USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 505 hydrogens (10 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 ASN : amide:sc= 0.35 K(o=-0.84,f=-2.7) USER MOD Set 1.2: B 16 ASN : amide:sc= -1.19! C(o=-0.84!,f=-5.3!) USER MOD Single : A 4 GLN : amide:sc=-0.00343 K(o=-0.0034,f=-1.2) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.164 X(o=-0.16,f=-0.16) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 3 GLN : amide:sc= -0.944 K(o=-0.94,f=-3.2!) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 7 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.104) USER MOD Single : B 10 GLN : amide:sc= -0.174 X(o=-0.17,f=-0.17) USER MOD Single : B 13 LYS NZ :NH3+ 162:sc= 1.26 (180deg=0.999) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN : amide:sc= -0.738 X(o=-0.74,f=-0.25) USER MOD Single : B 22 LYS NZ :NH3+ -140:sc= 1.22 (180deg=1.12) USER MOD Single : B 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 29 LYS NZ :NH3+ 175:sc=-0.000526 (180deg=-0.0553) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -19.808 0.465 -4.559 1.00 0.00 C HETATM 2 O ACE A 0 -20.108 0.891 -3.442 1.00 0.00 O HETATM 3 CH3 ACE A 0 -19.233 1.396 -5.620 1.00 0.00 C HETATM 0 H1 ACE A 0 -18.243 1.046 -5.913 1.00 0.00 H new HETATM 0 H2 ACE A 0 -19.888 1.403 -6.491 1.00 0.00 H new HETATM 0 H3 ACE A 0 -19.156 2.405 -5.215 1.00 0.00 H new ATOM 7 N GLU A 1 -19.964 -0.803 -4.915 1.00 0.00 N ATOM 8 CA GLU A 1 -20.505 -1.797 -3.995 1.00 0.00 C ATOM 9 C GLU A 1 -19.477 -2.141 -2.917 1.00 0.00 C ATOM 10 O GLU A 1 -18.269 -2.064 -3.160 1.00 0.00 O ATOM 11 CB GLU A 1 -20.915 -3.052 -4.771 1.00 0.00 C ATOM 12 CG GLU A 1 -21.490 -4.162 -3.909 1.00 0.00 C ATOM 13 CD GLU A 1 -22.074 -5.289 -4.733 1.00 0.00 C ATOM 14 OE1 GLU A 1 -23.047 -5.043 -5.479 1.00 0.00 O ATOM 15 OE2 GLU A 1 -21.560 -6.422 -4.652 1.00 0.00 O ATOM 0 H GLU A 1 -19.723 -1.169 -5.836 1.00 0.00 H new ATOM 0 HA GLU A 1 -21.386 -1.385 -3.504 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -21.653 -2.774 -5.524 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -20.045 -3.436 -5.304 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -20.708 -4.557 -3.261 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -22.264 -3.751 -3.261 1.00 0.00 H new ATOM 22 N VAL A 2 -19.955 -2.515 -1.731 1.00 0.00 N ATOM 23 CA VAL A 2 -19.076 -2.867 -0.621 1.00 0.00 C ATOM 24 C VAL A 2 -18.086 -3.958 -1.034 1.00 0.00 C ATOM 25 O VAL A 2 -16.890 -3.844 -0.783 1.00 0.00 O ATOM 26 CB VAL A 2 -19.885 -3.342 0.605 1.00 0.00 C ATOM 27 CG1 VAL A 2 -18.970 -3.626 1.782 1.00 0.00 C ATOM 28 CG2 VAL A 2 -20.941 -2.315 0.989 1.00 0.00 C ATOM 0 H VAL A 2 -20.950 -2.582 -1.516 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.523 -1.968 -0.348 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.390 -4.269 0.333 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -19.564 -3.959 2.633 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.258 -4.405 1.510 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -18.430 -2.718 2.050 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -21.498 -2.672 1.855 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.457 -1.369 1.233 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.625 -2.167 0.154 1.00 0.00 H new ATOM 38 N ALA A 3 -18.592 -5.005 -1.682 1.00 0.00 N ATOM 39 CA ALA A 3 -17.752 -6.109 -2.142 1.00 0.00 C ATOM 40 C ALA A 3 -16.637 -5.608 -3.061 1.00 0.00 C ATOM 41 O ALA A 3 -15.490 -6.044 -2.959 1.00 0.00 O ATOM 42 CB ALA A 3 -18.600 -7.150 -2.855 1.00 0.00 C ATOM 0 H ALA A 3 -19.582 -5.112 -1.901 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.286 -6.569 -1.270 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.964 -7.968 -3.193 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.354 -7.537 -2.169 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -19.091 -6.693 -3.714 1.00 0.00 H new ATOM 48 N GLN A 4 -16.984 -4.672 -3.942 1.00 0.00 N ATOM 49 CA GLN A 4 -16.024 -4.083 -4.871 1.00 0.00 C ATOM 50 C GLN A 4 -14.917 -3.380 -4.104 1.00 0.00 C ATOM 51 O GLN A 4 -13.726 -3.581 -4.358 1.00 0.00 O ATOM 52 CB GLN A 4 -16.718 -3.056 -5.757 1.00 0.00 C ATOM 53 CG GLN A 4 -17.867 -3.613 -6.574 1.00 0.00 C ATOM 54 CD GLN A 4 -17.412 -4.265 -7.861 1.00 0.00 C ATOM 55 OE1 GLN A 4 -16.630 -5.217 -7.853 1.00 0.00 O ATOM 56 NE2 GLN A 4 -17.897 -3.751 -8.976 1.00 0.00 N ATOM 0 H GLN A 4 -17.931 -4.303 -4.031 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.605 -4.883 -5.481 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -17.092 -2.246 -5.130 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.983 -2.622 -6.434 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.411 -4.343 -5.975 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -18.564 -2.808 -6.807 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -18.542 -2.962 -8.935 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -17.626 -4.143 -9.878 1.00 0.00 H new ATOM 65 N LEU A 5 -15.336 -2.546 -3.164 1.00 0.00 N ATOM 66 CA LEU A 5 -14.425 -1.785 -2.338 1.00 0.00 C ATOM 67 C LEU A 5 -13.574 -2.711 -1.481 1.00 0.00 C ATOM 68 O LEU A 5 -12.392 -2.462 -1.284 1.00 0.00 O ATOM 69 CB LEU A 5 -15.220 -0.818 -1.469 1.00 0.00 C ATOM 70 CG LEU A 5 -15.988 0.257 -2.237 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.909 1.020 -1.303 1.00 0.00 C ATOM 72 CD2 LEU A 5 -15.024 1.208 -2.929 1.00 0.00 C ATOM 0 H LEU A 5 -16.321 -2.381 -2.956 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.751 -1.216 -2.978 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.927 -1.390 -0.869 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.536 -0.329 -0.776 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.596 -0.231 -2.999 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.448 1.782 -1.866 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.622 0.330 -0.851 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.319 1.497 -0.520 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.588 1.967 -3.471 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.390 1.690 -2.184 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.402 0.650 -3.628 1.00 0.00 H new ATOM 84 N GLU A 6 -14.178 -3.790 -0.993 1.00 0.00 N ATOM 85 CA GLU A 6 -13.465 -4.766 -0.178 1.00 0.00 C ATOM 86 C GLU A 6 -12.325 -5.388 -0.971 1.00 0.00 C ATOM 87 O GLU A 6 -11.226 -5.569 -0.445 1.00 0.00 O ATOM 88 CB GLU A 6 -14.418 -5.856 0.312 1.00 0.00 C ATOM 89 CG GLU A 6 -15.252 -5.436 1.506 1.00 0.00 C ATOM 90 CD GLU A 6 -14.465 -5.472 2.802 1.00 0.00 C ATOM 91 OE1 GLU A 6 -13.439 -4.770 2.908 1.00 0.00 O ATOM 92 OE2 GLU A 6 -14.857 -6.227 3.716 1.00 0.00 O ATOM 0 H GLU A 6 -15.162 -4.010 -1.149 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.051 -4.250 0.688 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.083 -6.140 -0.504 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.840 -6.742 0.576 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.633 -4.428 1.343 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.117 -6.094 1.591 1.00 0.00 H new ATOM 99 N LYS A 7 -12.584 -5.689 -2.242 1.00 0.00 N ATOM 100 CA LYS A 7 -11.566 -6.269 -3.110 1.00 0.00 C ATOM 101 C LYS A 7 -10.482 -5.242 -3.406 1.00 0.00 C ATOM 102 O LYS A 7 -9.313 -5.579 -3.588 1.00 0.00 O ATOM 103 CB LYS A 7 -12.195 -6.754 -4.416 1.00 0.00 C ATOM 104 CG LYS A 7 -13.129 -7.938 -4.240 1.00 0.00 C ATOM 105 CD LYS A 7 -13.832 -8.285 -5.538 1.00 0.00 C ATOM 106 CE LYS A 7 -14.702 -9.520 -5.388 1.00 0.00 C ATOM 107 NZ LYS A 7 -15.468 -9.815 -6.625 1.00 0.00 N ATOM 0 H LYS A 7 -13.488 -5.541 -2.691 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.118 -7.121 -2.598 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.747 -5.931 -4.871 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.402 -7.028 -5.111 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -12.563 -8.801 -3.889 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.869 -7.709 -3.473 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -14.446 -7.443 -5.856 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -13.092 -8.453 -6.320 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -14.076 -10.376 -5.137 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -15.394 -9.377 -4.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -16.049 -10.665 -6.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -16.085 -9.009 -6.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -14.808 -9.977 -7.412 1.00 0.00 H new ATOM 121 N GLU A 8 -10.889 -3.982 -3.444 1.00 0.00 N ATOM 122 CA GLU A 8 -9.979 -2.883 -3.708 1.00 0.00 C ATOM 123 C GLU A 8 -9.112 -2.612 -2.485 1.00 0.00 C ATOM 124 O GLU A 8 -7.895 -2.446 -2.589 1.00 0.00 O ATOM 125 CB GLU A 8 -10.791 -1.646 -4.068 1.00 0.00 C ATOM 126 CG GLU A 8 -9.970 -0.531 -4.667 1.00 0.00 C ATOM 127 CD GLU A 8 -9.285 -0.956 -5.948 1.00 0.00 C ATOM 128 OE1 GLU A 8 -9.988 -1.403 -6.879 1.00 0.00 O ATOM 129 OE2 GLU A 8 -8.042 -0.863 -6.025 1.00 0.00 O ATOM 0 H GLU A 8 -11.856 -3.696 -3.293 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.323 -3.141 -4.539 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.572 -1.929 -4.774 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.289 -1.277 -3.172 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.613 0.326 -4.867 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.220 -0.205 -3.946 1.00 0.00 H new ATOM 136 N VAL A 9 -9.748 -2.591 -1.323 1.00 0.00 N ATOM 137 CA VAL A 9 -9.049 -2.372 -0.068 1.00 0.00 C ATOM 138 C VAL A 9 -8.037 -3.490 0.139 1.00 0.00 C ATOM 139 O VAL A 9 -6.889 -3.244 0.500 1.00 0.00 O ATOM 140 CB VAL A 9 -10.025 -2.310 1.137 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.271 -2.340 2.459 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.887 -1.060 1.066 1.00 0.00 C ATOM 0 H VAL A 9 -10.754 -2.724 -1.225 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.542 -1.409 -0.124 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.667 -3.189 1.085 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.982 -2.295 3.284 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.693 -3.262 2.527 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.598 -1.485 2.513 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.564 -1.036 1.920 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.249 -0.176 1.084 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.467 -1.070 0.143 1.00 0.00 H new ATOM 152 N ALA A 10 -8.467 -4.717 -0.128 1.00 0.00 N ATOM 153 CA ALA A 10 -7.599 -5.880 0.003 1.00 0.00 C ATOM 154 C ALA A 10 -6.462 -5.825 -1.011 1.00 0.00 C ATOM 155 O ALA A 10 -5.372 -6.339 -0.764 1.00 0.00 O ATOM 156 CB ALA A 10 -8.397 -7.165 -0.163 1.00 0.00 C ATOM 0 H ALA A 10 -9.415 -4.932 -0.438 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.166 -5.868 1.003 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.731 -8.022 -0.062 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.171 -7.214 0.603 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.861 -7.180 -1.149 1.00 0.00 H new ATOM 162 N GLN A 11 -6.722 -5.176 -2.143 1.00 0.00 N ATOM 163 CA GLN A 11 -5.727 -5.026 -3.192 1.00 0.00 C ATOM 164 C GLN A 11 -4.596 -4.156 -2.679 1.00 0.00 C ATOM 165 O GLN A 11 -3.420 -4.517 -2.749 1.00 0.00 O ATOM 166 CB GLN A 11 -6.350 -4.372 -4.430 1.00 0.00 C ATOM 167 CG GLN A 11 -5.430 -4.372 -5.640 1.00 0.00 C ATOM 168 CD GLN A 11 -4.993 -5.767 -6.039 1.00 0.00 C ATOM 169 OE1 GLN A 11 -5.814 -6.600 -6.413 1.00 0.00 O ATOM 170 NE2 GLN A 11 -3.700 -6.033 -5.955 1.00 0.00 N ATOM 0 H GLN A 11 -7.621 -4.744 -2.355 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.348 -6.010 -3.469 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.272 -4.896 -4.684 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.623 -3.344 -4.190 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.940 -3.901 -6.480 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.549 -3.768 -5.422 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.051 -5.313 -5.639 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.352 -6.959 -6.206 1.00 0.00 H new ATOM 179 N ALA A 12 -4.982 -3.005 -2.156 1.00 0.00 N ATOM 180 CA ALA A 12 -4.037 -2.051 -1.614 1.00 0.00 C ATOM 181 C ALA A 12 -3.352 -2.595 -0.371 1.00 0.00 C ATOM 182 O ALA A 12 -2.143 -2.451 -0.220 1.00 0.00 O ATOM 183 CB ALA A 12 -4.730 -0.739 -1.306 1.00 0.00 C ATOM 0 H ALA A 12 -5.956 -2.709 -2.096 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.269 -1.875 -2.367 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.007 -0.032 -0.899 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.161 -0.332 -2.221 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.522 -0.908 -0.576 1.00 0.00 H new ATOM 189 N GLU A 13 -4.129 -3.216 0.511 1.00 0.00 N ATOM 190 CA GLU A 13 -3.605 -3.787 1.748 1.00 0.00 C ATOM 191 C GLU A 13 -2.516 -4.817 1.476 1.00 0.00 C ATOM 192 O GLU A 13 -1.520 -4.874 2.195 1.00 0.00 O ATOM 193 CB GLU A 13 -4.742 -4.418 2.551 1.00 0.00 C ATOM 194 CG GLU A 13 -5.553 -3.416 3.354 1.00 0.00 C ATOM 195 CD GLU A 13 -4.937 -3.113 4.702 1.00 0.00 C ATOM 196 OE1 GLU A 13 -3.740 -2.765 4.757 1.00 0.00 O ATOM 197 OE2 GLU A 13 -5.652 -3.222 5.720 1.00 0.00 O ATOM 0 H GLU A 13 -5.134 -3.337 0.390 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.156 -2.980 2.327 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.407 -4.946 1.868 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.326 -5.162 3.230 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.646 -2.491 2.785 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.561 -3.804 3.499 1.00 0.00 H new ATOM 204 N ALA A 14 -2.700 -5.622 0.436 1.00 0.00 N ATOM 205 CA ALA A 14 -1.716 -6.637 0.082 1.00 0.00 C ATOM 206 C ALA A 14 -0.399 -5.984 -0.308 1.00 0.00 C ATOM 207 O ALA A 14 0.662 -6.337 0.215 1.00 0.00 O ATOM 208 CB ALA A 14 -2.230 -7.512 -1.049 1.00 0.00 C ATOM 0 H ALA A 14 -3.517 -5.592 -0.174 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.546 -7.269 0.953 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.480 -8.263 -1.298 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.150 -8.007 -0.737 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.429 -6.895 -1.925 1.00 0.00 H new ATOM 214 N GLU A 15 -0.476 -5.008 -1.207 1.00 0.00 N ATOM 215 CA GLU A 15 0.710 -4.287 -1.641 1.00 0.00 C ATOM 216 C GLU A 15 1.318 -3.562 -0.459 1.00 0.00 C ATOM 217 O GLU A 15 2.501 -3.695 -0.183 1.00 0.00 O ATOM 218 CB GLU A 15 0.379 -3.258 -2.719 1.00 0.00 C ATOM 219 CG GLU A 15 -0.230 -3.832 -3.976 1.00 0.00 C ATOM 220 CD GLU A 15 -0.724 -2.737 -4.897 1.00 0.00 C ATOM 221 OE1 GLU A 15 -1.509 -1.883 -4.437 1.00 0.00 O ATOM 222 OE2 GLU A 15 -0.325 -2.712 -6.078 1.00 0.00 O ATOM 0 H GLU A 15 -1.344 -4.701 -1.646 1.00 0.00 H new ATOM 0 HA GLU A 15 1.409 -5.015 -2.054 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.309 -2.523 -2.301 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.292 -2.725 -2.985 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.510 -4.441 -4.496 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.058 -4.491 -3.714 1.00 0.00 H new ATOM 229 N ASN A 16 0.478 -2.793 0.226 1.00 0.00 N ATOM 230 CA ASN A 16 0.885 -2.008 1.387 1.00 0.00 C ATOM 231 C ASN A 16 1.670 -2.858 2.381 1.00 0.00 C ATOM 232 O ASN A 16 2.733 -2.454 2.855 1.00 0.00 O ATOM 233 CB ASN A 16 -0.356 -1.421 2.065 1.00 0.00 C ATOM 234 CG ASN A 16 -0.041 -0.266 2.997 1.00 0.00 C ATOM 235 OD1 ASN A 16 0.666 -0.422 3.989 1.00 0.00 O ATOM 236 ND2 ASN A 16 -0.579 0.905 2.684 1.00 0.00 N ATOM 0 H ASN A 16 -0.510 -2.696 -0.010 1.00 0.00 H new ATOM 0 HA ASN A 16 1.536 -1.202 1.048 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.053 -1.081 1.299 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.859 -2.207 2.628 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.411 1.718 3.277 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.161 0.993 1.851 1.00 0.00 H new ATOM 243 N TYR A 17 1.143 -4.042 2.673 1.00 0.00 N ATOM 244 CA TYR A 17 1.780 -4.974 3.596 1.00 0.00 C ATOM 245 C TYR A 17 3.205 -5.296 3.156 1.00 0.00 C ATOM 246 O TYR A 17 4.117 -5.397 3.980 1.00 0.00 O ATOM 247 CB TYR A 17 0.966 -6.268 3.667 1.00 0.00 C ATOM 248 CG TYR A 17 1.492 -7.275 4.666 1.00 0.00 C ATOM 249 CD1 TYR A 17 1.515 -6.990 6.026 1.00 0.00 C ATOM 250 CD2 TYR A 17 1.969 -8.515 4.249 1.00 0.00 C ATOM 251 CE1 TYR A 17 1.996 -7.910 6.938 1.00 0.00 C ATOM 252 CE2 TYR A 17 2.451 -9.438 5.157 1.00 0.00 C ATOM 253 CZ TYR A 17 2.461 -9.131 6.499 1.00 0.00 C ATOM 254 OH TYR A 17 2.940 -10.046 7.405 1.00 0.00 O ATOM 0 H TYR A 17 0.266 -4.382 2.278 1.00 0.00 H new ATOM 0 HA TYR A 17 1.819 -4.505 4.579 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.065 -6.023 3.923 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.948 -6.728 2.679 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.151 -6.035 6.375 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.962 -8.760 3.197 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.008 -7.673 7.992 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.818 -10.395 4.816 1.00 0.00 H new ATOM 0 HH TYR A 17 3.228 -10.855 6.932 1.00 0.00 H new ATOM 264 N GLN A 18 3.385 -5.466 1.853 1.00 0.00 N ATOM 265 CA GLN A 18 4.691 -5.788 1.302 1.00 0.00 C ATOM 266 C GLN A 18 5.545 -4.538 1.099 1.00 0.00 C ATOM 267 O GLN A 18 6.768 -4.609 1.166 1.00 0.00 O ATOM 268 CB GLN A 18 4.535 -6.554 -0.012 1.00 0.00 C ATOM 269 CG GLN A 18 3.886 -7.916 0.162 1.00 0.00 C ATOM 270 CD GLN A 18 3.973 -8.767 -1.085 1.00 0.00 C ATOM 271 OE1 GLN A 18 3.450 -8.403 -2.140 1.00 0.00 O ATOM 272 NE2 GLN A 18 4.640 -9.904 -0.976 1.00 0.00 N ATOM 0 H GLN A 18 2.642 -5.386 1.159 1.00 0.00 H new ATOM 0 HA GLN A 18 5.209 -6.421 2.022 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.937 -5.959 -0.703 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.516 -6.682 -0.469 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.366 -8.440 0.989 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.839 -7.783 0.434 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.057 -10.167 -0.083 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.737 -10.518 -1.785 1.00 0.00 H new ATOM 281 N LEU A 19 4.907 -3.397 0.860 1.00 0.00 N ATOM 282 CA LEU A 19 5.633 -2.144 0.659 1.00 0.00 C ATOM 283 C LEU A 19 6.326 -1.738 1.949 1.00 0.00 C ATOM 284 O LEU A 19 7.530 -1.493 1.968 1.00 0.00 O ATOM 285 CB LEU A 19 4.698 -1.013 0.216 1.00 0.00 C ATOM 286 CG LEU A 19 3.810 -1.299 -0.999 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.066 -0.045 -1.413 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.611 -1.848 -2.167 1.00 0.00 C ATOM 0 H LEU A 19 3.892 -3.312 0.801 1.00 0.00 H new ATOM 0 HA LEU A 19 6.368 -2.311 -0.129 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.054 -0.754 1.056 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.305 -0.135 -0.004 1.00 0.00 H new ATOM 0 HG LEU A 19 3.089 -2.063 -0.708 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.439 -0.263 -2.278 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.441 0.296 -0.588 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.783 0.735 -1.672 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.944 -2.037 -3.008 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.369 -1.122 -2.461 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.095 -2.779 -1.871 1.00 0.00 H new ATOM 300 N GLU A 20 5.556 -1.685 3.027 1.00 0.00 N ATOM 301 CA GLU A 20 6.081 -1.320 4.334 1.00 0.00 C ATOM 302 C GLU A 20 7.142 -2.320 4.774 1.00 0.00 C ATOM 303 O GLU A 20 8.155 -1.951 5.374 1.00 0.00 O ATOM 304 CB GLU A 20 4.940 -1.272 5.350 1.00 0.00 C ATOM 305 CG GLU A 20 3.850 -0.278 4.983 1.00 0.00 C ATOM 306 CD GLU A 20 4.242 1.162 5.246 1.00 0.00 C ATOM 307 OE1 GLU A 20 5.325 1.596 4.804 1.00 0.00 O ATOM 308 OE2 GLU A 20 3.458 1.878 5.895 1.00 0.00 O ATOM 0 H GLU A 20 4.557 -1.892 3.020 1.00 0.00 H new ATOM 0 HA GLU A 20 6.543 -0.335 4.272 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.501 -2.266 5.440 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.344 -1.012 6.328 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.602 -0.393 3.928 1.00 0.00 H new ATOM 0 HG3 GLU A 20 2.949 -0.512 5.549 1.00 0.00 H new ATOM 315 N GLN A 21 6.908 -3.586 4.451 1.00 0.00 N ATOM 316 CA GLN A 21 7.838 -4.651 4.791 1.00 0.00 C ATOM 317 C GLN A 21 9.148 -4.460 4.029 1.00 0.00 C ATOM 318 O GLN A 21 10.238 -4.587 4.593 1.00 0.00 O ATOM 319 CB GLN A 21 7.215 -6.005 4.446 1.00 0.00 C ATOM 320 CG GLN A 21 7.985 -7.195 4.984 1.00 0.00 C ATOM 321 CD GLN A 21 7.337 -8.516 4.621 1.00 0.00 C ATOM 322 OE1 GLN A 21 7.208 -8.860 3.446 1.00 0.00 O ATOM 323 NE2 GLN A 21 6.908 -9.259 5.627 1.00 0.00 N ATOM 0 H GLN A 21 6.076 -3.900 3.951 1.00 0.00 H new ATOM 0 HA GLN A 21 8.049 -4.620 5.860 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.199 -6.036 4.838 1.00 0.00 H new ATOM 0 HB3 GLN A 21 7.141 -6.093 3.362 1.00 0.00 H new ATOM 0 HG2 GLN A 21 9.002 -7.173 4.593 1.00 0.00 H new ATOM 0 HG3 GLN A 21 8.059 -7.116 6.069 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.034 -8.939 6.587 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.451 -10.152 5.443 1.00 0.00 H new ATOM 332 N GLU A 22 9.021 -4.139 2.746 1.00 0.00 N ATOM 333 CA GLU A 22 10.166 -3.912 1.878 1.00 0.00 C ATOM 334 C GLU A 22 10.927 -2.667 2.321 1.00 0.00 C ATOM 335 O GLU A 22 12.154 -2.681 2.404 1.00 0.00 O ATOM 336 CB GLU A 22 9.694 -3.758 0.433 1.00 0.00 C ATOM 337 CG GLU A 22 10.775 -4.011 -0.602 1.00 0.00 C ATOM 338 CD GLU A 22 11.297 -5.432 -0.561 1.00 0.00 C ATOM 339 OE1 GLU A 22 10.481 -6.375 -0.640 1.00 0.00 O ATOM 340 OE2 GLU A 22 12.524 -5.619 -0.454 1.00 0.00 O ATOM 0 H GLU A 22 8.120 -4.029 2.280 1.00 0.00 H new ATOM 0 HA GLU A 22 10.837 -4.768 1.944 1.00 0.00 H new ATOM 0 HB2 GLU A 22 8.868 -4.447 0.256 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.303 -2.750 0.295 1.00 0.00 H new ATOM 0 HG2 GLU A 22 10.378 -3.802 -1.595 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.601 -3.319 -0.436 1.00 0.00 H new ATOM 347 N VAL A 23 10.188 -1.596 2.623 1.00 0.00 N ATOM 348 CA VAL A 23 10.795 -0.348 3.075 1.00 0.00 C ATOM 349 C VAL A 23 11.626 -0.590 4.327 1.00 0.00 C ATOM 350 O VAL A 23 12.767 -0.138 4.415 1.00 0.00 O ATOM 351 CB VAL A 23 9.736 0.748 3.348 1.00 0.00 C ATOM 352 CG1 VAL A 23 10.346 1.926 4.097 1.00 0.00 C ATOM 353 CG2 VAL A 23 9.116 1.229 2.044 1.00 0.00 C ATOM 0 H VAL A 23 9.170 -1.571 2.562 1.00 0.00 H new ATOM 0 HA VAL A 23 11.440 0.009 2.272 1.00 0.00 H new ATOM 0 HB VAL A 23 8.957 0.309 3.971 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.580 2.680 4.275 1.00 0.00 H new ATOM 0 HG12 VAL A 23 10.746 1.583 5.051 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.150 2.359 3.501 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.374 1.999 2.256 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.894 1.642 1.402 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.635 0.391 1.539 1.00 0.00 H new ATOM 363 N ALA A 24 11.065 -1.327 5.283 1.00 0.00 N ATOM 364 CA ALA A 24 11.779 -1.640 6.514 1.00 0.00 C ATOM 365 C ALA A 24 13.078 -2.370 6.204 1.00 0.00 C ATOM 366 O ALA A 24 14.140 -2.020 6.724 1.00 0.00 O ATOM 367 CB ALA A 24 10.922 -2.495 7.431 1.00 0.00 C ATOM 0 H ALA A 24 10.124 -1.716 5.228 1.00 0.00 H new ATOM 0 HA ALA A 24 12.007 -0.701 7.018 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.475 -2.717 8.344 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.008 -1.956 7.682 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.667 -3.427 6.926 1.00 0.00 H new ATOM 373 N GLN A 25 12.976 -3.379 5.349 1.00 0.00 N ATOM 374 CA GLN A 25 14.124 -4.180 4.939 1.00 0.00 C ATOM 375 C GLN A 25 15.195 -3.302 4.311 1.00 0.00 C ATOM 376 O GLN A 25 16.359 -3.369 4.691 1.00 0.00 O ATOM 377 CB GLN A 25 13.673 -5.252 3.941 1.00 0.00 C ATOM 378 CG GLN A 25 14.732 -6.293 3.610 1.00 0.00 C ATOM 379 CD GLN A 25 14.268 -7.264 2.539 1.00 0.00 C ATOM 380 OE1 GLN A 25 13.169 -7.818 2.621 1.00 0.00 O ATOM 381 NE2 GLN A 25 15.103 -7.494 1.541 1.00 0.00 N ATOM 0 H GLN A 25 12.096 -3.666 4.920 1.00 0.00 H new ATOM 0 HA GLN A 25 14.548 -4.661 5.820 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.797 -5.759 4.344 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.362 -4.763 3.018 1.00 0.00 H new ATOM 0 HG2 GLN A 25 15.640 -5.791 3.274 1.00 0.00 H new ATOM 0 HG3 GLN A 25 14.989 -6.847 4.513 1.00 0.00 H new ATOM 0 HE21 GLN A 25 16.003 -7.016 1.509 1.00 0.00 H new ATOM 0 HE22 GLN A 25 14.847 -8.150 0.803 1.00 0.00 H new ATOM 390 N LEU A 26 14.792 -2.489 3.350 1.00 0.00 N ATOM 391 CA LEU A 26 15.711 -1.606 2.648 1.00 0.00 C ATOM 392 C LEU A 26 16.313 -0.546 3.571 1.00 0.00 C ATOM 393 O LEU A 26 17.523 -0.332 3.551 1.00 0.00 O ATOM 394 CB LEU A 26 14.992 -0.971 1.464 1.00 0.00 C ATOM 395 CG LEU A 26 14.476 -1.984 0.438 1.00 0.00 C ATOM 396 CD1 LEU A 26 13.595 -1.320 -0.607 1.00 0.00 C ATOM 397 CD2 LEU A 26 15.643 -2.691 -0.227 1.00 0.00 C ATOM 0 H LEU A 26 13.824 -2.421 3.035 1.00 0.00 H new ATOM 0 HA LEU A 26 16.549 -2.200 2.283 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.152 -0.383 1.834 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.672 -0.279 0.967 1.00 0.00 H new ATOM 0 HG LEU A 26 13.866 -2.717 0.966 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.247 -2.069 -1.318 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.737 -0.857 -0.119 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.168 -0.557 -1.134 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.266 -3.409 -0.955 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.272 -1.958 -0.732 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.230 -3.214 0.528 1.00 0.00 H new ATOM 409 N GLU A 27 15.483 0.100 4.389 1.00 0.00 N ATOM 410 CA GLU A 27 15.972 1.117 5.327 1.00 0.00 C ATOM 411 C GLU A 27 16.984 0.502 6.286 1.00 0.00 C ATOM 412 O GLU A 27 17.994 1.117 6.628 1.00 0.00 O ATOM 413 CB GLU A 27 14.816 1.712 6.136 1.00 0.00 C ATOM 414 CG GLU A 27 13.925 2.670 5.362 1.00 0.00 C ATOM 415 CD GLU A 27 14.569 4.025 5.128 1.00 0.00 C ATOM 416 OE1 GLU A 27 15.771 4.182 5.417 1.00 0.00 O ATOM 417 OE2 GLU A 27 13.869 4.945 4.648 1.00 0.00 O ATOM 0 H GLU A 27 14.476 -0.059 4.424 1.00 0.00 H new ATOM 0 HA GLU A 27 16.446 1.909 4.747 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.202 0.897 6.520 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.227 2.236 6.999 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.671 2.224 4.400 1.00 0.00 H new ATOM 0 HG3 GLU A 27 12.991 2.808 5.906 1.00 0.00 H new ATOM 424 N HIS A 28 16.701 -0.724 6.701 1.00 0.00 N ATOM 425 CA HIS A 28 17.568 -1.458 7.609 1.00 0.00 C ATOM 426 C HIS A 28 18.875 -1.819 6.905 1.00 0.00 C ATOM 427 O HIS A 28 19.952 -1.759 7.502 1.00 0.00 O ATOM 428 CB HIS A 28 16.832 -2.709 8.102 1.00 0.00 C ATOM 429 CG HIS A 28 17.601 -3.573 9.052 1.00 0.00 C ATOM 430 ND1 HIS A 28 18.225 -3.114 10.193 1.00 0.00 N ATOM 431 CD2 HIS A 28 17.803 -4.909 9.025 1.00 0.00 C ATOM 432 CE1 HIS A 28 18.778 -4.167 10.808 1.00 0.00 C ATOM 433 NE2 HIS A 28 18.548 -5.284 10.140 1.00 0.00 N ATOM 0 H HIS A 28 15.866 -1.236 6.418 1.00 0.00 H new ATOM 0 HA HIS A 28 17.817 -0.840 8.471 1.00 0.00 H new ATOM 0 HB2 HIS A 28 15.907 -2.398 8.588 1.00 0.00 H new ATOM 0 HB3 HIS A 28 16.552 -3.310 7.237 1.00 0.00 H new ATOM 0 HD2 HIS A 28 17.443 -5.580 8.259 1.00 0.00 H new ATOM 0 HE1 HIS A 28 19.339 -4.111 11.729 1.00 0.00 H new ATOM 0 HE2 HIS A 28 18.853 -6.225 10.389 1.00 0.00 H new ATOM 441 N GLU A 29 18.772 -2.161 5.624 1.00 0.00 N ATOM 442 CA GLU A 29 19.941 -2.498 4.822 1.00 0.00 C ATOM 443 C GLU A 29 20.793 -1.253 4.607 1.00 0.00 C ATOM 444 O GLU A 29 22.023 -1.308 4.627 1.00 0.00 O ATOM 445 CB GLU A 29 19.519 -3.083 3.471 1.00 0.00 C ATOM 446 CG GLU A 29 18.889 -4.463 3.567 1.00 0.00 C ATOM 447 CD GLU A 29 19.863 -5.507 4.071 1.00 0.00 C ATOM 448 OE1 GLU A 29 20.900 -5.729 3.406 1.00 0.00 O ATOM 449 OE2 GLU A 29 19.603 -6.106 5.131 1.00 0.00 O ATOM 0 H GLU A 29 17.887 -2.212 5.119 1.00 0.00 H new ATOM 0 HA GLU A 29 20.525 -3.248 5.355 1.00 0.00 H new ATOM 0 HB2 GLU A 29 18.811 -2.403 2.997 1.00 0.00 H new ATOM 0 HB3 GLU A 29 20.392 -3.137 2.821 1.00 0.00 H new ATOM 0 HG2 GLU A 29 18.028 -4.421 4.234 1.00 0.00 H new ATOM 0 HG3 GLU A 29 18.518 -4.759 2.586 1.00 0.00 H new ATOM 456 N CYS A 30 20.115 -0.132 4.416 1.00 0.00 N ATOM 457 CA CYS A 30 20.771 1.152 4.208 1.00 0.00 C ATOM 458 C CYS A 30 21.472 1.607 5.479 1.00 0.00 C ATOM 459 O CYS A 30 22.503 2.282 5.425 1.00 0.00 O ATOM 460 CB CYS A 30 19.750 2.203 3.757 1.00 0.00 C ATOM 461 SG CYS A 30 19.321 2.114 1.986 1.00 0.00 S ATOM 0 H CYS A 30 19.096 -0.085 4.401 1.00 0.00 H new ATOM 0 HA CYS A 30 21.521 1.034 3.426 1.00 0.00 H new ATOM 0 HB2 CYS A 30 18.840 2.087 4.346 1.00 0.00 H new ATOM 0 HB3 CYS A 30 20.146 3.195 3.974 1.00 0.00 H new ATOM 466 N GLY A 31 20.909 1.229 6.620 1.00 0.00 N ATOM 467 CA GLY A 31 21.489 1.598 7.892 1.00 0.00 C ATOM 468 C GLY A 31 22.743 0.805 8.200 1.00 0.00 C ATOM 469 O GLY A 31 23.634 1.285 8.899 1.00 0.00 O ATOM 0 H GLY A 31 20.057 0.671 6.684 1.00 0.00 H new ATOM 0 HA2 GLY A 31 21.726 2.662 7.887 1.00 0.00 H new ATOM 0 HA3 GLY A 31 20.757 1.439 8.683 1.00 0.00 H new HETATM 473 N NH2 A 32 22.825 -0.408 7.673 1.00 0.00 N TER 476 NH2 A 32 HETATM 477 C ACE B 0 -18.410 -1.085 5.767 1.00 0.00 C HETATM 478 O ACE B 0 -18.746 -1.839 4.853 1.00 0.00 O HETATM 479 CH3 ACE B 0 -17.433 -1.548 6.842 1.00 0.00 C HETATM 0 H1 ACE B 0 -16.552 -0.906 6.834 1.00 0.00 H new HETATM 0 H2 ACE B 0 -17.914 -1.493 7.819 1.00 0.00 H new HETATM 0 H3 ACE B 0 -17.134 -2.577 6.643 1.00 0.00 H new ATOM 483 N GLU B 1 -18.862 0.158 5.883 1.00 0.00 N ATOM 484 CA GLU B 1 -19.801 0.723 4.922 1.00 0.00 C ATOM 485 C GLU B 1 -19.091 1.201 3.664 1.00 0.00 C ATOM 486 O GLU B 1 -17.862 1.303 3.629 1.00 0.00 O ATOM 487 CB GLU B 1 -20.608 1.879 5.536 1.00 0.00 C ATOM 488 CG GLU B 1 -19.799 2.809 6.424 1.00 0.00 C ATOM 489 CD GLU B 1 -19.678 2.301 7.845 1.00 0.00 C ATOM 490 OE1 GLU B 1 -20.666 2.399 8.598 1.00 0.00 O ATOM 491 OE2 GLU B 1 -18.602 1.784 8.207 1.00 0.00 O ATOM 0 H GLU B 1 -18.593 0.794 6.634 1.00 0.00 H new ATOM 0 HA GLU B 1 -20.491 -0.076 4.649 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -21.054 2.463 4.730 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -21.429 1.463 6.120 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -18.802 2.933 6.001 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -20.266 3.794 6.433 1.00 0.00 H new ATOM 498 N VAL B 2 -19.882 1.496 2.644 1.00 0.00 N ATOM 499 CA VAL B 2 -19.373 1.977 1.365 1.00 0.00 C ATOM 500 C VAL B 2 -18.445 3.170 1.557 1.00 0.00 C ATOM 501 O VAL B 2 -17.288 3.146 1.140 1.00 0.00 O ATOM 502 CB VAL B 2 -20.532 2.384 0.423 1.00 0.00 C ATOM 503 CG1 VAL B 2 -20.013 3.121 -0.805 1.00 0.00 C ATOM 504 CG2 VAL B 2 -21.341 1.164 0.013 1.00 0.00 C ATOM 0 H VAL B 2 -20.898 1.409 2.678 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.814 1.158 0.913 1.00 0.00 H new ATOM 0 HB VAL B 2 -21.184 3.065 0.970 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.851 3.393 -1.447 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.487 4.023 -0.493 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -19.329 2.475 -1.355 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -22.151 1.470 -0.649 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.695 0.457 -0.507 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.758 0.689 0.901 1.00 0.00 H new ATOM 514 N GLN B 3 -18.960 4.208 2.200 1.00 0.00 N ATOM 515 CA GLN B 3 -18.189 5.415 2.449 1.00 0.00 C ATOM 516 C GLN B 3 -16.969 5.117 3.316 1.00 0.00 C ATOM 517 O GLN B 3 -15.941 5.788 3.214 1.00 0.00 O ATOM 518 CB GLN B 3 -19.073 6.462 3.120 1.00 0.00 C ATOM 519 CG GLN B 3 -18.482 7.860 3.103 1.00 0.00 C ATOM 520 CD GLN B 3 -18.257 8.381 1.696 1.00 0.00 C ATOM 521 OE1 GLN B 3 -17.364 7.927 0.980 1.00 0.00 O ATOM 522 NE2 GLN B 3 -19.082 9.325 1.286 1.00 0.00 N ATOM 0 H GLN B 3 -19.914 4.237 2.560 1.00 0.00 H new ATOM 0 HA GLN B 3 -17.835 5.802 1.494 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -20.042 6.480 2.621 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -19.252 6.165 4.153 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -19.148 8.539 3.636 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -17.534 7.856 3.641 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -19.809 9.674 1.911 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -18.993 9.706 0.344 1.00 0.00 H new ATOM 531 N ALA B 4 -17.082 4.100 4.156 1.00 0.00 N ATOM 532 CA ALA B 4 -15.982 3.710 5.022 1.00 0.00 C ATOM 533 C ALA B 4 -14.841 3.123 4.204 1.00 0.00 C ATOM 534 O ALA B 4 -13.672 3.456 4.410 1.00 0.00 O ATOM 535 CB ALA B 4 -16.452 2.707 6.059 1.00 0.00 C ATOM 0 H ALA B 4 -17.923 3.531 4.256 1.00 0.00 H new ATOM 0 HA ALA B 4 -15.620 4.600 5.537 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -15.615 2.426 6.699 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -17.239 3.153 6.666 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -16.839 1.820 5.558 1.00 0.00 H new ATOM 541 N LEU B 5 -15.195 2.244 3.279 1.00 0.00 N ATOM 542 CA LEU B 5 -14.218 1.589 2.427 1.00 0.00 C ATOM 543 C LEU B 5 -13.642 2.545 1.392 1.00 0.00 C ATOM 544 O LEU B 5 -12.467 2.450 1.058 1.00 0.00 O ATOM 545 CB LEU B 5 -14.842 0.375 1.747 1.00 0.00 C ATOM 546 CG LEU B 5 -15.291 -0.735 2.701 1.00 0.00 C ATOM 547 CD1 LEU B 5 -15.902 -1.886 1.928 1.00 0.00 C ATOM 548 CD2 LEU B 5 -14.122 -1.228 3.539 1.00 0.00 C ATOM 0 H LEU B 5 -16.160 1.967 3.100 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.394 1.258 3.059 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.703 0.705 1.165 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.121 -0.040 1.043 1.00 0.00 H new ATOM 0 HG LEU B 5 -16.047 -0.323 3.369 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.215 -2.665 2.623 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -16.767 -1.530 1.368 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.164 -2.292 1.236 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -14.462 -2.016 4.210 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.344 -1.620 2.884 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -13.720 -0.401 4.125 1.00 0.00 H new ATOM 560 N LYS B 6 -14.456 3.471 0.891 1.00 0.00 N ATOM 561 CA LYS B 6 -13.982 4.438 -0.099 1.00 0.00 C ATOM 562 C LYS B 6 -12.812 5.234 0.465 1.00 0.00 C ATOM 563 O LYS B 6 -11.781 5.395 -0.193 1.00 0.00 O ATOM 564 CB LYS B 6 -15.107 5.384 -0.520 1.00 0.00 C ATOM 565 CG LYS B 6 -16.233 4.692 -1.272 1.00 0.00 C ATOM 566 CD LYS B 6 -17.386 5.642 -1.557 1.00 0.00 C ATOM 567 CE LYS B 6 -16.973 6.757 -2.504 1.00 0.00 C ATOM 568 NZ LYS B 6 -18.078 7.723 -2.743 1.00 0.00 N ATOM 0 H LYS B 6 -15.437 3.573 1.150 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.649 3.890 -0.980 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.516 5.866 0.368 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -14.692 6.172 -1.148 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.851 4.291 -2.211 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.595 3.846 -0.688 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -18.218 5.086 -1.990 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -17.743 6.072 -0.621 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -16.114 7.284 -2.090 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -16.656 6.327 -3.454 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -17.754 8.467 -3.394 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -18.890 7.225 -3.162 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -18.364 8.153 -1.840 1.00 0.00 H new ATOM 582 N LYS B 7 -12.961 5.704 1.700 1.00 0.00 N ATOM 583 CA LYS B 7 -11.898 6.454 2.352 1.00 0.00 C ATOM 584 C LYS B 7 -10.715 5.540 2.637 1.00 0.00 C ATOM 585 O LYS B 7 -9.564 5.968 2.580 1.00 0.00 O ATOM 586 CB LYS B 7 -12.395 7.121 3.637 1.00 0.00 C ATOM 587 CG LYS B 7 -13.007 8.498 3.410 1.00 0.00 C ATOM 588 CD LYS B 7 -14.296 8.427 2.603 1.00 0.00 C ATOM 589 CE LYS B 7 -14.711 9.793 2.083 1.00 0.00 C ATOM 590 NZ LYS B 7 -14.824 10.800 3.171 1.00 0.00 N ATOM 0 H LYS B 7 -13.802 5.579 2.264 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.574 7.247 1.678 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -13.136 6.476 4.108 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -11.563 7.213 4.335 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -13.208 8.968 4.373 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -12.289 9.132 2.890 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -14.163 7.744 1.764 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -15.092 8.017 3.225 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -13.983 10.136 1.348 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -15.668 9.708 1.569 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -15.238 11.676 2.792 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -15.434 10.428 3.927 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -13.879 11.002 3.556 1.00 0.00 H new ATOM 604 N ARG B 8 -11.007 4.269 2.898 1.00 0.00 N ATOM 605 CA ARG B 8 -9.967 3.281 3.145 1.00 0.00 C ATOM 606 C ARG B 8 -9.143 3.100 1.874 1.00 0.00 C ATOM 607 O ARG B 8 -7.915 3.031 1.915 1.00 0.00 O ATOM 608 CB ARG B 8 -10.589 1.945 3.563 1.00 0.00 C ATOM 609 CG ARG B 8 -9.570 0.859 3.878 1.00 0.00 C ATOM 610 CD ARG B 8 -8.747 1.211 5.102 1.00 0.00 C ATOM 611 NE ARG B 8 -7.747 0.192 5.425 1.00 0.00 N ATOM 612 CZ ARG B 8 -6.708 0.407 6.234 1.00 0.00 C ATOM 613 NH1 ARG B 8 -6.511 1.611 6.764 1.00 0.00 N ATOM 614 NH2 ARG B 8 -5.863 -0.576 6.512 1.00 0.00 N ATOM 0 H ARG B 8 -11.957 3.901 2.943 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.324 3.627 3.954 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -11.216 2.106 4.440 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.243 1.595 2.764 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -10.084 -0.088 4.043 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -8.910 0.718 3.022 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.247 2.165 4.936 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.412 1.344 5.955 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.850 -0.733 5.009 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.155 2.373 6.552 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -5.716 1.772 7.382 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -6.006 -1.501 6.107 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -5.070 -0.407 7.131 1.00 0.00 H new ATOM 628 N VAL B 9 -9.842 3.047 0.747 1.00 0.00 N ATOM 629 CA VAL B 9 -9.216 2.898 -0.554 1.00 0.00 C ATOM 630 C VAL B 9 -8.276 4.066 -0.834 1.00 0.00 C ATOM 631 O VAL B 9 -7.116 3.867 -1.191 1.00 0.00 O ATOM 632 CB VAL B 9 -10.280 2.810 -1.674 1.00 0.00 C ATOM 633 CG1 VAL B 9 -9.642 2.882 -3.051 1.00 0.00 C ATOM 634 CG2 VAL B 9 -11.090 1.531 -1.539 1.00 0.00 C ATOM 0 H VAL B 9 -10.860 3.106 0.713 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.642 1.971 -0.541 1.00 0.00 H new ATOM 0 HB VAL B 9 -10.947 3.665 -1.565 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -10.417 2.817 -3.815 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -9.107 3.826 -3.155 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -8.943 2.054 -3.172 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -11.834 1.486 -2.335 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.426 0.670 -1.613 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.592 1.519 -0.572 1.00 0.00 H new ATOM 644 N GLN B 10 -8.784 5.281 -0.670 1.00 0.00 N ATOM 645 CA GLN B 10 -7.989 6.477 -0.914 1.00 0.00 C ATOM 646 C GLN B 10 -6.808 6.572 0.048 1.00 0.00 C ATOM 647 O GLN B 10 -5.716 6.971 -0.349 1.00 0.00 O ATOM 648 CB GLN B 10 -8.857 7.730 -0.809 1.00 0.00 C ATOM 649 CG GLN B 10 -10.052 7.710 -1.744 1.00 0.00 C ATOM 650 CD GLN B 10 -9.666 7.371 -3.172 1.00 0.00 C ATOM 651 OE1 GLN B 10 -8.837 8.044 -3.786 1.00 0.00 O ATOM 652 NE2 GLN B 10 -10.275 6.329 -3.716 1.00 0.00 N ATOM 0 H GLN B 10 -9.741 5.464 -0.370 1.00 0.00 H new ATOM 0 HA GLN B 10 -7.592 6.405 -1.926 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -9.209 7.835 0.217 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -8.247 8.606 -1.028 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -10.779 6.981 -1.385 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -10.541 8.684 -1.725 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -10.956 5.796 -3.175 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -10.063 6.059 -4.676 1.00 0.00 H new ATOM 661 N ALA B 11 -7.027 6.197 1.308 1.00 0.00 N ATOM 662 CA ALA B 11 -5.971 6.242 2.316 1.00 0.00 C ATOM 663 C ALA B 11 -4.864 5.257 1.973 1.00 0.00 C ATOM 664 O ALA B 11 -3.679 5.595 2.018 1.00 0.00 O ATOM 665 CB ALA B 11 -6.539 5.948 3.698 1.00 0.00 C ATOM 0 H ALA B 11 -7.925 5.859 1.654 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.547 7.246 2.325 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.738 5.986 4.436 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -7.296 6.692 3.946 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.990 4.956 3.702 1.00 0.00 H new ATOM 671 N LEU B 12 -5.262 4.043 1.617 1.00 0.00 N ATOM 672 CA LEU B 12 -4.315 3.006 1.252 1.00 0.00 C ATOM 673 C LEU B 12 -3.539 3.401 0.009 1.00 0.00 C ATOM 674 O LEU B 12 -2.321 3.385 0.014 1.00 0.00 O ATOM 675 CB LEU B 12 -5.039 1.686 1.002 1.00 0.00 C ATOM 676 CG LEU B 12 -5.498 0.941 2.252 1.00 0.00 C ATOM 677 CD1 LEU B 12 -6.506 -0.137 1.889 1.00 0.00 C ATOM 678 CD2 LEU B 12 -4.298 0.321 2.946 1.00 0.00 C ATOM 0 H LEU B 12 -6.239 3.754 1.574 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.618 2.881 2.080 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -5.910 1.882 0.377 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -4.379 1.032 0.432 1.00 0.00 H new ATOM 0 HG LEU B 12 -5.979 1.648 2.928 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -6.823 -0.658 2.792 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -7.372 0.321 1.412 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.047 -0.848 1.202 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.628 -0.211 3.838 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -3.807 -0.378 2.269 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.596 1.105 3.230 1.00 0.00 H new ATOM 690 N LYS B 13 -4.252 3.760 -1.051 1.00 0.00 N ATOM 691 CA LYS B 13 -3.614 4.157 -2.307 1.00 0.00 C ATOM 692 C LYS B 13 -2.642 5.313 -2.094 1.00 0.00 C ATOM 693 O LYS B 13 -1.583 5.353 -2.713 1.00 0.00 O ATOM 694 CB LYS B 13 -4.668 4.540 -3.350 1.00 0.00 C ATOM 695 CG LYS B 13 -5.225 3.363 -4.151 1.00 0.00 C ATOM 696 CD LYS B 13 -5.656 2.210 -3.259 1.00 0.00 C ATOM 697 CE LYS B 13 -6.615 1.264 -3.970 1.00 0.00 C ATOM 698 NZ LYS B 13 -6.047 0.700 -5.222 1.00 0.00 N ATOM 0 H LYS B 13 -5.272 3.786 -1.070 1.00 0.00 H new ATOM 0 HA LYS B 13 -3.048 3.301 -2.675 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -5.493 5.043 -2.846 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -4.231 5.260 -4.042 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -6.076 3.700 -4.743 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -4.468 3.013 -4.853 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.776 1.656 -2.933 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -6.134 2.605 -2.363 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -6.879 0.448 -3.297 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -7.537 1.796 -4.203 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -6.588 -0.144 -5.499 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -6.102 1.411 -5.979 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -5.053 0.438 -5.065 1.00 0.00 H new ATOM 712 N ALA B 14 -2.992 6.237 -1.204 1.00 0.00 N ATOM 713 CA ALA B 14 -2.125 7.374 -0.908 1.00 0.00 C ATOM 714 C ALA B 14 -0.846 6.900 -0.227 1.00 0.00 C ATOM 715 O ALA B 14 0.255 7.361 -0.543 1.00 0.00 O ATOM 716 CB ALA B 14 -2.849 8.380 -0.029 1.00 0.00 C ATOM 0 H ALA B 14 -3.865 6.222 -0.677 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.861 7.862 -1.846 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.188 9.221 0.182 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.740 8.739 -0.545 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -3.139 7.903 0.907 1.00 0.00 H new ATOM 722 N ARG B 15 -1.000 5.956 0.696 1.00 0.00 N ATOM 723 CA ARG B 15 0.134 5.391 1.417 1.00 0.00 C ATOM 724 C ARG B 15 0.940 4.497 0.481 1.00 0.00 C ATOM 725 O ARG B 15 2.169 4.538 0.464 1.00 0.00 O ATOM 726 CB ARG B 15 -0.354 4.588 2.632 1.00 0.00 C ATOM 727 CG ARG B 15 0.764 3.916 3.413 1.00 0.00 C ATOM 728 CD ARG B 15 1.720 4.933 4.004 1.00 0.00 C ATOM 729 NE ARG B 15 2.896 4.299 4.591 1.00 0.00 N ATOM 730 CZ ARG B 15 3.936 4.973 5.073 1.00 0.00 C ATOM 731 NH1 ARG B 15 3.921 6.298 5.086 1.00 0.00 N ATOM 732 NH2 ARG B 15 4.991 4.315 5.539 1.00 0.00 N ATOM 0 H ARG B 15 -1.904 5.565 0.963 1.00 0.00 H new ATOM 0 HA ARG B 15 0.771 6.201 1.773 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -0.902 5.254 3.299 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -1.057 3.827 2.294 1.00 0.00 H new ATOM 0 HG2 ARG B 15 0.337 3.310 4.212 1.00 0.00 H new ATOM 0 HG3 ARG B 15 1.311 3.239 2.757 1.00 0.00 H new ATOM 0 HD2 ARG B 15 2.034 5.630 3.227 1.00 0.00 H new ATOM 0 HD3 ARG B 15 1.204 5.516 4.766 1.00 0.00 H new ATOM 0 HE ARG B 15 2.922 3.280 4.634 1.00 0.00 H new ATOM 0 HH11 ARG B 15 3.111 6.802 4.726 1.00 0.00 H new ATOM 0 HH12 ARG B 15 4.720 6.813 5.456 1.00 0.00 H new ATOM 0 HH21 ARG B 15 5.002 3.295 5.527 1.00 0.00 H new ATOM 0 HH22 ARG B 15 5.790 4.829 5.909 1.00 0.00 H new ATOM 746 N ASN B 16 0.221 3.709 -0.303 1.00 0.00 N ATOM 747 CA ASN B 16 0.814 2.802 -1.267 1.00 0.00 C ATOM 748 C ASN B 16 1.646 3.576 -2.281 1.00 0.00 C ATOM 749 O ASN B 16 2.783 3.215 -2.563 1.00 0.00 O ATOM 750 CB ASN B 16 -0.298 2.017 -1.975 1.00 0.00 C ATOM 751 CG ASN B 16 -0.764 0.803 -1.187 1.00 0.00 C ATOM 752 OD1 ASN B 16 -1.149 0.908 -0.025 1.00 0.00 O ATOM 753 ND2 ASN B 16 -0.745 -0.360 -1.815 1.00 0.00 N ATOM 0 H ASN B 16 -0.799 3.682 -0.286 1.00 0.00 H new ATOM 0 HA ASN B 16 1.472 2.105 -0.749 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.147 2.678 -2.149 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.059 1.693 -2.952 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -1.056 -1.204 -1.334 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.419 -0.413 -2.780 1.00 0.00 H new ATOM 760 N TYR B 17 1.068 4.649 -2.806 1.00 0.00 N ATOM 761 CA TYR B 17 1.733 5.509 -3.783 1.00 0.00 C ATOM 762 C TYR B 17 3.068 6.009 -3.233 1.00 0.00 C ATOM 763 O TYR B 17 4.090 5.983 -3.921 1.00 0.00 O ATOM 764 CB TYR B 17 0.810 6.690 -4.110 1.00 0.00 C ATOM 765 CG TYR B 17 1.186 7.493 -5.341 1.00 0.00 C ATOM 766 CD1 TYR B 17 2.356 8.236 -5.387 1.00 0.00 C ATOM 767 CD2 TYR B 17 0.354 7.516 -6.455 1.00 0.00 C ATOM 768 CE1 TYR B 17 2.689 8.981 -6.501 1.00 0.00 C ATOM 769 CE2 TYR B 17 0.682 8.258 -7.576 1.00 0.00 C ATOM 770 CZ TYR B 17 1.852 8.988 -7.592 1.00 0.00 C ATOM 771 OH TYR B 17 2.184 9.732 -8.703 1.00 0.00 O ATOM 0 H TYR B 17 0.123 4.950 -2.567 1.00 0.00 H new ATOM 0 HA TYR B 17 1.937 4.942 -4.691 1.00 0.00 H new ATOM 0 HB2 TYR B 17 -0.203 6.311 -4.241 1.00 0.00 H new ATOM 0 HB3 TYR B 17 0.791 7.362 -3.252 1.00 0.00 H new ATOM 0 HD1 TYR B 17 3.020 8.232 -4.535 1.00 0.00 H new ATOM 0 HD2 TYR B 17 -0.563 6.946 -6.445 1.00 0.00 H new ATOM 0 HE1 TYR B 17 3.603 9.556 -6.515 1.00 0.00 H new ATOM 0 HE2 TYR B 17 0.026 8.265 -8.434 1.00 0.00 H new ATOM 0 HH TYR B 17 1.489 9.628 -9.386 1.00 0.00 H new ATOM 781 N ALA B 18 3.049 6.463 -1.987 1.00 0.00 N ATOM 782 CA ALA B 18 4.252 6.971 -1.339 1.00 0.00 C ATOM 783 C ALA B 18 5.258 5.855 -1.062 1.00 0.00 C ATOM 784 O ALA B 18 6.452 6.004 -1.336 1.00 0.00 O ATOM 785 CB ALA B 18 3.890 7.685 -0.044 1.00 0.00 C ATOM 0 H ALA B 18 2.213 6.490 -1.404 1.00 0.00 H new ATOM 0 HA ALA B 18 4.722 7.679 -2.021 1.00 0.00 H new ATOM 0 HB1 ALA B 18 4.797 8.060 0.431 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.223 8.519 -0.263 1.00 0.00 H new ATOM 0 HB3 ALA B 18 3.390 6.988 0.628 1.00 0.00 H new ATOM 791 N ALA B 19 4.770 4.747 -0.505 1.00 0.00 N ATOM 792 CA ALA B 19 5.619 3.607 -0.170 1.00 0.00 C ATOM 793 C ALA B 19 6.265 2.994 -1.408 1.00 0.00 C ATOM 794 O ALA B 19 7.414 2.559 -1.353 1.00 0.00 O ATOM 795 CB ALA B 19 4.822 2.556 0.586 1.00 0.00 C ATOM 0 H ALA B 19 3.785 4.616 -0.276 1.00 0.00 H new ATOM 0 HA ALA B 19 6.421 3.975 0.470 1.00 0.00 H new ATOM 0 HB1 ALA B 19 5.469 1.713 0.828 1.00 0.00 H new ATOM 0 HB2 ALA B 19 4.430 2.989 1.506 1.00 0.00 H new ATOM 0 HB3 ALA B 19 3.994 2.211 -0.034 1.00 0.00 H new ATOM 801 N LYS B 20 5.536 2.965 -2.523 1.00 0.00 N ATOM 802 CA LYS B 20 6.065 2.406 -3.765 1.00 0.00 C ATOM 803 C LYS B 20 7.320 3.160 -4.195 1.00 0.00 C ATOM 804 O LYS B 20 8.291 2.559 -4.658 1.00 0.00 O ATOM 805 CB LYS B 20 5.008 2.447 -4.873 1.00 0.00 C ATOM 806 CG LYS B 20 3.915 1.407 -4.700 1.00 0.00 C ATOM 807 CD LYS B 20 2.822 1.558 -5.744 1.00 0.00 C ATOM 808 CE LYS B 20 1.763 0.474 -5.593 1.00 0.00 C ATOM 809 NZ LYS B 20 0.670 0.611 -6.591 1.00 0.00 N ATOM 0 H LYS B 20 4.582 3.320 -2.591 1.00 0.00 H new ATOM 0 HA LYS B 20 6.330 1.364 -3.586 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.556 3.438 -4.898 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.495 2.295 -5.836 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.348 0.409 -4.769 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.481 1.498 -3.704 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.358 2.540 -5.649 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.259 1.507 -6.741 1.00 0.00 H new ATOM 0 HE2 LYS B 20 2.230 -0.505 -5.701 1.00 0.00 H new ATOM 0 HE3 LYS B 20 1.342 0.517 -4.588 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 -0.027 -0.148 -6.449 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 0.205 1.534 -6.472 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 1.065 0.543 -7.550 1.00 0.00 H new ATOM 823 N GLN B 21 7.303 4.475 -4.010 1.00 0.00 N ATOM 824 CA GLN B 21 8.450 5.309 -4.353 1.00 0.00 C ATOM 825 C GLN B 21 9.588 5.037 -3.386 1.00 0.00 C ATOM 826 O GLN B 21 10.755 5.040 -3.770 1.00 0.00 O ATOM 827 CB GLN B 21 8.076 6.790 -4.314 1.00 0.00 C ATOM 828 CG GLN B 21 6.929 7.155 -5.234 1.00 0.00 C ATOM 829 CD GLN B 21 6.441 8.564 -4.995 1.00 0.00 C ATOM 830 OE1 GLN B 21 7.144 9.535 -5.267 1.00 0.00 O ATOM 831 NE2 GLN B 21 5.235 8.680 -4.473 1.00 0.00 N ATOM 0 H GLN B 21 6.509 4.987 -3.625 1.00 0.00 H new ATOM 0 HA GLN B 21 8.767 5.062 -5.366 1.00 0.00 H new ATOM 0 HB2 GLN B 21 7.811 7.061 -3.292 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.950 7.383 -4.585 1.00 0.00 H new ATOM 0 HG2 GLN B 21 7.249 7.053 -6.271 1.00 0.00 H new ATOM 0 HG3 GLN B 21 6.107 6.456 -5.084 1.00 0.00 H new ATOM 0 HE21 GLN B 21 4.687 7.845 -4.264 1.00 0.00 H new ATOM 0 HE22 GLN B 21 4.850 9.604 -4.279 1.00 0.00 H new ATOM 840 N LYS B 22 9.229 4.779 -2.134 1.00 0.00 N ATOM 841 CA LYS B 22 10.208 4.472 -1.103 1.00 0.00 C ATOM 842 C LYS B 22 10.935 3.191 -1.461 1.00 0.00 C ATOM 843 O LYS B 22 12.158 3.151 -1.482 1.00 0.00 O ATOM 844 CB LYS B 22 9.527 4.312 0.260 1.00 0.00 C ATOM 845 CG LYS B 22 9.161 5.623 0.933 1.00 0.00 C ATOM 846 CD LYS B 22 10.393 6.343 1.466 1.00 0.00 C ATOM 847 CE LYS B 22 10.997 5.632 2.666 1.00 0.00 C ATOM 848 NZ LYS B 22 12.154 6.378 3.225 1.00 0.00 N ATOM 0 H LYS B 22 8.262 4.777 -1.809 1.00 0.00 H new ATOM 0 HA LYS B 22 10.919 5.296 -1.041 1.00 0.00 H new ATOM 0 HB2 LYS B 22 8.623 3.717 0.134 1.00 0.00 H new ATOM 0 HB3 LYS B 22 10.188 3.750 0.920 1.00 0.00 H new ATOM 0 HG2 LYS B 22 8.643 6.266 0.221 1.00 0.00 H new ATOM 0 HG3 LYS B 22 8.468 5.431 1.752 1.00 0.00 H new ATOM 0 HD2 LYS B 22 11.140 6.417 0.675 1.00 0.00 H new ATOM 0 HD3 LYS B 22 10.124 7.361 1.746 1.00 0.00 H new ATOM 0 HE2 LYS B 22 10.236 5.510 3.437 1.00 0.00 H new ATOM 0 HE3 LYS B 22 11.317 4.632 2.373 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 12.900 5.707 3.498 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 12.524 7.034 2.507 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 11.849 6.916 4.061 1.00 0.00 H new ATOM 862 N VAL B 23 10.166 2.151 -1.752 1.00 0.00 N ATOM 863 CA VAL B 23 10.721 0.856 -2.119 1.00 0.00 C ATOM 864 C VAL B 23 11.698 0.989 -3.287 1.00 0.00 C ATOM 865 O VAL B 23 12.814 0.477 -3.232 1.00 0.00 O ATOM 866 CB VAL B 23 9.600 -0.141 -2.508 1.00 0.00 C ATOM 867 CG1 VAL B 23 10.181 -1.473 -2.955 1.00 0.00 C ATOM 868 CG2 VAL B 23 8.625 -0.343 -1.356 1.00 0.00 C ATOM 0 H VAL B 23 9.146 2.180 -1.741 1.00 0.00 H new ATOM 0 HA VAL B 23 11.253 0.475 -1.247 1.00 0.00 H new ATOM 0 HB VAL B 23 9.053 0.289 -3.347 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.371 -2.152 -3.222 1.00 0.00 H new ATOM 0 HG12 VAL B 23 10.824 -1.317 -3.821 1.00 0.00 H new ATOM 0 HG13 VAL B 23 10.765 -1.906 -2.143 1.00 0.00 H new ATOM 0 HG21 VAL B 23 7.849 -1.047 -1.656 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.159 -0.738 -0.492 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.168 0.611 -1.094 1.00 0.00 H new ATOM 878 N GLN B 24 11.271 1.672 -4.339 1.00 0.00 N ATOM 879 CA GLN B 24 12.102 1.859 -5.523 1.00 0.00 C ATOM 880 C GLN B 24 13.325 2.720 -5.235 1.00 0.00 C ATOM 881 O GLN B 24 14.401 2.470 -5.778 1.00 0.00 O ATOM 882 CB GLN B 24 11.270 2.470 -6.653 1.00 0.00 C ATOM 883 CG GLN B 24 10.109 1.588 -7.081 1.00 0.00 C ATOM 884 CD GLN B 24 9.232 2.228 -8.140 1.00 0.00 C ATOM 885 OE1 GLN B 24 9.704 2.602 -9.213 1.00 0.00 O ATOM 886 NE2 GLN B 24 7.946 2.353 -7.849 1.00 0.00 N ATOM 0 H GLN B 24 10.351 2.108 -4.398 1.00 0.00 H new ATOM 0 HA GLN B 24 12.466 0.879 -5.831 1.00 0.00 H new ATOM 0 HB2 GLN B 24 10.884 3.437 -6.330 1.00 0.00 H new ATOM 0 HB3 GLN B 24 11.915 2.654 -7.512 1.00 0.00 H new ATOM 0 HG2 GLN B 24 10.499 0.645 -7.463 1.00 0.00 H new ATOM 0 HG3 GLN B 24 9.500 1.351 -6.209 1.00 0.00 H new ATOM 0 HE21 GLN B 24 7.593 2.030 -6.948 1.00 0.00 H new ATOM 0 HE22 GLN B 24 7.308 2.772 -8.526 1.00 0.00 H new ATOM 895 N ALA B 25 13.169 3.722 -4.382 1.00 0.00 N ATOM 896 CA ALA B 25 14.283 4.595 -4.041 1.00 0.00 C ATOM 897 C ALA B 25 15.284 3.866 -3.156 1.00 0.00 C ATOM 898 O ALA B 25 16.496 3.951 -3.362 1.00 0.00 O ATOM 899 CB ALA B 25 13.786 5.852 -3.347 1.00 0.00 C ATOM 0 H ALA B 25 12.290 3.950 -3.917 1.00 0.00 H new ATOM 0 HA ALA B 25 14.783 4.884 -4.966 1.00 0.00 H new ATOM 0 HB1 ALA B 25 14.634 6.491 -3.101 1.00 0.00 H new ATOM 0 HB2 ALA B 25 13.107 6.389 -4.009 1.00 0.00 H new ATOM 0 HB3 ALA B 25 13.260 5.579 -2.432 1.00 0.00 H new ATOM 905 N LEU B 26 14.766 3.142 -2.174 1.00 0.00 N ATOM 906 CA LEU B 26 15.603 2.390 -1.252 1.00 0.00 C ATOM 907 C LEU B 26 16.324 1.262 -1.977 1.00 0.00 C ATOM 908 O LEU B 26 17.509 1.038 -1.756 1.00 0.00 O ATOM 909 CB LEU B 26 14.762 1.820 -0.109 1.00 0.00 C ATOM 910 CG LEU B 26 14.002 2.845 0.731 1.00 0.00 C ATOM 911 CD1 LEU B 26 13.133 2.148 1.762 1.00 0.00 C ATOM 912 CD2 LEU B 26 14.962 3.801 1.410 1.00 0.00 C ATOM 0 H LEU B 26 13.765 3.060 -1.995 1.00 0.00 H new ATOM 0 HA LEU B 26 16.347 3.071 -0.838 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.043 1.116 -0.528 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.417 1.251 0.551 1.00 0.00 H new ATOM 0 HG LEU B 26 13.358 3.420 0.066 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.599 2.893 2.351 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.415 1.503 1.256 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.760 1.547 2.420 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.399 4.522 2.003 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.633 3.241 2.061 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.545 4.328 0.655 1.00 0.00 H new ATOM 924 N ARG B 27 15.610 0.560 -2.856 1.00 0.00 N ATOM 925 CA ARG B 27 16.199 -0.535 -3.615 1.00 0.00 C ATOM 926 C ARG B 27 17.259 -0.020 -4.572 1.00 0.00 C ATOM 927 O ARG B 27 18.147 -0.756 -4.998 1.00 0.00 O ATOM 928 CB ARG B 27 15.121 -1.302 -4.372 1.00 0.00 C ATOM 929 CG ARG B 27 14.595 -2.498 -3.604 1.00 0.00 C ATOM 930 CD ARG B 27 13.328 -3.049 -4.223 1.00 0.00 C ATOM 931 NE ARG B 27 13.096 -4.436 -3.825 1.00 0.00 N ATOM 932 CZ ARG B 27 12.126 -5.211 -4.307 1.00 0.00 C ATOM 933 NH1 ARG B 27 11.281 -4.743 -5.219 1.00 0.00 N ATOM 934 NH2 ARG B 27 12.008 -6.461 -3.877 1.00 0.00 N ATOM 0 H ARG B 27 14.625 0.732 -3.058 1.00 0.00 H new ATOM 0 HA ARG B 27 16.678 -1.217 -2.912 1.00 0.00 H new ATOM 0 HB2 ARG B 27 14.294 -0.629 -4.596 1.00 0.00 H new ATOM 0 HB3 ARG B 27 15.525 -1.639 -5.326 1.00 0.00 H new ATOM 0 HG2 ARG B 27 15.356 -3.278 -3.579 1.00 0.00 H new ATOM 0 HG3 ARG B 27 14.400 -2.210 -2.571 1.00 0.00 H new ATOM 0 HD2 ARG B 27 12.478 -2.436 -3.922 1.00 0.00 H new ATOM 0 HD3 ARG B 27 13.396 -2.988 -5.309 1.00 0.00 H new ATOM 0 HE ARG B 27 13.722 -4.839 -3.128 1.00 0.00 H new ATOM 0 HH11 ARG B 27 11.373 -3.784 -5.555 1.00 0.00 H new ATOM 0 HH12 ARG B 27 10.541 -5.342 -5.584 1.00 0.00 H new ATOM 0 HH21 ARG B 27 12.659 -6.824 -3.180 1.00 0.00 H new ATOM 0 HH22 ARG B 27 11.267 -7.058 -4.243 1.00 0.00 H new ATOM 948 N HIS B 28 17.173 1.251 -4.897 1.00 0.00 N ATOM 949 CA HIS B 28 18.137 1.868 -5.787 1.00 0.00 C ATOM 950 C HIS B 28 19.424 2.186 -5.030 1.00 0.00 C ATOM 951 O HIS B 28 20.522 2.152 -5.590 1.00 0.00 O ATOM 952 CB HIS B 28 17.566 3.154 -6.370 1.00 0.00 C ATOM 953 CG HIS B 28 18.368 3.702 -7.512 1.00 0.00 C ATOM 954 ND1 HIS B 28 18.492 3.069 -8.729 1.00 0.00 N ATOM 955 CD2 HIS B 28 19.117 4.829 -7.596 1.00 0.00 C ATOM 956 CE1 HIS B 28 19.296 3.813 -9.498 1.00 0.00 C ATOM 957 NE2 HIS B 28 19.704 4.893 -8.857 1.00 0.00 N ATOM 0 H HIS B 28 16.445 1.880 -4.559 1.00 0.00 H new ATOM 0 HA HIS B 28 18.356 1.171 -6.596 1.00 0.00 H new ATOM 0 HB2 HIS B 28 16.547 2.969 -6.709 1.00 0.00 H new ATOM 0 HB3 HIS B 28 17.509 3.906 -5.583 1.00 0.00 H new ATOM 0 HD2 HIS B 28 19.239 5.560 -6.811 1.00 0.00 H new ATOM 0 HE1 HIS B 28 19.575 3.563 -10.511 1.00 0.00 H new ATOM 0 HE2 HIS B 28 20.321 5.623 -9.212 1.00 0.00 H new ATOM 965 N LYS B 29 19.273 2.512 -3.754 1.00 0.00 N ATOM 966 CA LYS B 29 20.406 2.857 -2.908 1.00 0.00 C ATOM 967 C LYS B 29 21.001 1.624 -2.235 1.00 0.00 C ATOM 968 O LYS B 29 22.222 1.477 -2.144 1.00 0.00 O ATOM 969 CB LYS B 29 19.970 3.859 -1.834 1.00 0.00 C ATOM 970 CG LYS B 29 21.116 4.354 -0.966 1.00 0.00 C ATOM 971 CD LYS B 29 20.621 5.223 0.177 1.00 0.00 C ATOM 972 CE LYS B 29 21.746 5.577 1.137 1.00 0.00 C ATOM 973 NZ LYS B 29 22.817 6.369 0.477 1.00 0.00 N ATOM 0 H LYS B 29 18.371 2.545 -3.280 1.00 0.00 H new ATOM 0 HA LYS B 29 21.171 3.302 -3.545 1.00 0.00 H new ATOM 0 HB2 LYS B 29 19.495 4.713 -2.317 1.00 0.00 H new ATOM 0 HB3 LYS B 29 19.218 3.393 -1.198 1.00 0.00 H new ATOM 0 HG2 LYS B 29 21.663 3.501 -0.564 1.00 0.00 H new ATOM 0 HG3 LYS B 29 21.817 4.922 -1.578 1.00 0.00 H new ATOM 0 HD2 LYS B 29 20.182 6.137 -0.223 1.00 0.00 H new ATOM 0 HD3 LYS B 29 19.832 4.700 0.717 1.00 0.00 H new ATOM 0 HE2 LYS B 29 21.341 6.144 1.976 1.00 0.00 H new ATOM 0 HE3 LYS B 29 22.173 4.662 1.547 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 23.520 6.660 1.186 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 23.279 5.788 -0.252 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 22.402 7.214 0.034 1.00 0.00 H new ATOM 987 N CYS B 30 20.136 0.754 -1.741 1.00 0.00 N ATOM 988 CA CYS B 30 20.578 -0.452 -1.041 1.00 0.00 C ATOM 989 C CYS B 30 19.794 -1.679 -1.493 1.00 0.00 C ATOM 990 O CYS B 30 19.175 -2.368 -0.680 1.00 0.00 O ATOM 991 CB CYS B 30 20.407 -0.277 0.471 1.00 0.00 C ATOM 992 SG CYS B 30 20.984 1.327 1.122 1.00 0.00 S ATOM 0 H CYS B 30 19.123 0.855 -1.809 1.00 0.00 H new ATOM 0 HA CYS B 30 21.630 -0.604 -1.282 1.00 0.00 H new ATOM 0 HB2 CYS B 30 19.353 -0.397 0.720 1.00 0.00 H new ATOM 0 HB3 CYS B 30 20.947 -1.076 0.979 1.00 0.00 H new ATOM 997 N GLY B 31 19.819 -1.952 -2.784 1.00 0.00 N ATOM 998 CA GLY B 31 19.104 -3.099 -3.304 1.00 0.00 C ATOM 999 C GLY B 31 19.562 -3.489 -4.695 1.00 0.00 C ATOM 1000 O GLY B 31 18.775 -3.997 -5.493 1.00 0.00 O ATOM 0 H GLY B 31 20.320 -1.403 -3.483 1.00 0.00 H new ATOM 0 HA2 GLY B 31 19.241 -3.944 -2.630 1.00 0.00 H new ATOM 0 HA3 GLY B 31 18.037 -2.878 -3.325 1.00 0.00 H new HETATM 1004 N NH2 B 32 20.832 -3.248 -4.995 1.00 0.00 N TER 1007 NH2 B 32