USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=11 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= -1.08! X(o=-2.7!,f=-2.6) USER MOD Set 1.2: B 16 ASN : amide:sc= -1.58! C(o=-2.7!,f=-5.4!) USER MOD Set 2.1: A 4 GLN : amide:sc= 0.292 K(o=0.67,f=-2.3) USER MOD Set 2.2: A 7 LYS NZ :NH3+ 153:sc= 0.376 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -1.65! C(o=-1.6!,f=-4.7!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN :FLIP amide:sc= -0.576 F(o=-3.4!,f=-0.58) USER MOD Single : A 21 GLN : amide:sc= -0.0083 X(o=-0.0083,f=0.23) 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 :FLIP amide:sc= 0 F(o=-1.3!,f=0) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 GLN : amide:sc= -0.16 X(o=-0.16,f=-0.16) USER MOD Single : B 13 LYS NZ :NH3+ -176:sc= 0.0815 (180deg=0.0765) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ -164:sc= -0.0234 (180deg=-0.216) USER MOD Single : B 21 GLN :FLIP amide:sc= -1.16 F(o=-2.7!,f=-1.2) USER MOD Single : B 22 LYS NZ :NH3+ -171:sc= 1.29 (180deg=1.14) USER MOD Single : B 24 GLN :FLIP amide:sc= -1.45 F(o=-2.8!,f=-1.4) USER MOD Single : B 28 HIS : no HD1:sc= 0 X(o=0,f=-0.00045) USER MOD Single : B 29 LYS NZ :NH3+ 169:sc= -0.0111 (180deg=-0.201) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -18.986 0.363 -4.629 1.00 0.00 C HETATM 2 O ACE A 0 -19.249 0.961 -3.586 1.00 0.00 O HETATM 3 CH3 ACE A 0 -18.167 1.037 -5.724 1.00 0.00 C HETATM 0 H1 ACE A 0 -17.259 0.462 -5.906 1.00 0.00 H new HETATM 0 H2 ACE A 0 -18.755 1.086 -6.640 1.00 0.00 H new HETATM 0 H3 ACE A 0 -17.900 2.046 -5.410 1.00 0.00 H new ATOM 7 N GLU A 1 -19.392 -0.877 -4.874 1.00 0.00 N ATOM 8 CA GLU A 1 -20.184 -1.631 -3.909 1.00 0.00 C ATOM 9 C GLU A 1 -19.325 -2.028 -2.712 1.00 0.00 C ATOM 10 O GLU A 1 -18.105 -2.140 -2.832 1.00 0.00 O ATOM 11 CB GLU A 1 -20.779 -2.877 -4.579 1.00 0.00 C ATOM 12 CG GLU A 1 -21.679 -3.714 -3.679 1.00 0.00 C ATOM 13 CD GLU A 1 -22.938 -2.992 -3.235 1.00 0.00 C ATOM 14 OE1 GLU A 1 -23.074 -1.779 -3.500 1.00 0.00 O ATOM 15 OE2 GLU A 1 -23.797 -3.636 -2.607 1.00 0.00 O ATOM 0 H GLU A 1 -19.185 -1.383 -5.735 1.00 0.00 H new ATOM 0 HA GLU A 1 -20.999 -1.001 -3.553 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -21.351 -2.565 -5.453 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -19.963 -3.504 -4.939 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -21.960 -4.625 -4.207 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -21.115 -4.018 -2.797 1.00 0.00 H new ATOM 22 N VAL A 2 -19.966 -2.232 -1.562 1.00 0.00 N ATOM 23 CA VAL A 2 -19.268 -2.609 -0.334 1.00 0.00 C ATOM 24 C VAL A 2 -18.351 -3.813 -0.563 1.00 0.00 C ATOM 25 O VAL A 2 -17.170 -3.773 -0.226 1.00 0.00 O ATOM 26 CB VAL A 2 -20.259 -2.938 0.803 1.00 0.00 C ATOM 27 CG1 VAL A 2 -19.529 -3.123 2.122 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.322 -1.857 0.927 1.00 0.00 C ATOM 0 H VAL A 2 -20.976 -2.141 -1.455 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.665 -1.750 -0.041 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.755 -3.876 0.553 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -20.249 -3.354 2.907 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.816 -3.942 2.031 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -18.998 -2.206 2.375 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -22.008 -2.112 1.735 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.845 -0.901 1.144 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.876 -1.782 -0.009 1.00 0.00 H new ATOM 38 N ALA A 3 -18.905 -4.879 -1.137 1.00 0.00 N ATOM 39 CA ALA A 3 -18.142 -6.096 -1.412 1.00 0.00 C ATOM 40 C ALA A 3 -16.918 -5.805 -2.275 1.00 0.00 C ATOM 41 O ALA A 3 -15.825 -6.312 -2.017 1.00 0.00 O ATOM 42 CB ALA A 3 -19.025 -7.124 -2.095 1.00 0.00 C ATOM 0 H ALA A 3 -19.883 -4.925 -1.422 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.795 -6.494 -0.458 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -18.446 -8.026 -2.295 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.866 -7.369 -1.447 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -19.398 -6.717 -3.035 1.00 0.00 H new ATOM 48 N GLN A 4 -17.107 -4.979 -3.295 1.00 0.00 N ATOM 49 CA GLN A 4 -16.025 -4.604 -4.195 1.00 0.00 C ATOM 50 C GLN A 4 -14.950 -3.854 -3.428 1.00 0.00 C ATOM 51 O GLN A 4 -13.757 -4.148 -3.541 1.00 0.00 O ATOM 52 CB GLN A 4 -16.559 -3.710 -5.305 1.00 0.00 C ATOM 53 CG GLN A 4 -17.772 -4.275 -6.030 1.00 0.00 C ATOM 54 CD GLN A 4 -17.488 -5.594 -6.723 1.00 0.00 C ATOM 55 OE1 GLN A 4 -17.306 -6.628 -6.082 1.00 0.00 O ATOM 56 NE2 GLN A 4 -17.434 -5.560 -8.041 1.00 0.00 N ATOM 0 H GLN A 4 -18.006 -4.553 -3.521 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.601 -5.510 -4.628 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -16.822 -2.741 -4.881 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.764 -3.536 -6.030 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.583 -4.414 -5.315 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -18.117 -3.551 -6.768 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -17.591 -4.682 -8.535 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -17.235 -6.412 -8.565 1.00 0.00 H new ATOM 65 N LEU A 5 -15.396 -2.884 -2.645 1.00 0.00 N ATOM 66 CA LEU A 5 -14.512 -2.067 -1.838 1.00 0.00 C ATOM 67 C LEU A 5 -13.751 -2.916 -0.834 1.00 0.00 C ATOM 68 O LEU A 5 -12.566 -2.701 -0.617 1.00 0.00 O ATOM 69 CB LEU A 5 -15.319 -0.990 -1.126 1.00 0.00 C ATOM 70 CG LEU A 5 -15.871 0.109 -2.030 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.833 0.989 -1.257 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.737 0.936 -2.614 1.00 0.00 C ATOM 0 H LEU A 5 -16.383 -2.643 -2.553 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.781 -1.592 -2.492 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -16.152 -1.465 -0.608 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.690 -0.530 -0.364 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.413 -0.355 -2.854 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.220 1.769 -1.913 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.660 0.385 -0.885 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.312 1.447 -0.417 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.148 1.715 -3.256 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.168 1.395 -1.806 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.081 0.292 -3.200 1.00 0.00 H new ATOM 84 N GLU A 6 -14.428 -3.893 -0.238 1.00 0.00 N ATOM 85 CA GLU A 6 -13.791 -4.785 0.727 1.00 0.00 C ATOM 86 C GLU A 6 -12.635 -5.526 0.070 1.00 0.00 C ATOM 87 O GLU A 6 -11.549 -5.640 0.642 1.00 0.00 O ATOM 88 CB GLU A 6 -14.793 -5.795 1.288 1.00 0.00 C ATOM 89 CG GLU A 6 -15.754 -5.219 2.312 1.00 0.00 C ATOM 90 CD GLU A 6 -15.084 -4.889 3.634 1.00 0.00 C ATOM 91 OE1 GLU A 6 -13.858 -5.091 3.763 1.00 0.00 O ATOM 92 OE2 GLU A 6 -15.789 -4.444 4.564 1.00 0.00 O ATOM 0 H GLU A 6 -15.415 -4.087 -0.405 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.415 -4.177 1.550 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.368 -6.215 0.463 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.244 -6.618 1.745 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -16.210 -4.316 1.907 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.560 -5.932 2.487 1.00 0.00 H new ATOM 99 N LYS A 7 -12.867 -6.010 -1.147 1.00 0.00 N ATOM 100 CA LYS A 7 -11.834 -6.725 -1.889 1.00 0.00 C ATOM 101 C LYS A 7 -10.710 -5.775 -2.285 1.00 0.00 C ATOM 102 O LYS A 7 -9.554 -6.175 -2.416 1.00 0.00 O ATOM 103 CB LYS A 7 -12.422 -7.390 -3.132 1.00 0.00 C ATOM 104 CG LYS A 7 -13.422 -8.491 -2.817 1.00 0.00 C ATOM 105 CD LYS A 7 -13.973 -9.120 -4.086 1.00 0.00 C ATOM 106 CE LYS A 7 -14.731 -8.108 -4.929 1.00 0.00 C ATOM 107 NZ LYS A 7 -15.183 -8.690 -6.219 1.00 0.00 N ATOM 0 H LYS A 7 -13.757 -5.921 -1.638 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.427 -7.502 -1.242 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.910 -6.631 -3.743 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.611 -7.807 -3.729 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -12.942 -9.257 -2.208 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -14.242 -8.082 -2.226 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.154 -9.540 -4.670 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -14.635 -9.946 -3.826 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -15.595 -7.745 -4.372 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -14.092 -7.246 -5.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -16.033 -8.189 -6.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.428 -8.592 -6.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -15.405 -9.697 -6.087 1.00 0.00 H new ATOM 121 N GLU A 8 -11.055 -4.511 -2.464 1.00 0.00 N ATOM 122 CA GLU A 8 -10.087 -3.498 -2.830 1.00 0.00 C ATOM 123 C GLU A 8 -9.266 -3.105 -1.604 1.00 0.00 C ATOM 124 O GLU A 8 -8.042 -2.980 -1.669 1.00 0.00 O ATOM 125 CB GLU A 8 -10.812 -2.286 -3.407 1.00 0.00 C ATOM 126 CG GLU A 8 -9.895 -1.238 -3.999 1.00 0.00 C ATOM 127 CD GLU A 8 -9.215 -1.701 -5.273 1.00 0.00 C ATOM 128 OE1 GLU A 8 -8.426 -2.669 -5.219 1.00 0.00 O ATOM 129 OE2 GLU A 8 -9.473 -1.106 -6.340 1.00 0.00 O ATOM 0 H GLU A 8 -12.008 -4.163 -2.360 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.409 -3.892 -3.587 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.504 -2.624 -4.178 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.410 -1.826 -2.620 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.470 -0.335 -4.207 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.136 -0.970 -3.264 1.00 0.00 H new ATOM 136 N VAL A 9 -9.950 -2.942 -0.478 1.00 0.00 N ATOM 137 CA VAL A 9 -9.297 -2.600 0.774 1.00 0.00 C ATOM 138 C VAL A 9 -8.342 -3.718 1.157 1.00 0.00 C ATOM 139 O VAL A 9 -7.184 -3.474 1.479 1.00 0.00 O ATOM 140 CB VAL A 9 -10.313 -2.359 1.921 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.603 -2.277 3.265 1.00 0.00 C ATOM 142 CG2 VAL A 9 -11.108 -1.084 1.678 1.00 0.00 C ATOM 0 H VAL A 9 -10.963 -3.042 -0.409 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.753 -1.667 0.626 1.00 0.00 H new ATOM 0 HB VAL A 9 -11.001 -3.204 1.940 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.336 -2.108 4.054 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.075 -3.211 3.455 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.889 -1.453 3.250 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.814 -0.935 2.495 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.427 -0.235 1.627 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.653 -1.169 0.738 1.00 0.00 H new ATOM 152 N ALA A 10 -8.834 -4.950 1.086 1.00 0.00 N ATOM 153 CA ALA A 10 -8.028 -6.121 1.400 1.00 0.00 C ATOM 154 C ALA A 10 -6.858 -6.244 0.429 1.00 0.00 C ATOM 155 O ALA A 10 -5.813 -6.803 0.763 1.00 0.00 O ATOM 156 CB ALA A 10 -8.883 -7.381 1.369 1.00 0.00 C ATOM 0 H ALA A 10 -9.793 -5.163 0.812 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.627 -6.002 2.406 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.264 -8.246 1.606 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.684 -7.295 2.103 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.314 -7.504 0.375 1.00 0.00 H new ATOM 162 N GLN A 11 -7.036 -5.702 -0.768 1.00 0.00 N ATOM 163 CA GLN A 11 -5.996 -5.731 -1.781 1.00 0.00 C ATOM 164 C GLN A 11 -4.887 -4.768 -1.387 1.00 0.00 C ATOM 165 O GLN A 11 -3.707 -5.124 -1.376 1.00 0.00 O ATOM 166 CB GLN A 11 -6.567 -5.331 -3.143 1.00 0.00 C ATOM 167 CG GLN A 11 -5.683 -5.727 -4.317 1.00 0.00 C ATOM 168 CD GLN A 11 -5.502 -7.228 -4.437 1.00 0.00 C ATOM 169 OE1 GLN A 11 -4.996 -7.884 -3.524 1.00 0.00 O ATOM 170 NE2 GLN A 11 -5.913 -7.780 -5.565 1.00 0.00 N ATOM 0 H GLN A 11 -7.895 -5.236 -1.060 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.598 -6.743 -1.855 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.547 -5.792 -3.266 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.718 -4.252 -3.161 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.119 -5.343 -5.240 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.706 -5.256 -4.206 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.326 -7.200 -6.295 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.817 -8.786 -5.705 1.00 0.00 H new ATOM 179 N ALA A 12 -5.292 -3.549 -1.051 1.00 0.00 N ATOM 180 CA ALA A 12 -4.360 -2.510 -0.639 1.00 0.00 C ATOM 181 C ALA A 12 -3.686 -2.880 0.671 1.00 0.00 C ATOM 182 O ALA A 12 -2.491 -2.659 0.841 1.00 0.00 O ATOM 183 CB ALA A 12 -5.074 -1.181 -0.505 1.00 0.00 C ATOM 0 H ALA A 12 -6.269 -3.256 -1.057 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.592 -2.418 -1.407 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.362 -0.415 -0.196 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.511 -0.904 -1.464 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.863 -1.266 0.242 1.00 0.00 H new ATOM 189 N GLU A 13 -4.464 -3.455 1.581 1.00 0.00 N ATOM 190 CA GLU A 13 -3.962 -3.884 2.881 1.00 0.00 C ATOM 191 C GLU A 13 -2.844 -4.907 2.703 1.00 0.00 C ATOM 192 O GLU A 13 -1.823 -4.845 3.382 1.00 0.00 O ATOM 193 CB GLU A 13 -5.103 -4.487 3.703 1.00 0.00 C ATOM 194 CG GLU A 13 -6.017 -3.464 4.362 1.00 0.00 C ATOM 195 CD GLU A 13 -5.501 -2.979 5.697 1.00 0.00 C ATOM 196 OE1 GLU A 13 -5.260 -3.817 6.585 1.00 0.00 O ATOM 197 OE2 GLU A 13 -5.368 -1.754 5.880 1.00 0.00 O ATOM 0 H GLU A 13 -5.458 -3.637 1.439 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.561 -3.019 3.410 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.702 -5.126 3.055 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.678 -5.127 4.476 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -6.138 -2.611 3.695 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.005 -3.904 4.499 1.00 0.00 H new ATOM 204 N ALA A 14 -3.038 -5.837 1.767 1.00 0.00 N ATOM 205 CA ALA A 14 -2.041 -6.864 1.482 1.00 0.00 C ATOM 206 C ALA A 14 -0.767 -6.226 0.938 1.00 0.00 C ATOM 207 O ALA A 14 0.341 -6.583 1.341 1.00 0.00 O ATOM 208 CB ALA A 14 -2.594 -7.885 0.497 1.00 0.00 C ATOM 0 H ALA A 14 -3.879 -5.898 1.193 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.799 -7.382 2.410 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.837 -8.643 0.296 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.479 -8.359 0.922 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.862 -7.385 -0.433 1.00 0.00 H new ATOM 214 N GLU A 15 -0.938 -5.258 0.044 1.00 0.00 N ATOM 215 CA GLU A 15 0.191 -4.543 -0.536 1.00 0.00 C ATOM 216 C GLU A 15 0.906 -3.763 0.550 1.00 0.00 C ATOM 217 O GLU A 15 2.114 -3.869 0.711 1.00 0.00 O ATOM 218 CB GLU A 15 -0.283 -3.569 -1.614 1.00 0.00 C ATOM 219 CG GLU A 15 -0.910 -4.232 -2.821 1.00 0.00 C ATOM 220 CD GLU A 15 -1.789 -3.283 -3.617 1.00 0.00 C ATOM 221 OE1 GLU A 15 -1.993 -2.128 -3.173 1.00 0.00 O ATOM 222 OE2 GLU A 15 -2.277 -3.688 -4.690 1.00 0.00 O ATOM 0 H GLU A 15 -1.850 -4.951 -0.295 1.00 0.00 H new ATOM 0 HA GLU A 15 0.866 -5.271 -0.986 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.007 -2.883 -1.174 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.565 -2.969 -1.943 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.123 -4.621 -3.467 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.505 -5.085 -2.494 1.00 0.00 H new ATOM 229 N ASN A 16 0.131 -2.988 1.293 1.00 0.00 N ATOM 230 CA ASN A 16 0.648 -2.173 2.383 1.00 0.00 C ATOM 231 C ASN A 16 1.460 -3.026 3.343 1.00 0.00 C ATOM 232 O ASN A 16 2.560 -2.655 3.748 1.00 0.00 O ATOM 233 CB ASN A 16 -0.524 -1.513 3.116 1.00 0.00 C ATOM 234 CG ASN A 16 -0.111 -0.361 4.010 1.00 0.00 C ATOM 235 OD1 ASN A 16 0.614 -0.535 4.987 1.00 0.00 O ATOM 236 ND2 ASN A 16 -0.591 0.829 3.683 1.00 0.00 N ATOM 0 H ASN A 16 -0.877 -2.906 1.157 1.00 0.00 H new ATOM 0 HA ASN A 16 1.303 -1.401 1.979 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.244 -1.152 2.381 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.034 -2.265 3.719 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.362 1.645 4.251 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.190 0.930 2.863 1.00 0.00 H new ATOM 243 N TYR A 17 0.906 -4.179 3.676 1.00 0.00 N ATOM 244 CA TYR A 17 1.549 -5.126 4.570 1.00 0.00 C ATOM 245 C TYR A 17 2.936 -5.526 4.070 1.00 0.00 C ATOM 246 O TYR A 17 3.884 -5.576 4.848 1.00 0.00 O ATOM 247 CB TYR A 17 0.650 -6.362 4.722 1.00 0.00 C ATOM 248 CG TYR A 17 1.279 -7.529 5.457 1.00 0.00 C ATOM 249 CD1 TYR A 17 2.023 -8.490 4.780 1.00 0.00 C ATOM 250 CD2 TYR A 17 1.128 -7.668 6.828 1.00 0.00 C ATOM 251 CE1 TYR A 17 2.591 -9.557 5.450 1.00 0.00 C ATOM 252 CE2 TYR A 17 1.695 -8.728 7.505 1.00 0.00 C ATOM 253 CZ TYR A 17 2.425 -9.669 6.814 1.00 0.00 C ATOM 254 OH TYR A 17 2.979 -10.732 7.489 1.00 0.00 O ATOM 0 H TYR A 17 -0.004 -4.485 3.333 1.00 0.00 H new ATOM 0 HA TYR A 17 1.687 -4.649 5.540 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.258 -6.069 5.248 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.349 -6.697 3.729 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.159 -8.401 3.712 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.556 -6.933 7.376 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.161 -10.298 4.909 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.567 -8.819 8.573 1.00 0.00 H new ATOM 0 HH TYR A 17 2.769 -10.659 8.443 1.00 0.00 H new ATOM 264 N GLN A 18 3.055 -5.815 2.777 1.00 0.00 N ATOM 265 CA GLN A 18 4.341 -6.232 2.219 1.00 0.00 C ATOM 266 C GLN A 18 5.267 -5.048 1.952 1.00 0.00 C ATOM 267 O GLN A 18 6.489 -5.203 1.984 1.00 0.00 O ATOM 268 CB GLN A 18 4.150 -7.086 0.957 1.00 0.00 C ATOM 269 CG GLN A 18 3.351 -6.420 -0.149 1.00 0.00 C ATOM 270 CD GLN A 18 4.191 -6.048 -1.362 1.00 0.00 C ATOM 271 OE1 GLN A 18 5.496 -6.277 -1.294 1.00 0.00 O flip ATOM 272 NE2 GLN A 18 3.667 -5.558 -2.362 1.00 0.00 N flip ATOM 0 H GLN A 18 2.290 -5.770 2.104 1.00 0.00 H new ATOM 0 HA GLN A 18 4.828 -6.851 2.973 1.00 0.00 H new ATOM 0 HB2 GLN A 18 5.131 -7.355 0.566 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.653 -8.015 1.236 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.550 -7.090 -0.463 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.878 -5.521 0.246 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.660 -5.395 -2.382 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.239 -5.315 -3.171 1.00 0.00 H new ATOM 281 N LEU A 19 4.701 -3.869 1.716 1.00 0.00 N ATOM 282 CA LEU A 19 5.516 -2.680 1.477 1.00 0.00 C ATOM 283 C LEU A 19 6.315 -2.360 2.730 1.00 0.00 C ATOM 284 O LEU A 19 7.467 -1.940 2.655 1.00 0.00 O ATOM 285 CB LEU A 19 4.662 -1.462 1.096 1.00 0.00 C ATOM 286 CG LEU A 19 3.687 -1.635 -0.077 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.211 -0.283 -0.561 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.308 -2.411 -1.225 1.00 0.00 C ATOM 0 H LEU A 19 3.694 -3.710 1.685 1.00 0.00 H new ATOM 0 HA LEU A 19 6.181 -2.895 0.641 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.088 -1.163 1.973 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.334 -0.637 0.859 1.00 0.00 H new ATOM 0 HG LEU A 19 2.837 -2.212 0.286 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.520 -0.417 -1.393 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.704 0.237 0.252 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.066 0.307 -0.891 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.582 -2.509 -2.032 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.187 -1.880 -1.590 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.601 -3.402 -0.878 1.00 0.00 H new ATOM 300 N GLU A 20 5.695 -2.579 3.885 1.00 0.00 N ATOM 301 CA GLU A 20 6.343 -2.324 5.161 1.00 0.00 C ATOM 302 C GLU A 20 7.565 -3.216 5.336 1.00 0.00 C ATOM 303 O GLU A 20 8.639 -2.732 5.695 1.00 0.00 O ATOM 304 CB GLU A 20 5.354 -2.534 6.310 1.00 0.00 C ATOM 305 CG GLU A 20 4.127 -1.639 6.225 1.00 0.00 C ATOM 306 CD GLU A 20 4.444 -0.174 6.452 1.00 0.00 C ATOM 307 OE1 GLU A 20 5.326 0.375 5.764 1.00 0.00 O ATOM 308 OE2 GLU A 20 3.794 0.446 7.317 1.00 0.00 O ATOM 0 H GLU A 20 4.742 -2.934 3.961 1.00 0.00 H new ATOM 0 HA GLU A 20 6.677 -1.287 5.175 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.034 -3.576 6.318 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.864 -2.350 7.256 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.665 -1.757 5.245 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.395 -1.965 6.964 1.00 0.00 H new ATOM 315 N GLN A 21 7.411 -4.510 5.061 1.00 0.00 N ATOM 316 CA GLN A 21 8.528 -5.444 5.176 1.00 0.00 C ATOM 317 C GLN A 21 9.608 -5.101 4.165 1.00 0.00 C ATOM 318 O GLN A 21 10.799 -5.143 4.470 1.00 0.00 O ATOM 319 CB GLN A 21 8.079 -6.892 4.958 1.00 0.00 C ATOM 320 CG GLN A 21 7.476 -7.542 6.189 1.00 0.00 C ATOM 321 CD GLN A 21 5.973 -7.408 6.241 1.00 0.00 C ATOM 322 OE1 GLN A 21 5.266 -7.939 5.389 1.00 0.00 O ATOM 323 NE2 GLN A 21 5.476 -6.690 7.234 1.00 0.00 N ATOM 0 H GLN A 21 6.533 -4.932 4.760 1.00 0.00 H new ATOM 0 HA GLN A 21 8.924 -5.353 6.188 1.00 0.00 H new ATOM 0 HB2 GLN A 21 7.347 -6.917 4.151 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.935 -7.482 4.630 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.743 -8.599 6.205 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.908 -7.090 7.082 1.00 0.00 H new ATOM 0 HE21 GLN A 21 6.101 -6.267 7.920 1.00 0.00 H new ATOM 0 HE22 GLN A 21 4.468 -6.559 7.314 1.00 0.00 H new ATOM 332 N GLU A 22 9.178 -4.759 2.961 1.00 0.00 N ATOM 333 CA GLU A 22 10.092 -4.406 1.891 1.00 0.00 C ATOM 334 C GLU A 22 10.879 -3.149 2.260 1.00 0.00 C ATOM 335 O GLU A 22 12.096 -3.092 2.065 1.00 0.00 O ATOM 336 CB GLU A 22 9.306 -4.219 0.592 1.00 0.00 C ATOM 337 CG GLU A 22 10.164 -4.216 -0.658 1.00 0.00 C ATOM 338 CD GLU A 22 9.411 -4.731 -1.872 1.00 0.00 C ATOM 339 OE1 GLU A 22 9.013 -5.917 -1.866 1.00 0.00 O ATOM 340 OE2 GLU A 22 9.208 -3.962 -2.830 1.00 0.00 O ATOM 0 H GLU A 22 8.193 -4.719 2.701 1.00 0.00 H new ATOM 0 HA GLU A 22 10.813 -5.210 1.742 1.00 0.00 H new ATOM 0 HB2 GLU A 22 8.567 -5.016 0.510 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.757 -3.279 0.645 1.00 0.00 H new ATOM 0 HG2 GLU A 22 10.515 -3.203 -0.853 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.047 -4.833 -0.492 1.00 0.00 H new ATOM 347 N VAL A 23 10.190 -2.161 2.830 1.00 0.00 N ATOM 348 CA VAL A 23 10.842 -0.931 3.259 1.00 0.00 C ATOM 349 C VAL A 23 11.781 -1.225 4.424 1.00 0.00 C ATOM 350 O VAL A 23 12.923 -0.769 4.435 1.00 0.00 O ATOM 351 CB VAL A 23 9.811 0.160 3.661 1.00 0.00 C ATOM 352 CG1 VAL A 23 10.466 1.270 4.474 1.00 0.00 C ATOM 353 CG2 VAL A 23 9.152 0.749 2.421 1.00 0.00 C ATOM 0 H VAL A 23 9.185 -2.191 3.003 1.00 0.00 H new ATOM 0 HA VAL A 23 11.415 -0.543 2.417 1.00 0.00 H new ATOM 0 HB VAL A 23 9.051 -0.315 4.282 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.718 2.017 4.739 1.00 0.00 H new ATOM 0 HG12 VAL A 23 10.897 0.850 5.383 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.253 1.739 3.883 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.432 1.512 2.719 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.913 1.198 1.783 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.638 -0.040 1.872 1.00 0.00 H new ATOM 363 N ALA A 24 11.300 -2.003 5.392 1.00 0.00 N ATOM 364 CA ALA A 24 12.099 -2.368 6.558 1.00 0.00 C ATOM 365 C ALA A 24 13.389 -3.055 6.140 1.00 0.00 C ATOM 366 O ALA A 24 14.461 -2.728 6.638 1.00 0.00 O ATOM 367 CB ALA A 24 11.312 -3.276 7.491 1.00 0.00 C ATOM 0 H ALA A 24 10.358 -2.393 5.391 1.00 0.00 H new ATOM 0 HA ALA A 24 12.348 -1.449 7.088 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.928 -3.535 8.352 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.414 -2.759 7.829 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.030 -4.186 6.961 1.00 0.00 H new ATOM 373 N GLN A 25 13.269 -4.007 5.222 1.00 0.00 N ATOM 374 CA GLN A 25 14.416 -4.752 4.723 1.00 0.00 C ATOM 375 C GLN A 25 15.463 -3.806 4.140 1.00 0.00 C ATOM 376 O GLN A 25 16.637 -3.867 4.500 1.00 0.00 O ATOM 377 CB GLN A 25 13.968 -5.755 3.655 1.00 0.00 C ATOM 378 CG GLN A 25 15.098 -6.598 3.088 1.00 0.00 C ATOM 379 CD GLN A 25 14.640 -7.494 1.956 1.00 0.00 C ATOM 380 OE1 GLN A 25 13.753 -8.327 2.126 1.00 0.00 O ATOM 381 NE2 GLN A 25 15.244 -7.330 0.791 1.00 0.00 N ATOM 0 H GLN A 25 12.379 -4.282 4.806 1.00 0.00 H new ATOM 0 HA GLN A 25 14.863 -5.292 5.557 1.00 0.00 H new ATOM 0 HB2 GLN A 25 13.215 -6.416 4.085 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.488 -5.213 2.840 1.00 0.00 H new ATOM 0 HG2 GLN A 25 15.892 -5.943 2.730 1.00 0.00 H new ATOM 0 HG3 GLN A 25 15.524 -7.211 3.882 1.00 0.00 H new ATOM 0 HE21 GLN A 25 15.976 -6.627 0.691 1.00 0.00 H new ATOM 0 HE22 GLN A 25 14.978 -7.906 -0.007 1.00 0.00 H new ATOM 390 N LEU A 26 15.033 -2.933 3.239 1.00 0.00 N ATOM 391 CA LEU A 26 15.938 -1.985 2.603 1.00 0.00 C ATOM 392 C LEU A 26 16.524 -1.000 3.616 1.00 0.00 C ATOM 393 O LEU A 26 17.716 -0.711 3.574 1.00 0.00 O ATOM 394 CB LEU A 26 15.226 -1.244 1.471 1.00 0.00 C ATOM 395 CG LEU A 26 14.646 -2.147 0.377 1.00 0.00 C ATOM 396 CD1 LEU A 26 13.941 -1.322 -0.686 1.00 0.00 C ATOM 397 CD2 LEU A 26 15.737 -2.999 -0.251 1.00 0.00 C ATOM 0 H LEU A 26 14.063 -2.862 2.932 1.00 0.00 H new ATOM 0 HA LEU A 26 16.769 -2.549 2.180 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.419 -0.648 1.897 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.928 -0.548 1.013 1.00 0.00 H new ATOM 0 HG LEU A 26 13.914 -2.809 0.839 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.537 -1.984 -1.452 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.128 -0.758 -0.229 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.651 -0.631 -1.141 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.304 -3.632 -1.025 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.494 -2.352 -0.694 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.196 -3.624 0.515 1.00 0.00 H new ATOM 409 N GLU A 27 15.695 -0.505 4.531 1.00 0.00 N ATOM 410 CA GLU A 27 16.156 0.428 5.555 1.00 0.00 C ATOM 411 C GLU A 27 17.170 -0.244 6.470 1.00 0.00 C ATOM 412 O GLU A 27 18.198 0.338 6.816 1.00 0.00 O ATOM 413 CB GLU A 27 14.977 0.948 6.382 1.00 0.00 C ATOM 414 CG GLU A 27 14.059 1.880 5.608 1.00 0.00 C ATOM 415 CD GLU A 27 14.581 3.302 5.531 1.00 0.00 C ATOM 416 OE1 GLU A 27 15.790 3.496 5.294 1.00 0.00 O ATOM 417 OE2 GLU A 27 13.770 4.239 5.684 1.00 0.00 O ATOM 0 H GLU A 27 14.702 -0.734 4.584 1.00 0.00 H new ATOM 0 HA GLU A 27 16.633 1.271 5.055 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.397 0.100 6.747 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.360 1.472 7.257 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.926 1.493 4.598 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.076 1.885 6.079 1.00 0.00 H new ATOM 424 N HIS A 28 16.875 -1.476 6.855 1.00 0.00 N ATOM 425 CA HIS A 28 17.749 -2.245 7.726 1.00 0.00 C ATOM 426 C HIS A 28 19.087 -2.523 7.031 1.00 0.00 C ATOM 427 O HIS A 28 20.150 -2.403 7.644 1.00 0.00 O ATOM 428 CB HIS A 28 17.048 -3.545 8.129 1.00 0.00 C ATOM 429 CG HIS A 28 17.841 -4.437 9.037 1.00 0.00 C ATOM 430 ND1 HIS A 28 18.465 -4.017 10.193 1.00 0.00 N ATOM 431 CD2 HIS A 28 18.083 -5.766 8.944 1.00 0.00 C ATOM 432 CE1 HIS A 28 19.053 -5.081 10.753 1.00 0.00 C ATOM 433 NE2 HIS A 28 18.848 -6.170 10.034 1.00 0.00 N ATOM 0 H HIS A 28 16.027 -1.969 6.574 1.00 0.00 H new ATOM 0 HA HIS A 28 17.962 -1.672 8.628 1.00 0.00 H new ATOM 0 HB2 HIS A 28 16.107 -3.296 8.620 1.00 0.00 H new ATOM 0 HB3 HIS A 28 16.798 -4.101 7.225 1.00 0.00 H new ATOM 0 HD2 HIS A 28 17.737 -6.411 8.150 1.00 0.00 H new ATOM 0 HE1 HIS A 28 19.620 -5.053 11.672 1.00 0.00 H new ATOM 0 HE2 HIS A 28 19.182 -7.112 10.236 1.00 0.00 H new ATOM 441 N GLU A 29 19.025 -2.881 5.751 1.00 0.00 N ATOM 442 CA GLU A 29 20.229 -3.165 4.971 1.00 0.00 C ATOM 443 C GLU A 29 20.992 -1.881 4.646 1.00 0.00 C ATOM 444 O GLU A 29 22.202 -1.900 4.442 1.00 0.00 O ATOM 445 CB GLU A 29 19.865 -3.905 3.681 1.00 0.00 C ATOM 446 CG GLU A 29 19.337 -5.316 3.913 1.00 0.00 C ATOM 447 CD GLU A 29 20.381 -6.255 4.486 1.00 0.00 C ATOM 448 OE1 GLU A 29 20.896 -5.995 5.595 1.00 0.00 O ATOM 449 OE2 GLU A 29 20.685 -7.274 3.833 1.00 0.00 O ATOM 0 H GLU A 29 18.154 -2.982 5.231 1.00 0.00 H new ATOM 0 HA GLU A 29 20.878 -3.801 5.573 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.113 -3.329 3.142 1.00 0.00 H new ATOM 0 HB3 GLU A 29 20.746 -3.957 3.041 1.00 0.00 H new ATOM 0 HG2 GLU A 29 18.485 -5.272 4.592 1.00 0.00 H new ATOM 0 HG3 GLU A 29 18.972 -5.721 2.969 1.00 0.00 H new ATOM 456 N CYS A 30 20.281 -0.767 4.609 1.00 0.00 N ATOM 457 CA CYS A 30 20.897 0.528 4.317 1.00 0.00 C ATOM 458 C CYS A 30 21.368 1.194 5.611 1.00 0.00 C ATOM 459 O CYS A 30 21.856 2.325 5.604 1.00 0.00 O ATOM 460 CB CYS A 30 19.901 1.435 3.587 1.00 0.00 C ATOM 461 SG CYS A 30 20.633 2.949 2.878 1.00 0.00 S ATOM 0 H CYS A 30 19.276 -0.727 4.777 1.00 0.00 H new ATOM 0 HA CYS A 30 21.761 0.367 3.673 1.00 0.00 H new ATOM 0 HB2 CYS A 30 19.430 0.865 2.786 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.111 1.720 4.282 1.00 0.00 H new ATOM 466 N GLY A 31 21.234 0.477 6.726 1.00 0.00 N ATOM 467 CA GLY A 31 21.661 1.013 8.006 1.00 0.00 C ATOM 468 C GLY A 31 22.819 0.230 8.585 1.00 0.00 C ATOM 469 O GLY A 31 22.950 0.104 9.804 1.00 0.00 O ATOM 0 H GLY A 31 20.838 -0.462 6.764 1.00 0.00 H new ATOM 0 HA2 GLY A 31 21.952 2.056 7.884 1.00 0.00 H new ATOM 0 HA3 GLY A 31 20.825 0.995 8.705 1.00 0.00 H new HETATM 473 N NH2 A 32 23.673 -0.286 7.714 1.00 0.00 N TER 476 NH2 A 32 HETATM 477 C ACE B 0 -19.040 -0.277 6.035 1.00 0.00 C HETATM 478 O ACE B 0 -19.583 -1.132 5.332 1.00 0.00 O HETATM 479 CH3 ACE B 0 -18.117 -0.676 7.179 1.00 0.00 C HETATM 0 H1 ACE B 0 -17.124 -0.260 7.007 1.00 0.00 H new HETATM 0 H2 ACE B 0 -18.514 -0.291 8.118 1.00 0.00 H new HETATM 0 H3 ACE B 0 -18.051 -1.763 7.231 1.00 0.00 H new ATOM 483 N GLU B 1 -19.221 1.025 5.853 1.00 0.00 N ATOM 484 CA GLU B 1 -20.079 1.535 4.792 1.00 0.00 C ATOM 485 C GLU B 1 -19.296 1.764 3.510 1.00 0.00 C ATOM 486 O GLU B 1 -18.066 1.689 3.500 1.00 0.00 O ATOM 487 CB GLU B 1 -20.756 2.840 5.211 1.00 0.00 C ATOM 488 CG GLU B 1 -19.807 3.883 5.770 1.00 0.00 C ATOM 489 CD GLU B 1 -20.420 5.266 5.818 1.00 0.00 C ATOM 490 OE1 GLU B 1 -21.596 5.415 5.436 1.00 0.00 O ATOM 491 OE2 GLU B 1 -19.720 6.213 6.227 1.00 0.00 O ATOM 0 H GLU B 1 -18.785 1.747 6.427 1.00 0.00 H new ATOM 0 HA GLU B 1 -20.843 0.779 4.609 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -21.273 3.261 4.349 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -21.515 2.618 5.961 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -19.503 3.590 6.775 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -18.904 3.911 5.159 1.00 0.00 H new ATOM 498 N VAL B 2 -20.018 2.067 2.437 1.00 0.00 N ATOM 499 CA VAL B 2 -19.408 2.338 1.144 1.00 0.00 C ATOM 500 C VAL B 2 -18.434 3.505 1.262 1.00 0.00 C ATOM 501 O VAL B 2 -17.265 3.390 0.896 1.00 0.00 O ATOM 502 CB VAL B 2 -20.476 2.654 0.068 1.00 0.00 C ATOM 503 CG1 VAL B 2 -19.829 3.140 -1.220 1.00 0.00 C ATOM 504 CG2 VAL B 2 -21.333 1.428 -0.204 1.00 0.00 C ATOM 0 H VAL B 2 -21.036 2.131 2.440 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.870 1.442 0.834 1.00 0.00 H new ATOM 0 HB VAL B 2 -21.113 3.452 0.450 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.603 3.354 -1.957 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.257 4.046 -1.020 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -19.163 2.368 -1.606 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -22.079 1.666 -0.962 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.701 0.614 -0.560 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.834 1.123 0.715 1.00 0.00 H new ATOM 514 N GLN B 3 -18.919 4.616 1.799 1.00 0.00 N ATOM 515 CA GLN B 3 -18.095 5.799 1.987 1.00 0.00 C ATOM 516 C GLN B 3 -16.905 5.483 2.886 1.00 0.00 C ATOM 517 O GLN B 3 -15.806 5.995 2.679 1.00 0.00 O ATOM 518 CB GLN B 3 -18.928 6.929 2.597 1.00 0.00 C ATOM 519 CG GLN B 3 -18.181 8.248 2.729 1.00 0.00 C ATOM 520 CD GLN B 3 -19.007 9.332 3.398 1.00 0.00 C ATOM 521 OE1 GLN B 3 -20.201 8.979 3.854 1.00 0.00 O flip ATOM 522 NE2 GLN B 3 -18.570 10.478 3.510 1.00 0.00 N flip ATOM 0 H GLN B 3 -19.884 4.721 2.113 1.00 0.00 H new ATOM 0 HA GLN B 3 -17.721 6.119 1.015 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -19.814 7.085 1.982 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -19.274 6.619 3.583 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -17.269 8.087 3.304 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -17.878 8.589 1.739 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -17.646 10.709 3.146 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -19.132 11.196 3.967 1.00 0.00 H new ATOM 531 N ALA B 4 -17.132 4.628 3.876 1.00 0.00 N ATOM 532 CA ALA B 4 -16.082 4.240 4.805 1.00 0.00 C ATOM 533 C ALA B 4 -14.947 3.524 4.093 1.00 0.00 C ATOM 534 O ALA B 4 -13.772 3.822 4.314 1.00 0.00 O ATOM 535 CB ALA B 4 -16.645 3.346 5.896 1.00 0.00 C ATOM 0 H ALA B 4 -18.036 4.191 4.055 1.00 0.00 H new ATOM 0 HA ALA B 4 -15.685 5.152 5.252 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -15.847 3.064 6.583 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -17.421 3.883 6.442 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -17.071 2.449 5.447 1.00 0.00 H new ATOM 541 N LEU B 5 -15.305 2.566 3.255 1.00 0.00 N ATOM 542 CA LEU B 5 -14.323 1.780 2.530 1.00 0.00 C ATOM 543 C LEU B 5 -13.657 2.577 1.411 1.00 0.00 C ATOM 544 O LEU B 5 -12.477 2.376 1.139 1.00 0.00 O ATOM 545 CB LEU B 5 -14.972 0.516 1.973 1.00 0.00 C ATOM 546 CG LEU B 5 -15.594 -0.404 3.025 1.00 0.00 C ATOM 547 CD1 LEU B 5 -16.247 -1.603 2.363 1.00 0.00 C ATOM 548 CD2 LEU B 5 -14.545 -0.857 4.029 1.00 0.00 C ATOM 0 H LEU B 5 -16.274 2.313 3.060 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.539 1.503 3.235 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.745 0.805 1.261 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.221 -0.046 1.418 1.00 0.00 H new ATOM 0 HG LEU B 5 -16.361 0.157 3.559 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.684 -2.247 3.126 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -17.029 -1.263 1.684 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.498 -2.162 1.803 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -15.008 -1.510 4.769 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.755 -1.399 3.510 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -14.120 0.013 4.529 1.00 0.00 H new ATOM 560 N LYS B 6 -14.391 3.482 0.765 1.00 0.00 N ATOM 561 CA LYS B 6 -13.812 4.285 -0.308 1.00 0.00 C ATOM 562 C LYS B 6 -12.680 5.136 0.236 1.00 0.00 C ATOM 563 O LYS B 6 -11.626 5.261 -0.389 1.00 0.00 O ATOM 564 CB LYS B 6 -14.868 5.179 -0.954 1.00 0.00 C ATOM 565 CG LYS B 6 -15.972 4.408 -1.654 1.00 0.00 C ATOM 566 CD LYS B 6 -16.985 5.340 -2.288 1.00 0.00 C ATOM 567 CE LYS B 6 -16.386 6.095 -3.464 1.00 0.00 C ATOM 568 NZ LYS B 6 -17.369 7.001 -4.112 1.00 0.00 N ATOM 0 H LYS B 6 -15.373 3.675 0.962 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.424 3.608 -1.069 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.311 5.816 -0.188 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -14.383 5.837 -1.675 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.539 3.765 -2.420 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.473 3.757 -0.938 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -17.849 4.766 -2.624 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -17.344 6.050 -1.543 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -15.530 6.677 -3.122 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -16.013 5.382 -4.199 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -16.915 7.494 -4.908 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -18.175 6.445 -4.463 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -17.706 7.700 -3.419 1.00 0.00 H new ATOM 582 N LYS B 7 -12.893 5.701 1.416 1.00 0.00 N ATOM 583 CA LYS B 7 -11.869 6.517 2.041 1.00 0.00 C ATOM 584 C LYS B 7 -10.729 5.620 2.494 1.00 0.00 C ATOM 585 O LYS B 7 -9.569 6.020 2.484 1.00 0.00 O ATOM 586 CB LYS B 7 -12.424 7.322 3.223 1.00 0.00 C ATOM 587 CG LYS B 7 -13.675 8.135 2.904 1.00 0.00 C ATOM 588 CD LYS B 7 -13.673 8.696 1.486 1.00 0.00 C ATOM 589 CE LYS B 7 -12.502 9.638 1.233 1.00 0.00 C ATOM 590 NZ LYS B 7 -12.537 10.202 -0.143 1.00 0.00 N ATOM 0 H LYS B 7 -13.756 5.610 1.952 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.505 7.238 1.309 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -12.651 6.636 4.039 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -11.648 7.999 3.582 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -14.555 7.506 3.039 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -13.759 8.957 3.614 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -13.633 7.873 0.773 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -14.608 9.227 1.308 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -12.525 10.450 1.960 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -11.565 9.102 1.383 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -11.725 10.838 -0.278 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -12.490 9.428 -0.837 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -13.420 10.735 -0.278 1.00 0.00 H new ATOM 604 N ARG B 8 -11.072 4.385 2.852 1.00 0.00 N ATOM 605 CA ARG B 8 -10.082 3.407 3.268 1.00 0.00 C ATOM 606 C ARG B 8 -9.174 3.073 2.091 1.00 0.00 C ATOM 607 O ARG B 8 -7.955 2.997 2.232 1.00 0.00 O ATOM 608 CB ARG B 8 -10.758 2.133 3.784 1.00 0.00 C ATOM 609 CG ARG B 8 -9.766 1.118 4.313 1.00 0.00 C ATOM 610 CD ARG B 8 -9.002 1.687 5.488 1.00 0.00 C ATOM 611 NE ARG B 8 -7.780 0.943 5.777 1.00 0.00 N ATOM 612 CZ ARG B 8 -6.823 1.388 6.590 1.00 0.00 C ATOM 613 NH1 ARG B 8 -6.954 2.565 7.189 1.00 0.00 N ATOM 614 NH2 ARG B 8 -5.745 0.651 6.808 1.00 0.00 N ATOM 0 H ARG B 8 -12.032 4.041 2.861 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.490 3.831 4.079 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -11.461 2.394 4.575 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.338 1.683 2.978 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -10.291 0.212 4.617 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -9.071 0.834 3.523 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.750 2.727 5.283 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.643 1.682 6.370 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.652 0.034 5.333 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.788 3.130 7.027 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -6.221 2.905 7.811 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -5.648 -0.257 6.354 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -5.012 0.991 7.430 1.00 0.00 H new ATOM 628 N VAL B 9 -9.788 2.897 0.926 1.00 0.00 N ATOM 629 CA VAL B 9 -9.060 2.598 -0.296 1.00 0.00 C ATOM 630 C VAL B 9 -8.072 3.719 -0.598 1.00 0.00 C ATOM 631 O VAL B 9 -6.899 3.472 -0.881 1.00 0.00 O ATOM 632 CB VAL B 9 -10.025 2.415 -1.492 1.00 0.00 C ATOM 633 CG1 VAL B 9 -9.265 2.311 -2.803 1.00 0.00 C ATOM 634 CG2 VAL B 9 -10.900 1.185 -1.294 1.00 0.00 C ATOM 0 H VAL B 9 -10.799 2.958 0.805 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.519 1.663 -0.148 1.00 0.00 H new ATOM 0 HB VAL B 9 -10.664 3.297 -1.538 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -9.971 2.183 -3.624 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -8.686 3.221 -2.961 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -8.592 1.454 -2.766 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -11.571 1.075 -2.146 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.270 0.300 -1.212 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.487 1.299 -0.382 1.00 0.00 H new ATOM 644 N GLN B 10 -8.559 4.952 -0.514 1.00 0.00 N ATOM 645 CA GLN B 10 -7.734 6.124 -0.759 1.00 0.00 C ATOM 646 C GLN B 10 -6.629 6.254 0.284 1.00 0.00 C ATOM 647 O GLN B 10 -5.486 6.543 -0.058 1.00 0.00 O ATOM 648 CB GLN B 10 -8.596 7.385 -0.761 1.00 0.00 C ATOM 649 CG GLN B 10 -9.573 7.447 -1.922 1.00 0.00 C ATOM 650 CD GLN B 10 -8.871 7.489 -3.266 1.00 0.00 C ATOM 651 OE1 GLN B 10 -8.056 8.372 -3.530 1.00 0.00 O ATOM 652 NE2 GLN B 10 -9.184 6.535 -4.128 1.00 0.00 N ATOM 0 H GLN B 10 -9.528 5.164 -0.276 1.00 0.00 H new ATOM 0 HA GLN B 10 -7.266 6.004 -1.736 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -9.152 7.437 0.175 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -7.947 8.260 -0.795 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -10.232 6.579 -1.886 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -10.203 8.330 -1.816 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -9.865 5.820 -3.872 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -8.744 6.515 -5.048 1.00 0.00 H new ATOM 661 N ALA B 11 -6.973 6.030 1.552 1.00 0.00 N ATOM 662 CA ALA B 11 -6.004 6.121 2.636 1.00 0.00 C ATOM 663 C ALA B 11 -4.888 5.112 2.433 1.00 0.00 C ATOM 664 O ALA B 11 -3.706 5.434 2.581 1.00 0.00 O ATOM 665 CB ALA B 11 -6.681 5.898 3.981 1.00 0.00 C ATOM 0 H ALA B 11 -7.917 5.784 1.851 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.574 7.123 2.629 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.940 5.970 4.777 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -7.450 6.656 4.131 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -7.138 4.909 3.999 1.00 0.00 H new ATOM 671 N LEU B 12 -5.273 3.894 2.074 1.00 0.00 N ATOM 672 CA LEU B 12 -4.316 2.833 1.828 1.00 0.00 C ATOM 673 C LEU B 12 -3.465 3.152 0.614 1.00 0.00 C ATOM 674 O LEU B 12 -2.255 3.181 0.712 1.00 0.00 O ATOM 675 CB LEU B 12 -5.025 1.497 1.614 1.00 0.00 C ATOM 676 CG LEU B 12 -5.570 0.835 2.874 1.00 0.00 C ATOM 677 CD1 LEU B 12 -6.586 -0.241 2.524 1.00 0.00 C ATOM 678 CD2 LEU B 12 -4.428 0.228 3.665 1.00 0.00 C ATOM 0 H LEU B 12 -6.247 3.620 1.947 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.675 2.756 2.706 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -5.851 1.651 0.919 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -4.329 0.809 1.135 1.00 0.00 H new ATOM 0 HG LEU B 12 -6.069 1.594 3.477 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -6.961 -0.699 3.439 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -7.415 0.206 1.976 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.111 -1.002 1.905 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.820 -0.245 4.566 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -3.919 -0.519 3.055 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.722 1.010 3.944 1.00 0.00 H new ATOM 690 N LYS B 13 -4.104 3.393 -0.528 1.00 0.00 N ATOM 691 CA LYS B 13 -3.380 3.706 -1.763 1.00 0.00 C ATOM 692 C LYS B 13 -2.434 4.884 -1.578 1.00 0.00 C ATOM 693 O LYS B 13 -1.311 4.855 -2.070 1.00 0.00 O ATOM 694 CB LYS B 13 -4.348 3.972 -2.916 1.00 0.00 C ATOM 695 CG LYS B 13 -4.640 2.739 -3.767 1.00 0.00 C ATOM 696 CD LYS B 13 -5.176 1.580 -2.936 1.00 0.00 C ATOM 697 CE LYS B 13 -5.451 0.346 -3.785 1.00 0.00 C ATOM 698 NZ LYS B 13 -4.205 -0.319 -4.264 1.00 0.00 N ATOM 0 H LYS B 13 -5.119 3.378 -0.627 1.00 0.00 H new ATOM 0 HA LYS B 13 -2.778 2.832 -2.013 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -5.285 4.354 -2.511 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -3.934 4.753 -3.554 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.365 2.996 -4.539 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -3.728 2.427 -4.277 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.456 1.330 -2.156 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -6.094 1.887 -2.436 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -6.036 -0.366 -3.203 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -6.058 0.630 -4.644 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -4.453 -1.111 -4.891 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -3.624 0.367 -4.786 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -3.668 -0.678 -3.449 1.00 0.00 H new ATOM 712 N ALA B 14 -2.875 5.905 -0.854 1.00 0.00 N ATOM 713 CA ALA B 14 -2.031 7.068 -0.599 1.00 0.00 C ATOM 714 C ALA B 14 -0.797 6.651 0.194 1.00 0.00 C ATOM 715 O ALA B 14 0.328 7.052 -0.115 1.00 0.00 O ATOM 716 CB ALA B 14 -2.804 8.147 0.141 1.00 0.00 C ATOM 0 H ALA B 14 -3.804 5.953 -0.436 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.712 7.482 -1.555 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.153 9.003 0.319 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.658 8.459 -0.460 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -3.155 7.754 1.095 1.00 0.00 H new ATOM 722 N ARG B 15 -1.017 5.817 1.200 1.00 0.00 N ATOM 723 CA ARG B 15 0.063 5.306 2.030 1.00 0.00 C ATOM 724 C ARG B 15 0.926 4.335 1.223 1.00 0.00 C ATOM 725 O ARG B 15 2.154 4.356 1.300 1.00 0.00 O ATOM 726 CB ARG B 15 -0.521 4.600 3.259 1.00 0.00 C ATOM 727 CG ARG B 15 0.508 3.855 4.087 1.00 0.00 C ATOM 728 CD ARG B 15 1.484 4.800 4.762 1.00 0.00 C ATOM 729 NE ARG B 15 2.863 4.319 4.655 1.00 0.00 N ATOM 730 CZ ARG B 15 3.320 3.183 5.194 1.00 0.00 C ATOM 731 NH1 ARG B 15 2.548 2.438 5.982 1.00 0.00 N ATOM 732 NH2 ARG B 15 4.570 2.808 4.961 1.00 0.00 N ATOM 0 H ARG B 15 -1.942 5.478 1.462 1.00 0.00 H new ATOM 0 HA ARG B 15 0.687 6.136 2.361 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -1.014 5.339 3.890 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -1.288 3.897 2.932 1.00 0.00 H new ATOM 0 HG2 ARG B 15 0.001 3.256 4.843 1.00 0.00 H new ATOM 0 HG3 ARG B 15 1.056 3.163 3.448 1.00 0.00 H new ATOM 0 HD2 ARG B 15 1.407 5.788 4.309 1.00 0.00 H new ATOM 0 HD3 ARG B 15 1.217 4.910 5.813 1.00 0.00 H new ATOM 0 HE ARG B 15 3.524 4.892 4.131 1.00 0.00 H new ATOM 0 HH11 ARG B 15 1.592 2.730 6.183 1.00 0.00 H new ATOM 0 HH12 ARG B 15 2.913 1.575 6.385 1.00 0.00 H new ATOM 0 HH21 ARG B 15 5.174 3.384 4.375 1.00 0.00 H new ATOM 0 HH22 ARG B 15 4.927 1.943 5.368 1.00 0.00 H new ATOM 746 N ASN B 16 0.257 3.496 0.444 1.00 0.00 N ATOM 747 CA ASN B 16 0.902 2.507 -0.402 1.00 0.00 C ATOM 748 C ASN B 16 1.802 3.190 -1.416 1.00 0.00 C ATOM 749 O ASN B 16 2.920 2.754 -1.661 1.00 0.00 O ATOM 750 CB ASN B 16 -0.163 1.673 -1.125 1.00 0.00 C ATOM 751 CG ASN B 16 -0.740 0.565 -0.260 1.00 0.00 C ATOM 752 OD1 ASN B 16 -1.053 0.770 0.910 1.00 0.00 O ATOM 753 ND2 ASN B 16 -0.913 -0.611 -0.837 1.00 0.00 N ATOM 0 H ASN B 16 -0.761 3.485 0.383 1.00 0.00 H new ATOM 0 HA ASN B 16 1.511 1.851 0.220 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -0.970 2.329 -1.451 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.274 1.235 -2.022 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -1.318 -1.384 -0.309 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.642 -0.746 -1.811 1.00 0.00 H new ATOM 760 N TYR B 17 1.301 4.271 -1.991 1.00 0.00 N ATOM 761 CA TYR B 17 2.042 5.041 -2.977 1.00 0.00 C ATOM 762 C TYR B 17 3.314 5.596 -2.349 1.00 0.00 C ATOM 763 O TYR B 17 4.390 5.538 -2.945 1.00 0.00 O ATOM 764 CB TYR B 17 1.167 6.179 -3.501 1.00 0.00 C ATOM 765 CG TYR B 17 1.575 6.713 -4.854 1.00 0.00 C ATOM 766 CD1 TYR B 17 1.581 5.888 -5.972 1.00 0.00 C ATOM 767 CD2 TYR B 17 1.927 8.046 -5.017 1.00 0.00 C ATOM 768 CE1 TYR B 17 1.927 6.377 -7.215 1.00 0.00 C ATOM 769 CE2 TYR B 17 2.280 8.542 -6.258 1.00 0.00 C ATOM 770 CZ TYR B 17 2.276 7.703 -7.353 1.00 0.00 C ATOM 771 OH TYR B 17 2.608 8.193 -8.595 1.00 0.00 O ATOM 0 H TYR B 17 0.372 4.639 -1.788 1.00 0.00 H new ATOM 0 HA TYR B 17 2.318 4.395 -3.810 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.136 5.830 -3.558 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.187 6.997 -2.781 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.311 4.848 -5.866 1.00 0.00 H new ATOM 0 HD2 TYR B 17 1.925 8.705 -4.162 1.00 0.00 H new ATOM 0 HE1 TYR B 17 1.924 5.724 -8.075 1.00 0.00 H new ATOM 0 HE2 TYR B 17 2.557 9.580 -6.370 1.00 0.00 H new ATOM 0 HH TYR B 17 2.828 9.145 -8.523 1.00 0.00 H new ATOM 781 N ALA B 18 3.178 6.111 -1.130 1.00 0.00 N ATOM 782 CA ALA B 18 4.308 6.663 -0.393 1.00 0.00 C ATOM 783 C ALA B 18 5.293 5.559 -0.023 1.00 0.00 C ATOM 784 O ALA B 18 6.506 5.760 -0.045 1.00 0.00 O ATOM 785 CB ALA B 18 3.826 7.386 0.855 1.00 0.00 C ATOM 0 H ALA B 18 2.290 6.157 -0.630 1.00 0.00 H new ATOM 0 HA ALA B 18 4.820 7.382 -1.033 1.00 0.00 H new ATOM 0 HB1 ALA B 18 4.682 7.792 1.394 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.158 8.199 0.570 1.00 0.00 H new ATOM 0 HB3 ALA B 18 3.292 6.686 1.498 1.00 0.00 H new ATOM 791 N ALA B 19 4.767 4.388 0.308 1.00 0.00 N ATOM 792 CA ALA B 19 5.604 3.255 0.668 1.00 0.00 C ATOM 793 C ALA B 19 6.319 2.715 -0.567 1.00 0.00 C ATOM 794 O ALA B 19 7.474 2.305 -0.495 1.00 0.00 O ATOM 795 CB ALA B 19 4.776 2.172 1.336 1.00 0.00 C ATOM 0 H ALA B 19 3.765 4.199 0.334 1.00 0.00 H new ATOM 0 HA ALA B 19 6.358 3.588 1.381 1.00 0.00 H new ATOM 0 HB1 ALA B 19 5.419 1.332 1.598 1.00 0.00 H new ATOM 0 HB2 ALA B 19 4.315 2.572 2.239 1.00 0.00 H new ATOM 0 HB3 ALA B 19 3.999 1.834 0.651 1.00 0.00 H new ATOM 801 N LYS B 20 5.631 2.738 -1.704 1.00 0.00 N ATOM 802 CA LYS B 20 6.205 2.272 -2.964 1.00 0.00 C ATOM 803 C LYS B 20 7.387 3.137 -3.366 1.00 0.00 C ATOM 804 O LYS B 20 8.428 2.631 -3.786 1.00 0.00 O ATOM 805 CB LYS B 20 5.159 2.290 -4.076 1.00 0.00 C ATOM 806 CG LYS B 20 4.180 1.135 -4.008 1.00 0.00 C ATOM 807 CD LYS B 20 3.096 1.274 -5.058 1.00 0.00 C ATOM 808 CE LYS B 20 2.245 0.016 -5.137 1.00 0.00 C ATOM 809 NZ LYS B 20 3.005 -1.141 -5.690 1.00 0.00 N ATOM 0 H LYS B 20 4.671 3.076 -1.780 1.00 0.00 H new ATOM 0 HA LYS B 20 6.546 1.247 -2.815 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.605 3.228 -4.027 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.666 2.269 -5.041 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.712 0.195 -4.153 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.728 1.096 -3.017 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.464 2.130 -4.821 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.550 1.471 -6.029 1.00 0.00 H new ATOM 0 HE2 LYS B 20 1.876 -0.235 -4.142 1.00 0.00 H new ATOM 0 HE3 LYS B 20 1.372 0.208 -5.761 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 2.340 -1.887 -5.979 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 3.558 -0.831 -6.514 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 3.648 -1.514 -4.962 1.00 0.00 H new ATOM 823 N GLN B 21 7.232 4.448 -3.226 1.00 0.00 N ATOM 824 CA GLN B 21 8.308 5.363 -3.572 1.00 0.00 C ATOM 825 C GLN B 21 9.421 5.260 -2.541 1.00 0.00 C ATOM 826 O GLN B 21 10.565 5.605 -2.816 1.00 0.00 O ATOM 827 CB GLN B 21 7.795 6.796 -3.717 1.00 0.00 C ATOM 828 CG GLN B 21 7.294 7.423 -2.430 1.00 0.00 C ATOM 829 CD GLN B 21 6.358 8.585 -2.686 1.00 0.00 C ATOM 830 OE1 GLN B 21 5.541 8.472 -3.724 1.00 0.00 O flip ATOM 831 NE2 GLN B 21 6.341 9.561 -1.937 1.00 0.00 N flip ATOM 0 H GLN B 21 6.383 4.895 -2.880 1.00 0.00 H new ATOM 0 HA GLN B 21 8.714 5.079 -4.543 1.00 0.00 H new ATOM 0 HB2 GLN B 21 8.597 7.416 -4.119 1.00 0.00 H new ATOM 0 HB3 GLN B 21 6.987 6.806 -4.449 1.00 0.00 H new ATOM 0 HG2 GLN B 21 6.779 6.668 -1.837 1.00 0.00 H new ATOM 0 HG3 GLN B 21 8.144 7.767 -1.840 1.00 0.00 H new ATOM 0 HE21 GLN B 21 6.986 9.610 -1.149 1.00 0.00 H new ATOM 0 HE22 GLN B 21 5.682 10.321 -2.104 1.00 0.00 H new ATOM 840 N LYS B 22 9.088 4.712 -1.379 1.00 0.00 N ATOM 841 CA LYS B 22 10.072 4.479 -0.338 1.00 0.00 C ATOM 842 C LYS B 22 10.944 3.322 -0.778 1.00 0.00 C ATOM 843 O LYS B 22 12.163 3.414 -0.760 1.00 0.00 O ATOM 844 CB LYS B 22 9.403 4.137 1.000 1.00 0.00 C ATOM 845 CG LYS B 22 9.078 5.339 1.867 1.00 0.00 C ATOM 846 CD LYS B 22 10.334 5.958 2.453 1.00 0.00 C ATOM 847 CE LYS B 22 11.037 5.025 3.428 1.00 0.00 C ATOM 848 NZ LYS B 22 12.262 5.650 3.998 1.00 0.00 N ATOM 0 H LYS B 22 8.141 4.421 -1.137 1.00 0.00 H new ATOM 0 HA LYS B 22 10.661 5.384 -0.189 1.00 0.00 H new ATOM 0 HB2 LYS B 22 8.482 3.589 0.802 1.00 0.00 H new ATOM 0 HB3 LYS B 22 10.058 3.468 1.559 1.00 0.00 H new ATOM 0 HG2 LYS B 22 8.547 6.084 1.274 1.00 0.00 H new ATOM 0 HG3 LYS B 22 8.409 5.037 2.673 1.00 0.00 H new ATOM 0 HD2 LYS B 22 11.018 6.219 1.646 1.00 0.00 H new ATOM 0 HD3 LYS B 22 10.075 6.885 2.964 1.00 0.00 H new ATOM 0 HE2 LYS B 22 10.354 4.759 4.235 1.00 0.00 H new ATOM 0 HE3 LYS B 22 11.304 4.099 2.918 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 12.797 4.938 4.536 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 12.855 6.018 3.227 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 11.992 6.431 4.630 1.00 0.00 H new ATOM 862 N VAL B 23 10.290 2.244 -1.199 1.00 0.00 N ATOM 863 CA VAL B 23 10.981 1.054 -1.673 1.00 0.00 C ATOM 864 C VAL B 23 11.937 1.401 -2.811 1.00 0.00 C ATOM 865 O VAL B 23 13.114 1.040 -2.780 1.00 0.00 O ATOM 866 CB VAL B 23 9.991 -0.023 -2.171 1.00 0.00 C ATOM 867 CG1 VAL B 23 10.738 -1.280 -2.580 1.00 0.00 C ATOM 868 CG2 VAL B 23 8.938 -0.338 -1.115 1.00 0.00 C ATOM 0 H VAL B 23 9.273 2.172 -1.221 1.00 0.00 H new ATOM 0 HA VAL B 23 11.539 0.657 -0.825 1.00 0.00 H new ATOM 0 HB VAL B 23 9.473 0.373 -3.045 1.00 0.00 H new ATOM 0 HG11 VAL B 23 10.027 -2.029 -2.928 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.437 -1.043 -3.382 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.287 -1.672 -1.724 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.257 -1.099 -1.496 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.426 -0.707 -0.213 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.377 0.566 -0.880 1.00 0.00 H new ATOM 878 N GLN B 24 11.427 2.100 -3.818 1.00 0.00 N ATOM 879 CA GLN B 24 12.245 2.480 -4.963 1.00 0.00 C ATOM 880 C GLN B 24 13.349 3.462 -4.567 1.00 0.00 C ATOM 881 O GLN B 24 14.433 3.441 -5.147 1.00 0.00 O ATOM 882 CB GLN B 24 11.376 3.050 -6.091 1.00 0.00 C ATOM 883 CG GLN B 24 10.576 4.273 -5.707 1.00 0.00 C ATOM 884 CD GLN B 24 9.713 4.772 -6.845 1.00 0.00 C ATOM 885 OE1 GLN B 24 8.404 4.696 -6.675 1.00 0.00 O flip ATOM 886 NE2 GLN B 24 10.221 5.207 -7.876 1.00 0.00 N flip ATOM 0 H GLN B 24 10.457 2.413 -3.865 1.00 0.00 H new ATOM 0 HA GLN B 24 12.732 1.578 -5.333 1.00 0.00 H new ATOM 0 HB2 GLN B 24 12.018 3.301 -6.936 1.00 0.00 H new ATOM 0 HB3 GLN B 24 10.690 2.274 -6.432 1.00 0.00 H new ATOM 0 HG2 GLN B 24 9.944 4.038 -4.850 1.00 0.00 H new ATOM 0 HG3 GLN B 24 11.255 5.066 -5.394 1.00 0.00 H new ATOM 0 HE21 GLN B 24 11.236 5.248 -7.966 1.00 0.00 H new ATOM 0 HE22 GLN B 24 9.627 5.527 -8.641 1.00 0.00 H new ATOM 895 N ALA B 25 13.094 4.300 -3.568 1.00 0.00 N ATOM 896 CA ALA B 25 14.100 5.247 -3.112 1.00 0.00 C ATOM 897 C ALA B 25 15.190 4.508 -2.351 1.00 0.00 C ATOM 898 O ALA B 25 16.381 4.765 -2.531 1.00 0.00 O ATOM 899 CB ALA B 25 13.478 6.324 -2.237 1.00 0.00 C ATOM 0 H ALA B 25 12.208 4.342 -3.064 1.00 0.00 H new ATOM 0 HA ALA B 25 14.538 5.736 -3.982 1.00 0.00 H new ATOM 0 HB1 ALA B 25 14.252 7.019 -1.910 1.00 0.00 H new ATOM 0 HB2 ALA B 25 12.723 6.865 -2.807 1.00 0.00 H new ATOM 0 HB3 ALA B 25 13.013 5.862 -1.366 1.00 0.00 H new ATOM 905 N LEU B 26 14.764 3.576 -1.508 1.00 0.00 N ATOM 906 CA LEU B 26 15.681 2.776 -0.712 1.00 0.00 C ATOM 907 C LEU B 26 16.543 1.895 -1.608 1.00 0.00 C ATOM 908 O LEU B 26 17.749 1.802 -1.409 1.00 0.00 O ATOM 909 CB LEU B 26 14.912 1.906 0.284 1.00 0.00 C ATOM 910 CG LEU B 26 14.059 2.671 1.293 1.00 0.00 C ATOM 911 CD1 LEU B 26 13.280 1.710 2.171 1.00 0.00 C ATOM 912 CD2 LEU B 26 14.933 3.582 2.132 1.00 0.00 C ATOM 0 H LEU B 26 13.779 3.356 -1.358 1.00 0.00 H new ATOM 0 HA LEU B 26 16.329 3.457 -0.159 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.266 1.228 -0.274 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.626 1.289 0.830 1.00 0.00 H new ATOM 0 HG LEU B 26 13.342 3.286 0.749 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.678 2.274 2.883 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.627 1.097 1.550 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.974 1.067 2.712 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.314 4.122 2.848 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.671 2.985 2.668 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.444 4.294 1.484 1.00 0.00 H new ATOM 924 N ARG B 27 15.923 1.262 -2.603 1.00 0.00 N ATOM 925 CA ARG B 27 16.650 0.404 -3.529 1.00 0.00 C ATOM 926 C ARG B 27 17.648 1.212 -4.345 1.00 0.00 C ATOM 927 O ARG B 27 18.645 0.684 -4.828 1.00 0.00 O ATOM 928 CB ARG B 27 15.675 -0.322 -4.450 1.00 0.00 C ATOM 929 CG ARG B 27 15.004 -1.508 -3.789 1.00 0.00 C ATOM 930 CD ARG B 27 13.871 -2.047 -4.637 1.00 0.00 C ATOM 931 NE ARG B 27 13.420 -3.362 -4.183 1.00 0.00 N ATOM 932 CZ ARG B 27 12.485 -4.082 -4.799 1.00 0.00 C ATOM 933 NH1 ARG B 27 11.969 -3.663 -5.943 1.00 0.00 N ATOM 934 NH2 ARG B 27 12.089 -5.241 -4.285 1.00 0.00 N ATOM 0 H ARG B 27 14.922 1.329 -2.786 1.00 0.00 H new ATOM 0 HA ARG B 27 17.204 -0.335 -2.950 1.00 0.00 H new ATOM 0 HB2 ARG B 27 14.911 0.379 -4.786 1.00 0.00 H new ATOM 0 HB3 ARG B 27 16.208 -0.662 -5.338 1.00 0.00 H new ATOM 0 HG2 ARG B 27 15.739 -2.295 -3.619 1.00 0.00 H new ATOM 0 HG3 ARG B 27 14.621 -1.213 -2.812 1.00 0.00 H new ATOM 0 HD2 ARG B 27 13.035 -1.348 -4.610 1.00 0.00 H new ATOM 0 HD3 ARG B 27 14.196 -2.115 -5.675 1.00 0.00 H new ATOM 0 HE ARG B 27 13.848 -3.751 -3.343 1.00 0.00 H new ATOM 0 HH11 ARG B 27 12.288 -2.786 -6.355 1.00 0.00 H new ATOM 0 HH12 ARG B 27 11.253 -4.217 -6.413 1.00 0.00 H new ATOM 0 HH21 ARG B 27 12.501 -5.581 -3.416 1.00 0.00 H new ATOM 0 HH22 ARG B 27 11.372 -5.791 -4.759 1.00 0.00 H new ATOM 948 N HIS B 28 17.384 2.498 -4.482 1.00 0.00 N ATOM 949 CA HIS B 28 18.275 3.371 -5.219 1.00 0.00 C ATOM 950 C HIS B 28 19.471 3.746 -4.351 1.00 0.00 C ATOM 951 O HIS B 28 20.605 3.794 -4.822 1.00 0.00 O ATOM 952 CB HIS B 28 17.539 4.633 -5.652 1.00 0.00 C ATOM 953 CG HIS B 28 18.365 5.543 -6.509 1.00 0.00 C ATOM 954 ND1 HIS B 28 18.939 5.168 -7.704 1.00 0.00 N ATOM 955 CD2 HIS B 28 18.716 6.835 -6.317 1.00 0.00 C ATOM 956 CE1 HIS B 28 19.602 6.222 -8.192 1.00 0.00 C ATOM 957 NE2 HIS B 28 19.499 7.262 -7.387 1.00 0.00 N ATOM 0 H HIS B 28 16.562 2.959 -4.093 1.00 0.00 H new ATOM 0 HA HIS B 28 18.625 2.844 -6.106 1.00 0.00 H new ATOM 0 HB2 HIS B 28 16.639 4.350 -6.199 1.00 0.00 H new ATOM 0 HB3 HIS B 28 17.215 5.177 -4.765 1.00 0.00 H new ATOM 0 HD2 HIS B 28 18.434 7.440 -5.468 1.00 0.00 H new ATOM 0 HE1 HIS B 28 20.150 6.222 -9.123 1.00 0.00 H new ATOM 0 HE2 HIS B 28 19.908 8.187 -7.520 1.00 0.00 H new ATOM 965 N LYS B 29 19.200 4.024 -3.086 1.00 0.00 N ATOM 966 CA LYS B 29 20.240 4.413 -2.146 1.00 0.00 C ATOM 967 C LYS B 29 21.051 3.209 -1.681 1.00 0.00 C ATOM 968 O LYS B 29 22.279 3.258 -1.626 1.00 0.00 O ATOM 969 CB LYS B 29 19.615 5.122 -0.941 1.00 0.00 C ATOM 970 CG LYS B 29 20.637 5.638 0.061 1.00 0.00 C ATOM 971 CD LYS B 29 19.989 6.518 1.120 1.00 0.00 C ATOM 972 CE LYS B 29 20.990 6.952 2.181 1.00 0.00 C ATOM 973 NZ LYS B 29 22.186 7.609 1.589 1.00 0.00 N ATOM 0 H LYS B 29 18.263 3.987 -2.684 1.00 0.00 H new ATOM 0 HA LYS B 29 20.919 5.095 -2.658 1.00 0.00 H new ATOM 0 HB2 LYS B 29 19.012 5.958 -1.295 1.00 0.00 H new ATOM 0 HB3 LYS B 29 18.939 4.433 -0.435 1.00 0.00 H new ATOM 0 HG2 LYS B 29 21.134 4.795 0.542 1.00 0.00 H new ATOM 0 HG3 LYS B 29 21.407 6.205 -0.463 1.00 0.00 H new ATOM 0 HD2 LYS B 29 19.556 7.399 0.646 1.00 0.00 H new ATOM 0 HD3 LYS B 29 19.170 5.976 1.593 1.00 0.00 H new ATOM 0 HE2 LYS B 29 20.506 7.639 2.875 1.00 0.00 H new ATOM 0 HE3 LYS B 29 21.304 6.083 2.759 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 22.748 8.052 2.344 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 22.765 6.898 1.097 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 21.882 8.337 0.911 1.00 0.00 H new ATOM 987 N CYS B 30 20.357 2.138 -1.334 1.00 0.00 N ATOM 988 CA CYS B 30 21.010 0.925 -0.856 1.00 0.00 C ATOM 989 C CYS B 30 20.326 -0.323 -1.396 1.00 0.00 C ATOM 990 O CYS B 30 19.713 -1.083 -0.646 1.00 0.00 O ATOM 991 CB CYS B 30 21.000 0.887 0.672 1.00 0.00 C ATOM 992 SG CYS B 30 21.913 2.254 1.465 1.00 0.00 S ATOM 0 H CYS B 30 19.339 2.081 -1.374 1.00 0.00 H new ATOM 0 HA CYS B 30 22.038 0.940 -1.217 1.00 0.00 H new ATOM 0 HB2 CYS B 30 19.966 0.908 1.017 1.00 0.00 H new ATOM 0 HB3 CYS B 30 21.427 -0.060 1.003 1.00 0.00 H new ATOM 997 N GLY B 31 20.443 -0.535 -2.694 1.00 0.00 N ATOM 998 CA GLY B 31 19.838 -1.696 -3.321 1.00 0.00 C ATOM 999 C GLY B 31 20.361 -1.915 -4.726 1.00 0.00 C ATOM 1000 O GLY B 31 21.308 -1.250 -5.151 1.00 0.00 O ATOM 0 H GLY B 31 20.949 0.079 -3.332 1.00 0.00 H new ATOM 0 HA2 GLY B 31 20.038 -2.581 -2.717 1.00 0.00 H new ATOM 0 HA3 GLY B 31 18.756 -1.570 -3.352 1.00 0.00 H new HETATM 1004 N NH2 B 32 19.753 -2.835 -5.460 1.00 0.00 N TER 1007 NH2 B 32