USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 505 hydrogens (10 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 21 GLN : amide:sc= 0.375 K(o=-1.4,f=-0.075) USER MOD Set 1.2: B 24 GLN : amide:sc= -1.81! K(o=-1.4!,f=0.35) USER MOD Set 2.1: A 16 ASN : amide:sc= -1.3! X(o=-4.3!,f=-4.7) USER MOD Set 2.2: B 16 ASN : amide:sc= -2.95! C(o=-4.3!,f=-6.7!) USER MOD Single : A 4 GLN : amide:sc= 1.11 K(o=1.1,f=-0.14) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.0399 X(o=-0.04,f=-0.04) 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= 0.0689 X(o=0.069,f=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 7 LYS NZ :NH3+ -154:sc= -0.14 (180deg=-0.606) USER MOD Single : B 10 GLN : amide:sc= -0.582 K(o=-0.58,f=-2.4!) USER MOD Single : B 13 LYS NZ :NH3+ 170:sc=-0.00571 (180deg=-0.0801) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ 147:sc= 1.13 (180deg=0.0659) USER MOD Single : B 22 LYS NZ :NH3+ 153:sc= 0.855 (180deg=0.545) USER MOD Single : B 28 HIS : no HD1:sc= -0.291 X(o=-0.29,f=0.0027) USER MOD Single : B 29 LYS NZ :NH3+ -168:sc= 0.588 (180deg=0.511) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -20.482 0.211 -3.548 1.00 0.00 C HETATM 2 O ACE A 0 -21.232 0.573 -2.640 1.00 0.00 O HETATM 3 CH3 ACE A 0 -19.950 1.214 -4.565 1.00 0.00 C HETATM 0 H1 ACE A 0 -18.861 1.231 -4.524 1.00 0.00 H new HETATM 0 H2 ACE A 0 -20.271 0.923 -5.565 1.00 0.00 H new HETATM 0 H3 ACE A 0 -20.337 2.206 -4.334 1.00 0.00 H new ATOM 7 N GLU A 1 -20.095 -1.050 -3.704 1.00 0.00 N ATOM 8 CA GLU A 1 -20.533 -2.096 -2.790 1.00 0.00 C ATOM 9 C GLU A 1 -19.541 -2.257 -1.645 1.00 0.00 C ATOM 10 O GLU A 1 -18.328 -2.137 -1.846 1.00 0.00 O ATOM 11 CB GLU A 1 -20.695 -3.430 -3.523 1.00 0.00 C ATOM 12 CG GLU A 1 -21.145 -4.564 -2.616 1.00 0.00 C ATOM 13 CD GLU A 1 -21.341 -5.873 -3.352 1.00 0.00 C ATOM 14 OE1 GLU A 1 -20.352 -6.417 -3.888 1.00 0.00 O ATOM 15 OE2 GLU A 1 -22.487 -6.364 -3.397 1.00 0.00 O ATOM 0 H GLU A 1 -19.481 -1.371 -4.452 1.00 0.00 H new ATOM 0 HA GLU A 1 -21.500 -1.800 -2.384 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -21.420 -3.309 -4.328 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -19.746 -3.700 -3.986 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -20.406 -4.705 -1.827 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -22.080 -4.284 -2.131 1.00 0.00 H new ATOM 22 N VAL A 2 -20.057 -2.551 -0.457 1.00 0.00 N ATOM 23 CA VAL A 2 -19.218 -2.754 0.716 1.00 0.00 C ATOM 24 C VAL A 2 -18.243 -3.906 0.471 1.00 0.00 C ATOM 25 O VAL A 2 -17.060 -3.811 0.791 1.00 0.00 O ATOM 26 CB VAL A 2 -20.063 -3.056 1.977 1.00 0.00 C ATOM 27 CG1 VAL A 2 -19.181 -3.166 3.207 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.129 -1.991 2.184 1.00 0.00 C ATOM 0 H VAL A 2 -21.056 -2.654 -0.281 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.665 -1.830 0.888 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.559 -4.014 1.823 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -19.799 -3.379 4.080 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.461 -3.972 3.067 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -18.649 -2.227 3.359 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -21.709 -2.226 3.076 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.653 -1.018 2.307 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.790 -1.965 1.318 1.00 0.00 H new ATOM 38 N ALA A 3 -18.749 -4.992 -0.109 1.00 0.00 N ATOM 39 CA ALA A 3 -17.934 -6.167 -0.407 1.00 0.00 C ATOM 40 C ALA A 3 -16.771 -5.817 -1.331 1.00 0.00 C ATOM 41 O ALA A 3 -15.642 -6.259 -1.115 1.00 0.00 O ATOM 42 CB ALA A 3 -18.792 -7.251 -1.030 1.00 0.00 C ATOM 0 H ALA A 3 -19.727 -5.082 -0.384 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.517 -6.535 0.530 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -18.175 -8.123 -1.248 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.584 -7.532 -0.336 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -19.234 -6.879 -1.954 1.00 0.00 H new ATOM 48 N GLN A 4 -17.052 -5.014 -2.353 1.00 0.00 N ATOM 49 CA GLN A 4 -16.027 -4.595 -3.303 1.00 0.00 C ATOM 50 C GLN A 4 -14.924 -3.843 -2.579 1.00 0.00 C ATOM 51 O GLN A 4 -13.735 -4.106 -2.767 1.00 0.00 O ATOM 52 CB GLN A 4 -16.620 -3.673 -4.361 1.00 0.00 C ATOM 53 CG GLN A 4 -17.794 -4.264 -5.119 1.00 0.00 C ATOM 54 CD GLN A 4 -17.451 -5.563 -5.814 1.00 0.00 C ATOM 55 OE1 GLN A 4 -16.506 -5.634 -6.599 1.00 0.00 O ATOM 56 NE2 GLN A 4 -18.227 -6.595 -5.543 1.00 0.00 N ATOM 0 H GLN A 4 -17.982 -4.640 -2.544 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.625 -5.489 -3.780 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -16.941 -2.748 -3.881 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.839 -3.408 -5.074 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.618 -4.435 -4.427 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -18.143 -3.543 -5.858 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -19.000 -6.493 -4.886 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -18.054 -7.495 -5.991 1.00 0.00 H new ATOM 65 N LEU A 5 -15.345 -2.903 -1.750 1.00 0.00 N ATOM 66 CA LEU A 5 -14.437 -2.084 -0.978 1.00 0.00 C ATOM 67 C LEU A 5 -13.652 -2.933 0.004 1.00 0.00 C ATOM 68 O LEU A 5 -12.467 -2.711 0.199 1.00 0.00 O ATOM 69 CB LEU A 5 -15.229 -1.004 -0.259 1.00 0.00 C ATOM 70 CG LEU A 5 -15.883 0.028 -1.175 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.815 0.919 -0.379 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.824 0.857 -1.889 1.00 0.00 C ATOM 0 H LEU A 5 -16.330 -2.689 -1.596 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.718 -1.611 -1.646 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -16.005 -1.480 0.340 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.565 -0.486 0.433 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.468 -0.497 -1.930 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.275 1.650 -1.044 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.592 0.311 0.085 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.250 1.437 0.395 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.309 1.587 -2.537 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.211 1.377 -1.153 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.193 0.202 -2.489 1.00 0.00 H new ATOM 84 N GLU A 6 -14.309 -3.924 0.595 1.00 0.00 N ATOM 85 CA GLU A 6 -13.654 -4.830 1.534 1.00 0.00 C ATOM 86 C GLU A 6 -12.489 -5.537 0.857 1.00 0.00 C ATOM 87 O GLU A 6 -11.420 -5.701 1.449 1.00 0.00 O ATOM 88 CB GLU A 6 -14.651 -5.862 2.056 1.00 0.00 C ATOM 89 CG GLU A 6 -15.511 -5.356 3.196 1.00 0.00 C ATOM 90 CD GLU A 6 -14.712 -5.155 4.468 1.00 0.00 C ATOM 91 OE1 GLU A 6 -13.996 -6.095 4.877 1.00 0.00 O ATOM 92 OE2 GLU A 6 -14.804 -4.072 5.076 1.00 0.00 O ATOM 0 H GLU A 6 -15.298 -4.122 0.441 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.276 -4.245 2.373 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.298 -6.176 1.237 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.106 -6.745 2.388 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.976 -4.413 2.908 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.317 -6.065 3.383 1.00 0.00 H new ATOM 99 N LYS A 7 -12.700 -5.936 -0.394 1.00 0.00 N ATOM 100 CA LYS A 7 -11.666 -6.611 -1.168 1.00 0.00 C ATOM 101 C LYS A 7 -10.543 -5.636 -1.496 1.00 0.00 C ATOM 102 O LYS A 7 -9.370 -5.999 -1.507 1.00 0.00 O ATOM 103 CB LYS A 7 -12.261 -7.184 -2.456 1.00 0.00 C ATOM 104 CG LYS A 7 -13.415 -8.141 -2.211 1.00 0.00 C ATOM 105 CD LYS A 7 -14.081 -8.560 -3.510 1.00 0.00 C ATOM 106 CE LYS A 7 -15.291 -9.436 -3.245 1.00 0.00 C ATOM 107 NZ LYS A 7 -15.981 -9.836 -4.498 1.00 0.00 N ATOM 0 H LYS A 7 -13.580 -5.803 -0.893 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.260 -7.431 -0.576 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.606 -6.363 -3.085 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.479 -7.703 -3.010 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.050 -9.025 -1.687 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -14.150 -7.666 -1.561 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -14.384 -7.675 -4.069 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -13.366 -9.100 -4.131 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -14.979 -10.329 -2.703 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -15.990 -8.901 -2.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -16.801 -10.433 -4.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -16.303 -8.986 -5.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -15.323 -10.369 -5.102 1.00 0.00 H new ATOM 121 N GLU A 8 -10.924 -4.391 -1.750 1.00 0.00 N ATOM 122 CA GLU A 8 -9.981 -3.330 -2.073 1.00 0.00 C ATOM 123 C GLU A 8 -9.177 -2.931 -0.831 1.00 0.00 C ATOM 124 O GLU A 8 -7.968 -2.705 -0.903 1.00 0.00 O ATOM 125 CB GLU A 8 -10.757 -2.127 -2.618 1.00 0.00 C ATOM 126 CG GLU A 8 -9.890 -0.989 -3.118 1.00 0.00 C ATOM 127 CD GLU A 8 -9.258 -1.268 -4.465 1.00 0.00 C ATOM 128 OE1 GLU A 8 -8.548 -2.283 -4.599 1.00 0.00 O ATOM 129 OE2 GLU A 8 -9.473 -0.469 -5.400 1.00 0.00 O ATOM 0 H GLU A 8 -11.898 -4.088 -1.738 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.279 -3.684 -2.828 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.397 -2.464 -3.434 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.413 -1.749 -1.834 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.494 -0.084 -3.188 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.104 -0.792 -2.389 1.00 0.00 H new ATOM 136 N VAL A 9 -9.856 -2.859 0.309 1.00 0.00 N ATOM 137 CA VAL A 9 -9.210 -2.506 1.564 1.00 0.00 C ATOM 138 C VAL A 9 -8.213 -3.590 1.949 1.00 0.00 C ATOM 139 O VAL A 9 -7.068 -3.300 2.292 1.00 0.00 O ATOM 140 CB VAL A 9 -10.237 -2.300 2.707 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.532 -2.134 4.044 1.00 0.00 C ATOM 142 CG2 VAL A 9 -11.112 -1.085 2.435 1.00 0.00 C ATOM 0 H VAL A 9 -10.856 -3.041 0.388 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.690 -1.559 1.417 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.868 -3.188 2.749 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.273 -1.991 4.831 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.943 -3.026 4.258 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.874 -1.266 4.003 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.825 -0.960 3.250 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.486 -0.195 2.361 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.652 -1.228 1.499 1.00 0.00 H new ATOM 152 N ALA A 10 -8.651 -4.841 1.854 1.00 0.00 N ATOM 153 CA ALA A 10 -7.795 -5.977 2.163 1.00 0.00 C ATOM 154 C ALA A 10 -6.667 -6.090 1.140 1.00 0.00 C ATOM 155 O ALA A 10 -5.603 -6.637 1.426 1.00 0.00 O ATOM 156 CB ALA A 10 -8.609 -7.263 2.203 1.00 0.00 C ATOM 0 H ALA A 10 -9.596 -5.093 1.565 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.354 -5.818 3.147 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.953 -8.102 2.435 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.380 -7.182 2.969 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.078 -7.427 1.233 1.00 0.00 H new ATOM 162 N GLN A 11 -6.911 -5.549 -0.049 1.00 0.00 N ATOM 163 CA GLN A 11 -5.930 -5.558 -1.122 1.00 0.00 C ATOM 164 C GLN A 11 -4.797 -4.604 -0.780 1.00 0.00 C ATOM 165 O GLN A 11 -3.617 -4.963 -0.813 1.00 0.00 O ATOM 166 CB GLN A 11 -6.574 -5.103 -2.437 1.00 0.00 C ATOM 167 CG GLN A 11 -5.673 -5.274 -3.647 1.00 0.00 C ATOM 168 CD GLN A 11 -5.434 -6.725 -4.002 1.00 0.00 C ATOM 169 OE1 GLN A 11 -6.356 -7.440 -4.400 1.00 0.00 O ATOM 170 NE2 GLN A 11 -4.198 -7.172 -3.859 1.00 0.00 N ATOM 0 H GLN A 11 -7.791 -5.095 -0.293 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.549 -6.573 -1.237 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.493 -5.667 -2.596 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.856 -4.054 -2.350 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.120 -4.765 -4.501 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.716 -4.790 -3.452 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.465 -6.546 -3.527 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.978 -8.143 -4.081 1.00 0.00 H new ATOM 179 N ALA A 12 -5.181 -3.380 -0.461 1.00 0.00 N ATOM 180 CA ALA A 12 -4.233 -2.336 -0.122 1.00 0.00 C ATOM 181 C ALA A 12 -3.518 -2.627 1.184 1.00 0.00 C ATOM 182 O ALA A 12 -2.306 -2.475 1.265 1.00 0.00 O ATOM 183 CB ALA A 12 -4.927 -0.990 -0.065 1.00 0.00 C ATOM 0 H ALA A 12 -6.157 -3.084 -0.430 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.477 -2.308 -0.907 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.202 -0.217 0.191 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.368 -0.767 -1.036 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.711 -1.017 0.692 1.00 0.00 H new ATOM 189 N GLU A 13 -4.266 -3.046 2.200 1.00 0.00 N ATOM 190 CA GLU A 13 -3.684 -3.353 3.499 1.00 0.00 C ATOM 191 C GLU A 13 -2.599 -4.424 3.394 1.00 0.00 C ATOM 192 O GLU A 13 -1.557 -4.315 4.043 1.00 0.00 O ATOM 193 CB GLU A 13 -4.768 -3.779 4.488 1.00 0.00 C ATOM 194 CG GLU A 13 -5.513 -2.597 5.094 1.00 0.00 C ATOM 195 CD GLU A 13 -6.224 -2.944 6.385 1.00 0.00 C ATOM 196 OE1 GLU A 13 -5.593 -3.569 7.262 1.00 0.00 O ATOM 197 OE2 GLU A 13 -7.397 -2.560 6.552 1.00 0.00 O ATOM 0 H GLU A 13 -5.276 -3.180 2.147 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.212 -2.443 3.870 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.480 -4.430 3.981 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.314 -4.365 5.287 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.808 -1.787 5.281 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.241 -2.226 4.373 1.00 0.00 H new ATOM 204 N ALA A 14 -2.829 -5.441 2.567 1.00 0.00 N ATOM 205 CA ALA A 14 -1.843 -6.498 2.382 1.00 0.00 C ATOM 206 C ALA A 14 -0.582 -5.921 1.750 1.00 0.00 C ATOM 207 O ALA A 14 0.520 -6.096 2.278 1.00 0.00 O ATOM 208 CB ALA A 14 -2.413 -7.619 1.525 1.00 0.00 C ATOM 0 H ALA A 14 -3.682 -5.554 2.020 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.587 -6.918 3.355 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.662 -8.398 1.399 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.293 -8.039 2.013 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.694 -7.224 0.549 1.00 0.00 H new ATOM 214 N GLU A 15 -0.757 -5.213 0.638 1.00 0.00 N ATOM 215 CA GLU A 15 0.349 -4.578 -0.061 1.00 0.00 C ATOM 216 C GLU A 15 1.083 -3.630 0.882 1.00 0.00 C ATOM 217 O GLU A 15 2.301 -3.681 1.014 1.00 0.00 O ATOM 218 CB GLU A 15 -0.187 -3.792 -1.255 1.00 0.00 C ATOM 219 CG GLU A 15 0.658 -3.922 -2.502 1.00 0.00 C ATOM 220 CD GLU A 15 0.219 -2.978 -3.608 1.00 0.00 C ATOM 221 OE1 GLU A 15 -0.684 -2.147 -3.372 1.00 0.00 O ATOM 222 OE2 GLU A 15 0.779 -3.060 -4.724 1.00 0.00 O ATOM 0 H GLU A 15 -1.666 -5.065 0.200 1.00 0.00 H new ATOM 0 HA GLU A 15 1.041 -5.346 -0.408 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.199 -4.131 -1.476 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.256 -2.739 -0.983 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.700 -3.723 -2.252 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.608 -4.949 -2.865 1.00 0.00 H new ATOM 229 N ASN A 16 0.304 -2.780 1.537 1.00 0.00 N ATOM 230 CA ASN A 16 0.798 -1.788 2.492 1.00 0.00 C ATOM 231 C ASN A 16 1.706 -2.425 3.536 1.00 0.00 C ATOM 232 O ASN A 16 2.817 -1.951 3.788 1.00 0.00 O ATOM 233 CB ASN A 16 -0.409 -1.147 3.182 1.00 0.00 C ATOM 234 CG ASN A 16 -0.083 0.068 4.027 1.00 0.00 C ATOM 235 OD1 ASN A 16 0.680 -0.004 4.990 1.00 0.00 O ATOM 236 ND2 ASN A 16 -0.694 1.190 3.684 1.00 0.00 N ATOM 0 H ASN A 16 -0.709 -2.757 1.420 1.00 0.00 H new ATOM 0 HA ASN A 16 1.383 -1.039 1.958 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.135 -0.860 2.421 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.888 -1.894 3.814 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.540 2.041 4.226 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.319 1.205 2.878 1.00 0.00 H new ATOM 243 N TYR A 17 1.224 -3.504 4.139 1.00 0.00 N ATOM 244 CA TYR A 17 1.983 -4.213 5.160 1.00 0.00 C ATOM 245 C TYR A 17 3.288 -4.754 4.576 1.00 0.00 C ATOM 246 O TYR A 17 4.322 -4.759 5.241 1.00 0.00 O ATOM 247 CB TYR A 17 1.149 -5.358 5.745 1.00 0.00 C ATOM 248 CG TYR A 17 1.580 -5.780 7.132 1.00 0.00 C ATOM 249 CD1 TYR A 17 2.613 -5.125 7.788 1.00 0.00 C ATOM 250 CD2 TYR A 17 0.948 -6.828 7.785 1.00 0.00 C ATOM 251 CE1 TYR A 17 3.005 -5.499 9.055 1.00 0.00 C ATOM 252 CE2 TYR A 17 1.334 -7.209 9.057 1.00 0.00 C ATOM 253 CZ TYR A 17 2.365 -6.542 9.686 1.00 0.00 C ATOM 254 OH TYR A 17 2.757 -6.914 10.953 1.00 0.00 O ATOM 0 H TYR A 17 0.309 -3.908 3.938 1.00 0.00 H new ATOM 0 HA TYR A 17 2.224 -3.513 5.960 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.103 -5.054 5.777 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.211 -6.218 5.078 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.119 -4.307 7.296 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.143 -7.354 7.293 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.810 -4.977 9.550 1.00 0.00 H new ATOM 0 HE2 TYR A 17 0.831 -8.024 9.555 1.00 0.00 H new ATOM 0 HH TYR A 17 2.206 -7.665 11.259 1.00 0.00 H new ATOM 264 N GLN A 18 3.239 -5.196 3.327 1.00 0.00 N ATOM 265 CA GLN A 18 4.424 -5.726 2.661 1.00 0.00 C ATOM 266 C GLN A 18 5.407 -4.606 2.332 1.00 0.00 C ATOM 267 O GLN A 18 6.621 -4.803 2.373 1.00 0.00 O ATOM 268 CB GLN A 18 4.033 -6.481 1.390 1.00 0.00 C ATOM 269 CG GLN A 18 3.212 -7.729 1.664 1.00 0.00 C ATOM 270 CD GLN A 18 2.720 -8.400 0.397 1.00 0.00 C ATOM 271 OE1 GLN A 18 3.508 -8.758 -0.479 1.00 0.00 O ATOM 272 NE2 GLN A 18 1.413 -8.575 0.294 1.00 0.00 N ATOM 0 H GLN A 18 2.395 -5.199 2.755 1.00 0.00 H new ATOM 0 HA GLN A 18 4.913 -6.422 3.342 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.465 -5.816 0.740 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.937 -6.760 0.848 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.814 -8.437 2.234 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.356 -7.466 2.286 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.796 -8.263 1.044 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.022 -9.022 -0.535 1.00 0.00 H new ATOM 281 N LEU A 19 4.875 -3.433 2.015 1.00 0.00 N ATOM 282 CA LEU A 19 5.703 -2.277 1.684 1.00 0.00 C ATOM 283 C LEU A 19 6.525 -1.849 2.885 1.00 0.00 C ATOM 284 O LEU A 19 7.744 -1.726 2.793 1.00 0.00 O ATOM 285 CB LEU A 19 4.839 -1.109 1.212 1.00 0.00 C ATOM 286 CG LEU A 19 3.860 -1.423 0.081 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.211 -0.150 -0.414 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.552 -2.142 -1.061 1.00 0.00 C ATOM 0 H LEU A 19 3.871 -3.255 1.980 1.00 0.00 H new ATOM 0 HA LEU A 19 6.375 -2.567 0.877 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.273 -0.733 2.064 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.497 -0.303 0.885 1.00 0.00 H new ATOM 0 HG LEU A 19 3.089 -2.085 0.474 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.516 -0.386 -1.220 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.670 0.325 0.405 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.979 0.529 -0.784 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.830 -2.352 -1.850 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.349 -1.513 -1.457 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.975 -3.079 -0.698 1.00 0.00 H new ATOM 300 N GLU A 20 5.861 -1.629 4.013 1.00 0.00 N ATOM 301 CA GLU A 20 6.554 -1.216 5.228 1.00 0.00 C ATOM 302 C GLU A 20 7.529 -2.307 5.689 1.00 0.00 C ATOM 303 O GLU A 20 8.560 -2.012 6.295 1.00 0.00 O ATOM 304 CB GLU A 20 5.550 -0.867 6.332 1.00 0.00 C ATOM 305 CG GLU A 20 4.607 0.283 5.972 1.00 0.00 C ATOM 306 CD GLU A 20 5.308 1.628 5.799 1.00 0.00 C ATOM 307 OE1 GLU A 20 6.555 1.688 5.893 1.00 0.00 O ATOM 308 OE2 GLU A 20 4.609 2.644 5.578 1.00 0.00 O ATOM 0 H GLU A 20 4.851 -1.729 4.112 1.00 0.00 H new ATOM 0 HA GLU A 20 7.133 -0.319 5.008 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.957 -1.752 6.563 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.097 -0.605 7.238 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.084 0.035 5.048 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.850 0.377 6.751 1.00 0.00 H new ATOM 315 N GLN A 21 7.223 -3.566 5.356 1.00 0.00 N ATOM 316 CA GLN A 21 8.107 -4.678 5.699 1.00 0.00 C ATOM 317 C GLN A 21 9.355 -4.608 4.829 1.00 0.00 C ATOM 318 O GLN A 21 10.473 -4.800 5.311 1.00 0.00 O ATOM 319 CB GLN A 21 7.414 -6.032 5.520 1.00 0.00 C ATOM 320 CG GLN A 21 6.476 -6.384 6.662 1.00 0.00 C ATOM 321 CD GLN A 21 5.857 -7.756 6.509 1.00 0.00 C ATOM 322 OE1 GLN A 21 6.559 -8.763 6.428 1.00 0.00 O ATOM 323 NE2 GLN A 21 4.537 -7.804 6.460 1.00 0.00 N ATOM 0 H GLN A 21 6.377 -3.836 4.854 1.00 0.00 H new ATOM 0 HA GLN A 21 8.378 -4.590 6.751 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.851 -6.023 4.587 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.171 -6.810 5.428 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.024 -6.340 7.603 1.00 0.00 H new ATOM 0 HG3 GLN A 21 5.684 -5.637 6.719 1.00 0.00 H new ATOM 0 HE21 GLN A 21 3.992 -6.944 6.531 1.00 0.00 H new ATOM 0 HE22 GLN A 21 4.063 -8.701 6.351 1.00 0.00 H new ATOM 332 N GLU A 22 9.145 -4.286 3.552 1.00 0.00 N ATOM 333 CA GLU A 22 10.234 -4.128 2.598 1.00 0.00 C ATOM 334 C GLU A 22 11.105 -2.972 3.061 1.00 0.00 C ATOM 335 O GLU A 22 12.333 -3.037 3.029 1.00 0.00 O ATOM 336 CB GLU A 22 9.668 -3.839 1.203 1.00 0.00 C ATOM 337 CG GLU A 22 10.719 -3.508 0.154 1.00 0.00 C ATOM 338 CD GLU A 22 11.317 -4.733 -0.511 1.00 0.00 C ATOM 339 OE1 GLU A 22 10.886 -5.861 -0.197 1.00 0.00 O ATOM 340 OE2 GLU A 22 12.202 -4.565 -1.379 1.00 0.00 O ATOM 0 H GLU A 22 8.219 -4.129 3.155 1.00 0.00 H new ATOM 0 HA GLU A 22 10.825 -5.042 2.544 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.099 -4.706 0.868 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.968 -3.006 1.274 1.00 0.00 H new ATOM 0 HG2 GLU A 22 10.271 -2.872 -0.610 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.518 -2.931 0.621 1.00 0.00 H new ATOM 347 N VAL A 23 10.435 -1.926 3.528 1.00 0.00 N ATOM 348 CA VAL A 23 11.092 -0.745 4.049 1.00 0.00 C ATOM 349 C VAL A 23 11.990 -1.118 5.223 1.00 0.00 C ATOM 350 O VAL A 23 13.168 -0.752 5.259 1.00 0.00 O ATOM 351 CB VAL A 23 10.054 0.302 4.501 1.00 0.00 C ATOM 352 CG1 VAL A 23 10.716 1.421 5.288 1.00 0.00 C ATOM 353 CG2 VAL A 23 9.295 0.847 3.295 1.00 0.00 C ATOM 0 H VAL A 23 9.416 -1.878 3.554 1.00 0.00 H new ATOM 0 HA VAL A 23 11.700 -0.314 3.253 1.00 0.00 H new ATOM 0 HB VAL A 23 9.338 -0.184 5.164 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.962 2.146 5.595 1.00 0.00 H new ATOM 0 HG12 VAL A 23 11.201 1.007 6.172 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.460 1.914 4.663 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.565 1.585 3.628 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.997 1.316 2.605 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.780 0.030 2.790 1.00 0.00 H new ATOM 363 N ALA A 24 11.432 -1.866 6.171 1.00 0.00 N ATOM 364 CA ALA A 24 12.186 -2.304 7.332 1.00 0.00 C ATOM 365 C ALA A 24 13.370 -3.149 6.890 1.00 0.00 C ATOM 366 O ALA A 24 14.478 -2.991 7.393 1.00 0.00 O ATOM 367 CB ALA A 24 11.301 -3.099 8.279 1.00 0.00 C ATOM 0 H ALA A 24 10.461 -2.179 6.154 1.00 0.00 H new ATOM 0 HA ALA A 24 12.551 -1.424 7.861 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.886 -3.418 9.142 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.472 -2.475 8.613 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.910 -3.975 7.762 1.00 0.00 H new ATOM 373 N GLN A 25 13.116 -4.030 5.931 1.00 0.00 N ATOM 374 CA GLN A 25 14.140 -4.904 5.383 1.00 0.00 C ATOM 375 C GLN A 25 15.275 -4.084 4.771 1.00 0.00 C ATOM 376 O GLN A 25 16.444 -4.299 5.088 1.00 0.00 O ATOM 377 CB GLN A 25 13.523 -5.822 4.324 1.00 0.00 C ATOM 378 CG GLN A 25 14.526 -6.724 3.625 1.00 0.00 C ATOM 379 CD GLN A 25 13.888 -7.545 2.524 1.00 0.00 C ATOM 380 OE1 GLN A 25 13.002 -8.363 2.777 1.00 0.00 O ATOM 381 NE2 GLN A 25 14.332 -7.338 1.295 1.00 0.00 N ATOM 0 H GLN A 25 12.194 -4.157 5.513 1.00 0.00 H new ATOM 0 HA GLN A 25 14.551 -5.511 6.189 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.760 -6.442 4.796 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.019 -5.209 3.577 1.00 0.00 H new ATOM 0 HG2 GLN A 25 15.327 -6.116 3.205 1.00 0.00 H new ATOM 0 HG3 GLN A 25 14.982 -7.392 4.356 1.00 0.00 H new ATOM 0 HE21 GLN A 25 15.067 -6.651 1.127 1.00 0.00 H new ATOM 0 HE22 GLN A 25 13.939 -7.865 0.515 1.00 0.00 H new ATOM 390 N LEU A 26 14.923 -3.144 3.899 1.00 0.00 N ATOM 391 CA LEU A 26 15.916 -2.301 3.245 1.00 0.00 C ATOM 392 C LEU A 26 16.721 -1.502 4.260 1.00 0.00 C ATOM 393 O LEU A 26 17.947 -1.470 4.188 1.00 0.00 O ATOM 394 CB LEU A 26 15.259 -1.365 2.228 1.00 0.00 C ATOM 395 CG LEU A 26 14.525 -2.071 1.082 1.00 0.00 C ATOM 396 CD1 LEU A 26 13.984 -1.060 0.084 1.00 0.00 C ATOM 397 CD2 LEU A 26 15.448 -3.060 0.384 1.00 0.00 C ATOM 0 H LEU A 26 13.959 -2.948 3.630 1.00 0.00 H new ATOM 0 HA LEU A 26 16.602 -2.960 2.713 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.552 -0.722 2.752 1.00 0.00 H new ATOM 0 HB3 LEU A 26 16.026 -0.717 1.804 1.00 0.00 H new ATOM 0 HG LEU A 26 13.684 -2.620 1.506 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.467 -1.583 -0.720 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.287 -0.389 0.587 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.809 -0.481 -0.331 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.909 -3.551 -0.426 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.309 -2.530 -0.022 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.787 -3.809 1.100 1.00 0.00 H new ATOM 409 N GLU A 27 16.042 -0.869 5.210 1.00 0.00 N ATOM 410 CA GLU A 27 16.725 -0.086 6.236 1.00 0.00 C ATOM 411 C GLU A 27 17.640 -0.974 7.075 1.00 0.00 C ATOM 412 O GLU A 27 18.782 -0.612 7.356 1.00 0.00 O ATOM 413 CB GLU A 27 15.713 0.619 7.137 1.00 0.00 C ATOM 414 CG GLU A 27 14.987 1.772 6.461 1.00 0.00 C ATOM 415 CD GLU A 27 15.862 3.002 6.285 1.00 0.00 C ATOM 416 OE1 GLU A 27 16.942 2.905 5.661 1.00 0.00 O ATOM 417 OE2 GLU A 27 15.463 4.084 6.764 1.00 0.00 O ATOM 0 H GLU A 27 15.025 -0.881 5.292 1.00 0.00 H new ATOM 0 HA GLU A 27 17.334 0.667 5.735 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.978 -0.109 7.481 1.00 0.00 H new ATOM 0 HB3 GLU A 27 16.228 0.995 8.021 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.628 1.446 5.485 1.00 0.00 H new ATOM 0 HG3 GLU A 27 14.110 2.038 7.051 1.00 0.00 H new ATOM 424 N HIS A 28 17.130 -2.139 7.456 1.00 0.00 N ATOM 425 CA HIS A 28 17.884 -3.100 8.256 1.00 0.00 C ATOM 426 C HIS A 28 19.128 -3.584 7.508 1.00 0.00 C ATOM 427 O HIS A 28 20.223 -3.640 8.072 1.00 0.00 O ATOM 428 CB HIS A 28 16.971 -4.283 8.622 1.00 0.00 C ATOM 429 CG HIS A 28 17.662 -5.444 9.280 1.00 0.00 C ATOM 430 ND1 HIS A 28 18.388 -5.357 10.446 1.00 0.00 N ATOM 431 CD2 HIS A 28 17.718 -6.746 8.902 1.00 0.00 C ATOM 432 CE1 HIS A 28 18.855 -6.578 10.734 1.00 0.00 C ATOM 433 NE2 HIS A 28 18.478 -7.459 9.827 1.00 0.00 N ATOM 0 H HIS A 28 16.186 -2.445 7.221 1.00 0.00 H new ATOM 0 HA HIS A 28 18.223 -2.612 9.169 1.00 0.00 H new ATOM 0 HB2 HIS A 28 16.186 -3.923 9.287 1.00 0.00 H new ATOM 0 HB3 HIS A 28 16.482 -4.638 7.715 1.00 0.00 H new ATOM 0 HD2 HIS A 28 17.248 -7.163 8.024 1.00 0.00 H new ATOM 0 HE1 HIS A 28 19.461 -6.812 11.597 1.00 0.00 H new ATOM 0 HE2 HIS A 28 18.697 -8.455 9.807 1.00 0.00 H new ATOM 441 N GLU A 29 18.952 -3.928 6.238 1.00 0.00 N ATOM 442 CA GLU A 29 20.055 -4.409 5.414 1.00 0.00 C ATOM 443 C GLU A 29 21.026 -3.285 5.071 1.00 0.00 C ATOM 444 O GLU A 29 22.218 -3.521 4.863 1.00 0.00 O ATOM 445 CB GLU A 29 19.518 -5.048 4.132 1.00 0.00 C ATOM 446 CG GLU A 29 18.751 -6.340 4.370 1.00 0.00 C ATOM 447 CD GLU A 29 19.617 -7.444 4.945 1.00 0.00 C ATOM 448 OE1 GLU A 29 20.842 -7.238 5.099 1.00 0.00 O ATOM 449 OE2 GLU A 29 19.084 -8.532 5.230 1.00 0.00 O ATOM 0 H GLU A 29 18.055 -3.883 5.755 1.00 0.00 H new ATOM 0 HA GLU A 29 20.598 -5.159 5.989 1.00 0.00 H new ATOM 0 HB2 GLU A 29 18.866 -4.336 3.627 1.00 0.00 H new ATOM 0 HB3 GLU A 29 20.352 -5.249 3.459 1.00 0.00 H new ATOM 0 HG2 GLU A 29 17.922 -6.144 5.050 1.00 0.00 H new ATOM 0 HG3 GLU A 29 18.318 -6.678 3.429 1.00 0.00 H new ATOM 456 N CYS A 30 20.515 -2.071 5.016 1.00 0.00 N ATOM 457 CA CYS A 30 21.338 -0.910 4.702 1.00 0.00 C ATOM 458 C CYS A 30 22.171 -0.508 5.915 1.00 0.00 C ATOM 459 O CYS A 30 23.391 -0.346 5.816 1.00 0.00 O ATOM 460 CB CYS A 30 20.459 0.256 4.236 1.00 0.00 C ATOM 461 SG CYS A 30 21.355 1.813 3.925 1.00 0.00 S ATOM 0 H CYS A 30 19.532 -1.858 5.184 1.00 0.00 H new ATOM 0 HA CYS A 30 22.018 -1.171 3.891 1.00 0.00 H new ATOM 0 HB2 CYS A 30 19.944 -0.039 3.322 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.693 0.439 4.989 1.00 0.00 H new ATOM 466 N GLY A 31 21.514 -0.367 7.061 1.00 0.00 N ATOM 467 CA GLY A 31 22.209 0.000 8.277 1.00 0.00 C ATOM 468 C GLY A 31 21.284 0.033 9.474 1.00 0.00 C ATOM 469 O GLY A 31 21.187 1.043 10.170 1.00 0.00 O ATOM 0 H GLY A 31 20.509 -0.501 7.168 1.00 0.00 H new ATOM 0 HA2 GLY A 31 23.015 -0.710 8.462 1.00 0.00 H new ATOM 0 HA3 GLY A 31 22.670 0.979 8.149 1.00 0.00 H new HETATM 473 N NH2 A 32 20.591 -1.071 9.712 1.00 0.00 N TER 476 NH2 A 32 HETATM 477 C ACE B 0 -19.174 -0.268 6.834 1.00 0.00 C HETATM 478 O ACE B 0 -19.677 -1.089 6.066 1.00 0.00 O HETATM 479 CH3 ACE B 0 -18.283 -0.718 7.985 1.00 0.00 C HETATM 0 H1 ACE B 0 -17.292 -0.278 7.872 1.00 0.00 H new HETATM 0 H2 ACE B 0 -18.718 -0.394 8.930 1.00 0.00 H new HETATM 0 H3 ACE B 0 -18.200 -1.805 7.977 1.00 0.00 H new ATOM 483 N GLU B 1 -19.372 1.036 6.715 1.00 0.00 N ATOM 484 CA GLU B 1 -20.203 1.577 5.650 1.00 0.00 C ATOM 485 C GLU B 1 -19.385 1.801 4.384 1.00 0.00 C ATOM 486 O GLU B 1 -18.153 1.818 4.423 1.00 0.00 O ATOM 487 CB GLU B 1 -20.891 2.876 6.092 1.00 0.00 C ATOM 488 CG GLU B 1 -19.966 3.874 6.765 1.00 0.00 C ATOM 489 CD GLU B 1 -20.696 5.099 7.273 1.00 0.00 C ATOM 490 OE1 GLU B 1 -21.640 4.942 8.075 1.00 0.00 O ATOM 491 OE2 GLU B 1 -20.324 6.224 6.882 1.00 0.00 O ATOM 0 H GLU B 1 -18.971 1.736 7.339 1.00 0.00 H new ATOM 0 HA GLU B 1 -20.980 0.845 5.427 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -21.344 3.348 5.220 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -21.701 2.629 6.778 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -19.458 3.388 7.598 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -19.196 4.183 6.058 1.00 0.00 H new ATOM 498 N VAL B 2 -20.080 1.963 3.264 1.00 0.00 N ATOM 499 CA VAL B 2 -19.437 2.182 1.971 1.00 0.00 C ATOM 500 C VAL B 2 -18.488 3.378 2.031 1.00 0.00 C ATOM 501 O VAL B 2 -17.314 3.265 1.683 1.00 0.00 O ATOM 502 CB VAL B 2 -20.479 2.396 0.841 1.00 0.00 C ATOM 503 CG1 VAL B 2 -19.813 2.869 -0.444 1.00 0.00 C ATOM 504 CG2 VAL B 2 -21.260 1.114 0.586 1.00 0.00 C ATOM 0 H VAL B 2 -21.099 1.947 3.225 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.865 1.283 1.742 1.00 0.00 H new ATOM 0 HB VAL B 2 -21.170 3.172 1.170 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.570 3.009 -1.216 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.301 3.814 -0.262 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -19.091 2.123 -0.776 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.986 1.282 -0.209 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.573 0.322 0.288 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.781 0.818 1.496 1.00 0.00 H new ATOM 514 N GLN B 3 -18.994 4.516 2.492 1.00 0.00 N ATOM 515 CA GLN B 3 -18.181 5.722 2.603 1.00 0.00 C ATOM 516 C GLN B 3 -17.005 5.491 3.545 1.00 0.00 C ATOM 517 O GLN B 3 -15.920 6.042 3.350 1.00 0.00 O ATOM 518 CB GLN B 3 -19.028 6.896 3.102 1.00 0.00 C ATOM 519 CG GLN B 3 -18.286 8.223 3.090 1.00 0.00 C ATOM 520 CD GLN B 3 -19.124 9.371 3.617 1.00 0.00 C ATOM 521 OE1 GLN B 3 -20.196 9.665 3.092 1.00 0.00 O ATOM 522 NE2 GLN B 3 -18.641 10.026 4.659 1.00 0.00 N ATOM 0 H GLN B 3 -19.962 4.629 2.795 1.00 0.00 H new ATOM 0 HA GLN B 3 -17.794 5.963 1.613 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -19.920 6.981 2.481 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -19.365 6.686 4.117 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -17.382 8.134 3.692 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -17.970 8.448 2.071 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -17.747 9.750 5.065 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -19.162 10.807 5.057 1.00 0.00 H new ATOM 531 N ALA B 4 -17.224 4.659 4.557 1.00 0.00 N ATOM 532 CA ALA B 4 -16.184 4.343 5.526 1.00 0.00 C ATOM 533 C ALA B 4 -15.020 3.626 4.862 1.00 0.00 C ATOM 534 O ALA B 4 -13.853 3.967 5.075 1.00 0.00 O ATOM 535 CB ALA B 4 -16.747 3.481 6.641 1.00 0.00 C ATOM 0 H ALA B 4 -18.114 4.191 4.727 1.00 0.00 H new ATOM 0 HA ALA B 4 -15.820 5.281 5.945 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -15.958 3.253 7.358 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -17.551 4.017 7.145 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -17.136 2.553 6.222 1.00 0.00 H new ATOM 541 N LEU B 5 -15.349 2.624 4.061 1.00 0.00 N ATOM 542 CA LEU B 5 -14.343 1.838 3.367 1.00 0.00 C ATOM 543 C LEU B 5 -13.667 2.646 2.273 1.00 0.00 C ATOM 544 O LEU B 5 -12.468 2.504 2.052 1.00 0.00 O ATOM 545 CB LEU B 5 -14.959 0.570 2.786 1.00 0.00 C ATOM 546 CG LEU B 5 -15.509 -0.415 3.823 1.00 0.00 C ATOM 547 CD1 LEU B 5 -16.071 -1.645 3.139 1.00 0.00 C ATOM 548 CD2 LEU B 5 -14.424 -0.805 4.816 1.00 0.00 C ATOM 0 H LEU B 5 -16.310 2.336 3.876 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.583 1.556 4.095 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.767 0.853 2.111 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.206 0.060 2.186 1.00 0.00 H new ATOM 0 HG LEU B 5 -16.315 0.074 4.370 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.457 -2.334 3.890 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -16.877 -1.351 2.467 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.283 -2.136 2.568 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -14.832 -1.505 5.545 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.597 -1.276 4.285 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -14.064 0.086 5.331 1.00 0.00 H new ATOM 560 N LYS B 6 -14.421 3.499 1.594 1.00 0.00 N ATOM 561 CA LYS B 6 -13.850 4.322 0.536 1.00 0.00 C ATOM 562 C LYS B 6 -12.747 5.207 1.093 1.00 0.00 C ATOM 563 O LYS B 6 -11.675 5.328 0.500 1.00 0.00 O ATOM 564 CB LYS B 6 -14.932 5.159 -0.136 1.00 0.00 C ATOM 565 CG LYS B 6 -15.960 4.307 -0.853 1.00 0.00 C ATOM 566 CD LYS B 6 -17.011 5.144 -1.550 1.00 0.00 C ATOM 567 CE LYS B 6 -16.403 6.003 -2.643 1.00 0.00 C ATOM 568 NZ LYS B 6 -17.432 6.474 -3.606 1.00 0.00 N ATOM 0 H LYS B 6 -15.419 3.639 1.754 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.415 3.666 -0.218 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.432 5.772 0.614 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -14.469 5.842 -0.849 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.458 3.674 -1.585 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.443 3.643 -0.136 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -17.771 4.492 -1.979 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -17.512 5.781 -0.821 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -15.903 6.862 -2.195 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -15.642 5.432 -3.174 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -16.980 7.058 -4.339 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -17.892 5.654 -4.051 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -18.145 7.040 -3.103 1.00 0.00 H new ATOM 582 N LYS B 7 -12.999 5.793 2.259 1.00 0.00 N ATOM 583 CA LYS B 7 -12.008 6.638 2.915 1.00 0.00 C ATOM 584 C LYS B 7 -10.820 5.794 3.365 1.00 0.00 C ATOM 585 O LYS B 7 -9.685 6.265 3.397 1.00 0.00 O ATOM 586 CB LYS B 7 -12.635 7.377 4.098 1.00 0.00 C ATOM 587 CG LYS B 7 -13.225 8.743 3.746 1.00 0.00 C ATOM 588 CD LYS B 7 -14.157 8.698 2.537 1.00 0.00 C ATOM 589 CE LYS B 7 -13.442 9.093 1.252 1.00 0.00 C ATOM 590 NZ LYS B 7 -12.931 10.491 1.291 1.00 0.00 N ATOM 0 H LYS B 7 -13.878 5.699 2.768 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.651 7.384 2.205 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -13.421 6.754 4.525 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -11.878 7.510 4.871 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -13.773 9.128 4.606 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -12.413 9.442 3.546 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -14.565 7.693 2.431 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -15.000 9.368 2.704 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -12.610 8.410 1.078 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -14.126 8.983 0.411 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -12.861 10.862 0.322 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -13.584 11.084 1.843 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -11.991 10.505 1.736 1.00 0.00 H new ATOM 604 N ARG B 8 -11.093 4.528 3.668 1.00 0.00 N ATOM 605 CA ARG B 8 -10.058 3.583 4.065 1.00 0.00 C ATOM 606 C ARG B 8 -9.162 3.305 2.864 1.00 0.00 C ATOM 607 O ARG B 8 -7.938 3.360 2.958 1.00 0.00 O ATOM 608 CB ARG B 8 -10.702 2.283 4.561 1.00 0.00 C ATOM 609 CG ARG B 8 -9.712 1.224 5.012 1.00 0.00 C ATOM 610 CD ARG B 8 -9.127 1.550 6.373 1.00 0.00 C ATOM 611 NE ARG B 8 -8.466 0.394 6.976 1.00 0.00 N ATOM 612 CZ ARG B 8 -7.924 0.387 8.194 1.00 0.00 C ATOM 613 NH1 ARG B 8 -7.858 1.501 8.916 1.00 0.00 N ATOM 614 NH2 ARG B 8 -7.412 -0.732 8.677 1.00 0.00 N ATOM 0 H ARG B 8 -12.033 4.132 3.645 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.462 4.002 4.875 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -11.369 2.516 5.391 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.319 1.870 3.763 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -10.208 0.254 5.051 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -8.908 1.141 4.280 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.411 2.366 6.274 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.920 1.900 7.034 1.00 0.00 H new ATOM 0 HE ARG B 8 -8.416 -0.465 6.428 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -8.225 2.375 8.540 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -7.441 1.482 9.847 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -7.433 -1.585 8.118 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -6.996 -0.742 9.608 1.00 0.00 H new ATOM 628 N VAL B 9 -9.797 3.034 1.726 1.00 0.00 N ATOM 629 CA VAL B 9 -9.093 2.771 0.478 1.00 0.00 C ATOM 630 C VAL B 9 -8.220 3.959 0.086 1.00 0.00 C ATOM 631 O VAL B 9 -7.040 3.798 -0.227 1.00 0.00 O ATOM 632 CB VAL B 9 -10.087 2.474 -0.669 1.00 0.00 C ATOM 633 CG1 VAL B 9 -9.364 2.337 -2.002 1.00 0.00 C ATOM 634 CG2 VAL B 9 -10.889 1.219 -0.373 1.00 0.00 C ATOM 0 H VAL B 9 -10.813 2.991 1.645 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.462 1.897 0.640 1.00 0.00 H new ATOM 0 HB VAL B 9 -10.773 3.318 -0.740 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -10.089 2.128 -2.789 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -8.839 3.265 -2.228 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -8.646 1.519 -1.944 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -11.582 1.028 -1.192 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.212 0.371 -0.266 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.449 1.355 0.552 1.00 0.00 H new ATOM 644 N GLN B 10 -8.811 5.150 0.107 1.00 0.00 N ATOM 645 CA GLN B 10 -8.095 6.374 -0.246 1.00 0.00 C ATOM 646 C GLN B 10 -6.881 6.576 0.653 1.00 0.00 C ATOM 647 O GLN B 10 -5.805 6.945 0.181 1.00 0.00 O ATOM 648 CB GLN B 10 -9.024 7.586 -0.147 1.00 0.00 C ATOM 649 CG GLN B 10 -10.175 7.562 -1.142 1.00 0.00 C ATOM 650 CD GLN B 10 -9.721 7.703 -2.583 1.00 0.00 C ATOM 651 OE1 GLN B 10 -9.010 6.853 -3.118 1.00 0.00 O ATOM 652 NE2 GLN B 10 -10.135 8.785 -3.222 1.00 0.00 N ATOM 0 H GLN B 10 -9.787 5.295 0.365 1.00 0.00 H new ATOM 0 HA GLN B 10 -7.750 6.274 -1.275 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -9.430 7.639 0.863 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -8.440 8.493 -0.303 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -10.724 6.627 -1.030 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -10.868 8.369 -0.905 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -10.724 9.466 -2.743 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -9.866 8.938 -4.194 1.00 0.00 H new ATOM 661 N ALA B 11 -7.060 6.324 1.943 1.00 0.00 N ATOM 662 CA ALA B 11 -5.982 6.467 2.909 1.00 0.00 C ATOM 663 C ALA B 11 -4.898 5.427 2.655 1.00 0.00 C ATOM 664 O ALA B 11 -3.707 5.739 2.674 1.00 0.00 O ATOM 665 CB ALA B 11 -6.527 6.337 4.324 1.00 0.00 C ATOM 0 H ALA B 11 -7.946 6.018 2.345 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.539 7.457 2.796 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.712 6.446 5.039 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -7.270 7.114 4.500 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.990 5.358 4.447 1.00 0.00 H new ATOM 671 N LEU B 12 -5.330 4.196 2.409 1.00 0.00 N ATOM 672 CA LEU B 12 -4.417 3.094 2.142 1.00 0.00 C ATOM 673 C LEU B 12 -3.601 3.345 0.885 1.00 0.00 C ATOM 674 O LEU B 12 -2.382 3.302 0.927 1.00 0.00 O ATOM 675 CB LEU B 12 -5.186 1.785 2.000 1.00 0.00 C ATOM 676 CG LEU B 12 -5.647 1.157 3.312 1.00 0.00 C ATOM 677 CD1 LEU B 12 -6.689 0.087 3.045 1.00 0.00 C ATOM 678 CD2 LEU B 12 -4.456 0.570 4.051 1.00 0.00 C ATOM 0 H LEU B 12 -6.316 3.936 2.389 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.734 3.021 2.988 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -6.060 1.962 1.373 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -4.556 1.068 1.474 1.00 0.00 H new ATOM 0 HG LEU B 12 -6.100 1.928 3.935 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -7.009 -0.353 3.990 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -7.548 0.533 2.543 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.260 -0.689 2.411 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.792 0.123 4.987 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -3.985 -0.194 3.433 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.735 1.359 4.264 1.00 0.00 H new ATOM 690 N LYS B 13 -4.279 3.611 -0.229 1.00 0.00 N ATOM 691 CA LYS B 13 -3.605 3.870 -1.500 1.00 0.00 C ATOM 692 C LYS B 13 -2.614 5.021 -1.365 1.00 0.00 C ATOM 693 O LYS B 13 -1.534 4.987 -1.952 1.00 0.00 O ATOM 694 CB LYS B 13 -4.630 4.176 -2.597 1.00 0.00 C ATOM 695 CG LYS B 13 -5.098 2.956 -3.391 1.00 0.00 C ATOM 696 CD LYS B 13 -5.532 1.806 -2.491 1.00 0.00 C ATOM 697 CE LYS B 13 -6.217 0.695 -3.276 1.00 0.00 C ATOM 698 NZ LYS B 13 -5.394 0.213 -4.418 1.00 0.00 N ATOM 0 H LYS B 13 -5.297 3.653 -0.278 1.00 0.00 H new ATOM 0 HA LYS B 13 -3.051 2.974 -1.779 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -5.499 4.651 -2.142 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -4.197 4.899 -3.289 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.929 3.243 -4.035 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -4.292 2.619 -4.042 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.662 1.401 -1.974 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -6.211 2.181 -1.725 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -6.430 -0.140 -2.608 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -7.175 1.056 -3.650 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -5.821 -0.648 -4.815 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -5.354 0.949 -5.152 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -4.431 0.001 -4.087 1.00 0.00 H new ATOM 712 N ALA B 14 -2.973 6.027 -0.574 1.00 0.00 N ATOM 713 CA ALA B 14 -2.091 7.169 -0.354 1.00 0.00 C ATOM 714 C ALA B 14 -0.828 6.728 0.385 1.00 0.00 C ATOM 715 O ALA B 14 0.283 7.157 0.057 1.00 0.00 O ATOM 716 CB ALA B 14 -2.809 8.262 0.424 1.00 0.00 C ATOM 0 H ALA B 14 -3.863 6.076 -0.077 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.804 7.574 -1.324 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.133 9.104 0.577 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.682 8.595 -0.138 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -3.127 7.872 1.391 1.00 0.00 H new ATOM 722 N ARG B 15 -1.006 5.854 1.370 1.00 0.00 N ATOM 723 CA ARG B 15 0.113 5.330 2.146 1.00 0.00 C ATOM 724 C ARG B 15 0.905 4.341 1.300 1.00 0.00 C ATOM 725 O ARG B 15 2.132 4.322 1.329 1.00 0.00 O ATOM 726 CB ARG B 15 -0.390 4.641 3.418 1.00 0.00 C ATOM 727 CG ARG B 15 0.719 4.086 4.299 1.00 0.00 C ATOM 728 CD ARG B 15 1.412 5.181 5.082 1.00 0.00 C ATOM 729 NE ARG B 15 2.562 4.671 5.825 1.00 0.00 N ATOM 730 CZ ARG B 15 3.170 5.340 6.801 1.00 0.00 C ATOM 731 NH1 ARG B 15 2.672 6.493 7.228 1.00 0.00 N ATOM 732 NH2 ARG B 15 4.261 4.836 7.367 1.00 0.00 N ATOM 0 H ARG B 15 -1.918 5.492 1.651 1.00 0.00 H new ATOM 0 HA ARG B 15 0.758 6.160 2.434 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -0.978 5.353 3.997 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -1.060 3.828 3.138 1.00 0.00 H new ATOM 0 HG2 ARG B 15 0.303 3.352 4.989 1.00 0.00 H new ATOM 0 HG3 ARG B 15 1.448 3.563 3.680 1.00 0.00 H new ATOM 0 HD2 ARG B 15 1.739 5.965 4.399 1.00 0.00 H new ATOM 0 HD3 ARG B 15 0.704 5.636 5.775 1.00 0.00 H new ATOM 0 HE ARG B 15 2.920 3.748 5.581 1.00 0.00 H new ATOM 0 HH11 ARG B 15 1.822 6.868 6.808 1.00 0.00 H new ATOM 0 HH12 ARG B 15 3.140 7.005 7.976 1.00 0.00 H new ATOM 0 HH21 ARG B 15 4.630 3.939 7.053 1.00 0.00 H new ATOM 0 HH22 ARG B 15 4.729 5.347 8.116 1.00 0.00 H new ATOM 746 N ASN B 16 0.177 3.533 0.539 1.00 0.00 N ATOM 747 CA ASN B 16 0.759 2.537 -0.342 1.00 0.00 C ATOM 748 C ASN B 16 1.656 3.205 -1.365 1.00 0.00 C ATOM 749 O ASN B 16 2.801 2.802 -1.559 1.00 0.00 O ATOM 750 CB ASN B 16 -0.356 1.752 -1.048 1.00 0.00 C ATOM 751 CG ASN B 16 -0.859 0.577 -0.227 1.00 0.00 C ATOM 752 OD1 ASN B 16 -1.274 0.735 0.918 1.00 0.00 O ATOM 753 ND2 ASN B 16 -0.849 -0.610 -0.816 1.00 0.00 N ATOM 0 H ASN B 16 -0.843 3.554 0.518 1.00 0.00 H new ATOM 0 HA ASN B 16 1.359 1.846 0.250 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.188 2.423 -1.261 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.013 1.388 -2.007 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -1.194 -1.430 -0.317 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.497 -0.704 -1.769 1.00 0.00 H new ATOM 760 N TYR B 17 1.132 4.242 -1.999 1.00 0.00 N ATOM 761 CA TYR B 17 1.878 4.992 -2.996 1.00 0.00 C ATOM 762 C TYR B 17 3.149 5.566 -2.376 1.00 0.00 C ATOM 763 O TYR B 17 4.226 5.509 -2.969 1.00 0.00 O ATOM 764 CB TYR B 17 1.006 6.124 -3.546 1.00 0.00 C ATOM 765 CG TYR B 17 1.410 6.622 -4.917 1.00 0.00 C ATOM 766 CD1 TYR B 17 2.422 6.006 -5.646 1.00 0.00 C ATOM 767 CD2 TYR B 17 0.769 7.714 -5.485 1.00 0.00 C ATOM 768 CE1 TYR B 17 2.780 6.466 -6.899 1.00 0.00 C ATOM 769 CE2 TYR B 17 1.121 8.179 -6.736 1.00 0.00 C ATOM 770 CZ TYR B 17 2.127 7.552 -7.439 1.00 0.00 C ATOM 771 OH TYR B 17 2.479 8.014 -8.687 1.00 0.00 O ATOM 0 H TYR B 17 0.185 4.585 -1.839 1.00 0.00 H new ATOM 0 HA TYR B 17 2.156 4.325 -3.812 1.00 0.00 H new ATOM 0 HB2 TYR B 17 -0.028 5.781 -3.589 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.036 6.960 -2.847 1.00 0.00 H new ATOM 0 HD1 TYR B 17 2.936 5.154 -5.226 1.00 0.00 H new ATOM 0 HD2 TYR B 17 -0.020 8.209 -4.938 1.00 0.00 H new ATOM 0 HE1 TYR B 17 3.568 5.976 -7.452 1.00 0.00 H new ATOM 0 HE2 TYR B 17 0.611 9.030 -7.162 1.00 0.00 H new ATOM 0 HH TYR B 17 1.921 8.785 -8.920 1.00 0.00 H new ATOM 781 N ALA B 18 3.008 6.108 -1.168 1.00 0.00 N ATOM 782 CA ALA B 18 4.130 6.694 -0.443 1.00 0.00 C ATOM 783 C ALA B 18 5.156 5.633 -0.046 1.00 0.00 C ATOM 784 O ALA B 18 6.356 5.813 -0.247 1.00 0.00 O ATOM 785 CB ALA B 18 3.633 7.425 0.795 1.00 0.00 C ATOM 0 H ALA B 18 2.120 6.153 -0.669 1.00 0.00 H new ATOM 0 HA ALA B 18 4.620 7.404 -1.109 1.00 0.00 H new ATOM 0 HB1 ALA B 18 4.480 7.858 1.327 1.00 0.00 H new ATOM 0 HB2 ALA B 18 2.947 8.219 0.498 1.00 0.00 H new ATOM 0 HB3 ALA B 18 3.115 6.723 1.448 1.00 0.00 H new ATOM 791 N ALA B 19 4.678 4.529 0.520 1.00 0.00 N ATOM 792 CA ALA B 19 5.546 3.442 0.954 1.00 0.00 C ATOM 793 C ALA B 19 6.331 2.866 -0.215 1.00 0.00 C ATOM 794 O ALA B 19 7.481 2.464 -0.055 1.00 0.00 O ATOM 795 CB ALA B 19 4.732 2.361 1.641 1.00 0.00 C ATOM 0 H ALA B 19 3.686 4.364 0.689 1.00 0.00 H new ATOM 0 HA ALA B 19 6.264 3.844 1.669 1.00 0.00 H new ATOM 0 HB1 ALA B 19 5.393 1.555 1.960 1.00 0.00 H new ATOM 0 HB2 ALA B 19 4.228 2.783 2.511 1.00 0.00 H new ATOM 0 HB3 ALA B 19 3.990 1.968 0.946 1.00 0.00 H new ATOM 801 N LYS B 20 5.721 2.848 -1.396 1.00 0.00 N ATOM 802 CA LYS B 20 6.400 2.338 -2.579 1.00 0.00 C ATOM 803 C LYS B 20 7.546 3.267 -2.959 1.00 0.00 C ATOM 804 O LYS B 20 8.567 2.825 -3.481 1.00 0.00 O ATOM 805 CB LYS B 20 5.420 2.154 -3.741 1.00 0.00 C ATOM 806 CG LYS B 20 4.413 1.048 -3.478 1.00 0.00 C ATOM 807 CD LYS B 20 3.426 0.875 -4.617 1.00 0.00 C ATOM 808 CE LYS B 20 2.367 -0.154 -4.258 1.00 0.00 C ATOM 809 NZ LYS B 20 1.407 -0.402 -5.367 1.00 0.00 N ATOM 0 H LYS B 20 4.769 3.177 -1.557 1.00 0.00 H new ATOM 0 HA LYS B 20 6.814 1.356 -2.350 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.890 3.090 -3.918 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.977 1.926 -4.650 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.943 0.110 -3.316 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.868 1.269 -2.560 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.951 1.830 -4.841 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.954 0.562 -5.518 1.00 0.00 H new ATOM 0 HE2 LYS B 20 2.854 -1.091 -3.988 1.00 0.00 H new ATOM 0 HE3 LYS B 20 1.820 0.186 -3.379 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 1.099 -1.395 -5.344 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 0.580 0.219 -5.256 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 1.869 -0.204 -6.277 1.00 0.00 H new ATOM 823 N GLN B 21 7.398 4.551 -2.633 1.00 0.00 N ATOM 824 CA GLN B 21 8.454 5.520 -2.890 1.00 0.00 C ATOM 825 C GLN B 21 9.555 5.296 -1.871 1.00 0.00 C ATOM 826 O GLN B 21 10.737 5.444 -2.171 1.00 0.00 O ATOM 827 CB GLN B 21 7.935 6.960 -2.802 1.00 0.00 C ATOM 828 CG GLN B 21 6.690 7.222 -3.633 1.00 0.00 C ATOM 829 CD GLN B 21 6.803 6.703 -5.055 1.00 0.00 C ATOM 830 OE1 GLN B 21 7.670 7.125 -5.820 1.00 0.00 O ATOM 831 NE2 GLN B 21 5.915 5.790 -5.420 1.00 0.00 N ATOM 0 H GLN B 21 6.563 4.939 -2.194 1.00 0.00 H new ATOM 0 HA GLN B 21 8.832 5.379 -3.903 1.00 0.00 H new ATOM 0 HB2 GLN B 21 7.719 7.194 -1.760 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.724 7.640 -3.124 1.00 0.00 H new ATOM 0 HG2 GLN B 21 5.832 6.755 -3.149 1.00 0.00 H new ATOM 0 HG3 GLN B 21 6.496 8.294 -3.658 1.00 0.00 H new ATOM 0 HE21 GLN B 21 5.213 5.467 -4.755 1.00 0.00 H new ATOM 0 HE22 GLN B 21 5.934 5.410 -6.366 1.00 0.00 H new ATOM 840 N LYS B 22 9.145 4.886 -0.672 1.00 0.00 N ATOM 841 CA LYS B 22 10.081 4.578 0.399 1.00 0.00 C ATOM 842 C LYS B 22 10.962 3.425 -0.042 1.00 0.00 C ATOM 843 O LYS B 22 12.179 3.467 0.111 1.00 0.00 O ATOM 844 CB LYS B 22 9.337 4.189 1.685 1.00 0.00 C ATOM 845 CG LYS B 22 8.583 5.330 2.353 1.00 0.00 C ATOM 846 CD LYS B 22 9.150 5.647 3.731 1.00 0.00 C ATOM 847 CE LYS B 22 9.082 4.449 4.670 1.00 0.00 C ATOM 848 NZ LYS B 22 7.689 4.116 5.087 1.00 0.00 N ATOM 0 H LYS B 22 8.165 4.760 -0.421 1.00 0.00 H new ATOM 0 HA LYS B 22 10.684 5.462 0.608 1.00 0.00 H new ATOM 0 HB2 LYS B 22 8.631 3.392 1.453 1.00 0.00 H new ATOM 0 HB3 LYS B 22 10.056 3.781 2.396 1.00 0.00 H new ATOM 0 HG2 LYS B 22 8.636 6.219 1.724 1.00 0.00 H new ATOM 0 HG3 LYS B 22 7.529 5.066 2.444 1.00 0.00 H new ATOM 0 HD2 LYS B 22 10.186 5.969 3.630 1.00 0.00 H new ATOM 0 HD3 LYS B 22 8.598 6.480 4.167 1.00 0.00 H new ATOM 0 HE2 LYS B 22 9.525 3.583 4.179 1.00 0.00 H new ATOM 0 HE3 LYS B 22 9.682 4.654 5.557 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 7.628 3.103 5.315 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 7.434 4.676 5.926 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 7.032 4.336 4.311 1.00 0.00 H new ATOM 862 N VAL B 23 10.326 2.408 -0.615 1.00 0.00 N ATOM 863 CA VAL B 23 11.029 1.236 -1.113 1.00 0.00 C ATOM 864 C VAL B 23 12.105 1.653 -2.114 1.00 0.00 C ATOM 865 O VAL B 23 13.268 1.267 -2.000 1.00 0.00 O ATOM 866 CB VAL B 23 10.061 0.244 -1.804 1.00 0.00 C ATOM 867 CG1 VAL B 23 10.810 -0.985 -2.297 1.00 0.00 C ATOM 868 CG2 VAL B 23 8.921 -0.154 -0.872 1.00 0.00 C ATOM 0 H VAL B 23 9.315 2.375 -0.746 1.00 0.00 H new ATOM 0 HA VAL B 23 11.485 0.741 -0.256 1.00 0.00 H new ATOM 0 HB VAL B 23 9.626 0.748 -2.667 1.00 0.00 H new ATOM 0 HG11 VAL B 23 10.111 -1.668 -2.779 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.574 -0.683 -3.013 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.283 -1.486 -1.452 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.258 -0.851 -1.385 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.329 -0.631 0.019 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.360 0.735 -0.583 1.00 0.00 H new ATOM 878 N GLN B 24 11.698 2.458 -3.087 1.00 0.00 N ATOM 879 CA GLN B 24 12.604 2.947 -4.118 1.00 0.00 C ATOM 880 C GLN B 24 13.724 3.793 -3.522 1.00 0.00 C ATOM 881 O GLN B 24 14.879 3.691 -3.934 1.00 0.00 O ATOM 882 CB GLN B 24 11.831 3.784 -5.134 1.00 0.00 C ATOM 883 CG GLN B 24 10.696 3.038 -5.818 1.00 0.00 C ATOM 884 CD GLN B 24 9.796 3.954 -6.629 1.00 0.00 C ATOM 885 OE1 GLN B 24 8.866 3.500 -7.294 1.00 0.00 O ATOM 886 NE2 GLN B 24 10.061 5.252 -6.575 1.00 0.00 N ATOM 0 H GLN B 24 10.738 2.788 -3.184 1.00 0.00 H new ATOM 0 HA GLN B 24 13.049 2.080 -4.607 1.00 0.00 H new ATOM 0 HB2 GLN B 24 11.424 4.661 -4.631 1.00 0.00 H new ATOM 0 HB3 GLN B 24 12.524 4.145 -5.894 1.00 0.00 H new ATOM 0 HG2 GLN B 24 11.113 2.272 -6.473 1.00 0.00 H new ATOM 0 HG3 GLN B 24 10.099 2.523 -5.065 1.00 0.00 H new ATOM 0 HE21 GLN B 24 10.841 5.590 -6.012 1.00 0.00 H new ATOM 0 HE22 GLN B 24 9.484 5.912 -7.096 1.00 0.00 H new ATOM 895 N ALA B 25 13.368 4.628 -2.557 1.00 0.00 N ATOM 896 CA ALA B 25 14.332 5.506 -1.905 1.00 0.00 C ATOM 897 C ALA B 25 15.360 4.700 -1.126 1.00 0.00 C ATOM 898 O ALA B 25 16.558 4.978 -1.177 1.00 0.00 O ATOM 899 CB ALA B 25 13.622 6.487 -0.983 1.00 0.00 C ATOM 0 H ALA B 25 12.414 4.717 -2.206 1.00 0.00 H new ATOM 0 HA ALA B 25 14.854 6.069 -2.679 1.00 0.00 H new ATOM 0 HB1 ALA B 25 14.357 7.134 -0.505 1.00 0.00 H new ATOM 0 HB2 ALA B 25 12.927 7.094 -1.563 1.00 0.00 H new ATOM 0 HB3 ALA B 25 13.073 5.936 -0.220 1.00 0.00 H new ATOM 905 N LEU B 26 14.884 3.697 -0.406 1.00 0.00 N ATOM 906 CA LEU B 26 15.759 2.846 0.388 1.00 0.00 C ATOM 907 C LEU B 26 16.666 2.013 -0.505 1.00 0.00 C ATOM 908 O LEU B 26 17.854 1.853 -0.219 1.00 0.00 O ATOM 909 CB LEU B 26 14.937 1.939 1.292 1.00 0.00 C ATOM 910 CG LEU B 26 13.997 2.667 2.242 1.00 0.00 C ATOM 911 CD1 LEU B 26 13.186 1.673 3.040 1.00 0.00 C ATOM 912 CD2 LEU B 26 14.779 3.579 3.164 1.00 0.00 C ATOM 0 H LEU B 26 13.895 3.451 -0.354 1.00 0.00 H new ATOM 0 HA LEU B 26 16.385 3.489 1.007 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.350 1.264 0.669 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.617 1.321 1.879 1.00 0.00 H new ATOM 0 HG LEU B 26 13.313 3.279 1.654 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.518 2.207 3.715 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.598 1.055 2.361 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.856 1.038 3.620 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.092 4.092 3.837 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.485 2.988 3.748 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.324 4.314 2.572 1.00 0.00 H new ATOM 924 N ARG B 27 16.112 1.499 -1.600 1.00 0.00 N ATOM 925 CA ARG B 27 16.894 0.705 -2.536 1.00 0.00 C ATOM 926 C ARG B 27 17.928 1.586 -3.224 1.00 0.00 C ATOM 927 O ARG B 27 18.985 1.118 -3.648 1.00 0.00 O ATOM 928 CB ARG B 27 15.981 0.021 -3.548 1.00 0.00 C ATOM 929 CG ARG B 27 15.476 -1.324 -3.059 1.00 0.00 C ATOM 930 CD ARG B 27 14.162 -1.713 -3.712 1.00 0.00 C ATOM 931 NE ARG B 27 13.751 -3.061 -3.324 1.00 0.00 N ATOM 932 CZ ARG B 27 14.295 -4.180 -3.803 1.00 0.00 C ATOM 933 NH1 ARG B 27 15.176 -4.137 -4.798 1.00 0.00 N ATOM 934 NH2 ARG B 27 13.933 -5.346 -3.294 1.00 0.00 N ATOM 0 H ARG B 27 15.132 1.618 -1.857 1.00 0.00 H new ATOM 0 HA ARG B 27 17.422 -0.076 -1.990 1.00 0.00 H new ATOM 0 HB2 ARG B 27 15.131 0.669 -3.762 1.00 0.00 H new ATOM 0 HB3 ARG B 27 16.521 -0.116 -4.485 1.00 0.00 H new ATOM 0 HG2 ARG B 27 16.224 -2.089 -3.267 1.00 0.00 H new ATOM 0 HG3 ARG B 27 15.347 -1.291 -1.977 1.00 0.00 H new ATOM 0 HD2 ARG B 27 13.388 -1.000 -3.429 1.00 0.00 H new ATOM 0 HD3 ARG B 27 14.263 -1.660 -4.796 1.00 0.00 H new ATOM 0 HE ARG B 27 12.998 -3.152 -2.642 1.00 0.00 H new ATOM 0 HH11 ARG B 27 15.443 -3.240 -5.204 1.00 0.00 H new ATOM 0 HH12 ARG B 27 15.585 -5.001 -5.155 1.00 0.00 H new ATOM 0 HH21 ARG B 27 13.244 -5.383 -2.543 1.00 0.00 H new ATOM 0 HH22 ARG B 27 14.343 -6.208 -3.653 1.00 0.00 H new ATOM 948 N HIS B 28 17.620 2.871 -3.294 1.00 0.00 N ATOM 949 CA HIS B 28 18.512 3.857 -3.885 1.00 0.00 C ATOM 950 C HIS B 28 19.646 4.150 -2.907 1.00 0.00 C ATOM 951 O HIS B 28 20.817 4.234 -3.285 1.00 0.00 O ATOM 952 CB HIS B 28 17.718 5.130 -4.183 1.00 0.00 C ATOM 953 CG HIS B 28 18.461 6.191 -4.945 1.00 0.00 C ATOM 954 ND1 HIS B 28 17.887 7.374 -5.360 1.00 0.00 N ATOM 955 CD2 HIS B 28 19.748 6.235 -5.373 1.00 0.00 C ATOM 956 CE1 HIS B 28 18.816 8.081 -6.011 1.00 0.00 C ATOM 957 NE2 HIS B 28 19.966 7.436 -6.049 1.00 0.00 N ATOM 0 H HIS B 28 16.745 3.260 -2.943 1.00 0.00 H new ATOM 0 HA HIS B 28 18.936 3.479 -4.815 1.00 0.00 H new ATOM 0 HB2 HIS B 28 16.827 4.858 -4.748 1.00 0.00 H new ATOM 0 HB3 HIS B 28 17.379 5.555 -3.239 1.00 0.00 H new ATOM 0 HD2 HIS B 28 20.486 5.463 -5.215 1.00 0.00 H new ATOM 0 HE1 HIS B 28 18.647 9.054 -6.449 1.00 0.00 H new ATOM 0 HE2 HIS B 28 20.834 7.750 -6.483 1.00 0.00 H new ATOM 965 N LYS B 29 19.271 4.290 -1.640 1.00 0.00 N ATOM 966 CA LYS B 29 20.213 4.559 -0.561 1.00 0.00 C ATOM 967 C LYS B 29 21.201 3.404 -0.432 1.00 0.00 C ATOM 968 O LYS B 29 22.417 3.603 -0.390 1.00 0.00 O ATOM 969 CB LYS B 29 19.446 4.740 0.754 1.00 0.00 C ATOM 970 CG LYS B 29 20.324 5.045 1.959 1.00 0.00 C ATOM 971 CD LYS B 29 19.553 4.890 3.265 1.00 0.00 C ATOM 972 CE LYS B 29 18.303 5.758 3.291 1.00 0.00 C ATOM 973 NZ LYS B 29 17.543 5.622 4.563 1.00 0.00 N ATOM 0 H LYS B 29 18.301 4.220 -1.332 1.00 0.00 H new ATOM 0 HA LYS B 29 20.766 5.471 -0.785 1.00 0.00 H new ATOM 0 HB2 LYS B 29 18.725 5.548 0.631 1.00 0.00 H new ATOM 0 HB3 LYS B 29 18.876 3.833 0.956 1.00 0.00 H new ATOM 0 HG2 LYS B 29 21.185 4.376 1.962 1.00 0.00 H new ATOM 0 HG3 LYS B 29 20.710 6.061 1.881 1.00 0.00 H new ATOM 0 HD2 LYS B 29 19.273 3.845 3.400 1.00 0.00 H new ATOM 0 HD3 LYS B 29 20.198 5.157 4.102 1.00 0.00 H new ATOM 0 HE2 LYS B 29 18.586 6.801 3.150 1.00 0.00 H new ATOM 0 HE3 LYS B 29 17.658 5.487 2.455 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 16.608 6.065 4.458 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 17.425 4.614 4.791 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 18.064 6.091 5.331 1.00 0.00 H new ATOM 987 N CYS B 30 20.662 2.199 -0.388 1.00 0.00 N ATOM 988 CA CYS B 30 21.474 0.996 -0.278 1.00 0.00 C ATOM 989 C CYS B 30 20.968 -0.086 -1.228 1.00 0.00 C ATOM 990 O CYS B 30 21.510 -0.271 -2.319 1.00 0.00 O ATOM 991 CB CYS B 30 21.478 0.478 1.167 1.00 0.00 C ATOM 992 SG CYS B 30 22.530 1.440 2.308 1.00 0.00 S ATOM 0 H CYS B 30 19.658 2.025 -0.427 1.00 0.00 H new ATOM 0 HA CYS B 30 22.496 1.250 -0.558 1.00 0.00 H new ATOM 0 HB2 CYS B 30 20.455 0.481 1.544 1.00 0.00 H new ATOM 0 HB3 CYS B 30 21.815 -0.559 1.168 1.00 0.00 H new ATOM 997 N GLY B 31 19.933 -0.801 -0.811 1.00 0.00 N ATOM 998 CA GLY B 31 19.382 -1.856 -1.631 1.00 0.00 C ATOM 999 C GLY B 31 19.588 -3.216 -0.998 1.00 0.00 C ATOM 1000 O GLY B 31 18.835 -3.618 -0.107 1.00 0.00 O ATOM 0 H GLY B 31 19.464 -0.667 0.085 1.00 0.00 H new ATOM 0 HA2 GLY B 31 18.317 -1.682 -1.783 1.00 0.00 H new ATOM 0 HA3 GLY B 31 19.851 -1.836 -2.615 1.00 0.00 H new HETATM 1004 N NH2 B 32 20.626 -3.916 -1.427 1.00 0.00 N TER 1007 NH2 B 32