USER MOD reduce.3.24.130724 H: found=0, std=0, add=507, rem=0, adj=5 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 Set 1.1: B 3 GLN : amide:sc= -0.0316 K(o=-0.032,f=-1.6) USER MOD Set 1.2: B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.3: B 7 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.653) USER MOD Single : A 4 GLN : amide:sc= -0.257 X(o=-0.26,f=-0.66) USER MOD Single : A 7 LYS NZ :NH3+ -144:sc= -0.0742 (180deg=-0.337) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 16 ASN : amide:sc= -3.5! C(o=-3.5!,f=-3.9!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 21 GLN : amide:sc= -0.151 X(o=-0.15,f=-0.21) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 HIS : no HD1:sc= -0.186 X(o=-0.19,f=-0.0077) 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= -5.93! C(o=-5.9!,f=-12!) 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=-0.0034) USER MOD Single : B 22 LYS NZ :NH3+ -142:sc= 0.0114 (180deg=0) USER MOD Single : B 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 28 HIS : no HD1:sc= -0.961 K(o=-0.96,f=-2.3!) USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -22.147 4.129 -3.603 1.00 0.00 C HETATM 2 O ACE A 0 -22.553 3.100 -4.144 1.00 0.00 O HETATM 3 CH3 ACE A 0 -23.094 5.013 -2.798 1.00 0.00 C HETATM 0 H1 ACE A 0 -22.740 5.084 -1.770 1.00 0.00 H new HETATM 0 H2 ACE A 0 -23.126 6.009 -3.240 1.00 0.00 H new HETATM 0 H3 ACE A 0 -24.094 4.579 -2.808 1.00 0.00 H new ATOM 7 N GLU A 1 -20.885 4.538 -3.679 1.00 0.00 N ATOM 8 CA GLU A 1 -19.881 3.784 -4.418 1.00 0.00 C ATOM 9 C GLU A 1 -19.390 2.589 -3.607 1.00 0.00 C ATOM 10 O GLU A 1 -18.564 2.736 -2.706 1.00 0.00 O ATOM 11 CB GLU A 1 -18.699 4.684 -4.783 1.00 0.00 C ATOM 12 CG GLU A 1 -19.112 6.021 -5.378 1.00 0.00 C ATOM 13 CD GLU A 1 -19.230 5.975 -6.889 1.00 0.00 C ATOM 14 OE1 GLU A 1 -20.332 5.667 -7.389 1.00 0.00 O ATOM 15 OE2 GLU A 1 -18.220 6.247 -7.571 1.00 0.00 O ATOM 0 H GLU A 1 -20.534 5.388 -3.237 1.00 0.00 H new ATOM 0 HA GLU A 1 -20.345 3.415 -5.333 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -18.100 4.863 -3.890 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -18.061 4.161 -5.495 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -20.068 6.324 -4.952 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -18.382 6.780 -5.097 1.00 0.00 H new ATOM 22 N VAL A 2 -19.904 1.408 -3.932 1.00 0.00 N ATOM 23 CA VAL A 2 -19.519 0.188 -3.233 1.00 0.00 C ATOM 24 C VAL A 2 -18.320 -0.474 -3.904 1.00 0.00 C ATOM 25 O VAL A 2 -17.232 -0.535 -3.331 1.00 0.00 O ATOM 26 CB VAL A 2 -20.684 -0.820 -3.176 1.00 0.00 C ATOM 27 CG1 VAL A 2 -20.310 -2.026 -2.327 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.943 -0.154 -2.644 1.00 0.00 C ATOM 0 H VAL A 2 -20.589 1.270 -4.675 1.00 0.00 H new ATOM 0 HA VAL A 2 -19.250 0.477 -2.217 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.886 -1.168 -4.189 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -21.146 -2.725 -2.300 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -19.439 -2.519 -2.759 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -20.077 -1.699 -1.314 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -22.754 -0.882 -2.611 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -21.757 0.227 -1.640 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -22.223 0.671 -3.299 1.00 0.00 H new ATOM 38 N ALA A 3 -18.527 -0.970 -5.121 1.00 0.00 N ATOM 39 CA ALA A 3 -17.463 -1.628 -5.871 1.00 0.00 C ATOM 40 C ALA A 3 -16.215 -0.755 -5.945 1.00 0.00 C ATOM 41 O ALA A 3 -15.094 -1.260 -6.019 1.00 0.00 O ATOM 42 CB ALA A 3 -17.945 -1.978 -7.271 1.00 0.00 C ATOM 0 H ALA A 3 -19.422 -0.928 -5.608 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.200 -2.546 -5.345 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.141 -2.469 -7.820 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -18.801 -2.649 -7.204 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -18.238 -1.067 -7.793 1.00 0.00 H new ATOM 48 N GLN A 4 -16.416 0.558 -5.921 1.00 0.00 N ATOM 49 CA GLN A 4 -15.307 1.503 -5.983 1.00 0.00 C ATOM 50 C GLN A 4 -14.407 1.374 -4.757 1.00 0.00 C ATOM 51 O GLN A 4 -13.240 1.759 -4.791 1.00 0.00 O ATOM 52 CB GLN A 4 -15.837 2.935 -6.093 1.00 0.00 C ATOM 53 CG GLN A 4 -15.042 3.806 -7.051 1.00 0.00 C ATOM 54 CD GLN A 4 -15.135 3.328 -8.488 1.00 0.00 C ATOM 55 OE1 GLN A 4 -14.317 2.530 -8.944 1.00 0.00 O ATOM 56 NE2 GLN A 4 -16.138 3.816 -9.210 1.00 0.00 N ATOM 0 H GLN A 4 -17.337 0.992 -5.859 1.00 0.00 H new ATOM 0 HA GLN A 4 -14.715 1.271 -6.869 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -16.876 2.905 -6.420 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.827 3.394 -5.104 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -15.404 4.832 -6.989 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -13.997 3.818 -6.743 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -16.794 4.476 -8.792 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -16.252 3.531 -10.183 1.00 0.00 H new ATOM 65 N LEU A 5 -14.958 0.831 -3.674 1.00 0.00 N ATOM 66 CA LEU A 5 -14.201 0.655 -2.439 1.00 0.00 C ATOM 67 C LEU A 5 -13.694 -0.778 -2.308 1.00 0.00 C ATOM 68 O LEU A 5 -12.554 -1.009 -1.907 1.00 0.00 O ATOM 69 CB LEU A 5 -15.070 1.011 -1.230 1.00 0.00 C ATOM 70 CG LEU A 5 -15.859 2.314 -1.359 1.00 0.00 C ATOM 71 CD1 LEU A 5 -17.072 2.294 -0.440 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.971 3.508 -1.046 1.00 0.00 C ATOM 0 H LEU A 5 -15.924 0.506 -3.627 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.341 1.324 -2.472 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.772 0.196 -1.054 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.431 1.077 -0.350 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.208 2.406 -2.388 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.623 3.229 -0.544 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.719 1.460 -0.710 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.744 2.179 0.593 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.549 4.427 -1.143 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.593 3.423 -0.027 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.133 3.531 -1.743 1.00 0.00 H new ATOM 84 N GLU A 6 -14.550 -1.738 -2.645 1.00 0.00 N ATOM 85 CA GLU A 6 -14.190 -3.150 -2.561 1.00 0.00 C ATOM 86 C GLU A 6 -12.952 -3.453 -3.400 1.00 0.00 C ATOM 87 O GLU A 6 -12.039 -4.144 -2.948 1.00 0.00 O ATOM 88 CB GLU A 6 -15.357 -4.024 -3.023 1.00 0.00 C ATOM 89 CG GLU A 6 -16.692 -3.636 -2.405 1.00 0.00 C ATOM 90 CD GLU A 6 -17.762 -4.689 -2.620 1.00 0.00 C ATOM 91 OE1 GLU A 6 -18.105 -4.955 -3.791 1.00 0.00 O ATOM 92 OE2 GLU A 6 -18.256 -5.247 -1.618 1.00 0.00 O ATOM 0 H GLU A 6 -15.498 -1.564 -2.979 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.963 -3.376 -1.519 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.438 -3.964 -4.108 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -15.141 -5.064 -2.777 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -16.559 -3.471 -1.336 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -17.026 -2.691 -2.834 1.00 0.00 H new ATOM 99 N LYS A 7 -12.927 -2.932 -4.622 1.00 0.00 N ATOM 100 CA LYS A 7 -11.801 -3.150 -5.523 1.00 0.00 C ATOM 101 C LYS A 7 -10.591 -2.327 -5.096 1.00 0.00 C ATOM 102 O LYS A 7 -9.448 -2.732 -5.303 1.00 0.00 O ATOM 103 CB LYS A 7 -12.190 -2.795 -6.960 1.00 0.00 C ATOM 104 CG LYS A 7 -13.559 -3.318 -7.367 1.00 0.00 C ATOM 105 CD LYS A 7 -13.465 -4.294 -8.528 1.00 0.00 C ATOM 106 CE LYS A 7 -12.881 -3.634 -9.767 1.00 0.00 C ATOM 107 NZ LYS A 7 -13.600 -2.377 -10.118 1.00 0.00 N ATOM 0 H LYS A 7 -13.673 -2.356 -5.011 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.535 -4.206 -5.476 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.176 -1.711 -7.074 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.440 -3.197 -7.641 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -14.029 -3.810 -6.515 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -14.200 -2.482 -7.646 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -12.845 -5.143 -8.241 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -14.456 -4.685 -8.756 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.827 -3.414 -9.599 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -12.932 -4.328 -10.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -13.649 -2.282 -11.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.563 -2.407 -9.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -13.090 -1.563 -9.720 1.00 0.00 H new ATOM 121 N GLU A 8 -10.849 -1.168 -4.498 1.00 0.00 N ATOM 122 CA GLU A 8 -9.778 -0.292 -4.043 1.00 0.00 C ATOM 123 C GLU A 8 -8.887 -0.998 -3.023 1.00 0.00 C ATOM 124 O GLU A 8 -7.721 -0.644 -2.855 1.00 0.00 O ATOM 125 CB GLU A 8 -10.355 0.984 -3.438 1.00 0.00 C ATOM 126 CG GLU A 8 -9.361 2.132 -3.379 1.00 0.00 C ATOM 127 CD GLU A 8 -9.955 3.388 -2.773 1.00 0.00 C ATOM 128 OE1 GLU A 8 -10.934 3.271 -2.007 1.00 0.00 O ATOM 129 OE2 GLU A 8 -9.442 4.488 -3.066 1.00 0.00 O ATOM 0 H GLU A 8 -11.789 -0.815 -4.318 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.168 -0.031 -4.908 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.221 1.294 -4.022 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.711 0.770 -2.430 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.493 1.826 -2.794 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.006 2.352 -4.386 1.00 0.00 H new ATOM 136 N VAL A 9 -9.442 -2.003 -2.351 1.00 0.00 N ATOM 137 CA VAL A 9 -8.692 -2.759 -1.354 1.00 0.00 C ATOM 138 C VAL A 9 -7.770 -3.769 -2.028 1.00 0.00 C ATOM 139 O VAL A 9 -6.553 -3.722 -1.857 1.00 0.00 O ATOM 140 CB VAL A 9 -9.635 -3.493 -0.377 1.00 0.00 C ATOM 141 CG1 VAL A 9 -8.848 -4.387 0.573 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.473 -2.493 0.401 1.00 0.00 C ATOM 0 H VAL A 9 -10.406 -2.312 -2.479 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.093 -2.046 -0.787 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.303 -4.127 -0.960 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.536 -4.893 1.251 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.293 -5.129 -0.001 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.151 -3.780 1.150 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.133 -3.026 1.086 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.817 -1.833 0.969 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.071 -1.902 -0.293 1.00 0.00 H new ATOM 152 N ALA A 10 -8.357 -4.679 -2.801 1.00 0.00 N ATOM 153 CA ALA A 10 -7.584 -5.693 -3.507 1.00 0.00 C ATOM 154 C ALA A 10 -6.473 -5.054 -4.335 1.00 0.00 C ATOM 155 O ALA A 10 -5.451 -5.680 -4.613 1.00 0.00 O ATOM 156 CB ALA A 10 -8.492 -6.529 -4.395 1.00 0.00 C ATOM 0 H ALA A 10 -9.364 -4.734 -2.953 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.123 -6.345 -2.765 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.900 -7.282 -4.915 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.247 -7.021 -3.782 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.981 -5.884 -5.125 1.00 0.00 H new ATOM 162 N GLN A 11 -6.682 -3.798 -4.720 1.00 0.00 N ATOM 163 CA GLN A 11 -5.702 -3.066 -5.513 1.00 0.00 C ATOM 164 C GLN A 11 -4.450 -2.773 -4.692 1.00 0.00 C ATOM 165 O GLN A 11 -3.330 -2.881 -5.192 1.00 0.00 O ATOM 166 CB GLN A 11 -6.309 -1.757 -6.024 1.00 0.00 C ATOM 167 CG GLN A 11 -5.361 -0.946 -6.892 1.00 0.00 C ATOM 168 CD GLN A 11 -5.467 -1.306 -8.362 1.00 0.00 C ATOM 169 OE1 GLN A 11 -6.510 -1.117 -8.985 1.00 0.00 O ATOM 170 NE2 GLN A 11 -4.381 -1.828 -8.922 1.00 0.00 N ATOM 0 H GLN A 11 -7.523 -3.266 -4.495 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.420 -3.686 -6.364 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.209 -1.982 -6.596 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.616 -1.151 -5.171 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.575 0.115 -6.765 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.337 -1.107 -6.555 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.537 -1.967 -8.366 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.391 -2.090 -9.908 1.00 0.00 H new ATOM 179 N LEU A 12 -4.646 -2.400 -3.430 1.00 0.00 N ATOM 180 CA LEU A 12 -3.529 -2.091 -2.546 1.00 0.00 C ATOM 181 C LEU A 12 -3.086 -3.323 -1.764 1.00 0.00 C ATOM 182 O LEU A 12 -1.896 -3.532 -1.543 1.00 0.00 O ATOM 183 CB LEU A 12 -3.912 -0.971 -1.577 1.00 0.00 C ATOM 184 CG LEU A 12 -4.519 0.270 -2.230 1.00 0.00 C ATOM 185 CD1 LEU A 12 -5.227 1.125 -1.191 1.00 0.00 C ATOM 186 CD2 LEU A 12 -3.443 1.076 -2.942 1.00 0.00 C ATOM 0 H LEU A 12 -5.565 -2.305 -2.999 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.695 -1.761 -3.166 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.624 -1.366 -0.852 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.023 -0.672 -1.021 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.253 -0.052 -2.969 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.653 2.005 -1.673 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.023 0.545 -0.724 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.513 1.439 -0.430 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.892 1.956 -3.402 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.686 1.389 -2.222 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.978 0.461 -3.713 1.00 0.00 H new ATOM 198 N GLU A 13 -4.048 -4.136 -1.345 1.00 0.00 N ATOM 199 CA GLU A 13 -3.746 -5.346 -0.586 1.00 0.00 C ATOM 200 C GLU A 13 -2.746 -6.229 -1.332 1.00 0.00 C ATOM 201 O GLU A 13 -2.032 -7.024 -0.721 1.00 0.00 O ATOM 202 CB GLU A 13 -5.030 -6.130 -0.303 1.00 0.00 C ATOM 203 CG GLU A 13 -5.613 -5.862 1.075 1.00 0.00 C ATOM 204 CD GLU A 13 -6.867 -6.669 1.346 1.00 0.00 C ATOM 205 OE1 GLU A 13 -7.472 -7.171 0.374 1.00 0.00 O ATOM 206 OE2 GLU A 13 -7.246 -6.798 2.529 1.00 0.00 O ATOM 0 H GLU A 13 -5.041 -3.981 -1.517 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.296 -5.046 0.360 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.774 -5.878 -1.059 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.824 -7.196 -0.401 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.865 -6.095 1.833 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.842 -4.800 1.168 1.00 0.00 H new ATOM 213 N ALA A 14 -2.700 -6.083 -2.653 1.00 0.00 N ATOM 214 CA ALA A 14 -1.786 -6.866 -3.475 1.00 0.00 C ATOM 215 C ALA A 14 -0.447 -6.154 -3.640 1.00 0.00 C ATOM 216 O ALA A 14 0.606 -6.791 -3.665 1.00 0.00 O ATOM 217 CB ALA A 14 -2.409 -7.146 -4.835 1.00 0.00 C ATOM 0 H ALA A 14 -3.284 -5.430 -3.176 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.603 -7.814 -2.969 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.716 -7.732 -5.439 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.336 -7.704 -4.703 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.622 -6.203 -5.339 1.00 0.00 H new ATOM 223 N GLU A 15 -0.496 -4.830 -3.755 1.00 0.00 N ATOM 224 CA GLU A 15 0.714 -4.032 -3.920 1.00 0.00 C ATOM 225 C GLU A 15 1.349 -3.717 -2.568 1.00 0.00 C ATOM 226 O GLU A 15 2.526 -3.996 -2.343 1.00 0.00 O ATOM 227 CB GLU A 15 0.395 -2.732 -4.660 1.00 0.00 C ATOM 228 CG GLU A 15 1.629 -1.929 -5.040 1.00 0.00 C ATOM 229 CD GLU A 15 2.282 -2.431 -6.313 1.00 0.00 C ATOM 230 OE1 GLU A 15 2.297 -3.661 -6.527 1.00 0.00 O ATOM 231 OE2 GLU A 15 2.778 -1.594 -7.096 1.00 0.00 O ATOM 0 H GLU A 15 -1.360 -4.288 -3.737 1.00 0.00 H new ATOM 0 HA GLU A 15 1.424 -4.613 -4.508 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.168 -2.967 -5.563 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.250 -2.116 -4.034 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.352 -0.882 -5.166 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.351 -1.972 -4.224 1.00 0.00 H new ATOM 238 N ASN A 16 0.560 -3.133 -1.671 1.00 0.00 N ATOM 239 CA ASN A 16 1.037 -2.778 -0.338 1.00 0.00 C ATOM 240 C ASN A 16 1.773 -3.946 0.314 1.00 0.00 C ATOM 241 O ASN A 16 2.718 -3.748 1.076 1.00 0.00 O ATOM 242 CB ASN A 16 -0.140 -2.342 0.540 1.00 0.00 C ATOM 243 CG ASN A 16 0.281 -2.015 1.961 1.00 0.00 C ATOM 244 OD1 ASN A 16 1.453 -1.751 2.228 1.00 0.00 O ATOM 245 ND2 ASN A 16 -0.677 -2.033 2.878 1.00 0.00 N ATOM 0 H ASN A 16 -0.417 -2.895 -1.844 1.00 0.00 H new ATOM 0 HA ASN A 16 1.739 -1.950 -0.438 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.615 -1.468 0.096 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.887 -3.135 0.560 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.456 -1.822 3.851 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.635 -2.257 2.610 1.00 0.00 H new ATOM 252 N TYR A 17 1.334 -5.163 0.009 1.00 0.00 N ATOM 253 CA TYR A 17 1.951 -6.362 0.566 1.00 0.00 C ATOM 254 C TYR A 17 3.212 -6.738 -0.209 1.00 0.00 C ATOM 255 O TYR A 17 4.232 -7.093 0.381 1.00 0.00 O ATOM 256 CB TYR A 17 0.957 -7.525 0.548 1.00 0.00 C ATOM 257 CG TYR A 17 1.549 -8.842 1.000 1.00 0.00 C ATOM 258 CD1 TYR A 17 2.272 -9.637 0.119 1.00 0.00 C ATOM 259 CD2 TYR A 17 1.385 -9.289 2.304 1.00 0.00 C ATOM 260 CE1 TYR A 17 2.816 -10.840 0.528 1.00 0.00 C ATOM 261 CE2 TYR A 17 1.926 -10.490 2.721 1.00 0.00 C ATOM 262 CZ TYR A 17 2.640 -11.263 1.829 1.00 0.00 C ATOM 263 OH TYR A 17 3.179 -12.460 2.240 1.00 0.00 O ATOM 0 H TYR A 17 0.553 -5.345 -0.621 1.00 0.00 H new ATOM 0 HA TYR A 17 2.234 -6.151 1.597 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.112 -7.278 1.190 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.566 -7.641 -0.463 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.411 -9.310 -0.901 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.825 -8.688 3.005 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.377 -11.446 -0.168 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.791 -10.822 3.740 1.00 0.00 H new ATOM 0 HH TYR A 17 2.964 -12.608 3.185 1.00 0.00 H new ATOM 273 N GLN A 18 3.131 -6.665 -1.533 1.00 0.00 N ATOM 274 CA GLN A 18 4.262 -7.004 -2.389 1.00 0.00 C ATOM 275 C GLN A 18 5.479 -6.140 -2.066 1.00 0.00 C ATOM 276 O GLN A 18 6.620 -6.565 -2.252 1.00 0.00 O ATOM 277 CB GLN A 18 3.878 -6.839 -3.862 1.00 0.00 C ATOM 278 CG GLN A 18 3.909 -8.140 -4.647 1.00 0.00 C ATOM 279 CD GLN A 18 4.859 -8.086 -5.828 1.00 0.00 C ATOM 280 OE1 GLN A 18 6.033 -7.748 -5.680 1.00 0.00 O ATOM 281 NE2 GLN A 18 4.354 -8.421 -7.010 1.00 0.00 N ATOM 0 H GLN A 18 2.293 -6.374 -2.037 1.00 0.00 H new ATOM 0 HA GLN A 18 4.526 -8.045 -2.201 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.877 -6.411 -3.922 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.558 -6.126 -4.329 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.205 -8.953 -3.984 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.905 -8.369 -5.003 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.375 -8.695 -7.087 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.946 -8.404 -7.841 1.00 0.00 H new ATOM 290 N LEU A 19 5.232 -4.926 -1.586 1.00 0.00 N ATOM 291 CA LEU A 19 6.310 -4.007 -1.241 1.00 0.00 C ATOM 292 C LEU A 19 6.748 -4.191 0.207 1.00 0.00 C ATOM 293 O LEU A 19 7.940 -4.243 0.502 1.00 0.00 O ATOM 294 CB LEU A 19 5.868 -2.561 -1.471 1.00 0.00 C ATOM 295 CG LEU A 19 5.388 -2.249 -2.889 1.00 0.00 C ATOM 296 CD1 LEU A 19 4.595 -0.951 -2.910 1.00 0.00 C ATOM 297 CD2 LEU A 19 6.569 -2.170 -3.845 1.00 0.00 C ATOM 0 H LEU A 19 4.295 -4.556 -1.427 1.00 0.00 H new ATOM 0 HA LEU A 19 7.159 -4.230 -1.887 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.065 -2.327 -0.772 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.701 -1.900 -1.232 1.00 0.00 H new ATOM 0 HG LEU A 19 4.733 -3.056 -3.217 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.261 -0.745 -3.927 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.728 -1.044 -2.256 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.226 -0.133 -2.562 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.210 -1.947 -4.850 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.248 -1.382 -3.520 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.096 -3.124 -3.851 1.00 0.00 H new ATOM 309 N GLU A 20 5.776 -4.288 1.111 1.00 0.00 N ATOM 310 CA GLU A 20 6.063 -4.465 2.533 1.00 0.00 C ATOM 311 C GLU A 20 7.091 -5.571 2.758 1.00 0.00 C ATOM 312 O GLU A 20 7.838 -5.547 3.737 1.00 0.00 O ATOM 313 CB GLU A 20 4.778 -4.788 3.298 1.00 0.00 C ATOM 314 CG GLU A 20 4.831 -4.403 4.766 1.00 0.00 C ATOM 315 CD GLU A 20 4.263 -5.477 5.673 1.00 0.00 C ATOM 316 OE1 GLU A 20 3.507 -6.336 5.174 1.00 0.00 O ATOM 317 OE2 GLU A 20 4.574 -5.459 6.883 1.00 0.00 O ATOM 0 H GLU A 20 4.782 -4.247 0.884 1.00 0.00 H new ATOM 0 HA GLU A 20 6.480 -3.530 2.907 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.944 -4.270 2.825 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.576 -5.856 3.218 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.865 -4.204 5.048 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.276 -3.477 4.915 1.00 0.00 H new ATOM 324 N GLN A 21 7.126 -6.537 1.846 1.00 0.00 N ATOM 325 CA GLN A 21 8.064 -7.650 1.948 1.00 0.00 C ATOM 326 C GLN A 21 9.365 -7.338 1.214 1.00 0.00 C ATOM 327 O GLN A 21 10.432 -7.816 1.596 1.00 0.00 O ATOM 328 CB GLN A 21 7.438 -8.924 1.380 1.00 0.00 C ATOM 329 CG GLN A 21 8.015 -10.201 1.970 1.00 0.00 C ATOM 330 CD GLN A 21 9.296 -10.633 1.285 1.00 0.00 C ATOM 331 OE1 GLN A 21 10.362 -10.662 1.898 1.00 0.00 O ATOM 332 NE2 GLN A 21 9.197 -10.974 0.004 1.00 0.00 N ATOM 0 H GLN A 21 6.517 -6.572 1.029 1.00 0.00 H new ATOM 0 HA GLN A 21 8.292 -7.803 3.003 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.363 -8.903 1.562 1.00 0.00 H new ATOM 0 HB3 GLN A 21 7.578 -8.937 0.299 1.00 0.00 H new ATOM 0 HG2 GLN A 21 8.208 -10.051 3.032 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.277 -10.999 1.890 1.00 0.00 H new ATOM 0 HE21 GLN A 21 8.292 -10.935 -0.466 1.00 0.00 H new ATOM 0 HE22 GLN A 21 10.026 -11.274 -0.509 1.00 0.00 H new ATOM 341 N GLU A 22 9.268 -6.535 0.161 1.00 0.00 N ATOM 342 CA GLU A 22 10.440 -6.161 -0.624 1.00 0.00 C ATOM 343 C GLU A 22 11.177 -4.988 0.015 1.00 0.00 C ATOM 344 O GLU A 22 12.367 -4.787 -0.225 1.00 0.00 O ATOM 345 CB GLU A 22 10.031 -5.805 -2.054 1.00 0.00 C ATOM 346 CG GLU A 22 11.208 -5.488 -2.962 1.00 0.00 C ATOM 347 CD GLU A 22 11.004 -5.990 -4.378 1.00 0.00 C ATOM 348 OE1 GLU A 22 11.285 -7.180 -4.632 1.00 0.00 O ATOM 349 OE2 GLU A 22 10.564 -5.193 -5.233 1.00 0.00 O ATOM 0 H GLU A 22 8.392 -6.131 -0.169 1.00 0.00 H new ATOM 0 HA GLU A 22 11.115 -7.017 -0.649 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.468 -6.636 -2.479 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.361 -4.946 -2.028 1.00 0.00 H new ATOM 0 HG2 GLU A 22 11.366 -4.410 -2.982 1.00 0.00 H new ATOM 0 HG3 GLU A 22 12.112 -5.935 -2.549 1.00 0.00 H new ATOM 356 N VAL A 23 10.462 -4.215 0.827 1.00 0.00 N ATOM 357 CA VAL A 23 11.048 -3.062 1.498 1.00 0.00 C ATOM 358 C VAL A 23 11.698 -3.466 2.818 1.00 0.00 C ATOM 359 O VAL A 23 12.674 -2.857 3.253 1.00 0.00 O ATOM 360 CB VAL A 23 9.989 -1.976 1.774 1.00 0.00 C ATOM 361 CG1 VAL A 23 10.656 -0.676 2.199 1.00 0.00 C ATOM 362 CG2 VAL A 23 9.106 -1.759 0.552 1.00 0.00 C ATOM 0 H VAL A 23 9.475 -4.367 1.036 1.00 0.00 H new ATOM 0 HA VAL A 23 11.808 -2.659 0.829 1.00 0.00 H new ATOM 0 HB VAL A 23 9.354 -2.317 2.592 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.893 0.079 2.390 1.00 0.00 H new ATOM 0 HG12 VAL A 23 11.235 -0.844 3.107 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.318 -0.330 1.405 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.366 -0.989 0.770 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.722 -1.443 -0.290 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.597 -2.690 0.301 1.00 0.00 H new ATOM 372 N ALA A 24 11.146 -4.497 3.449 1.00 0.00 N ATOM 373 CA ALA A 24 11.668 -4.985 4.720 1.00 0.00 C ATOM 374 C ALA A 24 13.118 -5.438 4.587 1.00 0.00 C ATOM 375 O ALA A 24 13.889 -5.373 5.545 1.00 0.00 O ATOM 376 CB ALA A 24 10.804 -6.124 5.240 1.00 0.00 C ATOM 0 H ALA A 24 10.337 -5.011 3.101 1.00 0.00 H new ATOM 0 HA ALA A 24 11.639 -4.162 5.434 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.204 -6.480 6.189 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.784 -5.769 5.386 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.804 -6.940 4.517 1.00 0.00 H new ATOM 382 N GLN A 25 13.484 -5.902 3.397 1.00 0.00 N ATOM 383 CA GLN A 25 14.842 -6.369 3.143 1.00 0.00 C ATOM 384 C GLN A 25 15.733 -5.232 2.656 1.00 0.00 C ATOM 385 O GLN A 25 16.903 -5.144 3.030 1.00 0.00 O ATOM 386 CB GLN A 25 14.831 -7.500 2.113 1.00 0.00 C ATOM 387 CG GLN A 25 14.509 -8.861 2.708 1.00 0.00 C ATOM 388 CD GLN A 25 15.744 -9.591 3.198 1.00 0.00 C ATOM 389 OE1 GLN A 25 16.443 -10.243 2.422 1.00 0.00 O ATOM 390 NE2 GLN A 25 16.020 -9.483 4.492 1.00 0.00 N ATOM 0 H GLN A 25 12.859 -5.965 2.593 1.00 0.00 H new ATOM 0 HA GLN A 25 15.248 -6.744 4.082 1.00 0.00 H new ATOM 0 HB2 GLN A 25 14.099 -7.269 1.339 1.00 0.00 H new ATOM 0 HB3 GLN A 25 15.805 -7.547 1.626 1.00 0.00 H new ATOM 0 HG2 GLN A 25 13.813 -8.735 3.537 1.00 0.00 H new ATOM 0 HG3 GLN A 25 14.005 -9.471 1.958 1.00 0.00 H new ATOM 0 HE21 GLN A 25 15.413 -8.932 5.099 1.00 0.00 H new ATOM 0 HE22 GLN A 25 16.839 -9.951 4.880 1.00 0.00 H new ATOM 399 N LEU A 26 15.175 -4.362 1.819 1.00 0.00 N ATOM 400 CA LEU A 26 15.923 -3.233 1.280 1.00 0.00 C ATOM 401 C LEU A 26 16.479 -2.357 2.401 1.00 0.00 C ATOM 402 O LEU A 26 17.691 -2.278 2.596 1.00 0.00 O ATOM 403 CB LEU A 26 15.032 -2.398 0.359 1.00 0.00 C ATOM 404 CG LEU A 26 14.742 -3.029 -1.003 1.00 0.00 C ATOM 405 CD1 LEU A 26 13.683 -2.231 -1.746 1.00 0.00 C ATOM 406 CD2 LEU A 26 16.017 -3.125 -1.827 1.00 0.00 C ATOM 0 H LEU A 26 14.208 -4.418 1.500 1.00 0.00 H new ATOM 0 HA LEU A 26 16.761 -3.628 0.706 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.085 -2.211 0.865 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.505 -1.429 0.201 1.00 0.00 H new ATOM 0 HG LEU A 26 14.360 -4.037 -0.842 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.490 -2.695 -2.713 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.763 -2.214 -1.161 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.036 -1.211 -1.897 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.793 -3.576 -2.793 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.428 -2.127 -1.979 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.746 -3.741 -1.299 1.00 0.00 H new ATOM 418 N GLU A 27 15.584 -1.700 3.133 1.00 0.00 N ATOM 419 CA GLU A 27 15.987 -0.831 4.232 1.00 0.00 C ATOM 420 C GLU A 27 16.111 -1.618 5.534 1.00 0.00 C ATOM 421 O GLU A 27 15.448 -1.309 6.525 1.00 0.00 O ATOM 422 CB GLU A 27 14.980 0.309 4.402 1.00 0.00 C ATOM 423 CG GLU A 27 13.571 -0.167 4.713 1.00 0.00 C ATOM 424 CD GLU A 27 12.799 0.818 5.571 1.00 0.00 C ATOM 425 OE1 GLU A 27 13.443 1.612 6.289 1.00 0.00 O ATOM 426 OE2 GLU A 27 11.551 0.795 5.523 1.00 0.00 O ATOM 0 H GLU A 27 14.576 -1.753 2.985 1.00 0.00 H new ATOM 0 HA GLU A 27 16.964 -0.411 3.991 1.00 0.00 H new ATOM 0 HB2 GLU A 27 15.318 0.965 5.204 1.00 0.00 H new ATOM 0 HB3 GLU A 27 14.960 0.905 3.489 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.032 -0.330 3.780 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.621 -1.128 5.225 1.00 0.00 H new ATOM 433 N HIS A 28 16.964 -2.636 5.526 1.00 0.00 N ATOM 434 CA HIS A 28 17.173 -3.466 6.706 1.00 0.00 C ATOM 435 C HIS A 28 18.114 -2.781 7.694 1.00 0.00 C ATOM 436 O HIS A 28 17.712 -2.414 8.797 1.00 0.00 O ATOM 437 CB HIS A 28 17.740 -4.829 6.306 1.00 0.00 C ATOM 438 CG HIS A 28 17.614 -5.866 7.379 1.00 0.00 C ATOM 439 ND1 HIS A 28 17.829 -7.211 7.174 1.00 0.00 N ATOM 440 CD2 HIS A 28 17.287 -5.733 8.689 1.00 0.00 C ATOM 441 CE1 HIS A 28 17.629 -7.840 8.341 1.00 0.00 C ATOM 442 NE2 HIS A 28 17.300 -6.988 9.292 1.00 0.00 N ATOM 0 H HIS A 28 17.522 -2.906 4.716 1.00 0.00 H new ATOM 0 HA HIS A 28 16.208 -3.611 7.191 1.00 0.00 H new ATOM 0 HB2 HIS A 28 17.226 -5.179 5.411 1.00 0.00 H new ATOM 0 HB3 HIS A 28 18.792 -4.714 6.045 1.00 0.00 H new ATOM 0 HD2 HIS A 28 17.054 -4.802 9.185 1.00 0.00 H new ATOM 0 HE1 HIS A 28 17.725 -8.906 8.484 1.00 0.00 H new ATOM 0 HE2 HIS A 28 17.097 -7.204 10.268 1.00 0.00 H new ATOM 450 N GLU A 29 19.369 -2.613 7.288 1.00 0.00 N ATOM 451 CA GLU A 29 20.367 -1.972 8.137 1.00 0.00 C ATOM 452 C GLU A 29 20.253 -0.453 8.060 1.00 0.00 C ATOM 453 O GLU A 29 20.542 0.250 9.028 1.00 0.00 O ATOM 454 CB GLU A 29 21.773 -2.412 7.726 1.00 0.00 C ATOM 455 CG GLU A 29 22.277 -3.627 8.488 1.00 0.00 C ATOM 456 CD GLU A 29 22.688 -3.296 9.909 1.00 0.00 C ATOM 457 OE1 GLU A 29 21.809 -3.294 10.796 1.00 0.00 O ATOM 458 OE2 GLU A 29 23.889 -3.039 10.135 1.00 0.00 O ATOM 0 H GLU A 29 19.718 -2.912 6.377 1.00 0.00 H new ATOM 0 HA GLU A 29 20.184 -2.279 9.167 1.00 0.00 H new ATOM 0 HB2 GLU A 29 21.778 -2.635 6.659 1.00 0.00 H new ATOM 0 HB3 GLU A 29 22.464 -1.584 7.882 1.00 0.00 H new ATOM 0 HG2 GLU A 29 21.497 -4.388 8.507 1.00 0.00 H new ATOM 0 HG3 GLU A 29 23.128 -4.056 7.958 1.00 0.00 H new ATOM 465 N GLY A 30 19.831 0.046 6.903 1.00 0.00 N ATOM 466 CA GLY A 30 19.687 1.479 6.723 1.00 0.00 C ATOM 467 C GLY A 30 18.716 2.094 7.712 1.00 0.00 C ATOM 468 O GLY A 30 18.314 1.450 8.680 1.00 0.00 O ATOM 0 H GLY A 30 19.586 -0.516 6.087 1.00 0.00 H new ATOM 0 HA2 GLY A 30 20.661 1.955 6.832 1.00 0.00 H new ATOM 0 HA3 GLY A 30 19.344 1.682 5.708 1.00 0.00 H new HETATM 472 N NH2 A 31 18.338 3.345 7.474 1.00 0.00 N TER 475 NH2 A 31 HETATM 476 C ACE B 0 -18.375 -4.127 3.523 1.00 0.00 C HETATM 477 O ACE B 0 -18.157 -4.186 2.314 1.00 0.00 O HETATM 478 CH3 ACE B 0 -17.671 -5.071 4.492 1.00 0.00 C HETATM 0 H1 ACE B 0 -17.088 -4.490 5.207 1.00 0.00 H new HETATM 0 H2 ACE B 0 -18.413 -5.665 5.026 1.00 0.00 H new HETATM 0 H3 ACE B 0 -17.007 -5.734 3.937 1.00 0.00 H new ATOM 482 N GLU B 1 -19.222 -3.256 4.063 1.00 0.00 N ATOM 483 CA GLU B 1 -19.960 -2.302 3.244 1.00 0.00 C ATOM 484 C GLU B 1 -19.133 -1.044 2.990 1.00 0.00 C ATOM 485 O GLU B 1 -17.916 -1.043 3.173 1.00 0.00 O ATOM 486 CB GLU B 1 -21.283 -1.935 3.922 1.00 0.00 C ATOM 487 CG GLU B 1 -22.031 -3.131 4.490 1.00 0.00 C ATOM 488 CD GLU B 1 -22.489 -2.908 5.919 1.00 0.00 C ATOM 489 OE1 GLU B 1 -23.003 -1.809 6.213 1.00 0.00 O ATOM 490 OE2 GLU B 1 -22.333 -3.834 6.743 1.00 0.00 O ATOM 0 H GLU B 1 -19.414 -3.192 5.063 1.00 0.00 H new ATOM 0 HA GLU B 1 -20.171 -2.771 2.283 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -21.085 -1.226 4.726 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -21.922 -1.427 3.200 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -22.897 -3.344 3.864 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -21.387 -4.009 4.452 1.00 0.00 H new ATOM 497 N VAL B 2 -19.804 0.024 2.558 1.00 0.00 N ATOM 498 CA VAL B 2 -19.137 1.293 2.265 1.00 0.00 C ATOM 499 C VAL B 2 -18.099 1.649 3.329 1.00 0.00 C ATOM 500 O VAL B 2 -16.924 1.334 3.183 1.00 0.00 O ATOM 501 CB VAL B 2 -20.148 2.456 2.120 1.00 0.00 C ATOM 502 CG1 VAL B 2 -20.549 2.634 0.665 1.00 0.00 C ATOM 503 CG2 VAL B 2 -21.377 2.232 2.992 1.00 0.00 C ATOM 0 H VAL B 2 -20.812 0.035 2.403 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.627 1.154 1.312 1.00 0.00 H new ATOM 0 HB VAL B 2 -19.660 3.369 2.461 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -21.260 3.456 0.582 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.664 2.858 0.069 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -21.010 1.716 0.300 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -22.068 3.066 2.868 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -21.869 1.306 2.696 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.074 2.164 4.037 1.00 0.00 H new ATOM 513 N GLN B 3 -18.538 2.309 4.390 1.00 0.00 N ATOM 514 CA GLN B 3 -17.644 2.715 5.472 1.00 0.00 C ATOM 515 C GLN B 3 -16.867 1.526 6.032 1.00 0.00 C ATOM 516 O GLN B 3 -15.769 1.687 6.564 1.00 0.00 O ATOM 517 CB GLN B 3 -18.442 3.386 6.591 1.00 0.00 C ATOM 518 CG GLN B 3 -19.383 4.473 6.102 1.00 0.00 C ATOM 519 CD GLN B 3 -19.864 5.375 7.221 1.00 0.00 C ATOM 520 OE1 GLN B 3 -19.127 5.658 8.165 1.00 0.00 O ATOM 521 NE2 GLN B 3 -21.107 5.832 7.121 1.00 0.00 N ATOM 0 H GLN B 3 -19.512 2.577 4.528 1.00 0.00 H new ATOM 0 HA GLN B 3 -16.926 3.425 5.061 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -19.020 2.627 7.118 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -17.748 3.816 7.313 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -18.876 5.075 5.348 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -20.243 4.012 5.617 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -21.683 5.572 6.321 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -21.485 6.443 7.845 1.00 0.00 H new ATOM 530 N ALA B 4 -17.444 0.335 5.917 1.00 0.00 N ATOM 531 CA ALA B 4 -16.801 -0.875 6.421 1.00 0.00 C ATOM 532 C ALA B 4 -15.562 -1.230 5.605 1.00 0.00 C ATOM 533 O ALA B 4 -14.622 -1.838 6.118 1.00 0.00 O ATOM 534 CB ALA B 4 -17.783 -2.034 6.429 1.00 0.00 C ATOM 0 H ALA B 4 -18.353 0.181 5.481 1.00 0.00 H new ATOM 0 HA ALA B 4 -16.480 -0.680 7.444 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -17.288 -2.928 6.807 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -18.630 -1.789 7.071 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -18.138 -2.217 5.415 1.00 0.00 H new ATOM 540 N LEU B 5 -15.561 -0.839 4.336 1.00 0.00 N ATOM 541 CA LEU B 5 -14.431 -1.106 3.452 1.00 0.00 C ATOM 542 C LEU B 5 -13.720 0.194 3.119 1.00 0.00 C ATOM 543 O LEU B 5 -12.494 0.288 3.155 1.00 0.00 O ATOM 544 CB LEU B 5 -14.912 -1.774 2.164 1.00 0.00 C ATOM 545 CG LEU B 5 -14.942 -3.304 2.191 1.00 0.00 C ATOM 546 CD1 LEU B 5 -15.784 -3.839 1.042 1.00 0.00 C ATOM 547 CD2 LEU B 5 -13.529 -3.868 2.130 1.00 0.00 C ATOM 0 H LEU B 5 -16.331 -0.335 3.895 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.739 -1.777 3.961 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.915 -1.412 1.939 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.267 -1.454 1.346 1.00 0.00 H new ATOM 0 HG LEU B 5 -15.397 -3.624 3.128 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -15.795 -4.928 1.076 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -16.803 -3.463 1.132 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.358 -3.510 0.094 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -13.571 -4.957 2.150 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.046 -3.540 1.209 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -12.957 -3.511 2.987 1.00 0.00 H new ATOM 559 N LYS B 6 -14.526 1.193 2.804 1.00 0.00 N ATOM 560 CA LYS B 6 -14.052 2.522 2.463 1.00 0.00 C ATOM 561 C LYS B 6 -12.980 3.004 3.444 1.00 0.00 C ATOM 562 O LYS B 6 -12.076 3.752 3.071 1.00 0.00 O ATOM 563 CB LYS B 6 -15.248 3.475 2.472 1.00 0.00 C ATOM 564 CG LYS B 6 -14.875 4.951 2.477 1.00 0.00 C ATOM 565 CD LYS B 6 -15.744 5.749 1.517 1.00 0.00 C ATOM 566 CE LYS B 6 -17.160 5.909 2.049 1.00 0.00 C ATOM 567 NZ LYS B 6 -17.387 7.265 2.621 1.00 0.00 N ATOM 0 H LYS B 6 -15.542 1.102 2.778 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.594 2.497 1.474 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.866 3.272 1.597 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -15.859 3.264 3.350 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -14.983 5.351 3.485 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -13.827 5.063 2.200 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -15.302 6.732 1.355 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -15.772 5.249 0.549 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -17.873 5.730 1.244 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -17.348 5.156 2.814 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -18.363 7.334 2.973 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -16.724 7.426 3.406 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -17.233 7.983 1.884 1.00 0.00 H new ATOM 581 N LYS B 7 -13.097 2.583 4.700 1.00 0.00 N ATOM 582 CA LYS B 7 -12.147 2.987 5.731 1.00 0.00 C ATOM 583 C LYS B 7 -10.971 2.015 5.834 1.00 0.00 C ATOM 584 O LYS B 7 -9.930 2.354 6.398 1.00 0.00 O ATOM 585 CB LYS B 7 -12.853 3.094 7.085 1.00 0.00 C ATOM 586 CG LYS B 7 -13.275 4.511 7.440 1.00 0.00 C ATOM 587 CD LYS B 7 -14.784 4.685 7.350 1.00 0.00 C ATOM 588 CE LYS B 7 -15.188 5.389 6.065 1.00 0.00 C ATOM 589 NZ LYS B 7 -16.410 6.221 6.248 1.00 0.00 N ATOM 0 H LYS B 7 -13.838 1.964 5.028 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.750 3.962 5.447 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -13.734 2.452 7.078 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -12.189 2.716 7.863 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -12.940 4.749 8.450 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -12.786 5.216 6.768 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -15.267 3.709 7.399 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -15.137 5.259 8.207 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -14.367 6.020 5.723 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -15.367 4.648 5.286 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -16.955 6.237 5.362 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -16.995 5.817 7.007 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -16.135 7.191 6.502 1.00 0.00 H new ATOM 603 N ARG B 8 -11.136 0.808 5.301 1.00 0.00 N ATOM 604 CA ARG B 8 -10.078 -0.194 5.358 1.00 0.00 C ATOM 605 C ARG B 8 -9.033 0.032 4.264 1.00 0.00 C ATOM 606 O ARG B 8 -7.876 -0.366 4.410 1.00 0.00 O ATOM 607 CB ARG B 8 -10.672 -1.606 5.261 1.00 0.00 C ATOM 608 CG ARG B 8 -10.935 -2.088 3.838 1.00 0.00 C ATOM 609 CD ARG B 8 -10.093 -3.308 3.494 1.00 0.00 C ATOM 610 NE ARG B 8 -10.916 -4.497 3.278 1.00 0.00 N ATOM 611 CZ ARG B 8 -11.360 -5.282 4.258 1.00 0.00 C ATOM 612 NH1 ARG B 8 -11.068 -5.008 5.524 1.00 0.00 N ATOM 613 NH2 ARG B 8 -12.101 -6.343 3.971 1.00 0.00 N ATOM 0 H ARG B 8 -11.986 0.502 4.828 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.573 -0.094 6.319 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -9.993 -2.306 5.748 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.609 -1.631 5.818 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -11.992 -2.331 3.725 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -10.716 -1.284 3.135 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -9.508 -3.104 2.597 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.384 -3.499 4.300 1.00 0.00 H new ATOM 0 HE ARG B 8 -11.165 -4.740 2.319 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -10.500 -4.192 5.751 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -11.412 -5.614 6.269 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -12.330 -6.557 3.001 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -12.442 -6.945 4.721 1.00 0.00 H new ATOM 627 N VAL B 9 -9.441 0.673 3.172 1.00 0.00 N ATOM 628 CA VAL B 9 -8.532 0.945 2.065 1.00 0.00 C ATOM 629 C VAL B 9 -7.423 1.902 2.490 1.00 0.00 C ATOM 630 O VAL B 9 -6.267 1.742 2.098 1.00 0.00 O ATOM 631 CB VAL B 9 -9.277 1.538 0.851 1.00 0.00 C ATOM 632 CG1 VAL B 9 -8.318 1.787 -0.305 1.00 0.00 C ATOM 633 CG2 VAL B 9 -10.407 0.617 0.420 1.00 0.00 C ATOM 0 H VAL B 9 -10.392 1.012 3.031 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.093 -0.010 1.775 1.00 0.00 H new ATOM 0 HB VAL B 9 -9.705 2.496 1.148 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -8.866 2.205 -1.149 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -7.545 2.488 0.008 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -7.855 0.846 -0.603 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -10.922 1.050 -0.437 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -9.999 -0.356 0.145 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.111 0.495 1.243 1.00 0.00 H new ATOM 643 N GLN B 10 -7.781 2.897 3.294 1.00 0.00 N ATOM 644 CA GLN B 10 -6.813 3.879 3.771 1.00 0.00 C ATOM 645 C GLN B 10 -5.686 3.208 4.554 1.00 0.00 C ATOM 646 O GLN B 10 -4.620 3.792 4.744 1.00 0.00 O ATOM 647 CB GLN B 10 -7.505 4.927 4.645 1.00 0.00 C ATOM 648 CG GLN B 10 -8.125 4.352 5.908 1.00 0.00 C ATOM 649 CD GLN B 10 -7.577 4.990 7.171 1.00 0.00 C ATOM 650 OE1 GLN B 10 -7.780 6.178 7.419 1.00 0.00 O ATOM 651 NE2 GLN B 10 -6.877 4.199 7.976 1.00 0.00 N ATOM 0 H GLN B 10 -8.733 3.045 3.629 1.00 0.00 H new ATOM 0 HA GLN B 10 -6.378 4.370 2.901 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -6.780 5.693 4.922 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -8.282 5.420 4.061 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -9.205 4.492 5.874 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -7.944 3.278 5.940 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -6.734 3.219 7.730 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -6.483 4.571 8.840 1.00 0.00 H new ATOM 660 N ALA B 11 -5.928 1.983 5.015 1.00 0.00 N ATOM 661 CA ALA B 11 -4.931 1.246 5.782 1.00 0.00 C ATOM 662 C ALA B 11 -4.015 0.420 4.879 1.00 0.00 C ATOM 663 O ALA B 11 -3.261 -0.426 5.360 1.00 0.00 O ATOM 664 CB ALA B 11 -5.615 0.347 6.801 1.00 0.00 C ATOM 0 H ALA B 11 -6.805 1.482 4.870 1.00 0.00 H new ATOM 0 HA ALA B 11 -4.309 1.974 6.302 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -4.861 -0.199 7.368 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -6.211 0.956 7.481 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.263 -0.361 6.285 1.00 0.00 H new ATOM 670 N LEU B 12 -4.074 0.667 3.571 1.00 0.00 N ATOM 671 CA LEU B 12 -3.237 -0.061 2.622 1.00 0.00 C ATOM 672 C LEU B 12 -2.360 0.902 1.827 1.00 0.00 C ATOM 673 O LEU B 12 -1.146 0.722 1.731 1.00 0.00 O ATOM 674 CB LEU B 12 -4.093 -0.889 1.656 1.00 0.00 C ATOM 675 CG LEU B 12 -5.431 -1.383 2.213 1.00 0.00 C ATOM 676 CD1 LEU B 12 -6.411 -1.652 1.082 1.00 0.00 C ATOM 677 CD2 LEU B 12 -5.233 -2.635 3.051 1.00 0.00 C ATOM 0 H LEU B 12 -4.689 1.362 3.147 1.00 0.00 H new ATOM 0 HA LEU B 12 -2.600 -0.735 3.195 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -4.289 -0.289 0.768 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -3.512 -1.754 1.335 1.00 0.00 H new ATOM 0 HG LEU B 12 -5.845 -0.603 2.852 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -7.357 -2.002 1.496 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -6.579 -0.733 0.520 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.001 -2.413 0.419 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -6.195 -2.970 3.438 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -4.796 -3.420 2.434 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -4.565 -2.414 3.883 1.00 0.00 H new ATOM 689 N LYS B 13 -2.991 1.921 1.254 1.00 0.00 N ATOM 690 CA LYS B 13 -2.282 2.917 0.458 1.00 0.00 C ATOM 691 C LYS B 13 -1.567 3.936 1.344 1.00 0.00 C ATOM 692 O LYS B 13 -0.615 4.585 0.911 1.00 0.00 O ATOM 693 CB LYS B 13 -3.253 3.634 -0.480 1.00 0.00 C ATOM 694 CG LYS B 13 -4.426 4.283 0.237 1.00 0.00 C ATOM 695 CD LYS B 13 -4.165 5.756 0.496 1.00 0.00 C ATOM 696 CE LYS B 13 -5.336 6.619 0.052 1.00 0.00 C ATOM 697 NZ LYS B 13 -4.909 8.005 -0.285 1.00 0.00 N ATOM 0 H LYS B 13 -3.996 2.079 1.326 1.00 0.00 H new ATOM 0 HA LYS B 13 -1.529 2.395 -0.132 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -2.710 4.398 -1.036 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -3.634 2.920 -1.210 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.329 4.171 -0.363 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -4.606 3.771 1.182 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -3.980 5.912 1.559 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -3.264 6.065 -0.033 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -5.813 6.165 -0.817 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -6.083 6.652 0.845 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -5.736 8.560 -0.583 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -4.477 8.448 0.551 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -4.215 7.976 -1.059 1.00 0.00 H new ATOM 711 N ALA B 14 -2.030 4.075 2.582 1.00 0.00 N ATOM 712 CA ALA B 14 -1.430 5.020 3.519 1.00 0.00 C ATOM 713 C ALA B 14 0.056 4.738 3.715 1.00 0.00 C ATOM 714 O ALA B 14 0.892 5.627 3.557 1.00 0.00 O ATOM 715 CB ALA B 14 -2.157 4.972 4.854 1.00 0.00 C ATOM 0 H ALA B 14 -2.817 3.547 2.960 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.529 6.020 3.097 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.699 5.682 5.543 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.205 5.233 4.707 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.088 3.967 5.270 1.00 0.00 H new ATOM 721 N ARG B 15 0.377 3.496 4.062 1.00 0.00 N ATOM 722 CA ARG B 15 1.763 3.099 4.282 1.00 0.00 C ATOM 723 C ARG B 15 2.424 2.671 2.975 1.00 0.00 C ATOM 724 O ARG B 15 3.617 2.890 2.771 1.00 0.00 O ATOM 725 CB ARG B 15 1.831 1.959 5.301 1.00 0.00 C ATOM 726 CG ARG B 15 3.245 1.483 5.590 1.00 0.00 C ATOM 727 CD ARG B 15 4.068 2.560 6.277 1.00 0.00 C ATOM 728 NE ARG B 15 5.319 2.032 6.816 1.00 0.00 N ATOM 729 CZ ARG B 15 6.345 2.793 7.191 1.00 0.00 C ATOM 730 NH1 ARG B 15 6.274 4.114 7.087 1.00 0.00 N ATOM 731 NH2 ARG B 15 7.446 2.230 7.672 1.00 0.00 N ATOM 0 H ARG B 15 -0.303 2.748 4.197 1.00 0.00 H new ATOM 0 HA ARG B 15 2.304 3.961 4.673 1.00 0.00 H new ATOM 0 HB2 ARG B 15 1.370 2.288 6.232 1.00 0.00 H new ATOM 0 HB3 ARG B 15 1.242 1.119 4.933 1.00 0.00 H new ATOM 0 HG2 ARG B 15 3.209 0.594 6.220 1.00 0.00 H new ATOM 0 HG3 ARG B 15 3.730 1.193 4.658 1.00 0.00 H new ATOM 0 HD2 ARG B 15 4.287 3.357 5.567 1.00 0.00 H new ATOM 0 HD3 ARG B 15 3.484 3.003 7.084 1.00 0.00 H new ATOM 0 HE ARG B 15 5.412 1.021 6.911 1.00 0.00 H new ATOM 0 HH11 ARG B 15 5.430 4.552 6.718 1.00 0.00 H new ATOM 0 HH12 ARG B 15 7.064 4.691 7.376 1.00 0.00 H new ATOM 0 HH21 ARG B 15 7.506 1.215 7.754 1.00 0.00 H new ATOM 0 HH22 ARG B 15 8.233 2.812 7.960 1.00 0.00 H new ATOM 745 N ASN B 16 1.640 2.057 2.097 1.00 0.00 N ATOM 746 CA ASN B 16 2.148 1.593 0.810 1.00 0.00 C ATOM 747 C ASN B 16 2.644 2.761 -0.038 1.00 0.00 C ATOM 748 O ASN B 16 3.712 2.689 -0.646 1.00 0.00 O ATOM 749 CB ASN B 16 1.058 0.821 0.062 1.00 0.00 C ATOM 750 CG ASN B 16 1.471 0.440 -1.347 1.00 0.00 C ATOM 751 OD1 ASN B 16 2.643 0.538 -1.710 1.00 0.00 O ATOM 752 ND2 ASN B 16 0.508 0.002 -2.150 1.00 0.00 N ATOM 0 H ASN B 16 0.650 1.868 2.252 1.00 0.00 H new ATOM 0 HA ASN B 16 2.992 0.929 0.996 1.00 0.00 H new ATOM 0 HB2 ASN B 16 0.810 -0.082 0.620 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.153 1.428 0.019 1.00 0.00 H new ATOM 0 HD21 ASN B 16 0.727 -0.269 -3.109 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.451 -0.064 -1.808 1.00 0.00 H new ATOM 759 N TYR B 17 1.862 3.835 -0.077 1.00 0.00 N ATOM 760 CA TYR B 17 2.224 5.015 -0.855 1.00 0.00 C ATOM 761 C TYR B 17 3.608 5.527 -0.466 1.00 0.00 C ATOM 762 O TYR B 17 4.315 6.112 -1.285 1.00 0.00 O ATOM 763 CB TYR B 17 1.183 6.120 -0.657 1.00 0.00 C ATOM 764 CG TYR B 17 1.510 7.401 -1.394 1.00 0.00 C ATOM 765 CD1 TYR B 17 1.159 7.567 -2.727 1.00 0.00 C ATOM 766 CD2 TYR B 17 2.171 8.441 -0.754 1.00 0.00 C ATOM 767 CE1 TYR B 17 1.457 8.735 -3.402 1.00 0.00 C ATOM 768 CE2 TYR B 17 2.473 9.613 -1.423 1.00 0.00 C ATOM 769 CZ TYR B 17 2.115 9.754 -2.747 1.00 0.00 C ATOM 770 OH TYR B 17 2.413 10.919 -3.416 1.00 0.00 O ATOM 0 H TYR B 17 0.975 3.913 0.420 1.00 0.00 H new ATOM 0 HA TYR B 17 2.248 4.730 -1.907 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.211 5.756 -0.992 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.093 6.336 0.408 1.00 0.00 H new ATOM 0 HD1 TYR B 17 0.645 6.771 -3.244 1.00 0.00 H new ATOM 0 HD2 TYR B 17 2.454 8.333 0.283 1.00 0.00 H new ATOM 0 HE1 TYR B 17 1.176 8.849 -4.438 1.00 0.00 H new ATOM 0 HE2 TYR B 17 2.986 10.413 -0.911 1.00 0.00 H new ATOM 0 HH TYR B 17 2.876 11.535 -2.810 1.00 0.00 H new ATOM 780 N ALA B 18 3.988 5.301 0.787 1.00 0.00 N ATOM 781 CA ALA B 18 5.288 5.741 1.276 1.00 0.00 C ATOM 782 C ALA B 18 6.400 4.839 0.760 1.00 0.00 C ATOM 783 O ALA B 18 7.395 5.318 0.216 1.00 0.00 O ATOM 784 CB ALA B 18 5.297 5.782 2.797 1.00 0.00 C ATOM 0 H ALA B 18 3.416 4.818 1.480 1.00 0.00 H new ATOM 0 HA ALA B 18 5.469 6.748 0.899 1.00 0.00 H new ATOM 0 HB1 ALA B 18 6.275 6.113 3.146 1.00 0.00 H new ATOM 0 HB2 ALA B 18 4.533 6.476 3.147 1.00 0.00 H new ATOM 0 HB3 ALA B 18 5.089 4.786 3.189 1.00 0.00 H new ATOM 790 N LEU B 19 6.229 3.530 0.925 1.00 0.00 N ATOM 791 CA LEU B 19 7.231 2.579 0.459 1.00 0.00 C ATOM 792 C LEU B 19 7.383 2.682 -1.051 1.00 0.00 C ATOM 793 O LEU B 19 8.478 2.910 -1.559 1.00 0.00 O ATOM 794 CB LEU B 19 6.862 1.140 0.839 1.00 0.00 C ATOM 795 CG LEU B 19 6.041 0.978 2.120 1.00 0.00 C ATOM 796 CD1 LEU B 19 5.876 -0.494 2.464 1.00 0.00 C ATOM 797 CD2 LEU B 19 6.697 1.724 3.273 1.00 0.00 C ATOM 0 H LEU B 19 5.415 3.108 1.373 1.00 0.00 H new ATOM 0 HA LEU B 19 8.175 2.828 0.944 1.00 0.00 H new ATOM 0 HB2 LEU B 19 6.303 0.699 0.014 1.00 0.00 H new ATOM 0 HB3 LEU B 19 7.782 0.565 0.945 1.00 0.00 H new ATOM 0 HG LEU B 19 5.053 1.406 1.951 1.00 0.00 H new ATOM 0 HD11 LEU B 19 5.290 -0.591 3.378 1.00 0.00 H new ATOM 0 HD12 LEU B 19 5.363 -1.003 1.648 1.00 0.00 H new ATOM 0 HD13 LEU B 19 6.857 -0.945 2.613 1.00 0.00 H new ATOM 0 HD21 LEU B 19 6.099 1.597 4.175 1.00 0.00 H new ATOM 0 HD22 LEU B 19 7.697 1.326 3.442 1.00 0.00 H new ATOM 0 HD23 LEU B 19 6.765 2.784 3.029 1.00 0.00 H new ATOM 809 N LYS B 20 6.266 2.519 -1.761 1.00 0.00 N ATOM 810 CA LYS B 20 6.248 2.593 -3.222 1.00 0.00 C ATOM 811 C LYS B 20 7.099 3.751 -3.737 1.00 0.00 C ATOM 812 O LYS B 20 7.644 3.693 -4.839 1.00 0.00 O ATOM 813 CB LYS B 20 4.812 2.753 -3.721 1.00 0.00 C ATOM 814 CG LYS B 20 4.516 1.955 -4.982 1.00 0.00 C ATOM 815 CD LYS B 20 3.203 1.198 -4.871 1.00 0.00 C ATOM 816 CE LYS B 20 2.103 1.864 -5.682 1.00 0.00 C ATOM 817 NZ LYS B 20 1.674 3.157 -5.080 1.00 0.00 N ATOM 0 H LYS B 20 5.354 2.333 -1.343 1.00 0.00 H new ATOM 0 HA LYS B 20 6.671 1.664 -3.605 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.125 2.442 -2.934 1.00 0.00 H new ATOM 0 HB3 LYS B 20 4.618 3.808 -3.914 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.477 2.628 -5.838 1.00 0.00 H new ATOM 0 HG3 LYS B 20 5.328 1.251 -5.167 1.00 0.00 H new ATOM 0 HD2 LYS B 20 3.342 0.174 -5.218 1.00 0.00 H new ATOM 0 HD3 LYS B 20 2.902 1.142 -3.825 1.00 0.00 H new ATOM 0 HE2 LYS B 20 2.455 2.036 -6.699 1.00 0.00 H new ATOM 0 HE3 LYS B 20 1.246 1.194 -5.751 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 0.923 3.579 -5.663 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 1.314 2.990 -4.119 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 2.485 3.806 -5.038 1.00 0.00 H new ATOM 831 N GLN B 21 7.199 4.803 -2.937 1.00 0.00 N ATOM 832 CA GLN B 21 7.969 5.980 -3.312 1.00 0.00 C ATOM 833 C GLN B 21 9.448 5.826 -2.955 1.00 0.00 C ATOM 834 O GLN B 21 10.324 6.247 -3.710 1.00 0.00 O ATOM 835 CB GLN B 21 7.395 7.218 -2.623 1.00 0.00 C ATOM 836 CG GLN B 21 8.135 8.504 -2.958 1.00 0.00 C ATOM 837 CD GLN B 21 7.380 9.371 -3.946 1.00 0.00 C ATOM 838 OE1 GLN B 21 6.312 9.901 -3.637 1.00 0.00 O ATOM 839 NE2 GLN B 21 7.931 9.520 -5.145 1.00 0.00 N ATOM 0 H GLN B 21 6.755 4.865 -2.021 1.00 0.00 H new ATOM 0 HA GLN B 21 7.897 6.094 -4.394 1.00 0.00 H new ATOM 0 HB2 GLN B 21 6.348 7.328 -2.906 1.00 0.00 H new ATOM 0 HB3 GLN B 21 7.419 7.066 -1.544 1.00 0.00 H new ATOM 0 HG2 GLN B 21 8.307 9.069 -2.042 1.00 0.00 H new ATOM 0 HG3 GLN B 21 9.114 8.259 -3.370 1.00 0.00 H new ATOM 0 HE21 GLN B 21 8.817 9.063 -5.359 1.00 0.00 H new ATOM 0 HE22 GLN B 21 7.468 10.091 -5.852 1.00 0.00 H new ATOM 848 N LYS B 22 9.721 5.245 -1.790 1.00 0.00 N ATOM 849 CA LYS B 22 11.095 5.067 -1.327 1.00 0.00 C ATOM 850 C LYS B 22 11.707 3.735 -1.768 1.00 0.00 C ATOM 851 O LYS B 22 12.904 3.516 -1.581 1.00 0.00 O ATOM 852 CB LYS B 22 11.151 5.177 0.196 1.00 0.00 C ATOM 853 CG LYS B 22 10.267 4.165 0.905 1.00 0.00 C ATOM 854 CD LYS B 22 11.078 3.238 1.798 1.00 0.00 C ATOM 855 CE LYS B 22 11.215 3.798 3.205 1.00 0.00 C ATOM 856 NZ LYS B 22 10.065 3.416 4.069 1.00 0.00 N ATOM 0 H LYS B 22 9.011 4.890 -1.150 1.00 0.00 H new ATOM 0 HA LYS B 22 11.686 5.860 -1.786 1.00 0.00 H new ATOM 0 HB2 LYS B 22 12.181 5.043 0.525 1.00 0.00 H new ATOM 0 HB3 LYS B 22 10.850 6.182 0.492 1.00 0.00 H new ATOM 0 HG2 LYS B 22 9.523 4.689 1.505 1.00 0.00 H new ATOM 0 HG3 LYS B 22 9.724 3.576 0.166 1.00 0.00 H new ATOM 0 HD2 LYS B 22 10.599 2.260 1.840 1.00 0.00 H new ATOM 0 HD3 LYS B 22 12.068 3.090 1.366 1.00 0.00 H new ATOM 0 HE2 LYS B 22 12.141 3.435 3.652 1.00 0.00 H new ATOM 0 HE3 LYS B 22 11.288 4.885 3.158 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 9.818 4.212 4.691 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 9.247 3.176 3.473 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 10.325 2.592 4.648 1.00 0.00 H new ATOM 870 N VAL B 23 10.898 2.838 -2.338 1.00 0.00 N ATOM 871 CA VAL B 23 11.401 1.531 -2.775 1.00 0.00 C ATOM 872 C VAL B 23 12.741 1.663 -3.496 1.00 0.00 C ATOM 873 O VAL B 23 13.724 1.021 -3.124 1.00 0.00 O ATOM 874 CB VAL B 23 10.417 0.805 -3.713 1.00 0.00 C ATOM 875 CG1 VAL B 23 10.848 -0.640 -3.917 1.00 0.00 C ATOM 876 CG2 VAL B 23 9.004 0.868 -3.168 1.00 0.00 C ATOM 0 H VAL B 23 9.903 2.989 -2.507 1.00 0.00 H new ATOM 0 HA VAL B 23 11.522 0.943 -1.865 1.00 0.00 H new ATOM 0 HB VAL B 23 10.429 1.311 -4.678 1.00 0.00 H new ATOM 0 HG11 VAL B 23 10.143 -1.140 -4.582 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.844 -0.664 -4.360 1.00 0.00 H new ATOM 0 HG13 VAL B 23 10.866 -1.153 -2.956 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.328 0.349 -3.848 1.00 0.00 H new ATOM 0 HG22 VAL B 23 8.970 0.391 -2.188 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.696 1.909 -3.075 1.00 0.00 H new ATOM 886 N GLN B 24 12.769 2.498 -4.529 1.00 0.00 N ATOM 887 CA GLN B 24 13.984 2.718 -5.305 1.00 0.00 C ATOM 888 C GLN B 24 15.039 3.437 -4.472 1.00 0.00 C ATOM 889 O GLN B 24 16.237 3.190 -4.618 1.00 0.00 O ATOM 890 CB GLN B 24 13.671 3.528 -6.563 1.00 0.00 C ATOM 891 CG GLN B 24 12.822 4.760 -6.298 1.00 0.00 C ATOM 892 CD GLN B 24 13.046 5.854 -7.325 1.00 0.00 C ATOM 893 OE1 GLN B 24 12.293 5.977 -8.291 1.00 0.00 O ATOM 894 NE2 GLN B 24 14.085 6.655 -7.119 1.00 0.00 N ATOM 0 H GLN B 24 11.963 3.035 -4.849 1.00 0.00 H new ATOM 0 HA GLN B 24 14.379 1.745 -5.597 1.00 0.00 H new ATOM 0 HB2 GLN B 24 14.607 3.836 -7.029 1.00 0.00 H new ATOM 0 HB3 GLN B 24 13.154 2.888 -7.278 1.00 0.00 H new ATOM 0 HG2 GLN B 24 11.769 4.478 -6.297 1.00 0.00 H new ATOM 0 HG3 GLN B 24 13.050 5.147 -5.305 1.00 0.00 H new ATOM 0 HE21 GLN B 24 14.683 6.516 -6.304 1.00 0.00 H new ATOM 0 HE22 GLN B 24 14.285 7.409 -7.776 1.00 0.00 H new ATOM 903 N ALA B 25 14.586 4.331 -3.598 1.00 0.00 N ATOM 904 CA ALA B 25 15.490 5.087 -2.741 1.00 0.00 C ATOM 905 C ALA B 25 16.260 4.166 -1.801 1.00 0.00 C ATOM 906 O ALA B 25 17.386 4.469 -1.404 1.00 0.00 O ATOM 907 CB ALA B 25 14.713 6.125 -1.944 1.00 0.00 C ATOM 0 H ALA B 25 13.598 4.549 -3.466 1.00 0.00 H new ATOM 0 HA ALA B 25 16.213 5.596 -3.379 1.00 0.00 H new ATOM 0 HB1 ALA B 25 15.399 6.683 -1.307 1.00 0.00 H new ATOM 0 HB2 ALA B 25 14.214 6.811 -2.629 1.00 0.00 H new ATOM 0 HB3 ALA B 25 13.969 5.625 -1.324 1.00 0.00 H new ATOM 913 N LEU B 26 15.647 3.041 -1.448 1.00 0.00 N ATOM 914 CA LEU B 26 16.278 2.077 -0.553 1.00 0.00 C ATOM 915 C LEU B 26 17.336 1.261 -1.289 1.00 0.00 C ATOM 916 O LEU B 26 18.511 1.272 -0.919 1.00 0.00 O ATOM 917 CB LEU B 26 15.225 1.144 0.053 1.00 0.00 C ATOM 918 CG LEU B 26 14.138 1.838 0.875 1.00 0.00 C ATOM 919 CD1 LEU B 26 13.258 0.810 1.568 1.00 0.00 C ATOM 920 CD2 LEU B 26 14.757 2.784 1.892 1.00 0.00 C ATOM 0 H LEU B 26 14.716 2.774 -1.767 1.00 0.00 H new ATOM 0 HA LEU B 26 16.766 2.630 0.249 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.748 0.587 -0.754 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.730 0.416 0.688 1.00 0.00 H new ATOM 0 HG LEU B 26 13.516 2.424 0.198 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.490 1.321 2.149 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.785 0.173 0.821 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.868 0.198 2.232 1.00 0.00 H new ATOM 0 HD21 LEU B 26 13.967 3.268 2.467 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.403 2.222 2.566 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.345 3.542 1.374 1.00 0.00 H new ATOM 932 N ARG B 27 16.913 0.551 -2.331 1.00 0.00 N ATOM 933 CA ARG B 27 17.827 -0.272 -3.117 1.00 0.00 C ATOM 934 C ARG B 27 18.963 0.569 -3.692 1.00 0.00 C ATOM 935 O ARG B 27 20.106 0.116 -3.770 1.00 0.00 O ATOM 936 CB ARG B 27 17.073 -0.970 -4.250 1.00 0.00 C ATOM 937 CG ARG B 27 16.249 -0.023 -5.108 1.00 0.00 C ATOM 938 CD ARG B 27 14.936 -0.659 -5.536 1.00 0.00 C ATOM 939 NE ARG B 27 14.592 -0.325 -6.915 1.00 0.00 N ATOM 940 CZ ARG B 27 13.744 -1.031 -7.660 1.00 0.00 C ATOM 941 NH1 ARG B 27 13.148 -2.107 -7.161 1.00 0.00 N ATOM 942 NH2 ARG B 27 13.491 -0.659 -8.907 1.00 0.00 N ATOM 0 H ARG B 27 15.945 0.529 -2.650 1.00 0.00 H new ATOM 0 HA ARG B 27 18.255 -1.025 -2.455 1.00 0.00 H new ATOM 0 HB2 ARG B 27 17.790 -1.491 -4.885 1.00 0.00 H new ATOM 0 HB3 ARG B 27 16.414 -1.727 -3.824 1.00 0.00 H new ATOM 0 HG2 ARG B 27 16.047 0.892 -4.551 1.00 0.00 H new ATOM 0 HG3 ARG B 27 16.822 0.261 -5.991 1.00 0.00 H new ATOM 0 HD2 ARG B 27 15.006 -1.742 -5.432 1.00 0.00 H new ATOM 0 HD3 ARG B 27 14.138 -0.326 -4.872 1.00 0.00 H new ATOM 0 HE ARG B 27 15.027 0.498 -7.332 1.00 0.00 H new ATOM 0 HH11 ARG B 27 13.339 -2.397 -6.202 1.00 0.00 H new ATOM 0 HH12 ARG B 27 12.499 -2.644 -7.737 1.00 0.00 H new ATOM 0 HH21 ARG B 27 13.946 0.167 -9.295 1.00 0.00 H new ATOM 0 HH22 ARG B 27 12.841 -1.199 -9.479 1.00 0.00 H new ATOM 956 N HIS B 28 18.641 1.793 -4.095 1.00 0.00 N ATOM 957 CA HIS B 28 19.635 2.697 -4.664 1.00 0.00 C ATOM 958 C HIS B 28 20.523 3.286 -3.573 1.00 0.00 C ATOM 959 O HIS B 28 21.692 2.923 -3.448 1.00 0.00 O ATOM 960 CB HIS B 28 18.947 3.820 -5.440 1.00 0.00 C ATOM 961 CG HIS B 28 18.289 3.360 -6.704 1.00 0.00 C ATOM 962 ND1 HIS B 28 18.143 2.036 -7.055 1.00 0.00 N ATOM 963 CD2 HIS B 28 17.728 4.079 -7.710 1.00 0.00 C ATOM 964 CE1 HIS B 28 17.514 1.993 -8.238 1.00 0.00 C ATOM 965 NE2 HIS B 28 17.240 3.205 -8.677 1.00 0.00 N ATOM 0 H HIS B 28 17.700 2.182 -4.039 1.00 0.00 H new ATOM 0 HA HIS B 28 20.262 2.124 -5.347 1.00 0.00 H new ATOM 0 HB2 HIS B 28 18.198 4.287 -4.800 1.00 0.00 H new ATOM 0 HB3 HIS B 28 19.683 4.587 -5.682 1.00 0.00 H new ATOM 0 HD2 HIS B 28 17.670 5.157 -7.753 1.00 0.00 H new ATOM 0 HE1 HIS B 28 17.264 1.083 -8.763 1.00 0.00 H new ATOM 0 HE2 HIS B 28 16.767 3.452 -9.547 1.00 0.00 H new ATOM 973 N LYS B 29 19.959 4.197 -2.786 1.00 0.00 N ATOM 974 CA LYS B 29 20.700 4.838 -1.706 1.00 0.00 C ATOM 975 C LYS B 29 20.862 3.891 -0.521 1.00 0.00 C ATOM 976 O LYS B 29 19.922 3.196 -0.136 1.00 0.00 O ATOM 977 CB LYS B 29 19.989 6.117 -1.261 1.00 0.00 C ATOM 978 CG LYS B 29 20.934 7.278 -0.996 1.00 0.00 C ATOM 979 CD LYS B 29 21.640 7.127 0.342 1.00 0.00 C ATOM 980 CE LYS B 29 21.897 8.478 0.990 1.00 0.00 C ATOM 981 NZ LYS B 29 20.692 8.994 1.696 1.00 0.00 N ATOM 0 H LYS B 29 18.992 4.508 -2.876 1.00 0.00 H new ATOM 0 HA LYS B 29 21.691 5.094 -2.080 1.00 0.00 H new ATOM 0 HB2 LYS B 29 19.273 6.410 -2.028 1.00 0.00 H new ATOM 0 HB3 LYS B 29 19.419 5.910 -0.355 1.00 0.00 H new ATOM 0 HG2 LYS B 29 21.674 7.336 -1.794 1.00 0.00 H new ATOM 0 HG3 LYS B 29 20.375 8.214 -1.010 1.00 0.00 H new ATOM 0 HD2 LYS B 29 21.034 6.512 1.007 1.00 0.00 H new ATOM 0 HD3 LYS B 29 22.586 6.605 0.199 1.00 0.00 H new ATOM 0 HE2 LYS B 29 22.722 8.390 1.697 1.00 0.00 H new ATOM 0 HE3 LYS B 29 22.205 9.193 0.228 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 20.909 9.917 2.124 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 19.912 9.102 1.017 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 20.413 8.324 2.441 1.00 0.00 H new ATOM 995 N GLY B 30 22.060 3.870 0.053 1.00 0.00 N ATOM 996 CA GLY B 30 22.324 3.007 1.189 1.00 0.00 C ATOM 997 C GLY B 30 22.067 3.697 2.515 1.00 0.00 C ATOM 998 O GLY B 30 21.637 4.850 2.550 1.00 0.00 O ATOM 0 H GLY B 30 22.853 4.436 -0.249 1.00 0.00 H new ATOM 0 HA2 GLY B 30 21.698 2.118 1.119 1.00 0.00 H new ATOM 0 HA3 GLY B 30 23.360 2.671 1.153 1.00 0.00 H new HETATM 1002 N NH2 B 31 22.332 2.995 3.611 1.00 0.00 N TER 1005 NH2 B 31