USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=7 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= -1.75 X(o=-3.7,f=-4) USER MOD Set 1.2: B 16 ASN : amide:sc= -1.93! C(o=-3.7!,f=-5.2!) USER MOD Single : A 4 GLN : amide:sc= -1.24! K(o=-1.2!,f=0) USER MOD Single : A 7 LYS NZ :NH3+ -166:sc= -0.0214 (180deg=-0.217) USER MOD Single : A 11 GLN : amide:sc= 1.04 K(o=1,f=-0.099) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc=-0.00234 X(o=-0.0023,f=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,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= -3.03! C(o=-3!,f=-2.6!) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 GLN : amide:sc= -0.877 K(o=-0.88,f=-3.6!) USER MOD Single : B 13 LYS NZ :NH3+ 177:sc= 1.26 (180deg=1.19) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ -160:sc= -0.073 (180deg=-0.391) USER MOD Single : B 21 GLN : amide:sc= 0.571 K(o=0.57,f=0) USER MOD Single : B 22 LYS NZ :NH3+ -179:sc= 1.17 (180deg=1.16) USER MOD Single : B 24 GLN : amide:sc= 0.00301 X(o=0.003,f=0) USER MOD Single : B 28 HIS : no HD1:sc= -0.297 X(o=-0.3,f=-0.0065) USER MOD Single : B 29 LYS NZ :NH3+ -172:sc= 0.611 (180deg=0.572) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -19.986 0.372 -5.076 1.00 0.00 C HETATM 2 O ACE A 0 -20.610 0.896 -4.151 1.00 0.00 O HETATM 3 CH3 ACE A 0 -19.320 1.223 -6.148 1.00 0.00 C HETATM 0 H1 ACE A 0 -18.247 1.030 -6.151 1.00 0.00 H new HETATM 0 H2 ACE A 0 -19.737 0.972 -7.123 1.00 0.00 H new HETATM 0 H3 ACE A 0 -19.498 2.278 -5.938 1.00 0.00 H new ATOM 7 N GLU A 1 -19.856 -0.940 -5.202 1.00 0.00 N ATOM 8 CA GLU A 1 -20.448 -1.855 -4.239 1.00 0.00 C ATOM 9 C GLU A 1 -19.459 -2.171 -3.121 1.00 0.00 C ATOM 10 O GLU A 1 -18.241 -2.096 -3.318 1.00 0.00 O ATOM 11 CB GLU A 1 -20.900 -3.140 -4.941 1.00 0.00 C ATOM 12 CG GLU A 1 -21.645 -4.110 -4.038 1.00 0.00 C ATOM 13 CD GLU A 1 -22.873 -3.501 -3.381 1.00 0.00 C ATOM 14 OE1 GLU A 1 -23.252 -2.363 -3.726 1.00 0.00 O ATOM 15 OE2 GLU A 1 -23.459 -4.160 -2.500 1.00 0.00 O ATOM 0 H GLU A 1 -19.347 -1.394 -5.960 1.00 0.00 H new ATOM 0 HA GLU A 1 -21.321 -1.377 -3.794 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -21.542 -2.876 -5.781 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -20.026 -3.643 -5.354 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -21.948 -4.979 -4.622 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -20.967 -4.467 -3.263 1.00 0.00 H new ATOM 22 N VAL A 2 -19.992 -2.525 -1.955 1.00 0.00 N ATOM 23 CA VAL A 2 -19.178 -2.854 -0.789 1.00 0.00 C ATOM 24 C VAL A 2 -18.163 -3.943 -1.122 1.00 0.00 C ATOM 25 O VAL A 2 -16.966 -3.778 -0.892 1.00 0.00 O ATOM 26 CB VAL A 2 -20.054 -3.336 0.391 1.00 0.00 C ATOM 27 CG1 VAL A 2 -19.228 -3.457 1.663 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.240 -2.406 0.607 1.00 0.00 C ATOM 0 H VAL A 2 -20.997 -2.592 -1.792 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.655 -1.942 -0.499 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.441 -4.323 0.139 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -19.865 -3.797 2.479 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.423 -4.175 1.507 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -18.804 -2.485 1.915 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -21.839 -2.768 1.442 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.879 -1.401 0.828 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.852 -2.381 -0.295 1.00 0.00 H new ATOM 38 N ALA A 3 -18.653 -5.052 -1.666 1.00 0.00 N ATOM 39 CA ALA A 3 -17.805 -6.180 -2.034 1.00 0.00 C ATOM 40 C ALA A 3 -16.671 -5.758 -2.962 1.00 0.00 C ATOM 41 O ALA A 3 -15.546 -6.243 -2.845 1.00 0.00 O ATOM 42 CB ALA A 3 -18.640 -7.263 -2.690 1.00 0.00 C ATOM 0 H ALA A 3 -19.644 -5.194 -1.863 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.355 -6.569 -1.121 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.999 -8.102 -2.962 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.407 -7.603 -1.994 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -19.115 -6.864 -3.586 1.00 0.00 H new ATOM 48 N GLN A 4 -16.971 -4.844 -3.875 1.00 0.00 N ATOM 49 CA GLN A 4 -15.979 -4.341 -4.819 1.00 0.00 C ATOM 50 C GLN A 4 -14.871 -3.603 -4.079 1.00 0.00 C ATOM 51 O GLN A 4 -13.684 -3.835 -4.313 1.00 0.00 O ATOM 52 CB GLN A 4 -16.641 -3.392 -5.814 1.00 0.00 C ATOM 53 CG GLN A 4 -17.817 -4.011 -6.560 1.00 0.00 C ATOM 54 CD GLN A 4 -17.406 -5.112 -7.524 1.00 0.00 C ATOM 55 OE1 GLN A 4 -18.223 -5.948 -7.908 1.00 0.00 O ATOM 56 NE2 GLN A 4 -16.156 -5.101 -7.956 1.00 0.00 N ATOM 0 H GLN A 4 -17.898 -4.433 -3.983 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.549 -5.188 -5.354 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -16.985 -2.505 -5.283 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.896 -3.061 -6.538 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.524 -4.417 -5.836 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -18.339 -3.230 -7.113 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -15.505 -4.393 -7.616 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -15.843 -5.801 -8.629 1.00 0.00 H new ATOM 65 N LEU A 5 -15.278 -2.715 -3.183 1.00 0.00 N ATOM 66 CA LEU A 5 -14.350 -1.932 -2.391 1.00 0.00 C ATOM 67 C LEU A 5 -13.548 -2.833 -1.463 1.00 0.00 C ATOM 68 O LEU A 5 -12.365 -2.608 -1.246 1.00 0.00 O ATOM 69 CB LEU A 5 -15.117 -0.884 -1.598 1.00 0.00 C ATOM 70 CG LEU A 5 -15.730 0.233 -2.440 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.626 1.100 -1.581 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.642 1.073 -3.089 1.00 0.00 C ATOM 0 H LEU A 5 -16.260 -2.520 -2.987 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.648 -1.428 -3.056 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.913 -1.380 -1.042 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.445 -0.440 -0.864 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.330 -0.217 -3.231 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.058 1.893 -2.191 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.425 0.491 -1.159 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.041 1.541 -0.774 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.099 1.863 -3.685 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.016 1.518 -2.316 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.030 0.441 -3.733 1.00 0.00 H new ATOM 84 N GLU A 6 -14.197 -3.867 -0.944 1.00 0.00 N ATOM 85 CA GLU A 6 -13.543 -4.825 -0.065 1.00 0.00 C ATOM 86 C GLU A 6 -12.379 -5.492 -0.786 1.00 0.00 C ATOM 87 O GLU A 6 -11.298 -5.658 -0.222 1.00 0.00 O ATOM 88 CB GLU A 6 -14.551 -5.879 0.397 1.00 0.00 C ATOM 89 CG GLU A 6 -15.480 -5.394 1.492 1.00 0.00 C ATOM 90 CD GLU A 6 -14.960 -5.747 2.869 1.00 0.00 C ATOM 91 OE1 GLU A 6 -14.922 -6.952 3.196 1.00 0.00 O ATOM 92 OE2 GLU A 6 -14.569 -4.835 3.629 1.00 0.00 O ATOM 0 H GLU A 6 -15.182 -4.064 -1.119 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.156 -4.298 0.807 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.147 -6.199 -0.458 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.010 -6.755 0.754 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.599 -4.313 1.415 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.467 -5.835 1.352 1.00 0.00 H new ATOM 99 N LYS A 7 -12.603 -5.844 -2.050 1.00 0.00 N ATOM 100 CA LYS A 7 -11.569 -6.469 -2.865 1.00 0.00 C ATOM 101 C LYS A 7 -10.444 -5.475 -3.127 1.00 0.00 C ATOM 102 O LYS A 7 -9.275 -5.841 -3.213 1.00 0.00 O ATOM 103 CB LYS A 7 -12.157 -6.945 -4.194 1.00 0.00 C ATOM 104 CG LYS A 7 -13.220 -8.019 -4.043 1.00 0.00 C ATOM 105 CD LYS A 7 -13.965 -8.246 -5.346 1.00 0.00 C ATOM 106 CE LYS A 7 -14.957 -9.388 -5.232 1.00 0.00 C ATOM 107 NZ LYS A 7 -14.276 -10.695 -5.029 1.00 0.00 N ATOM 0 H LYS A 7 -13.492 -5.706 -2.530 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.171 -7.329 -2.327 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.588 -6.091 -4.717 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.352 -7.329 -4.820 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -12.755 -8.951 -3.721 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.925 -7.728 -3.264 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -14.491 -7.334 -5.629 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -13.251 -8.462 -6.141 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -15.635 -9.199 -4.400 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -15.566 -9.432 -6.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -14.953 -11.468 -5.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -13.484 -10.781 -5.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -13.914 -10.751 -4.055 1.00 0.00 H new ATOM 121 N GLU A 8 -10.820 -4.212 -3.247 1.00 0.00 N ATOM 122 CA GLU A 8 -9.875 -3.138 -3.497 1.00 0.00 C ATOM 123 C GLU A 8 -9.067 -2.825 -2.237 1.00 0.00 C ATOM 124 O GLU A 8 -7.851 -2.636 -2.297 1.00 0.00 O ATOM 125 CB GLU A 8 -10.647 -1.905 -3.955 1.00 0.00 C ATOM 126 CG GLU A 8 -9.776 -0.760 -4.416 1.00 0.00 C ATOM 127 CD GLU A 8 -9.040 -1.072 -5.701 1.00 0.00 C ATOM 128 OE1 GLU A 8 -9.705 -1.295 -6.731 1.00 0.00 O ATOM 129 OE2 GLU A 8 -7.794 -1.091 -5.692 1.00 0.00 O ATOM 0 H GLU A 8 -11.789 -3.903 -3.174 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.174 -3.443 -4.273 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.313 -2.190 -4.770 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.276 -1.560 -3.135 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.394 0.126 -4.561 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.053 -0.521 -3.636 1.00 0.00 H new ATOM 136 N VAL A 9 -9.746 -2.788 -1.097 1.00 0.00 N ATOM 137 CA VAL A 9 -9.091 -2.521 0.172 1.00 0.00 C ATOM 138 C VAL A 9 -8.102 -3.638 0.473 1.00 0.00 C ATOM 139 O VAL A 9 -6.961 -3.385 0.852 1.00 0.00 O ATOM 140 CB VAL A 9 -10.113 -2.380 1.328 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.414 -2.329 2.678 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.960 -1.130 1.141 1.00 0.00 C ATOM 0 H VAL A 9 -10.752 -2.940 -1.028 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.562 -1.571 0.091 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.759 -3.258 1.307 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.157 -2.230 3.469 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.845 -3.246 2.828 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.738 -1.474 2.706 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.672 -1.047 1.962 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.315 -0.252 1.130 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.501 -1.195 0.197 1.00 0.00 H new ATOM 152 N ALA A 10 -8.540 -4.873 0.255 1.00 0.00 N ATOM 153 CA ALA A 10 -7.688 -6.035 0.468 1.00 0.00 C ATOM 154 C ALA A 10 -6.521 -6.032 -0.518 1.00 0.00 C ATOM 155 O ALA A 10 -5.434 -6.521 -0.212 1.00 0.00 O ATOM 156 CB ALA A 10 -8.493 -7.321 0.335 1.00 0.00 C ATOM 0 H ALA A 10 -9.481 -5.094 -0.069 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.286 -5.984 1.480 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.839 -8.178 0.497 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.292 -7.328 1.076 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.925 -7.378 -0.664 1.00 0.00 H new ATOM 162 N GLN A 11 -6.759 -5.450 -1.690 1.00 0.00 N ATOM 163 CA GLN A 11 -5.746 -5.346 -2.727 1.00 0.00 C ATOM 164 C GLN A 11 -4.634 -4.436 -2.245 1.00 0.00 C ATOM 165 O GLN A 11 -3.455 -4.795 -2.254 1.00 0.00 O ATOM 166 CB GLN A 11 -6.364 -4.759 -4.002 1.00 0.00 C ATOM 167 CG GLN A 11 -5.414 -4.721 -5.194 1.00 0.00 C ATOM 168 CD GLN A 11 -4.893 -6.091 -5.583 1.00 0.00 C ATOM 169 OE1 GLN A 11 -5.666 -7.007 -5.863 1.00 0.00 O ATOM 170 NE2 GLN A 11 -3.578 -6.236 -5.626 1.00 0.00 N ATOM 0 H GLN A 11 -7.658 -5.039 -1.944 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.348 -6.337 -2.945 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.243 -5.345 -4.270 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.708 -3.746 -3.793 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.928 -4.279 -6.047 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.571 -4.072 -4.959 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.970 -5.452 -5.387 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.172 -7.131 -5.899 1.00 0.00 H new ATOM 179 N ALA A 12 -5.035 -3.247 -1.827 1.00 0.00 N ATOM 180 CA ALA A 12 -4.104 -2.251 -1.339 1.00 0.00 C ATOM 181 C ALA A 12 -3.415 -2.703 -0.060 1.00 0.00 C ATOM 182 O ALA A 12 -2.208 -2.540 0.077 1.00 0.00 O ATOM 183 CB ALA A 12 -4.818 -0.933 -1.125 1.00 0.00 C ATOM 0 H ALA A 12 -6.010 -2.949 -1.817 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.329 -2.117 -2.094 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.109 -0.191 -0.758 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.244 -0.593 -2.069 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.616 -1.066 -0.394 1.00 0.00 H new ATOM 189 N GLU A 13 -4.182 -3.272 0.865 1.00 0.00 N ATOM 190 CA GLU A 13 -3.639 -3.753 2.134 1.00 0.00 C ATOM 191 C GLU A 13 -2.533 -4.778 1.914 1.00 0.00 C ATOM 192 O GLU A 13 -1.467 -4.688 2.527 1.00 0.00 O ATOM 193 CB GLU A 13 -4.749 -4.373 2.988 1.00 0.00 C ATOM 194 CG GLU A 13 -5.537 -3.372 3.821 1.00 0.00 C ATOM 195 CD GLU A 13 -4.748 -2.829 5.001 1.00 0.00 C ATOM 196 OE1 GLU A 13 -3.554 -3.172 5.140 1.00 0.00 O ATOM 197 OE2 GLU A 13 -5.326 -2.061 5.802 1.00 0.00 O ATOM 0 H GLU A 13 -5.187 -3.412 0.760 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.214 -2.895 2.655 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.439 -4.905 2.334 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.307 -5.113 3.655 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.846 -2.542 3.185 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.446 -3.849 4.188 1.00 0.00 H new ATOM 204 N ALA A 14 -2.788 -5.751 1.042 1.00 0.00 N ATOM 205 CA ALA A 14 -1.808 -6.791 0.750 1.00 0.00 C ATOM 206 C ALA A 14 -0.536 -6.188 0.172 1.00 0.00 C ATOM 207 O ALA A 14 0.571 -6.535 0.590 1.00 0.00 O ATOM 208 CB ALA A 14 -2.391 -7.823 -0.208 1.00 0.00 C ATOM 0 H ALA A 14 -3.664 -5.840 0.527 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.555 -7.291 1.685 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.645 -8.591 -0.414 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.270 -8.283 0.244 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.676 -7.334 -1.140 1.00 0.00 H new ATOM 214 N GLU A 15 -0.701 -5.271 -0.777 1.00 0.00 N ATOM 215 CA GLU A 15 0.433 -4.605 -1.399 1.00 0.00 C ATOM 216 C GLU A 15 1.162 -3.750 -0.376 1.00 0.00 C ATOM 217 O GLU A 15 2.377 -3.838 -0.241 1.00 0.00 O ATOM 218 CB GLU A 15 -0.023 -3.720 -2.555 1.00 0.00 C ATOM 219 CG GLU A 15 -0.574 -4.487 -3.740 1.00 0.00 C ATOM 220 CD GLU A 15 -1.287 -3.589 -4.731 1.00 0.00 C ATOM 221 OE1 GLU A 15 -1.325 -2.357 -4.513 1.00 0.00 O ATOM 222 OE2 GLU A 15 -1.808 -4.106 -5.739 1.00 0.00 O ATOM 0 H GLU A 15 -1.611 -4.974 -1.130 1.00 0.00 H new ATOM 0 HA GLU A 15 1.104 -5.373 -1.784 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.788 -3.033 -2.193 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.819 -3.113 -2.888 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.242 -5.005 -4.245 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.265 -5.251 -3.385 1.00 0.00 H new ATOM 229 N ASN A 16 0.400 -2.932 0.343 1.00 0.00 N ATOM 230 CA ASN A 16 0.941 -2.044 1.369 1.00 0.00 C ATOM 231 C ASN A 16 1.802 -2.830 2.351 1.00 0.00 C ATOM 232 O ASN A 16 2.913 -2.423 2.693 1.00 0.00 O ATOM 233 CB ASN A 16 -0.216 -1.363 2.113 1.00 0.00 C ATOM 234 CG ASN A 16 0.204 -0.144 2.914 1.00 0.00 C ATOM 235 OD1 ASN A 16 1.063 -0.220 3.784 1.00 0.00 O ATOM 236 ND2 ASN A 16 -0.424 0.993 2.641 1.00 0.00 N ATOM 0 H ASN A 16 -0.612 -2.865 0.231 1.00 0.00 H new ATOM 0 HA ASN A 16 1.564 -1.286 0.894 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.976 -1.067 1.390 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.679 -2.086 2.785 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.196 1.839 3.163 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.134 1.020 1.910 1.00 0.00 H new ATOM 243 N TYR A 17 1.280 -3.974 2.778 1.00 0.00 N ATOM 244 CA TYR A 17 1.985 -4.849 3.705 1.00 0.00 C ATOM 245 C TYR A 17 3.332 -5.276 3.129 1.00 0.00 C ATOM 246 O TYR A 17 4.335 -5.324 3.841 1.00 0.00 O ATOM 247 CB TYR A 17 1.129 -6.083 4.006 1.00 0.00 C ATOM 248 CG TYR A 17 1.742 -7.034 5.009 1.00 0.00 C ATOM 249 CD1 TYR A 17 2.125 -6.601 6.272 1.00 0.00 C ATOM 250 CD2 TYR A 17 1.932 -8.369 4.690 1.00 0.00 C ATOM 251 CE1 TYR A 17 2.678 -7.477 7.187 1.00 0.00 C ATOM 252 CE2 TYR A 17 2.484 -9.247 5.597 1.00 0.00 C ATOM 253 CZ TYR A 17 2.856 -8.798 6.842 1.00 0.00 C ATOM 254 OH TYR A 17 3.402 -9.678 7.747 1.00 0.00 O ATOM 0 H TYR A 17 0.363 -4.319 2.494 1.00 0.00 H new ATOM 0 HA TYR A 17 2.166 -4.301 4.629 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.158 -5.756 4.379 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.948 -6.621 3.076 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.989 -5.564 6.543 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.642 -8.728 3.713 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.969 -7.127 8.167 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.624 -10.284 5.331 1.00 0.00 H new ATOM 0 HH TYR A 17 3.457 -10.570 7.344 1.00 0.00 H new ATOM 264 N GLN A 18 3.349 -5.576 1.835 1.00 0.00 N ATOM 265 CA GLN A 18 4.574 -5.993 1.165 1.00 0.00 C ATOM 266 C GLN A 18 5.521 -4.818 0.962 1.00 0.00 C ATOM 267 O GLN A 18 6.734 -4.960 1.113 1.00 0.00 O ATOM 268 CB GLN A 18 4.263 -6.641 -0.182 1.00 0.00 C ATOM 269 CG GLN A 18 3.541 -7.971 -0.065 1.00 0.00 C ATOM 270 CD GLN A 18 3.362 -8.649 -1.405 1.00 0.00 C ATOM 271 OE1 GLN A 18 2.670 -8.141 -2.287 1.00 0.00 O ATOM 272 NE2 GLN A 18 3.998 -9.797 -1.572 1.00 0.00 N ATOM 0 H GLN A 18 2.529 -5.538 1.230 1.00 0.00 H new ATOM 0 HA GLN A 18 5.062 -6.725 1.808 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.653 -5.957 -0.773 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.195 -6.790 -0.728 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.101 -8.628 0.600 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.564 -7.812 0.392 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.561 -10.183 -0.814 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.925 -10.296 -2.458 1.00 0.00 H new ATOM 281 N LEU A 19 4.967 -3.665 0.614 1.00 0.00 N ATOM 282 CA LEU A 19 5.775 -2.472 0.386 1.00 0.00 C ATOM 283 C LEU A 19 6.485 -2.075 1.666 1.00 0.00 C ATOM 284 O LEU A 19 7.689 -1.843 1.662 1.00 0.00 O ATOM 285 CB LEU A 19 4.913 -1.303 -0.108 1.00 0.00 C ATOM 286 CG LEU A 19 3.887 -1.627 -1.197 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.262 -0.351 -1.727 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.508 -2.421 -2.333 1.00 0.00 C ATOM 0 H LEU A 19 3.965 -3.529 0.483 1.00 0.00 H new ATOM 0 HA LEU A 19 6.510 -2.706 -0.384 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.383 -0.884 0.747 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.576 -0.524 -0.484 1.00 0.00 H new ATOM 0 HG LEU A 19 3.110 -2.245 -0.747 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.534 -0.596 -2.501 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.763 0.175 -0.913 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.039 0.287 -2.149 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.749 -2.632 -3.087 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.315 -1.842 -2.783 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.906 -3.359 -1.946 1.00 0.00 H new ATOM 300 N GLU A 20 5.740 -2.016 2.767 1.00 0.00 N ATOM 301 CA GLU A 20 6.320 -1.659 4.053 1.00 0.00 C ATOM 302 C GLU A 20 7.362 -2.692 4.467 1.00 0.00 C ATOM 303 O GLU A 20 8.401 -2.346 5.033 1.00 0.00 O ATOM 304 CB GLU A 20 5.244 -1.540 5.132 1.00 0.00 C ATOM 305 CG GLU A 20 4.279 -0.385 4.912 1.00 0.00 C ATOM 306 CD GLU A 20 3.767 0.176 6.218 1.00 0.00 C ATOM 307 OE1 GLU A 20 4.586 0.691 7.005 1.00 0.00 O ATOM 308 OE2 GLU A 20 2.553 0.086 6.486 1.00 0.00 O ATOM 0 H GLU A 20 4.739 -2.210 2.792 1.00 0.00 H new ATOM 0 HA GLU A 20 6.802 -0.687 3.945 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.679 -2.471 5.172 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.727 -1.418 6.102 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.778 0.403 4.349 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.438 -0.724 4.308 1.00 0.00 H new ATOM 315 N GLN A 21 7.084 -3.955 4.161 1.00 0.00 N ATOM 316 CA GLN A 21 7.999 -5.041 4.479 1.00 0.00 C ATOM 317 C GLN A 21 9.307 -4.838 3.720 1.00 0.00 C ATOM 318 O GLN A 21 10.395 -4.953 4.288 1.00 0.00 O ATOM 319 CB GLN A 21 7.363 -6.387 4.120 1.00 0.00 C ATOM 320 CG GLN A 21 8.158 -7.591 4.594 1.00 0.00 C ATOM 321 CD GLN A 21 7.473 -8.903 4.269 1.00 0.00 C ATOM 322 OE1 GLN A 21 7.272 -9.246 3.104 1.00 0.00 O ATOM 323 NE2 GLN A 21 7.104 -9.646 5.301 1.00 0.00 N ATOM 0 H GLN A 21 6.228 -4.251 3.691 1.00 0.00 H new ATOM 0 HA GLN A 21 8.209 -5.041 5.549 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.363 -6.432 4.552 1.00 0.00 H new ATOM 0 HB3 GLN A 21 7.246 -6.445 3.038 1.00 0.00 H new ATOM 0 HG2 GLN A 21 9.145 -7.576 4.131 1.00 0.00 H new ATOM 0 HG3 GLN A 21 8.310 -7.521 5.671 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.289 -9.326 6.252 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.635 -10.538 5.145 1.00 0.00 H new ATOM 332 N GLU A 22 9.179 -4.504 2.440 1.00 0.00 N ATOM 333 CA GLU A 22 10.332 -4.249 1.591 1.00 0.00 C ATOM 334 C GLU A 22 11.060 -2.986 2.048 1.00 0.00 C ATOM 335 O GLU A 22 12.286 -2.977 2.162 1.00 0.00 O ATOM 336 CB GLU A 22 9.894 -4.127 0.129 1.00 0.00 C ATOM 337 CG GLU A 22 11.010 -3.701 -0.806 1.00 0.00 C ATOM 338 CD GLU A 22 11.019 -4.472 -2.109 1.00 0.00 C ATOM 339 OE1 GLU A 22 10.166 -5.371 -2.278 1.00 0.00 O ATOM 340 OE2 GLU A 22 11.882 -4.185 -2.967 1.00 0.00 O ATOM 0 H GLU A 22 8.281 -4.404 1.967 1.00 0.00 H new ATOM 0 HA GLU A 22 11.023 -5.088 1.674 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.499 -5.086 -0.204 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.080 -3.406 0.061 1.00 0.00 H new ATOM 0 HG2 GLU A 22 10.910 -2.637 -1.021 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.968 -3.836 -0.304 1.00 0.00 H new ATOM 347 N VAL A 23 10.297 -1.928 2.328 1.00 0.00 N ATOM 348 CA VAL A 23 10.871 -0.670 2.794 1.00 0.00 C ATOM 349 C VAL A 23 11.698 -0.901 4.054 1.00 0.00 C ATOM 350 O VAL A 23 12.812 -0.394 4.174 1.00 0.00 O ATOM 351 CB VAL A 23 9.776 0.394 3.071 1.00 0.00 C ATOM 352 CG1 VAL A 23 10.331 1.559 3.882 1.00 0.00 C ATOM 353 CG2 VAL A 23 9.186 0.899 1.760 1.00 0.00 C ATOM 0 H VAL A 23 9.281 -1.920 2.239 1.00 0.00 H new ATOM 0 HA VAL A 23 11.515 -0.291 2.001 1.00 0.00 H new ATOM 0 HB VAL A 23 8.988 -0.080 3.656 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.540 2.288 4.060 1.00 0.00 H new ATOM 0 HG12 VAL A 23 10.707 1.191 4.837 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.143 2.032 3.330 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.419 1.645 1.969 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.974 1.349 1.156 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.742 0.065 1.216 1.00 0.00 H new ATOM 363 N ALA A 24 11.155 -1.685 4.978 1.00 0.00 N ATOM 364 CA ALA A 24 11.851 -1.992 6.220 1.00 0.00 C ATOM 365 C ALA A 24 13.169 -2.696 5.937 1.00 0.00 C ATOM 366 O ALA A 24 14.193 -2.358 6.516 1.00 0.00 O ATOM 367 CB ALA A 24 10.980 -2.845 7.128 1.00 0.00 C ATOM 0 H ALA A 24 10.236 -2.119 4.890 1.00 0.00 H new ATOM 0 HA ALA A 24 12.064 -1.052 6.730 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.519 -3.063 8.050 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.062 -2.306 7.363 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.733 -3.779 6.623 1.00 0.00 H new ATOM 373 N GLN A 25 13.130 -3.665 5.030 1.00 0.00 N ATOM 374 CA GLN A 25 14.321 -4.419 4.652 1.00 0.00 C ATOM 375 C GLN A 25 15.375 -3.499 4.058 1.00 0.00 C ATOM 376 O GLN A 25 16.530 -3.524 4.470 1.00 0.00 O ATOM 377 CB GLN A 25 13.953 -5.507 3.641 1.00 0.00 C ATOM 378 CG GLN A 25 15.099 -6.449 3.305 1.00 0.00 C ATOM 379 CD GLN A 25 14.724 -7.455 2.235 1.00 0.00 C ATOM 380 OE1 GLN A 25 14.515 -7.101 1.078 1.00 0.00 O ATOM 381 NE2 GLN A 25 14.631 -8.717 2.617 1.00 0.00 N ATOM 0 H GLN A 25 12.282 -3.949 4.540 1.00 0.00 H new ATOM 0 HA GLN A 25 14.732 -4.884 5.548 1.00 0.00 H new ATOM 0 HB2 GLN A 25 13.121 -6.090 4.036 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.604 -5.034 2.723 1.00 0.00 H new ATOM 0 HG2 GLN A 25 15.957 -5.867 2.969 1.00 0.00 H new ATOM 0 HG3 GLN A 25 15.407 -6.979 4.206 1.00 0.00 H new ATOM 0 HE21 GLN A 25 14.813 -8.971 3.588 1.00 0.00 H new ATOM 0 HE22 GLN A 25 14.378 -9.437 1.941 1.00 0.00 H new ATOM 390 N LEU A 26 14.971 -2.690 3.090 1.00 0.00 N ATOM 391 CA LEU A 26 15.886 -1.767 2.434 1.00 0.00 C ATOM 392 C LEU A 26 16.451 -0.740 3.416 1.00 0.00 C ATOM 393 O LEU A 26 17.658 -0.520 3.451 1.00 0.00 O ATOM 394 CB LEU A 26 15.188 -1.082 1.258 1.00 0.00 C ATOM 395 CG LEU A 26 14.653 -2.037 0.187 1.00 0.00 C ATOM 396 CD1 LEU A 26 13.811 -1.288 -0.837 1.00 0.00 C ATOM 397 CD2 LEU A 26 15.806 -2.761 -0.497 1.00 0.00 C ATOM 0 H LEU A 26 14.013 -2.654 2.741 1.00 0.00 H new ATOM 0 HA LEU A 26 16.731 -2.340 2.052 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.359 -0.487 1.642 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.888 -0.389 0.791 1.00 0.00 H new ATOM 0 HG LEU A 26 14.015 -2.775 0.674 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.443 -1.988 -1.587 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.966 -0.814 -0.337 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.421 -0.525 -1.321 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.412 -3.437 -1.256 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.466 -2.032 -0.967 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.366 -3.333 0.243 1.00 0.00 H new ATOM 409 N GLU A 27 15.590 -0.132 4.229 1.00 0.00 N ATOM 410 CA GLU A 27 16.043 0.850 5.217 1.00 0.00 C ATOM 411 C GLU A 27 16.970 0.192 6.233 1.00 0.00 C ATOM 412 O GLU A 27 17.983 0.768 6.633 1.00 0.00 O ATOM 413 CB GLU A 27 14.851 1.488 5.935 1.00 0.00 C ATOM 414 CG GLU A 27 14.053 2.445 5.062 1.00 0.00 C ATOM 415 CD GLU A 27 14.748 3.780 4.842 1.00 0.00 C ATOM 416 OE1 GLU A 27 15.969 3.795 4.562 1.00 0.00 O ATOM 417 OE2 GLU A 27 14.065 4.826 4.919 1.00 0.00 O ATOM 0 H GLU A 27 14.584 -0.298 4.226 1.00 0.00 H new ATOM 0 HA GLU A 27 16.591 1.632 4.691 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.189 0.699 6.293 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.211 2.025 6.812 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.868 1.976 4.096 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.081 2.621 5.522 1.00 0.00 H new ATOM 424 N HIS A 28 16.624 -1.025 6.634 1.00 0.00 N ATOM 425 CA HIS A 28 17.422 -1.787 7.589 1.00 0.00 C ATOM 426 C HIS A 28 18.784 -2.125 6.975 1.00 0.00 C ATOM 427 O HIS A 28 19.814 -2.078 7.651 1.00 0.00 O ATOM 428 CB HIS A 28 16.662 -3.052 8.004 1.00 0.00 C ATOM 429 CG HIS A 28 17.394 -3.949 8.958 1.00 0.00 C ATOM 430 ND1 HIS A 28 17.910 -3.541 10.172 1.00 0.00 N ATOM 431 CD2 HIS A 28 17.668 -5.271 8.862 1.00 0.00 C ATOM 432 CE1 HIS A 28 18.469 -4.606 10.760 1.00 0.00 C ATOM 433 NE2 HIS A 28 18.349 -5.683 10.004 1.00 0.00 N ATOM 0 H HIS A 28 15.788 -1.510 6.309 1.00 0.00 H new ATOM 0 HA HIS A 28 17.597 -1.190 8.484 1.00 0.00 H new ATOM 0 HB2 HIS A 28 15.717 -2.756 8.460 1.00 0.00 H new ATOM 0 HB3 HIS A 28 16.419 -3.622 7.107 1.00 0.00 H new ATOM 0 HD2 HIS A 28 17.400 -5.906 8.030 1.00 0.00 H new ATOM 0 HE1 HIS A 28 18.954 -4.587 11.725 1.00 0.00 H new ATOM 0 HE2 HIS A 28 18.686 -6.623 10.214 1.00 0.00 H new ATOM 441 N GLU A 29 18.785 -2.429 5.680 1.00 0.00 N ATOM 442 CA GLU A 29 20.018 -2.733 4.961 1.00 0.00 C ATOM 443 C GLU A 29 20.862 -1.468 4.845 1.00 0.00 C ATOM 444 O GLU A 29 22.092 -1.512 4.916 1.00 0.00 O ATOM 445 CB GLU A 29 19.706 -3.291 3.568 1.00 0.00 C ATOM 446 CG GLU A 29 19.161 -4.714 3.579 1.00 0.00 C ATOM 447 CD GLU A 29 20.213 -5.740 3.955 1.00 0.00 C ATOM 448 OE1 GLU A 29 21.380 -5.357 4.174 1.00 0.00 O ATOM 449 OE2 GLU A 29 19.884 -6.942 4.023 1.00 0.00 O ATOM 0 H GLU A 29 17.943 -2.471 5.106 1.00 0.00 H new ATOM 0 HA GLU A 29 20.574 -3.490 5.514 1.00 0.00 H new ATOM 0 HB2 GLU A 29 18.981 -2.639 3.080 1.00 0.00 H new ATOM 0 HB3 GLU A 29 20.614 -3.265 2.966 1.00 0.00 H new ATOM 0 HG2 GLU A 29 18.331 -4.776 4.283 1.00 0.00 H new ATOM 0 HG3 GLU A 29 18.761 -4.953 2.594 1.00 0.00 H new ATOM 456 N CYS A 30 20.179 -0.346 4.686 1.00 0.00 N ATOM 457 CA CYS A 30 20.831 0.954 4.578 1.00 0.00 C ATOM 458 C CYS A 30 21.418 1.385 5.923 1.00 0.00 C ATOM 459 O CYS A 30 22.569 1.819 5.999 1.00 0.00 O ATOM 460 CB CYS A 30 19.832 2.009 4.092 1.00 0.00 C ATOM 461 SG CYS A 30 19.327 1.828 2.350 1.00 0.00 S ATOM 0 H CYS A 30 19.161 -0.308 4.628 1.00 0.00 H new ATOM 0 HA CYS A 30 21.643 0.864 3.856 1.00 0.00 H new ATOM 0 HB2 CYS A 30 18.943 1.966 4.721 1.00 0.00 H new ATOM 0 HB3 CYS A 30 20.271 2.997 4.229 1.00 0.00 H new ATOM 466 N GLY A 31 20.623 1.264 6.977 1.00 0.00 N ATOM 467 CA GLY A 31 21.076 1.645 8.299 1.00 0.00 C ATOM 468 C GLY A 31 20.126 2.618 8.972 1.00 0.00 C ATOM 469 O GLY A 31 18.962 2.291 9.223 1.00 0.00 O ATOM 0 H GLY A 31 19.668 0.907 6.939 1.00 0.00 H new ATOM 0 HA2 GLY A 31 21.178 0.753 8.917 1.00 0.00 H new ATOM 0 HA3 GLY A 31 22.065 2.097 8.226 1.00 0.00 H new HETATM 473 N NH2 A 32 20.607 3.820 9.250 1.00 0.00 N TER 476 NH2 A 32 HETATM 477 C ACE B 0 -19.580 -0.816 5.324 1.00 0.00 C HETATM 478 O ACE B 0 -20.288 -1.322 4.453 1.00 0.00 O HETATM 479 CH3 ACE B 0 -18.807 -1.688 6.306 1.00 0.00 C HETATM 0 H1 ACE B 0 -17.740 -1.487 6.209 1.00 0.00 H new HETATM 0 H2 ACE B 0 -19.128 -1.463 7.323 1.00 0.00 H new HETATM 0 H3 ACE B 0 -18.999 -2.739 6.089 1.00 0.00 H new ATOM 483 N GLU B 1 -19.438 0.493 5.466 1.00 0.00 N ATOM 484 CA GLU B 1 -20.123 1.434 4.593 1.00 0.00 C ATOM 485 C GLU B 1 -19.295 1.669 3.334 1.00 0.00 C ATOM 486 O GLU B 1 -18.067 1.739 3.396 1.00 0.00 O ATOM 487 CB GLU B 1 -20.363 2.760 5.331 1.00 0.00 C ATOM 488 CG GLU B 1 -21.779 3.315 5.191 1.00 0.00 C ATOM 489 CD GLU B 1 -22.063 3.940 3.838 1.00 0.00 C ATOM 490 OE1 GLU B 1 -21.105 4.259 3.111 1.00 0.00 O ATOM 491 OE2 GLU B 1 -23.250 4.156 3.516 1.00 0.00 O ATOM 0 H GLU B 1 -18.853 0.929 6.179 1.00 0.00 H new ATOM 0 HA GLU B 1 -21.088 1.017 4.306 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -20.145 2.617 6.389 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -19.657 3.502 4.958 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -22.493 2.510 5.366 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -21.944 4.062 5.967 1.00 0.00 H new ATOM 498 N VAL B 2 -19.972 1.791 2.202 1.00 0.00 N ATOM 499 CA VAL B 2 -19.310 2.030 0.923 1.00 0.00 C ATOM 500 C VAL B 2 -18.437 3.279 0.994 1.00 0.00 C ATOM 501 O VAL B 2 -17.261 3.247 0.634 1.00 0.00 O ATOM 502 CB VAL B 2 -20.337 2.196 -0.221 1.00 0.00 C ATOM 503 CG1 VAL B 2 -19.666 2.688 -1.499 1.00 0.00 C ATOM 504 CG2 VAL B 2 -21.066 0.888 -0.474 1.00 0.00 C ATOM 0 H VAL B 2 -20.988 1.728 2.141 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.688 1.160 0.714 1.00 0.00 H new ATOM 0 HB VAL B 2 -21.063 2.948 0.087 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.414 2.795 -2.285 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.194 3.653 -1.314 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -18.910 1.968 -1.813 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.785 1.023 -1.282 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.346 0.118 -0.753 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.591 0.583 0.431 1.00 0.00 H new ATOM 514 N GLN B 3 -19.018 4.368 1.475 1.00 0.00 N ATOM 515 CA GLN B 3 -18.304 5.626 1.607 1.00 0.00 C ATOM 516 C GLN B 3 -17.137 5.460 2.577 1.00 0.00 C ATOM 517 O GLN B 3 -16.055 6.009 2.365 1.00 0.00 O ATOM 518 CB GLN B 3 -19.277 6.720 2.075 1.00 0.00 C ATOM 519 CG GLN B 3 -18.763 8.141 1.887 1.00 0.00 C ATOM 520 CD GLN B 3 -17.816 8.588 2.981 1.00 0.00 C ATOM 521 OE1 GLN B 3 -16.918 9.392 2.741 1.00 0.00 O ATOM 522 NE2 GLN B 3 -18.031 8.102 4.194 1.00 0.00 N ATOM 0 H GLN B 3 -19.990 4.404 1.782 1.00 0.00 H new ATOM 0 HA GLN B 3 -17.895 5.925 0.642 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -20.216 6.611 1.532 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -19.500 6.564 3.130 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -18.254 8.211 0.925 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -19.611 8.824 1.850 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -18.788 7.436 4.350 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -17.440 8.394 4.972 1.00 0.00 H new ATOM 531 N ALA B 4 -17.360 4.673 3.622 1.00 0.00 N ATOM 532 CA ALA B 4 -16.332 4.399 4.617 1.00 0.00 C ATOM 533 C ALA B 4 -15.150 3.671 3.985 1.00 0.00 C ATOM 534 O ALA B 4 -13.990 3.992 4.252 1.00 0.00 O ATOM 535 CB ALA B 4 -16.917 3.574 5.751 1.00 0.00 C ATOM 0 H ALA B 4 -18.251 4.210 3.803 1.00 0.00 H new ATOM 0 HA ALA B 4 -15.972 5.347 5.017 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -16.143 3.373 6.491 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -17.732 4.126 6.219 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -17.296 2.631 5.357 1.00 0.00 H new ATOM 541 N LEU B 5 -15.457 2.693 3.144 1.00 0.00 N ATOM 542 CA LEU B 5 -14.435 1.910 2.465 1.00 0.00 C ATOM 543 C LEU B 5 -13.707 2.742 1.421 1.00 0.00 C ATOM 544 O LEU B 5 -12.520 2.537 1.184 1.00 0.00 O ATOM 545 CB LEU B 5 -15.048 0.671 1.816 1.00 0.00 C ATOM 546 CG LEU B 5 -15.573 -0.372 2.799 1.00 0.00 C ATOM 547 CD1 LEU B 5 -16.196 -1.538 2.053 1.00 0.00 C ATOM 548 CD2 LEU B 5 -14.446 -0.858 3.701 1.00 0.00 C ATOM 0 H LEU B 5 -16.413 2.422 2.915 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.710 1.592 3.214 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.867 0.985 1.169 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.298 0.204 1.178 1.00 0.00 H new ATOM 0 HG LEU B 5 -16.342 0.089 3.419 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.565 -2.272 2.769 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -17.024 -1.178 1.442 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.447 -2.002 1.411 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -14.833 -1.602 4.398 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.660 -1.305 3.092 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -14.038 -0.015 4.259 1.00 0.00 H new ATOM 560 N LYS B 6 -14.408 3.693 0.809 1.00 0.00 N ATOM 561 CA LYS B 6 -13.795 4.550 -0.191 1.00 0.00 C ATOM 562 C LYS B 6 -12.661 5.342 0.437 1.00 0.00 C ATOM 563 O LYS B 6 -11.604 5.521 -0.166 1.00 0.00 O ATOM 564 CB LYS B 6 -14.830 5.487 -0.805 1.00 0.00 C ATOM 565 CG LYS B 6 -15.882 4.760 -1.624 1.00 0.00 C ATOM 566 CD LYS B 6 -16.920 5.712 -2.186 1.00 0.00 C ATOM 567 CE LYS B 6 -16.326 6.628 -3.243 1.00 0.00 C ATOM 568 NZ LYS B 6 -17.338 7.553 -3.813 1.00 0.00 N ATOM 0 H LYS B 6 -15.393 3.886 0.989 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.391 3.927 -0.989 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.321 6.047 -0.009 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -14.322 6.213 -1.440 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.399 4.225 -2.442 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.374 4.013 -1.001 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -17.741 5.141 -2.619 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -17.339 6.312 -1.378 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -15.513 7.207 -2.805 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -15.894 6.026 -4.043 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -16.890 8.159 -4.529 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -18.102 7.002 -4.254 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -17.732 8.146 -3.055 1.00 0.00 H new ATOM 582 N LYS B 7 -12.877 5.790 1.665 1.00 0.00 N ATOM 583 CA LYS B 7 -11.859 6.538 2.383 1.00 0.00 C ATOM 584 C LYS B 7 -10.676 5.626 2.683 1.00 0.00 C ATOM 585 O LYS B 7 -9.524 6.053 2.643 1.00 0.00 O ATOM 586 CB LYS B 7 -12.412 7.135 3.687 1.00 0.00 C ATOM 587 CG LYS B 7 -13.742 7.868 3.533 1.00 0.00 C ATOM 588 CD LYS B 7 -13.799 8.706 2.262 1.00 0.00 C ATOM 589 CE LYS B 7 -12.733 9.792 2.237 1.00 0.00 C ATOM 590 NZ LYS B 7 -12.678 10.471 0.917 1.00 0.00 N ATOM 0 H LYS B 7 -13.745 5.649 2.182 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.535 7.366 1.753 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -12.536 6.333 4.415 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -11.676 7.827 4.096 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -14.555 7.142 3.523 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -13.901 8.513 4.397 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -13.673 8.057 1.396 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -14.784 9.165 2.176 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -12.941 10.525 3.016 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -11.761 9.354 2.463 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -11.941 11.205 0.935 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -12.455 9.775 0.177 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -13.599 10.910 0.714 1.00 0.00 H new ATOM 604 N ARG B 8 -10.972 4.355 2.950 1.00 0.00 N ATOM 605 CA ARG B 8 -9.935 3.374 3.222 1.00 0.00 C ATOM 606 C ARG B 8 -9.081 3.189 1.975 1.00 0.00 C ATOM 607 O ARG B 8 -7.855 3.195 2.042 1.00 0.00 O ATOM 608 CB ARG B 8 -10.549 2.037 3.636 1.00 0.00 C ATOM 609 CG ARG B 8 -9.520 1.025 4.109 1.00 0.00 C ATOM 610 CD ARG B 8 -9.111 1.272 5.550 1.00 0.00 C ATOM 611 NE ARG B 8 -7.842 0.624 5.874 1.00 0.00 N ATOM 612 CZ ARG B 8 -6.689 1.276 6.021 1.00 0.00 C ATOM 613 NH1 ARG B 8 -6.667 2.604 6.010 1.00 0.00 N ATOM 614 NH2 ARG B 8 -5.563 0.602 6.213 1.00 0.00 N ATOM 0 H ARG B 8 -11.922 3.985 2.983 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.315 3.733 4.044 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -11.273 2.209 4.433 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.097 1.620 2.791 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -9.929 0.019 4.014 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -8.640 1.074 3.467 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -9.026 2.345 5.725 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.889 0.901 6.217 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.838 -0.389 5.995 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.534 3.127 5.889 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -5.783 3.100 6.123 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -5.578 -0.417 6.248 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -4.682 1.103 6.325 1.00 0.00 H new ATOM 628 N VAL B 9 -9.754 3.047 0.838 1.00 0.00 N ATOM 629 CA VAL B 9 -9.088 2.881 -0.446 1.00 0.00 C ATOM 630 C VAL B 9 -8.152 4.058 -0.724 1.00 0.00 C ATOM 631 O VAL B 9 -6.983 3.863 -1.056 1.00 0.00 O ATOM 632 CB VAL B 9 -10.116 2.760 -1.598 1.00 0.00 C ATOM 633 CG1 VAL B 9 -9.419 2.698 -2.951 1.00 0.00 C ATOM 634 CG2 VAL B 9 -10.999 1.539 -1.397 1.00 0.00 C ATOM 0 H VAL B 9 -10.772 3.044 0.782 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.506 1.961 -0.396 1.00 0.00 H new ATOM 0 HB VAL B 9 -10.744 3.650 -1.584 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -10.165 2.613 -3.741 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -8.833 3.605 -3.101 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -8.759 1.831 -2.981 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -11.715 1.469 -2.216 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.380 0.642 -1.379 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.535 1.629 -0.452 1.00 0.00 H new ATOM 644 N GLN B 10 -8.676 5.272 -0.580 1.00 0.00 N ATOM 645 CA GLN B 10 -7.898 6.485 -0.814 1.00 0.00 C ATOM 646 C GLN B 10 -6.691 6.560 0.116 1.00 0.00 C ATOM 647 O GLN B 10 -5.600 6.954 -0.303 1.00 0.00 O ATOM 648 CB GLN B 10 -8.775 7.725 -0.630 1.00 0.00 C ATOM 649 CG GLN B 10 -9.917 7.832 -1.632 1.00 0.00 C ATOM 650 CD GLN B 10 -9.443 8.054 -3.057 1.00 0.00 C ATOM 651 OE1 GLN B 10 -8.680 7.261 -3.605 1.00 0.00 O ATOM 652 NE2 GLN B 10 -9.894 9.138 -3.670 1.00 0.00 N ATOM 0 H GLN B 10 -9.642 5.442 -0.301 1.00 0.00 H new ATOM 0 HA GLN B 10 -7.535 6.452 -1.841 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -9.190 7.717 0.378 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -8.150 8.614 -0.711 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -10.513 6.921 -1.592 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -10.571 8.654 -1.341 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -10.526 9.773 -3.183 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -9.609 9.337 -4.629 1.00 0.00 H new ATOM 661 N ALA B 11 -6.888 6.183 1.374 1.00 0.00 N ATOM 662 CA ALA B 11 -5.815 6.212 2.359 1.00 0.00 C ATOM 663 C ALA B 11 -4.743 5.183 2.025 1.00 0.00 C ATOM 664 O ALA B 11 -3.547 5.477 2.064 1.00 0.00 O ATOM 665 CB ALA B 11 -6.371 5.965 3.754 1.00 0.00 C ATOM 0 H ALA B 11 -7.783 5.853 1.736 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.356 7.201 2.335 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.558 5.990 4.479 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -7.098 6.739 3.998 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.856 4.989 3.785 1.00 0.00 H new ATOM 671 N LEU B 12 -5.183 3.978 1.686 1.00 0.00 N ATOM 672 CA LEU B 12 -4.276 2.894 1.337 1.00 0.00 C ATOM 673 C LEU B 12 -3.476 3.226 0.092 1.00 0.00 C ATOM 674 O LEU B 12 -2.255 3.148 0.108 1.00 0.00 O ATOM 675 CB LEU B 12 -5.052 1.601 1.119 1.00 0.00 C ATOM 676 CG LEU B 12 -5.508 0.899 2.393 1.00 0.00 C ATOM 677 CD1 LEU B 12 -6.543 -0.166 2.072 1.00 0.00 C ATOM 678 CD2 LEU B 12 -4.311 0.277 3.094 1.00 0.00 C ATOM 0 H LEU B 12 -6.171 3.726 1.645 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.582 2.762 2.167 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -5.929 1.820 0.509 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -4.429 0.914 0.547 1.00 0.00 H new ATOM 0 HG LEU B 12 -5.966 1.633 3.055 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -6.857 -0.657 2.993 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -7.406 0.298 1.595 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.109 -0.904 1.397 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.642 -0.224 4.004 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -3.838 -0.449 2.432 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.593 1.057 3.349 1.00 0.00 H new ATOM 690 N LYS B 13 -4.163 3.605 -0.978 1.00 0.00 N ATOM 691 CA LYS B 13 -3.498 3.956 -2.233 1.00 0.00 C ATOM 692 C LYS B 13 -2.491 5.077 -2.010 1.00 0.00 C ATOM 693 O LYS B 13 -1.422 5.078 -2.607 1.00 0.00 O ATOM 694 CB LYS B 13 -4.521 4.364 -3.295 1.00 0.00 C ATOM 695 CG LYS B 13 -5.096 3.197 -4.095 1.00 0.00 C ATOM 696 CD LYS B 13 -5.631 2.091 -3.196 1.00 0.00 C ATOM 697 CE LYS B 13 -6.475 1.088 -3.963 1.00 0.00 C ATOM 698 NZ LYS B 13 -5.703 0.359 -5.005 1.00 0.00 N ATOM 0 H LYS B 13 -5.180 3.678 -1.005 1.00 0.00 H new ATOM 0 HA LYS B 13 -2.964 3.075 -2.591 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -5.340 4.895 -2.809 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -4.051 5.066 -3.985 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.898 3.560 -4.738 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -4.323 2.790 -4.748 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.796 1.574 -2.722 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -6.228 2.531 -2.397 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -6.901 0.369 -3.263 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -7.310 1.608 -4.433 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -6.316 -0.347 -5.461 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -5.361 1.033 -5.719 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -4.892 -0.120 -4.564 1.00 0.00 H new ATOM 712 N ALA B 14 -2.822 6.013 -1.127 1.00 0.00 N ATOM 713 CA ALA B 14 -1.917 7.113 -0.814 1.00 0.00 C ATOM 714 C ALA B 14 -0.631 6.564 -0.202 1.00 0.00 C ATOM 715 O ALA B 14 0.476 6.981 -0.557 1.00 0.00 O ATOM 716 CB ALA B 14 -2.578 8.096 0.135 1.00 0.00 C ATOM 0 H ALA B 14 -3.706 6.032 -0.618 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.675 7.642 -1.735 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.887 8.909 0.356 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.478 8.501 -0.329 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.845 7.585 1.060 1.00 0.00 H new ATOM 722 N ARG B 15 -0.793 5.604 0.699 1.00 0.00 N ATOM 723 CA ARG B 15 0.340 4.958 1.348 1.00 0.00 C ATOM 724 C ARG B 15 1.086 4.092 0.345 1.00 0.00 C ATOM 725 O ARG B 15 2.310 4.136 0.260 1.00 0.00 O ATOM 726 CB ARG B 15 -0.131 4.086 2.511 1.00 0.00 C ATOM 727 CG ARG B 15 -0.728 4.858 3.670 1.00 0.00 C ATOM 728 CD ARG B 15 0.334 5.582 4.477 1.00 0.00 C ATOM 729 NE ARG B 15 1.270 4.662 5.131 1.00 0.00 N ATOM 730 CZ ARG B 15 2.540 4.475 4.759 1.00 0.00 C ATOM 731 NH1 ARG B 15 3.039 5.142 3.720 1.00 0.00 N ATOM 732 NH2 ARG B 15 3.303 3.620 5.429 1.00 0.00 N ATOM 0 H ARG B 15 -1.703 5.254 0.998 1.00 0.00 H new ATOM 0 HA ARG B 15 1.003 5.734 1.731 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -0.873 3.378 2.141 1.00 0.00 H new ATOM 0 HB3 ARG B 15 0.713 3.501 2.876 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -1.451 5.581 3.291 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -1.273 4.173 4.320 1.00 0.00 H new ATOM 0 HD2 ARG B 15 0.889 6.253 3.821 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -0.149 6.201 5.233 1.00 0.00 H new ATOM 0 HE ARG B 15 0.927 4.126 5.928 1.00 0.00 H new ATOM 0 HH11 ARG B 15 2.452 5.798 3.205 1.00 0.00 H new ATOM 0 HH12 ARG B 15 4.009 4.997 3.439 1.00 0.00 H new ATOM 0 HH21 ARG B 15 2.919 3.109 6.224 1.00 0.00 H new ATOM 0 HH22 ARG B 15 4.273 3.474 5.149 1.00 0.00 H new ATOM 746 N ASN B 16 0.327 3.316 -0.412 1.00 0.00 N ATOM 747 CA ASN B 16 0.867 2.427 -1.426 1.00 0.00 C ATOM 748 C ASN B 16 1.692 3.204 -2.444 1.00 0.00 C ATOM 749 O ASN B 16 2.793 2.795 -2.810 1.00 0.00 O ATOM 750 CB ASN B 16 -0.286 1.696 -2.122 1.00 0.00 C ATOM 751 CG ASN B 16 -0.793 0.502 -1.332 1.00 0.00 C ATOM 752 OD1 ASN B 16 -1.172 0.623 -0.170 1.00 0.00 O ATOM 753 ND2 ASN B 16 -0.821 -0.660 -1.964 1.00 0.00 N ATOM 0 H ASN B 16 -0.690 3.286 -0.339 1.00 0.00 H new ATOM 0 HA ASN B 16 1.524 1.700 -0.948 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.108 2.394 -2.283 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.044 1.361 -3.105 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -1.165 -1.492 -1.486 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.498 -0.723 -2.929 1.00 0.00 H new ATOM 760 N TYR B 17 1.151 4.327 -2.886 1.00 0.00 N ATOM 761 CA TYR B 17 1.809 5.188 -3.858 1.00 0.00 C ATOM 762 C TYR B 17 3.149 5.688 -3.322 1.00 0.00 C ATOM 763 O TYR B 17 4.151 5.698 -4.035 1.00 0.00 O ATOM 764 CB TYR B 17 0.900 6.377 -4.170 1.00 0.00 C ATOM 765 CG TYR B 17 1.238 7.103 -5.448 1.00 0.00 C ATOM 766 CD1 TYR B 17 1.192 6.449 -6.672 1.00 0.00 C ATOM 767 CD2 TYR B 17 1.591 8.445 -5.432 1.00 0.00 C ATOM 768 CE1 TYR B 17 1.487 7.113 -7.844 1.00 0.00 C ATOM 769 CE2 TYR B 17 1.890 9.115 -6.599 1.00 0.00 C ATOM 770 CZ TYR B 17 1.836 8.444 -7.801 1.00 0.00 C ATOM 771 OH TYR B 17 2.120 9.112 -8.967 1.00 0.00 O ATOM 0 H TYR B 17 0.240 4.669 -2.581 1.00 0.00 H new ATOM 0 HA TYR B 17 1.998 4.615 -4.766 1.00 0.00 H new ATOM 0 HB2 TYR B 17 -0.130 6.025 -4.228 1.00 0.00 H new ATOM 0 HB3 TYR B 17 0.949 7.083 -3.341 1.00 0.00 H new ATOM 0 HD1 TYR B 17 0.921 5.404 -6.707 1.00 0.00 H new ATOM 0 HD2 TYR B 17 1.632 8.973 -4.491 1.00 0.00 H new ATOM 0 HE1 TYR B 17 1.445 6.592 -8.789 1.00 0.00 H new ATOM 0 HE2 TYR B 17 2.165 10.159 -6.571 1.00 0.00 H new ATOM 0 HH TYR B 17 2.347 10.043 -8.763 1.00 0.00 H new ATOM 781 N ALA B 18 3.154 6.104 -2.061 1.00 0.00 N ATOM 782 CA ALA B 18 4.366 6.610 -1.425 1.00 0.00 C ATOM 783 C ALA B 18 5.350 5.484 -1.129 1.00 0.00 C ATOM 784 O ALA B 18 6.554 5.626 -1.348 1.00 0.00 O ATOM 785 CB ALA B 18 4.018 7.359 -0.148 1.00 0.00 C ATOM 0 H ALA B 18 2.332 6.101 -1.458 1.00 0.00 H new ATOM 0 HA ALA B 18 4.847 7.299 -2.120 1.00 0.00 H new ATOM 0 HB1 ALA B 18 4.931 7.731 0.316 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.364 8.198 -0.385 1.00 0.00 H new ATOM 0 HB3 ALA B 18 3.509 6.686 0.542 1.00 0.00 H new ATOM 791 N ALA B 19 4.837 4.369 -0.629 1.00 0.00 N ATOM 792 CA ALA B 19 5.672 3.221 -0.298 1.00 0.00 C ATOM 793 C ALA B 19 6.367 2.671 -1.539 1.00 0.00 C ATOM 794 O ALA B 19 7.534 2.291 -1.479 1.00 0.00 O ATOM 795 CB ALA B 19 4.849 2.143 0.384 1.00 0.00 C ATOM 0 H ALA B 19 3.843 4.234 -0.443 1.00 0.00 H new ATOM 0 HA ALA B 19 6.445 3.553 0.395 1.00 0.00 H new ATOM 0 HB1 ALA B 19 5.489 1.294 0.624 1.00 0.00 H new ATOM 0 HB2 ALA B 19 4.416 2.542 1.302 1.00 0.00 H new ATOM 0 HB3 ALA B 19 4.050 1.819 -0.283 1.00 0.00 H new ATOM 801 N LYS B 20 5.656 2.647 -2.667 1.00 0.00 N ATOM 802 CA LYS B 20 6.227 2.166 -3.923 1.00 0.00 C ATOM 803 C LYS B 20 7.421 3.024 -4.320 1.00 0.00 C ATOM 804 O LYS B 20 8.425 2.520 -4.827 1.00 0.00 O ATOM 805 CB LYS B 20 5.170 2.172 -5.029 1.00 0.00 C ATOM 806 CG LYS B 20 4.234 0.976 -4.975 1.00 0.00 C ATOM 807 CD LYS B 20 3.137 1.078 -6.018 1.00 0.00 C ATOM 808 CE LYS B 20 2.359 -0.219 -6.134 1.00 0.00 C ATOM 809 NZ LYS B 20 3.205 -1.329 -6.649 1.00 0.00 N ATOM 0 H LYS B 20 4.686 2.955 -2.735 1.00 0.00 H new ATOM 0 HA LYS B 20 6.568 1.140 -3.781 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.583 3.087 -4.955 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.669 2.190 -5.998 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.803 0.060 -5.133 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.788 0.907 -3.983 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.458 1.889 -5.755 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.574 1.329 -6.984 1.00 0.00 H new ATOM 0 HE2 LYS B 20 1.959 -0.491 -5.157 1.00 0.00 H new ATOM 0 HE3 LYS B 20 1.507 -0.073 -6.798 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 2.596 -2.081 -7.031 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 3.827 -0.971 -7.402 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 3.784 -1.712 -5.875 1.00 0.00 H new ATOM 823 N GLN B 21 7.320 4.319 -4.041 1.00 0.00 N ATOM 824 CA GLN B 21 8.405 5.248 -4.325 1.00 0.00 C ATOM 825 C GLN B 21 9.559 4.962 -3.386 1.00 0.00 C ATOM 826 O GLN B 21 10.716 4.941 -3.800 1.00 0.00 O ATOM 827 CB GLN B 21 7.942 6.699 -4.169 1.00 0.00 C ATOM 828 CG GLN B 21 6.847 7.097 -5.141 1.00 0.00 C ATOM 829 CD GLN B 21 6.241 8.447 -4.823 1.00 0.00 C ATOM 830 OE1 GLN B 21 6.929 9.469 -4.809 1.00 0.00 O ATOM 831 NE2 GLN B 21 4.945 8.458 -4.557 1.00 0.00 N ATOM 0 H GLN B 21 6.497 4.748 -3.618 1.00 0.00 H new ATOM 0 HA GLN B 21 8.727 5.112 -5.357 1.00 0.00 H new ATOM 0 HB2 GLN B 21 7.584 6.849 -3.151 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.797 7.361 -4.307 1.00 0.00 H new ATOM 0 HG2 GLN B 21 7.254 7.116 -6.152 1.00 0.00 H new ATOM 0 HG3 GLN B 21 6.063 6.340 -5.127 1.00 0.00 H new ATOM 0 HE21 GLN B 21 4.412 7.588 -4.580 1.00 0.00 H new ATOM 0 HE22 GLN B 21 4.479 9.336 -4.329 1.00 0.00 H new ATOM 840 N LYS B 22 9.220 4.706 -2.127 1.00 0.00 N ATOM 841 CA LYS B 22 10.211 4.376 -1.117 1.00 0.00 C ATOM 842 C LYS B 22 10.997 3.153 -1.547 1.00 0.00 C ATOM 843 O LYS B 22 12.218 3.159 -1.528 1.00 0.00 O ATOM 844 CB LYS B 22 9.542 4.093 0.231 1.00 0.00 C ATOM 845 CG LYS B 22 9.132 5.329 1.011 1.00 0.00 C ATOM 846 CD LYS B 22 10.342 6.079 1.542 1.00 0.00 C ATOM 847 CE LYS B 22 11.163 5.244 2.521 1.00 0.00 C ATOM 848 NZ LYS B 22 12.287 6.026 3.112 1.00 0.00 N ATOM 0 H LYS B 22 8.260 4.722 -1.783 1.00 0.00 H new ATOM 0 HA LYS B 22 10.881 5.229 -1.007 1.00 0.00 H new ATOM 0 HB2 LYS B 22 8.658 3.479 0.060 1.00 0.00 H new ATOM 0 HB3 LYS B 22 10.225 3.504 0.843 1.00 0.00 H new ATOM 0 HG2 LYS B 22 8.547 5.988 0.369 1.00 0.00 H new ATOM 0 HG3 LYS B 22 8.489 5.039 1.842 1.00 0.00 H new ATOM 0 HD2 LYS B 22 10.974 6.380 0.707 1.00 0.00 H new ATOM 0 HD3 LYS B 22 10.011 6.992 2.037 1.00 0.00 H new ATOM 0 HE2 LYS B 22 10.516 4.879 3.319 1.00 0.00 H new ATOM 0 HE3 LYS B 22 11.560 4.369 2.007 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 12.830 5.419 3.758 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 12.910 6.367 2.352 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 11.906 6.838 3.638 1.00 0.00 H new ATOM 862 N VAL B 23 10.277 2.116 -1.941 1.00 0.00 N ATOM 863 CA VAL B 23 10.889 0.875 -2.389 1.00 0.00 C ATOM 864 C VAL B 23 11.917 1.131 -3.489 1.00 0.00 C ATOM 865 O VAL B 23 13.073 0.718 -3.380 1.00 0.00 O ATOM 866 CB VAL B 23 9.824 -0.111 -2.918 1.00 0.00 C ATOM 867 CG1 VAL B 23 10.479 -1.335 -3.532 1.00 0.00 C ATOM 868 CG2 VAL B 23 8.861 -0.520 -1.810 1.00 0.00 C ATOM 0 H VAL B 23 9.257 2.109 -1.960 1.00 0.00 H new ATOM 0 HA VAL B 23 11.389 0.437 -1.525 1.00 0.00 H new ATOM 0 HB VAL B 23 9.253 0.398 -3.694 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.709 -2.015 -3.897 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.116 -1.029 -4.362 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.082 -1.841 -2.779 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.121 -1.214 -2.209 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.416 -1.003 -1.006 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.356 0.365 -1.422 1.00 0.00 H new ATOM 878 N GLN B 24 11.495 1.814 -4.543 1.00 0.00 N ATOM 879 CA GLN B 24 12.384 2.111 -5.659 1.00 0.00 C ATOM 880 C GLN B 24 13.533 3.014 -5.225 1.00 0.00 C ATOM 881 O GLN B 24 14.664 2.852 -5.688 1.00 0.00 O ATOM 882 CB GLN B 24 11.608 2.757 -6.804 1.00 0.00 C ATOM 883 CG GLN B 24 10.473 1.892 -7.324 1.00 0.00 C ATOM 884 CD GLN B 24 9.655 2.586 -8.393 1.00 0.00 C ATOM 885 OE1 GLN B 24 10.146 2.866 -9.487 1.00 0.00 O ATOM 886 NE2 GLN B 24 8.404 2.879 -8.082 1.00 0.00 N ATOM 0 H GLN B 24 10.546 2.172 -4.650 1.00 0.00 H new ATOM 0 HA GLN B 24 12.807 1.169 -6.008 1.00 0.00 H new ATOM 0 HB2 GLN B 24 11.203 3.711 -6.466 1.00 0.00 H new ATOM 0 HB3 GLN B 24 12.295 2.974 -7.622 1.00 0.00 H new ATOM 0 HG2 GLN B 24 10.882 0.966 -7.729 1.00 0.00 H new ATOM 0 HG3 GLN B 24 9.822 1.617 -6.495 1.00 0.00 H new ATOM 0 HE21 GLN B 24 8.035 2.630 -7.164 1.00 0.00 H new ATOM 0 HE22 GLN B 24 7.808 3.354 -8.760 1.00 0.00 H new ATOM 895 N ALA B 25 13.246 3.953 -4.335 1.00 0.00 N ATOM 896 CA ALA B 25 14.264 4.869 -3.846 1.00 0.00 C ATOM 897 C ALA B 25 15.286 4.141 -2.986 1.00 0.00 C ATOM 898 O ALA B 25 16.485 4.342 -3.134 1.00 0.00 O ATOM 899 CB ALA B 25 13.625 6.004 -3.062 1.00 0.00 C ATOM 0 H ALA B 25 12.318 4.100 -3.938 1.00 0.00 H new ATOM 0 HA ALA B 25 14.783 5.288 -4.708 1.00 0.00 H new ATOM 0 HB1 ALA B 25 14.401 6.680 -2.703 1.00 0.00 H new ATOM 0 HB2 ALA B 25 12.938 6.550 -3.708 1.00 0.00 H new ATOM 0 HB3 ALA B 25 13.078 5.596 -2.212 1.00 0.00 H new ATOM 905 N LEU B 26 14.799 3.297 -2.086 1.00 0.00 N ATOM 906 CA LEU B 26 15.660 2.537 -1.189 1.00 0.00 C ATOM 907 C LEU B 26 16.492 1.513 -1.947 1.00 0.00 C ATOM 908 O LEU B 26 17.658 1.289 -1.620 1.00 0.00 O ATOM 909 CB LEU B 26 14.828 1.838 -0.126 1.00 0.00 C ATOM 910 CG LEU B 26 13.950 2.748 0.720 1.00 0.00 C ATOM 911 CD1 LEU B 26 13.128 1.926 1.692 1.00 0.00 C ATOM 912 CD2 LEU B 26 14.796 3.763 1.458 1.00 0.00 C ATOM 0 H LEU B 26 13.803 3.120 -1.957 1.00 0.00 H new ATOM 0 HA LEU B 26 16.341 3.241 -0.712 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.192 1.100 -0.614 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.500 1.292 0.536 1.00 0.00 H new ATOM 0 HG LEU B 26 13.269 3.287 0.062 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.504 2.589 2.292 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.494 1.234 1.138 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.794 1.364 2.347 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.152 4.406 2.058 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.500 3.245 2.109 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.346 4.370 0.739 1.00 0.00 H new ATOM 924 N ARG B 27 15.904 0.897 -2.967 1.00 0.00 N ATOM 925 CA ARG B 27 16.626 -0.082 -3.764 1.00 0.00 C ATOM 926 C ARG B 27 17.750 0.610 -4.527 1.00 0.00 C ATOM 927 O ARG B 27 18.823 0.045 -4.736 1.00 0.00 O ATOM 928 CB ARG B 27 15.683 -0.821 -4.712 1.00 0.00 C ATOM 929 CG ARG B 27 14.887 -1.902 -4.024 1.00 0.00 C ATOM 930 CD ARG B 27 14.010 -2.640 -5.005 1.00 0.00 C ATOM 931 NE ARG B 27 14.679 -3.816 -5.566 1.00 0.00 N ATOM 932 CZ ARG B 27 14.921 -4.934 -4.877 1.00 0.00 C ATOM 933 NH1 ARG B 27 14.373 -5.109 -3.676 1.00 0.00 N ATOM 934 NH2 ARG B 27 15.639 -5.908 -5.429 1.00 0.00 N ATOM 0 H ARG B 27 14.939 1.057 -3.258 1.00 0.00 H new ATOM 0 HA ARG B 27 17.062 -0.828 -3.100 1.00 0.00 H new ATOM 0 HB2 ARG B 27 14.998 -0.105 -5.166 1.00 0.00 H new ATOM 0 HB3 ARG B 27 16.263 -1.264 -5.522 1.00 0.00 H new ATOM 0 HG2 ARG B 27 15.565 -2.604 -3.539 1.00 0.00 H new ATOM 0 HG3 ARG B 27 14.270 -1.461 -3.241 1.00 0.00 H new ATOM 0 HD2 ARG B 27 13.091 -2.949 -4.507 1.00 0.00 H new ATOM 0 HD3 ARG B 27 13.724 -1.966 -5.813 1.00 0.00 H new ATOM 0 HE ARG B 27 14.978 -3.779 -6.541 1.00 0.00 H new ATOM 0 HH11 ARG B 27 13.768 -4.389 -3.282 1.00 0.00 H new ATOM 0 HH12 ARG B 27 14.558 -5.963 -3.150 1.00 0.00 H new ATOM 0 HH21 ARG B 27 16.003 -5.800 -6.376 1.00 0.00 H new ATOM 0 HH22 ARG B 27 15.826 -6.763 -4.906 1.00 0.00 H new ATOM 948 N HIS B 28 17.507 1.861 -4.888 1.00 0.00 N ATOM 949 CA HIS B 28 18.498 2.679 -5.575 1.00 0.00 C ATOM 950 C HIS B 28 19.545 3.128 -4.555 1.00 0.00 C ATOM 951 O HIS B 28 20.751 3.062 -4.794 1.00 0.00 O ATOM 952 CB HIS B 28 17.801 3.896 -6.200 1.00 0.00 C ATOM 953 CG HIS B 28 18.676 4.766 -7.057 1.00 0.00 C ATOM 954 ND1 HIS B 28 18.215 5.873 -7.735 1.00 0.00 N ATOM 955 CD2 HIS B 28 20.000 4.680 -7.337 1.00 0.00 C ATOM 956 CE1 HIS B 28 19.248 6.414 -8.390 1.00 0.00 C ATOM 957 NE2 HIS B 28 20.357 5.725 -8.182 1.00 0.00 N ATOM 0 H HIS B 28 16.622 2.337 -4.714 1.00 0.00 H new ATOM 0 HA HIS B 28 18.985 2.110 -6.367 1.00 0.00 H new ATOM 0 HB2 HIS B 28 16.964 3.545 -6.803 1.00 0.00 H new ATOM 0 HB3 HIS B 28 17.383 4.506 -5.399 1.00 0.00 H new ATOM 0 HD2 HIS B 28 20.671 3.921 -6.963 1.00 0.00 H new ATOM 0 HE1 HIS B 28 19.185 7.298 -9.008 1.00 0.00 H new ATOM 0 HE2 HIS B 28 21.283 5.920 -8.563 1.00 0.00 H new ATOM 965 N LYS B 29 19.040 3.574 -3.412 1.00 0.00 N ATOM 966 CA LYS B 29 19.846 4.049 -2.297 1.00 0.00 C ATOM 967 C LYS B 29 20.816 2.969 -1.818 1.00 0.00 C ATOM 968 O LYS B 29 21.991 3.243 -1.567 1.00 0.00 O ATOM 969 CB LYS B 29 18.888 4.473 -1.172 1.00 0.00 C ATOM 970 CG LYS B 29 19.538 4.868 0.143 1.00 0.00 C ATOM 971 CD LYS B 29 18.463 5.197 1.171 1.00 0.00 C ATOM 972 CE LYS B 29 19.033 5.447 2.560 1.00 0.00 C ATOM 973 NZ LYS B 29 17.954 5.712 3.554 1.00 0.00 N ATOM 0 H LYS B 29 18.037 3.616 -3.231 1.00 0.00 H new ATOM 0 HA LYS B 29 20.454 4.898 -2.610 1.00 0.00 H new ATOM 0 HB2 LYS B 29 18.292 5.314 -1.527 1.00 0.00 H new ATOM 0 HB3 LYS B 29 18.198 3.651 -0.981 1.00 0.00 H new ATOM 0 HG2 LYS B 29 20.166 4.055 0.507 1.00 0.00 H new ATOM 0 HG3 LYS B 29 20.188 5.730 -0.006 1.00 0.00 H new ATOM 0 HD2 LYS B 29 17.913 6.079 0.845 1.00 0.00 H new ATOM 0 HD3 LYS B 29 17.749 4.375 1.219 1.00 0.00 H new ATOM 0 HE2 LYS B 29 19.616 4.582 2.876 1.00 0.00 H new ATOM 0 HE3 LYS B 29 19.715 6.296 2.527 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 18.378 6.011 4.455 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 17.331 6.465 3.198 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 17.399 4.845 3.703 1.00 0.00 H new ATOM 987 N CYS B 30 20.322 1.748 -1.692 1.00 0.00 N ATOM 988 CA CYS B 30 21.147 0.635 -1.240 1.00 0.00 C ATOM 989 C CYS B 30 20.890 -0.621 -2.064 1.00 0.00 C ATOM 990 O CYS B 30 21.771 -1.091 -2.785 1.00 0.00 O ATOM 991 CB CYS B 30 20.879 0.336 0.236 1.00 0.00 C ATOM 992 SG CYS B 30 21.084 1.767 1.343 1.00 0.00 S ATOM 0 H CYS B 30 19.354 1.501 -1.896 1.00 0.00 H new ATOM 0 HA CYS B 30 22.189 0.928 -1.371 1.00 0.00 H new ATOM 0 HB2 CYS B 30 19.863 -0.044 0.338 1.00 0.00 H new ATOM 0 HB3 CYS B 30 21.551 -0.458 0.561 1.00 0.00 H new ATOM 997 N GLY B 31 19.689 -1.177 -1.942 1.00 0.00 N ATOM 998 CA GLY B 31 19.359 -2.384 -2.667 1.00 0.00 C ATOM 999 C GLY B 31 19.844 -3.618 -1.934 1.00 0.00 C ATOM 1000 O GLY B 31 19.169 -4.119 -1.036 1.00 0.00 O ATOM 0 H GLY B 31 18.940 -0.811 -1.353 1.00 0.00 H new ATOM 0 HA2 GLY B 31 18.280 -2.443 -2.807 1.00 0.00 H new ATOM 0 HA3 GLY B 31 19.808 -2.348 -3.660 1.00 0.00 H new HETATM 1004 N NH2 B 32 21.031 -4.087 -2.284 1.00 0.00 N TER 1007 NH2 B 32