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: B 3 GLN : amide:sc= -0.478 K(o=0.66,f=-10!) USER MOD Set 1.2: B 6 LYS NZ :NH3+ 174:sc= 1.14 (180deg=0) USER MOD Set 2.1: A 16 ASN : amide:sc= -0.967! K(o=-0.78!,f=-1.3) USER MOD Set 2.2: B 16 ASN : amide:sc= 0.185 K(o=-0.78,f=-5.3!) USER MOD Single : A 4 GLN : amide:sc= -0.233 K(o=-0.23,f=-1.6) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -1.37 K(o=-1.4,f=-3.4!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -1.21 K(o=-1.2,f=-4.8!) USER MOD Single : A 21 GLN : amide:sc= -1.84! K(o=-1.8!,f=-0.02) 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=-0.00097) USER MOD Single : B 7 LYS NZ :NH3+ -169:sc= -0.0327 (180deg=-0.194) USER MOD Single : B 10 GLN : amide:sc= -1.55 K(o=-1.6,f=-0.046) USER MOD Single : B 13 LYS NZ :NH3+ -145:sc= 1.27 (180deg=-0.123) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ -136:sc= 1.09 (180deg=-0.962) USER MOD Single : B 21 GLN : amide:sc= -4.01! K(o=-4!,f=-1.7) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 24 GLN : amide:sc=-0.00196 K(o=-0.002,f=-2.6!) USER MOD Single : B 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -19.522 -0.323 -4.622 1.00 0.00 C HETATM 2 O ACE A 0 -19.795 0.343 -3.624 1.00 0.00 O HETATM 3 CH3 ACE A 0 -18.872 0.326 -5.838 1.00 0.00 C HETATM 0 H1 ACE A 0 -17.910 -0.148 -6.032 1.00 0.00 H new HETATM 0 H2 ACE A 0 -19.519 0.202 -6.706 1.00 0.00 H new HETATM 0 H3 ACE A 0 -18.721 1.388 -5.646 1.00 0.00 H new ATOM 7 N GLU A 1 -19.764 -1.625 -4.718 1.00 0.00 N ATOM 8 CA GLU A 1 -20.380 -2.383 -3.638 1.00 0.00 C ATOM 9 C GLU A 1 -19.419 -2.529 -2.457 1.00 0.00 C ATOM 10 O GLU A 1 -18.197 -2.487 -2.630 1.00 0.00 O ATOM 11 CB GLU A 1 -20.796 -3.763 -4.154 1.00 0.00 C ATOM 12 CG GLU A 1 -21.429 -4.658 -3.099 1.00 0.00 C ATOM 13 CD GLU A 1 -22.751 -4.125 -2.594 1.00 0.00 C ATOM 14 OE1 GLU A 1 -22.758 -3.068 -1.929 1.00 0.00 O ATOM 15 OE2 GLU A 1 -23.788 -4.766 -2.855 1.00 0.00 O ATOM 0 H GLU A 1 -19.540 -2.182 -5.543 1.00 0.00 H new ATOM 0 HA GLU A 1 -21.262 -1.844 -3.291 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -21.501 -3.634 -4.975 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -19.919 -4.266 -4.562 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -21.580 -5.653 -3.517 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -20.741 -4.765 -2.260 1.00 0.00 H new ATOM 22 N VAL A 2 -19.981 -2.710 -1.264 1.00 0.00 N ATOM 23 CA VAL A 2 -19.195 -2.876 -0.044 1.00 0.00 C ATOM 24 C VAL A 2 -18.186 -4.016 -0.191 1.00 0.00 C ATOM 25 O VAL A 2 -17.003 -3.850 0.099 1.00 0.00 O ATOM 26 CB VAL A 2 -20.101 -3.162 1.173 1.00 0.00 C ATOM 27 CG1 VAL A 2 -19.280 -3.263 2.450 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.172 -2.094 1.309 1.00 0.00 C ATOM 0 H VAL A 2 -20.990 -2.746 -1.116 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.662 -1.940 0.120 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.592 -4.121 1.009 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -19.941 -3.465 3.293 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.557 -4.073 2.354 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -18.753 -2.324 2.619 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -21.799 -2.315 2.173 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.700 -1.121 1.443 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.787 -2.078 0.409 1.00 0.00 H new ATOM 38 N ALA A 3 -18.662 -5.169 -0.654 1.00 0.00 N ATOM 39 CA ALA A 3 -17.803 -6.337 -0.845 1.00 0.00 C ATOM 40 C ALA A 3 -16.670 -6.039 -1.829 1.00 0.00 C ATOM 41 O ALA A 3 -15.534 -6.479 -1.640 1.00 0.00 O ATOM 42 CB ALA A 3 -18.628 -7.519 -1.330 1.00 0.00 C ATOM 0 H ALA A 3 -19.639 -5.321 -0.904 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.353 -6.587 0.116 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.979 -8.383 -1.469 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.394 -7.756 -0.591 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -19.104 -7.266 -2.278 1.00 0.00 H new ATOM 48 N GLN A 4 -16.985 -5.272 -2.865 1.00 0.00 N ATOM 49 CA GLN A 4 -16.004 -4.889 -3.873 1.00 0.00 C ATOM 50 C GLN A 4 -14.947 -3.996 -3.251 1.00 0.00 C ATOM 51 O GLN A 4 -13.753 -4.159 -3.486 1.00 0.00 O ATOM 52 CB GLN A 4 -16.682 -4.128 -5.007 1.00 0.00 C ATOM 53 CG GLN A 4 -17.830 -4.878 -5.666 1.00 0.00 C ATOM 54 CD GLN A 4 -17.376 -6.109 -6.421 1.00 0.00 C ATOM 55 OE1 GLN A 4 -16.869 -7.064 -5.835 1.00 0.00 O ATOM 56 NE2 GLN A 4 -17.548 -6.090 -7.731 1.00 0.00 N ATOM 0 H GLN A 4 -17.920 -4.900 -3.030 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.542 -5.795 -4.266 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -17.057 -3.181 -4.620 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.936 -3.889 -5.765 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.550 -5.172 -4.903 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -18.348 -4.208 -6.352 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -17.973 -5.277 -8.178 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -17.256 -6.888 -8.295 1.00 0.00 H new ATOM 65 N LEU A 5 -15.401 -3.052 -2.451 1.00 0.00 N ATOM 66 CA LEU A 5 -14.508 -2.129 -1.780 1.00 0.00 C ATOM 67 C LEU A 5 -13.658 -2.869 -0.756 1.00 0.00 C ATOM 68 O LEU A 5 -12.484 -2.562 -0.578 1.00 0.00 O ATOM 69 CB LEU A 5 -15.313 -1.019 -1.121 1.00 0.00 C ATOM 70 CG LEU A 5 -15.923 -0.008 -2.089 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.791 0.977 -1.337 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.831 0.720 -2.858 1.00 0.00 C ATOM 0 H LEU A 5 -16.390 -2.904 -2.249 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.838 -1.680 -2.513 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -16.115 -1.469 -0.536 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.668 -0.487 -0.422 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.546 -0.544 -2.806 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.220 1.693 -2.038 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.593 0.441 -0.829 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.186 1.508 -0.602 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.284 1.436 -3.543 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.183 1.247 -2.158 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.242 -0.001 -3.425 1.00 0.00 H new ATOM 84 N GLU A 6 -14.249 -3.863 -0.105 1.00 0.00 N ATOM 85 CA GLU A 6 -13.533 -4.666 0.880 1.00 0.00 C ATOM 86 C GLU A 6 -12.403 -5.444 0.217 1.00 0.00 C ATOM 87 O GLU A 6 -11.300 -5.521 0.755 1.00 0.00 O ATOM 88 CB GLU A 6 -14.479 -5.638 1.593 1.00 0.00 C ATOM 89 CG GLU A 6 -15.299 -4.998 2.702 1.00 0.00 C ATOM 90 CD GLU A 6 -14.475 -4.679 3.937 1.00 0.00 C ATOM 91 OE1 GLU A 6 -13.257 -4.955 3.942 1.00 0.00 O ATOM 92 OE2 GLU A 6 -15.050 -4.168 4.920 1.00 0.00 O ATOM 0 H GLU A 6 -15.223 -4.133 -0.241 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.113 -3.985 1.620 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.157 -6.074 0.859 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.894 -6.456 2.013 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.754 -4.081 2.328 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.113 -5.668 2.978 1.00 0.00 H new ATOM 99 N LYS A 7 -12.668 -6.003 -0.963 1.00 0.00 N ATOM 100 CA LYS A 7 -11.647 -6.754 -1.677 1.00 0.00 C ATOM 101 C LYS A 7 -10.587 -5.800 -2.221 1.00 0.00 C ATOM 102 O LYS A 7 -9.447 -6.192 -2.471 1.00 0.00 O ATOM 103 CB LYS A 7 -12.255 -7.589 -2.802 1.00 0.00 C ATOM 104 CG LYS A 7 -12.601 -6.762 -4.002 1.00 0.00 C ATOM 105 CD LYS A 7 -12.591 -7.570 -5.286 1.00 0.00 C ATOM 106 CE LYS A 7 -13.616 -8.693 -5.252 1.00 0.00 C ATOM 107 NZ LYS A 7 -13.749 -9.357 -6.572 1.00 0.00 N ATOM 0 H LYS A 7 -13.570 -5.949 -1.437 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.176 -7.445 -0.977 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -11.552 -8.370 -3.092 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -13.153 -8.088 -2.437 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.587 -6.320 -3.862 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -11.892 -5.939 -4.089 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -12.799 -6.913 -6.131 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.597 -7.989 -5.445 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.324 -9.429 -4.503 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -14.583 -8.293 -4.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -14.457 -10.117 -6.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.052 -8.660 -7.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.832 -9.760 -6.852 1.00 0.00 H new ATOM 121 N GLU A 8 -10.969 -4.538 -2.374 1.00 0.00 N ATOM 122 CA GLU A 8 -10.065 -3.510 -2.852 1.00 0.00 C ATOM 123 C GLU A 8 -9.185 -3.040 -1.699 1.00 0.00 C ATOM 124 O GLU A 8 -7.973 -2.882 -1.852 1.00 0.00 O ATOM 125 CB GLU A 8 -10.867 -2.347 -3.434 1.00 0.00 C ATOM 126 CG GLU A 8 -10.026 -1.166 -3.884 1.00 0.00 C ATOM 127 CD GLU A 8 -9.112 -1.483 -5.056 1.00 0.00 C ATOM 128 OE1 GLU A 8 -9.139 -2.624 -5.557 1.00 0.00 O ATOM 129 OE2 GLU A 8 -8.370 -0.579 -5.492 1.00 0.00 O ATOM 0 H GLU A 8 -11.911 -4.204 -2.170 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.427 -3.912 -3.639 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.445 -2.710 -4.284 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.581 -2.004 -2.686 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.687 -0.344 -4.161 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.422 -0.820 -3.045 1.00 0.00 H new ATOM 136 N VAL A 9 -9.800 -2.857 -0.533 1.00 0.00 N ATOM 137 CA VAL A 9 -9.075 -2.450 0.659 1.00 0.00 C ATOM 138 C VAL A 9 -8.074 -3.536 1.013 1.00 0.00 C ATOM 139 O VAL A 9 -6.908 -3.261 1.289 1.00 0.00 O ATOM 140 CB VAL A 9 -10.021 -2.197 1.858 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.232 -1.999 3.142 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.905 -0.987 1.600 1.00 0.00 C ATOM 0 H VAL A 9 -10.802 -2.986 -0.392 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.565 -1.510 0.447 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.654 -3.077 1.973 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.920 -1.823 3.969 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.640 -2.891 3.346 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.569 -1.141 3.033 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.562 -0.827 2.455 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.281 -0.106 1.452 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.507 -1.160 0.708 1.00 0.00 H new ATOM 152 N ALA A 10 -8.540 -4.778 0.965 1.00 0.00 N ATOM 153 CA ALA A 10 -7.698 -5.928 1.249 1.00 0.00 C ATOM 154 C ALA A 10 -6.600 -6.063 0.197 1.00 0.00 C ATOM 155 O ALA A 10 -5.513 -6.564 0.480 1.00 0.00 O ATOM 156 CB ALA A 10 -8.538 -7.192 1.305 1.00 0.00 C ATOM 0 H ALA A 10 -9.504 -5.013 0.730 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.225 -5.780 2.220 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.896 -8.046 1.518 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.288 -7.096 2.091 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.034 -7.342 0.346 1.00 0.00 H new ATOM 162 N GLN A 11 -6.891 -5.593 -1.011 1.00 0.00 N ATOM 163 CA GLN A 11 -5.931 -5.638 -2.103 1.00 0.00 C ATOM 164 C GLN A 11 -4.807 -4.659 -1.819 1.00 0.00 C ATOM 165 O GLN A 11 -3.625 -5.012 -1.864 1.00 0.00 O ATOM 166 CB GLN A 11 -6.609 -5.276 -3.423 1.00 0.00 C ATOM 167 CG GLN A 11 -5.772 -5.596 -4.651 1.00 0.00 C ATOM 168 CD GLN A 11 -5.441 -7.072 -4.774 1.00 0.00 C ATOM 169 OE1 GLN A 11 -4.743 -7.641 -3.932 1.00 0.00 O ATOM 170 NE2 GLN A 11 -5.941 -7.701 -5.821 1.00 0.00 N ATOM 0 H GLN A 11 -7.788 -5.175 -1.257 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.529 -6.648 -2.184 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.557 -5.809 -3.492 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.842 -4.211 -3.421 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.308 -5.274 -5.544 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.845 -5.023 -4.612 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.514 -7.193 -6.495 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.754 -8.695 -5.956 1.00 0.00 H new ATOM 179 N ALA A 12 -5.194 -3.429 -1.507 1.00 0.00 N ATOM 180 CA ALA A 12 -4.236 -2.384 -1.192 1.00 0.00 C ATOM 181 C ALA A 12 -3.444 -2.755 0.049 1.00 0.00 C ATOM 182 O ALA A 12 -2.236 -2.568 0.090 1.00 0.00 O ATOM 183 CB ALA A 12 -4.933 -1.049 -1.008 1.00 0.00 C ATOM 0 H ALA A 12 -6.169 -3.132 -1.466 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.544 -2.287 -2.028 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.195 -0.282 -0.773 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.454 -0.781 -1.927 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.652 -1.123 -0.192 1.00 0.00 H new ATOM 189 N GLU A 13 -4.136 -3.300 1.044 1.00 0.00 N ATOM 190 CA GLU A 13 -3.505 -3.726 2.290 1.00 0.00 C ATOM 191 C GLU A 13 -2.459 -4.807 2.039 1.00 0.00 C ATOM 192 O GLU A 13 -1.409 -4.823 2.677 1.00 0.00 O ATOM 193 CB GLU A 13 -4.560 -4.236 3.276 1.00 0.00 C ATOM 194 CG GLU A 13 -5.097 -3.163 4.212 1.00 0.00 C ATOM 195 CD GLU A 13 -4.093 -2.765 5.280 1.00 0.00 C ATOM 196 OE1 GLU A 13 -2.997 -2.279 4.932 1.00 0.00 O ATOM 197 OE2 GLU A 13 -4.393 -2.947 6.478 1.00 0.00 O ATOM 0 H GLU A 13 -5.143 -3.458 1.011 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.003 -2.860 2.722 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.391 -4.664 2.715 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.128 -5.041 3.871 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.372 -2.283 3.631 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.007 -3.525 4.691 1.00 0.00 H new ATOM 204 N ALA A 14 -2.738 -5.705 1.099 1.00 0.00 N ATOM 205 CA ALA A 14 -1.804 -6.775 0.767 1.00 0.00 C ATOM 206 C ALA A 14 -0.552 -6.199 0.119 1.00 0.00 C ATOM 207 O ALA A 14 0.571 -6.612 0.417 1.00 0.00 O ATOM 208 CB ALA A 14 -2.462 -7.795 -0.151 1.00 0.00 C ATOM 0 H ALA A 14 -3.601 -5.713 0.555 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.516 -7.282 1.688 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.749 -8.585 -0.387 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.330 -8.226 0.347 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.779 -7.305 -1.072 1.00 0.00 H new ATOM 214 N GLU A 15 -0.753 -5.208 -0.742 1.00 0.00 N ATOM 215 CA GLU A 15 0.320 -4.531 -1.409 1.00 0.00 C ATOM 216 C GLU A 15 1.093 -3.732 -0.378 1.00 0.00 C ATOM 217 O GLU A 15 2.314 -3.801 -0.289 1.00 0.00 O ATOM 218 CB GLU A 15 -0.298 -3.615 -2.452 1.00 0.00 C ATOM 219 CG GLU A 15 0.691 -2.701 -3.112 1.00 0.00 C ATOM 220 CD GLU A 15 1.610 -3.401 -4.096 1.00 0.00 C ATOM 221 OE1 GLU A 15 1.123 -4.233 -4.889 1.00 0.00 O ATOM 222 OE2 GLU A 15 2.814 -3.079 -4.119 1.00 0.00 O ATOM 0 H GLU A 15 -1.679 -4.859 -0.990 1.00 0.00 H new ATOM 0 HA GLU A 15 1.004 -5.227 -1.895 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.783 -4.223 -3.215 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.076 -3.015 -1.981 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.150 -1.911 -3.633 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.296 -2.220 -2.344 1.00 0.00 H new ATOM 229 N ASN A 16 0.329 -2.993 0.408 1.00 0.00 N ATOM 230 CA ASN A 16 0.854 -2.157 1.489 1.00 0.00 C ATOM 231 C ASN A 16 1.735 -2.982 2.418 1.00 0.00 C ATOM 232 O ASN A 16 2.838 -2.571 2.775 1.00 0.00 O ATOM 233 CB ASN A 16 -0.318 -1.554 2.273 1.00 0.00 C ATOM 234 CG ASN A 16 0.079 -0.432 3.212 1.00 0.00 C ATOM 235 OD1 ASN A 16 0.851 -0.623 4.149 1.00 0.00 O ATOM 236 ND2 ASN A 16 -0.470 0.751 2.978 1.00 0.00 N ATOM 0 H ASN A 16 -0.686 -2.952 0.317 1.00 0.00 H new ATOM 0 HA ASN A 16 1.459 -1.357 1.063 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.058 -1.178 1.567 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.800 -2.343 2.850 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.256 1.542 3.586 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.106 0.871 2.190 1.00 0.00 H new ATOM 243 N TYR A 17 1.239 -4.162 2.779 1.00 0.00 N ATOM 244 CA TYR A 17 1.969 -5.082 3.645 1.00 0.00 C ATOM 245 C TYR A 17 3.335 -5.402 3.052 1.00 0.00 C ATOM 246 O TYR A 17 4.345 -5.426 3.758 1.00 0.00 O ATOM 247 CB TYR A 17 1.176 -6.385 3.829 1.00 0.00 C ATOM 248 CG TYR A 17 1.997 -7.511 4.423 1.00 0.00 C ATOM 249 CD1 TYR A 17 2.473 -7.440 5.727 1.00 0.00 C ATOM 250 CD2 TYR A 17 2.321 -8.630 3.667 1.00 0.00 C ATOM 251 CE1 TYR A 17 3.245 -8.453 6.258 1.00 0.00 C ATOM 252 CE2 TYR A 17 3.090 -9.650 4.195 1.00 0.00 C ATOM 253 CZ TYR A 17 3.551 -9.555 5.490 1.00 0.00 C ATOM 254 OH TYR A 17 4.328 -10.562 6.018 1.00 0.00 O ATOM 0 H TYR A 17 0.326 -4.506 2.482 1.00 0.00 H new ATOM 0 HA TYR A 17 2.103 -4.602 4.614 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.318 -6.192 4.473 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.784 -6.702 2.863 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.235 -6.579 6.334 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.966 -8.704 2.650 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.608 -8.382 7.273 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.328 -10.516 3.596 1.00 0.00 H new ATOM 0 HH TYR A 17 4.450 -11.267 5.348 1.00 0.00 H new ATOM 264 N GLN A 18 3.351 -5.647 1.750 1.00 0.00 N ATOM 265 CA GLN A 18 4.578 -5.973 1.042 1.00 0.00 C ATOM 266 C GLN A 18 5.480 -4.754 0.928 1.00 0.00 C ATOM 267 O GLN A 18 6.706 -4.878 0.929 1.00 0.00 O ATOM 268 CB GLN A 18 4.253 -6.543 -0.338 1.00 0.00 C ATOM 269 CG GLN A 18 3.632 -7.930 -0.283 1.00 0.00 C ATOM 270 CD GLN A 18 4.613 -8.998 0.169 1.00 0.00 C ATOM 271 OE1 GLN A 18 5.257 -8.877 1.213 1.00 0.00 O ATOM 272 NE2 GLN A 18 4.723 -10.059 -0.611 1.00 0.00 N ATOM 0 H GLN A 18 2.520 -5.626 1.159 1.00 0.00 H new ATOM 0 HA GLN A 18 5.116 -6.731 1.612 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.570 -5.866 -0.852 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.167 -6.584 -0.931 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.780 -7.915 0.397 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.248 -8.190 -1.269 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.172 -10.122 -1.467 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.358 -10.815 -0.357 1.00 0.00 H new ATOM 281 N LEU A 19 4.872 -3.575 0.856 1.00 0.00 N ATOM 282 CA LEU A 19 5.631 -2.337 0.770 1.00 0.00 C ATOM 283 C LEU A 19 6.348 -2.096 2.086 1.00 0.00 C ATOM 284 O LEU A 19 7.553 -1.874 2.110 1.00 0.00 O ATOM 285 CB LEU A 19 4.723 -1.148 0.452 1.00 0.00 C ATOM 286 CG LEU A 19 3.880 -1.282 -0.816 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.165 0.020 -1.114 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.735 -1.691 -2.001 1.00 0.00 C ATOM 0 H LEU A 19 3.859 -3.453 0.856 1.00 0.00 H new ATOM 0 HA LEU A 19 6.355 -2.433 -0.039 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.053 -0.989 1.297 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.342 -0.255 0.363 1.00 0.00 H new ATOM 0 HG LEU A 19 3.139 -2.063 -0.645 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.569 -0.091 -2.020 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.512 0.276 -0.279 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.899 0.813 -1.258 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.109 -1.779 -2.889 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.504 -0.938 -2.172 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.208 -2.651 -1.794 1.00 0.00 H new ATOM 300 N GLU A 20 5.595 -2.167 3.179 1.00 0.00 N ATOM 301 CA GLU A 20 6.150 -1.979 4.511 1.00 0.00 C ATOM 302 C GLU A 20 7.214 -3.030 4.791 1.00 0.00 C ATOM 303 O GLU A 20 8.236 -2.745 5.416 1.00 0.00 O ATOM 304 CB GLU A 20 5.044 -2.061 5.561 1.00 0.00 C ATOM 305 CG GLU A 20 4.096 -0.876 5.540 1.00 0.00 C ATOM 306 CD GLU A 20 4.758 0.404 6.009 1.00 0.00 C ATOM 307 OE1 GLU A 20 5.634 0.933 5.297 1.00 0.00 O ATOM 308 OE2 GLU A 20 4.414 0.881 7.109 1.00 0.00 O ATOM 0 H GLU A 20 4.593 -2.355 3.166 1.00 0.00 H new ATOM 0 HA GLU A 20 6.609 -0.992 4.561 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.472 -2.976 5.403 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.498 -2.135 6.549 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.717 -0.736 4.528 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.237 -1.091 6.175 1.00 0.00 H new ATOM 315 N GLN A 21 6.971 -4.239 4.304 1.00 0.00 N ATOM 316 CA GLN A 21 7.902 -5.342 4.471 1.00 0.00 C ATOM 317 C GLN A 21 9.191 -5.040 3.714 1.00 0.00 C ATOM 318 O GLN A 21 10.292 -5.248 4.223 1.00 0.00 O ATOM 319 CB GLN A 21 7.272 -6.635 3.944 1.00 0.00 C ATOM 320 CG GLN A 21 8.113 -7.878 4.179 1.00 0.00 C ATOM 321 CD GLN A 21 8.127 -8.336 5.629 1.00 0.00 C ATOM 322 OE1 GLN A 21 8.834 -9.277 5.983 1.00 0.00 O ATOM 323 NE2 GLN A 21 7.326 -7.700 6.473 1.00 0.00 N ATOM 0 H GLN A 21 6.127 -4.480 3.785 1.00 0.00 H new ATOM 0 HA GLN A 21 8.131 -5.467 5.529 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.300 -6.772 4.419 1.00 0.00 H new ATOM 0 HB3 GLN A 21 7.092 -6.529 2.874 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.734 -8.687 3.554 1.00 0.00 H new ATOM 0 HG3 GLN A 21 9.136 -7.681 3.859 1.00 0.00 H new ATOM 0 HE21 GLN A 21 6.753 -6.923 6.145 1.00 0.00 H new ATOM 0 HE22 GLN A 21 7.283 -7.988 7.451 1.00 0.00 H new ATOM 332 N GLU A 22 9.036 -4.531 2.498 1.00 0.00 N ATOM 333 CA GLU A 22 10.166 -4.179 1.659 1.00 0.00 C ATOM 334 C GLU A 22 10.926 -3.010 2.274 1.00 0.00 C ATOM 335 O GLU A 22 12.146 -3.049 2.392 1.00 0.00 O ATOM 336 CB GLU A 22 9.679 -3.810 0.256 1.00 0.00 C ATOM 337 CG GLU A 22 10.798 -3.617 -0.749 1.00 0.00 C ATOM 338 CD GLU A 22 11.444 -4.918 -1.175 1.00 0.00 C ATOM 339 OE1 GLU A 22 10.967 -5.993 -0.751 1.00 0.00 O ATOM 340 OE2 GLU A 22 12.419 -4.872 -1.948 1.00 0.00 O ATOM 0 H GLU A 22 8.127 -4.353 2.071 1.00 0.00 H new ATOM 0 HA GLU A 22 10.836 -5.036 1.586 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.011 -4.592 -0.104 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.093 -2.893 0.314 1.00 0.00 H new ATOM 0 HG2 GLU A 22 10.404 -3.108 -1.629 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.558 -2.965 -0.317 1.00 0.00 H new ATOM 347 N VAL A 23 10.186 -1.978 2.676 1.00 0.00 N ATOM 348 CA VAL A 23 10.776 -0.796 3.290 1.00 0.00 C ATOM 349 C VAL A 23 11.580 -1.177 4.529 1.00 0.00 C ATOM 350 O VAL A 23 12.720 -0.741 4.689 1.00 0.00 O ATOM 351 CB VAL A 23 9.699 0.250 3.664 1.00 0.00 C ATOM 352 CG1 VAL A 23 10.277 1.327 4.570 1.00 0.00 C ATOM 353 CG2 VAL A 23 9.108 0.878 2.407 1.00 0.00 C ATOM 0 H VAL A 23 9.171 -1.940 2.585 1.00 0.00 H new ATOM 0 HA VAL A 23 11.444 -0.348 2.554 1.00 0.00 H new ATOM 0 HB VAL A 23 8.905 -0.262 4.207 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.500 2.050 4.818 1.00 0.00 H new ATOM 0 HG12 VAL A 23 10.653 0.869 5.485 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.094 1.835 4.057 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.352 1.611 2.688 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.898 1.370 1.840 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.650 0.102 1.793 1.00 0.00 H new ATOM 363 N ALA A 24 10.993 -2.011 5.386 1.00 0.00 N ATOM 364 CA ALA A 24 11.671 -2.462 6.592 1.00 0.00 C ATOM 365 C ALA A 24 12.978 -3.150 6.234 1.00 0.00 C ATOM 366 O ALA A 24 14.005 -2.915 6.867 1.00 0.00 O ATOM 367 CB ALA A 24 10.789 -3.409 7.386 1.00 0.00 C ATOM 0 H ALA A 24 10.052 -2.385 5.265 1.00 0.00 H new ATOM 0 HA ALA A 24 11.884 -1.589 7.209 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.317 -3.733 8.283 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.870 -2.897 7.671 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.546 -4.278 6.775 1.00 0.00 H new ATOM 373 N GLN A 25 12.928 -3.987 5.203 1.00 0.00 N ATOM 374 CA GLN A 25 14.104 -4.704 4.743 1.00 0.00 C ATOM 375 C GLN A 25 15.147 -3.736 4.194 1.00 0.00 C ATOM 376 O GLN A 25 16.298 -3.761 4.614 1.00 0.00 O ATOM 377 CB GLN A 25 13.723 -5.725 3.669 1.00 0.00 C ATOM 378 CG GLN A 25 14.912 -6.480 3.095 1.00 0.00 C ATOM 379 CD GLN A 25 14.494 -7.614 2.180 1.00 0.00 C ATOM 380 OE1 GLN A 25 13.704 -7.425 1.257 1.00 0.00 O ATOM 381 NE2 GLN A 25 15.029 -8.797 2.422 1.00 0.00 N ATOM 0 H GLN A 25 12.080 -4.184 4.671 1.00 0.00 H new ATOM 0 HA GLN A 25 14.533 -5.231 5.595 1.00 0.00 H new ATOM 0 HB2 GLN A 25 13.020 -6.441 4.094 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.205 -5.211 2.859 1.00 0.00 H new ATOM 0 HG2 GLN A 25 15.546 -5.787 2.542 1.00 0.00 H new ATOM 0 HG3 GLN A 25 15.513 -6.879 3.912 1.00 0.00 H new ATOM 0 HE21 GLN A 25 15.681 -8.913 3.198 1.00 0.00 H new ATOM 0 HE22 GLN A 25 14.790 -9.595 1.833 1.00 0.00 H new ATOM 390 N LEU A 26 14.737 -2.887 3.258 1.00 0.00 N ATOM 391 CA LEU A 26 15.641 -1.916 2.646 1.00 0.00 C ATOM 392 C LEU A 26 16.286 -1.017 3.698 1.00 0.00 C ATOM 393 O LEU A 26 17.499 -0.819 3.684 1.00 0.00 O ATOM 394 CB LEU A 26 14.899 -1.079 1.606 1.00 0.00 C ATOM 395 CG LEU A 26 14.165 -1.892 0.532 1.00 0.00 C ATOM 396 CD1 LEU A 26 13.446 -0.977 -0.434 1.00 0.00 C ATOM 397 CD2 LEU A 26 15.127 -2.799 -0.219 1.00 0.00 C ATOM 0 H LEU A 26 13.781 -2.851 2.904 1.00 0.00 H new ATOM 0 HA LEU A 26 16.438 -2.468 2.147 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.176 -0.445 2.119 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.613 -0.417 1.116 1.00 0.00 H new ATOM 0 HG LEU A 26 13.427 -2.517 1.034 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.932 -1.574 -1.187 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.718 -0.374 0.109 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.168 -0.322 -0.921 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.580 -3.364 -0.974 1.00 0.00 H new ATOM 0 HD22 LEU A 26 15.894 -2.195 -0.703 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.597 -3.490 0.481 1.00 0.00 H new ATOM 409 N GLU A 27 15.481 -0.497 4.618 1.00 0.00 N ATOM 410 CA GLU A 27 15.995 0.357 5.687 1.00 0.00 C ATOM 411 C GLU A 27 16.970 -0.421 6.566 1.00 0.00 C ATOM 412 O GLU A 27 18.014 0.095 6.967 1.00 0.00 O ATOM 413 CB GLU A 27 14.847 0.886 6.555 1.00 0.00 C ATOM 414 CG GLU A 27 14.011 1.982 5.909 1.00 0.00 C ATOM 415 CD GLU A 27 14.749 3.304 5.776 1.00 0.00 C ATOM 416 OE1 GLU A 27 15.993 3.321 5.868 1.00 0.00 O ATOM 417 OE2 GLU A 27 14.079 4.339 5.583 1.00 0.00 O ATOM 0 H GLU A 27 14.473 -0.650 4.647 1.00 0.00 H new ATOM 0 HA GLU A 27 16.513 1.198 5.226 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.192 0.054 6.813 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.262 1.267 7.488 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.693 1.651 4.921 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.108 2.136 6.500 1.00 0.00 H new ATOM 424 N HIS A 28 16.613 -1.664 6.857 1.00 0.00 N ATOM 425 CA HIS A 28 17.428 -2.538 7.688 1.00 0.00 C ATOM 426 C HIS A 28 18.750 -2.885 6.996 1.00 0.00 C ATOM 427 O HIS A 28 19.807 -2.891 7.629 1.00 0.00 O ATOM 428 CB HIS A 28 16.627 -3.801 8.017 1.00 0.00 C ATOM 429 CG HIS A 28 17.308 -4.752 8.950 1.00 0.00 C ATOM 430 ND1 HIS A 28 17.856 -4.395 10.163 1.00 0.00 N ATOM 431 CD2 HIS A 28 17.497 -6.087 8.830 1.00 0.00 C ATOM 432 CE1 HIS A 28 18.356 -5.501 10.730 1.00 0.00 C ATOM 433 NE2 HIS A 28 18.164 -6.557 9.962 1.00 0.00 N ATOM 0 H HIS A 28 15.751 -2.095 6.524 1.00 0.00 H new ATOM 0 HA HIS A 28 17.680 -2.021 8.614 1.00 0.00 H new ATOM 0 HB2 HIS A 28 15.673 -3.506 8.454 1.00 0.00 H new ATOM 0 HB3 HIS A 28 16.403 -4.324 7.087 1.00 0.00 H new ATOM 0 HD2 HIS A 28 17.182 -6.692 7.992 1.00 0.00 H new ATOM 0 HE1 HIS A 28 18.851 -5.525 11.690 1.00 0.00 H new ATOM 0 HE2 HIS A 28 18.445 -7.518 10.156 1.00 0.00 H new ATOM 441 N GLU A 29 18.687 -3.158 5.697 1.00 0.00 N ATOM 442 CA GLU A 29 19.878 -3.490 4.921 1.00 0.00 C ATOM 443 C GLU A 29 20.717 -2.240 4.679 1.00 0.00 C ATOM 444 O GLU A 29 21.929 -2.311 4.480 1.00 0.00 O ATOM 445 CB GLU A 29 19.487 -4.119 3.582 1.00 0.00 C ATOM 446 CG GLU A 29 18.712 -5.424 3.708 1.00 0.00 C ATOM 447 CD GLU A 29 19.575 -6.588 4.149 1.00 0.00 C ATOM 448 OE1 GLU A 29 20.223 -6.493 5.211 1.00 0.00 O ATOM 449 OE2 GLU A 29 19.596 -7.614 3.434 1.00 0.00 O ATOM 0 H GLU A 29 17.821 -3.156 5.157 1.00 0.00 H new ATOM 0 HA GLU A 29 20.468 -4.210 5.489 1.00 0.00 H new ATOM 0 HB2 GLU A 29 18.885 -3.405 3.020 1.00 0.00 H new ATOM 0 HB3 GLU A 29 20.391 -4.301 3.001 1.00 0.00 H new ATOM 0 HG2 GLU A 29 17.900 -5.290 4.423 1.00 0.00 H new ATOM 0 HG3 GLU A 29 18.255 -5.662 2.748 1.00 0.00 H new ATOM 456 N CYS A 30 20.060 -1.094 4.698 1.00 0.00 N ATOM 457 CA CYS A 30 20.731 0.180 4.487 1.00 0.00 C ATOM 458 C CYS A 30 21.399 0.647 5.778 1.00 0.00 C ATOM 459 O CYS A 30 22.412 1.344 5.747 1.00 0.00 O ATOM 460 CB CYS A 30 19.729 1.232 3.989 1.00 0.00 C ATOM 461 SG CYS A 30 20.454 2.872 3.647 1.00 0.00 S ATOM 0 H CYS A 30 19.056 -1.018 4.858 1.00 0.00 H new ATOM 0 HA CYS A 30 21.502 0.048 3.727 1.00 0.00 H new ATOM 0 HB2 CYS A 30 19.256 0.862 3.079 1.00 0.00 H new ATOM 0 HB3 CYS A 30 18.942 1.346 4.734 1.00 0.00 H new ATOM 466 N GLY A 31 20.831 0.254 6.910 1.00 0.00 N ATOM 467 CA GLY A 31 21.383 0.639 8.192 1.00 0.00 C ATOM 468 C GLY A 31 20.346 0.590 9.291 1.00 0.00 C ATOM 469 O GLY A 31 19.998 1.616 9.876 1.00 0.00 O ATOM 0 H GLY A 31 19.994 -0.327 6.962 1.00 0.00 H new ATOM 0 HA2 GLY A 31 22.211 -0.024 8.444 1.00 0.00 H new ATOM 0 HA3 GLY A 31 21.791 1.647 8.123 1.00 0.00 H new HETATM 473 N NH2 A 32 19.837 -0.602 9.565 1.00 0.00 N TER 476 NH2 A 32 HETATM 477 C ACE B 0 -18.980 -0.063 6.076 1.00 0.00 C HETATM 478 O ACE B 0 -19.377 -1.028 5.419 1.00 0.00 O HETATM 479 CH3 ACE B 0 -18.089 -0.261 7.299 1.00 0.00 C HETATM 0 H1 ACE B 0 -17.141 0.255 7.146 1.00 0.00 H new HETATM 0 H2 ACE B 0 -18.585 0.145 8.180 1.00 0.00 H new HETATM 0 H3 ACE B 0 -17.903 -1.325 7.445 1.00 0.00 H new ATOM 483 N GLU B 1 -19.289 1.193 5.776 1.00 0.00 N ATOM 484 CA GLU B 1 -20.127 1.527 4.633 1.00 0.00 C ATOM 485 C GLU B 1 -19.294 1.762 3.384 1.00 0.00 C ATOM 486 O GLU B 1 -18.064 1.799 3.443 1.00 0.00 O ATOM 487 CB GLU B 1 -20.982 2.764 4.928 1.00 0.00 C ATOM 488 CG GLU B 1 -20.235 3.910 5.585 1.00 0.00 C ATOM 489 CD GLU B 1 -21.106 5.139 5.741 1.00 0.00 C ATOM 490 OE1 GLU B 1 -21.639 5.627 4.723 1.00 0.00 O ATOM 491 OE2 GLU B 1 -21.276 5.617 6.882 1.00 0.00 O ATOM 0 H GLU B 1 -18.969 2.000 6.312 1.00 0.00 H new ATOM 0 HA GLU B 1 -20.784 0.676 4.452 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -21.416 3.120 3.994 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -21.810 2.471 5.573 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -19.875 3.594 6.564 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -19.358 4.161 4.988 1.00 0.00 H new ATOM 498 N VAL B 2 -19.980 1.930 2.260 1.00 0.00 N ATOM 499 CA VAL B 2 -19.328 2.179 0.982 1.00 0.00 C ATOM 500 C VAL B 2 -18.429 3.410 1.079 1.00 0.00 C ATOM 501 O VAL B 2 -17.234 3.337 0.794 1.00 0.00 O ATOM 502 CB VAL B 2 -20.367 2.363 -0.152 1.00 0.00 C ATOM 503 CG1 VAL B 2 -19.719 2.891 -1.423 1.00 0.00 C ATOM 504 CG2 VAL B 2 -21.074 1.047 -0.440 1.00 0.00 C ATOM 0 H VAL B 2 -20.998 1.898 2.209 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.717 1.309 0.741 1.00 0.00 H new ATOM 0 HB VAL B 2 -21.097 3.098 0.186 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.478 3.008 -2.197 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.255 3.857 -1.221 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -18.959 2.188 -1.763 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.801 1.192 -1.239 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.342 0.300 -0.747 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.586 0.705 0.459 1.00 0.00 H new ATOM 514 N GLN B 3 -18.996 4.530 1.516 1.00 0.00 N ATOM 515 CA GLN B 3 -18.229 5.764 1.674 1.00 0.00 C ATOM 516 C GLN B 3 -17.091 5.576 2.666 1.00 0.00 C ATOM 517 O GLN B 3 -16.026 6.177 2.527 1.00 0.00 O ATOM 518 CB GLN B 3 -19.136 6.901 2.141 1.00 0.00 C ATOM 519 CG GLN B 3 -19.857 7.623 1.013 1.00 0.00 C ATOM 520 CD GLN B 3 -18.917 8.454 0.157 1.00 0.00 C ATOM 521 OE1 GLN B 3 -17.985 7.934 -0.453 1.00 0.00 O ATOM 522 NE2 GLN B 3 -19.162 9.752 0.099 1.00 0.00 N ATOM 0 H GLN B 3 -19.981 4.610 1.767 1.00 0.00 H new ATOM 0 HA GLN B 3 -17.805 6.020 0.703 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -19.876 6.500 2.833 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -18.538 7.623 2.697 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -20.364 6.891 0.384 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -20.627 8.270 1.434 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -19.945 10.147 0.620 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -18.568 10.358 -0.466 1.00 0.00 H new ATOM 531 N ALA B 4 -17.317 4.729 3.660 1.00 0.00 N ATOM 532 CA ALA B 4 -16.310 4.456 4.672 1.00 0.00 C ATOM 533 C ALA B 4 -15.104 3.746 4.063 1.00 0.00 C ATOM 534 O ALA B 4 -13.953 4.080 4.358 1.00 0.00 O ATOM 535 CB ALA B 4 -16.899 3.616 5.793 1.00 0.00 C ATOM 0 H ALA B 4 -18.191 4.219 3.786 1.00 0.00 H new ATOM 0 HA ALA B 4 -15.977 5.409 5.083 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -16.132 3.420 6.543 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -17.728 4.154 6.254 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -17.260 2.671 5.388 1.00 0.00 H new ATOM 541 N LEU B 5 -15.378 2.761 3.220 1.00 0.00 N ATOM 542 CA LEU B 5 -14.328 1.986 2.578 1.00 0.00 C ATOM 543 C LEU B 5 -13.644 2.774 1.469 1.00 0.00 C ATOM 544 O LEU B 5 -12.445 2.624 1.263 1.00 0.00 O ATOM 545 CB LEU B 5 -14.893 0.676 2.031 1.00 0.00 C ATOM 546 CG LEU B 5 -15.468 -0.273 3.088 1.00 0.00 C ATOM 547 CD1 LEU B 5 -16.074 -1.499 2.429 1.00 0.00 C ATOM 548 CD2 LEU B 5 -14.391 -0.681 4.085 1.00 0.00 C ATOM 0 H LEU B 5 -16.324 2.479 2.964 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.575 1.760 3.333 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.676 0.909 1.309 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.104 0.156 1.488 1.00 0.00 H new ATOM 0 HG LEU B 5 -16.255 0.253 3.629 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.477 -2.162 3.195 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -16.875 -1.192 1.756 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.306 -2.025 1.862 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -14.819 -1.355 4.827 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.581 -1.187 3.559 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -14.001 0.207 4.583 1.00 0.00 H new ATOM 560 N LYS B 6 -14.394 3.611 0.762 1.00 0.00 N ATOM 561 CA LYS B 6 -13.821 4.414 -0.317 1.00 0.00 C ATOM 562 C LYS B 6 -12.680 5.278 0.208 1.00 0.00 C ATOM 563 O LYS B 6 -11.601 5.316 -0.382 1.00 0.00 O ATOM 564 CB LYS B 6 -14.885 5.291 -0.969 1.00 0.00 C ATOM 565 CG LYS B 6 -15.908 4.512 -1.777 1.00 0.00 C ATOM 566 CD LYS B 6 -17.082 5.391 -2.164 1.00 0.00 C ATOM 567 CE LYS B 6 -16.656 6.526 -3.078 1.00 0.00 C ATOM 568 NZ LYS B 6 -17.720 7.552 -3.207 1.00 0.00 N ATOM 0 H LYS B 6 -15.393 3.753 0.913 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.428 3.732 -1.071 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.402 5.857 -0.194 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -14.397 6.016 -1.620 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.438 4.111 -2.675 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.263 3.661 -1.196 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -17.840 4.787 -2.663 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -17.542 5.801 -1.265 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -15.750 6.988 -2.687 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -16.412 6.129 -4.063 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -17.359 8.359 -3.754 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -18.541 7.141 -3.696 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -18.007 7.876 -2.261 1.00 0.00 H new ATOM 582 N LYS B 7 -12.908 5.944 1.336 1.00 0.00 N ATOM 583 CA LYS B 7 -11.872 6.775 1.940 1.00 0.00 C ATOM 584 C LYS B 7 -10.717 5.898 2.410 1.00 0.00 C ATOM 585 O LYS B 7 -9.555 6.309 2.367 1.00 0.00 O ATOM 586 CB LYS B 7 -12.429 7.609 3.098 1.00 0.00 C ATOM 587 CG LYS B 7 -13.097 8.907 2.660 1.00 0.00 C ATOM 588 CD LYS B 7 -14.406 8.659 1.927 1.00 0.00 C ATOM 589 CE LYS B 7 -15.001 9.950 1.390 1.00 0.00 C ATOM 590 NZ LYS B 7 -15.182 10.973 2.455 1.00 0.00 N ATOM 0 H LYS B 7 -13.791 5.925 1.846 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.505 7.471 1.186 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -13.152 7.008 3.650 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -11.617 7.844 3.787 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -13.284 9.530 3.534 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -12.419 9.462 2.012 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -14.236 7.966 1.103 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -15.117 8.183 2.602 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -14.352 10.350 0.611 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -15.964 9.738 0.925 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -15.756 11.759 2.088 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -15.664 10.544 3.270 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -14.253 11.332 2.753 1.00 0.00 H new ATOM 604 N ARG B 8 -11.046 4.671 2.816 1.00 0.00 N ATOM 605 CA ARG B 8 -10.046 3.698 3.252 1.00 0.00 C ATOM 606 C ARG B 8 -9.162 3.333 2.064 1.00 0.00 C ATOM 607 O ARG B 8 -7.936 3.297 2.170 1.00 0.00 O ATOM 608 CB ARG B 8 -10.748 2.455 3.813 1.00 0.00 C ATOM 609 CG ARG B 8 -9.829 1.282 4.121 1.00 0.00 C ATOM 610 CD ARG B 8 -8.903 1.568 5.288 1.00 0.00 C ATOM 611 NE ARG B 8 -8.340 0.336 5.846 1.00 0.00 N ATOM 612 CZ ARG B 8 -7.376 0.295 6.767 1.00 0.00 C ATOM 613 NH1 ARG B 8 -6.770 1.406 7.167 1.00 0.00 N ATOM 614 NH2 ARG B 8 -7.014 -0.872 7.283 1.00 0.00 N ATOM 0 H ARG B 8 -12.005 4.326 2.852 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.424 4.123 4.040 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -11.274 2.734 4.726 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.502 2.128 3.097 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -10.430 0.401 4.345 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -9.235 1.047 3.238 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.095 2.222 4.960 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.450 2.103 6.064 1.00 0.00 H new ATOM 0 HE ARG B 8 -8.711 -0.552 5.507 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.040 2.306 6.769 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -6.034 1.360 7.872 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -7.472 -1.730 6.975 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -6.278 -0.912 7.988 1.00 0.00 H new ATOM 628 N VAL B 9 -9.803 3.091 0.926 1.00 0.00 N ATOM 629 CA VAL B 9 -9.101 2.758 -0.305 1.00 0.00 C ATOM 630 C VAL B 9 -8.178 3.905 -0.712 1.00 0.00 C ATOM 631 O VAL B 9 -7.004 3.696 -1.022 1.00 0.00 O ATOM 632 CB VAL B 9 -10.094 2.457 -1.456 1.00 0.00 C ATOM 633 CG1 VAL B 9 -9.365 2.228 -2.771 1.00 0.00 C ATOM 634 CG2 VAL B 9 -10.955 1.250 -1.123 1.00 0.00 C ATOM 0 H VAL B 9 -10.818 3.120 0.832 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.509 1.862 -0.118 1.00 0.00 H new ATOM 0 HB VAL B 9 -10.737 3.330 -1.569 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -10.090 2.019 -3.558 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -8.794 3.120 -3.031 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -8.687 1.381 -2.668 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -11.645 1.057 -1.945 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.318 0.379 -0.972 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.521 1.447 -0.213 1.00 0.00 H new ATOM 644 N GLN B 10 -8.718 5.119 -0.694 1.00 0.00 N ATOM 645 CA GLN B 10 -7.956 6.307 -1.055 1.00 0.00 C ATOM 646 C GLN B 10 -6.785 6.512 -0.100 1.00 0.00 C ATOM 647 O GLN B 10 -5.704 6.939 -0.511 1.00 0.00 O ATOM 648 CB GLN B 10 -8.861 7.542 -1.048 1.00 0.00 C ATOM 649 CG GLN B 10 -10.003 7.469 -2.052 1.00 0.00 C ATOM 650 CD GLN B 10 -9.537 7.552 -3.498 1.00 0.00 C ATOM 651 OE1 GLN B 10 -10.281 7.211 -4.418 1.00 0.00 O ATOM 652 NE2 GLN B 10 -8.316 8.027 -3.715 1.00 0.00 N ATOM 0 H GLN B 10 -9.686 5.306 -0.432 1.00 0.00 H new ATOM 0 HA GLN B 10 -7.560 6.163 -2.060 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -9.276 7.672 -0.048 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -8.258 8.425 -1.260 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -10.548 6.536 -1.906 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -10.703 8.281 -1.856 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -7.727 8.300 -2.928 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -7.967 8.119 -4.669 1.00 0.00 H new ATOM 661 N ALA B 11 -7.004 6.203 1.172 1.00 0.00 N ATOM 662 CA ALA B 11 -5.969 6.348 2.181 1.00 0.00 C ATOM 663 C ALA B 11 -4.844 5.360 1.921 1.00 0.00 C ATOM 664 O ALA B 11 -3.664 5.712 1.974 1.00 0.00 O ATOM 665 CB ALA B 11 -6.549 6.147 3.571 1.00 0.00 C ATOM 0 H ALA B 11 -7.892 5.850 1.527 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.564 7.358 2.125 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.760 6.259 4.314 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -7.326 6.890 3.752 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.978 5.148 3.645 1.00 0.00 H new ATOM 671 N LEU B 12 -5.221 4.123 1.621 1.00 0.00 N ATOM 672 CA LEU B 12 -4.250 3.083 1.333 1.00 0.00 C ATOM 673 C LEU B 12 -3.440 3.444 0.101 1.00 0.00 C ATOM 674 O LEU B 12 -2.227 3.375 0.127 1.00 0.00 O ATOM 675 CB LEU B 12 -4.930 1.728 1.130 1.00 0.00 C ATOM 676 CG LEU B 12 -5.430 1.056 2.406 1.00 0.00 C ATOM 677 CD1 LEU B 12 -6.512 0.039 2.086 1.00 0.00 C ATOM 678 CD2 LEU B 12 -4.272 0.382 3.123 1.00 0.00 C ATOM 0 H LEU B 12 -6.193 3.819 1.572 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.583 3.004 2.191 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -5.774 1.860 0.453 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -4.227 1.057 0.636 1.00 0.00 H new ATOM 0 HG LEU B 12 -5.858 1.818 3.057 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -6.856 -0.429 3.008 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -7.349 0.539 1.599 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.109 -0.724 1.420 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.636 -0.096 4.033 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -3.828 -0.370 2.471 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.520 1.128 3.381 1.00 0.00 H new ATOM 690 N LYS B 13 -4.120 3.839 -0.971 1.00 0.00 N ATOM 691 CA LYS B 13 -3.442 4.213 -2.212 1.00 0.00 C ATOM 692 C LYS B 13 -2.459 5.355 -1.986 1.00 0.00 C ATOM 693 O LYS B 13 -1.368 5.358 -2.549 1.00 0.00 O ATOM 694 CB LYS B 13 -4.453 4.600 -3.291 1.00 0.00 C ATOM 695 CG LYS B 13 -4.845 3.449 -4.209 1.00 0.00 C ATOM 696 CD LYS B 13 -5.489 2.302 -3.442 1.00 0.00 C ATOM 697 CE LYS B 13 -5.825 1.132 -4.351 1.00 0.00 C ATOM 698 NZ LYS B 13 -6.762 1.516 -5.440 1.00 0.00 N ATOM 0 H LYS B 13 -5.137 3.909 -1.008 1.00 0.00 H new ATOM 0 HA LYS B 13 -2.882 3.341 -2.551 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -5.350 4.991 -2.811 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -4.036 5.407 -3.894 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.537 3.811 -4.969 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -3.961 3.084 -4.731 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.814 1.968 -2.654 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -6.397 2.656 -2.955 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -4.907 0.738 -4.787 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -6.267 0.330 -3.760 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -7.402 0.722 -5.643 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -7.319 2.343 -5.143 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -6.221 1.752 -6.296 1.00 0.00 H new ATOM 712 N ALA B 14 -2.837 6.312 -1.151 1.00 0.00 N ATOM 713 CA ALA B 14 -1.960 7.437 -0.852 1.00 0.00 C ATOM 714 C ALA B 14 -0.710 6.939 -0.133 1.00 0.00 C ATOM 715 O ALA B 14 0.414 7.297 -0.484 1.00 0.00 O ATOM 716 CB ALA B 14 -2.689 8.474 -0.010 1.00 0.00 C ATOM 0 H ALA B 14 -3.737 6.334 -0.672 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.662 7.912 -1.786 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.018 9.306 0.203 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.559 8.840 -0.556 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -3.013 8.020 0.927 1.00 0.00 H new ATOM 722 N ARG B 15 -0.928 6.087 0.861 1.00 0.00 N ATOM 723 CA ARG B 15 0.158 5.499 1.638 1.00 0.00 C ATOM 724 C ARG B 15 0.984 4.550 0.770 1.00 0.00 C ATOM 725 O ARG B 15 2.208 4.508 0.865 1.00 0.00 O ATOM 726 CB ARG B 15 -0.439 4.747 2.831 1.00 0.00 C ATOM 727 CG ARG B 15 0.538 3.856 3.578 1.00 0.00 C ATOM 728 CD ARG B 15 1.484 4.650 4.464 1.00 0.00 C ATOM 729 NE ARG B 15 2.159 3.782 5.427 1.00 0.00 N ATOM 730 CZ ARG B 15 1.537 3.161 6.436 1.00 0.00 C ATOM 731 NH1 ARG B 15 0.252 3.406 6.687 1.00 0.00 N ATOM 732 NH2 ARG B 15 2.198 2.307 7.204 1.00 0.00 N ATOM 0 H ARG B 15 -1.858 5.785 1.151 1.00 0.00 H new ATOM 0 HA ARG B 15 0.819 6.288 1.996 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -0.853 5.474 3.530 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -1.269 4.135 2.478 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -0.017 3.145 4.189 1.00 0.00 H new ATOM 0 HG3 ARG B 15 1.118 3.275 2.861 1.00 0.00 H new ATOM 0 HD2 ARG B 15 2.225 5.158 3.846 1.00 0.00 H new ATOM 0 HD3 ARG B 15 0.927 5.423 4.994 1.00 0.00 H new ATOM 0 HE ARG B 15 3.164 3.641 5.324 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -0.263 4.070 6.109 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -0.217 2.930 7.457 1.00 0.00 H new ATOM 0 HH21 ARG B 15 3.185 2.121 7.027 1.00 0.00 H new ATOM 0 HH22 ARG B 15 1.720 1.836 7.972 1.00 0.00 H new ATOM 746 N ASN B 16 0.287 3.804 -0.074 1.00 0.00 N ATOM 747 CA ASN B 16 0.900 2.849 -0.981 1.00 0.00 C ATOM 748 C ASN B 16 1.779 3.563 -1.991 1.00 0.00 C ATOM 749 O ASN B 16 2.882 3.118 -2.292 1.00 0.00 O ATOM 750 CB ASN B 16 -0.191 2.042 -1.702 1.00 0.00 C ATOM 751 CG ASN B 16 -0.627 0.824 -0.909 1.00 0.00 C ATOM 752 OD1 ASN B 16 -0.897 0.910 0.284 1.00 0.00 O ATOM 753 ND2 ASN B 16 -0.740 -0.313 -1.574 1.00 0.00 N ATOM 0 H ASN B 16 -0.729 3.846 -0.148 1.00 0.00 H new ATOM 0 HA ASN B 16 1.525 2.167 -0.404 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.054 2.683 -1.883 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.180 1.724 -2.677 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -1.060 -1.154 -1.095 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.507 -0.349 -2.566 1.00 0.00 H new ATOM 760 N TYR B 17 1.285 4.680 -2.504 1.00 0.00 N ATOM 761 CA TYR B 17 2.022 5.471 -3.478 1.00 0.00 C ATOM 762 C TYR B 17 3.340 5.951 -2.876 1.00 0.00 C ATOM 763 O TYR B 17 4.398 5.831 -3.500 1.00 0.00 O ATOM 764 CB TYR B 17 1.167 6.661 -3.930 1.00 0.00 C ATOM 765 CG TYR B 17 1.551 7.229 -5.281 1.00 0.00 C ATOM 766 CD1 TYR B 17 2.784 7.833 -5.486 1.00 0.00 C ATOM 767 CD2 TYR B 17 0.673 7.159 -6.355 1.00 0.00 C ATOM 768 CE1 TYR B 17 3.130 8.352 -6.720 1.00 0.00 C ATOM 769 CE2 TYR B 17 1.013 7.672 -7.591 1.00 0.00 C ATOM 770 CZ TYR B 17 2.242 8.267 -7.767 1.00 0.00 C ATOM 771 OH TYR B 17 2.585 8.785 -8.994 1.00 0.00 O ATOM 0 H TYR B 17 0.371 5.061 -2.260 1.00 0.00 H new ATOM 0 HA TYR B 17 2.249 4.853 -4.347 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.123 6.351 -3.963 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.241 7.451 -3.183 1.00 0.00 H new ATOM 0 HD1 TYR B 17 3.485 7.899 -4.667 1.00 0.00 H new ATOM 0 HD2 TYR B 17 -0.293 6.695 -6.221 1.00 0.00 H new ATOM 0 HE1 TYR B 17 4.092 8.822 -6.861 1.00 0.00 H new ATOM 0 HE2 TYR B 17 0.318 7.607 -8.415 1.00 0.00 H new ATOM 0 HH TYR B 17 1.850 8.643 -9.626 1.00 0.00 H new ATOM 781 N ALA B 18 3.274 6.479 -1.655 1.00 0.00 N ATOM 782 CA ALA B 18 4.467 6.962 -0.972 1.00 0.00 C ATOM 783 C ALA B 18 5.384 5.805 -0.590 1.00 0.00 C ATOM 784 O ALA B 18 6.605 5.935 -0.611 1.00 0.00 O ATOM 785 CB ALA B 18 4.094 7.767 0.260 1.00 0.00 C ATOM 0 H ALA B 18 2.410 6.582 -1.123 1.00 0.00 H new ATOM 0 HA ALA B 18 5.005 7.613 -1.661 1.00 0.00 H new ATOM 0 HB1 ALA B 18 5.000 8.117 0.754 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.487 8.623 -0.035 1.00 0.00 H new ATOM 0 HB3 ALA B 18 3.526 7.139 0.947 1.00 0.00 H new ATOM 791 N ALA B 19 4.791 4.672 -0.243 1.00 0.00 N ATOM 792 CA ALA B 19 5.565 3.501 0.142 1.00 0.00 C ATOM 793 C ALA B 19 6.296 2.914 -1.062 1.00 0.00 C ATOM 794 O ALA B 19 7.449 2.510 -0.950 1.00 0.00 O ATOM 795 CB ALA B 19 4.672 2.459 0.796 1.00 0.00 C ATOM 0 H ALA B 19 3.780 4.539 -0.220 1.00 0.00 H new ATOM 0 HA ALA B 19 6.314 3.812 0.871 1.00 0.00 H new ATOM 0 HB1 ALA B 19 5.270 1.592 1.076 1.00 0.00 H new ATOM 0 HB2 ALA B 19 4.209 2.884 1.687 1.00 0.00 H new ATOM 0 HB3 ALA B 19 3.896 2.153 0.095 1.00 0.00 H new ATOM 801 N LYS B 20 5.629 2.888 -2.212 1.00 0.00 N ATOM 802 CA LYS B 20 6.230 2.363 -3.437 1.00 0.00 C ATOM 803 C LYS B 20 7.455 3.175 -3.831 1.00 0.00 C ATOM 804 O LYS B 20 8.510 2.616 -4.138 1.00 0.00 O ATOM 805 CB LYS B 20 5.222 2.376 -4.582 1.00 0.00 C ATOM 806 CG LYS B 20 4.165 1.297 -4.474 1.00 0.00 C ATOM 807 CD LYS B 20 3.141 1.427 -5.581 1.00 0.00 C ATOM 808 CE LYS B 20 2.227 0.206 -5.643 1.00 0.00 C ATOM 809 NZ LYS B 20 2.975 -1.043 -5.969 1.00 0.00 N ATOM 0 H LYS B 20 4.672 3.224 -2.323 1.00 0.00 H new ATOM 0 HA LYS B 20 6.534 1.335 -3.241 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.733 3.350 -4.613 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.755 2.257 -5.525 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.636 0.315 -4.523 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.669 1.364 -3.506 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.542 2.323 -5.421 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.650 1.551 -6.537 1.00 0.00 H new ATOM 0 HE2 LYS B 20 1.721 0.085 -4.685 1.00 0.00 H new ATOM 0 HE3 LYS B 20 1.454 0.371 -6.394 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 2.445 -1.590 -6.677 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 3.911 -0.798 -6.351 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 3.092 -1.613 -5.107 1.00 0.00 H new ATOM 823 N GLN B 21 7.314 4.496 -3.812 1.00 0.00 N ATOM 824 CA GLN B 21 8.417 5.374 -4.159 1.00 0.00 C ATOM 825 C GLN B 21 9.495 5.281 -3.085 1.00 0.00 C ATOM 826 O GLN B 21 10.682 5.440 -3.366 1.00 0.00 O ATOM 827 CB GLN B 21 7.926 6.810 -4.358 1.00 0.00 C ATOM 828 CG GLN B 21 7.488 7.505 -3.081 1.00 0.00 C ATOM 829 CD GLN B 21 6.522 8.643 -3.340 1.00 0.00 C ATOM 830 OE1 GLN B 21 6.413 9.571 -2.538 1.00 0.00 O ATOM 831 NE2 GLN B 21 5.771 8.550 -4.428 1.00 0.00 N ATOM 0 H GLN B 21 6.450 4.977 -3.561 1.00 0.00 H new ATOM 0 HA GLN B 21 8.852 5.057 -5.107 1.00 0.00 H new ATOM 0 HB2 GLN B 21 8.723 7.393 -4.820 1.00 0.00 H new ATOM 0 HB3 GLN B 21 7.090 6.802 -5.058 1.00 0.00 H new ATOM 0 HG2 GLN B 21 7.018 6.778 -2.419 1.00 0.00 H new ATOM 0 HG3 GLN B 21 8.366 7.889 -2.561 1.00 0.00 H new ATOM 0 HE21 GLN B 21 5.894 7.764 -5.067 1.00 0.00 H new ATOM 0 HE22 GLN B 21 5.070 9.264 -4.627 1.00 0.00 H new ATOM 840 N LYS B 22 9.071 4.958 -1.863 1.00 0.00 N ATOM 841 CA LYS B 22 9.999 4.772 -0.759 1.00 0.00 C ATOM 842 C LYS B 22 10.863 3.560 -1.065 1.00 0.00 C ATOM 843 O LYS B 22 12.081 3.605 -0.949 1.00 0.00 O ATOM 844 CB LYS B 22 9.257 4.543 0.562 1.00 0.00 C ATOM 845 CG LYS B 22 9.251 5.738 1.501 1.00 0.00 C ATOM 846 CD LYS B 22 8.833 5.322 2.902 1.00 0.00 C ATOM 847 CE LYS B 22 9.401 6.254 3.964 1.00 0.00 C ATOM 848 NZ LYS B 22 8.839 7.627 3.880 1.00 0.00 N ATOM 0 H LYS B 22 8.090 4.821 -1.618 1.00 0.00 H new ATOM 0 HA LYS B 22 10.606 5.671 -0.651 1.00 0.00 H new ATOM 0 HB2 LYS B 22 8.226 4.266 0.341 1.00 0.00 H new ATOM 0 HB3 LYS B 22 9.711 3.696 1.076 1.00 0.00 H new ATOM 0 HG2 LYS B 22 10.244 6.187 1.531 1.00 0.00 H new ATOM 0 HG3 LYS B 22 8.568 6.499 1.124 1.00 0.00 H new ATOM 0 HD2 LYS B 22 7.745 5.315 2.969 1.00 0.00 H new ATOM 0 HD3 LYS B 22 9.171 4.304 3.094 1.00 0.00 H new ATOM 0 HE2 LYS B 22 9.195 5.841 4.952 1.00 0.00 H new ATOM 0 HE3 LYS B 22 10.485 6.302 3.858 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 9.259 8.220 4.624 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 9.057 8.035 2.948 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 7.808 7.588 4.008 1.00 0.00 H new ATOM 862 N VAL B 23 10.199 2.486 -1.490 1.00 0.00 N ATOM 863 CA VAL B 23 10.866 1.246 -1.858 1.00 0.00 C ATOM 864 C VAL B 23 11.936 1.517 -2.906 1.00 0.00 C ATOM 865 O VAL B 23 13.081 1.099 -2.761 1.00 0.00 O ATOM 866 CB VAL B 23 9.857 0.214 -2.426 1.00 0.00 C ATOM 867 CG1 VAL B 23 10.582 -1.013 -2.958 1.00 0.00 C ATOM 868 CG2 VAL B 23 8.826 -0.185 -1.375 1.00 0.00 C ATOM 0 H VAL B 23 9.184 2.455 -1.588 1.00 0.00 H new ATOM 0 HA VAL B 23 11.322 0.836 -0.957 1.00 0.00 H new ATOM 0 HB VAL B 23 9.328 0.686 -3.254 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.855 -1.723 -3.351 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.265 -0.715 -3.753 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.146 -1.481 -2.151 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.132 -0.909 -1.802 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.333 -0.630 -0.519 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.275 0.698 -1.052 1.00 0.00 H new ATOM 878 N GLN B 24 11.551 2.221 -3.957 1.00 0.00 N ATOM 879 CA GLN B 24 12.470 2.551 -5.035 1.00 0.00 C ATOM 880 C GLN B 24 13.623 3.413 -4.534 1.00 0.00 C ATOM 881 O GLN B 24 14.773 3.201 -4.912 1.00 0.00 O ATOM 882 CB GLN B 24 11.730 3.277 -6.156 1.00 0.00 C ATOM 883 CG GLN B 24 10.581 2.475 -6.744 1.00 0.00 C ATOM 884 CD GLN B 24 9.812 3.246 -7.799 1.00 0.00 C ATOM 885 OE1 GLN B 24 9.225 4.289 -7.520 1.00 0.00 O ATOM 886 NE2 GLN B 24 9.807 2.731 -9.017 1.00 0.00 N ATOM 0 H GLN B 24 10.604 2.577 -4.088 1.00 0.00 H new ATOM 0 HA GLN B 24 12.883 1.618 -5.420 1.00 0.00 H new ATOM 0 HB2 GLN B 24 11.344 4.222 -5.773 1.00 0.00 H new ATOM 0 HB3 GLN B 24 12.437 3.519 -6.950 1.00 0.00 H new ATOM 0 HG2 GLN B 24 10.971 1.556 -7.183 1.00 0.00 H new ATOM 0 HG3 GLN B 24 9.900 2.183 -5.945 1.00 0.00 H new ATOM 0 HE21 GLN B 24 10.308 1.863 -9.206 1.00 0.00 H new ATOM 0 HE22 GLN B 24 9.302 3.202 -9.768 1.00 0.00 H new ATOM 895 N ALA B 25 13.312 4.382 -3.683 1.00 0.00 N ATOM 896 CA ALA B 25 14.330 5.273 -3.136 1.00 0.00 C ATOM 897 C ALA B 25 15.300 4.508 -2.246 1.00 0.00 C ATOM 898 O ALA B 25 16.516 4.632 -2.390 1.00 0.00 O ATOM 899 CB ALA B 25 13.684 6.415 -2.363 1.00 0.00 C ATOM 0 H ALA B 25 12.365 4.572 -3.356 1.00 0.00 H new ATOM 0 HA ALA B 25 14.893 5.695 -3.969 1.00 0.00 H new ATOM 0 HB1 ALA B 25 14.460 7.068 -1.963 1.00 0.00 H new ATOM 0 HB2 ALA B 25 13.037 6.986 -3.030 1.00 0.00 H new ATOM 0 HB3 ALA B 25 13.092 6.010 -1.542 1.00 0.00 H new ATOM 905 N LEU B 26 14.753 3.709 -1.338 1.00 0.00 N ATOM 906 CA LEU B 26 15.556 2.908 -0.423 1.00 0.00 C ATOM 907 C LEU B 26 16.411 1.911 -1.192 1.00 0.00 C ATOM 908 O LEU B 26 17.575 1.686 -0.862 1.00 0.00 O ATOM 909 CB LEU B 26 14.653 2.148 0.550 1.00 0.00 C ATOM 910 CG LEU B 26 13.778 3.012 1.454 1.00 0.00 C ATOM 911 CD1 LEU B 26 12.818 2.147 2.245 1.00 0.00 C ATOM 912 CD2 LEU B 26 14.643 3.830 2.389 1.00 0.00 C ATOM 0 H LEU B 26 13.746 3.598 -1.216 1.00 0.00 H new ATOM 0 HA LEU B 26 16.206 3.583 0.134 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.006 1.486 -0.025 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.279 1.515 1.179 1.00 0.00 H new ATOM 0 HG LEU B 26 13.196 3.691 0.831 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.202 2.779 2.885 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.179 1.592 1.559 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.382 1.447 2.862 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.008 4.443 3.029 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.244 3.162 3.006 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.300 4.475 1.806 1.00 0.00 H new ATOM 924 N ARG B 27 15.816 1.316 -2.216 1.00 0.00 N ATOM 925 CA ARG B 27 16.487 0.334 -3.052 1.00 0.00 C ATOM 926 C ARG B 27 17.627 0.978 -3.832 1.00 0.00 C ATOM 927 O ARG B 27 18.687 0.385 -4.010 1.00 0.00 O ATOM 928 CB ARG B 27 15.465 -0.274 -4.012 1.00 0.00 C ATOM 929 CG ARG B 27 15.799 -1.675 -4.485 1.00 0.00 C ATOM 930 CD ARG B 27 14.528 -2.489 -4.660 1.00 0.00 C ATOM 931 NE ARG B 27 14.749 -3.737 -5.387 1.00 0.00 N ATOM 932 CZ ARG B 27 13.863 -4.729 -5.441 1.00 0.00 C ATOM 933 NH1 ARG B 27 12.750 -4.677 -4.716 1.00 0.00 N ATOM 934 NH2 ARG B 27 14.105 -5.790 -6.197 1.00 0.00 N ATOM 0 H ARG B 27 14.851 1.502 -2.490 1.00 0.00 H new ATOM 0 HA ARG B 27 16.913 -0.447 -2.422 1.00 0.00 H new ATOM 0 HB2 ARG B 27 14.492 -0.293 -3.522 1.00 0.00 H new ATOM 0 HB3 ARG B 27 15.371 0.376 -4.882 1.00 0.00 H new ATOM 0 HG2 ARG B 27 16.342 -1.628 -5.429 1.00 0.00 H new ATOM 0 HG3 ARG B 27 16.455 -2.163 -3.764 1.00 0.00 H new ATOM 0 HD2 ARG B 27 14.109 -2.715 -3.679 1.00 0.00 H new ATOM 0 HD3 ARG B 27 13.789 -1.890 -5.192 1.00 0.00 H new ATOM 0 HE ARG B 27 15.633 -3.855 -5.882 1.00 0.00 H new ATOM 0 HH11 ARG B 27 12.571 -3.874 -4.114 1.00 0.00 H new ATOM 0 HH12 ARG B 27 12.075 -5.441 -4.762 1.00 0.00 H new ATOM 0 HH21 ARG B 27 14.969 -5.846 -6.736 1.00 0.00 H new ATOM 0 HH22 ARG B 27 13.427 -6.551 -6.240 1.00 0.00 H new ATOM 948 N HIS B 28 17.391 2.198 -4.290 1.00 0.00 N ATOM 949 CA HIS B 28 18.379 2.943 -5.054 1.00 0.00 C ATOM 950 C HIS B 28 19.513 3.425 -4.156 1.00 0.00 C ATOM 951 O HIS B 28 20.689 3.334 -4.513 1.00 0.00 O ATOM 952 CB HIS B 28 17.712 4.148 -5.725 1.00 0.00 C ATOM 953 CG HIS B 28 18.589 4.864 -6.705 1.00 0.00 C ATOM 954 ND1 HIS B 28 19.071 4.299 -7.864 1.00 0.00 N ATOM 955 CD2 HIS B 28 19.069 6.133 -6.677 1.00 0.00 C ATOM 956 CE1 HIS B 28 19.815 5.219 -8.492 1.00 0.00 C ATOM 957 NE2 HIS B 28 19.845 6.351 -7.813 1.00 0.00 N ATOM 0 H HIS B 28 16.514 2.697 -4.143 1.00 0.00 H new ATOM 0 HA HIS B 28 18.795 2.281 -5.813 1.00 0.00 H new ATOM 0 HB2 HIS B 28 16.811 3.812 -6.238 1.00 0.00 H new ATOM 0 HB3 HIS B 28 17.397 4.851 -4.954 1.00 0.00 H new ATOM 0 HD2 HIS B 28 18.880 6.858 -5.899 1.00 0.00 H new ATOM 0 HE1 HIS B 28 20.324 5.056 -9.431 1.00 0.00 H new ATOM 0 HE2 HIS B 28 20.335 7.208 -8.068 1.00 0.00 H new ATOM 965 N LYS B 29 19.147 3.963 -2.998 1.00 0.00 N ATOM 966 CA LYS B 29 20.122 4.493 -2.054 1.00 0.00 C ATOM 967 C LYS B 29 20.945 3.383 -1.412 1.00 0.00 C ATOM 968 O LYS B 29 22.157 3.514 -1.243 1.00 0.00 O ATOM 969 CB LYS B 29 19.411 5.302 -0.969 1.00 0.00 C ATOM 970 CG LYS B 29 20.360 6.091 -0.078 1.00 0.00 C ATOM 971 CD LYS B 29 19.605 6.912 0.955 1.00 0.00 C ATOM 972 CE LYS B 29 18.662 7.908 0.301 1.00 0.00 C ATOM 973 NZ LYS B 29 18.049 8.825 1.296 1.00 0.00 N ATOM 0 H LYS B 29 18.178 4.043 -2.690 1.00 0.00 H new ATOM 0 HA LYS B 29 20.803 5.139 -2.608 1.00 0.00 H new ATOM 0 HB2 LYS B 29 18.711 5.992 -1.441 1.00 0.00 H new ATOM 0 HB3 LYS B 29 18.822 4.625 -0.350 1.00 0.00 H new ATOM 0 HG2 LYS B 29 21.040 5.405 0.428 1.00 0.00 H new ATOM 0 HG3 LYS B 29 20.972 6.752 -0.692 1.00 0.00 H new ATOM 0 HD2 LYS B 29 19.037 6.246 1.605 1.00 0.00 H new ATOM 0 HD3 LYS B 29 20.316 7.445 1.587 1.00 0.00 H new ATOM 0 HE2 LYS B 29 19.207 8.490 -0.442 1.00 0.00 H new ATOM 0 HE3 LYS B 29 17.876 7.370 -0.229 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 17.413 9.489 0.810 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 17.508 8.272 1.991 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 18.797 9.357 1.785 1.00 0.00 H new ATOM 987 N CYS B 30 20.286 2.297 -1.047 1.00 0.00 N ATOM 988 CA CYS B 30 20.970 1.180 -0.412 1.00 0.00 C ATOM 989 C CYS B 30 20.512 -0.161 -0.974 1.00 0.00 C ATOM 990 O CYS B 30 21.302 -0.900 -1.559 1.00 0.00 O ATOM 991 CB CYS B 30 20.742 1.207 1.100 1.00 0.00 C ATOM 992 SG CYS B 30 21.547 2.606 1.955 1.00 0.00 S ATOM 0 H CYS B 30 19.283 2.163 -1.178 1.00 0.00 H new ATOM 0 HA CYS B 30 22.033 1.289 -0.625 1.00 0.00 H new ATOM 0 HB2 CYS B 30 19.670 1.246 1.294 1.00 0.00 H new ATOM 0 HB3 CYS B 30 21.110 0.274 1.528 1.00 0.00 H new ATOM 997 N GLY B 31 19.241 -0.479 -0.789 1.00 0.00 N ATOM 998 CA GLY B 31 18.719 -1.737 -1.270 1.00 0.00 C ATOM 999 C GLY B 31 18.618 -2.753 -0.156 1.00 0.00 C ATOM 1000 O GLY B 31 18.362 -2.398 0.992 1.00 0.00 O ATOM 0 H GLY B 31 18.561 0.114 -0.313 1.00 0.00 H new ATOM 0 HA2 GLY B 31 17.735 -1.580 -1.711 1.00 0.00 H new ATOM 0 HA3 GLY B 31 19.364 -2.123 -2.059 1.00 0.00 H new HETATM 1004 N NH2 B 32 18.817 -4.018 -0.485 1.00 0.00 N TER 1007 NH2 B 32