USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 505 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: A 16 ASN : amide:sc= 0.246 K(o=-1.7,f=-3.3) USER MOD Set 1.2: B 16 ASN : amide:sc= -1.91! C(o=-1.7!,f=-6.1!) USER MOD Single : A 4 GLN : amide:sc= -0.492 K(o=-0.49,f=-2.2) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.401 X(o=-0.4,f=-0.4) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc=-0.00335 X(o=-0.0034,f=0) USER MOD Single : A 21 GLN : amide:sc= -1.14! K(o=-1.1!,f=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 3 GLN : amide:sc= 0 X(o=0,f=0) 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= -1.84! K(o=-1.8!,f=-0.037) USER MOD Single : B 13 LYS NZ :NH3+ -136:sc= 1.22 (180deg=-0.623) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ -159:sc= 0.921 (180deg=0.407) USER MOD Single : B 21 GLN : amide:sc= -0.134 K(o=-0.13,f=-1.4) USER MOD Single : B 22 LYS NZ :NH3+ -165:sc= 1.18 (180deg=0.527) USER MOD Single : B 24 GLN : amide:sc=-7.08e-05 X(o=-7.1e-05,f=0) USER MOD Single : B 28 HIS : no HD1:sc= 0 X(o=0,f=-0.0054) USER MOD Single : B 29 LYS NZ :NH3+ -169:sc=-0.00117 (180deg=-0.128) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -19.675 0.232 -4.688 1.00 0.00 C HETATM 2 O ACE A 0 -20.089 0.613 -3.591 1.00 0.00 O HETATM 3 CH3 ACE A 0 -19.069 1.218 -5.680 1.00 0.00 C HETATM 0 H1 ACE A 0 -18.040 0.930 -5.897 1.00 0.00 H new HETATM 0 H2 ACE A 0 -19.650 1.210 -6.602 1.00 0.00 H new HETATM 0 H3 ACE A 0 -19.082 2.220 -5.251 1.00 0.00 H new ATOM 7 N GLU A 1 -19.729 -1.033 -5.074 1.00 0.00 N ATOM 8 CA GLU A 1 -20.281 -2.073 -4.216 1.00 0.00 C ATOM 9 C GLU A 1 -19.333 -2.369 -3.059 1.00 0.00 C ATOM 10 O GLU A 1 -18.121 -2.185 -3.181 1.00 0.00 O ATOM 11 CB GLU A 1 -20.524 -3.349 -5.024 1.00 0.00 C ATOM 12 CG GLU A 1 -21.174 -4.458 -4.219 1.00 0.00 C ATOM 13 CD GLU A 1 -21.306 -5.753 -4.994 1.00 0.00 C ATOM 14 OE1 GLU A 1 -20.647 -5.896 -6.045 1.00 0.00 O ATOM 15 OE2 GLU A 1 -22.050 -6.647 -4.537 1.00 0.00 O ATOM 0 H GLU A 1 -19.396 -1.366 -5.979 1.00 0.00 H new ATOM 0 HA GLU A 1 -21.229 -1.719 -3.812 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -21.156 -3.113 -5.880 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -19.573 -3.706 -5.419 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -20.587 -4.638 -3.319 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -22.163 -4.133 -3.895 1.00 0.00 H new ATOM 22 N VAL A 2 -19.886 -2.839 -1.942 1.00 0.00 N ATOM 23 CA VAL A 2 -19.084 -3.169 -0.771 1.00 0.00 C ATOM 24 C VAL A 2 -18.009 -4.190 -1.135 1.00 0.00 C ATOM 25 O VAL A 2 -16.837 -3.989 -0.842 1.00 0.00 O ATOM 26 CB VAL A 2 -19.942 -3.732 0.383 1.00 0.00 C ATOM 27 CG1 VAL A 2 -19.095 -3.942 1.629 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.112 -2.812 0.687 1.00 0.00 C ATOM 0 H VAL A 2 -20.887 -2.999 -1.826 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.622 -2.242 -0.432 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.339 -4.697 0.068 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -19.718 -4.339 2.430 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.293 -4.647 1.409 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -18.665 -2.990 1.942 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -21.701 -3.230 1.503 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.737 -1.830 0.976 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.738 -2.715 -0.200 1.00 0.00 H new ATOM 38 N ALA A 3 -18.417 -5.278 -1.784 1.00 0.00 N ATOM 39 CA ALA A 3 -17.489 -6.329 -2.193 1.00 0.00 C ATOM 40 C ALA A 3 -16.411 -5.782 -3.123 1.00 0.00 C ATOM 41 O ALA A 3 -15.239 -6.147 -3.017 1.00 0.00 O ATOM 42 CB ALA A 3 -18.242 -7.462 -2.867 1.00 0.00 C ATOM 0 H ALA A 3 -19.389 -5.455 -2.039 1.00 0.00 H new ATOM 0 HA ALA A 3 -16.998 -6.713 -1.299 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.538 -8.239 -3.167 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -18.969 -7.880 -2.171 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -18.760 -7.082 -3.748 1.00 0.00 H new ATOM 48 N GLN A 4 -16.807 -4.887 -4.021 1.00 0.00 N ATOM 49 CA GLN A 4 -15.869 -4.272 -4.956 1.00 0.00 C ATOM 50 C GLN A 4 -14.844 -3.447 -4.202 1.00 0.00 C ATOM 51 O GLN A 4 -13.651 -3.471 -4.506 1.00 0.00 O ATOM 52 CB GLN A 4 -16.610 -3.365 -5.927 1.00 0.00 C ATOM 53 CG GLN A 4 -17.654 -4.077 -6.772 1.00 0.00 C ATOM 54 CD GLN A 4 -17.061 -5.124 -7.695 1.00 0.00 C ATOM 55 OE1 GLN A 4 -16.560 -6.158 -7.250 1.00 0.00 O ATOM 56 NE2 GLN A 4 -17.103 -4.859 -8.988 1.00 0.00 N ATOM 0 H GLN A 4 -17.771 -4.570 -4.122 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.368 -5.067 -5.508 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -17.096 -2.569 -5.364 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.885 -2.891 -6.589 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.382 -4.552 -6.115 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -18.194 -3.341 -7.367 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -17.527 -3.992 -9.317 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -16.712 -5.522 -9.657 1.00 0.00 H new ATOM 65 N LEU A 5 -15.322 -2.719 -3.214 1.00 0.00 N ATOM 66 CA LEU A 5 -14.466 -1.886 -2.399 1.00 0.00 C ATOM 67 C LEU A 5 -13.603 -2.754 -1.496 1.00 0.00 C ATOM 68 O LEU A 5 -12.444 -2.444 -1.247 1.00 0.00 O ATOM 69 CB LEU A 5 -15.314 -0.919 -1.588 1.00 0.00 C ATOM 70 CG LEU A 5 -15.970 0.192 -2.408 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.892 1.018 -1.535 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.915 1.076 -3.060 1.00 0.00 C ATOM 0 H LEU A 5 -16.308 -2.689 -2.955 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.803 -1.305 -3.040 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -16.093 -1.482 -1.074 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.689 -0.465 -0.819 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.562 -0.269 -3.198 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.351 1.805 -2.133 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.670 0.378 -1.119 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.319 1.467 -0.724 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.404 1.860 -3.639 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.293 1.529 -2.288 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.292 0.473 -3.720 1.00 0.00 H new ATOM 84 N GLU A 6 -14.168 -3.860 -1.038 1.00 0.00 N ATOM 85 CA GLU A 6 -13.445 -4.799 -0.192 1.00 0.00 C ATOM 86 C GLU A 6 -12.298 -5.428 -0.972 1.00 0.00 C ATOM 87 O GLU A 6 -11.197 -5.587 -0.447 1.00 0.00 O ATOM 88 CB GLU A 6 -14.384 -5.893 0.326 1.00 0.00 C ATOM 89 CG GLU A 6 -15.211 -5.482 1.533 1.00 0.00 C ATOM 90 CD GLU A 6 -14.426 -5.556 2.826 1.00 0.00 C ATOM 91 OE1 GLU A 6 -14.018 -6.672 3.212 1.00 0.00 O ATOM 92 OE2 GLU A 6 -14.214 -4.507 3.464 1.00 0.00 O ATOM 0 H GLU A 6 -15.131 -4.131 -1.239 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.042 -4.254 0.662 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.057 -6.189 -0.478 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.793 -6.771 0.586 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.575 -4.465 1.390 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.087 -6.127 1.606 1.00 0.00 H new ATOM 99 N LYS A 7 -12.549 -5.767 -2.234 1.00 0.00 N ATOM 100 CA LYS A 7 -11.517 -6.359 -3.071 1.00 0.00 C ATOM 101 C LYS A 7 -10.512 -5.284 -3.487 1.00 0.00 C ATOM 102 O LYS A 7 -9.376 -5.579 -3.851 1.00 0.00 O ATOM 103 CB LYS A 7 -12.121 -7.052 -4.289 1.00 0.00 C ATOM 104 CG LYS A 7 -12.582 -6.082 -5.334 1.00 0.00 C ATOM 105 CD LYS A 7 -12.637 -6.710 -6.714 1.00 0.00 C ATOM 106 CE LYS A 7 -13.628 -7.861 -6.766 1.00 0.00 C ATOM 107 NZ LYS A 7 -13.629 -8.527 -8.093 1.00 0.00 N ATOM 0 H LYS A 7 -13.451 -5.642 -2.694 1.00 0.00 H new ATOM 0 HA LYS A 7 -10.995 -7.123 -2.495 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -11.381 -7.724 -4.724 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -12.964 -7.667 -3.972 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.570 -5.706 -5.068 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -11.909 -5.224 -5.353 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -12.918 -5.954 -7.447 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.646 -7.070 -6.990 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.380 -8.589 -5.994 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -14.629 -7.490 -6.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -14.317 -9.307 -8.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -13.890 -7.838 -8.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.680 -8.904 -8.293 1.00 0.00 H new ATOM 121 N GLU A 8 -10.939 -4.030 -3.391 1.00 0.00 N ATOM 122 CA GLU A 8 -10.096 -2.891 -3.710 1.00 0.00 C ATOM 123 C GLU A 8 -9.191 -2.605 -2.517 1.00 0.00 C ATOM 124 O GLU A 8 -7.981 -2.419 -2.661 1.00 0.00 O ATOM 125 CB GLU A 8 -10.974 -1.674 -4.013 1.00 0.00 C ATOM 126 CG GLU A 8 -10.203 -0.405 -4.323 1.00 0.00 C ATOM 127 CD GLU A 8 -9.691 -0.360 -5.742 1.00 0.00 C ATOM 128 OE1 GLU A 8 -10.510 -0.512 -6.674 1.00 0.00 O ATOM 129 OE2 GLU A 8 -8.481 -0.141 -5.933 1.00 0.00 O ATOM 0 H GLU A 8 -11.880 -3.778 -3.089 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.485 -3.107 -4.587 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.619 -1.909 -4.860 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.625 -1.489 -3.158 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.846 0.457 -4.147 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.361 -0.320 -3.636 1.00 0.00 H new ATOM 136 N VAL A 9 -9.791 -2.605 -1.332 1.00 0.00 N ATOM 137 CA VAL A 9 -9.059 -2.382 -0.100 1.00 0.00 C ATOM 138 C VAL A 9 -8.048 -3.503 0.082 1.00 0.00 C ATOM 139 O VAL A 9 -6.886 -3.258 0.385 1.00 0.00 O ATOM 140 CB VAL A 9 -10.004 -2.310 1.127 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.215 -2.307 2.426 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.883 -1.072 1.055 1.00 0.00 C ATOM 0 H VAL A 9 -10.791 -2.759 -1.203 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.548 -1.422 -0.170 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.638 -3.197 1.109 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.903 -2.256 3.270 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.624 -3.220 2.495 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.551 -1.443 2.446 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.539 -1.040 1.925 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.256 -0.181 1.041 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.486 -1.106 0.148 1.00 0.00 H new ATOM 152 N ALA A 10 -8.498 -4.733 -0.144 1.00 0.00 N ATOM 153 CA ALA A 10 -7.634 -5.902 -0.036 1.00 0.00 C ATOM 154 C ALA A 10 -6.525 -5.854 -1.083 1.00 0.00 C ATOM 155 O ALA A 10 -5.441 -6.400 -0.877 1.00 0.00 O ATOM 156 CB ALA A 10 -8.444 -7.181 -0.181 1.00 0.00 C ATOM 0 H ALA A 10 -9.461 -4.946 -0.404 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.174 -5.893 0.952 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.782 -8.043 -0.098 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.198 -7.225 0.605 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.934 -7.193 -1.155 1.00 0.00 H new ATOM 162 N GLN A 11 -6.794 -5.184 -2.200 1.00 0.00 N ATOM 163 CA GLN A 11 -5.814 -5.051 -3.268 1.00 0.00 C ATOM 164 C GLN A 11 -4.698 -4.128 -2.808 1.00 0.00 C ATOM 165 O GLN A 11 -3.514 -4.439 -2.936 1.00 0.00 O ATOM 166 CB GLN A 11 -6.462 -4.480 -4.531 1.00 0.00 C ATOM 167 CG GLN A 11 -5.635 -4.714 -5.788 1.00 0.00 C ATOM 168 CD GLN A 11 -5.273 -6.175 -5.978 1.00 0.00 C ATOM 169 OE1 GLN A 11 -6.147 -7.028 -6.157 1.00 0.00 O ATOM 170 NE2 GLN A 11 -3.981 -6.477 -5.934 1.00 0.00 N ATOM 0 H GLN A 11 -7.685 -4.725 -2.387 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.412 -6.037 -3.502 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.446 -4.930 -4.662 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.617 -3.409 -4.400 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.193 -4.365 -6.657 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.722 -4.120 -5.735 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.290 -5.742 -5.784 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.679 -7.444 -6.050 1.00 0.00 H new ATOM 179 N ALA A 12 -5.098 -2.992 -2.259 1.00 0.00 N ATOM 180 CA ALA A 12 -4.155 -2.009 -1.758 1.00 0.00 C ATOM 181 C ALA A 12 -3.433 -2.534 -0.527 1.00 0.00 C ATOM 182 O ALA A 12 -2.217 -2.406 -0.422 1.00 0.00 O ATOM 183 CB ALA A 12 -4.859 -0.706 -1.447 1.00 0.00 C ATOM 0 H ALA A 12 -6.077 -2.728 -2.149 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.413 -1.822 -2.534 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.135 0.018 -1.073 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.324 -0.319 -2.353 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.625 -0.878 -0.691 1.00 0.00 H new ATOM 189 N GLU A 13 -4.191 -3.136 0.389 1.00 0.00 N ATOM 190 CA GLU A 13 -3.634 -3.702 1.614 1.00 0.00 C ATOM 191 C GLU A 13 -2.567 -4.743 1.295 1.00 0.00 C ATOM 192 O GLU A 13 -1.541 -4.813 1.967 1.00 0.00 O ATOM 193 CB GLU A 13 -4.750 -4.333 2.456 1.00 0.00 C ATOM 194 CG GLU A 13 -5.609 -3.327 3.207 1.00 0.00 C ATOM 195 CD GLU A 13 -5.043 -2.955 4.562 1.00 0.00 C ATOM 196 OE1 GLU A 13 -3.852 -2.594 4.643 1.00 0.00 O ATOM 197 OE2 GLU A 13 -5.798 -3.004 5.559 1.00 0.00 O ATOM 0 H GLU A 13 -5.202 -3.244 0.303 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.168 -2.897 2.183 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.391 -4.926 1.804 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.303 -5.020 3.174 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.713 -2.425 2.604 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.609 -3.739 3.339 1.00 0.00 H new ATOM 204 N ALA A 14 -2.810 -5.541 0.256 1.00 0.00 N ATOM 205 CA ALA A 14 -1.861 -6.567 -0.159 1.00 0.00 C ATOM 206 C ALA A 14 -0.527 -5.932 -0.531 1.00 0.00 C ATOM 207 O ALA A 14 0.523 -6.321 -0.012 1.00 0.00 O ATOM 208 CB ALA A 14 -2.416 -7.368 -1.327 1.00 0.00 C ATOM 0 H ALA A 14 -3.656 -5.495 -0.312 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.700 -7.249 0.676 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.693 -8.129 -1.622 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.348 -7.849 -1.028 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.605 -6.701 -2.168 1.00 0.00 H new ATOM 214 N GLU A 15 -0.576 -4.934 -1.409 1.00 0.00 N ATOM 215 CA GLU A 15 0.630 -4.231 -1.819 1.00 0.00 C ATOM 216 C GLU A 15 1.238 -3.509 -0.635 1.00 0.00 C ATOM 217 O GLU A 15 2.415 -3.666 -0.345 1.00 0.00 O ATOM 218 CB GLU A 15 0.339 -3.197 -2.902 1.00 0.00 C ATOM 219 CG GLU A 15 -0.036 -3.773 -4.247 1.00 0.00 C ATOM 220 CD GLU A 15 -0.171 -2.688 -5.298 1.00 0.00 C ATOM 221 OE1 GLU A 15 -0.864 -1.678 -5.035 1.00 0.00 O ATOM 222 OE2 GLU A 15 0.428 -2.821 -6.380 1.00 0.00 O ATOM 0 H GLU A 15 -1.434 -4.597 -1.847 1.00 0.00 H new ATOM 0 HA GLU A 15 1.318 -4.979 -2.213 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.471 -2.553 -2.560 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.218 -2.565 -3.026 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.721 -4.492 -4.560 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.976 -4.317 -4.162 1.00 0.00 H new ATOM 229 N ASN A 16 0.411 -2.703 0.030 1.00 0.00 N ATOM 230 CA ASN A 16 0.825 -1.909 1.184 1.00 0.00 C ATOM 231 C ASN A 16 1.589 -2.751 2.194 1.00 0.00 C ATOM 232 O ASN A 16 2.666 -2.368 2.652 1.00 0.00 O ATOM 233 CB ASN A 16 -0.408 -1.284 1.846 1.00 0.00 C ATOM 234 CG ASN A 16 -0.065 -0.163 2.808 1.00 0.00 C ATOM 235 OD1 ASN A 16 0.560 -0.384 3.846 1.00 0.00 O ATOM 236 ND2 ASN A 16 -0.477 1.052 2.470 1.00 0.00 N ATOM 0 H ASN A 16 -0.571 -2.583 -0.219 1.00 0.00 H new ATOM 0 HA ASN A 16 1.493 -1.122 0.835 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.072 -0.900 1.072 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.957 -2.059 2.382 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.279 1.846 3.079 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.992 1.192 1.601 1.00 0.00 H new ATOM 243 N TYR A 17 1.022 -3.903 2.525 1.00 0.00 N ATOM 244 CA TYR A 17 1.626 -4.829 3.474 1.00 0.00 C ATOM 245 C TYR A 17 3.035 -5.214 3.025 1.00 0.00 C ATOM 246 O TYR A 17 3.962 -5.283 3.833 1.00 0.00 O ATOM 247 CB TYR A 17 0.753 -6.083 3.589 1.00 0.00 C ATOM 248 CG TYR A 17 0.963 -6.877 4.858 1.00 0.00 C ATOM 249 CD1 TYR A 17 1.802 -6.414 5.863 1.00 0.00 C ATOM 250 CD2 TYR A 17 0.312 -8.085 5.052 1.00 0.00 C ATOM 251 CE1 TYR A 17 1.988 -7.134 7.024 1.00 0.00 C ATOM 252 CE2 TYR A 17 0.493 -8.813 6.211 1.00 0.00 C ATOM 253 CZ TYR A 17 1.333 -8.334 7.194 1.00 0.00 C ATOM 254 OH TYR A 17 1.519 -9.062 8.349 1.00 0.00 O ATOM 0 H TYR A 17 0.131 -4.222 2.144 1.00 0.00 H new ATOM 0 HA TYR A 17 1.696 -4.343 4.447 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.295 -5.788 3.529 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.952 -6.729 2.734 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.318 -5.474 5.733 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.347 -8.463 4.284 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.644 -6.759 7.796 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.021 -9.753 6.347 1.00 0.00 H new ATOM 0 HH TYR A 17 0.983 -9.882 8.309 1.00 0.00 H new ATOM 264 N GLN A 18 3.186 -5.452 1.731 1.00 0.00 N ATOM 265 CA GLN A 18 4.475 -5.826 1.161 1.00 0.00 C ATOM 266 C GLN A 18 5.404 -4.622 1.048 1.00 0.00 C ATOM 267 O GLN A 18 6.604 -4.735 1.293 1.00 0.00 O ATOM 268 CB GLN A 18 4.285 -6.463 -0.214 1.00 0.00 C ATOM 269 CG GLN A 18 3.521 -7.772 -0.173 1.00 0.00 C ATOM 270 CD GLN A 18 3.372 -8.399 -1.542 1.00 0.00 C ATOM 271 OE1 GLN A 18 2.754 -7.826 -2.440 1.00 0.00 O ATOM 272 NE2 GLN A 18 3.935 -9.585 -1.710 1.00 0.00 N ATOM 0 H GLN A 18 2.428 -5.393 1.051 1.00 0.00 H new ATOM 0 HA GLN A 18 4.935 -6.550 1.833 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.756 -5.763 -0.860 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.263 -6.636 -0.664 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.036 -8.469 0.488 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.533 -7.599 0.253 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.438 -10.025 -0.939 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.866 -10.059 -2.610 1.00 0.00 H new ATOM 281 N LEU A 19 4.847 -3.476 0.671 1.00 0.00 N ATOM 282 CA LEU A 19 5.626 -2.253 0.517 1.00 0.00 C ATOM 283 C LEU A 19 6.335 -1.909 1.820 1.00 0.00 C ATOM 284 O LEU A 19 7.532 -1.632 1.830 1.00 0.00 O ATOM 285 CB LEU A 19 4.734 -1.078 0.099 1.00 0.00 C ATOM 286 CG LEU A 19 3.836 -1.311 -1.120 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.104 -0.033 -1.493 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.632 -1.827 -2.305 1.00 0.00 C ATOM 0 H LEU A 19 3.854 -3.369 0.466 1.00 0.00 H new ATOM 0 HA LEU A 19 6.365 -2.427 -0.265 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.101 -0.811 0.945 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.373 -0.219 -0.105 1.00 0.00 H new ATOM 0 HG LEU A 19 3.103 -2.072 -0.852 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.471 -0.217 -2.361 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.486 0.290 -0.655 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.829 0.745 -1.731 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.964 -1.981 -3.152 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.397 -1.099 -2.574 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.107 -2.772 -2.041 1.00 0.00 H new ATOM 300 N GLU A 20 5.588 -1.937 2.918 1.00 0.00 N ATOM 301 CA GLU A 20 6.144 -1.633 4.229 1.00 0.00 C ATOM 302 C GLU A 20 7.241 -2.626 4.600 1.00 0.00 C ATOM 303 O GLU A 20 8.289 -2.238 5.115 1.00 0.00 O ATOM 304 CB GLU A 20 5.040 -1.641 5.290 1.00 0.00 C ATOM 305 CG GLU A 20 3.954 -0.598 5.056 1.00 0.00 C ATOM 306 CD GLU A 20 4.473 0.823 5.150 1.00 0.00 C ATOM 307 OE1 GLU A 20 5.009 1.195 6.212 1.00 0.00 O ATOM 308 OE2 GLU A 20 4.335 1.581 4.171 1.00 0.00 O ATOM 0 H GLU A 20 4.594 -2.168 2.925 1.00 0.00 H new ATOM 0 HA GLU A 20 6.586 -0.637 4.188 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.582 -2.630 5.316 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.489 -1.471 6.269 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.513 -0.754 4.072 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.158 -0.738 5.788 1.00 0.00 H new ATOM 315 N GLN A 21 7.002 -3.906 4.323 1.00 0.00 N ATOM 316 CA GLN A 21 7.983 -4.945 4.621 1.00 0.00 C ATOM 317 C GLN A 21 9.254 -4.739 3.811 1.00 0.00 C ATOM 318 O GLN A 21 10.362 -4.941 4.314 1.00 0.00 O ATOM 319 CB GLN A 21 7.409 -6.333 4.343 1.00 0.00 C ATOM 320 CG GLN A 21 6.330 -6.747 5.323 1.00 0.00 C ATOM 321 CD GLN A 21 5.842 -8.171 5.114 1.00 0.00 C ATOM 322 OE1 GLN A 21 4.966 -8.640 5.843 1.00 0.00 O ATOM 323 NE2 GLN A 21 6.394 -8.870 4.128 1.00 0.00 N ATOM 0 H GLN A 21 6.141 -4.247 3.895 1.00 0.00 H new ATOM 0 HA GLN A 21 8.228 -4.874 5.681 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.999 -6.353 3.333 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.217 -7.064 4.373 1.00 0.00 H new ATOM 0 HG2 GLN A 21 6.713 -6.647 6.338 1.00 0.00 H new ATOM 0 HG3 GLN A 21 5.485 -6.064 5.233 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.117 -8.447 3.546 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.095 -9.829 3.954 1.00 0.00 H new ATOM 332 N GLU A 22 9.092 -4.328 2.561 1.00 0.00 N ATOM 333 CA GLU A 22 10.222 -4.086 1.687 1.00 0.00 C ATOM 334 C GLU A 22 10.976 -2.839 2.143 1.00 0.00 C ATOM 335 O GLU A 22 12.202 -2.851 2.251 1.00 0.00 O ATOM 336 CB GLU A 22 9.745 -3.920 0.244 1.00 0.00 C ATOM 337 CG GLU A 22 10.873 -3.835 -0.770 1.00 0.00 C ATOM 338 CD GLU A 22 11.537 -5.173 -1.036 1.00 0.00 C ATOM 339 OE1 GLU A 22 10.983 -6.213 -0.624 1.00 0.00 O ATOM 340 OE2 GLU A 22 12.600 -5.197 -1.689 1.00 0.00 O ATOM 0 H GLU A 22 8.183 -4.156 2.132 1.00 0.00 H new ATOM 0 HA GLU A 22 10.896 -4.941 1.734 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.100 -4.760 -0.014 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.137 -3.018 0.174 1.00 0.00 H new ATOM 0 HG2 GLU A 22 10.482 -3.438 -1.707 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.623 -3.129 -0.412 1.00 0.00 H new ATOM 347 N VAL A 23 10.234 -1.766 2.428 1.00 0.00 N ATOM 348 CA VAL A 23 10.836 -0.516 2.884 1.00 0.00 C ATOM 349 C VAL A 23 11.620 -0.732 4.172 1.00 0.00 C ATOM 350 O VAL A 23 12.765 -0.301 4.282 1.00 0.00 O ATOM 351 CB VAL A 23 9.777 0.594 3.098 1.00 0.00 C ATOM 352 CG1 VAL A 23 10.368 1.786 3.840 1.00 0.00 C ATOM 353 CG2 VAL A 23 9.205 1.045 1.763 1.00 0.00 C ATOM 0 H VAL A 23 9.217 -1.740 2.350 1.00 0.00 H new ATOM 0 HA VAL A 23 11.516 -0.187 2.098 1.00 0.00 H new ATOM 0 HB VAL A 23 8.976 0.176 3.707 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.600 2.548 3.975 1.00 0.00 H new ATOM 0 HG12 VAL A 23 10.734 1.463 4.815 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.194 2.201 3.262 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.462 1.825 1.930 1.00 0.00 H new ATOM 0 HG22 VAL A 23 10.007 1.436 1.137 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.735 0.198 1.264 1.00 0.00 H new ATOM 363 N ALA A 24 11.007 -1.408 5.140 1.00 0.00 N ATOM 364 CA ALA A 24 11.665 -1.679 6.413 1.00 0.00 C ATOM 365 C ALA A 24 12.978 -2.421 6.199 1.00 0.00 C ATOM 366 O ALA A 24 13.992 -2.099 6.815 1.00 0.00 O ATOM 367 CB ALA A 24 10.760 -2.490 7.324 1.00 0.00 C ATOM 0 H ALA A 24 10.059 -1.777 5.067 1.00 0.00 H new ATOM 0 HA ALA A 24 11.877 -0.721 6.887 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.271 -2.681 8.268 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.842 -1.934 7.514 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.517 -3.438 6.845 1.00 0.00 H new ATOM 373 N GLN A 25 12.942 -3.412 5.318 1.00 0.00 N ATOM 374 CA GLN A 25 14.117 -4.210 5.003 1.00 0.00 C ATOM 375 C GLN A 25 15.196 -3.347 4.355 1.00 0.00 C ATOM 376 O GLN A 25 16.352 -3.360 4.781 1.00 0.00 O ATOM 377 CB GLN A 25 13.721 -5.356 4.070 1.00 0.00 C ATOM 378 CG GLN A 25 14.837 -6.349 3.790 1.00 0.00 C ATOM 379 CD GLN A 25 14.398 -7.459 2.854 1.00 0.00 C ATOM 380 OE1 GLN A 25 13.981 -7.206 1.723 1.00 0.00 O ATOM 381 NE2 GLN A 25 14.477 -8.694 3.319 1.00 0.00 N ATOM 0 H GLN A 25 12.103 -3.683 4.805 1.00 0.00 H new ATOM 0 HA GLN A 25 14.523 -4.622 5.927 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.877 -5.890 4.507 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.378 -4.937 3.124 1.00 0.00 H new ATOM 0 HG2 GLN A 25 15.687 -5.824 3.354 1.00 0.00 H new ATOM 0 HG3 GLN A 25 15.179 -6.783 4.730 1.00 0.00 H new ATOM 0 HE21 GLN A 25 14.828 -8.863 4.262 1.00 0.00 H new ATOM 0 HE22 GLN A 25 14.187 -9.478 2.735 1.00 0.00 H new ATOM 390 N LEU A 26 14.810 -2.595 3.330 1.00 0.00 N ATOM 391 CA LEU A 26 15.737 -1.723 2.614 1.00 0.00 C ATOM 392 C LEU A 26 16.318 -0.652 3.534 1.00 0.00 C ATOM 393 O LEU A 26 17.524 -0.416 3.524 1.00 0.00 O ATOM 394 CB LEU A 26 15.037 -1.083 1.410 1.00 0.00 C ATOM 395 CG LEU A 26 14.546 -2.077 0.348 1.00 0.00 C ATOM 396 CD1 LEU A 26 13.709 -1.378 -0.715 1.00 0.00 C ATOM 397 CD2 LEU A 26 15.725 -2.789 -0.293 1.00 0.00 C ATOM 0 H LEU A 26 13.855 -2.571 2.974 1.00 0.00 H new ATOM 0 HA LEU A 26 16.567 -2.332 2.255 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.185 -0.505 1.768 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.724 -0.380 0.939 1.00 0.00 H new ATOM 0 HG LEU A 26 13.914 -2.814 0.843 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.376 -2.107 -1.453 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.841 -0.913 -0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.310 -0.613 -1.207 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.362 -3.491 -1.044 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.379 -2.057 -0.767 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.282 -3.331 0.471 1.00 0.00 H new ATOM 409 N GLU A 27 15.466 -0.019 4.337 1.00 0.00 N ATOM 410 CA GLU A 27 15.915 1.013 5.271 1.00 0.00 C ATOM 411 C GLU A 27 16.887 0.428 6.289 1.00 0.00 C ATOM 412 O GLU A 27 17.910 1.032 6.610 1.00 0.00 O ATOM 413 CB GLU A 27 14.725 1.633 6.010 1.00 0.00 C ATOM 414 CG GLU A 27 13.825 2.493 5.139 1.00 0.00 C ATOM 415 CD GLU A 27 14.410 3.858 4.828 1.00 0.00 C ATOM 416 OE1 GLU A 27 15.545 4.149 5.261 1.00 0.00 O ATOM 417 OE2 GLU A 27 13.719 4.659 4.161 1.00 0.00 O ATOM 0 H GLU A 27 14.463 -0.201 4.361 1.00 0.00 H new ATOM 0 HA GLU A 27 16.419 1.787 4.693 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.129 0.833 6.449 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.101 2.240 6.834 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.629 1.969 4.204 1.00 0.00 H new ATOM 0 HG3 GLU A 27 12.865 2.623 5.639 1.00 0.00 H new ATOM 424 N HIS A 28 16.553 -0.753 6.786 1.00 0.00 N ATOM 425 CA HIS A 28 17.373 -1.444 7.772 1.00 0.00 C ATOM 426 C HIS A 28 18.737 -1.823 7.191 1.00 0.00 C ATOM 427 O HIS A 28 19.771 -1.625 7.832 1.00 0.00 O ATOM 428 CB HIS A 28 16.621 -2.681 8.275 1.00 0.00 C ATOM 429 CG HIS A 28 17.413 -3.593 9.159 1.00 0.00 C ATOM 430 ND1 HIS A 28 18.073 -3.195 10.300 1.00 0.00 N ATOM 431 CD2 HIS A 28 17.626 -4.928 9.048 1.00 0.00 C ATOM 432 CE1 HIS A 28 18.661 -4.274 10.833 1.00 0.00 C ATOM 433 NE2 HIS A 28 18.419 -5.355 10.109 1.00 0.00 N ATOM 0 H HIS A 28 15.709 -1.259 6.519 1.00 0.00 H new ATOM 0 HA HIS A 28 17.560 -0.775 8.612 1.00 0.00 H new ATOM 0 HB2 HIS A 28 15.736 -2.352 8.819 1.00 0.00 H new ATOM 0 HB3 HIS A 28 16.272 -3.250 7.413 1.00 0.00 H new ATOM 0 HD2 HIS A 28 17.241 -5.560 8.261 1.00 0.00 H new ATOM 0 HE1 HIS A 28 19.255 -4.263 11.735 1.00 0.00 H new ATOM 0 HE2 HIS A 28 18.746 -6.304 10.291 1.00 0.00 H new ATOM 441 N GLU A 29 18.742 -2.363 5.983 1.00 0.00 N ATOM 442 CA GLU A 29 19.988 -2.763 5.340 1.00 0.00 C ATOM 443 C GLU A 29 20.798 -1.550 4.892 1.00 0.00 C ATOM 444 O GLU A 29 22.023 -1.607 4.796 1.00 0.00 O ATOM 445 CB GLU A 29 19.706 -3.685 4.157 1.00 0.00 C ATOM 446 CG GLU A 29 19.033 -4.986 4.561 1.00 0.00 C ATOM 447 CD GLU A 29 19.922 -5.868 5.417 1.00 0.00 C ATOM 448 OE1 GLU A 29 20.383 -5.415 6.488 1.00 0.00 O ATOM 449 OE2 GLU A 29 20.156 -7.033 5.028 1.00 0.00 O ATOM 0 H GLU A 29 17.903 -2.535 5.429 1.00 0.00 H new ATOM 0 HA GLU A 29 20.583 -3.307 6.074 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.072 -3.163 3.440 1.00 0.00 H new ATOM 0 HB3 GLU A 29 20.643 -3.911 3.649 1.00 0.00 H new ATOM 0 HG2 GLU A 29 18.117 -4.761 5.108 1.00 0.00 H new ATOM 0 HG3 GLU A 29 18.742 -5.533 3.664 1.00 0.00 H new ATOM 456 N CYS A 30 20.108 -0.452 4.630 1.00 0.00 N ATOM 457 CA CYS A 30 20.762 0.781 4.199 1.00 0.00 C ATOM 458 C CYS A 30 21.354 1.525 5.398 1.00 0.00 C ATOM 459 O CYS A 30 21.971 2.578 5.248 1.00 0.00 O ATOM 460 CB CYS A 30 19.770 1.678 3.450 1.00 0.00 C ATOM 461 SG CYS A 30 20.520 3.123 2.624 1.00 0.00 S ATOM 0 H CYS A 30 19.093 -0.386 4.707 1.00 0.00 H new ATOM 0 HA CYS A 30 21.575 0.520 3.522 1.00 0.00 H new ATOM 0 HB2 CYS A 30 19.252 1.078 2.702 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.016 2.030 4.154 1.00 0.00 H new ATOM 466 N GLY A 31 21.169 0.966 6.588 1.00 0.00 N ATOM 467 CA GLY A 31 21.697 1.584 7.788 1.00 0.00 C ATOM 468 C GLY A 31 23.102 1.109 8.108 1.00 0.00 C ATOM 469 O GLY A 31 23.795 1.702 8.938 1.00 0.00 O ATOM 0 H GLY A 31 20.662 0.095 6.743 1.00 0.00 H new ATOM 0 HA2 GLY A 31 21.701 2.667 7.665 1.00 0.00 H new ATOM 0 HA3 GLY A 31 21.040 1.361 8.629 1.00 0.00 H new HETATM 473 N NH2 A 32 23.518 0.021 7.472 1.00 0.00 N TER 476 NH2 A 32 HETATM 477 C ACE B 0 -19.151 -1.816 5.085 1.00 0.00 C HETATM 478 O ACE B 0 -20.073 -2.100 4.317 1.00 0.00 O HETATM 479 CH3 ACE B 0 -18.326 -2.906 5.756 1.00 0.00 C HETATM 0 H1 ACE B 0 -17.280 -2.799 5.469 1.00 0.00 H new HETATM 0 H2 ACE B 0 -18.416 -2.816 6.839 1.00 0.00 H new HETATM 0 H3 ACE B 0 -18.691 -3.884 5.442 1.00 0.00 H new ATOM 483 N GLU B 1 -18.821 -0.566 5.376 1.00 0.00 N ATOM 484 CA GLU B 1 -19.533 0.557 4.798 1.00 0.00 C ATOM 485 C GLU B 1 -18.870 1.013 3.503 1.00 0.00 C ATOM 486 O GLU B 1 -17.649 1.114 3.426 1.00 0.00 O ATOM 487 CB GLU B 1 -19.616 1.719 5.793 1.00 0.00 C ATOM 488 CG GLU B 1 -20.440 2.897 5.292 1.00 0.00 C ATOM 489 CD GLU B 1 -21.850 2.501 4.901 1.00 0.00 C ATOM 490 OE1 GLU B 1 -22.011 1.713 3.942 1.00 0.00 O ATOM 491 OE2 GLU B 1 -22.801 2.969 5.551 1.00 0.00 O ATOM 0 H GLU B 1 -18.064 -0.307 6.009 1.00 0.00 H new ATOM 0 HA GLU B 1 -20.546 0.228 4.567 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -20.047 1.356 6.726 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -18.607 2.063 6.021 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -20.484 3.661 6.068 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -19.941 3.345 4.432 1.00 0.00 H new ATOM 498 N VAL B 2 -19.689 1.301 2.498 1.00 0.00 N ATOM 499 CA VAL B 2 -19.201 1.767 1.205 1.00 0.00 C ATOM 500 C VAL B 2 -18.411 3.066 1.367 1.00 0.00 C ATOM 501 O VAL B 2 -17.268 3.167 0.929 1.00 0.00 O ATOM 502 CB VAL B 2 -20.368 1.972 0.204 1.00 0.00 C ATOM 503 CG1 VAL B 2 -19.921 2.767 -1.012 1.00 0.00 C ATOM 504 CG2 VAL B 2 -20.942 0.630 -0.230 1.00 0.00 C ATOM 0 H VAL B 2 -20.704 1.219 2.555 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.540 0.999 0.803 1.00 0.00 H new ATOM 0 HB VAL B 2 -21.145 2.541 0.714 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.762 2.893 -1.694 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.561 3.746 -0.695 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -19.118 2.233 -1.521 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.760 0.794 -0.932 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.163 0.040 -0.712 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.315 0.094 0.643 1.00 0.00 H new ATOM 514 N GLN B 3 -19.024 4.046 2.021 1.00 0.00 N ATOM 515 CA GLN B 3 -18.386 5.336 2.266 1.00 0.00 C ATOM 516 C GLN B 3 -17.088 5.153 3.046 1.00 0.00 C ATOM 517 O GLN B 3 -16.105 5.865 2.832 1.00 0.00 O ATOM 518 CB GLN B 3 -19.343 6.232 3.052 1.00 0.00 C ATOM 519 CG GLN B 3 -18.775 7.602 3.380 1.00 0.00 C ATOM 520 CD GLN B 3 -19.657 8.388 4.326 1.00 0.00 C ATOM 521 OE1 GLN B 3 -19.877 7.981 5.466 1.00 0.00 O ATOM 522 NE2 GLN B 3 -20.168 9.512 3.860 1.00 0.00 N ATOM 0 H GLN B 3 -19.970 3.971 2.394 1.00 0.00 H new ATOM 0 HA GLN B 3 -18.149 5.802 1.309 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -20.261 6.358 2.478 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -19.614 5.730 3.981 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -17.787 7.484 3.824 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -18.644 8.167 2.457 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -19.959 9.811 2.908 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -20.772 10.082 4.452 1.00 0.00 H new ATOM 531 N ALA B 4 -17.105 4.187 3.946 1.00 0.00 N ATOM 532 CA ALA B 4 -15.957 3.876 4.780 1.00 0.00 C ATOM 533 C ALA B 4 -14.823 3.258 3.965 1.00 0.00 C ATOM 534 O ALA B 4 -13.665 3.661 4.084 1.00 0.00 O ATOM 535 CB ALA B 4 -16.380 2.924 5.882 1.00 0.00 C ATOM 0 H ALA B 4 -17.917 3.594 4.120 1.00 0.00 H new ATOM 0 HA ALA B 4 -15.586 4.805 5.213 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -15.520 2.689 6.510 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -17.155 3.392 6.489 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -16.769 2.006 5.441 1.00 0.00 H new ATOM 541 N LEU B 5 -15.163 2.270 3.150 1.00 0.00 N ATOM 542 CA LEU B 5 -14.181 1.576 2.330 1.00 0.00 C ATOM 543 C LEU B 5 -13.579 2.498 1.279 1.00 0.00 C ATOM 544 O LEU B 5 -12.399 2.380 0.960 1.00 0.00 O ATOM 545 CB LEU B 5 -14.810 0.353 1.663 1.00 0.00 C ATOM 546 CG LEU B 5 -15.350 -0.705 2.626 1.00 0.00 C ATOM 547 CD1 LEU B 5 -16.002 -1.841 1.854 1.00 0.00 C ATOM 548 CD2 LEU B 5 -14.236 -1.230 3.519 1.00 0.00 C ATOM 0 H LEU B 5 -16.118 1.929 3.039 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.376 1.247 2.987 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.625 0.687 1.021 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.066 -0.112 1.017 1.00 0.00 H new ATOM 0 HG LEU B 5 -16.107 -0.244 3.260 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.381 -2.586 2.554 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -16.827 -1.450 1.258 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.266 -2.303 1.196 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -14.638 -1.982 4.198 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.456 -1.677 2.903 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -13.815 -0.407 4.097 1.00 0.00 H new ATOM 560 N LYS B 6 -14.373 3.425 0.746 1.00 0.00 N ATOM 561 CA LYS B 6 -13.868 4.355 -0.254 1.00 0.00 C ATOM 562 C LYS B 6 -12.756 5.196 0.345 1.00 0.00 C ATOM 563 O LYS B 6 -11.716 5.404 -0.277 1.00 0.00 O ATOM 564 CB LYS B 6 -14.989 5.242 -0.786 1.00 0.00 C ATOM 565 CG LYS B 6 -16.060 4.463 -1.528 1.00 0.00 C ATOM 566 CD LYS B 6 -17.172 5.362 -2.040 1.00 0.00 C ATOM 567 CE LYS B 6 -16.694 6.262 -3.167 1.00 0.00 C ATOM 568 NZ LYS B 6 -17.828 6.929 -3.858 1.00 0.00 N ATOM 0 H LYS B 6 -15.356 3.549 0.988 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.468 3.786 -1.093 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.447 5.777 0.046 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -14.565 5.993 -1.453 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.607 3.934 -2.367 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.482 3.707 -0.865 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -18.002 4.749 -2.391 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -17.551 5.974 -1.222 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -16.017 7.017 -2.767 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -16.125 5.673 -3.887 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -17.462 7.534 -4.620 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -18.461 6.209 -4.261 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -18.356 7.511 -3.177 1.00 0.00 H new ATOM 582 N LYS B 7 -12.966 5.643 1.577 1.00 0.00 N ATOM 583 CA LYS B 7 -11.964 6.428 2.281 1.00 0.00 C ATOM 584 C LYS B 7 -10.752 5.560 2.591 1.00 0.00 C ATOM 585 O LYS B 7 -9.616 6.035 2.576 1.00 0.00 O ATOM 586 CB LYS B 7 -12.553 7.035 3.557 1.00 0.00 C ATOM 587 CG LYS B 7 -13.161 8.414 3.337 1.00 0.00 C ATOM 588 CD LYS B 7 -14.234 8.402 2.258 1.00 0.00 C ATOM 589 CE LYS B 7 -14.552 9.813 1.790 1.00 0.00 C ATOM 590 NZ LYS B 7 -15.475 9.836 0.628 1.00 0.00 N ATOM 0 H LYS B 7 -13.821 5.475 2.107 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.644 7.251 1.643 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -13.318 6.366 3.951 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -11.771 7.106 4.313 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -13.592 8.773 4.272 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -12.375 9.116 3.058 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -13.898 7.802 1.413 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -15.138 7.931 2.644 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -14.996 10.373 2.613 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -13.625 10.320 1.523 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -15.658 10.821 0.350 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -15.043 9.326 -0.169 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -16.371 9.377 0.888 1.00 0.00 H new ATOM 604 N ARG B 8 -10.998 4.276 2.827 1.00 0.00 N ATOM 605 CA ARG B 8 -9.932 3.324 3.090 1.00 0.00 C ATOM 606 C ARG B 8 -9.063 3.190 1.848 1.00 0.00 C ATOM 607 O ARG B 8 -7.836 3.202 1.925 1.00 0.00 O ATOM 608 CB ARG B 8 -10.515 1.962 3.472 1.00 0.00 C ATOM 609 CG ARG B 8 -9.462 0.912 3.784 1.00 0.00 C ATOM 610 CD ARG B 8 -8.643 1.309 4.992 1.00 0.00 C ATOM 611 NE ARG B 8 -7.621 0.319 5.328 1.00 0.00 N ATOM 612 CZ ARG B 8 -6.682 0.513 6.253 1.00 0.00 C ATOM 613 NH1 ARG B 8 -6.586 1.687 6.871 1.00 0.00 N ATOM 614 NH2 ARG B 8 -5.819 -0.459 6.535 1.00 0.00 N ATOM 0 H ARG B 8 -11.934 3.871 2.841 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.327 3.684 3.922 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -11.162 2.084 4.341 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.142 1.603 2.656 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -9.944 -0.049 3.966 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -8.807 0.782 2.923 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.164 2.270 4.802 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.306 1.446 5.847 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.627 -0.569 4.827 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.232 2.441 6.637 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -5.866 1.833 7.579 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -5.877 -1.351 6.043 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -5.099 -0.313 7.243 1.00 0.00 H new ATOM 628 N VAL B 9 -9.724 3.084 0.702 1.00 0.00 N ATOM 629 CA VAL B 9 -9.046 2.970 -0.582 1.00 0.00 C ATOM 630 C VAL B 9 -8.162 4.191 -0.827 1.00 0.00 C ATOM 631 O VAL B 9 -6.990 4.061 -1.189 1.00 0.00 O ATOM 632 CB VAL B 9 -10.066 2.834 -1.736 1.00 0.00 C ATOM 633 CG1 VAL B 9 -9.373 2.855 -3.090 1.00 0.00 C ATOM 634 CG2 VAL B 9 -10.891 1.563 -1.575 1.00 0.00 C ATOM 0 H VAL B 9 -10.742 3.075 0.637 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.426 2.074 -0.553 1.00 0.00 H new ATOM 0 HB VAL B 9 -10.738 3.691 -1.691 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -10.117 2.758 -3.881 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -8.837 3.797 -3.210 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -8.668 2.026 -3.151 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -11.603 1.485 -2.397 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.230 0.696 -1.584 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.431 1.597 -0.629 1.00 0.00 H new ATOM 644 N GLN B 10 -8.737 5.372 -0.614 1.00 0.00 N ATOM 645 CA GLN B 10 -8.018 6.631 -0.797 1.00 0.00 C ATOM 646 C GLN B 10 -6.773 6.682 0.086 1.00 0.00 C ATOM 647 O GLN B 10 -5.700 7.095 -0.359 1.00 0.00 O ATOM 648 CB GLN B 10 -8.929 7.823 -0.467 1.00 0.00 C ATOM 649 CG GLN B 10 -10.188 7.903 -1.320 1.00 0.00 C ATOM 650 CD GLN B 10 -9.916 8.284 -2.768 1.00 0.00 C ATOM 651 OE1 GLN B 10 -10.821 8.270 -3.600 1.00 0.00 O ATOM 652 NE2 GLN B 10 -8.682 8.650 -3.078 1.00 0.00 N ATOM 0 H GLN B 10 -9.705 5.484 -0.313 1.00 0.00 H new ATOM 0 HA GLN B 10 -7.711 6.690 -1.841 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -9.218 7.765 0.582 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -8.361 8.745 -0.591 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -10.696 6.939 -1.295 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -10.868 8.633 -0.882 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -7.955 8.650 -2.362 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -8.458 8.932 -4.032 1.00 0.00 H new ATOM 661 N ALA B 11 -6.935 6.260 1.336 1.00 0.00 N ATOM 662 CA ALA B 11 -5.845 6.255 2.304 1.00 0.00 C ATOM 663 C ALA B 11 -4.751 5.273 1.911 1.00 0.00 C ATOM 664 O ALA B 11 -3.566 5.612 1.909 1.00 0.00 O ATOM 665 CB ALA B 11 -6.386 5.921 3.684 1.00 0.00 C ATOM 0 H ALA B 11 -7.821 5.914 1.705 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.401 7.250 2.320 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.568 5.918 4.405 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -7.124 6.668 3.976 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.854 4.937 3.663 1.00 0.00 H new ATOM 671 N LEU B 12 -5.158 4.059 1.578 1.00 0.00 N ATOM 672 CA LEU B 12 -4.223 3.018 1.179 1.00 0.00 C ATOM 673 C LEU B 12 -3.435 3.438 -0.044 1.00 0.00 C ATOM 674 O LEU B 12 -2.217 3.384 -0.032 1.00 0.00 O ATOM 675 CB LEU B 12 -4.961 1.717 0.891 1.00 0.00 C ATOM 676 CG LEU B 12 -5.437 0.954 2.122 1.00 0.00 C ATOM 677 CD1 LEU B 12 -6.444 -0.107 1.729 1.00 0.00 C ATOM 678 CD2 LEU B 12 -4.253 0.313 2.826 1.00 0.00 C ATOM 0 H LEU B 12 -6.136 3.768 1.576 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.529 2.859 2.005 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -5.825 1.939 0.265 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -4.306 1.067 0.311 1.00 0.00 H new ATOM 0 HG LEU B 12 -5.918 1.656 2.803 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -6.774 -0.643 2.619 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -7.302 0.365 1.251 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -5.982 -0.808 1.034 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.602 -0.230 3.704 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -3.756 -0.379 2.146 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.550 1.087 3.134 1.00 0.00 H new ATOM 690 N LYS B 13 -4.130 3.863 -1.093 1.00 0.00 N ATOM 691 CA LYS B 13 -3.468 4.294 -2.322 1.00 0.00 C ATOM 692 C LYS B 13 -2.476 5.411 -2.046 1.00 0.00 C ATOM 693 O LYS B 13 -1.406 5.451 -2.646 1.00 0.00 O ATOM 694 CB LYS B 13 -4.487 4.747 -3.360 1.00 0.00 C ATOM 695 CG LYS B 13 -4.852 3.661 -4.359 1.00 0.00 C ATOM 696 CD LYS B 13 -5.503 2.460 -3.687 1.00 0.00 C ATOM 697 CE LYS B 13 -5.716 1.311 -4.667 1.00 0.00 C ATOM 698 NZ LYS B 13 -6.545 1.703 -5.840 1.00 0.00 N ATOM 0 H LYS B 13 -5.148 3.919 -1.119 1.00 0.00 H new ATOM 0 HA LYS B 13 -2.923 3.437 -2.719 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -5.391 5.080 -2.850 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -4.089 5.607 -3.898 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.532 4.070 -5.106 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -3.955 3.338 -4.887 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.877 2.122 -2.861 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -6.461 2.757 -3.261 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -4.748 0.952 -5.015 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -6.196 0.481 -4.149 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -7.244 0.958 -6.036 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -7.038 2.595 -5.634 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -5.933 1.830 -6.671 1.00 0.00 H new ATOM 712 N ALA B 14 -2.825 6.300 -1.124 1.00 0.00 N ATOM 713 CA ALA B 14 -1.937 7.396 -0.758 1.00 0.00 C ATOM 714 C ALA B 14 -0.650 6.838 -0.161 1.00 0.00 C ATOM 715 O ALA B 14 0.452 7.277 -0.500 1.00 0.00 O ATOM 716 CB ALA B 14 -2.618 8.337 0.220 1.00 0.00 C ATOM 0 H ALA B 14 -3.711 6.284 -0.619 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.693 7.966 -1.655 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.937 9.147 0.479 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.516 8.751 -0.239 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.890 7.789 1.122 1.00 0.00 H new ATOM 722 N ARG B 15 -0.800 5.843 0.702 1.00 0.00 N ATOM 723 CA ARG B 15 0.343 5.189 1.328 1.00 0.00 C ATOM 724 C ARG B 15 1.104 4.365 0.309 1.00 0.00 C ATOM 725 O ARG B 15 2.327 4.428 0.226 1.00 0.00 O ATOM 726 CB ARG B 15 -0.120 4.267 2.451 1.00 0.00 C ATOM 727 CG ARG B 15 -0.398 4.971 3.758 1.00 0.00 C ATOM 728 CD ARG B 15 0.846 5.650 4.293 1.00 0.00 C ATOM 729 NE ARG B 15 2.014 4.761 4.304 1.00 0.00 N ATOM 730 CZ ARG B 15 3.265 5.184 4.494 1.00 0.00 C ATOM 731 NH1 ARG B 15 3.515 6.481 4.625 1.00 0.00 N ATOM 732 NH2 ARG B 15 4.277 4.320 4.509 1.00 0.00 N ATOM 0 H ARG B 15 -1.705 5.469 0.986 1.00 0.00 H new ATOM 0 HA ARG B 15 0.992 5.965 1.733 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -1.024 3.750 2.131 1.00 0.00 H new ATOM 0 HB3 ARG B 15 0.641 3.505 2.617 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -1.186 5.711 3.615 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -0.766 4.252 4.490 1.00 0.00 H new ATOM 0 HD2 ARG B 15 1.067 6.527 3.684 1.00 0.00 H new ATOM 0 HD3 ARG B 15 0.655 6.005 5.306 1.00 0.00 H new ATOM 0 HE ARG B 15 1.860 3.763 4.158 1.00 0.00 H new ATOM 0 HH11 ARG B 15 2.751 7.155 4.580 1.00 0.00 H new ATOM 0 HH12 ARG B 15 4.472 6.804 4.770 1.00 0.00 H new ATOM 0 HH21 ARG B 15 4.100 3.325 4.374 1.00 0.00 H new ATOM 0 HH22 ARG B 15 5.230 4.653 4.655 1.00 0.00 H new ATOM 746 N ASN B 16 0.354 3.594 -0.457 1.00 0.00 N ATOM 747 CA ASN B 16 0.897 2.731 -1.484 1.00 0.00 C ATOM 748 C ASN B 16 1.717 3.536 -2.474 1.00 0.00 C ATOM 749 O ASN B 16 2.780 3.113 -2.905 1.00 0.00 O ATOM 750 CB ASN B 16 -0.250 2.009 -2.201 1.00 0.00 C ATOM 751 CG ASN B 16 -0.752 0.802 -1.431 1.00 0.00 C ATOM 752 OD1 ASN B 16 -1.126 0.906 -0.267 1.00 0.00 O ATOM 753 ND2 ASN B 16 -0.774 -0.348 -2.077 1.00 0.00 N ATOM 0 H ASN B 16 -0.662 3.551 -0.380 1.00 0.00 H new ATOM 0 HA ASN B 16 1.552 1.993 -1.022 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.074 2.706 -2.354 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.086 1.691 -3.188 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -1.110 -1.190 -1.609 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.455 -0.396 -3.045 1.00 0.00 H new ATOM 760 N TYR B 17 1.209 4.707 -2.809 1.00 0.00 N ATOM 761 CA TYR B 17 1.868 5.611 -3.735 1.00 0.00 C ATOM 762 C TYR B 17 3.239 6.020 -3.214 1.00 0.00 C ATOM 763 O TYR B 17 4.247 5.886 -3.906 1.00 0.00 O ATOM 764 CB TYR B 17 1.000 6.850 -3.923 1.00 0.00 C ATOM 765 CG TYR B 17 1.501 7.802 -4.979 1.00 0.00 C ATOM 766 CD1 TYR B 17 1.587 7.422 -6.310 1.00 0.00 C ATOM 767 CD2 TYR B 17 1.889 9.089 -4.636 1.00 0.00 C ATOM 768 CE1 TYR B 17 2.047 8.301 -7.273 1.00 0.00 C ATOM 769 CE2 TYR B 17 2.350 9.973 -5.589 1.00 0.00 C ATOM 770 CZ TYR B 17 2.426 9.576 -6.907 1.00 0.00 C ATOM 771 OH TYR B 17 2.883 10.455 -7.863 1.00 0.00 O ATOM 0 H TYR B 17 0.324 5.060 -2.445 1.00 0.00 H new ATOM 0 HA TYR B 17 2.005 5.100 -4.688 1.00 0.00 H new ATOM 0 HB2 TYR B 17 -0.011 6.536 -4.183 1.00 0.00 H new ATOM 0 HB3 TYR B 17 0.934 7.381 -2.973 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.290 6.424 -6.599 1.00 0.00 H new ATOM 0 HD2 TYR B 17 1.829 9.404 -3.605 1.00 0.00 H new ATOM 0 HE1 TYR B 17 2.109 7.991 -8.306 1.00 0.00 H new ATOM 0 HE2 TYR B 17 2.650 10.971 -5.304 1.00 0.00 H new ATOM 0 HH TYR B 17 3.107 11.310 -7.440 1.00 0.00 H new ATOM 781 N ALA B 18 3.266 6.523 -1.988 1.00 0.00 N ATOM 782 CA ALA B 18 4.512 6.961 -1.373 1.00 0.00 C ATOM 783 C ALA B 18 5.454 5.791 -1.117 1.00 0.00 C ATOM 784 O ALA B 18 6.661 5.895 -1.338 1.00 0.00 O ATOM 785 CB ALA B 18 4.227 7.703 -0.078 1.00 0.00 C ATOM 0 H ALA B 18 2.441 6.638 -1.400 1.00 0.00 H new ATOM 0 HA ALA B 18 5.007 7.637 -2.070 1.00 0.00 H new ATOM 0 HB1 ALA B 18 5.167 8.025 0.371 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.607 8.575 -0.287 1.00 0.00 H new ATOM 0 HB3 ALA B 18 3.702 7.042 0.612 1.00 0.00 H new ATOM 791 N ALA B 19 4.899 4.683 -0.645 1.00 0.00 N ATOM 792 CA ALA B 19 5.691 3.499 -0.348 1.00 0.00 C ATOM 793 C ALA B 19 6.314 2.912 -1.610 1.00 0.00 C ATOM 794 O ALA B 19 7.479 2.534 -1.601 1.00 0.00 O ATOM 795 CB ALA B 19 4.847 2.462 0.371 1.00 0.00 C ATOM 0 H ALA B 19 3.901 4.580 -0.460 1.00 0.00 H new ATOM 0 HA ALA B 19 6.507 3.799 0.310 1.00 0.00 H new ATOM 0 HB1 ALA B 19 5.455 1.583 0.585 1.00 0.00 H new ATOM 0 HB2 ALA B 19 4.473 2.881 1.305 1.00 0.00 H new ATOM 0 HB3 ALA B 19 4.006 2.176 -0.261 1.00 0.00 H new ATOM 801 N LYS B 20 5.542 2.849 -2.692 1.00 0.00 N ATOM 802 CA LYS B 20 6.039 2.313 -3.961 1.00 0.00 C ATOM 803 C LYS B 20 7.271 3.074 -4.434 1.00 0.00 C ATOM 804 O LYS B 20 8.241 2.476 -4.906 1.00 0.00 O ATOM 805 CB LYS B 20 4.946 2.359 -5.033 1.00 0.00 C ATOM 806 CG LYS B 20 3.972 1.197 -4.943 1.00 0.00 C ATOM 807 CD LYS B 20 2.702 1.447 -5.741 1.00 0.00 C ATOM 808 CE LYS B 20 1.793 0.227 -5.691 1.00 0.00 C ATOM 809 NZ LYS B 20 0.491 0.453 -6.371 1.00 0.00 N ATOM 0 H LYS B 20 4.571 3.161 -2.718 1.00 0.00 H new ATOM 0 HA LYS B 20 6.322 1.274 -3.794 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.395 3.295 -4.941 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.412 2.359 -6.018 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.456 0.291 -5.308 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.714 1.022 -3.899 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.178 2.315 -5.340 1.00 0.00 H new ATOM 0 HD3 LYS B 20 2.955 1.677 -6.776 1.00 0.00 H new ATOM 0 HE2 LYS B 20 2.300 -0.618 -6.157 1.00 0.00 H new ATOM 0 HE3 LYS B 20 1.613 -0.044 -4.651 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 -0.208 -0.233 -6.020 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 0.159 1.418 -6.173 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 0.610 0.332 -7.397 1.00 0.00 H new ATOM 823 N GLN B 21 7.238 4.390 -4.293 1.00 0.00 N ATOM 824 CA GLN B 21 8.363 5.221 -4.693 1.00 0.00 C ATOM 825 C GLN B 21 9.524 5.029 -3.735 1.00 0.00 C ATOM 826 O GLN B 21 10.681 5.018 -4.149 1.00 0.00 O ATOM 827 CB GLN B 21 7.949 6.694 -4.756 1.00 0.00 C ATOM 828 CG GLN B 21 7.425 7.142 -6.116 1.00 0.00 C ATOM 829 CD GLN B 21 6.370 6.218 -6.696 1.00 0.00 C ATOM 830 OE1 GLN B 21 6.673 5.123 -7.170 1.00 0.00 O ATOM 831 NE2 GLN B 21 5.122 6.651 -6.655 1.00 0.00 N ATOM 0 H GLN B 21 6.447 4.904 -3.906 1.00 0.00 H new ATOM 0 HA GLN B 21 8.684 4.917 -5.689 1.00 0.00 H new ATOM 0 HB2 GLN B 21 7.179 6.875 -4.006 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.806 7.312 -4.489 1.00 0.00 H new ATOM 0 HG2 GLN B 21 7.006 8.144 -6.022 1.00 0.00 H new ATOM 0 HG3 GLN B 21 8.260 7.209 -6.813 1.00 0.00 H new ATOM 0 HE21 GLN B 21 4.912 7.565 -6.254 1.00 0.00 H new ATOM 0 HE22 GLN B 21 4.369 6.071 -7.025 1.00 0.00 H new ATOM 840 N LYS B 22 9.210 4.845 -2.458 1.00 0.00 N ATOM 841 CA LYS B 22 10.237 4.618 -1.453 1.00 0.00 C ATOM 842 C LYS B 22 10.929 3.291 -1.710 1.00 0.00 C ATOM 843 O LYS B 22 12.147 3.206 -1.654 1.00 0.00 O ATOM 844 CB LYS B 22 9.647 4.646 -0.039 1.00 0.00 C ATOM 845 CG LYS B 22 9.520 6.045 0.543 1.00 0.00 C ATOM 846 CD LYS B 22 10.487 6.274 1.703 1.00 0.00 C ATOM 847 CE LYS B 22 11.939 6.050 1.294 1.00 0.00 C ATOM 848 NZ LYS B 22 12.898 6.437 2.365 1.00 0.00 N ATOM 0 H LYS B 22 8.256 4.849 -2.097 1.00 0.00 H new ATOM 0 HA LYS B 22 10.968 5.423 -1.525 1.00 0.00 H new ATOM 0 HB2 LYS B 22 8.662 4.179 -0.056 1.00 0.00 H new ATOM 0 HB3 LYS B 22 10.274 4.044 0.619 1.00 0.00 H new ATOM 0 HG2 LYS B 22 9.711 6.781 -0.238 1.00 0.00 H new ATOM 0 HG3 LYS B 22 8.498 6.203 0.887 1.00 0.00 H new ATOM 0 HD2 LYS B 22 10.369 7.291 2.077 1.00 0.00 H new ATOM 0 HD3 LYS B 22 10.234 5.602 2.523 1.00 0.00 H new ATOM 0 HE2 LYS B 22 12.085 4.999 1.042 1.00 0.00 H new ATOM 0 HE3 LYS B 22 12.153 6.626 0.394 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 13.855 6.511 1.964 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 12.619 7.355 2.766 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 12.891 5.716 3.114 1.00 0.00 H new ATOM 862 N VAL B 23 10.147 2.262 -2.012 1.00 0.00 N ATOM 863 CA VAL B 23 10.692 0.938 -2.294 1.00 0.00 C ATOM 864 C VAL B 23 11.685 0.992 -3.447 1.00 0.00 C ATOM 865 O VAL B 23 12.816 0.525 -3.327 1.00 0.00 O ATOM 866 CB VAL B 23 9.573 -0.074 -2.648 1.00 0.00 C ATOM 867 CG1 VAL B 23 10.161 -1.397 -3.120 1.00 0.00 C ATOM 868 CG2 VAL B 23 8.648 -0.298 -1.464 1.00 0.00 C ATOM 0 H VAL B 23 9.130 2.318 -2.068 1.00 0.00 H new ATOM 0 HA VAL B 23 11.199 0.607 -1.388 1.00 0.00 H new ATOM 0 HB VAL B 23 8.989 0.351 -3.464 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.354 -2.088 -3.362 1.00 0.00 H new ATOM 0 HG12 VAL B 23 10.772 -1.228 -4.007 1.00 0.00 H new ATOM 0 HG13 VAL B 23 10.779 -1.823 -2.330 1.00 0.00 H new ATOM 0 HG21 VAL B 23 7.872 -1.012 -1.739 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.221 -0.690 -0.624 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.187 0.647 -1.179 1.00 0.00 H new ATOM 878 N GLN B 24 11.257 1.563 -4.566 1.00 0.00 N ATOM 879 CA GLN B 24 12.115 1.662 -5.741 1.00 0.00 C ATOM 880 C GLN B 24 13.318 2.560 -5.477 1.00 0.00 C ATOM 881 O GLN B 24 14.407 2.318 -6.000 1.00 0.00 O ATOM 882 CB GLN B 24 11.317 2.167 -6.941 1.00 0.00 C ATOM 883 CG GLN B 24 10.158 1.256 -7.312 1.00 0.00 C ATOM 884 CD GLN B 24 9.344 1.789 -8.470 1.00 0.00 C ATOM 885 OE1 GLN B 24 9.818 1.860 -9.605 1.00 0.00 O ATOM 886 NE2 GLN B 24 8.112 2.177 -8.184 1.00 0.00 N ATOM 0 H GLN B 24 10.326 1.963 -4.685 1.00 0.00 H new ATOM 0 HA GLN B 24 12.492 0.664 -5.967 1.00 0.00 H new ATOM 0 HB2 GLN B 24 10.933 3.163 -6.721 1.00 0.00 H new ATOM 0 HB3 GLN B 24 11.983 2.265 -7.798 1.00 0.00 H new ATOM 0 HG2 GLN B 24 10.544 0.270 -7.568 1.00 0.00 H new ATOM 0 HG3 GLN B 24 9.509 1.129 -6.445 1.00 0.00 H new ATOM 0 HE21 GLN B 24 7.762 2.100 -7.229 1.00 0.00 H new ATOM 0 HE22 GLN B 24 7.512 2.554 -8.918 1.00 0.00 H new ATOM 895 N ALA B 25 13.128 3.587 -4.656 1.00 0.00 N ATOM 896 CA ALA B 25 14.217 4.503 -4.325 1.00 0.00 C ATOM 897 C ALA B 25 15.220 3.829 -3.396 1.00 0.00 C ATOM 898 O ALA B 25 16.433 3.934 -3.584 1.00 0.00 O ATOM 899 CB ALA B 25 13.676 5.771 -3.685 1.00 0.00 C ATOM 0 H ALA B 25 12.238 3.807 -4.210 1.00 0.00 H new ATOM 0 HA ALA B 25 14.727 4.773 -5.250 1.00 0.00 H new ATOM 0 HB1 ALA B 25 14.503 6.440 -3.446 1.00 0.00 H new ATOM 0 HB2 ALA B 25 12.997 6.267 -4.378 1.00 0.00 H new ATOM 0 HB3 ALA B 25 13.140 5.517 -2.771 1.00 0.00 H new ATOM 905 N LEU B 26 14.702 3.133 -2.397 1.00 0.00 N ATOM 906 CA LEU B 26 15.535 2.429 -1.432 1.00 0.00 C ATOM 907 C LEU B 26 16.308 1.308 -2.104 1.00 0.00 C ATOM 908 O LEU B 26 17.490 1.122 -1.847 1.00 0.00 O ATOM 909 CB LEU B 26 14.677 1.847 -0.310 1.00 0.00 C ATOM 910 CG LEU B 26 13.998 2.863 0.600 1.00 0.00 C ATOM 911 CD1 LEU B 26 13.084 2.156 1.583 1.00 0.00 C ATOM 912 CD2 LEU B 26 15.040 3.679 1.334 1.00 0.00 C ATOM 0 H LEU B 26 13.700 3.039 -2.232 1.00 0.00 H new ATOM 0 HA LEU B 26 16.240 3.147 -1.013 1.00 0.00 H new ATOM 0 HB2 LEU B 26 13.908 1.216 -0.756 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.304 1.200 0.303 1.00 0.00 H new ATOM 0 HG LEU B 26 13.394 3.537 -0.008 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.604 2.892 2.228 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.322 1.601 1.036 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.668 1.466 2.192 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.545 4.403 1.982 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.662 3.017 1.937 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.664 4.206 0.612 1.00 0.00 H new ATOM 924 N ARG B 27 15.632 0.560 -2.961 1.00 0.00 N ATOM 925 CA ARG B 27 16.253 -0.549 -3.669 1.00 0.00 C ATOM 926 C ARG B 27 17.331 -0.051 -4.629 1.00 0.00 C ATOM 927 O ARG B 27 18.278 -0.768 -4.951 1.00 0.00 O ATOM 928 CB ARG B 27 15.182 -1.325 -4.429 1.00 0.00 C ATOM 929 CG ARG B 27 15.049 -2.767 -3.988 1.00 0.00 C ATOM 930 CD ARG B 27 13.671 -3.314 -4.312 1.00 0.00 C ATOM 931 NE ARG B 27 13.614 -4.768 -4.172 1.00 0.00 N ATOM 932 CZ ARG B 27 14.158 -5.626 -5.037 1.00 0.00 C ATOM 933 NH1 ARG B 27 14.692 -5.187 -6.172 1.00 0.00 N ATOM 934 NH2 ARG B 27 14.129 -6.929 -4.791 1.00 0.00 N ATOM 0 H ARG B 27 14.647 0.702 -3.184 1.00 0.00 H new ATOM 0 HA ARG B 27 16.732 -1.206 -2.943 1.00 0.00 H new ATOM 0 HB2 ARG B 27 14.222 -0.825 -4.300 1.00 0.00 H new ATOM 0 HB3 ARG B 27 15.414 -1.300 -5.494 1.00 0.00 H new ATOM 0 HG2 ARG B 27 15.809 -3.373 -4.481 1.00 0.00 H new ATOM 0 HG3 ARG B 27 15.230 -2.840 -2.916 1.00 0.00 H new ATOM 0 HD2 ARG B 27 12.935 -2.857 -3.651 1.00 0.00 H new ATOM 0 HD3 ARG B 27 13.401 -3.037 -5.331 1.00 0.00 H new ATOM 0 HE ARG B 27 13.127 -5.151 -3.361 1.00 0.00 H new ATOM 0 HH11 ARG B 27 14.687 -4.190 -6.386 1.00 0.00 H new ATOM 0 HH12 ARG B 27 15.107 -5.847 -6.830 1.00 0.00 H new ATOM 0 HH21 ARG B 27 13.690 -7.277 -3.939 1.00 0.00 H new ATOM 0 HH22 ARG B 27 14.546 -7.583 -5.454 1.00 0.00 H new ATOM 948 N HIS B 28 17.184 1.179 -5.079 1.00 0.00 N ATOM 949 CA HIS B 28 18.142 1.771 -5.993 1.00 0.00 C ATOM 950 C HIS B 28 19.354 2.300 -5.232 1.00 0.00 C ATOM 951 O HIS B 28 20.490 2.189 -5.691 1.00 0.00 O ATOM 952 CB HIS B 28 17.479 2.907 -6.763 1.00 0.00 C ATOM 953 CG HIS B 28 18.296 3.428 -7.904 1.00 0.00 C ATOM 954 ND1 HIS B 28 18.660 2.673 -8.996 1.00 0.00 N ATOM 955 CD2 HIS B 28 18.821 4.662 -8.110 1.00 0.00 C ATOM 956 CE1 HIS B 28 19.375 3.452 -9.815 1.00 0.00 C ATOM 957 NE2 HIS B 28 19.502 4.671 -9.323 1.00 0.00 N ATOM 0 H HIS B 28 16.408 1.790 -4.826 1.00 0.00 H new ATOM 0 HA HIS B 28 18.479 1.005 -6.691 1.00 0.00 H new ATOM 0 HB2 HIS B 28 16.519 2.561 -7.145 1.00 0.00 H new ATOM 0 HB3 HIS B 28 17.271 3.726 -6.075 1.00 0.00 H new ATOM 0 HD2 HIS B 28 18.725 5.503 -7.439 1.00 0.00 H new ATOM 0 HE1 HIS B 28 19.794 3.127 -10.756 1.00 0.00 H new ATOM 0 HE2 HIS B 28 19.997 5.457 -9.745 1.00 0.00 H new ATOM 965 N LYS B 29 19.094 2.897 -4.077 1.00 0.00 N ATOM 966 CA LYS B 29 20.151 3.477 -3.260 1.00 0.00 C ATOM 967 C LYS B 29 20.850 2.427 -2.399 1.00 0.00 C ATOM 968 O LYS B 29 22.072 2.445 -2.253 1.00 0.00 O ATOM 969 CB LYS B 29 19.572 4.573 -2.361 1.00 0.00 C ATOM 970 CG LYS B 29 20.624 5.488 -1.758 1.00 0.00 C ATOM 971 CD LYS B 29 20.009 6.500 -0.802 1.00 0.00 C ATOM 972 CE LYS B 29 21.064 7.425 -0.220 1.00 0.00 C ATOM 973 NZ LYS B 29 22.058 6.700 0.611 1.00 0.00 N ATOM 0 H LYS B 29 18.158 2.992 -3.684 1.00 0.00 H new ATOM 0 HA LYS B 29 20.892 3.902 -3.937 1.00 0.00 H new ATOM 0 HB2 LYS B 29 18.871 5.173 -2.941 1.00 0.00 H new ATOM 0 HB3 LYS B 29 19.004 4.107 -1.556 1.00 0.00 H new ATOM 0 HG2 LYS B 29 21.365 4.890 -1.228 1.00 0.00 H new ATOM 0 HG3 LYS B 29 21.150 6.013 -2.555 1.00 0.00 H new ATOM 0 HD2 LYS B 29 19.257 7.089 -1.327 1.00 0.00 H new ATOM 0 HD3 LYS B 29 19.497 5.976 0.005 1.00 0.00 H new ATOM 0 HE2 LYS B 29 21.579 7.940 -1.031 1.00 0.00 H new ATOM 0 HE3 LYS B 29 20.578 8.190 0.385 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 22.640 7.386 1.133 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 21.562 6.083 1.285 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 22.669 6.123 -0.002 1.00 0.00 H new ATOM 987 N CYS B 30 20.070 1.533 -1.811 1.00 0.00 N ATOM 988 CA CYS B 30 20.612 0.495 -0.937 1.00 0.00 C ATOM 989 C CYS B 30 19.911 -0.845 -1.142 1.00 0.00 C ATOM 990 O CYS B 30 19.482 -1.488 -0.180 1.00 0.00 O ATOM 991 CB CYS B 30 20.467 0.913 0.529 1.00 0.00 C ATOM 992 SG CYS B 30 21.492 2.341 1.019 1.00 0.00 S ATOM 0 H CYS B 30 19.056 1.503 -1.921 1.00 0.00 H new ATOM 0 HA CYS B 30 21.665 0.375 -1.193 1.00 0.00 H new ATOM 0 HB2 CYS B 30 19.421 1.150 0.723 1.00 0.00 H new ATOM 0 HB3 CYS B 30 20.724 0.064 1.162 1.00 0.00 H new ATOM 997 N GLY B 31 19.799 -1.273 -2.387 1.00 0.00 N ATOM 998 CA GLY B 31 19.155 -2.539 -2.667 1.00 0.00 C ATOM 999 C GLY B 31 19.997 -3.410 -3.570 1.00 0.00 C ATOM 1000 O GLY B 31 20.270 -3.044 -4.715 1.00 0.00 O ATOM 0 H GLY B 31 20.140 -0.771 -3.207 1.00 0.00 H new ATOM 0 HA2 GLY B 31 18.963 -3.064 -1.731 1.00 0.00 H new ATOM 0 HA3 GLY B 31 18.187 -2.359 -3.135 1.00 0.00 H new HETATM 1004 N NH2 B 32 20.424 -4.554 -3.067 1.00 0.00 N TER 1007 NH2 B 32