USER MOD reduce.3.24.130724 H: found=0, std=0, add=507, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 509 hydrogens (10 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 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -2.98! C(o=-3!,f=-3.3!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.144 K(o=-0.14,f=-1.6!) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= -0.0234 X(o=-0.023,f=0) USER MOD Single : A 28 HIS : no HD1:sc= -0.323 X(o=-0.32,f=0.048) USER MOD Single : B 3 GLN : amide:sc= -0.136 K(o=-0.14,f=-7.2!) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 16 ASN : amide:sc= -2.72 K(o=-2.7,f=-4.5!) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 24 GLN : amide:sc= -0.239 X(o=-0.24,f=-0.011) USER MOD Single : B 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -19.673 4.897 -5.246 1.00 0.00 C HETATM 2 O ACE A 0 -20.789 4.482 -4.933 1.00 0.00 O HETATM 3 CH3 ACE A 0 -19.180 6.257 -4.764 1.00 0.00 C HETATM 0 H1 ACE A 0 -18.273 6.127 -4.173 1.00 0.00 H new HETATM 0 H2 ACE A 0 -18.965 6.892 -5.624 1.00 0.00 H new HETATM 0 H3 ACE A 0 -19.949 6.726 -4.150 1.00 0.00 H new ATOM 7 N GLU A 1 -18.833 4.205 -6.010 1.00 0.00 N ATOM 8 CA GLU A 1 -19.181 2.893 -6.536 1.00 0.00 C ATOM 9 C GLU A 1 -18.756 1.791 -5.570 1.00 0.00 C ATOM 10 O GLU A 1 -17.649 1.814 -5.033 1.00 0.00 O ATOM 11 CB GLU A 1 -18.525 2.676 -7.902 1.00 0.00 C ATOM 12 CG GLU A 1 -19.515 2.675 -9.056 1.00 0.00 C ATOM 13 CD GLU A 1 -19.348 1.474 -9.968 1.00 0.00 C ATOM 14 OE1 GLU A 1 -18.190 1.074 -10.217 1.00 0.00 O ATOM 15 OE2 GLU A 1 -20.373 0.933 -10.432 1.00 0.00 O ATOM 0 H GLU A 1 -17.905 4.533 -6.278 1.00 0.00 H new ATOM 0 HA GLU A 1 -20.264 2.850 -6.653 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -17.785 3.458 -8.069 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -17.989 1.727 -7.892 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -20.530 2.686 -8.659 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -19.390 3.588 -9.638 1.00 0.00 H new ATOM 22 N VAL A 2 -19.645 0.827 -5.356 1.00 0.00 N ATOM 23 CA VAL A 2 -19.365 -0.288 -4.456 1.00 0.00 C ATOM 24 C VAL A 2 -18.073 -0.996 -4.848 1.00 0.00 C ATOM 25 O VAL A 2 -17.091 -0.971 -4.105 1.00 0.00 O ATOM 26 CB VAL A 2 -20.518 -1.310 -4.453 1.00 0.00 C ATOM 27 CG1 VAL A 2 -20.289 -2.374 -3.390 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.851 -0.610 -4.237 1.00 0.00 C ATOM 0 H VAL A 2 -20.566 0.795 -5.793 1.00 0.00 H new ATOM 0 HA VAL A 2 -19.259 0.130 -3.455 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.544 -1.802 -5.425 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -21.114 -3.086 -3.404 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -19.355 -2.897 -3.594 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -20.234 -1.902 -2.409 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -22.654 -1.348 -4.238 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -21.838 -0.089 -3.279 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -22.018 0.109 -5.039 1.00 0.00 H new ATOM 38 N ALA A 3 -18.075 -1.621 -6.021 1.00 0.00 N ATOM 39 CA ALA A 3 -16.897 -2.327 -6.509 1.00 0.00 C ATOM 40 C ALA A 3 -15.711 -1.376 -6.630 1.00 0.00 C ATOM 41 O ALA A 3 -14.561 -1.772 -6.444 1.00 0.00 O ATOM 42 CB ALA A 3 -17.190 -2.983 -7.851 1.00 0.00 C ATOM 0 H ALA A 3 -18.878 -1.653 -6.650 1.00 0.00 H new ATOM 0 HA ALA A 3 -16.641 -3.105 -5.790 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -16.301 -3.506 -8.202 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -18.008 -3.694 -7.737 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -17.471 -2.219 -8.576 1.00 0.00 H new ATOM 48 N GLN A 4 -16.005 -0.116 -6.934 1.00 0.00 N ATOM 49 CA GLN A 4 -14.971 0.901 -7.072 1.00 0.00 C ATOM 50 C GLN A 4 -14.181 1.046 -5.774 1.00 0.00 C ATOM 51 O GLN A 4 -13.007 1.417 -5.787 1.00 0.00 O ATOM 52 CB GLN A 4 -15.602 2.242 -7.456 1.00 0.00 C ATOM 53 CG GLN A 4 -14.601 3.378 -7.594 1.00 0.00 C ATOM 54 CD GLN A 4 -14.095 3.538 -9.015 1.00 0.00 C ATOM 55 OE1 GLN A 4 -13.192 2.824 -9.450 1.00 0.00 O ATOM 56 NE2 GLN A 4 -14.676 4.483 -9.746 1.00 0.00 N ATOM 0 H GLN A 4 -16.954 0.225 -7.090 1.00 0.00 H new ATOM 0 HA GLN A 4 -14.285 0.591 -7.860 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -16.135 2.124 -8.399 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -16.342 2.513 -6.703 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -15.066 4.309 -7.271 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -13.756 3.196 -6.929 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -15.421 5.052 -9.345 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -14.377 4.639 -10.708 1.00 0.00 H new ATOM 65 N LEU A 5 -14.835 0.751 -4.656 1.00 0.00 N ATOM 66 CA LEU A 5 -14.199 0.847 -3.347 1.00 0.00 C ATOM 67 C LEU A 5 -13.617 -0.499 -2.924 1.00 0.00 C ATOM 68 O LEU A 5 -12.607 -0.558 -2.224 1.00 0.00 O ATOM 69 CB LEU A 5 -15.208 1.331 -2.305 1.00 0.00 C ATOM 70 CG LEU A 5 -15.930 2.630 -2.659 1.00 0.00 C ATOM 71 CD1 LEU A 5 -17.321 2.654 -2.044 1.00 0.00 C ATOM 72 CD2 LEU A 5 -15.119 3.831 -2.197 1.00 0.00 C ATOM 0 H LEU A 5 -15.807 0.443 -4.630 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.384 1.567 -3.417 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.952 0.550 -2.152 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.690 1.468 -1.356 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.035 2.682 -3.743 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.819 3.587 -2.307 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.901 1.813 -2.424 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -17.241 2.579 -0.960 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.647 4.748 -2.457 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.983 3.784 -1.117 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.145 3.822 -2.686 1.00 0.00 H new ATOM 84 N GLU A 6 -14.264 -1.578 -3.355 1.00 0.00 N ATOM 85 CA GLU A 6 -13.815 -2.924 -3.022 1.00 0.00 C ATOM 86 C GLU A 6 -12.486 -3.240 -3.698 1.00 0.00 C ATOM 87 O GLU A 6 -11.587 -3.817 -3.086 1.00 0.00 O ATOM 88 CB GLU A 6 -14.868 -3.951 -3.442 1.00 0.00 C ATOM 89 CG GLU A 6 -16.161 -3.857 -2.649 1.00 0.00 C ATOM 90 CD GLU A 6 -16.801 -5.212 -2.414 1.00 0.00 C ATOM 91 OE1 GLU A 6 -16.739 -6.064 -3.325 1.00 0.00 O ATOM 92 OE2 GLU A 6 -17.365 -5.420 -1.319 1.00 0.00 O ATOM 0 H GLU A 6 -15.102 -1.545 -3.936 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.673 -2.975 -1.942 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.091 -3.818 -4.501 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.453 -4.952 -3.327 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.960 -3.383 -1.688 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.863 -3.215 -3.181 1.00 0.00 H new ATOM 99 N LYS A 7 -12.370 -2.861 -4.966 1.00 0.00 N ATOM 100 CA LYS A 7 -11.152 -3.106 -5.728 1.00 0.00 C ATOM 101 C LYS A 7 -10.009 -2.227 -5.234 1.00 0.00 C ATOM 102 O LYS A 7 -8.840 -2.596 -5.340 1.00 0.00 O ATOM 103 CB LYS A 7 -11.398 -2.856 -7.217 1.00 0.00 C ATOM 104 CG LYS A 7 -12.647 -3.542 -7.748 1.00 0.00 C ATOM 105 CD LYS A 7 -12.343 -4.946 -8.247 1.00 0.00 C ATOM 106 CE LYS A 7 -11.345 -4.930 -9.395 1.00 0.00 C ATOM 107 NZ LYS A 7 -10.084 -5.641 -9.044 1.00 0.00 N ATOM 0 H LYS A 7 -13.105 -2.383 -5.487 1.00 0.00 H new ATOM 0 HA LYS A 7 -10.869 -4.149 -5.583 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -11.482 -1.783 -7.388 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -10.534 -3.203 -7.783 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.400 -3.590 -6.961 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.071 -2.950 -8.559 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -11.946 -5.546 -7.428 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -13.266 -5.424 -8.574 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.793 -5.397 -10.272 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.117 -3.899 -9.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.430 -5.608 -9.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.643 -5.180 -8.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.297 -6.632 -8.812 1.00 0.00 H new ATOM 121 N GLU A 8 -10.352 -1.063 -4.690 1.00 0.00 N ATOM 122 CA GLU A 8 -9.347 -0.141 -4.178 1.00 0.00 C ATOM 123 C GLU A 8 -8.520 -0.796 -3.077 1.00 0.00 C ATOM 124 O GLU A 8 -7.372 -0.420 -2.844 1.00 0.00 O ATOM 125 CB GLU A 8 -10.009 1.132 -3.653 1.00 0.00 C ATOM 126 CG GLU A 8 -9.051 2.305 -3.534 1.00 0.00 C ATOM 127 CD GLU A 8 -9.754 3.600 -3.176 1.00 0.00 C ATOM 128 OE1 GLU A 8 -10.895 3.536 -2.673 1.00 0.00 O ATOM 129 OE2 GLU A 8 -9.165 4.678 -3.402 1.00 0.00 O ATOM 0 H GLU A 8 -11.314 -0.738 -4.593 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.680 0.122 -4.999 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.828 1.407 -4.317 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.446 0.929 -2.675 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.301 2.081 -2.775 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.521 2.433 -4.478 1.00 0.00 H new ATOM 136 N VAL A 9 -9.108 -1.786 -2.407 1.00 0.00 N ATOM 137 CA VAL A 9 -8.418 -2.497 -1.337 1.00 0.00 C ATOM 138 C VAL A 9 -7.418 -3.491 -1.916 1.00 0.00 C ATOM 139 O VAL A 9 -6.215 -3.383 -1.680 1.00 0.00 O ATOM 140 CB VAL A 9 -9.411 -3.241 -0.419 1.00 0.00 C ATOM 141 CG1 VAL A 9 -8.676 -4.128 0.577 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.306 -2.248 0.308 1.00 0.00 C ATOM 0 H VAL A 9 -10.058 -2.112 -2.587 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.889 -1.754 -0.741 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.035 -3.882 -1.042 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.400 -4.640 1.211 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.080 -4.865 0.038 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.021 -3.515 1.196 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.001 -2.788 0.951 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.693 -1.582 0.915 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.867 -1.662 -0.421 1.00 0.00 H new ATOM 152 N ALA A 10 -7.920 -4.456 -2.683 1.00 0.00 N ATOM 153 CA ALA A 10 -7.064 -5.462 -3.302 1.00 0.00 C ATOM 154 C ALA A 10 -5.888 -4.806 -4.018 1.00 0.00 C ATOM 155 O ALA A 10 -4.818 -5.400 -4.154 1.00 0.00 O ATOM 156 CB ALA A 10 -7.869 -6.315 -4.273 1.00 0.00 C ATOM 0 H ALA A 10 -8.913 -4.562 -2.890 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.668 -6.106 -2.517 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.218 -7.061 -4.728 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.675 -6.815 -3.736 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.291 -5.680 -5.051 1.00 0.00 H new ATOM 162 N GLN A 11 -6.096 -3.571 -4.466 1.00 0.00 N ATOM 163 CA GLN A 11 -5.058 -2.822 -5.160 1.00 0.00 C ATOM 164 C GLN A 11 -3.905 -2.497 -4.216 1.00 0.00 C ATOM 165 O GLN A 11 -2.737 -2.560 -4.602 1.00 0.00 O ATOM 166 CB GLN A 11 -5.641 -1.531 -5.738 1.00 0.00 C ATOM 167 CG GLN A 11 -4.627 -0.675 -6.473 1.00 0.00 C ATOM 168 CD GLN A 11 -5.089 0.758 -6.645 1.00 0.00 C ATOM 169 OE1 GLN A 11 -4.473 1.689 -6.127 1.00 0.00 O ATOM 170 NE2 GLN A 11 -6.183 0.943 -7.375 1.00 0.00 N ATOM 0 H GLN A 11 -6.977 -3.068 -4.359 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.675 -3.437 -5.974 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.452 -1.784 -6.421 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.077 -0.946 -4.928 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.684 -0.686 -5.926 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.432 -1.110 -7.453 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.663 0.143 -7.786 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.543 1.886 -7.524 1.00 0.00 H new ATOM 179 N LEU A 12 -4.241 -2.148 -2.978 1.00 0.00 N ATOM 180 CA LEU A 12 -3.231 -1.813 -1.978 1.00 0.00 C ATOM 181 C LEU A 12 -2.847 -3.039 -1.156 1.00 0.00 C ATOM 182 O LEU A 12 -1.674 -3.254 -0.859 1.00 0.00 O ATOM 183 CB LEU A 12 -3.741 -0.706 -1.053 1.00 0.00 C ATOM 184 CG LEU A 12 -4.400 0.477 -1.762 1.00 0.00 C ATOM 185 CD1 LEU A 12 -5.204 1.309 -0.775 1.00 0.00 C ATOM 186 CD2 LEU A 12 -3.351 1.335 -2.452 1.00 0.00 C ATOM 0 H LEU A 12 -5.203 -2.090 -2.643 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.345 -1.458 -2.504 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.459 -1.138 -0.356 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.905 -0.335 -0.460 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.081 0.089 -2.520 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.666 2.147 -1.297 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.980 0.690 -0.324 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.543 1.687 0.005 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.837 2.173 -2.952 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.646 1.714 -1.712 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.816 0.734 -3.188 1.00 0.00 H new ATOM 198 N GLU A 13 -3.840 -3.841 -0.788 1.00 0.00 N ATOM 199 CA GLU A 13 -3.600 -5.044 0.002 1.00 0.00 C ATOM 200 C GLU A 13 -2.528 -5.924 -0.641 1.00 0.00 C ATOM 201 O GLU A 13 -1.863 -6.703 0.041 1.00 0.00 O ATOM 202 CB GLU A 13 -4.899 -5.838 0.166 1.00 0.00 C ATOM 203 CG GLU A 13 -5.614 -5.564 1.479 1.00 0.00 C ATOM 204 CD GLU A 13 -6.890 -6.370 1.629 1.00 0.00 C ATOM 205 OE1 GLU A 13 -7.371 -6.916 0.613 1.00 0.00 O ATOM 206 OE2 GLU A 13 -7.408 -6.456 2.762 1.00 0.00 O ATOM 0 H GLU A 13 -4.819 -3.680 -1.024 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.242 -4.734 0.984 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.569 -5.599 -0.660 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.676 -6.903 0.098 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.944 -5.794 2.308 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.850 -4.502 1.545 1.00 0.00 H new ATOM 213 N ALA A 14 -2.366 -5.792 -1.955 1.00 0.00 N ATOM 214 CA ALA A 14 -1.375 -6.575 -2.683 1.00 0.00 C ATOM 215 C ALA A 14 -0.020 -5.873 -2.699 1.00 0.00 C ATOM 216 O ALA A 14 1.025 -6.521 -2.645 1.00 0.00 O ATOM 217 CB ALA A 14 -1.853 -6.836 -4.103 1.00 0.00 C ATOM 0 H ALA A 14 -2.908 -5.151 -2.535 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.252 -7.528 -2.169 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.105 -7.422 -4.637 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.793 -7.387 -4.075 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.005 -5.886 -4.616 1.00 0.00 H new ATOM 223 N GLU A 15 -0.045 -4.546 -2.775 1.00 0.00 N ATOM 224 CA GLU A 15 1.183 -3.759 -2.799 1.00 0.00 C ATOM 225 C GLU A 15 1.655 -3.437 -1.385 1.00 0.00 C ATOM 226 O GLU A 15 2.793 -3.728 -1.017 1.00 0.00 O ATOM 227 CB GLU A 15 0.967 -2.463 -3.583 1.00 0.00 C ATOM 228 CG GLU A 15 2.211 -1.593 -3.677 1.00 0.00 C ATOM 229 CD GLU A 15 3.236 -2.144 -4.649 1.00 0.00 C ATOM 230 OE1 GLU A 15 3.326 -3.383 -4.779 1.00 0.00 O ATOM 231 OE2 GLU A 15 3.951 -1.337 -5.281 1.00 0.00 O ATOM 0 H GLU A 15 -0.901 -3.994 -2.821 1.00 0.00 H new ATOM 0 HA GLU A 15 1.953 -4.352 -3.292 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.629 -2.709 -4.590 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.169 -1.891 -3.110 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.925 -0.588 -3.988 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.663 -1.504 -2.689 1.00 0.00 H new ATOM 238 N ASN A 16 0.771 -2.834 -0.594 1.00 0.00 N ATOM 239 CA ASN A 16 1.089 -2.469 0.781 1.00 0.00 C ATOM 240 C ASN A 16 1.685 -3.649 1.546 1.00 0.00 C ATOM 241 O ASN A 16 2.461 -3.465 2.484 1.00 0.00 O ATOM 242 CB ASN A 16 -0.168 -1.966 1.494 1.00 0.00 C ATOM 243 CG ASN A 16 0.114 -1.514 2.913 1.00 0.00 C ATOM 244 OD1 ASN A 16 1.237 -1.135 3.245 1.00 0.00 O ATOM 245 ND2 ASN A 16 -0.908 -1.553 3.757 1.00 0.00 N ATOM 0 H ASN A 16 -0.175 -2.588 -0.885 1.00 0.00 H new ATOM 0 HA ASN A 16 1.833 -1.673 0.754 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.595 -1.137 0.930 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.915 -2.759 1.510 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.781 -1.261 4.726 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.822 -1.875 3.437 1.00 0.00 H new ATOM 252 N TYR A 17 1.318 -4.861 1.141 1.00 0.00 N ATOM 253 CA TYR A 17 1.818 -6.067 1.790 1.00 0.00 C ATOM 254 C TYR A 17 3.117 -6.537 1.143 1.00 0.00 C ATOM 255 O TYR A 17 4.092 -6.837 1.832 1.00 0.00 O ATOM 256 CB TYR A 17 0.768 -7.179 1.724 1.00 0.00 C ATOM 257 CG TYR A 17 1.234 -8.491 2.316 1.00 0.00 C ATOM 258 CD1 TYR A 17 1.233 -8.694 3.690 1.00 0.00 C ATOM 259 CD2 TYR A 17 1.675 -9.525 1.500 1.00 0.00 C ATOM 260 CE1 TYR A 17 1.659 -9.891 4.234 1.00 0.00 C ATOM 261 CE2 TYR A 17 2.103 -10.725 2.036 1.00 0.00 C ATOM 262 CZ TYR A 17 2.093 -10.903 3.403 1.00 0.00 C ATOM 263 OH TYR A 17 2.518 -12.095 3.943 1.00 0.00 O ATOM 0 H TYR A 17 0.677 -5.033 0.367 1.00 0.00 H new ATOM 0 HA TYR A 17 2.021 -5.830 2.834 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.129 -6.851 2.250 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.487 -7.340 0.683 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.894 -7.904 4.344 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.684 -9.389 0.429 1.00 0.00 H new ATOM 0 HE1 TYR A 17 1.652 -10.033 5.305 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.443 -11.519 1.388 1.00 0.00 H new ATOM 0 HH TYR A 17 2.790 -12.702 3.223 1.00 0.00 H new ATOM 273 N GLN A 18 3.121 -6.605 -0.184 1.00 0.00 N ATOM 274 CA GLN A 18 4.297 -7.044 -0.926 1.00 0.00 C ATOM 275 C GLN A 18 5.496 -6.144 -0.639 1.00 0.00 C ATOM 276 O GLN A 18 6.644 -6.589 -0.692 1.00 0.00 O ATOM 277 CB GLN A 18 4.004 -7.058 -2.427 1.00 0.00 C ATOM 278 CG GLN A 18 5.037 -7.819 -3.241 1.00 0.00 C ATOM 279 CD GLN A 18 4.514 -8.235 -4.601 1.00 0.00 C ATOM 280 OE1 GLN A 18 3.308 -8.390 -4.796 1.00 0.00 O ATOM 281 NE2 GLN A 18 5.422 -8.420 -5.553 1.00 0.00 N ATOM 0 H GLN A 18 2.321 -6.361 -0.769 1.00 0.00 H new ATOM 0 HA GLN A 18 4.541 -8.055 -0.600 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.023 -7.503 -2.593 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.953 -6.031 -2.789 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.922 -7.197 -3.371 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.349 -8.706 -2.689 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.411 -8.280 -5.348 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.130 -8.702 -6.489 1.00 0.00 H new ATOM 290 N LEU A 19 5.226 -4.879 -0.338 1.00 0.00 N ATOM 291 CA LEU A 19 6.284 -3.920 -0.048 1.00 0.00 C ATOM 292 C LEU A 19 6.827 -4.118 1.362 1.00 0.00 C ATOM 293 O LEU A 19 8.031 -4.261 1.557 1.00 0.00 O ATOM 294 CB LEU A 19 5.765 -2.492 -0.210 1.00 0.00 C ATOM 295 CG LEU A 19 5.415 -2.089 -1.644 1.00 0.00 C ATOM 296 CD1 LEU A 19 4.976 -0.634 -1.697 1.00 0.00 C ATOM 297 CD2 LEU A 19 6.602 -2.325 -2.567 1.00 0.00 C ATOM 0 H LEU A 19 4.283 -4.494 -0.289 1.00 0.00 H new ATOM 0 HA LEU A 19 7.095 -4.087 -0.757 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.878 -2.371 0.412 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.518 -1.802 0.172 1.00 0.00 H new ATOM 0 HG LEU A 19 4.586 -2.709 -1.985 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.731 -0.365 -2.725 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.098 -0.496 -1.067 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.784 0.003 -1.338 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.336 -2.033 -3.583 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.450 -1.730 -2.229 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.871 -3.381 -2.551 1.00 0.00 H new ATOM 309 N GLU A 20 5.933 -4.125 2.344 1.00 0.00 N ATOM 310 CA GLU A 20 6.328 -4.304 3.739 1.00 0.00 C ATOM 311 C GLU A 20 7.294 -5.476 3.897 1.00 0.00 C ATOM 312 O GLU A 20 8.123 -5.492 4.806 1.00 0.00 O ATOM 313 CB GLU A 20 5.093 -4.526 4.612 1.00 0.00 C ATOM 314 CG GLU A 20 5.186 -3.868 5.980 1.00 0.00 C ATOM 315 CD GLU A 20 4.339 -4.571 7.022 1.00 0.00 C ATOM 316 OE1 GLU A 20 3.990 -5.750 6.808 1.00 0.00 O ATOM 317 OE2 GLU A 20 4.024 -3.941 8.053 1.00 0.00 O ATOM 0 H GLU A 20 4.930 -4.009 2.202 1.00 0.00 H new ATOM 0 HA GLU A 20 6.840 -3.397 4.061 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.217 -4.140 4.091 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.939 -5.597 4.743 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.226 -3.861 6.306 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.870 -2.828 5.901 1.00 0.00 H new ATOM 324 N GLN A 21 7.178 -6.457 3.008 1.00 0.00 N ATOM 325 CA GLN A 21 8.040 -7.632 3.050 1.00 0.00 C ATOM 326 C GLN A 21 9.240 -7.467 2.120 1.00 0.00 C ATOM 327 O GLN A 21 10.302 -8.043 2.356 1.00 0.00 O ATOM 328 CB GLN A 21 7.248 -8.883 2.664 1.00 0.00 C ATOM 329 CG GLN A 21 7.432 -10.042 3.631 1.00 0.00 C ATOM 330 CD GLN A 21 8.842 -10.601 3.608 1.00 0.00 C ATOM 331 OE1 GLN A 21 9.165 -11.467 2.794 1.00 0.00 O ATOM 332 NE2 GLN A 21 9.689 -10.109 4.503 1.00 0.00 N ATOM 0 H GLN A 21 6.496 -6.461 2.250 1.00 0.00 H new ATOM 0 HA GLN A 21 8.410 -7.742 4.069 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.189 -8.630 2.610 1.00 0.00 H new ATOM 0 HB3 GLN A 21 7.551 -9.201 1.666 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.193 -9.709 4.641 1.00 0.00 H new ATOM 0 HG3 GLN A 21 6.727 -10.835 3.381 1.00 0.00 H new ATOM 0 HE21 GLN A 21 9.379 -9.392 5.159 1.00 0.00 H new ATOM 0 HE22 GLN A 21 10.651 -10.448 4.535 1.00 0.00 H new ATOM 341 N GLU A 22 9.065 -6.680 1.063 1.00 0.00 N ATOM 342 CA GLU A 22 10.137 -6.445 0.100 1.00 0.00 C ATOM 343 C GLU A 22 11.073 -5.342 0.583 1.00 0.00 C ATOM 344 O GLU A 22 12.271 -5.362 0.299 1.00 0.00 O ATOM 345 CB GLU A 22 9.553 -6.072 -1.263 1.00 0.00 C ATOM 346 CG GLU A 22 9.083 -7.270 -2.071 1.00 0.00 C ATOM 347 CD GLU A 22 10.192 -7.885 -2.902 1.00 0.00 C ATOM 348 OE1 GLU A 22 11.166 -8.396 -2.308 1.00 0.00 O ATOM 349 OE2 GLU A 22 10.089 -7.856 -4.147 1.00 0.00 O ATOM 0 H GLU A 22 8.193 -6.195 0.851 1.00 0.00 H new ATOM 0 HA GLU A 22 10.711 -7.366 0.003 1.00 0.00 H new ATOM 0 HB2 GLU A 22 8.714 -5.392 -1.116 1.00 0.00 H new ATOM 0 HB3 GLU A 22 10.306 -5.531 -1.836 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.680 -8.024 -1.395 1.00 0.00 H new ATOM 0 HG3 GLU A 22 8.269 -6.964 -2.728 1.00 0.00 H new ATOM 356 N VAL A 23 10.518 -4.382 1.313 1.00 0.00 N ATOM 357 CA VAL A 23 11.298 -3.269 1.837 1.00 0.00 C ATOM 358 C VAL A 23 12.339 -3.754 2.841 1.00 0.00 C ATOM 359 O VAL A 23 13.395 -3.143 2.999 1.00 0.00 O ATOM 360 CB VAL A 23 10.390 -2.222 2.513 1.00 0.00 C ATOM 361 CG1 VAL A 23 11.195 -1.002 2.939 1.00 0.00 C ATOM 362 CG2 VAL A 23 9.251 -1.824 1.584 1.00 0.00 C ATOM 0 H VAL A 23 9.528 -4.353 1.556 1.00 0.00 H new ATOM 0 HA VAL A 23 11.806 -2.806 0.991 1.00 0.00 H new ATOM 0 HB VAL A 23 9.959 -2.669 3.409 1.00 0.00 H new ATOM 0 HG11 VAL A 23 10.533 -0.277 3.413 1.00 0.00 H new ATOM 0 HG12 VAL A 23 11.968 -1.305 3.645 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.661 -0.550 2.064 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.620 -1.085 2.078 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.660 -1.398 0.668 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.656 -2.704 1.341 1.00 0.00 H new ATOM 372 N ALA A 24 12.032 -4.857 3.515 1.00 0.00 N ATOM 373 CA ALA A 24 12.941 -5.428 4.502 1.00 0.00 C ATOM 374 C ALA A 24 14.176 -6.026 3.835 1.00 0.00 C ATOM 375 O ALA A 24 15.236 -6.132 4.453 1.00 0.00 O ATOM 376 CB ALA A 24 12.222 -6.482 5.329 1.00 0.00 C ATOM 0 H ALA A 24 11.161 -5.374 3.396 1.00 0.00 H new ATOM 0 HA ALA A 24 13.273 -4.626 5.161 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.911 -6.901 6.062 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.377 -6.026 5.844 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.862 -7.276 4.674 1.00 0.00 H new ATOM 382 N GLN A 25 14.034 -6.419 2.572 1.00 0.00 N ATOM 383 CA GLN A 25 15.140 -7.009 1.826 1.00 0.00 C ATOM 384 C GLN A 25 15.804 -5.977 0.919 1.00 0.00 C ATOM 385 O GLN A 25 16.991 -6.085 0.610 1.00 0.00 O ATOM 386 CB GLN A 25 14.646 -8.193 0.993 1.00 0.00 C ATOM 387 CG GLN A 25 14.634 -9.509 1.754 1.00 0.00 C ATOM 388 CD GLN A 25 15.488 -10.574 1.094 1.00 0.00 C ATOM 389 OE1 GLN A 25 16.429 -11.093 1.695 1.00 0.00 O ATOM 390 NE2 GLN A 25 15.164 -10.906 -0.151 1.00 0.00 N ATOM 0 H GLN A 25 13.164 -6.339 2.045 1.00 0.00 H new ATOM 0 HA GLN A 25 15.880 -7.360 2.545 1.00 0.00 H new ATOM 0 HB2 GLN A 25 13.638 -7.980 0.636 1.00 0.00 H new ATOM 0 HB3 GLN A 25 15.281 -8.297 0.113 1.00 0.00 H new ATOM 0 HG2 GLN A 25 14.992 -9.340 2.770 1.00 0.00 H new ATOM 0 HG3 GLN A 25 13.608 -9.869 1.833 1.00 0.00 H new ATOM 0 HE21 GLN A 25 14.376 -10.451 -0.612 1.00 0.00 H new ATOM 0 HE22 GLN A 25 15.703 -11.616 -0.646 1.00 0.00 H new ATOM 399 N LEU A 26 15.035 -4.980 0.493 1.00 0.00 N ATOM 400 CA LEU A 26 15.555 -3.934 -0.380 1.00 0.00 C ATOM 401 C LEU A 26 16.747 -3.226 0.259 1.00 0.00 C ATOM 402 O LEU A 26 17.852 -3.238 -0.282 1.00 0.00 O ATOM 403 CB LEU A 26 14.457 -2.918 -0.700 1.00 0.00 C ATOM 404 CG LEU A 26 13.442 -3.374 -1.749 1.00 0.00 C ATOM 405 CD1 LEU A 26 12.220 -2.471 -1.735 1.00 0.00 C ATOM 406 CD2 LEU A 26 14.080 -3.391 -3.131 1.00 0.00 C ATOM 0 H LEU A 26 14.050 -4.875 0.738 1.00 0.00 H new ATOM 0 HA LEU A 26 15.891 -4.404 -1.304 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.924 -2.679 0.220 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.925 -1.996 -1.045 1.00 0.00 H new ATOM 0 HG LEU A 26 13.122 -4.387 -1.505 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.508 -2.810 -2.488 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.752 -2.507 -0.751 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.522 -1.447 -1.956 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.345 -3.718 -3.867 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.426 -2.389 -3.384 1.00 0.00 H new ATOM 0 HD23 LEU A 26 14.926 -4.079 -3.133 1.00 0.00 H new ATOM 418 N GLU A 27 16.513 -2.609 1.413 1.00 0.00 N ATOM 419 CA GLU A 27 17.567 -1.895 2.124 1.00 0.00 C ATOM 420 C GLU A 27 18.374 -2.845 3.005 1.00 0.00 C ATOM 421 O GLU A 27 18.477 -2.650 4.216 1.00 0.00 O ATOM 422 CB GLU A 27 16.965 -0.774 2.975 1.00 0.00 C ATOM 423 CG GLU A 27 15.816 -1.232 3.858 1.00 0.00 C ATOM 424 CD GLU A 27 15.834 -0.577 5.225 1.00 0.00 C ATOM 425 OE1 GLU A 27 16.032 0.654 5.292 1.00 0.00 O ATOM 426 OE2 GLU A 27 15.651 -1.297 6.229 1.00 0.00 O ATOM 0 H GLU A 27 15.604 -2.589 1.875 1.00 0.00 H new ATOM 0 HA GLU A 27 18.240 -1.460 1.385 1.00 0.00 H new ATOM 0 HB2 GLU A 27 17.747 -0.346 3.603 1.00 0.00 H new ATOM 0 HB3 GLU A 27 16.613 0.021 2.318 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.871 -1.007 3.364 1.00 0.00 H new ATOM 0 HG3 GLU A 27 15.863 -2.314 3.977 1.00 0.00 H new ATOM 433 N HIS A 28 18.948 -3.872 2.386 1.00 0.00 N ATOM 434 CA HIS A 28 19.748 -4.851 3.114 1.00 0.00 C ATOM 435 C HIS A 28 21.199 -4.392 3.225 1.00 0.00 C ATOM 436 O HIS A 28 21.826 -4.536 4.274 1.00 0.00 O ATOM 437 CB HIS A 28 19.684 -6.213 2.420 1.00 0.00 C ATOM 438 CG HIS A 28 19.986 -7.363 3.329 1.00 0.00 C ATOM 439 ND1 HIS A 28 19.272 -8.541 3.342 1.00 0.00 N ATOM 440 CD2 HIS A 28 20.952 -7.502 4.272 1.00 0.00 C ATOM 441 CE1 HIS A 28 19.813 -9.340 4.272 1.00 0.00 C ATOM 442 NE2 HIS A 28 20.836 -8.756 4.865 1.00 0.00 N ATOM 0 H HIS A 28 18.874 -4.048 1.384 1.00 0.00 H new ATOM 0 HA HIS A 28 19.336 -4.944 4.119 1.00 0.00 H new ATOM 0 HB2 HIS A 28 18.690 -6.348 1.995 1.00 0.00 H new ATOM 0 HB3 HIS A 28 20.390 -6.222 1.590 1.00 0.00 H new ATOM 0 HD2 HIS A 28 21.693 -6.758 4.523 1.00 0.00 H new ATOM 0 HE1 HIS A 28 19.458 -10.333 4.505 1.00 0.00 H new ATOM 0 HE2 HIS A 28 21.421 -9.143 5.605 1.00 0.00 H new ATOM 450 N GLU A 29 21.725 -3.840 2.137 1.00 0.00 N ATOM 451 CA GLU A 29 23.102 -3.360 2.112 1.00 0.00 C ATOM 452 C GLU A 29 23.302 -2.232 3.119 1.00 0.00 C ATOM 453 O GLU A 29 24.385 -2.078 3.685 1.00 0.00 O ATOM 454 CB GLU A 29 23.472 -2.878 0.708 1.00 0.00 C ATOM 455 CG GLU A 29 22.468 -1.901 0.115 1.00 0.00 C ATOM 456 CD GLU A 29 21.629 -2.523 -0.983 1.00 0.00 C ATOM 457 OE1 GLU A 29 22.143 -3.414 -1.691 1.00 0.00 O ATOM 458 OE2 GLU A 29 20.457 -2.117 -1.138 1.00 0.00 O ATOM 0 H GLU A 29 21.219 -3.714 1.261 1.00 0.00 H new ATOM 0 HA GLU A 29 23.754 -4.189 2.387 1.00 0.00 H new ATOM 0 HB2 GLU A 29 24.452 -2.402 0.743 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.560 -3.741 0.048 1.00 0.00 H new ATOM 0 HG2 GLU A 29 21.812 -1.535 0.905 1.00 0.00 H new ATOM 0 HG3 GLU A 29 22.999 -1.037 -0.284 1.00 0.00 H new ATOM 465 N GLY A 30 22.254 -1.447 3.338 1.00 0.00 N ATOM 466 CA GLY A 30 22.336 -0.344 4.277 1.00 0.00 C ATOM 467 C GLY A 30 22.717 0.962 3.606 1.00 0.00 C ATOM 468 O GLY A 30 23.356 1.818 4.217 1.00 0.00 O ATOM 0 H GLY A 30 21.348 -1.555 2.882 1.00 0.00 H new ATOM 0 HA2 GLY A 30 21.375 -0.225 4.778 1.00 0.00 H new ATOM 0 HA3 GLY A 30 23.070 -0.581 5.048 1.00 0.00 H new HETATM 472 N NH2 A 31 22.327 1.118 2.346 1.00 0.00 N TER 475 NH2 A 31 HETATM 476 C ACE B 0 -18.300 -4.631 2.288 1.00 0.00 C HETATM 477 O ACE B 0 -18.243 -4.780 1.068 1.00 0.00 O HETATM 478 CH3 ACE B 0 -17.468 -5.505 3.222 1.00 0.00 C HETATM 0 H1 ACE B 0 -16.799 -4.876 3.809 1.00 0.00 H new HETATM 0 H2 ACE B 0 -18.130 -6.055 3.891 1.00 0.00 H new HETATM 0 H3 ACE B 0 -16.880 -6.209 2.634 1.00 0.00 H new ATOM 482 N GLU B 1 -19.075 -3.723 2.871 1.00 0.00 N ATOM 483 CA GLU B 1 -19.921 -2.829 2.091 1.00 0.00 C ATOM 484 C GLU B 1 -19.184 -1.544 1.735 1.00 0.00 C ATOM 485 O GLU B 1 -17.963 -1.462 1.862 1.00 0.00 O ATOM 486 CB GLU B 1 -21.204 -2.501 2.860 1.00 0.00 C ATOM 487 CG GLU B 1 -21.843 -3.705 3.533 1.00 0.00 C ATOM 488 CD GLU B 1 -22.416 -3.374 4.897 1.00 0.00 C ATOM 489 OE1 GLU B 1 -21.627 -3.062 5.813 1.00 0.00 O ATOM 490 OE2 GLU B 1 -23.655 -3.426 5.049 1.00 0.00 O ATOM 0 H GLU B 1 -19.134 -3.587 3.880 1.00 0.00 H new ATOM 0 HA GLU B 1 -20.182 -3.341 1.165 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -20.980 -1.750 3.618 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -21.924 -2.056 2.173 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -22.636 -4.095 2.895 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -21.100 -4.495 3.637 1.00 0.00 H new ATOM 497 N VAL B 2 -19.937 -0.542 1.283 1.00 0.00 N ATOM 498 CA VAL B 2 -19.364 0.744 0.901 1.00 0.00 C ATOM 499 C VAL B 2 -18.338 1.222 1.928 1.00 0.00 C ATOM 500 O VAL B 2 -17.152 0.946 1.793 1.00 0.00 O ATOM 501 CB VAL B 2 -20.462 1.814 0.711 1.00 0.00 C ATOM 502 CG1 VAL B 2 -19.851 3.162 0.353 1.00 0.00 C ATOM 503 CG2 VAL B 2 -21.452 1.373 -0.357 1.00 0.00 C ATOM 0 H VAL B 2 -20.949 -0.599 1.173 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.856 0.598 -0.052 1.00 0.00 H new ATOM 0 HB VAL B 2 -20.997 1.927 1.654 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.644 3.898 0.224 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.184 3.483 1.153 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -19.287 3.071 -0.575 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -22.220 2.137 -0.479 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.928 1.230 -1.302 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.919 0.435 -0.056 1.00 0.00 H new ATOM 513 N GLN B 3 -18.800 1.931 2.946 1.00 0.00 N ATOM 514 CA GLN B 3 -17.918 2.444 3.990 1.00 0.00 C ATOM 515 C GLN B 3 -17.142 1.316 4.663 1.00 0.00 C ATOM 516 O GLN B 3 -15.980 1.483 5.031 1.00 0.00 O ATOM 517 CB GLN B 3 -18.726 3.217 5.035 1.00 0.00 C ATOM 518 CG GLN B 3 -19.992 2.502 5.481 1.00 0.00 C ATOM 519 CD GLN B 3 -21.244 3.089 4.858 1.00 0.00 C ATOM 520 OE1 GLN B 3 -21.429 3.040 3.642 1.00 0.00 O ATOM 521 NE2 GLN B 3 -22.113 3.649 5.692 1.00 0.00 N ATOM 0 H GLN B 3 -19.784 2.167 3.074 1.00 0.00 H new ATOM 0 HA GLN B 3 -17.201 3.117 3.520 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -18.096 3.399 5.906 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -18.994 4.191 4.626 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -19.920 1.447 5.218 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -20.072 2.555 6.567 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -21.920 3.668 6.693 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -22.974 4.060 5.331 1.00 0.00 H new ATOM 530 N ALA B 4 -17.791 0.169 4.829 1.00 0.00 N ATOM 531 CA ALA B 4 -17.157 -0.980 5.469 1.00 0.00 C ATOM 532 C ALA B 4 -15.850 -1.356 4.776 1.00 0.00 C ATOM 533 O ALA B 4 -14.925 -1.861 5.413 1.00 0.00 O ATOM 534 CB ALA B 4 -18.111 -2.166 5.492 1.00 0.00 C ATOM 0 H ALA B 4 -18.753 0.009 4.531 1.00 0.00 H new ATOM 0 HA ALA B 4 -16.918 -0.701 6.495 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -17.624 -3.015 5.972 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -19.009 -1.900 6.049 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -18.383 -2.434 4.471 1.00 0.00 H new ATOM 540 N LEU B 5 -15.772 -1.096 3.477 1.00 0.00 N ATOM 541 CA LEU B 5 -14.567 -1.395 2.709 1.00 0.00 C ATOM 542 C LEU B 5 -13.892 -0.103 2.285 1.00 0.00 C ATOM 543 O LEU B 5 -12.677 0.059 2.404 1.00 0.00 O ATOM 544 CB LEU B 5 -14.913 -2.227 1.476 1.00 0.00 C ATOM 545 CG LEU B 5 -14.869 -3.742 1.674 1.00 0.00 C ATOM 546 CD1 LEU B 5 -15.598 -4.449 0.543 1.00 0.00 C ATOM 547 CD2 LEU B 5 -13.429 -4.226 1.765 1.00 0.00 C ATOM 0 H LEU B 5 -16.527 -0.679 2.932 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.886 -1.968 3.338 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.913 -1.950 1.141 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.223 -1.962 0.675 1.00 0.00 H new ATOM 0 HG LEU B 5 -15.373 -3.981 2.610 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -15.556 -5.527 0.701 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -16.639 -4.125 0.522 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.123 -4.203 -0.406 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -13.417 -5.307 1.906 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -12.902 -3.974 0.845 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -12.936 -3.744 2.609 1.00 0.00 H new ATOM 559 N LYS B 6 -14.712 0.812 1.798 1.00 0.00 N ATOM 560 CA LYS B 6 -14.266 2.118 1.347 1.00 0.00 C ATOM 561 C LYS B 6 -13.320 2.762 2.361 1.00 0.00 C ATOM 562 O LYS B 6 -12.398 3.488 1.989 1.00 0.00 O ATOM 563 CB LYS B 6 -15.497 3.001 1.135 1.00 0.00 C ATOM 564 CG LYS B 6 -15.188 4.484 0.992 1.00 0.00 C ATOM 565 CD LYS B 6 -16.396 5.257 0.487 1.00 0.00 C ATOM 566 CE LYS B 6 -17.346 5.612 1.619 1.00 0.00 C ATOM 567 NZ LYS B 6 -17.176 7.021 2.067 1.00 0.00 N ATOM 0 H LYS B 6 -15.717 0.667 1.704 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.715 2.007 0.413 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -16.022 2.664 0.241 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -16.177 2.863 1.975 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -14.874 4.886 1.955 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -14.354 4.619 0.303 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -16.064 6.169 -0.009 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -16.924 4.662 -0.259 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -18.374 5.457 1.292 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -17.175 4.941 2.460 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -17.842 7.222 2.840 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -16.202 7.163 2.403 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -17.365 7.663 1.271 1.00 0.00 H new ATOM 581 N LYS B 7 -13.561 2.498 3.642 1.00 0.00 N ATOM 582 CA LYS B 7 -12.735 3.062 4.704 1.00 0.00 C ATOM 583 C LYS B 7 -11.489 2.215 4.946 1.00 0.00 C ATOM 584 O LYS B 7 -10.392 2.746 5.115 1.00 0.00 O ATOM 585 CB LYS B 7 -13.543 3.181 5.998 1.00 0.00 C ATOM 586 CG LYS B 7 -14.384 4.445 6.074 1.00 0.00 C ATOM 587 CD LYS B 7 -15.761 4.168 6.660 1.00 0.00 C ATOM 588 CE LYS B 7 -15.752 4.265 8.176 1.00 0.00 C ATOM 589 NZ LYS B 7 -17.033 4.809 8.705 1.00 0.00 N ATOM 0 H LYS B 7 -14.319 1.899 3.969 1.00 0.00 H new ATOM 0 HA LYS B 7 -12.416 4.055 4.387 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -14.196 2.313 6.090 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -12.860 3.157 6.847 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -13.871 5.188 6.685 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -14.492 4.872 5.077 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -16.480 4.879 6.253 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -16.092 3.174 6.360 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -15.573 3.278 8.602 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -14.928 4.903 8.494 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -16.987 4.859 9.743 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -17.191 5.762 8.319 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -17.817 4.187 8.423 1.00 0.00 H new ATOM 603 N ARG B 8 -11.664 0.898 4.971 1.00 0.00 N ATOM 604 CA ARG B 8 -10.550 -0.016 5.203 1.00 0.00 C ATOM 605 C ARG B 8 -9.398 0.242 4.230 1.00 0.00 C ATOM 606 O ARG B 8 -8.246 -0.082 4.518 1.00 0.00 O ATOM 607 CB ARG B 8 -11.024 -1.473 5.102 1.00 0.00 C ATOM 608 CG ARG B 8 -11.133 -2.000 3.674 1.00 0.00 C ATOM 609 CD ARG B 8 -10.178 -3.160 3.431 1.00 0.00 C ATOM 610 NE ARG B 8 -10.890 -4.415 3.196 1.00 0.00 N ATOM 611 CZ ARG B 8 -11.337 -5.210 4.167 1.00 0.00 C ATOM 612 NH1 ARG B 8 -11.155 -4.884 5.440 1.00 0.00 N ATOM 613 NH2 ARG B 8 -11.969 -6.335 3.862 1.00 0.00 N ATOM 0 H ARG B 8 -12.565 0.440 4.834 1.00 0.00 H new ATOM 0 HA ARG B 8 -10.177 0.164 6.211 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -10.334 -2.107 5.659 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.997 -1.560 5.584 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -12.156 -2.324 3.482 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -10.916 -1.196 2.971 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -9.546 -2.935 2.572 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.518 -3.273 4.291 1.00 0.00 H new ATOM 0 HE ARG B 8 -11.054 -4.699 2.230 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -10.670 -4.020 5.681 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -11.500 -5.498 6.178 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -12.112 -6.591 2.885 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -12.312 -6.945 4.604 1.00 0.00 H new ATOM 627 N VAL B 9 -9.715 0.824 3.076 1.00 0.00 N ATOM 628 CA VAL B 9 -8.705 1.121 2.067 1.00 0.00 C ATOM 629 C VAL B 9 -7.668 2.108 2.598 1.00 0.00 C ATOM 630 O VAL B 9 -6.473 1.964 2.341 1.00 0.00 O ATOM 631 CB VAL B 9 -9.343 1.694 0.784 1.00 0.00 C ATOM 632 CG1 VAL B 9 -8.287 1.954 -0.281 1.00 0.00 C ATOM 633 CG2 VAL B 9 -10.414 0.751 0.257 1.00 0.00 C ATOM 0 H VAL B 9 -10.663 1.099 2.818 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.211 0.180 1.826 1.00 0.00 H new ATOM 0 HB VAL B 9 -9.811 2.646 1.033 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -8.763 2.357 -1.175 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -7.558 2.671 0.097 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -7.783 1.020 -0.529 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -10.854 1.170 -0.648 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -9.967 -0.216 0.029 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.190 0.623 1.012 1.00 0.00 H new ATOM 643 N GLN B 10 -8.132 3.110 3.338 1.00 0.00 N ATOM 644 CA GLN B 10 -7.242 4.120 3.901 1.00 0.00 C ATOM 645 C GLN B 10 -6.189 3.486 4.807 1.00 0.00 C ATOM 646 O GLN B 10 -5.146 4.084 5.073 1.00 0.00 O ATOM 647 CB GLN B 10 -8.047 5.163 4.682 1.00 0.00 C ATOM 648 CG GLN B 10 -8.641 4.635 5.980 1.00 0.00 C ATOM 649 CD GLN B 10 -8.139 5.382 7.200 1.00 0.00 C ATOM 650 OE1 GLN B 10 -7.281 4.891 7.933 1.00 0.00 O ATOM 651 NE2 GLN B 10 -8.673 6.577 7.423 1.00 0.00 N ATOM 0 H GLN B 10 -9.118 3.244 3.562 1.00 0.00 H new ATOM 0 HA GLN B 10 -6.728 4.611 3.075 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -7.402 6.012 4.908 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -8.853 5.535 4.049 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -9.727 4.710 5.935 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -8.399 3.577 6.082 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -9.382 6.945 6.789 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -8.374 7.127 8.229 1.00 0.00 H new ATOM 660 N ALA B 11 -6.467 2.275 5.284 1.00 0.00 N ATOM 661 CA ALA B 11 -5.541 1.571 6.163 1.00 0.00 C ATOM 662 C ALA B 11 -4.503 0.772 5.376 1.00 0.00 C ATOM 663 O ALA B 11 -3.743 -0.004 5.954 1.00 0.00 O ATOM 664 CB ALA B 11 -6.309 0.653 7.102 1.00 0.00 C ATOM 0 H ALA B 11 -7.324 1.763 5.076 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.005 2.320 6.746 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.609 0.132 7.755 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -6.997 1.244 7.707 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.872 -0.075 6.519 1.00 0.00 H new ATOM 670 N LEU B 12 -4.467 0.963 4.058 1.00 0.00 N ATOM 671 CA LEU B 12 -3.511 0.251 3.215 1.00 0.00 C ATOM 672 C LEU B 12 -2.609 1.234 2.474 1.00 0.00 C ATOM 673 O LEU B 12 -1.385 1.099 2.483 1.00 0.00 O ATOM 674 CB LEU B 12 -4.236 -0.643 2.201 1.00 0.00 C ATOM 675 CG LEU B 12 -5.597 -1.183 2.652 1.00 0.00 C ATOM 676 CD1 LEU B 12 -6.459 -1.526 1.447 1.00 0.00 C ATOM 677 CD2 LEU B 12 -5.421 -2.403 3.543 1.00 0.00 C ATOM 0 H LEU B 12 -5.084 1.600 3.555 1.00 0.00 H new ATOM 0 HA LEU B 12 -2.899 -0.375 3.864 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -4.376 -0.078 1.280 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -3.591 -1.488 1.961 1.00 0.00 H new ATOM 0 HG LEU B 12 -6.100 -0.406 3.228 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -7.422 -1.908 1.786 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -6.615 -0.631 0.845 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -5.958 -2.285 0.846 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -6.399 -2.771 3.853 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -4.897 -3.184 2.992 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -4.841 -2.129 4.424 1.00 0.00 H new ATOM 689 N LYS B 13 -3.227 2.217 1.829 1.00 0.00 N ATOM 690 CA LYS B 13 -2.490 3.225 1.072 1.00 0.00 C ATOM 691 C LYS B 13 -1.864 4.270 1.993 1.00 0.00 C ATOM 692 O LYS B 13 -0.922 4.962 1.606 1.00 0.00 O ATOM 693 CB LYS B 13 -3.410 3.908 0.060 1.00 0.00 C ATOM 694 CG LYS B 13 -4.677 4.483 0.673 1.00 0.00 C ATOM 695 CD LYS B 13 -4.503 5.951 1.019 1.00 0.00 C ATOM 696 CE LYS B 13 -5.652 6.793 0.489 1.00 0.00 C ATOM 697 NZ LYS B 13 -5.292 8.235 0.401 1.00 0.00 N ATOM 0 H LYS B 13 -4.240 2.338 1.815 1.00 0.00 H new ATOM 0 HA LYS B 13 -1.685 2.716 0.541 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -2.860 4.709 -0.434 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -3.685 3.188 -0.711 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.506 4.367 -0.025 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -4.936 3.923 1.572 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.437 6.065 2.101 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -3.563 6.314 0.603 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -5.942 6.431 -0.497 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -6.519 6.675 1.140 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -6.103 8.774 0.035 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -5.040 8.588 1.346 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -4.481 8.352 -0.240 1.00 0.00 H new ATOM 711 N ALA B 14 -2.390 4.383 3.209 1.00 0.00 N ATOM 712 CA ALA B 14 -1.875 5.348 4.174 1.00 0.00 C ATOM 713 C ALA B 14 -0.386 5.143 4.424 1.00 0.00 C ATOM 714 O ALA B 14 0.405 6.083 4.336 1.00 0.00 O ATOM 715 CB ALA B 14 -2.651 5.254 5.480 1.00 0.00 C ATOM 0 H ALA B 14 -3.170 3.820 3.548 1.00 0.00 H new ATOM 0 HA ALA B 14 -2.008 6.345 3.755 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.256 5.980 6.191 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.704 5.465 5.294 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.549 4.250 5.892 1.00 0.00 H new ATOM 721 N ARG B 15 -0.007 3.909 4.740 1.00 0.00 N ATOM 722 CA ARG B 15 1.389 3.582 5.005 1.00 0.00 C ATOM 723 C ARG B 15 2.107 3.166 3.726 1.00 0.00 C ATOM 724 O ARG B 15 3.295 3.437 3.553 1.00 0.00 O ATOM 725 CB ARG B 15 1.483 2.462 6.042 1.00 0.00 C ATOM 726 CG ARG B 15 2.884 2.263 6.600 1.00 0.00 C ATOM 727 CD ARG B 15 3.344 3.471 7.403 1.00 0.00 C ATOM 728 NE ARG B 15 3.346 3.206 8.840 1.00 0.00 N ATOM 729 CZ ARG B 15 2.299 3.411 9.638 1.00 0.00 C ATOM 730 NH1 ARG B 15 1.162 3.894 9.149 1.00 0.00 N ATOM 731 NH2 ARG B 15 2.389 3.135 10.932 1.00 0.00 N ATOM 0 H ARG B 15 -0.647 3.119 4.819 1.00 0.00 H new ATOM 0 HA ARG B 15 1.875 4.475 5.397 1.00 0.00 H new ATOM 0 HB2 ARG B 15 0.802 2.682 6.864 1.00 0.00 H new ATOM 0 HB3 ARG B 15 1.146 1.530 5.589 1.00 0.00 H new ATOM 0 HG2 ARG B 15 2.901 1.376 7.234 1.00 0.00 H new ATOM 0 HG3 ARG B 15 3.580 2.083 5.781 1.00 0.00 H new ATOM 0 HD2 ARG B 15 4.347 3.756 7.086 1.00 0.00 H new ATOM 0 HD3 ARG B 15 2.690 4.317 7.191 1.00 0.00 H new ATOM 0 HE ARG B 15 4.202 2.841 9.258 1.00 0.00 H new ATOM 0 HH11 ARG B 15 1.086 4.111 8.155 1.00 0.00 H new ATOM 0 HH12 ARG B 15 0.365 4.048 9.767 1.00 0.00 H new ATOM 0 HH21 ARG B 15 3.259 2.766 11.315 1.00 0.00 H new ATOM 0 HH22 ARG B 15 1.588 3.292 11.544 1.00 0.00 H new ATOM 745 N ASN B 16 1.380 2.504 2.833 1.00 0.00 N ATOM 746 CA ASN B 16 1.948 2.047 1.571 1.00 0.00 C ATOM 747 C ASN B 16 2.405 3.227 0.717 1.00 0.00 C ATOM 748 O ASN B 16 3.458 3.172 0.083 1.00 0.00 O ATOM 749 CB ASN B 16 0.924 1.203 0.807 1.00 0.00 C ATOM 750 CG ASN B 16 1.387 0.835 -0.591 1.00 0.00 C ATOM 751 OD1 ASN B 16 2.532 1.090 -0.965 1.00 0.00 O ATOM 752 ND2 ASN B 16 0.496 0.235 -1.371 1.00 0.00 N ATOM 0 H ASN B 16 0.395 2.272 2.960 1.00 0.00 H new ATOM 0 HA ASN B 16 2.820 1.432 1.792 1.00 0.00 H new ATOM 0 HB2 ASN B 16 0.721 0.291 1.369 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -0.015 1.752 0.740 1.00 0.00 H new ATOM 0 HD21 ASN B 16 0.750 -0.034 -2.322 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.442 0.043 -1.020 1.00 0.00 H new ATOM 759 N TYR B 17 1.610 4.293 0.703 1.00 0.00 N ATOM 760 CA TYR B 17 1.943 5.480 -0.077 1.00 0.00 C ATOM 761 C TYR B 17 3.351 5.967 0.252 1.00 0.00 C ATOM 762 O TYR B 17 4.054 6.496 -0.610 1.00 0.00 O ATOM 763 CB TYR B 17 0.931 6.597 0.187 1.00 0.00 C ATOM 764 CG TYR B 17 1.248 7.884 -0.543 1.00 0.00 C ATOM 765 CD1 TYR B 17 0.795 8.103 -1.837 1.00 0.00 C ATOM 766 CD2 TYR B 17 2.007 8.879 0.064 1.00 0.00 C ATOM 767 CE1 TYR B 17 1.087 9.275 -2.508 1.00 0.00 C ATOM 768 CE2 TYR B 17 2.302 10.054 -0.600 1.00 0.00 C ATOM 769 CZ TYR B 17 1.841 10.247 -1.884 1.00 0.00 C ATOM 770 OH TYR B 17 2.134 11.417 -2.548 1.00 0.00 O ATOM 0 H TYR B 17 0.734 4.359 1.221 1.00 0.00 H new ATOM 0 HA TYR B 17 1.905 5.211 -1.133 1.00 0.00 H new ATOM 0 HB2 TYR B 17 -0.061 6.255 -0.109 1.00 0.00 H new ATOM 0 HB3 TYR B 17 0.893 6.796 1.258 1.00 0.00 H new ATOM 0 HD1 TYR B 17 0.204 7.344 -2.328 1.00 0.00 H new ATOM 0 HD2 TYR B 17 2.371 8.731 1.070 1.00 0.00 H new ATOM 0 HE1 TYR B 17 0.727 9.429 -3.515 1.00 0.00 H new ATOM 0 HE2 TYR B 17 2.891 10.818 -0.115 1.00 0.00 H new ATOM 0 HH TYR B 17 2.672 11.996 -1.969 1.00 0.00 H new ATOM 780 N ALA B 18 3.756 5.783 1.503 1.00 0.00 N ATOM 781 CA ALA B 18 5.079 6.201 1.946 1.00 0.00 C ATOM 782 C ALA B 18 6.154 5.245 1.443 1.00 0.00 C ATOM 783 O ALA B 18 7.185 5.675 0.926 1.00 0.00 O ATOM 784 CB ALA B 18 5.123 6.298 3.464 1.00 0.00 C ATOM 0 H ALA B 18 3.186 5.347 2.228 1.00 0.00 H new ATOM 0 HA ALA B 18 5.281 7.186 1.525 1.00 0.00 H new ATOM 0 HB1 ALA B 18 6.118 6.611 3.780 1.00 0.00 H new ATOM 0 HB2 ALA B 18 4.388 7.028 3.803 1.00 0.00 H new ATOM 0 HB3 ALA B 18 4.895 5.324 3.898 1.00 0.00 H new ATOM 790 N LEU B 19 5.909 3.947 1.591 1.00 0.00 N ATOM 791 CA LEU B 19 6.867 2.945 1.140 1.00 0.00 C ATOM 792 C LEU B 19 6.991 2.983 -0.377 1.00 0.00 C ATOM 793 O LEU B 19 8.085 3.114 -0.915 1.00 0.00 O ATOM 794 CB LEU B 19 6.457 1.538 1.588 1.00 0.00 C ATOM 795 CG LEU B 19 5.665 1.464 2.897 1.00 0.00 C ATOM 796 CD1 LEU B 19 5.501 0.019 3.337 1.00 0.00 C ATOM 797 CD2 LEU B 19 6.352 2.279 3.984 1.00 0.00 C ATOM 0 H LEU B 19 5.063 3.567 2.016 1.00 0.00 H new ATOM 0 HA LEU B 19 7.831 3.180 1.591 1.00 0.00 H new ATOM 0 HB2 LEU B 19 5.860 1.084 0.797 1.00 0.00 H new ATOM 0 HB3 LEU B 19 7.358 0.933 1.695 1.00 0.00 H new ATOM 0 HG LEU B 19 4.675 1.887 2.726 1.00 0.00 H new ATOM 0 HD11 LEU B 19 4.936 -0.016 4.269 1.00 0.00 H new ATOM 0 HD12 LEU B 19 4.966 -0.537 2.567 1.00 0.00 H new ATOM 0 HD13 LEU B 19 6.483 -0.428 3.491 1.00 0.00 H new ATOM 0 HD21 LEU B 19 5.775 2.215 4.907 1.00 0.00 H new ATOM 0 HD22 LEU B 19 7.354 1.886 4.155 1.00 0.00 H new ATOM 0 HD23 LEU B 19 6.419 3.321 3.670 1.00 0.00 H new ATOM 809 N LYS B 20 5.855 2.876 -1.061 1.00 0.00 N ATOM 810 CA LYS B 20 5.825 2.903 -2.523 1.00 0.00 C ATOM 811 C LYS B 20 6.709 4.018 -3.077 1.00 0.00 C ATOM 812 O LYS B 20 7.232 3.916 -4.187 1.00 0.00 O ATOM 813 CB LYS B 20 4.389 3.092 -3.014 1.00 0.00 C ATOM 814 CG LYS B 20 4.036 2.224 -4.210 1.00 0.00 C ATOM 815 CD LYS B 20 2.930 2.849 -5.045 1.00 0.00 C ATOM 816 CE LYS B 20 2.249 1.817 -5.931 1.00 0.00 C ATOM 817 NZ LYS B 20 1.954 2.357 -7.286 1.00 0.00 N ATOM 0 H LYS B 20 4.939 2.769 -0.625 1.00 0.00 H new ATOM 0 HA LYS B 20 6.212 1.950 -2.883 1.00 0.00 H new ATOM 0 HB2 LYS B 20 3.702 2.868 -2.198 1.00 0.00 H new ATOM 0 HB3 LYS B 20 4.239 4.139 -3.278 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.922 2.077 -4.828 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.721 1.239 -3.866 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.192 3.309 -4.388 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.345 3.644 -5.664 1.00 0.00 H new ATOM 0 HE2 LYS B 20 2.888 0.938 -6.022 1.00 0.00 H new ATOM 0 HE3 LYS B 20 1.322 1.490 -5.461 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 1.490 1.623 -7.859 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 1.324 3.180 -7.202 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 2.841 2.645 -7.745 1.00 0.00 H new ATOM 831 N GLN B 21 6.864 5.083 -2.301 1.00 0.00 N ATOM 832 CA GLN B 21 7.673 6.221 -2.715 1.00 0.00 C ATOM 833 C GLN B 21 9.158 5.988 -2.428 1.00 0.00 C ATOM 834 O GLN B 21 10.015 6.324 -3.246 1.00 0.00 O ATOM 835 CB GLN B 21 7.190 7.490 -2.006 1.00 0.00 C ATOM 836 CG GLN B 21 8.060 8.711 -2.268 1.00 0.00 C ATOM 837 CD GLN B 21 7.247 9.932 -2.651 1.00 0.00 C ATOM 838 OE1 GLN B 21 6.946 10.149 -3.826 1.00 0.00 O ATOM 839 NE2 GLN B 21 6.887 10.739 -1.659 1.00 0.00 N ATOM 0 H GLN B 21 6.439 5.182 -1.379 1.00 0.00 H new ATOM 0 HA GLN B 21 7.558 6.342 -3.792 1.00 0.00 H new ATOM 0 HB2 GLN B 21 6.171 7.707 -2.325 1.00 0.00 H new ATOM 0 HB3 GLN B 21 7.155 7.304 -0.933 1.00 0.00 H new ATOM 0 HG2 GLN B 21 8.646 8.934 -1.376 1.00 0.00 H new ATOM 0 HG3 GLN B 21 8.767 8.485 -3.066 1.00 0.00 H new ATOM 0 HE21 GLN B 21 7.158 10.521 -0.700 1.00 0.00 H new ATOM 0 HE22 GLN B 21 6.339 11.577 -1.856 1.00 0.00 H new ATOM 848 N LYS B 22 9.458 5.428 -1.260 1.00 0.00 N ATOM 849 CA LYS B 22 10.842 5.168 -0.866 1.00 0.00 C ATOM 850 C LYS B 22 11.318 3.782 -1.303 1.00 0.00 C ATOM 851 O LYS B 22 12.515 3.498 -1.276 1.00 0.00 O ATOM 852 CB LYS B 22 10.991 5.309 0.650 1.00 0.00 C ATOM 853 CG LYS B 22 10.043 4.417 1.434 1.00 0.00 C ATOM 854 CD LYS B 22 10.798 3.407 2.286 1.00 0.00 C ATOM 855 CE LYS B 22 11.686 4.094 3.311 1.00 0.00 C ATOM 856 NZ LYS B 22 10.984 4.298 4.608 1.00 0.00 N ATOM 0 H LYS B 22 8.763 5.145 -0.569 1.00 0.00 H new ATOM 0 HA LYS B 22 11.465 5.906 -1.371 1.00 0.00 H new ATOM 0 HB2 LYS B 22 12.017 5.072 0.931 1.00 0.00 H new ATOM 0 HB3 LYS B 22 10.816 6.348 0.930 1.00 0.00 H new ATOM 0 HG2 LYS B 22 9.410 5.032 2.074 1.00 0.00 H new ATOM 0 HG3 LYS B 22 9.384 3.891 0.744 1.00 0.00 H new ATOM 0 HD2 LYS B 22 10.087 2.757 2.797 1.00 0.00 H new ATOM 0 HD3 LYS B 22 11.407 2.771 1.644 1.00 0.00 H new ATOM 0 HE2 LYS B 22 12.582 3.495 3.474 1.00 0.00 H new ATOM 0 HE3 LYS B 22 12.013 5.057 2.920 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 11.624 4.769 5.279 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 10.143 4.891 4.458 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 10.694 3.377 4.995 1.00 0.00 H new ATOM 870 N VAL B 23 10.385 2.918 -1.695 1.00 0.00 N ATOM 871 CA VAL B 23 10.728 1.563 -2.123 1.00 0.00 C ATOM 872 C VAL B 23 11.883 1.579 -3.124 1.00 0.00 C ATOM 873 O VAL B 23 12.869 0.861 -2.957 1.00 0.00 O ATOM 874 CB VAL B 23 9.508 0.841 -2.745 1.00 0.00 C ATOM 875 CG1 VAL B 23 9.933 -0.437 -3.460 1.00 0.00 C ATOM 876 CG2 VAL B 23 8.472 0.532 -1.672 1.00 0.00 C ATOM 0 H VAL B 23 9.388 3.131 -1.725 1.00 0.00 H new ATOM 0 HA VAL B 23 11.039 1.015 -1.234 1.00 0.00 H new ATOM 0 HB VAL B 23 9.060 1.506 -3.483 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.056 -0.924 -3.887 1.00 0.00 H new ATOM 0 HG12 VAL B 23 10.636 -0.192 -4.256 1.00 0.00 H new ATOM 0 HG13 VAL B 23 10.411 -1.110 -2.748 1.00 0.00 H new ATOM 0 HG21 VAL B 23 7.620 0.024 -2.124 1.00 0.00 H new ATOM 0 HG22 VAL B 23 8.916 -0.111 -0.912 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.138 1.461 -1.211 1.00 0.00 H new ATOM 886 N GLN B 24 11.758 2.404 -4.158 1.00 0.00 N ATOM 887 CA GLN B 24 12.798 2.512 -5.174 1.00 0.00 C ATOM 888 C GLN B 24 14.030 3.208 -4.607 1.00 0.00 C ATOM 889 O GLN B 24 15.159 2.899 -4.987 1.00 0.00 O ATOM 890 CB GLN B 24 12.283 3.275 -6.395 1.00 0.00 C ATOM 891 CG GLN B 24 10.861 2.911 -6.790 1.00 0.00 C ATOM 892 CD GLN B 24 10.484 3.431 -8.163 1.00 0.00 C ATOM 893 OE1 GLN B 24 9.474 4.116 -8.325 1.00 0.00 O ATOM 894 NE2 GLN B 24 11.297 3.108 -9.162 1.00 0.00 N ATOM 0 H GLN B 24 10.949 3.006 -4.314 1.00 0.00 H new ATOM 0 HA GLN B 24 13.075 1.504 -5.483 1.00 0.00 H new ATOM 0 HB2 GLN B 24 12.331 4.345 -6.190 1.00 0.00 H new ATOM 0 HB3 GLN B 24 12.945 3.082 -7.239 1.00 0.00 H new ATOM 0 HG2 GLN B 24 10.750 1.827 -6.774 1.00 0.00 H new ATOM 0 HG3 GLN B 24 10.169 3.314 -6.051 1.00 0.00 H new ATOM 0 HE21 GLN B 24 12.124 2.538 -8.983 1.00 0.00 H new ATOM 0 HE22 GLN B 24 11.095 3.430 -10.109 1.00 0.00 H new ATOM 903 N ALA B 25 13.806 4.144 -3.692 1.00 0.00 N ATOM 904 CA ALA B 25 14.900 4.877 -3.068 1.00 0.00 C ATOM 905 C ALA B 25 15.809 3.933 -2.289 1.00 0.00 C ATOM 906 O ALA B 25 17.007 4.180 -2.152 1.00 0.00 O ATOM 907 CB ALA B 25 14.355 5.965 -2.154 1.00 0.00 C ATOM 0 H ALA B 25 12.878 4.413 -3.366 1.00 0.00 H new ATOM 0 HA ALA B 25 15.490 5.346 -3.855 1.00 0.00 H new ATOM 0 HB1 ALA B 25 15.184 6.504 -1.695 1.00 0.00 H new ATOM 0 HB2 ALA B 25 13.749 6.659 -2.736 1.00 0.00 H new ATOM 0 HB3 ALA B 25 13.741 5.512 -1.375 1.00 0.00 H new ATOM 913 N LEU B 26 15.229 2.849 -1.782 1.00 0.00 N ATOM 914 CA LEU B 26 15.983 1.863 -1.018 1.00 0.00 C ATOM 915 C LEU B 26 16.922 1.076 -1.928 1.00 0.00 C ATOM 916 O LEU B 26 18.141 1.119 -1.764 1.00 0.00 O ATOM 917 CB LEU B 26 15.029 0.906 -0.299 1.00 0.00 C ATOM 918 CG LEU B 26 14.130 1.554 0.755 1.00 0.00 C ATOM 919 CD1 LEU B 26 13.067 0.574 1.222 1.00 0.00 C ATOM 920 CD2 LEU B 26 14.959 2.047 1.932 1.00 0.00 C ATOM 0 H LEU B 26 14.238 2.632 -1.887 1.00 0.00 H new ATOM 0 HA LEU B 26 16.582 2.392 -0.277 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.398 0.420 -1.043 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.617 0.123 0.180 1.00 0.00 H new ATOM 0 HG LEU B 26 13.631 2.412 0.304 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.436 1.051 1.972 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.455 0.270 0.373 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.546 -0.303 1.657 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.303 2.505 2.672 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.485 1.206 2.384 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.683 2.783 1.584 1.00 0.00 H new ATOM 932 N ARG B 27 16.345 0.357 -2.886 1.00 0.00 N ATOM 933 CA ARG B 27 17.129 -0.442 -3.823 1.00 0.00 C ATOM 934 C ARG B 27 18.186 0.407 -4.524 1.00 0.00 C ATOM 935 O ARG B 27 19.271 -0.079 -4.846 1.00 0.00 O ATOM 936 CB ARG B 27 16.216 -1.099 -4.864 1.00 0.00 C ATOM 937 CG ARG B 27 15.160 -0.167 -5.437 1.00 0.00 C ATOM 938 CD ARG B 27 13.802 -0.847 -5.519 1.00 0.00 C ATOM 939 NE ARG B 27 13.073 -0.470 -6.728 1.00 0.00 N ATOM 940 CZ ARG B 27 11.850 -0.905 -7.020 1.00 0.00 C ATOM 941 NH1 ARG B 27 11.217 -1.731 -6.198 1.00 0.00 N ATOM 942 NH2 ARG B 27 11.257 -0.511 -8.140 1.00 0.00 N ATOM 0 H ARG B 27 15.337 0.311 -3.034 1.00 0.00 H new ATOM 0 HA ARG B 27 17.636 -1.219 -3.251 1.00 0.00 H new ATOM 0 HB2 ARG B 27 16.829 -1.482 -5.680 1.00 0.00 H new ATOM 0 HB3 ARG B 27 15.720 -1.956 -4.408 1.00 0.00 H new ATOM 0 HG2 ARG B 27 15.084 0.725 -4.815 1.00 0.00 H new ATOM 0 HG3 ARG B 27 15.464 0.162 -6.431 1.00 0.00 H new ATOM 0 HD2 ARG B 27 13.936 -1.929 -5.499 1.00 0.00 H new ATOM 0 HD3 ARG B 27 13.211 -0.583 -4.642 1.00 0.00 H new ATOM 0 HE ARG B 27 13.528 0.163 -7.386 1.00 0.00 H new ATOM 0 HH11 ARG B 27 11.668 -2.037 -5.336 1.00 0.00 H new ATOM 0 HH12 ARG B 27 10.280 -2.060 -6.428 1.00 0.00 H new ATOM 0 HH21 ARG B 27 11.739 0.125 -8.776 1.00 0.00 H new ATOM 0 HH22 ARG B 27 10.319 -0.844 -8.365 1.00 0.00 H new ATOM 956 N HIS B 28 17.865 1.676 -4.755 1.00 0.00 N ATOM 957 CA HIS B 28 18.792 2.588 -5.418 1.00 0.00 C ATOM 958 C HIS B 28 19.984 2.899 -4.521 1.00 0.00 C ATOM 959 O HIS B 28 21.092 3.133 -5.003 1.00 0.00 O ATOM 960 CB HIS B 28 18.077 3.883 -5.805 1.00 0.00 C ATOM 961 CG HIS B 28 18.565 4.473 -7.092 1.00 0.00 C ATOM 962 ND1 HIS B 28 17.753 4.738 -8.172 1.00 0.00 N ATOM 963 CD2 HIS B 28 19.816 4.853 -7.461 1.00 0.00 C ATOM 964 CE1 HIS B 28 18.517 5.256 -9.143 1.00 0.00 C ATOM 965 NE2 HIS B 28 19.776 5.347 -8.762 1.00 0.00 N ATOM 0 H HIS B 28 16.973 2.096 -4.494 1.00 0.00 H new ATOM 0 HA HIS B 28 19.159 2.100 -6.321 1.00 0.00 H new ATOM 0 HB2 HIS B 28 17.008 3.688 -5.886 1.00 0.00 H new ATOM 0 HB3 HIS B 28 18.208 4.614 -5.007 1.00 0.00 H new ATOM 0 HD2 HIS B 28 20.700 4.783 -6.844 1.00 0.00 H new ATOM 0 HE1 HIS B 28 18.149 5.560 -10.112 1.00 0.00 H new ATOM 0 HE2 HIS B 28 20.559 5.706 -9.308 1.00 0.00 H new ATOM 973 N LYS B 29 19.751 2.902 -3.212 1.00 0.00 N ATOM 974 CA LYS B 29 20.807 3.185 -2.247 1.00 0.00 C ATOM 975 C LYS B 29 21.679 1.954 -2.018 1.00 0.00 C ATOM 976 O LYS B 29 21.304 1.045 -1.277 1.00 0.00 O ATOM 977 CB LYS B 29 20.203 3.656 -0.921 1.00 0.00 C ATOM 978 CG LYS B 29 20.783 4.969 -0.420 1.00 0.00 C ATOM 979 CD LYS B 29 20.909 4.980 1.094 1.00 0.00 C ATOM 980 CE LYS B 29 19.763 5.740 1.743 1.00 0.00 C ATOM 981 NZ LYS B 29 20.159 7.125 2.122 1.00 0.00 N ATOM 0 H LYS B 29 18.840 2.711 -2.795 1.00 0.00 H new ATOM 0 HA LYS B 29 21.434 3.979 -2.653 1.00 0.00 H new ATOM 0 HB2 LYS B 29 19.125 3.767 -1.041 1.00 0.00 H new ATOM 0 HB3 LYS B 29 20.362 2.887 -0.165 1.00 0.00 H new ATOM 0 HG2 LYS B 29 21.763 5.130 -0.869 1.00 0.00 H new ATOM 0 HG3 LYS B 29 20.147 5.794 -0.739 1.00 0.00 H new ATOM 0 HD2 LYS B 29 20.925 3.956 1.466 1.00 0.00 H new ATOM 0 HD3 LYS B 29 21.857 5.437 1.378 1.00 0.00 H new ATOM 0 HE2 LYS B 29 18.918 5.779 1.055 1.00 0.00 H new ATOM 0 HE3 LYS B 29 19.427 5.203 2.630 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 19.350 7.609 2.561 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 20.949 7.088 2.798 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 20.455 7.646 1.272 1.00 0.00 H new ATOM 995 N GLY B 30 22.843 1.932 -2.658 1.00 0.00 N ATOM 996 CA GLY B 30 23.749 0.808 -2.510 1.00 0.00 C ATOM 997 C GLY B 30 25.105 1.069 -3.136 1.00 0.00 C ATOM 998 O GLY B 30 25.253 1.017 -4.356 1.00 0.00 O ATOM 0 H GLY B 30 23.175 2.672 -3.276 1.00 0.00 H new ATOM 0 HA2 GLY B 30 23.878 0.587 -1.451 1.00 0.00 H new ATOM 0 HA3 GLY B 30 23.305 -0.075 -2.968 1.00 0.00 H new HETATM 1002 N NH2 B 31 26.100 1.349 -2.302 1.00 0.00 N TER 1005 NH2 B 31