H ARG A 58 -11.646 10.559 7.070 1.00 0.00 H new ATOM 0 HA ARG A 58 -12.274 9.571 9.796 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -11.003 12.019 8.912 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -12.557 12.405 9.624 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -11.115 10.449 11.246 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -10.149 11.887 10.980 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -11.591 13.255 12.149 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -13.016 12.353 11.671 1.00 0.00 H new ATOM 0 HE ARG A 58 -11.273 10.857 13.485 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -13.879 13.230 13.235 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -14.492 12.897 14.858 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -12.071 10.440 15.568 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.475 11.327 16.170 1.00 0.00 H new ATOM 931 N GLN A 59 -14.080 11.148 7.534 1.00 0.00 N ATOM 932 CA GLN A 59 -15.450 11.387 7.083 1.00 0.00 C ATOM 933 C GLN A 59 -15.520 11.404 5.560 1.00 0.00 C ATOM 934 O GLN A 59 -16.300 12.157 4.978 1.00 0.00 O ATOM 935 CB GLN A 59 -15.970 12.710 7.647 1.00 0.00 C ATOM 936 CG GLN A 59 -17.440 12.676 8.015 1.00 0.00 C ATOM 937 CD GLN A 59 -18.040 14.062 8.137 1.00 0.00 C ATOM 938 OE1 GLN A 59 -19.150 14.315 7.656 1.00 0.00 O ATOM 939 NE2 GLN A 59 -17.320 14.968 8.781 1.00 0.00 N ATOM 0 H GLN A 59 -13.361 11.492 6.898 1.00 0.00 H new ATOM 0 HA GLN A 59 -16.078 10.575 7.449 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -15.389 12.972 8.531 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -15.806 13.498 6.912 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -17.987 12.112 7.260 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -17.563 12.146 8.960 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -16.408 14.717 9.163 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -17.677 15.916 8.895 1.00 0.00 H new ATOM 948 N ALA A 60 -14.710 10.573 4.919 1.00 0.00 N ATOM 949 CA ALA A 60 -14.690 10.493 3.464 1.00 0.00 C ATOM 950 C ALA A 60 -15.090 9.104 2.982 1.00 0.00 C ATOM 951 O ALA A 60 -14.510 8.100 3.405 1.00 0.00 O ATOM 952 CB ALA A 60 -13.310 10.860 2.937 1.00 0.00 C ATOM 0 H ALA A 60 -14.056 9.943 5.384 1.00 0.00 H new ATOM 0 HA ALA A 60 -15.419 11.205 3.076 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -13.307 10.797 1.849 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -13.063 11.877 3.242 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -12.570 10.170 3.342 1.00 0.00 H new ATOM 958 N ALA A 61 -16.070 9.054 2.094 1.00 0.00 N ATOM 959 CA ALA A 61 -16.550 7.787 1.552 1.00 0.00 C ATOM 960 C ALA A 61 -16.930 7.926 0.083 1.00 0.00 C ATOM 961 O ALA A 61 -16.780 6.936 -0.662 1.00 0.00 O ATOM 962 CB ALA A 61 -17.740 7.282 2.362 1.00 0.00 C ATOM 963 OXT ALA A 61 -17.380 9.024 -0.311 1.00 0.00 O ATOM 0 H ALA A 61 -16.551 9.877 1.731 1.00 0.00 H new ATOM 0 HA ALA A 61 -15.740 7.061 1.623 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -18.088 6.336 1.947 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -17.438 7.134 3.399 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -18.546 8.015 2.320 1.00 0.00 H new TER 969 ALA A 61