USER MOD reduce.3.24.130724 H: found=0, std=0, add=614, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 612 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN :FLIP amide:sc= 0 F(o=-0.94,f=0) USER MOD Single : A 5 TYR OH : rot 101:sc= 0.0281 USER MOD Single : A 6 TYR OH : rot -50:sc= -4.46! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -124:sc= -3.06! (180deg=-8.63!) USER MOD Single : A 24 TYR OH : rot 180:sc= -0.595 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -127:sc= -0.28 (180deg=-1.4!) USER MOD Single : A 30 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0738) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 HIS :FLIP no HD1:sc= -7.39! C(o=-10!,f=-7.4!) USER MOD Single : A 36 ASN : amide:sc= -12.8! C(o=-13!,f=-17!) USER MOD Single : A 37 GLN : amide:sc= -0.0251 K(o=-0.025,f=-1.7!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 145:sc= -0.0775 (180deg=-0.717) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 TYR OH : rot -94:sc= -4.24! USER MOD Single : A 57 THR OG1 : rot -67:sc= 0.415! USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -3.05! X(o=-3!,f=-3.2) USER MOD Single : A 61 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.0053) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= -0.0373 X(o=-0.037,f=0.012) USER MOD Single : A 68 TYR OH : rot 130:sc= -2.87! USER MOD Single : A 70 HIS :FLIP no HD1:sc= -1.07 F(o=-2.6!,f=-1.1) USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 71.859 -12.265 5.806 1.00 0.00 N ATOM 2 CA ALA A 1 70.771 -11.301 6.143 1.00 0.00 C ATOM 3 C ALA A 1 70.304 -10.569 4.880 1.00 0.00 C ATOM 4 O ALA A 1 71.072 -9.900 4.218 1.00 0.00 O ATOM 5 CB ALA A 1 71.406 -10.320 7.129 1.00 0.00 C ATOM 0 H1 ALA A 1 72.168 -12.756 6.669 1.00 0.00 H new ATOM 0 H2 ALA A 1 71.505 -12.962 5.120 1.00 0.00 H new ATOM 0 H3 ALA A 1 72.663 -11.750 5.394 1.00 0.00 H new ATOM 0 HA ALA A 1 69.896 -11.794 6.565 1.00 0.00 H new ATOM 0 HB1 ALA A 1 70.668 -9.575 7.427 1.00 0.00 H new ATOM 0 HB2 ALA A 1 71.751 -10.862 8.010 1.00 0.00 H new ATOM 0 HB3 ALA A 1 72.252 -9.823 6.654 1.00 0.00 H new ATOM 13 N LYS A 2 69.048 -10.689 4.544 1.00 0.00 N ATOM 14 CA LYS A 2 68.530 -10.000 3.326 1.00 0.00 C ATOM 15 C LYS A 2 67.695 -8.780 3.728 1.00 0.00 C ATOM 16 O LYS A 2 66.517 -8.888 4.006 1.00 0.00 O ATOM 17 CB LYS A 2 67.655 -11.041 2.624 1.00 0.00 C ATOM 18 CG LYS A 2 68.019 -11.103 1.139 1.00 0.00 C ATOM 19 CD LYS A 2 66.893 -10.480 0.309 1.00 0.00 C ATOM 20 CE LYS A 2 67.275 -10.503 -1.174 1.00 0.00 C ATOM 21 NZ LYS A 2 65.980 -10.506 -1.916 1.00 0.00 N ATOM 0 H LYS A 2 68.358 -11.234 5.060 1.00 0.00 H new ATOM 0 HA LYS A 2 69.331 -9.640 2.681 1.00 0.00 H new ATOM 0 HB2 LYS A 2 67.796 -12.019 3.084 1.00 0.00 H new ATOM 0 HB3 LYS A 2 66.602 -10.783 2.740 1.00 0.00 H new ATOM 0 HG2 LYS A 2 68.953 -10.571 0.961 1.00 0.00 H new ATOM 0 HG3 LYS A 2 68.178 -12.138 0.836 1.00 0.00 H new ATOM 0 HD2 LYS A 2 65.965 -11.031 0.465 1.00 0.00 H new ATOM 0 HD3 LYS A 2 66.713 -9.455 0.633 1.00 0.00 H new ATOM 0 HE2 LYS A 2 67.877 -9.634 -1.438 1.00 0.00 H new ATOM 0 HE3 LYS A 2 67.867 -11.386 -1.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 66.166 -10.521 -2.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 65.430 -11.348 -1.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 65.440 -9.650 -1.675 1.00 0.00 H new ATOM 35 N GLN A 3 68.297 -7.623 3.765 1.00 0.00 N ATOM 36 CA GLN A 3 67.537 -6.399 4.152 1.00 0.00 C ATOM 37 C GLN A 3 66.294 -6.244 3.272 1.00 0.00 C ATOM 38 O GLN A 3 66.375 -5.850 2.126 1.00 0.00 O ATOM 39 CB GLN A 3 68.505 -5.239 3.924 1.00 0.00 C ATOM 40 CG GLN A 3 68.368 -4.228 5.063 1.00 0.00 C ATOM 41 CD GLN A 3 69.446 -3.146 4.932 1.00 0.00 C ATOM 42 OE1 GLN A 3 70.166 -3.074 3.845 1.00 0.00 O flip ATOM 43 NE2 GLN A 3 69.633 -2.353 5.834 1.00 0.00 N flip ATOM 0 H GLN A 3 69.281 -7.471 3.544 1.00 0.00 H new ATOM 0 HA GLN A 3 67.190 -6.441 5.184 1.00 0.00 H new ATOM 0 HB2 GLN A 3 69.529 -5.610 3.874 1.00 0.00 H new ATOM 0 HB3 GLN A 3 68.294 -4.758 2.969 1.00 0.00 H new ATOM 0 HG2 GLN A 3 67.378 -3.772 5.039 1.00 0.00 H new ATOM 0 HG3 GLN A 3 68.463 -4.734 6.024 1.00 0.00 H new ATOM 0 HE21 GLN A 3 69.072 -2.406 6.684 1.00 0.00 H new ATOM 0 HE22 GLN A 3 70.351 -1.634 5.740 1.00 0.00 H new ATOM 52 N ASP A 4 65.145 -6.553 3.805 1.00 0.00 N ATOM 53 CA ASP A 4 63.889 -6.428 3.011 1.00 0.00 C ATOM 54 C ASP A 4 63.443 -4.980 2.955 1.00 0.00 C ATOM 55 O ASP A 4 63.602 -4.245 3.882 1.00 0.00 O ATOM 56 CB ASP A 4 62.874 -7.334 3.738 1.00 0.00 C ATOM 57 CG ASP A 4 61.679 -6.527 4.264 1.00 0.00 C ATOM 58 OD1 ASP A 4 61.844 -5.843 5.261 1.00 0.00 O ATOM 59 OD2 ASP A 4 60.623 -6.608 3.660 1.00 0.00 O ATOM 0 H ASP A 4 65.020 -6.888 4.760 1.00 0.00 H new ATOM 0 HA ASP A 4 64.007 -6.733 1.971 1.00 0.00 H new ATOM 0 HB2 ASP A 4 62.521 -8.107 3.056 1.00 0.00 H new ATOM 0 HB3 ASP A 4 63.366 -7.841 4.568 1.00 0.00 H new ATOM 64 N TYR A 5 62.911 -4.586 1.843 1.00 0.00 N ATOM 65 CA TYR A 5 62.435 -3.173 1.655 1.00 0.00 C ATOM 66 C TYR A 5 61.948 -2.563 2.975 1.00 0.00 C ATOM 67 O TYR A 5 62.461 -1.558 3.423 1.00 0.00 O ATOM 68 CB TYR A 5 61.296 -3.226 0.626 1.00 0.00 C ATOM 69 CG TYR A 5 60.940 -4.652 0.299 1.00 0.00 C ATOM 70 CD1 TYR A 5 60.078 -5.371 1.126 1.00 0.00 C ATOM 71 CD2 TYR A 5 61.513 -5.258 -0.823 1.00 0.00 C ATOM 72 CE1 TYR A 5 59.780 -6.706 0.828 1.00 0.00 C ATOM 73 CE2 TYR A 5 61.217 -6.589 -1.125 1.00 0.00 C ATOM 74 CZ TYR A 5 60.347 -7.315 -0.299 1.00 0.00 C ATOM 75 OH TYR A 5 60.053 -8.632 -0.595 1.00 0.00 O ATOM 0 H TYR A 5 62.777 -5.188 1.030 1.00 0.00 H new ATOM 0 HA TYR A 5 63.251 -2.539 1.308 1.00 0.00 H new ATOM 0 HB2 TYR A 5 60.421 -2.708 1.018 1.00 0.00 H new ATOM 0 HB3 TYR A 5 61.595 -2.703 -0.282 1.00 0.00 H new ATOM 0 HD1 TYR A 5 59.641 -4.899 1.994 1.00 0.00 H new ATOM 0 HD2 TYR A 5 62.184 -4.697 -1.456 1.00 0.00 H new ATOM 0 HE1 TYR A 5 59.113 -7.266 1.467 1.00 0.00 H new ATOM 0 HE2 TYR A 5 61.657 -7.058 -1.993 1.00 0.00 H new ATOM 0 HH TYR A 5 59.384 -8.665 -1.310 1.00 0.00 H new ATOM 85 N TYR A 6 60.982 -3.150 3.623 1.00 0.00 N ATOM 86 CA TYR A 6 60.532 -2.561 4.914 1.00 0.00 C ATOM 87 C TYR A 6 61.737 -2.452 5.840 1.00 0.00 C ATOM 88 O TYR A 6 61.831 -1.566 6.665 1.00 0.00 O ATOM 89 CB TYR A 6 59.467 -3.508 5.444 1.00 0.00 C ATOM 90 CG TYR A 6 58.194 -3.221 4.689 1.00 0.00 C ATOM 91 CD1 TYR A 6 57.761 -1.897 4.542 1.00 0.00 C ATOM 92 CD2 TYR A 6 57.454 -4.266 4.129 1.00 0.00 C ATOM 93 CE1 TYR A 6 56.590 -1.619 3.836 1.00 0.00 C ATOM 94 CE2 TYR A 6 56.282 -3.987 3.420 1.00 0.00 C ATOM 95 CZ TYR A 6 55.852 -2.663 3.275 1.00 0.00 C ATOM 96 OH TYR A 6 54.704 -2.388 2.575 1.00 0.00 O ATOM 0 H TYR A 6 60.493 -3.994 3.324 1.00 0.00 H new ATOM 0 HA TYR A 6 60.116 -1.558 4.820 1.00 0.00 H new ATOM 0 HB2 TYR A 6 59.771 -4.545 5.304 1.00 0.00 H new ATOM 0 HB3 TYR A 6 59.320 -3.361 6.514 1.00 0.00 H new ATOM 0 HD1 TYR A 6 58.334 -1.091 4.975 1.00 0.00 H new ATOM 0 HD2 TYR A 6 57.787 -5.287 4.244 1.00 0.00 H new ATOM 0 HE1 TYR A 6 56.255 -0.598 3.724 1.00 0.00 H new ATOM 0 HE2 TYR A 6 55.709 -4.792 2.985 1.00 0.00 H new ATOM 0 HH TYR A 6 54.130 -1.798 3.107 1.00 0.00 H new ATOM 106 N GLU A 7 62.692 -3.315 5.649 1.00 0.00 N ATOM 107 CA GLU A 7 63.945 -3.246 6.441 1.00 0.00 C ATOM 108 C GLU A 7 64.922 -2.339 5.687 1.00 0.00 C ATOM 109 O GLU A 7 65.805 -1.731 6.261 1.00 0.00 O ATOM 110 CB GLU A 7 64.464 -4.685 6.493 1.00 0.00 C ATOM 111 CG GLU A 7 65.400 -4.852 7.690 1.00 0.00 C ATOM 112 CD GLU A 7 65.695 -6.339 7.902 1.00 0.00 C ATOM 113 OE1 GLU A 7 66.197 -6.960 6.980 1.00 0.00 O ATOM 114 OE2 GLU A 7 65.413 -6.832 8.983 1.00 0.00 O ATOM 0 H GLU A 7 62.656 -4.074 4.969 1.00 0.00 H new ATOM 0 HA GLU A 7 63.811 -2.846 7.446 1.00 0.00 H new ATOM 0 HB2 GLU A 7 63.629 -5.381 6.573 1.00 0.00 H new ATOM 0 HB3 GLU A 7 64.992 -4.925 5.570 1.00 0.00 H new ATOM 0 HG2 GLU A 7 66.328 -4.307 7.519 1.00 0.00 H new ATOM 0 HG3 GLU A 7 64.943 -4.430 8.585 1.00 0.00 H new ATOM 121 N ILE A 8 64.752 -2.254 4.387 1.00 0.00 N ATOM 122 CA ILE A 8 65.643 -1.402 3.556 1.00 0.00 C ATOM 123 C ILE A 8 65.577 0.042 4.048 1.00 0.00 C ATOM 124 O ILE A 8 66.577 0.712 4.210 1.00 0.00 O ATOM 125 CB ILE A 8 65.102 -1.494 2.136 1.00 0.00 C ATOM 126 CG1 ILE A 8 65.419 -2.885 1.564 1.00 0.00 C ATOM 127 CG2 ILE A 8 65.772 -0.426 1.283 1.00 0.00 C ATOM 128 CD1 ILE A 8 66.899 -2.985 1.208 1.00 0.00 C ATOM 0 H ILE A 8 64.025 -2.746 3.868 1.00 0.00 H new ATOM 0 HA ILE A 8 66.682 -1.727 3.610 1.00 0.00 H new ATOM 0 HB ILE A 8 64.023 -1.340 2.136 1.00 0.00 H new ATOM 0 HG12 ILE A 8 65.160 -3.653 2.293 1.00 0.00 H new ATOM 0 HG13 ILE A 8 64.811 -3.069 0.678 1.00 0.00 H new ATOM 0 HG21 ILE A 8 65.391 -0.483 0.263 1.00 0.00 H new ATOM 0 HG22 ILE A 8 65.555 0.559 1.697 1.00 0.00 H new ATOM 0 HG23 ILE A 8 66.850 -0.588 1.278 1.00 0.00 H new ATOM 0 HD11 ILE A 8 67.110 -3.975 0.804 1.00 0.00 H new ATOM 0 HD12 ILE A 8 67.146 -2.229 0.463 1.00 0.00 H new ATOM 0 HD13 ILE A 8 67.500 -2.823 2.103 1.00 0.00 H new ATOM 140 N LEU A 9 64.386 0.511 4.294 1.00 0.00 N ATOM 141 CA LEU A 9 64.202 1.904 4.791 1.00 0.00 C ATOM 142 C LEU A 9 64.367 1.920 6.314 1.00 0.00 C ATOM 143 O LEU A 9 64.187 2.928 6.963 1.00 0.00 O ATOM 144 CB LEU A 9 62.773 2.241 4.382 1.00 0.00 C ATOM 145 CG LEU A 9 62.614 1.973 2.890 1.00 0.00 C ATOM 146 CD1 LEU A 9 61.381 1.100 2.649 1.00 0.00 C ATOM 147 CD2 LEU A 9 62.456 3.302 2.150 1.00 0.00 C ATOM 0 H LEU A 9 63.522 -0.017 4.171 1.00 0.00 H new ATOM 0 HA LEU A 9 64.921 2.619 4.392 1.00 0.00 H new ATOM 0 HB2 LEU A 9 62.065 1.638 4.951 1.00 0.00 H new ATOM 0 HB3 LEU A 9 62.553 3.285 4.604 1.00 0.00 H new ATOM 0 HG LEU A 9 63.497 1.453 2.520 1.00 0.00 H new ATOM 0 HD11 LEU A 9 61.272 0.911 1.581 1.00 0.00 H new ATOM 0 HD12 LEU A 9 61.498 0.152 3.175 1.00 0.00 H new ATOM 0 HD13 LEU A 9 60.494 1.613 3.019 1.00 0.00 H new ATOM 0 HD21 LEU A 9 62.342 3.113 1.083 1.00 0.00 H new ATOM 0 HD22 LEU A 9 61.574 3.823 2.522 1.00 0.00 H new ATOM 0 HD23 LEU A 9 63.339 3.919 2.317 1.00 0.00 H new ATOM 159 N GLY A 10 64.720 0.799 6.886 1.00 0.00 N ATOM 160 CA GLY A 10 64.908 0.735 8.361 1.00 0.00 C ATOM 161 C GLY A 10 63.546 0.712 9.056 1.00 0.00 C ATOM 162 O GLY A 10 63.438 1.009 10.228 1.00 0.00 O ATOM 0 H GLY A 10 64.886 -0.077 6.391 1.00 0.00 H new ATOM 0 HA2 GLY A 10 65.477 -0.156 8.626 1.00 0.00 H new ATOM 0 HA3 GLY A 10 65.486 1.595 8.701 1.00 0.00 H new ATOM 166 N VAL A 11 62.501 0.374 8.347 1.00 0.00 N ATOM 167 CA VAL A 11 61.153 0.354 8.998 1.00 0.00 C ATOM 168 C VAL A 11 60.686 -1.074 9.252 1.00 0.00 C ATOM 169 O VAL A 11 61.334 -2.036 8.893 1.00 0.00 O ATOM 170 CB VAL A 11 60.160 1.007 8.028 1.00 0.00 C ATOM 171 CG1 VAL A 11 59.412 2.121 8.743 1.00 0.00 C ATOM 172 CG2 VAL A 11 60.848 1.587 6.800 1.00 0.00 C ATOM 0 H VAL A 11 62.518 0.114 7.361 1.00 0.00 H new ATOM 0 HA VAL A 11 61.209 0.881 9.950 1.00 0.00 H new ATOM 0 HB VAL A 11 59.474 0.229 7.693 1.00 0.00 H new ATOM 0 HG11 VAL A 11 58.706 2.586 8.054 1.00 0.00 H new ATOM 0 HG12 VAL A 11 58.870 1.708 9.594 1.00 0.00 H new ATOM 0 HG13 VAL A 11 60.123 2.869 9.094 1.00 0.00 H new ATOM 0 HG21 VAL A 11 60.103 2.038 6.144 1.00 0.00 H new ATOM 0 HG22 VAL A 11 61.566 2.347 7.110 1.00 0.00 H new ATOM 0 HG23 VAL A 11 61.369 0.793 6.265 1.00 0.00 H new ATOM 182 N SER A 12 59.532 -1.204 9.844 1.00 0.00 N ATOM 183 CA SER A 12 58.969 -2.552 10.100 1.00 0.00 C ATOM 184 C SER A 12 58.157 -2.990 8.890 1.00 0.00 C ATOM 185 O SER A 12 57.600 -2.175 8.185 1.00 0.00 O ATOM 186 CB SER A 12 58.070 -2.385 11.325 1.00 0.00 C ATOM 187 OG SER A 12 58.824 -1.815 12.387 1.00 0.00 O ATOM 0 H SER A 12 58.953 -0.427 10.162 1.00 0.00 H new ATOM 0 HA SER A 12 59.736 -3.307 10.272 1.00 0.00 H new ATOM 0 HB2 SER A 12 57.221 -1.746 11.083 1.00 0.00 H new ATOM 0 HB3 SER A 12 57.666 -3.351 11.628 1.00 0.00 H new ATOM 0 HG SER A 12 58.250 -1.705 13.174 1.00 0.00 H new ATOM 193 N LYS A 13 58.065 -4.264 8.640 1.00 0.00 N ATOM 194 CA LYS A 13 57.261 -4.705 7.474 1.00 0.00 C ATOM 195 C LYS A 13 55.873 -4.081 7.573 1.00 0.00 C ATOM 196 O LYS A 13 55.152 -3.969 6.602 1.00 0.00 O ATOM 197 CB LYS A 13 57.207 -6.224 7.556 1.00 0.00 C ATOM 198 CG LYS A 13 56.748 -6.657 8.949 1.00 0.00 C ATOM 199 CD LYS A 13 57.879 -7.415 9.649 1.00 0.00 C ATOM 200 CE LYS A 13 57.661 -8.920 9.487 1.00 0.00 C ATOM 201 NZ LYS A 13 56.977 -9.348 10.739 1.00 0.00 N ATOM 0 H LYS A 13 58.504 -5.007 9.183 1.00 0.00 H new ATOM 0 HA LYS A 13 57.687 -4.397 6.519 1.00 0.00 H new ATOM 0 HB2 LYS A 13 56.523 -6.613 6.802 1.00 0.00 H new ATOM 0 HB3 LYS A 13 58.190 -6.643 7.341 1.00 0.00 H new ATOM 0 HG2 LYS A 13 56.463 -5.784 9.537 1.00 0.00 H new ATOM 0 HG3 LYS A 13 55.865 -7.291 8.871 1.00 0.00 H new ATOM 0 HD2 LYS A 13 58.841 -7.128 9.224 1.00 0.00 H new ATOM 0 HD3 LYS A 13 57.907 -7.153 10.707 1.00 0.00 H new ATOM 0 HE2 LYS A 13 57.052 -9.138 8.610 1.00 0.00 H new ATOM 0 HE3 LYS A 13 58.608 -9.444 9.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 56.794 -10.371 10.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 57.583 -9.134 11.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 56.076 -8.838 10.834 1.00 0.00 H new ATOM 215 N THR A 14 55.508 -3.655 8.750 1.00 0.00 N ATOM 216 CA THR A 14 54.184 -3.011 8.947 1.00 0.00 C ATOM 217 C THR A 14 54.362 -1.488 8.981 1.00 0.00 C ATOM 218 O THR A 14 53.455 -0.758 9.328 1.00 0.00 O ATOM 219 CB THR A 14 53.682 -3.530 10.302 1.00 0.00 C ATOM 220 OG1 THR A 14 54.143 -2.671 11.336 1.00 0.00 O ATOM 221 CG2 THR A 14 54.207 -4.950 10.544 1.00 0.00 C ATOM 0 H THR A 14 56.079 -3.728 9.592 1.00 0.00 H new ATOM 0 HA THR A 14 53.479 -3.240 8.148 1.00 0.00 H new ATOM 0 HB THR A 14 52.592 -3.548 10.299 1.00 0.00 H new ATOM 0 HG1 THR A 14 53.822 -3.000 12.202 1.00 0.00 H new ATOM 0 HG21 THR A 14 53.847 -5.312 11.507 1.00 0.00 H new ATOM 0 HG22 THR A 14 53.851 -5.609 9.752 1.00 0.00 H new ATOM 0 HG23 THR A 14 55.297 -4.940 10.545 1.00 0.00 H new ATOM 229 N ALA A 15 55.537 -1.010 8.636 1.00 0.00 N ATOM 230 CA ALA A 15 55.807 0.454 8.645 1.00 0.00 C ATOM 231 C ALA A 15 54.775 1.240 7.818 1.00 0.00 C ATOM 232 O ALA A 15 53.585 1.014 7.901 1.00 0.00 O ATOM 233 CB ALA A 15 57.191 0.555 8.021 1.00 0.00 C ATOM 0 H ALA A 15 56.327 -1.586 8.346 1.00 0.00 H new ATOM 0 HA ALA A 15 55.747 0.880 9.646 1.00 0.00 H new ATOM 0 HB1 ALA A 15 57.495 1.601 7.977 1.00 0.00 H new ATOM 0 HB2 ALA A 15 57.904 -0.005 8.626 1.00 0.00 H new ATOM 0 HB3 ALA A 15 57.167 0.141 7.013 1.00 0.00 H new ATOM 239 N GLU A 16 55.231 2.174 7.033 1.00 0.00 N ATOM 240 CA GLU A 16 54.303 2.999 6.209 1.00 0.00 C ATOM 241 C GLU A 16 55.108 3.946 5.310 1.00 0.00 C ATOM 242 O GLU A 16 56.015 4.621 5.753 1.00 0.00 O ATOM 243 CB GLU A 16 53.478 3.791 7.221 1.00 0.00 C ATOM 244 CG GLU A 16 52.100 3.149 7.369 1.00 0.00 C ATOM 245 CD GLU A 16 51.052 4.238 7.597 1.00 0.00 C ATOM 246 OE1 GLU A 16 50.886 5.067 6.716 1.00 0.00 O ATOM 247 OE2 GLU A 16 50.433 4.226 8.648 1.00 0.00 O ATOM 0 H GLU A 16 56.219 2.404 6.925 1.00 0.00 H new ATOM 0 HA GLU A 16 53.673 2.395 5.556 1.00 0.00 H new ATOM 0 HB2 GLU A 16 53.987 3.811 8.185 1.00 0.00 H new ATOM 0 HB3 GLU A 16 53.376 4.825 6.893 1.00 0.00 H new ATOM 0 HG2 GLU A 16 51.856 2.576 6.474 1.00 0.00 H new ATOM 0 HG3 GLU A 16 52.101 2.450 8.205 1.00 0.00 H new ATOM 254 N GLU A 17 54.783 3.986 4.048 1.00 0.00 N ATOM 255 CA GLU A 17 55.519 4.869 3.090 1.00 0.00 C ATOM 256 C GLU A 17 55.934 6.200 3.732 1.00 0.00 C ATOM 257 O GLU A 17 56.924 6.789 3.353 1.00 0.00 O ATOM 258 CB GLU A 17 54.527 5.124 1.954 1.00 0.00 C ATOM 259 CG GLU A 17 53.200 5.624 2.532 1.00 0.00 C ATOM 260 CD GLU A 17 52.436 6.399 1.457 1.00 0.00 C ATOM 261 OE1 GLU A 17 52.230 5.847 0.388 1.00 0.00 O ATOM 262 OE2 GLU A 17 52.068 7.532 1.720 1.00 0.00 O ATOM 0 H GLU A 17 54.030 3.439 3.631 1.00 0.00 H new ATOM 0 HA GLU A 17 56.443 4.398 2.755 1.00 0.00 H new ATOM 0 HB2 GLU A 17 54.934 5.861 1.261 1.00 0.00 H new ATOM 0 HB3 GLU A 17 54.366 4.208 1.386 1.00 0.00 H new ATOM 0 HG2 GLU A 17 52.603 4.782 2.882 1.00 0.00 H new ATOM 0 HG3 GLU A 17 53.385 6.264 3.395 1.00 0.00 H new ATOM 269 N ARG A 18 55.180 6.693 4.672 1.00 0.00 N ATOM 270 CA ARG A 18 55.529 8.007 5.302 1.00 0.00 C ATOM 271 C ARG A 18 56.902 7.970 5.978 1.00 0.00 C ATOM 272 O ARG A 18 57.701 8.866 5.818 1.00 0.00 O ATOM 273 CB ARG A 18 54.431 8.251 6.336 1.00 0.00 C ATOM 274 CG ARG A 18 54.358 7.058 7.292 1.00 0.00 C ATOM 275 CD ARG A 18 52.927 6.909 7.814 1.00 0.00 C ATOM 276 NE ARG A 18 52.627 8.204 8.484 1.00 0.00 N ATOM 277 CZ ARG A 18 51.395 8.514 8.782 1.00 0.00 C ATOM 278 NH1 ARG A 18 50.479 7.586 8.814 1.00 0.00 N ATOM 279 NH2 ARG A 18 51.079 9.752 9.048 1.00 0.00 N ATOM 0 H ARG A 18 54.337 6.248 5.035 1.00 0.00 H new ATOM 0 HA ARG A 18 55.587 8.800 4.556 1.00 0.00 H new ATOM 0 HB2 ARG A 18 54.637 9.165 6.893 1.00 0.00 H new ATOM 0 HB3 ARG A 18 53.472 8.391 5.838 1.00 0.00 H new ATOM 0 HG2 ARG A 18 54.666 6.147 6.778 1.00 0.00 H new ATOM 0 HG3 ARG A 18 55.047 7.203 8.124 1.00 0.00 H new ATOM 0 HD2 ARG A 18 52.228 6.714 7.001 1.00 0.00 H new ATOM 0 HD3 ARG A 18 52.846 6.075 8.511 1.00 0.00 H new ATOM 0 HE ARG A 18 53.384 8.849 8.710 1.00 0.00 H new ATOM 0 HH11 ARG A 18 50.726 6.618 8.606 1.00 0.00 H new ATOM 0 HH12 ARG A 18 49.516 7.828 9.047 1.00 0.00 H new ATOM 0 HH21 ARG A 18 51.795 10.478 9.023 1.00 0.00 H new ATOM 0 HH22 ARG A 18 50.116 9.994 9.281 1.00 0.00 H new ATOM 293 N GLU A 19 57.185 6.945 6.718 1.00 0.00 N ATOM 294 CA GLU A 19 58.499 6.836 7.386 1.00 0.00 C ATOM 295 C GLU A 19 59.443 6.093 6.449 1.00 0.00 C ATOM 296 O GLU A 19 60.648 6.118 6.604 1.00 0.00 O ATOM 297 CB GLU A 19 58.249 6.041 8.673 1.00 0.00 C ATOM 298 CG GLU A 19 57.321 4.852 8.409 1.00 0.00 C ATOM 299 CD GLU A 19 57.401 3.871 9.578 1.00 0.00 C ATOM 300 OE1 GLU A 19 58.338 3.980 10.353 1.00 0.00 O ATOM 301 OE2 GLU A 19 56.528 3.025 9.678 1.00 0.00 O ATOM 0 H GLU A 19 56.550 6.165 6.891 1.00 0.00 H new ATOM 0 HA GLU A 19 58.947 7.801 7.622 1.00 0.00 H new ATOM 0 HB2 GLU A 19 59.197 5.685 9.075 1.00 0.00 H new ATOM 0 HB3 GLU A 19 57.807 6.692 9.427 1.00 0.00 H new ATOM 0 HG2 GLU A 19 56.296 5.199 8.282 1.00 0.00 H new ATOM 0 HG3 GLU A 19 57.606 4.354 7.482 1.00 0.00 H new ATOM 308 N ILE A 20 58.894 5.465 5.442 1.00 0.00 N ATOM 309 CA ILE A 20 59.749 4.757 4.457 1.00 0.00 C ATOM 310 C ILE A 20 60.266 5.812 3.488 1.00 0.00 C ATOM 311 O ILE A 20 61.450 5.933 3.249 1.00 0.00 O ATOM 312 CB ILE A 20 58.821 3.734 3.773 1.00 0.00 C ATOM 313 CG1 ILE A 20 59.195 2.328 4.243 1.00 0.00 C ATOM 314 CG2 ILE A 20 58.961 3.797 2.246 1.00 0.00 C ATOM 315 CD1 ILE A 20 58.262 1.897 5.374 1.00 0.00 C ATOM 0 H ILE A 20 57.891 5.415 5.263 1.00 0.00 H new ATOM 0 HA ILE A 20 60.608 4.239 4.883 1.00 0.00 H new ATOM 0 HB ILE A 20 57.791 3.970 4.041 1.00 0.00 H new ATOM 0 HG12 ILE A 20 59.124 1.626 3.412 1.00 0.00 H new ATOM 0 HG13 ILE A 20 60.229 2.312 4.586 1.00 0.00 H new ATOM 0 HG21 ILE A 20 58.295 3.065 1.789 1.00 0.00 H new ATOM 0 HG22 ILE A 20 58.697 4.795 1.897 1.00 0.00 H new ATOM 0 HG23 ILE A 20 59.991 3.576 1.966 1.00 0.00 H new ATOM 0 HD11 ILE A 20 58.532 0.895 5.706 1.00 0.00 H new ATOM 0 HD12 ILE A 20 58.355 2.593 6.208 1.00 0.00 H new ATOM 0 HD13 ILE A 20 57.233 1.896 5.016 1.00 0.00 H new ATOM 327 N ARG A 21 59.377 6.610 2.966 1.00 0.00 N ATOM 328 CA ARG A 21 59.818 7.694 2.059 1.00 0.00 C ATOM 329 C ARG A 21 60.811 8.531 2.841 1.00 0.00 C ATOM 330 O ARG A 21 61.758 9.071 2.314 1.00 0.00 O ATOM 331 CB ARG A 21 58.550 8.496 1.744 1.00 0.00 C ATOM 332 CG ARG A 21 57.987 9.104 3.033 1.00 0.00 C ATOM 333 CD ARG A 21 58.719 10.411 3.359 1.00 0.00 C ATOM 334 NE ARG A 21 57.758 11.490 2.996 1.00 0.00 N ATOM 335 CZ ARG A 21 57.209 12.219 3.928 1.00 0.00 C ATOM 336 NH1 ARG A 21 57.035 11.727 5.125 1.00 0.00 N ATOM 337 NH2 ARG A 21 56.835 13.442 3.665 1.00 0.00 N ATOM 0 H ARG A 21 58.372 6.556 3.129 1.00 0.00 H new ATOM 0 HA ARG A 21 60.287 7.351 1.137 1.00 0.00 H new ATOM 0 HB2 ARG A 21 58.777 9.285 1.027 1.00 0.00 H new ATOM 0 HB3 ARG A 21 57.805 7.849 1.281 1.00 0.00 H new ATOM 0 HG2 ARG A 21 56.920 9.294 2.919 1.00 0.00 H new ATOM 0 HG3 ARG A 21 58.100 8.399 3.857 1.00 0.00 H new ATOM 0 HD2 ARG A 21 58.988 10.460 4.414 1.00 0.00 H new ATOM 0 HD3 ARG A 21 59.644 10.498 2.790 1.00 0.00 H new ATOM 0 HE ARG A 21 57.529 11.659 2.017 1.00 0.00 H new ATOM 0 HH11 ARG A 21 57.328 10.772 5.332 1.00 0.00 H new ATOM 0 HH12 ARG A 21 56.606 12.297 5.853 1.00 0.00 H new ATOM 0 HH21 ARG A 21 56.972 13.827 2.731 1.00 0.00 H new ATOM 0 HH22 ARG A 21 56.406 14.012 4.394 1.00 0.00 H new ATOM 351 N LYS A 22 60.581 8.608 4.118 1.00 0.00 N ATOM 352 CA LYS A 22 61.466 9.371 5.026 1.00 0.00 C ATOM 353 C LYS A 22 62.745 8.574 5.305 1.00 0.00 C ATOM 354 O LYS A 22 63.844 9.086 5.218 1.00 0.00 O ATOM 355 CB LYS A 22 60.632 9.516 6.306 1.00 0.00 C ATOM 356 CG LYS A 22 61.095 10.752 7.078 1.00 0.00 C ATOM 357 CD LYS A 22 62.486 10.500 7.659 1.00 0.00 C ATOM 358 CE LYS A 22 62.383 9.460 8.778 1.00 0.00 C ATOM 359 NZ LYS A 22 63.451 8.461 8.487 1.00 0.00 N ATOM 0 H LYS A 22 59.791 8.159 4.581 1.00 0.00 H new ATOM 0 HA LYS A 22 61.779 10.331 4.615 1.00 0.00 H new ATOM 0 HB2 LYS A 22 59.575 9.605 6.056 1.00 0.00 H new ATOM 0 HB3 LYS A 22 60.739 8.626 6.926 1.00 0.00 H new ATOM 0 HG2 LYS A 22 61.117 11.619 6.418 1.00 0.00 H new ATOM 0 HG3 LYS A 22 60.391 10.979 7.878 1.00 0.00 H new ATOM 0 HD2 LYS A 22 63.161 10.147 6.879 1.00 0.00 H new ATOM 0 HD3 LYS A 22 62.905 11.429 8.047 1.00 0.00 H new ATOM 0 HE2 LYS A 22 62.530 9.919 9.756 1.00 0.00 H new ATOM 0 HE3 LYS A 22 61.399 8.991 8.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 63.029 7.513 8.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 63.916 8.702 7.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 64.154 8.471 9.254 1.00 0.00 H new ATOM 373 N ALA A 23 62.601 7.325 5.646 1.00 0.00 N ATOM 374 CA ALA A 23 63.791 6.479 5.945 1.00 0.00 C ATOM 375 C ALA A 23 64.859 6.687 4.877 1.00 0.00 C ATOM 376 O ALA A 23 66.015 6.921 5.173 1.00 0.00 O ATOM 377 CB ALA A 23 63.264 5.049 5.915 1.00 0.00 C ATOM 0 H ALA A 23 61.703 6.849 5.731 1.00 0.00 H new ATOM 0 HA ALA A 23 64.252 6.722 6.902 1.00 0.00 H new ATOM 0 HB1 ALA A 23 64.079 4.356 6.126 1.00 0.00 H new ATOM 0 HB2 ALA A 23 62.485 4.933 6.668 1.00 0.00 H new ATOM 0 HB3 ALA A 23 62.851 4.834 4.929 1.00 0.00 H new ATOM 383 N TYR A 24 64.476 6.630 3.637 1.00 0.00 N ATOM 384 CA TYR A 24 65.455 6.856 2.549 1.00 0.00 C ATOM 385 C TYR A 24 65.823 8.331 2.576 1.00 0.00 C ATOM 386 O TYR A 24 66.970 8.711 2.487 1.00 0.00 O ATOM 387 CB TYR A 24 64.698 6.487 1.272 1.00 0.00 C ATOM 388 CG TYR A 24 65.659 6.432 0.107 1.00 0.00 C ATOM 389 CD1 TYR A 24 66.907 5.812 0.250 1.00 0.00 C ATOM 390 CD2 TYR A 24 65.298 7.003 -1.120 1.00 0.00 C ATOM 391 CE1 TYR A 24 67.794 5.767 -0.834 1.00 0.00 C ATOM 392 CE2 TYR A 24 66.185 6.956 -2.203 1.00 0.00 C ATOM 393 CZ TYR A 24 67.433 6.338 -2.060 1.00 0.00 C ATOM 394 OH TYR A 24 68.305 6.292 -3.128 1.00 0.00 O ATOM 0 H TYR A 24 63.523 6.436 3.330 1.00 0.00 H new ATOM 0 HA TYR A 24 66.374 6.276 2.632 1.00 0.00 H new ATOM 0 HB2 TYR A 24 64.206 5.522 1.396 1.00 0.00 H new ATOM 0 HB3 TYR A 24 63.916 7.221 1.076 1.00 0.00 H new ATOM 0 HD1 TYR A 24 67.185 5.369 1.195 1.00 0.00 H new ATOM 0 HD2 TYR A 24 64.335 7.480 -1.231 1.00 0.00 H new ATOM 0 HE1 TYR A 24 68.757 5.291 -0.723 1.00 0.00 H new ATOM 0 HE2 TYR A 24 65.906 7.397 -3.149 1.00 0.00 H new ATOM 0 HH TYR A 24 67.898 6.733 -3.902 1.00 0.00 H new ATOM 404 N LYS A 25 64.833 9.153 2.739 1.00 0.00 N ATOM 405 CA LYS A 25 65.054 10.617 2.819 1.00 0.00 C ATOM 406 C LYS A 25 66.106 10.941 3.880 1.00 0.00 C ATOM 407 O LYS A 25 66.819 11.921 3.785 1.00 0.00 O ATOM 408 CB LYS A 25 63.697 11.145 3.259 1.00 0.00 C ATOM 409 CG LYS A 25 63.162 12.134 2.225 1.00 0.00 C ATOM 410 CD LYS A 25 61.923 11.538 1.561 1.00 0.00 C ATOM 411 CE LYS A 25 61.341 12.543 0.565 1.00 0.00 C ATOM 412 NZ LYS A 25 61.941 12.171 -0.747 1.00 0.00 N ATOM 0 H LYS A 25 63.858 8.866 2.822 1.00 0.00 H new ATOM 0 HA LYS A 25 65.410 11.048 1.883 1.00 0.00 H new ATOM 0 HB2 LYS A 25 62.997 10.318 3.380 1.00 0.00 H new ATOM 0 HB3 LYS A 25 63.785 11.633 4.230 1.00 0.00 H new ATOM 0 HG2 LYS A 25 62.914 13.081 2.704 1.00 0.00 H new ATOM 0 HG3 LYS A 25 63.925 12.346 1.476 1.00 0.00 H new ATOM 0 HD2 LYS A 25 62.183 10.612 1.049 1.00 0.00 H new ATOM 0 HD3 LYS A 25 61.179 11.287 2.316 1.00 0.00 H new ATOM 0 HE2 LYS A 25 60.253 12.484 0.533 1.00 0.00 H new ATOM 0 HE3 LYS A 25 61.596 13.566 0.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 61.590 12.815 -1.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 62.977 12.243 -0.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 61.675 11.194 -0.986 1.00 0.00 H new ATOM 426 N ARG A 26 66.189 10.136 4.900 1.00 0.00 N ATOM 427 CA ARG A 26 67.172 10.401 5.986 1.00 0.00 C ATOM 428 C ARG A 26 68.571 9.915 5.588 1.00 0.00 C ATOM 429 O ARG A 26 69.544 10.634 5.692 1.00 0.00 O ATOM 430 CB ARG A 26 66.653 9.601 7.178 1.00 0.00 C ATOM 431 CG ARG A 26 65.799 10.505 8.067 1.00 0.00 C ATOM 432 CD ARG A 26 66.307 10.429 9.507 1.00 0.00 C ATOM 433 NE ARG A 26 67.767 10.708 9.416 1.00 0.00 N ATOM 434 CZ ARG A 26 68.602 10.063 10.184 1.00 0.00 C ATOM 435 NH1 ARG A 26 69.048 8.889 9.824 1.00 0.00 N ATOM 436 NH2 ARG A 26 68.990 10.589 11.313 1.00 0.00 N ATOM 0 H ARG A 26 65.616 9.302 5.029 1.00 0.00 H new ATOM 0 HA ARG A 26 67.264 11.465 6.203 1.00 0.00 H new ATOM 0 HB2 ARG A 26 66.063 8.753 6.831 1.00 0.00 H new ATOM 0 HB3 ARG A 26 67.488 9.196 7.749 1.00 0.00 H new ATOM 0 HG2 ARG A 26 65.843 11.533 7.708 1.00 0.00 H new ATOM 0 HG3 ARG A 26 64.755 10.196 8.022 1.00 0.00 H new ATOM 0 HD2 ARG A 26 65.805 11.159 10.142 1.00 0.00 H new ATOM 0 HD3 ARG A 26 66.119 9.447 9.940 1.00 0.00 H new ATOM 0 HE ARG A 26 68.114 11.402 8.754 1.00 0.00 H new ATOM 0 HH11 ARG A 26 68.744 8.476 8.942 1.00 0.00 H new ATOM 0 HH12 ARG A 26 69.701 8.385 10.425 1.00 0.00 H new ATOM 0 HH21 ARG A 26 68.641 11.505 11.596 1.00 0.00 H new ATOM 0 HH22 ARG A 26 69.643 10.085 11.913 1.00 0.00 H new ATOM 450 N LEU A 27 68.676 8.694 5.143 1.00 0.00 N ATOM 451 CA LEU A 27 70.001 8.146 4.745 1.00 0.00 C ATOM 452 C LEU A 27 70.384 8.635 3.356 1.00 0.00 C ATOM 453 O LEU A 27 71.543 8.783 3.032 1.00 0.00 O ATOM 454 CB LEU A 27 69.817 6.626 4.750 1.00 0.00 C ATOM 455 CG LEU A 27 69.142 6.165 3.456 1.00 0.00 C ATOM 456 CD1 LEU A 27 70.211 5.815 2.418 1.00 0.00 C ATOM 457 CD2 LEU A 27 68.286 4.929 3.743 1.00 0.00 C ATOM 0 H LEU A 27 67.894 8.048 5.037 1.00 0.00 H new ATOM 0 HA LEU A 27 70.797 8.464 5.418 1.00 0.00 H new ATOM 0 HB2 LEU A 27 70.785 6.137 4.857 1.00 0.00 H new ATOM 0 HB3 LEU A 27 69.214 6.329 5.608 1.00 0.00 H new ATOM 0 HG LEU A 27 68.510 6.965 3.070 1.00 0.00 H new ATOM 0 HD11 LEU A 27 69.730 5.487 1.497 1.00 0.00 H new ATOM 0 HD12 LEU A 27 70.822 6.694 2.215 1.00 0.00 H new ATOM 0 HD13 LEU A 27 70.843 5.014 2.802 1.00 0.00 H new ATOM 0 HD21 LEU A 27 67.804 4.599 2.823 1.00 0.00 H new ATOM 0 HD22 LEU A 27 68.919 4.130 4.128 1.00 0.00 H new ATOM 0 HD23 LEU A 27 67.525 5.177 4.482 1.00 0.00 H new ATOM 469 N ALA A 28 69.410 8.865 2.529 1.00 0.00 N ATOM 470 CA ALA A 28 69.697 9.319 1.152 1.00 0.00 C ATOM 471 C ALA A 28 70.164 10.766 1.172 1.00 0.00 C ATOM 472 O ALA A 28 71.065 11.143 0.450 1.00 0.00 O ATOM 473 CB ALA A 28 68.368 9.156 0.424 1.00 0.00 C ATOM 0 H ALA A 28 68.421 8.756 2.752 1.00 0.00 H new ATOM 0 HA ALA A 28 70.492 8.756 0.663 1.00 0.00 H new ATOM 0 HB1 ALA A 28 68.481 9.470 -0.614 1.00 0.00 H new ATOM 0 HB2 ALA A 28 68.062 8.110 0.456 1.00 0.00 H new ATOM 0 HB3 ALA A 28 67.610 9.771 0.909 1.00 0.00 H new ATOM 479 N MET A 29 69.592 11.577 2.011 1.00 0.00 N ATOM 480 CA MET A 29 70.064 12.980 2.071 1.00 0.00 C ATOM 481 C MET A 29 71.497 12.969 2.587 1.00 0.00 C ATOM 482 O MET A 29 72.298 13.828 2.273 1.00 0.00 O ATOM 483 CB MET A 29 69.127 13.698 3.048 1.00 0.00 C ATOM 484 CG MET A 29 69.306 13.123 4.454 1.00 0.00 C ATOM 485 SD MET A 29 68.667 14.300 5.670 1.00 0.00 S ATOM 486 CE MET A 29 69.967 15.546 5.481 1.00 0.00 C ATOM 0 H MET A 29 68.832 11.335 2.647 1.00 0.00 H new ATOM 0 HA MET A 29 70.053 13.482 1.104 1.00 0.00 H new ATOM 0 HB2 MET A 29 69.341 14.767 3.052 1.00 0.00 H new ATOM 0 HB3 MET A 29 68.092 13.581 2.726 1.00 0.00 H new ATOM 0 HG2 MET A 29 68.779 12.173 4.540 1.00 0.00 H new ATOM 0 HG3 MET A 29 70.360 12.922 4.645 1.00 0.00 H new ATOM 0 HE1 MET A 29 70.391 15.780 6.457 1.00 0.00 H new ATOM 0 HE2 MET A 29 70.750 15.159 4.828 1.00 0.00 H new ATOM 0 HE3 MET A 29 69.544 16.450 5.043 1.00 0.00 H new ATOM 496 N LYS A 30 71.830 11.975 3.368 1.00 0.00 N ATOM 497 CA LYS A 30 73.214 11.871 3.900 1.00 0.00 C ATOM 498 C LYS A 30 74.091 11.071 2.933 1.00 0.00 C ATOM 499 O LYS A 30 75.303 11.099 3.017 1.00 0.00 O ATOM 500 CB LYS A 30 73.073 11.147 5.237 1.00 0.00 C ATOM 501 CG LYS A 30 73.095 12.172 6.372 1.00 0.00 C ATOM 502 CD LYS A 30 71.911 11.924 7.309 1.00 0.00 C ATOM 503 CE LYS A 30 72.401 11.220 8.574 1.00 0.00 C ATOM 504 NZ LYS A 30 72.538 9.789 8.185 1.00 0.00 N ATOM 0 H LYS A 30 71.198 11.229 3.659 1.00 0.00 H new ATOM 0 HA LYS A 30 73.688 12.845 4.020 1.00 0.00 H new ATOM 0 HB2 LYS A 30 72.142 10.581 5.261 1.00 0.00 H new ATOM 0 HB3 LYS A 30 73.885 10.430 5.363 1.00 0.00 H new ATOM 0 HG2 LYS A 30 74.031 12.098 6.925 1.00 0.00 H new ATOM 0 HG3 LYS A 30 73.045 13.182 5.965 1.00 0.00 H new ATOM 0 HD2 LYS A 30 71.434 12.869 7.568 1.00 0.00 H new ATOM 0 HD3 LYS A 30 71.159 11.314 6.809 1.00 0.00 H new ATOM 0 HE2 LYS A 30 73.352 11.631 8.912 1.00 0.00 H new ATOM 0 HE3 LYS A 30 71.693 11.341 9.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 72.739 9.217 9.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 71.653 9.462 7.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 73.318 9.687 7.505 1.00 0.00 H new ATOM 518 N TYR A 31 73.492 10.357 2.013 1.00 0.00 N ATOM 519 CA TYR A 31 74.312 9.563 1.048 1.00 0.00 C ATOM 520 C TYR A 31 74.324 10.233 -0.320 1.00 0.00 C ATOM 521 O TYR A 31 74.902 9.734 -1.265 1.00 0.00 O ATOM 522 CB TYR A 31 73.662 8.183 0.985 1.00 0.00 C ATOM 523 CG TYR A 31 74.452 7.225 1.845 1.00 0.00 C ATOM 524 CD1 TYR A 31 75.169 7.706 2.947 1.00 0.00 C ATOM 525 CD2 TYR A 31 74.468 5.860 1.541 1.00 0.00 C ATOM 526 CE1 TYR A 31 75.903 6.823 3.744 1.00 0.00 C ATOM 527 CE2 TYR A 31 75.202 4.975 2.338 1.00 0.00 C ATOM 528 CZ TYR A 31 75.918 5.455 3.441 1.00 0.00 C ATOM 529 OH TYR A 31 76.641 4.581 4.227 1.00 0.00 O ATOM 0 H TYR A 31 72.482 10.290 1.889 1.00 0.00 H new ATOM 0 HA TYR A 31 75.353 9.491 1.364 1.00 0.00 H new ATOM 0 HB2 TYR A 31 72.630 8.237 1.333 1.00 0.00 H new ATOM 0 HB3 TYR A 31 73.633 7.828 -0.045 1.00 0.00 H new ATOM 0 HD1 TYR A 31 75.155 8.760 3.181 1.00 0.00 H new ATOM 0 HD2 TYR A 31 73.914 5.489 0.691 1.00 0.00 H new ATOM 0 HE1 TYR A 31 76.458 7.195 4.593 1.00 0.00 H new ATOM 0 HE2 TYR A 31 75.216 3.921 2.102 1.00 0.00 H new ATOM 0 HH TYR A 31 76.543 3.670 3.879 1.00 0.00 H new ATOM 539 N HIS A 32 73.705 11.367 -0.406 1.00 0.00 N ATOM 540 CA HIS A 32 73.675 12.147 -1.670 1.00 0.00 C ATOM 541 C HIS A 32 75.118 12.428 -2.133 1.00 0.00 C ATOM 542 O HIS A 32 75.974 11.594 -1.926 1.00 0.00 O ATOM 543 CB HIS A 32 72.884 13.374 -1.229 1.00 0.00 C ATOM 544 CG HIS A 32 73.666 14.103 -0.168 1.00 0.00 C ATOM 545 ND1 HIS A 32 74.542 13.661 0.798 1.00 0.00 N flip ATOM 546 CD2 HIS A 32 73.585 15.474 -0.004 1.00 0.00 C flip ATOM 547 CE1 HIS A 32 74.995 14.742 1.547 1.00 0.00 C flip ATOM 548 NE2 HIS A 32 74.388 15.809 1.022 1.00 0.00 N flip ATOM 0 H HIS A 32 73.203 11.801 0.368 1.00 0.00 H new ATOM 0 HA HIS A 32 73.222 11.669 -2.539 1.00 0.00 H new ATOM 0 HB2 HIS A 32 72.701 14.030 -2.080 1.00 0.00 H new ATOM 0 HB3 HIS A 32 71.910 13.075 -0.841 1.00 0.00 H new ATOM 0 HD2 HIS A 32 72.986 16.153 -0.593 1.00 0.00 H new ATOM 0 HE1 HIS A 32 75.688 14.722 2.375 1.00 0.00 H new ATOM 0 HE2 HIS A 32 74.518 16.763 1.358 1.00 0.00 H new ATOM 556 N PRO A 33 75.393 13.545 -2.765 1.00 0.00 N ATOM 557 CA PRO A 33 76.780 13.776 -3.231 1.00 0.00 C ATOM 558 C PRO A 33 77.731 13.981 -2.048 1.00 0.00 C ATOM 559 O PRO A 33 78.489 14.930 -1.994 1.00 0.00 O ATOM 560 CB PRO A 33 76.668 15.011 -4.117 1.00 0.00 C ATOM 561 CG PRO A 33 75.439 15.709 -3.649 1.00 0.00 C ATOM 562 CD PRO A 33 74.514 14.670 -3.096 1.00 0.00 C ATOM 0 HA PRO A 33 77.198 12.929 -3.775 1.00 0.00 H new ATOM 0 HB2 PRO A 33 77.546 15.649 -4.018 1.00 0.00 H new ATOM 0 HB3 PRO A 33 76.590 14.737 -5.169 1.00 0.00 H new ATOM 0 HG2 PRO A 33 75.685 16.448 -2.887 1.00 0.00 H new ATOM 0 HG3 PRO A 33 74.966 16.245 -4.472 1.00 0.00 H new ATOM 0 HD2 PRO A 33 73.986 15.035 -2.215 1.00 0.00 H new ATOM 0 HD3 PRO A 33 73.757 14.382 -3.825 1.00 0.00 H new ATOM 570 N ASP A 34 77.710 13.061 -1.120 1.00 0.00 N ATOM 571 CA ASP A 34 78.620 13.137 0.055 1.00 0.00 C ATOM 572 C ASP A 34 79.666 12.029 -0.099 1.00 0.00 C ATOM 573 O ASP A 34 80.843 12.218 0.134 1.00 0.00 O ATOM 574 CB ASP A 34 77.706 12.907 1.280 1.00 0.00 C ATOM 575 CG ASP A 34 78.152 11.678 2.088 1.00 0.00 C ATOM 576 OD1 ASP A 34 79.210 11.744 2.691 1.00 0.00 O ATOM 577 OD2 ASP A 34 77.427 10.696 2.085 1.00 0.00 O ATOM 0 H ASP A 34 77.091 12.250 -1.129 1.00 0.00 H new ATOM 0 HA ASP A 34 79.153 14.083 0.155 1.00 0.00 H new ATOM 0 HB2 ASP A 34 77.722 13.790 1.919 1.00 0.00 H new ATOM 0 HB3 ASP A 34 76.677 12.772 0.948 1.00 0.00 H new ATOM 582 N ARG A 35 79.220 10.871 -0.497 1.00 0.00 N ATOM 583 CA ARG A 35 80.141 9.724 -0.685 1.00 0.00 C ATOM 584 C ARG A 35 79.687 8.879 -1.882 1.00 0.00 C ATOM 585 O ARG A 35 80.480 8.206 -2.511 1.00 0.00 O ATOM 586 CB ARG A 35 80.017 8.923 0.608 1.00 0.00 C ATOM 587 CG ARG A 35 78.553 8.527 0.809 1.00 0.00 C ATOM 588 CD ARG A 35 78.223 7.329 -0.079 1.00 0.00 C ATOM 589 NE ARG A 35 77.808 6.252 0.863 1.00 0.00 N ATOM 590 CZ ARG A 35 78.670 5.343 1.233 1.00 0.00 C ATOM 591 NH1 ARG A 35 79.841 5.701 1.684 1.00 0.00 N ATOM 592 NH2 ARG A 35 78.359 4.077 1.154 1.00 0.00 N ATOM 0 H ARG A 35 78.241 10.671 -0.702 1.00 0.00 H new ATOM 0 HA ARG A 35 81.167 10.035 -0.884 1.00 0.00 H new ATOM 0 HB2 ARG A 35 80.645 8.033 0.562 1.00 0.00 H new ATOM 0 HB3 ARG A 35 80.366 9.516 1.453 1.00 0.00 H new ATOM 0 HG2 ARG A 35 78.373 8.279 1.855 1.00 0.00 H new ATOM 0 HG3 ARG A 35 77.901 9.366 0.564 1.00 0.00 H new ATOM 0 HD2 ARG A 35 77.425 7.567 -0.782 1.00 0.00 H new ATOM 0 HD3 ARG A 35 79.088 7.025 -0.669 1.00 0.00 H new ATOM 0 HE ARG A 35 76.852 6.224 1.218 1.00 0.00 H new ATOM 0 HH11 ARG A 35 80.083 6.690 1.747 1.00 0.00 H new ATOM 0 HH12 ARG A 35 80.515 4.992 1.973 1.00 0.00 H new ATOM 0 HH21 ARG A 35 77.443 3.798 0.803 1.00 0.00 H new ATOM 0 HH22 ARG A 35 79.032 3.367 1.443 1.00 0.00 H new ATOM 606 N ASN A 36 78.413 8.896 -2.196 1.00 0.00 N ATOM 607 CA ASN A 36 77.919 8.083 -3.337 1.00 0.00 C ATOM 608 C ASN A 36 78.784 8.332 -4.573 1.00 0.00 C ATOM 609 O ASN A 36 78.830 7.529 -5.483 1.00 0.00 O ATOM 610 CB ASN A 36 76.487 8.563 -3.564 1.00 0.00 C ATOM 611 CG ASN A 36 75.523 7.708 -2.737 1.00 0.00 C ATOM 612 OD1 ASN A 36 75.940 6.813 -2.031 1.00 0.00 O ATOM 613 ND2 ASN A 36 74.240 7.949 -2.799 1.00 0.00 N ATOM 0 H ASN A 36 77.700 9.439 -1.708 1.00 0.00 H new ATOM 0 HA ASN A 36 77.960 7.012 -3.139 1.00 0.00 H new ATOM 0 HB2 ASN A 36 76.395 9.611 -3.280 1.00 0.00 H new ATOM 0 HB3 ASN A 36 76.233 8.496 -4.622 1.00 0.00 H new ATOM 0 HD21 ASN A 36 73.588 7.385 -2.254 1.00 0.00 H new ATOM 0 HD22 ASN A 36 73.891 8.701 -3.393 1.00 0.00 H new ATOM 620 N GLN A 37 79.474 9.436 -4.607 1.00 0.00 N ATOM 621 CA GLN A 37 80.344 9.733 -5.777 1.00 0.00 C ATOM 622 C GLN A 37 81.665 8.973 -5.647 1.00 0.00 C ATOM 623 O GLN A 37 82.573 9.147 -6.436 1.00 0.00 O ATOM 624 CB GLN A 37 80.586 11.241 -5.713 1.00 0.00 C ATOM 625 CG GLN A 37 79.245 11.972 -5.612 1.00 0.00 C ATOM 626 CD GLN A 37 78.657 12.152 -7.012 1.00 0.00 C ATOM 627 OE1 GLN A 37 78.371 11.187 -7.693 1.00 0.00 O ATOM 628 NE2 GLN A 37 78.463 13.356 -7.475 1.00 0.00 N ATOM 0 H GLN A 37 79.473 10.146 -3.875 1.00 0.00 H new ATOM 0 HA GLN A 37 79.891 9.433 -6.722 1.00 0.00 H new ATOM 0 HB2 GLN A 37 81.210 11.483 -4.852 1.00 0.00 H new ATOM 0 HB3 GLN A 37 81.126 11.571 -6.601 1.00 0.00 H new ATOM 0 HG2 GLN A 37 78.556 11.405 -4.986 1.00 0.00 H new ATOM 0 HG3 GLN A 37 79.383 12.943 -5.136 1.00 0.00 H new ATOM 0 HE21 GLN A 37 78.703 14.167 -6.904 1.00 0.00 H new ATOM 0 HE22 GLN A 37 78.072 13.487 -8.408 1.00 0.00 H new ATOM 637 N GLY A 38 81.786 8.136 -4.649 1.00 0.00 N ATOM 638 CA GLY A 38 83.058 7.377 -4.471 1.00 0.00 C ATOM 639 C GLY A 38 82.764 5.883 -4.315 1.00 0.00 C ATOM 640 O GLY A 38 83.580 5.133 -3.816 1.00 0.00 O ATOM 0 H GLY A 38 81.064 7.947 -3.954 1.00 0.00 H new ATOM 0 HA2 GLY A 38 83.710 7.539 -5.329 1.00 0.00 H new ATOM 0 HA3 GLY A 38 83.589 7.744 -3.593 1.00 0.00 H new ATOM 644 N ASP A 39 81.613 5.437 -4.740 1.00 0.00 N ATOM 645 CA ASP A 39 81.291 3.986 -4.610 1.00 0.00 C ATOM 646 C ASP A 39 79.934 3.678 -5.250 1.00 0.00 C ATOM 647 O ASP A 39 78.899 4.080 -4.756 1.00 0.00 O ATOM 648 CB ASP A 39 81.245 3.724 -3.103 1.00 0.00 C ATOM 649 CG ASP A 39 82.204 2.585 -2.750 1.00 0.00 C ATOM 650 OD1 ASP A 39 82.716 1.963 -3.666 1.00 0.00 O ATOM 651 OD2 ASP A 39 82.410 2.355 -1.570 1.00 0.00 O ATOM 0 H ASP A 39 80.886 6.010 -5.169 1.00 0.00 H new ATOM 0 HA ASP A 39 82.025 3.357 -5.113 1.00 0.00 H new ATOM 0 HB2 ASP A 39 81.521 4.627 -2.558 1.00 0.00 H new ATOM 0 HB3 ASP A 39 80.230 3.466 -2.799 1.00 0.00 H new ATOM 656 N LYS A 40 79.929 2.959 -6.340 1.00 0.00 N ATOM 657 CA LYS A 40 78.638 2.617 -6.999 1.00 0.00 C ATOM 658 C LYS A 40 78.092 1.336 -6.394 1.00 0.00 C ATOM 659 O LYS A 40 76.904 1.110 -6.330 1.00 0.00 O ATOM 660 CB LYS A 40 78.975 2.431 -8.478 1.00 0.00 C ATOM 661 CG LYS A 40 79.552 3.731 -9.038 1.00 0.00 C ATOM 662 CD LYS A 40 78.955 3.999 -10.421 1.00 0.00 C ATOM 663 CE LYS A 40 80.031 3.797 -11.489 1.00 0.00 C ATOM 664 NZ LYS A 40 79.329 3.121 -12.617 1.00 0.00 N ATOM 0 H LYS A 40 80.763 2.595 -6.801 1.00 0.00 H new ATOM 0 HA LYS A 40 77.877 3.386 -6.866 1.00 0.00 H new ATOM 0 HB2 LYS A 40 79.693 1.620 -8.599 1.00 0.00 H new ATOM 0 HB3 LYS A 40 78.080 2.149 -9.033 1.00 0.00 H new ATOM 0 HG2 LYS A 40 79.328 4.560 -8.366 1.00 0.00 H new ATOM 0 HG3 LYS A 40 80.638 3.660 -9.106 1.00 0.00 H new ATOM 0 HD2 LYS A 40 78.116 3.327 -10.603 1.00 0.00 H new ATOM 0 HD3 LYS A 40 78.565 5.016 -10.470 1.00 0.00 H new ATOM 0 HE2 LYS A 40 80.459 4.749 -11.804 1.00 0.00 H new ATOM 0 HE3 LYS A 40 80.852 3.187 -11.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 80.002 2.948 -13.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 78.938 2.215 -12.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 78.557 3.728 -12.959 1.00 0.00 H new ATOM 678 N GLU A 41 78.968 0.514 -5.928 1.00 0.00 N ATOM 679 CA GLU A 41 78.554 -0.751 -5.276 1.00 0.00 C ATOM 680 C GLU A 41 77.357 -0.491 -4.358 1.00 0.00 C ATOM 681 O GLU A 41 76.532 -1.353 -4.129 1.00 0.00 O ATOM 682 CB GLU A 41 79.772 -1.124 -4.437 1.00 0.00 C ATOM 683 CG GLU A 41 80.245 0.130 -3.691 1.00 0.00 C ATOM 684 CD GLU A 41 81.273 -0.256 -2.629 1.00 0.00 C ATOM 685 OE1 GLU A 41 82.363 -0.657 -3.006 1.00 0.00 O ATOM 686 OE2 GLU A 41 80.956 -0.145 -1.456 1.00 0.00 O ATOM 0 H GLU A 41 79.976 0.663 -5.969 1.00 0.00 H new ATOM 0 HA GLU A 41 78.259 -1.527 -5.983 1.00 0.00 H new ATOM 0 HB2 GLU A 41 79.518 -1.914 -3.730 1.00 0.00 H new ATOM 0 HB3 GLU A 41 80.568 -1.510 -5.074 1.00 0.00 H new ATOM 0 HG2 GLU A 41 80.683 0.839 -4.394 1.00 0.00 H new ATOM 0 HG3 GLU A 41 79.396 0.628 -3.224 1.00 0.00 H new ATOM 693 N ALA A 42 77.268 0.700 -3.825 1.00 0.00 N ATOM 694 CA ALA A 42 76.136 1.033 -2.911 1.00 0.00 C ATOM 695 C ALA A 42 74.941 1.540 -3.717 1.00 0.00 C ATOM 696 O ALA A 42 73.827 1.583 -3.234 1.00 0.00 O ATOM 697 CB ALA A 42 76.678 2.131 -1.997 1.00 0.00 C ATOM 0 H ALA A 42 77.932 1.458 -3.984 1.00 0.00 H new ATOM 0 HA ALA A 42 75.790 0.168 -2.345 1.00 0.00 H new ATOM 0 HB1 ALA A 42 75.903 2.433 -1.292 1.00 0.00 H new ATOM 0 HB2 ALA A 42 77.541 1.754 -1.448 1.00 0.00 H new ATOM 0 HB3 ALA A 42 76.977 2.990 -2.598 1.00 0.00 H new ATOM 703 N GLU A 43 75.170 1.919 -4.944 1.00 0.00 N ATOM 704 CA GLU A 43 74.051 2.421 -5.797 1.00 0.00 C ATOM 705 C GLU A 43 72.799 1.603 -5.571 1.00 0.00 C ATOM 706 O GLU A 43 71.708 2.121 -5.463 1.00 0.00 O ATOM 707 CB GLU A 43 74.489 2.187 -7.235 1.00 0.00 C ATOM 708 CG GLU A 43 73.513 2.892 -8.177 1.00 0.00 C ATOM 709 CD GLU A 43 74.259 3.941 -9.003 1.00 0.00 C ATOM 710 OE1 GLU A 43 75.016 4.699 -8.416 1.00 0.00 O ATOM 711 OE2 GLU A 43 74.062 3.971 -10.207 1.00 0.00 O ATOM 0 H GLU A 43 76.085 1.903 -5.395 1.00 0.00 H new ATOM 0 HA GLU A 43 73.839 3.466 -5.569 1.00 0.00 H new ATOM 0 HB2 GLU A 43 75.499 2.567 -7.387 1.00 0.00 H new ATOM 0 HB3 GLU A 43 74.515 1.119 -7.451 1.00 0.00 H new ATOM 0 HG2 GLU A 43 73.040 2.165 -8.837 1.00 0.00 H new ATOM 0 HG3 GLU A 43 72.717 3.366 -7.603 1.00 0.00 H new ATOM 718 N ALA A 44 72.945 0.318 -5.555 1.00 0.00 N ATOM 719 CA ALA A 44 71.757 -0.536 -5.398 1.00 0.00 C ATOM 720 C ALA A 44 71.024 -0.218 -4.099 1.00 0.00 C ATOM 721 O ALA A 44 69.869 0.156 -4.112 1.00 0.00 O ATOM 722 CB ALA A 44 72.280 -1.973 -5.404 1.00 0.00 C ATOM 0 H ALA A 44 73.834 -0.175 -5.644 1.00 0.00 H new ATOM 0 HA ALA A 44 71.035 -0.373 -6.198 1.00 0.00 H new ATOM 0 HB1 ALA A 44 71.445 -2.665 -5.290 1.00 0.00 H new ATOM 0 HB2 ALA A 44 72.789 -2.171 -6.347 1.00 0.00 H new ATOM 0 HB3 ALA A 44 72.979 -2.109 -4.579 1.00 0.00 H new ATOM 728 N LYS A 45 71.671 -0.356 -2.977 1.00 0.00 N ATOM 729 CA LYS A 45 70.972 -0.045 -1.704 1.00 0.00 C ATOM 730 C LYS A 45 70.242 1.290 -1.843 1.00 0.00 C ATOM 731 O LYS A 45 69.212 1.510 -1.242 1.00 0.00 O ATOM 732 CB LYS A 45 72.060 0.052 -0.638 1.00 0.00 C ATOM 733 CG LYS A 45 71.437 0.585 0.656 1.00 0.00 C ATOM 734 CD LYS A 45 72.508 0.661 1.747 1.00 0.00 C ATOM 735 CE LYS A 45 72.647 -0.705 2.423 1.00 0.00 C ATOM 736 NZ LYS A 45 74.045 -1.136 2.139 1.00 0.00 N ATOM 0 H LYS A 45 72.639 -0.666 -2.887 1.00 0.00 H new ATOM 0 HA LYS A 45 70.235 -0.805 -1.443 1.00 0.00 H new ATOM 0 HB2 LYS A 45 72.508 -0.927 -0.466 1.00 0.00 H new ATOM 0 HB3 LYS A 45 72.859 0.714 -0.973 1.00 0.00 H new ATOM 0 HG2 LYS A 45 71.007 1.572 0.485 1.00 0.00 H new ATOM 0 HG3 LYS A 45 70.624 -0.066 0.975 1.00 0.00 H new ATOM 0 HD2 LYS A 45 73.462 0.963 1.315 1.00 0.00 H new ATOM 0 HD3 LYS A 45 72.238 1.417 2.484 1.00 0.00 H new ATOM 0 HE2 LYS A 45 72.466 -0.635 3.496 1.00 0.00 H new ATOM 0 HE3 LYS A 45 71.926 -1.418 2.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 74.216 -2.066 2.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 74.186 -1.201 1.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 74.710 -0.442 2.537 1.00 0.00 H new ATOM 750 N PHE A 46 70.767 2.183 -2.641 1.00 0.00 N ATOM 751 CA PHE A 46 70.096 3.501 -2.817 1.00 0.00 C ATOM 752 C PHE A 46 68.755 3.316 -3.520 1.00 0.00 C ATOM 753 O PHE A 46 67.749 3.846 -3.091 1.00 0.00 O ATOM 754 CB PHE A 46 71.044 4.341 -3.676 1.00 0.00 C ATOM 755 CG PHE A 46 72.431 4.347 -3.069 1.00 0.00 C ATOM 756 CD1 PHE A 46 72.642 3.856 -1.774 1.00 0.00 C ATOM 757 CD2 PHE A 46 73.507 4.852 -3.807 1.00 0.00 C ATOM 758 CE1 PHE A 46 73.927 3.868 -1.220 1.00 0.00 C ATOM 759 CE2 PHE A 46 74.793 4.865 -3.254 1.00 0.00 C ATOM 760 CZ PHE A 46 75.002 4.374 -1.960 1.00 0.00 C ATOM 0 H PHE A 46 71.627 2.056 -3.175 1.00 0.00 H new ATOM 0 HA PHE A 46 69.894 3.985 -1.861 1.00 0.00 H new ATOM 0 HB2 PHE A 46 71.083 3.938 -4.688 1.00 0.00 H new ATOM 0 HB3 PHE A 46 70.669 5.361 -3.754 1.00 0.00 H new ATOM 0 HD1 PHE A 46 71.812 3.468 -1.203 1.00 0.00 H new ATOM 0 HD2 PHE A 46 73.345 5.232 -4.805 1.00 0.00 H new ATOM 0 HE1 PHE A 46 74.089 3.487 -0.222 1.00 0.00 H new ATOM 0 HE2 PHE A 46 75.623 5.254 -3.825 1.00 0.00 H new ATOM 0 HZ PHE A 46 75.994 4.386 -1.532 1.00 0.00 H new ATOM 770 N LYS A 47 68.711 2.560 -4.585 1.00 0.00 N ATOM 771 CA LYS A 47 67.402 2.362 -5.259 1.00 0.00 C ATOM 772 C LYS A 47 66.690 1.184 -4.600 1.00 0.00 C ATOM 773 O LYS A 47 65.477 1.129 -4.542 1.00 0.00 O ATOM 774 CB LYS A 47 67.728 2.119 -6.744 1.00 0.00 C ATOM 775 CG LYS A 47 67.599 0.635 -7.107 1.00 0.00 C ATOM 776 CD LYS A 47 68.768 -0.140 -6.504 1.00 0.00 C ATOM 777 CE LYS A 47 69.361 -1.067 -7.569 1.00 0.00 C ATOM 778 NZ LYS A 47 70.012 -0.158 -8.554 1.00 0.00 N ATOM 0 H LYS A 47 69.507 2.082 -5.007 1.00 0.00 H new ATOM 0 HA LYS A 47 66.730 3.216 -5.174 1.00 0.00 H new ATOM 0 HB2 LYS A 47 67.055 2.708 -7.367 1.00 0.00 H new ATOM 0 HB3 LYS A 47 68.741 2.461 -6.957 1.00 0.00 H new ATOM 0 HG2 LYS A 47 66.655 0.239 -6.733 1.00 0.00 H new ATOM 0 HG3 LYS A 47 67.589 0.514 -8.190 1.00 0.00 H new ATOM 0 HD2 LYS A 47 69.529 0.551 -6.141 1.00 0.00 H new ATOM 0 HD3 LYS A 47 68.430 -0.721 -5.646 1.00 0.00 H new ATOM 0 HE2 LYS A 47 70.083 -1.758 -7.133 1.00 0.00 H new ATOM 0 HE3 LYS A 47 68.587 -1.671 -8.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 70.871 -0.609 -8.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 69.354 0.035 -9.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 70.265 0.736 -8.087 1.00 0.00 H new ATOM 792 N GLU A 48 67.441 0.262 -4.058 1.00 0.00 N ATOM 793 CA GLU A 48 66.805 -0.882 -3.353 1.00 0.00 C ATOM 794 C GLU A 48 65.779 -0.282 -2.418 1.00 0.00 C ATOM 795 O GLU A 48 64.701 -0.800 -2.204 1.00 0.00 O ATOM 796 CB GLU A 48 67.931 -1.526 -2.549 1.00 0.00 C ATOM 797 CG GLU A 48 68.731 -2.472 -3.440 1.00 0.00 C ATOM 798 CD GLU A 48 67.916 -3.739 -3.703 1.00 0.00 C ATOM 799 OE1 GLU A 48 67.361 -4.271 -2.756 1.00 0.00 O ATOM 800 OE2 GLU A 48 67.861 -4.157 -4.849 1.00 0.00 O ATOM 0 H GLU A 48 68.461 0.254 -4.074 1.00 0.00 H new ATOM 0 HA GLU A 48 66.328 -1.610 -4.009 1.00 0.00 H new ATOM 0 HB2 GLU A 48 68.586 -0.755 -2.142 1.00 0.00 H new ATOM 0 HB3 GLU A 48 67.518 -2.073 -1.702 1.00 0.00 H new ATOM 0 HG2 GLU A 48 68.974 -1.982 -4.383 1.00 0.00 H new ATOM 0 HG3 GLU A 48 69.676 -2.728 -2.960 1.00 0.00 H new ATOM 807 N ILE A 49 66.132 0.851 -1.895 1.00 0.00 N ATOM 808 CA ILE A 49 65.223 1.588 -0.988 1.00 0.00 C ATOM 809 C ILE A 49 64.164 2.285 -1.823 1.00 0.00 C ATOM 810 O ILE A 49 62.979 2.185 -1.573 1.00 0.00 O ATOM 811 CB ILE A 49 66.102 2.627 -0.321 1.00 0.00 C ATOM 812 CG1 ILE A 49 67.157 1.936 0.540 1.00 0.00 C ATOM 813 CG2 ILE A 49 65.235 3.533 0.540 1.00 0.00 C ATOM 814 CD1 ILE A 49 68.358 2.864 0.734 1.00 0.00 C ATOM 0 H ILE A 49 67.030 1.306 -2.061 1.00 0.00 H new ATOM 0 HA ILE A 49 64.726 0.941 -0.265 1.00 0.00 H new ATOM 0 HB ILE A 49 66.607 3.224 -1.080 1.00 0.00 H new ATOM 0 HG12 ILE A 49 66.732 1.669 1.508 1.00 0.00 H new ATOM 0 HG13 ILE A 49 67.476 1.008 0.065 1.00 0.00 H new ATOM 0 HG21 ILE A 49 65.861 4.283 1.023 1.00 0.00 H new ATOM 0 HG22 ILE A 49 64.493 4.028 -0.086 1.00 0.00 H new ATOM 0 HG23 ILE A 49 64.730 2.938 1.300 1.00 0.00 H new ATOM 0 HD11 ILE A 49 69.107 2.366 1.349 1.00 0.00 H new ATOM 0 HD12 ILE A 49 68.789 3.108 -0.237 1.00 0.00 H new ATOM 0 HD13 ILE A 49 68.034 3.780 1.228 1.00 0.00 H new ATOM 826 N LYS A 50 64.600 2.985 -2.831 1.00 0.00 N ATOM 827 CA LYS A 50 63.639 3.690 -3.719 1.00 0.00 C ATOM 828 C LYS A 50 62.707 2.659 -4.363 1.00 0.00 C ATOM 829 O LYS A 50 61.675 2.988 -4.915 1.00 0.00 O ATOM 830 CB LYS A 50 64.501 4.377 -4.777 1.00 0.00 C ATOM 831 CG LYS A 50 63.632 5.307 -5.625 1.00 0.00 C ATOM 832 CD LYS A 50 64.517 6.344 -6.317 1.00 0.00 C ATOM 833 CE LYS A 50 63.884 6.746 -7.653 1.00 0.00 C ATOM 834 NZ LYS A 50 64.883 7.639 -8.305 1.00 0.00 N ATOM 0 H LYS A 50 65.583 3.099 -3.078 1.00 0.00 H new ATOM 0 HA LYS A 50 63.017 4.410 -3.187 1.00 0.00 H new ATOM 0 HB2 LYS A 50 65.298 4.945 -4.298 1.00 0.00 H new ATOM 0 HB3 LYS A 50 64.979 3.631 -5.412 1.00 0.00 H new ATOM 0 HG2 LYS A 50 63.081 4.730 -6.368 1.00 0.00 H new ATOM 0 HG3 LYS A 50 62.894 5.805 -4.997 1.00 0.00 H new ATOM 0 HD2 LYS A 50 64.635 7.221 -5.680 1.00 0.00 H new ATOM 0 HD3 LYS A 50 65.513 5.935 -6.483 1.00 0.00 H new ATOM 0 HE2 LYS A 50 63.676 5.871 -8.269 1.00 0.00 H new ATOM 0 HE3 LYS A 50 62.936 7.261 -7.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 64.518 7.954 -9.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 65.056 8.467 -7.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 65.773 7.120 -8.445 1.00 0.00 H new ATOM 848 N GLU A 51 63.065 1.406 -4.276 1.00 0.00 N ATOM 849 CA GLU A 51 62.212 0.333 -4.850 1.00 0.00 C ATOM 850 C GLU A 51 61.120 -0.027 -3.845 1.00 0.00 C ATOM 851 O GLU A 51 59.973 -0.218 -4.193 1.00 0.00 O ATOM 852 CB GLU A 51 63.163 -0.838 -5.042 1.00 0.00 C ATOM 853 CG GLU A 51 62.538 -1.865 -5.990 1.00 0.00 C ATOM 854 CD GLU A 51 62.642 -1.361 -7.432 1.00 0.00 C ATOM 855 OE1 GLU A 51 62.413 -0.182 -7.644 1.00 0.00 O ATOM 856 OE2 GLU A 51 62.948 -2.164 -8.298 1.00 0.00 O ATOM 0 H GLU A 51 63.921 1.080 -3.827 1.00 0.00 H new ATOM 0 HA GLU A 51 61.721 0.620 -5.780 1.00 0.00 H new ATOM 0 HB2 GLU A 51 64.111 -0.485 -5.448 1.00 0.00 H new ATOM 0 HB3 GLU A 51 63.381 -1.303 -4.080 1.00 0.00 H new ATOM 0 HG2 GLU A 51 63.047 -2.824 -5.891 1.00 0.00 H new ATOM 0 HG3 GLU A 51 61.493 -2.030 -5.726 1.00 0.00 H new ATOM 863 N ALA A 52 61.479 -0.106 -2.591 1.00 0.00 N ATOM 864 CA ALA A 52 60.478 -0.432 -1.537 1.00 0.00 C ATOM 865 C ALA A 52 59.160 0.286 -1.837 1.00 0.00 C ATOM 866 O ALA A 52 58.088 -0.239 -1.616 1.00 0.00 O ATOM 867 CB ALA A 52 61.101 0.105 -0.249 1.00 0.00 C ATOM 0 H ALA A 52 62.429 0.043 -2.251 1.00 0.00 H new ATOM 0 HA ALA A 52 60.254 -1.497 -1.475 1.00 0.00 H new ATOM 0 HB1 ALA A 52 60.431 -0.091 0.588 1.00 0.00 H new ATOM 0 HB2 ALA A 52 62.056 -0.390 -0.073 1.00 0.00 H new ATOM 0 HB3 ALA A 52 61.261 1.179 -0.343 1.00 0.00 H new ATOM 873 N TYR A 53 59.234 1.487 -2.343 1.00 0.00 N ATOM 874 CA TYR A 53 57.986 2.237 -2.656 1.00 0.00 C ATOM 875 C TYR A 53 57.193 1.499 -3.719 1.00 0.00 C ATOM 876 O TYR A 53 55.982 1.463 -3.686 1.00 0.00 O ATOM 877 CB TYR A 53 58.451 3.598 -3.155 1.00 0.00 C ATOM 878 CG TYR A 53 59.307 4.210 -2.088 1.00 0.00 C ATOM 879 CD1 TYR A 53 58.715 4.843 -0.998 1.00 0.00 C ATOM 880 CD2 TYR A 53 60.692 4.110 -2.174 1.00 0.00 C ATOM 881 CE1 TYR A 53 59.513 5.383 0.010 1.00 0.00 C ATOM 882 CE2 TYR A 53 61.496 4.650 -1.174 1.00 0.00 C ATOM 883 CZ TYR A 53 60.910 5.288 -0.075 1.00 0.00 C ATOM 884 OH TYR A 53 61.704 5.817 0.922 1.00 0.00 O ATOM 0 H TYR A 53 60.102 1.979 -2.552 1.00 0.00 H new ATOM 0 HA TYR A 53 57.330 2.338 -1.792 1.00 0.00 H new ATOM 0 HB2 TYR A 53 59.014 3.493 -4.082 1.00 0.00 H new ATOM 0 HB3 TYR A 53 57.596 4.238 -3.372 1.00 0.00 H new ATOM 0 HD1 TYR A 53 57.639 4.916 -0.933 1.00 0.00 H new ATOM 0 HD2 TYR A 53 61.145 3.612 -3.019 1.00 0.00 H new ATOM 0 HE1 TYR A 53 59.056 5.874 0.856 1.00 0.00 H new ATOM 0 HE2 TYR A 53 62.571 4.577 -1.246 1.00 0.00 H new ATOM 0 HH TYR A 53 61.973 6.727 0.678 1.00 0.00 H new ATOM 894 N GLU A 54 57.859 0.866 -4.642 1.00 0.00 N ATOM 895 CA GLU A 54 57.104 0.097 -5.663 1.00 0.00 C ATOM 896 C GLU A 54 56.102 -0.773 -4.930 1.00 0.00 C ATOM 897 O GLU A 54 55.105 -1.197 -5.482 1.00 0.00 O ATOM 898 CB GLU A 54 58.123 -0.779 -6.391 1.00 0.00 C ATOM 899 CG GLU A 54 59.341 0.055 -6.749 1.00 0.00 C ATOM 900 CD GLU A 54 59.567 0.016 -8.261 1.00 0.00 C ATOM 901 OE1 GLU A 54 59.388 -1.042 -8.841 1.00 0.00 O ATOM 902 OE2 GLU A 54 59.916 1.047 -8.815 1.00 0.00 O ATOM 0 H GLU A 54 58.875 0.848 -4.733 1.00 0.00 H new ATOM 0 HA GLU A 54 56.580 0.738 -6.371 1.00 0.00 H new ATOM 0 HB2 GLU A 54 58.416 -1.617 -5.759 1.00 0.00 H new ATOM 0 HB3 GLU A 54 57.679 -1.200 -7.293 1.00 0.00 H new ATOM 0 HG2 GLU A 54 59.198 1.084 -6.419 1.00 0.00 H new ATOM 0 HG3 GLU A 54 60.220 -0.327 -6.230 1.00 0.00 H new ATOM 909 N VAL A 55 56.358 -1.043 -3.673 1.00 0.00 N ATOM 910 CA VAL A 55 55.408 -1.882 -2.924 1.00 0.00 C ATOM 911 C VAL A 55 54.754 -1.110 -1.759 1.00 0.00 C ATOM 912 O VAL A 55 53.617 -0.693 -1.852 1.00 0.00 O ATOM 913 CB VAL A 55 56.194 -3.128 -2.430 1.00 0.00 C ATOM 914 CG1 VAL A 55 57.645 -2.796 -2.136 1.00 0.00 C ATOM 915 CG2 VAL A 55 55.581 -3.709 -1.147 1.00 0.00 C ATOM 0 H VAL A 55 57.173 -0.719 -3.151 1.00 0.00 H new ATOM 0 HA VAL A 55 54.581 -2.187 -3.565 1.00 0.00 H new ATOM 0 HB VAL A 55 56.136 -3.858 -3.238 1.00 0.00 H new ATOM 0 HG11 VAL A 55 58.161 -3.693 -1.793 1.00 0.00 H new ATOM 0 HG12 VAL A 55 58.124 -2.425 -3.042 1.00 0.00 H new ATOM 0 HG13 VAL A 55 57.693 -2.031 -1.361 1.00 0.00 H new ATOM 0 HG21 VAL A 55 56.156 -4.579 -0.831 1.00 0.00 H new ATOM 0 HG22 VAL A 55 55.601 -2.955 -0.360 1.00 0.00 H new ATOM 0 HG23 VAL A 55 54.550 -4.006 -1.339 1.00 0.00 H new ATOM 925 N LEU A 56 55.437 -0.969 -0.653 1.00 0.00 N ATOM 926 CA LEU A 56 54.826 -0.282 0.531 1.00 0.00 C ATOM 927 C LEU A 56 53.931 0.890 0.119 1.00 0.00 C ATOM 928 O LEU A 56 52.960 1.190 0.784 1.00 0.00 O ATOM 929 CB LEU A 56 56.002 0.187 1.382 1.00 0.00 C ATOM 930 CG LEU A 56 56.820 1.211 0.613 1.00 0.00 C ATOM 931 CD1 LEU A 56 56.559 2.597 1.197 1.00 0.00 C ATOM 932 CD2 LEU A 56 58.302 0.865 0.746 1.00 0.00 C ATOM 0 H LEU A 56 56.392 -1.299 -0.515 1.00 0.00 H new ATOM 0 HA LEU A 56 54.173 -0.958 1.082 1.00 0.00 H new ATOM 0 HB2 LEU A 56 55.638 0.624 2.312 1.00 0.00 H new ATOM 0 HB3 LEU A 56 56.628 -0.663 1.653 1.00 0.00 H new ATOM 0 HG LEU A 56 56.539 1.203 -0.440 1.00 0.00 H new ATOM 0 HD11 LEU A 56 57.143 3.338 0.651 1.00 0.00 H new ATOM 0 HD12 LEU A 56 55.499 2.834 1.111 1.00 0.00 H new ATOM 0 HD13 LEU A 56 56.849 2.610 2.248 1.00 0.00 H new ATOM 0 HD21 LEU A 56 58.897 1.595 0.197 1.00 0.00 H new ATOM 0 HD22 LEU A 56 58.587 0.882 1.798 1.00 0.00 H new ATOM 0 HD23 LEU A 56 58.481 -0.130 0.338 1.00 0.00 H new ATOM 944 N THR A 57 54.214 1.545 -0.972 1.00 0.00 N ATOM 945 CA THR A 57 53.325 2.669 -1.389 1.00 0.00 C ATOM 946 C THR A 57 52.216 2.120 -2.297 1.00 0.00 C ATOM 947 O THR A 57 51.793 2.758 -3.239 1.00 0.00 O ATOM 948 CB THR A 57 54.217 3.670 -2.137 1.00 0.00 C ATOM 949 OG1 THR A 57 54.497 3.181 -3.440 1.00 0.00 O ATOM 950 CG2 THR A 57 55.529 3.885 -1.369 1.00 0.00 C ATOM 0 H THR A 57 55.007 1.357 -1.585 1.00 0.00 H new ATOM 0 HA THR A 57 52.843 3.156 -0.541 1.00 0.00 H new ATOM 0 HB THR A 57 53.693 4.623 -2.214 1.00 0.00 H new ATOM 0 HG1 THR A 57 55.060 2.381 -3.375 1.00 0.00 H new ATOM 0 HG21 THR A 57 56.154 4.597 -1.908 1.00 0.00 H new ATOM 0 HG22 THR A 57 55.309 4.275 -0.375 1.00 0.00 H new ATOM 0 HG23 THR A 57 56.057 2.936 -1.277 1.00 0.00 H new ATOM 958 N ASP A 58 51.747 0.931 -2.005 1.00 0.00 N ATOM 959 CA ASP A 58 50.666 0.309 -2.824 1.00 0.00 C ATOM 960 C ASP A 58 49.836 -0.609 -1.957 1.00 0.00 C ATOM 961 O ASP A 58 50.330 -1.550 -1.370 1.00 0.00 O ATOM 962 CB ASP A 58 51.385 -0.484 -3.911 1.00 0.00 C ATOM 963 CG ASP A 58 50.996 0.061 -5.287 1.00 0.00 C ATOM 964 OD1 ASP A 58 51.243 1.230 -5.532 1.00 0.00 O ATOM 965 OD2 ASP A 58 50.457 -0.702 -6.073 1.00 0.00 O ATOM 0 H ASP A 58 52.073 0.361 -1.225 1.00 0.00 H new ATOM 0 HA ASP A 58 49.991 1.050 -3.252 1.00 0.00 H new ATOM 0 HB2 ASP A 58 52.464 -0.414 -3.773 1.00 0.00 H new ATOM 0 HB3 ASP A 58 51.122 -1.539 -3.839 1.00 0.00 H new ATOM 970 N SER A 59 48.580 -0.321 -1.859 1.00 0.00 N ATOM 971 CA SER A 59 47.699 -1.144 -1.009 1.00 0.00 C ATOM 972 C SER A 59 47.988 -2.637 -1.198 1.00 0.00 C ATOM 973 O SER A 59 48.099 -3.381 -0.245 1.00 0.00 O ATOM 974 CB SER A 59 46.276 -0.801 -1.446 1.00 0.00 C ATOM 975 OG SER A 59 45.353 -1.409 -0.554 1.00 0.00 O ATOM 0 H SER A 59 48.122 0.456 -2.335 1.00 0.00 H new ATOM 0 HA SER A 59 47.856 -0.938 0.050 1.00 0.00 H new ATOM 0 HB2 SER A 59 46.136 0.280 -1.452 1.00 0.00 H new ATOM 0 HB3 SER A 59 46.101 -1.151 -2.463 1.00 0.00 H new ATOM 0 HG SER A 59 44.439 -1.190 -0.830 1.00 0.00 H new ATOM 981 N GLN A 60 48.112 -3.081 -2.416 1.00 0.00 N ATOM 982 CA GLN A 60 48.398 -4.527 -2.653 1.00 0.00 C ATOM 983 C GLN A 60 49.764 -4.885 -2.055 1.00 0.00 C ATOM 984 O GLN A 60 49.869 -5.668 -1.130 1.00 0.00 O ATOM 985 CB GLN A 60 48.400 -4.672 -4.182 1.00 0.00 C ATOM 986 CG GLN A 60 49.310 -5.828 -4.610 1.00 0.00 C ATOM 987 CD GLN A 60 48.879 -7.113 -3.903 1.00 0.00 C ATOM 988 OE1 GLN A 60 47.728 -7.269 -3.545 1.00 0.00 O ATOM 989 NE2 GLN A 60 49.763 -8.046 -3.684 1.00 0.00 N ATOM 0 H GLN A 60 48.029 -2.510 -3.257 1.00 0.00 H new ATOM 0 HA GLN A 60 47.670 -5.193 -2.189 1.00 0.00 H new ATOM 0 HB2 GLN A 60 47.385 -4.849 -4.538 1.00 0.00 H new ATOM 0 HB3 GLN A 60 48.741 -3.744 -4.641 1.00 0.00 H new ATOM 0 HG2 GLN A 60 49.260 -5.962 -5.691 1.00 0.00 H new ATOM 0 HG3 GLN A 60 50.347 -5.597 -4.365 1.00 0.00 H new ATOM 0 HE21 GLN A 60 50.729 -7.914 -3.985 1.00 0.00 H new ATOM 0 HE22 GLN A 60 49.489 -8.908 -3.212 1.00 0.00 H new ATOM 998 N LYS A 61 50.804 -4.305 -2.576 1.00 0.00 N ATOM 999 CA LYS A 61 52.174 -4.578 -2.059 1.00 0.00 C ATOM 1000 C LYS A 61 52.277 -4.249 -0.573 1.00 0.00 C ATOM 1001 O LYS A 61 52.737 -5.054 0.210 1.00 0.00 O ATOM 1002 CB LYS A 61 53.054 -3.655 -2.872 1.00 0.00 C ATOM 1003 CG LYS A 61 53.997 -4.489 -3.743 1.00 0.00 C ATOM 1004 CD LYS A 61 53.189 -5.505 -4.554 1.00 0.00 C ATOM 1005 CE LYS A 61 53.889 -5.764 -5.891 1.00 0.00 C ATOM 1006 NZ LYS A 61 55.004 -6.698 -5.569 1.00 0.00 N ATOM 0 H LYS A 61 50.765 -3.642 -3.351 1.00 0.00 H new ATOM 0 HA LYS A 61 52.455 -5.627 -2.152 1.00 0.00 H new ATOM 0 HB2 LYS A 61 52.440 -3.007 -3.498 1.00 0.00 H new ATOM 0 HB3 LYS A 61 53.629 -3.007 -2.211 1.00 0.00 H new ATOM 0 HG2 LYS A 61 54.559 -3.838 -4.413 1.00 0.00 H new ATOM 0 HG3 LYS A 61 54.724 -5.005 -3.117 1.00 0.00 H new ATOM 0 HD2 LYS A 61 53.091 -6.436 -3.996 1.00 0.00 H new ATOM 0 HD3 LYS A 61 52.180 -5.129 -4.726 1.00 0.00 H new ATOM 0 HE2 LYS A 61 53.204 -6.203 -6.616 1.00 0.00 H new ATOM 0 HE3 LYS A 61 54.264 -4.838 -6.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 55.898 -6.310 -5.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 55.071 -6.816 -4.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 54.822 -7.621 -6.012 1.00 0.00 H new ATOM 1020 N ARG A 62 51.861 -3.086 -0.161 1.00 0.00 N ATOM 1021 CA ARG A 62 51.963 -2.769 1.286 1.00 0.00 C ATOM 1022 C ARG A 62 51.266 -3.863 2.086 1.00 0.00 C ATOM 1023 O ARG A 62 51.646 -4.183 3.192 1.00 0.00 O ATOM 1024 CB ARG A 62 51.271 -1.414 1.467 1.00 0.00 C ATOM 1025 CG ARG A 62 49.753 -1.595 1.447 1.00 0.00 C ATOM 1026 CD ARG A 62 49.082 -0.308 1.929 1.00 0.00 C ATOM 1027 NE ARG A 62 49.643 0.764 1.061 1.00 0.00 N ATOM 1028 CZ ARG A 62 50.030 1.894 1.586 1.00 0.00 C ATOM 1029 NH1 ARG A 62 51.027 1.914 2.429 1.00 0.00 N ATOM 1030 NH2 ARG A 62 49.420 3.004 1.271 1.00 0.00 N ATOM 0 H ARG A 62 51.463 -2.355 -0.751 1.00 0.00 H new ATOM 0 HA ARG A 62 52.994 -2.719 1.636 1.00 0.00 H new ATOM 0 HB2 ARG A 62 51.579 -0.962 2.410 1.00 0.00 H new ATOM 0 HB3 ARG A 62 51.575 -0.732 0.673 1.00 0.00 H new ATOM 0 HG2 ARG A 62 49.418 -1.837 0.439 1.00 0.00 H new ATOM 0 HG3 ARG A 62 49.467 -2.429 2.087 1.00 0.00 H new ATOM 0 HD2 ARG A 62 47.998 -0.368 1.833 1.00 0.00 H new ATOM 0 HD3 ARG A 62 49.299 -0.119 2.980 1.00 0.00 H new ATOM 0 HE ARG A 62 49.725 0.615 0.055 1.00 0.00 H new ATOM 0 HH11 ARG A 62 51.503 1.046 2.677 1.00 0.00 H new ATOM 0 HH12 ARG A 62 51.330 2.797 2.840 1.00 0.00 H new ATOM 0 HH21 ARG A 62 48.640 2.989 0.614 1.00 0.00 H new ATOM 0 HH22 ARG A 62 49.723 3.887 1.682 1.00 0.00 H new ATOM 1044 N ALA A 63 50.266 -4.452 1.510 1.00 0.00 N ATOM 1045 CA ALA A 63 49.544 -5.556 2.194 1.00 0.00 C ATOM 1046 C ALA A 63 50.200 -6.877 1.808 1.00 0.00 C ATOM 1047 O ALA A 63 50.066 -7.879 2.480 1.00 0.00 O ATOM 1048 CB ALA A 63 48.109 -5.487 1.673 1.00 0.00 C ATOM 0 H ALA A 63 49.911 -4.215 0.583 1.00 0.00 H new ATOM 0 HA ALA A 63 49.568 -5.475 3.281 1.00 0.00 H new ATOM 0 HB1 ALA A 63 47.515 -6.275 2.136 1.00 0.00 H new ATOM 0 HB2 ALA A 63 47.679 -4.516 1.920 1.00 0.00 H new ATOM 0 HB3 ALA A 63 48.108 -5.620 0.591 1.00 0.00 H new ATOM 1054 N ALA A 64 50.906 -6.873 0.710 1.00 0.00 N ATOM 1055 CA ALA A 64 51.583 -8.114 0.245 1.00 0.00 C ATOM 1056 C ALA A 64 52.980 -8.211 0.852 1.00 0.00 C ATOM 1057 O ALA A 64 53.344 -9.209 1.440 1.00 0.00 O ATOM 1058 CB ALA A 64 51.661 -7.977 -1.275 1.00 0.00 C ATOM 0 H ALA A 64 51.043 -6.058 0.113 1.00 0.00 H new ATOM 0 HA ALA A 64 51.047 -9.015 0.543 1.00 0.00 H new ATOM 0 HB1 ALA A 64 52.149 -8.856 -1.695 1.00 0.00 H new ATOM 0 HB2 ALA A 64 50.655 -7.891 -1.685 1.00 0.00 H new ATOM 0 HB3 ALA A 64 52.235 -7.086 -1.531 1.00 0.00 H new ATOM 1064 N TYR A 65 53.774 -7.184 0.709 1.00 0.00 N ATOM 1065 CA TYR A 65 55.146 -7.230 1.271 1.00 0.00 C ATOM 1066 C TYR A 65 55.106 -7.237 2.801 1.00 0.00 C ATOM 1067 O TYR A 65 56.066 -7.601 3.451 1.00 0.00 O ATOM 1068 CB TYR A 65 55.805 -5.966 0.740 1.00 0.00 C ATOM 1069 CG TYR A 65 56.568 -6.315 -0.516 1.00 0.00 C ATOM 1070 CD1 TYR A 65 56.071 -7.297 -1.382 1.00 0.00 C ATOM 1071 CD2 TYR A 65 57.773 -5.669 -0.809 1.00 0.00 C ATOM 1072 CE1 TYR A 65 56.780 -7.632 -2.541 1.00 0.00 C ATOM 1073 CE2 TYR A 65 58.483 -6.007 -1.970 1.00 0.00 C ATOM 1074 CZ TYR A 65 57.986 -6.987 -2.834 1.00 0.00 C ATOM 1075 OH TYR A 65 58.687 -7.322 -3.976 1.00 0.00 O ATOM 0 H TYR A 65 53.529 -6.319 0.228 1.00 0.00 H new ATOM 0 HA TYR A 65 55.690 -8.130 0.986 1.00 0.00 H new ATOM 0 HB2 TYR A 65 55.052 -5.207 0.527 1.00 0.00 H new ATOM 0 HB3 TYR A 65 56.478 -5.547 1.488 1.00 0.00 H new ATOM 0 HD1 TYR A 65 55.140 -7.796 -1.155 1.00 0.00 H new ATOM 0 HD2 TYR A 65 58.156 -4.911 -0.142 1.00 0.00 H new ATOM 0 HE1 TYR A 65 56.396 -8.389 -3.209 1.00 0.00 H new ATOM 0 HE2 TYR A 65 59.415 -5.510 -2.197 1.00 0.00 H new ATOM 0 HH TYR A 65 59.502 -6.780 -4.031 1.00 0.00 H new ATOM 1085 N ASP A 66 54.007 -6.848 3.389 1.00 0.00 N ATOM 1086 CA ASP A 66 53.933 -6.856 4.878 1.00 0.00 C ATOM 1087 C ASP A 66 54.004 -8.296 5.393 1.00 0.00 C ATOM 1088 O ASP A 66 54.254 -8.538 6.558 1.00 0.00 O ATOM 1089 CB ASP A 66 52.585 -6.220 5.225 1.00 0.00 C ATOM 1090 CG ASP A 66 51.448 -7.132 4.761 1.00 0.00 C ATOM 1091 OD1 ASP A 66 51.731 -8.095 4.071 1.00 0.00 O ATOM 1092 OD2 ASP A 66 50.312 -6.850 5.105 1.00 0.00 O ATOM 0 H ASP A 66 53.166 -6.528 2.909 1.00 0.00 H new ATOM 0 HA ASP A 66 54.758 -6.310 5.336 1.00 0.00 H new ATOM 0 HB2 ASP A 66 52.516 -6.056 6.300 1.00 0.00 H new ATOM 0 HB3 ASP A 66 52.499 -5.244 4.747 1.00 0.00 H new ATOM 1097 N GLN A 67 53.790 -9.254 4.531 1.00 0.00 N ATOM 1098 CA GLN A 67 53.847 -10.680 4.965 1.00 0.00 C ATOM 1099 C GLN A 67 54.681 -11.496 3.972 1.00 0.00 C ATOM 1100 O GLN A 67 54.660 -12.710 3.979 1.00 0.00 O ATOM 1101 CB GLN A 67 52.392 -11.155 4.968 1.00 0.00 C ATOM 1102 CG GLN A 67 51.697 -10.674 6.244 1.00 0.00 C ATOM 1103 CD GLN A 67 51.541 -11.845 7.217 1.00 0.00 C ATOM 1104 OE1 GLN A 67 50.450 -12.137 7.664 1.00 0.00 O ATOM 1105 NE2 GLN A 67 52.593 -12.533 7.567 1.00 0.00 N ATOM 0 H GLN A 67 53.578 -9.110 3.544 1.00 0.00 H new ATOM 0 HA GLN A 67 54.311 -10.798 5.944 1.00 0.00 H new ATOM 0 HB2 GLN A 67 51.871 -10.770 4.091 1.00 0.00 H new ATOM 0 HB3 GLN A 67 52.354 -12.243 4.909 1.00 0.00 H new ATOM 0 HG2 GLN A 67 52.278 -9.877 6.708 1.00 0.00 H new ATOM 0 HG3 GLN A 67 50.720 -10.256 6.002 1.00 0.00 H new ATOM 0 HE21 GLN A 67 53.510 -12.289 7.192 1.00 0.00 H new ATOM 0 HE22 GLN A 67 52.499 -13.315 8.215 1.00 0.00 H new ATOM 1114 N TYR A 68 55.415 -10.834 3.118 1.00 0.00 N ATOM 1115 CA TYR A 68 56.253 -11.564 2.121 1.00 0.00 C ATOM 1116 C TYR A 68 55.384 -12.511 1.290 1.00 0.00 C ATOM 1117 O TYR A 68 55.851 -13.511 0.781 1.00 0.00 O ATOM 1118 CB TYR A 68 57.261 -12.358 2.952 1.00 0.00 C ATOM 1119 CG TYR A 68 58.247 -11.410 3.590 1.00 0.00 C ATOM 1120 CD1 TYR A 68 59.251 -10.818 2.813 1.00 0.00 C ATOM 1121 CD2 TYR A 68 58.163 -11.126 4.958 1.00 0.00 C ATOM 1122 CE1 TYR A 68 60.170 -9.942 3.405 1.00 0.00 C ATOM 1123 CE2 TYR A 68 59.081 -10.250 5.550 1.00 0.00 C ATOM 1124 CZ TYR A 68 60.085 -9.658 4.773 1.00 0.00 C ATOM 1125 OH TYR A 68 60.989 -8.795 5.357 1.00 0.00 O ATOM 0 H TYR A 68 55.471 -9.817 3.067 1.00 0.00 H new ATOM 0 HA TYR A 68 56.744 -10.886 1.423 1.00 0.00 H new ATOM 0 HB2 TYR A 68 56.743 -12.932 3.720 1.00 0.00 H new ATOM 0 HB3 TYR A 68 57.786 -13.074 2.319 1.00 0.00 H new ATOM 0 HD1 TYR A 68 59.317 -11.037 1.757 1.00 0.00 H new ATOM 0 HD2 TYR A 68 57.389 -11.583 5.557 1.00 0.00 H new ATOM 0 HE1 TYR A 68 60.944 -9.486 2.806 1.00 0.00 H new ATOM 0 HE2 TYR A 68 59.015 -10.031 6.605 1.00 0.00 H new ATOM 0 HH TYR A 68 60.507 -8.121 5.880 1.00 0.00 H new ATOM 1135 N GLY A 69 54.122 -12.208 1.153 1.00 0.00 N ATOM 1136 CA GLY A 69 53.225 -13.092 0.361 1.00 0.00 C ATOM 1137 C GLY A 69 52.427 -13.975 1.318 1.00 0.00 C ATOM 1138 O GLY A 69 52.754 -14.096 2.482 1.00 0.00 O ATOM 0 H GLY A 69 53.674 -11.385 1.556 1.00 0.00 H new ATOM 0 HA2 GLY A 69 52.550 -12.493 -0.250 1.00 0.00 H new ATOM 0 HA3 GLY A 69 53.810 -13.709 -0.321 1.00 0.00 H new ATOM 1142 N HIS A 70 51.381 -14.592 0.847 1.00 0.00 N ATOM 1143 CA HIS A 70 50.573 -15.459 1.747 1.00 0.00 C ATOM 1144 C HIS A 70 51.353 -16.733 2.091 1.00 0.00 C ATOM 1145 O HIS A 70 50.941 -17.522 2.919 1.00 0.00 O ATOM 1146 CB HIS A 70 49.302 -15.784 0.954 1.00 0.00 C ATOM 1147 CG HIS A 70 49.582 -16.879 -0.042 1.00 0.00 C ATOM 1148 ND1 HIS A 70 49.934 -18.196 0.120 1.00 0.00 N flip ATOM 1149 CD2 HIS A 70 49.507 -16.673 -1.411 1.00 0.00 C flip ATOM 1150 CE1 HIS A 70 50.076 -18.800 -1.125 1.00 0.00 C flip ATOM 1151 NE2 HIS A 70 49.808 -17.839 -2.013 1.00 0.00 N flip ATOM 0 H HIS A 70 51.052 -14.534 -0.117 1.00 0.00 H new ATOM 0 HA HIS A 70 50.338 -14.973 2.694 1.00 0.00 H new ATOM 0 HB2 HIS A 70 48.508 -16.094 1.634 1.00 0.00 H new ATOM 0 HB3 HIS A 70 48.948 -14.892 0.437 1.00 0.00 H new ATOM 0 HD2 HIS A 70 49.253 -15.746 -1.904 1.00 0.00 H new ATOM 0 HE1 HIS A 70 50.345 -19.826 -1.330 1.00 0.00 H new ATOM 0 HE2 HIS A 70 49.829 -17.972 -3.024 1.00 0.00 H new ATOM 1159 N ALA A 71 52.477 -16.938 1.461 1.00 0.00 N ATOM 1160 CA ALA A 71 53.285 -18.158 1.750 1.00 0.00 C ATOM 1161 C ALA A 71 53.674 -18.192 3.230 1.00 0.00 C ATOM 1162 O ALA A 71 53.638 -19.225 3.868 1.00 0.00 O ATOM 1163 CB ALA A 71 54.529 -18.026 0.871 1.00 0.00 C ATOM 0 H ALA A 71 52.872 -16.313 0.758 1.00 0.00 H new ATOM 0 HA ALA A 71 52.737 -19.077 1.543 1.00 0.00 H new ATOM 0 HB1 ALA A 71 55.177 -18.888 1.026 1.00 0.00 H new ATOM 0 HB2 ALA A 71 54.231 -17.980 -0.176 1.00 0.00 H new ATOM 0 HB3 ALA A 71 55.067 -17.116 1.136 1.00 0.00 H new ATOM 1169 N ALA A 72 54.042 -17.068 3.783 1.00 0.00 N ATOM 1170 CA ALA A 72 54.429 -17.036 5.222 1.00 0.00 C ATOM 1171 C ALA A 72 53.268 -17.527 6.089 1.00 0.00 C ATOM 1172 O ALA A 72 53.437 -17.845 7.249 1.00 0.00 O ATOM 1173 CB ALA A 72 54.738 -15.569 5.521 1.00 0.00 C ATOM 0 H ALA A 72 54.091 -16.171 3.300 1.00 0.00 H new ATOM 0 HA ALA A 72 55.282 -17.681 5.434 1.00 0.00 H new ATOM 0 HB1 ALA A 72 55.032 -15.465 6.566 1.00 0.00 H new ATOM 0 HB2 ALA A 72 55.552 -15.231 4.880 1.00 0.00 H new ATOM 0 HB3 ALA A 72 53.851 -14.964 5.331 1.00 0.00 H new ATOM 1179 N PHE A 73 52.088 -17.591 5.534 1.00 0.00 N ATOM 1180 CA PHE A 73 50.917 -18.060 6.330 1.00 0.00 C ATOM 1181 C PHE A 73 50.297 -19.304 5.684 1.00 0.00 C ATOM 1182 O PHE A 73 49.178 -19.675 5.977 1.00 0.00 O ATOM 1183 CB PHE A 73 49.928 -16.895 6.306 1.00 0.00 C ATOM 1184 CG PHE A 73 49.863 -16.268 7.678 1.00 0.00 C ATOM 1185 CD1 PHE A 73 51.032 -15.803 8.290 1.00 0.00 C ATOM 1186 CD2 PHE A 73 48.634 -16.152 8.338 1.00 0.00 C ATOM 1187 CE1 PHE A 73 50.973 -15.221 9.562 1.00 0.00 C ATOM 1188 CE2 PHE A 73 48.574 -15.571 9.611 1.00 0.00 C ATOM 1189 CZ PHE A 73 49.744 -15.106 10.222 1.00 0.00 C ATOM 0 H PHE A 73 51.884 -17.340 4.567 1.00 0.00 H new ATOM 0 HA PHE A 73 51.196 -18.338 7.346 1.00 0.00 H new ATOM 0 HB2 PHE A 73 50.239 -16.154 5.569 1.00 0.00 H new ATOM 0 HB3 PHE A 73 48.941 -17.247 6.007 1.00 0.00 H new ATOM 0 HD1 PHE A 73 51.980 -15.893 7.781 1.00 0.00 H new ATOM 0 HD2 PHE A 73 47.732 -16.511 7.865 1.00 0.00 H new ATOM 0 HE1 PHE A 73 51.875 -14.861 10.034 1.00 0.00 H new ATOM 0 HE2 PHE A 73 47.626 -15.482 10.120 1.00 0.00 H new ATOM 0 HZ PHE A 73 49.699 -14.658 11.204 1.00 0.00 H new ATOM 1199 N GLU A 74 51.017 -19.952 4.809 1.00 0.00 N ATOM 1200 CA GLU A 74 50.471 -21.173 4.149 1.00 0.00 C ATOM 1201 C GLU A 74 49.084 -20.885 3.558 1.00 0.00 C ATOM 1202 O GLU A 74 48.963 -20.285 2.508 1.00 0.00 O ATOM 1203 CB GLU A 74 50.389 -22.218 5.262 1.00 0.00 C ATOM 1204 CG GLU A 74 51.794 -22.517 5.785 1.00 0.00 C ATOM 1205 CD GLU A 74 51.987 -24.031 5.889 1.00 0.00 C ATOM 1206 OE1 GLU A 74 51.406 -24.739 5.084 1.00 0.00 O ATOM 1207 OE2 GLU A 74 52.712 -24.455 6.773 1.00 0.00 O ATOM 0 H GLU A 74 51.960 -19.689 4.522 1.00 0.00 H new ATOM 0 HA GLU A 74 51.094 -21.513 3.322 1.00 0.00 H new ATOM 0 HB2 GLU A 74 49.758 -21.853 6.072 1.00 0.00 H new ATOM 0 HB3 GLU A 74 49.928 -23.131 4.885 1.00 0.00 H new ATOM 0 HG2 GLU A 74 52.541 -22.089 5.117 1.00 0.00 H new ATOM 0 HG3 GLU A 74 51.937 -22.053 6.761 1.00 0.00 H new ATOM 1214 N GLN A 75 48.035 -21.305 4.216 1.00 0.00 N ATOM 1215 CA GLN A 75 46.669 -21.047 3.678 1.00 0.00 C ATOM 1216 C GLN A 75 46.031 -19.859 4.405 1.00 0.00 C ATOM 1217 O GLN A 75 45.318 -19.068 3.818 1.00 0.00 O ATOM 1218 CB GLN A 75 45.887 -22.330 3.953 1.00 0.00 C ATOM 1219 CG GLN A 75 46.092 -23.314 2.799 1.00 0.00 C ATOM 1220 CD GLN A 75 46.634 -24.637 3.343 1.00 0.00 C ATOM 1221 OE1 GLN A 75 45.903 -25.412 3.928 1.00 0.00 O ATOM 1222 NE2 GLN A 75 47.894 -24.931 3.172 1.00 0.00 N ATOM 0 H GLN A 75 48.066 -21.814 5.100 1.00 0.00 H new ATOM 0 HA GLN A 75 46.682 -20.799 2.617 1.00 0.00 H new ATOM 0 HB2 GLN A 75 46.221 -22.777 4.889 1.00 0.00 H new ATOM 0 HB3 GLN A 75 44.827 -22.104 4.068 1.00 0.00 H new ATOM 0 HG2 GLN A 75 45.149 -23.482 2.279 1.00 0.00 H new ATOM 0 HG3 GLN A 75 46.787 -22.896 2.071 1.00 0.00 H new ATOM 0 HE21 GLN A 75 48.507 -24.281 2.681 1.00 0.00 H new ATOM 0 HE22 GLN A 75 48.265 -25.811 3.529 1.00 0.00 H new ATOM 1231 N GLY A 76 46.281 -19.729 5.678 1.00 0.00 N ATOM 1232 CA GLY A 76 45.691 -18.595 6.443 1.00 0.00 C ATOM 1233 C GLY A 76 45.335 -19.063 7.855 1.00 0.00 C ATOM 1234 O GLY A 76 45.750 -20.117 8.292 1.00 0.00 O ATOM 0 H GLY A 76 46.869 -20.360 6.222 1.00 0.00 H new ATOM 0 HA2 GLY A 76 46.398 -17.767 6.490 1.00 0.00 H new ATOM 0 HA3 GLY A 76 44.800 -18.225 5.936 1.00 0.00 H new ATOM 1238 N GLY A 77 44.570 -18.287 8.573 1.00 0.00 N ATOM 1239 CA GLY A 77 44.190 -18.688 9.956 1.00 0.00 C ATOM 1240 C GLY A 77 42.755 -19.216 9.963 1.00 0.00 C ATOM 1241 O GLY A 77 42.528 -20.255 10.560 1.00 0.00 O ATOM 1242 OXT GLY A 77 41.906 -18.572 9.369 1.00 0.00 O ATOM 0 H GLY A 77 44.192 -17.392 8.261 1.00 0.00 H new ATOM 0 HA2 GLY A 77 44.872 -19.455 10.323 1.00 0.00 H new ATOM 0 HA3 GLY A 77 44.277 -17.835 10.629 1.00 0.00 H new TER 1246 GLY A 77