USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 346 hydrogens (0 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 Single : A 5 GLN : amide:sc= -0.266 K(o=-0.27,f=-1.1) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -119:sc= 0.222! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.174 K(o=-0.17,f=-0.93) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 19 TYR OH : rot -172:sc= 0.366 USER MOD Single : A 21 ASN : amide:sc= 0.499 K(o=0.5,f=-0.021) USER MOD Single : B 1 PHE N :NH3+ -142:sc= 1.47 (180deg=0.0983) USER MOD Single : B 3 ASN : amide:sc= -6.45! C(o=-6.5!,f=-7!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : B 5 HIS : no HD1:sc= -3.85 K(o=-3.8,f=-2.5) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 30:sc= -2.32! USER MOD Single : B 27 THR OG1 : rot 31:sc= 0.192 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.644 4.891 3.286 1.00 0.00 N ATOM 11 CA ILE A 2 -6.402 4.177 2.000 1.00 0.00 C ATOM 12 C ILE A 2 -6.175 5.201 0.886 1.00 0.00 C ATOM 13 O ILE A 2 -5.080 5.692 0.695 1.00 0.00 O ATOM 14 CB ILE A 2 -7.612 3.303 1.661 1.00 0.00 C ATOM 15 CG1 ILE A 2 -7.667 2.108 2.618 1.00 0.00 C ATOM 16 CG2 ILE A 2 -7.486 2.803 0.221 1.00 0.00 C ATOM 17 CD1 ILE A 2 -6.556 1.117 2.267 1.00 0.00 C ATOM 0 HA ILE A 2 -5.520 3.544 2.095 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.526 3.888 1.765 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.553 2.448 3.647 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.639 1.619 2.550 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.346 2.180 -0.024 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.449 3.655 -0.458 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.573 2.217 0.118 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.597 0.268 2.949 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.690 0.767 1.243 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.588 1.609 2.358 1.00 0.00 H new ATOM 29 N VAL A 3 -7.203 5.531 0.155 1.00 0.00 N ATOM 30 CA VAL A 3 -7.056 6.528 -0.941 1.00 0.00 C ATOM 31 C VAL A 3 -6.497 7.818 -0.356 1.00 0.00 C ATOM 32 O VAL A 3 -5.589 8.423 -0.889 1.00 0.00 O ATOM 33 CB VAL A 3 -8.439 6.776 -1.575 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.613 8.247 -1.976 1.00 0.00 C ATOM 35 CG2 VAL A 3 -8.580 5.902 -2.819 1.00 0.00 C ATOM 0 H VAL A 3 -8.143 5.151 0.270 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.375 6.161 -1.709 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.204 6.527 -0.840 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.598 8.389 -2.420 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.519 8.879 -1.093 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.846 8.520 -2.701 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -9.556 6.071 -3.274 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.797 6.157 -3.534 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.487 4.853 -2.539 1.00 0.00 H new ATOM 45 N GLU A 4 -7.052 8.241 0.733 1.00 0.00 N ATOM 46 CA GLU A 4 -6.582 9.499 1.367 1.00 0.00 C ATOM 47 C GLU A 4 -5.087 9.397 1.677 1.00 0.00 C ATOM 48 O GLU A 4 -4.403 10.394 1.811 1.00 0.00 O ATOM 49 CB GLU A 4 -7.361 9.738 2.663 1.00 0.00 C ATOM 50 CG GLU A 4 -7.324 11.226 3.016 1.00 0.00 C ATOM 51 CD GLU A 4 -7.848 11.423 4.440 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.752 10.698 4.822 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.337 12.295 5.124 1.00 0.00 O ATOM 0 H GLU A 4 -7.816 7.770 1.218 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.749 10.331 0.683 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.393 9.407 2.545 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.928 9.151 3.473 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.305 11.605 2.936 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.932 11.794 2.311 1.00 0.00 H new ATOM 60 N GLN A 5 -4.575 8.205 1.799 1.00 0.00 N ATOM 61 CA GLN A 5 -3.125 8.048 2.110 1.00 0.00 C ATOM 62 C GLN A 5 -2.360 7.569 0.873 1.00 0.00 C ATOM 63 O GLN A 5 -1.170 7.780 0.754 1.00 0.00 O ATOM 64 CB GLN A 5 -2.953 7.031 3.241 1.00 0.00 C ATOM 65 CG GLN A 5 -1.659 7.326 4.002 1.00 0.00 C ATOM 66 CD GLN A 5 -1.985 7.642 5.463 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.900 7.077 6.028 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.269 8.525 6.103 1.00 0.00 N ATOM 0 H GLN A 5 -5.095 7.334 1.697 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.726 9.014 2.418 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.805 7.078 3.919 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.925 6.020 2.834 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.988 6.469 3.946 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.140 8.168 3.544 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.501 8.999 5.629 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.477 8.741 7.078 1.00 0.00 H new ATOM 77 N CYS A 6 -3.021 6.907 -0.036 1.00 0.00 N ATOM 78 CA CYS A 6 -2.303 6.401 -1.245 1.00 0.00 C ATOM 79 C CYS A 6 -2.639 7.245 -2.479 1.00 0.00 C ATOM 80 O CYS A 6 -1.844 7.357 -3.391 1.00 0.00 O ATOM 81 CB CYS A 6 -2.695 4.947 -1.502 1.00 0.00 C ATOM 82 SG CYS A 6 -2.634 4.023 0.050 1.00 0.00 S ATOM 0 H CYS A 6 -4.018 6.695 0.003 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.231 6.471 -1.061 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.698 4.899 -1.927 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.018 4.500 -2.230 1.00 0.00 H new ATOM 87 N CYS A 7 -3.797 7.839 -2.531 1.00 0.00 N ATOM 88 CA CYS A 7 -4.134 8.663 -3.728 1.00 0.00 C ATOM 89 C CYS A 7 -3.642 10.092 -3.505 1.00 0.00 C ATOM 90 O CYS A 7 -2.691 10.532 -4.120 1.00 0.00 O ATOM 91 CB CYS A 7 -5.647 8.672 -3.951 1.00 0.00 C ATOM 92 SG CYS A 7 -6.025 9.513 -5.512 1.00 0.00 S ATOM 0 H CYS A 7 -4.516 7.793 -1.809 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.651 8.237 -4.607 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.028 7.651 -3.975 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.144 9.178 -3.124 1.00 0.00 H new ATOM 97 N THR A 8 -4.275 10.817 -2.625 1.00 0.00 N ATOM 98 CA THR A 8 -3.834 12.215 -2.360 1.00 0.00 C ATOM 99 C THR A 8 -2.342 12.213 -2.026 1.00 0.00 C ATOM 100 O THR A 8 -1.669 13.219 -2.127 1.00 0.00 O ATOM 101 CB THR A 8 -4.625 12.789 -1.183 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.014 12.590 -1.407 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.335 14.286 -1.054 1.00 0.00 C ATOM 0 H THR A 8 -5.077 10.503 -2.079 1.00 0.00 H new ATOM 0 HA THR A 8 -4.011 12.830 -3.242 1.00 0.00 H new ATOM 0 HB THR A 8 -4.329 12.284 -0.264 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.523 12.955 -0.653 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.899 14.695 -0.215 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.269 14.437 -0.883 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.630 14.794 -1.972 1.00 0.00 H new ATOM 111 N SER A 9 -1.820 11.084 -1.641 1.00 0.00 N ATOM 112 CA SER A 9 -0.371 11.000 -1.312 1.00 0.00 C ATOM 113 C SER A 9 0.064 9.537 -1.376 1.00 0.00 C ATOM 114 O SER A 9 -0.557 8.725 -2.030 1.00 0.00 O ATOM 115 CB SER A 9 -0.130 11.555 0.093 1.00 0.00 C ATOM 116 OG SER A 9 1.235 11.372 0.444 1.00 0.00 O ATOM 0 H SER A 9 -2.337 10.211 -1.539 1.00 0.00 H new ATOM 0 HA SER A 9 0.208 11.586 -2.026 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.387 12.614 0.127 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.773 11.048 0.812 1.00 0.00 H new ATOM 0 HG SER A 9 1.295 10.802 1.239 1.00 0.00 H new ATOM 122 N ILE A 10 1.128 9.195 -0.711 1.00 0.00 N ATOM 123 CA ILE A 10 1.601 7.785 -0.747 1.00 0.00 C ATOM 124 C ILE A 10 1.419 7.145 0.631 1.00 0.00 C ATOM 125 O ILE A 10 1.508 7.803 1.650 1.00 0.00 O ATOM 126 CB ILE A 10 3.075 7.774 -1.149 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.240 8.587 -2.437 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.531 6.334 -1.395 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.607 10.034 -2.094 1.00 0.00 C ATOM 0 H ILE A 10 1.691 9.829 -0.144 1.00 0.00 H new ATOM 0 HA ILE A 10 1.023 7.213 -1.472 1.00 0.00 H new ATOM 0 HB ILE A 10 3.678 8.209 -0.352 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.016 8.144 -3.061 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.315 8.564 -3.014 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.583 6.329 -1.682 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.401 5.750 -0.484 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.935 5.895 -2.195 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.723 10.608 -3.014 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.816 10.476 -1.488 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.543 10.049 -1.536 1.00 0.00 H new ATOM 141 N CYS A 11 1.158 5.866 0.670 1.00 0.00 N ATOM 142 CA CYS A 11 0.965 5.181 1.984 1.00 0.00 C ATOM 143 C CYS A 11 2.136 4.238 2.245 1.00 0.00 C ATOM 144 O CYS A 11 3.134 4.262 1.553 1.00 0.00 O ATOM 145 CB CYS A 11 -0.345 4.380 1.984 1.00 0.00 C ATOM 146 SG CYS A 11 -0.663 3.690 0.343 1.00 0.00 S ATOM 0 H CYS A 11 1.070 5.265 -0.149 1.00 0.00 H new ATOM 0 HA CYS A 11 0.917 5.936 2.769 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.287 3.576 2.718 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.172 5.024 2.281 1.00 0.00 H new ATOM 151 N SER A 12 2.025 3.409 3.246 1.00 0.00 N ATOM 152 CA SER A 12 3.136 2.468 3.557 1.00 0.00 C ATOM 153 C SER A 12 3.077 1.276 2.605 1.00 0.00 C ATOM 154 O SER A 12 2.092 0.568 2.542 1.00 0.00 O ATOM 155 CB SER A 12 3.002 1.978 4.998 1.00 0.00 C ATOM 156 OG SER A 12 4.272 2.032 5.634 1.00 0.00 O ATOM 0 H SER A 12 1.214 3.343 3.861 1.00 0.00 H new ATOM 0 HA SER A 12 4.090 2.981 3.436 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.285 2.596 5.539 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.618 0.958 5.013 1.00 0.00 H new ATOM 0 HG SER A 12 4.188 1.720 6.559 1.00 0.00 H new ATOM 162 N LEU A 13 4.128 1.045 1.865 1.00 0.00 N ATOM 163 CA LEU A 13 4.135 -0.107 0.920 1.00 0.00 C ATOM 164 C LEU A 13 3.554 -1.328 1.628 1.00 0.00 C ATOM 165 O LEU A 13 2.726 -2.037 1.090 1.00 0.00 O ATOM 166 CB LEU A 13 5.575 -0.396 0.475 1.00 0.00 C ATOM 167 CG LEU A 13 5.614 -1.647 -0.414 1.00 0.00 C ATOM 168 CD1 LEU A 13 5.541 -2.901 0.461 1.00 0.00 C ATOM 169 CD2 LEU A 13 4.431 -1.632 -1.386 1.00 0.00 C ATOM 0 H LEU A 13 4.981 1.604 1.874 1.00 0.00 H new ATOM 0 HA LEU A 13 3.534 0.127 0.041 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.973 0.459 -0.071 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.211 -0.541 1.348 1.00 0.00 H new ATOM 0 HG LEU A 13 6.545 -1.653 -0.982 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.569 -3.788 -0.172 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.389 -2.917 1.146 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.613 -2.892 1.033 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.465 -2.522 -2.014 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.498 -1.620 -0.823 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.487 -0.743 -2.014 1.00 0.00 H new ATOM 181 N TYR A 14 3.973 -1.574 2.840 1.00 0.00 N ATOM 182 CA TYR A 14 3.437 -2.741 3.590 1.00 0.00 C ATOM 183 C TYR A 14 1.927 -2.586 3.715 1.00 0.00 C ATOM 184 O TYR A 14 1.165 -3.487 3.421 1.00 0.00 O ATOM 185 CB TYR A 14 4.063 -2.783 4.988 1.00 0.00 C ATOM 186 CG TYR A 14 4.034 -4.198 5.513 1.00 0.00 C ATOM 187 CD1 TYR A 14 2.857 -4.710 6.074 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.181 -5.001 5.436 1.00 0.00 C ATOM 189 CE1 TYR A 14 2.825 -6.025 6.559 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.148 -6.316 5.923 1.00 0.00 C ATOM 191 CZ TYR A 14 3.970 -6.828 6.484 1.00 0.00 C ATOM 192 OH TYR A 14 3.937 -8.123 6.960 1.00 0.00 O ATOM 0 H TYR A 14 4.664 -1.016 3.342 1.00 0.00 H new ATOM 0 HA TYR A 14 3.676 -3.665 3.063 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.090 -2.420 4.949 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.517 -2.123 5.662 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.974 -4.091 6.133 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.088 -4.608 5.002 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.917 -6.419 6.991 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.031 -6.935 5.866 1.00 0.00 H new ATOM 0 HH TYR A 14 4.814 -8.541 6.831 1.00 0.00 H new ATOM 202 N GLN A 15 1.496 -1.439 4.139 1.00 0.00 N ATOM 203 CA GLN A 15 0.035 -1.189 4.284 1.00 0.00 C ATOM 204 C GLN A 15 -0.641 -1.368 2.927 1.00 0.00 C ATOM 205 O GLN A 15 -1.765 -1.822 2.832 1.00 0.00 O ATOM 206 CB GLN A 15 -0.188 0.239 4.790 1.00 0.00 C ATOM 207 CG GLN A 15 -1.684 0.558 4.789 1.00 0.00 C ATOM 208 CD GLN A 15 -2.092 1.091 6.164 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.320 1.758 6.823 1.00 0.00 O ATOM 210 NE2 GLN A 15 -3.283 0.827 6.625 1.00 0.00 N ATOM 0 H GLN A 15 2.095 -0.654 4.395 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.392 -1.893 4.998 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.216 0.346 5.797 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.345 0.947 4.156 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.909 1.296 4.019 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.258 -0.337 4.549 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.931 0.267 6.072 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.566 1.181 7.539 1.00 0.00 H new ATOM 219 N LEU A 16 0.044 -1.022 1.878 1.00 0.00 N ATOM 220 CA LEU A 16 -0.538 -1.177 0.517 1.00 0.00 C ATOM 221 C LEU A 16 -0.665 -2.662 0.199 1.00 0.00 C ATOM 222 O LEU A 16 -1.685 -3.131 -0.267 1.00 0.00 O ATOM 223 CB LEU A 16 0.386 -0.510 -0.505 1.00 0.00 C ATOM 224 CG LEU A 16 0.042 -0.992 -1.916 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.425 0.088 -2.922 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.827 -2.266 -2.229 1.00 0.00 C ATOM 0 H LEU A 16 0.988 -0.636 1.903 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.521 -0.708 0.476 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.284 0.574 -0.447 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.425 -0.745 -0.275 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.027 -1.197 -1.978 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.182 -0.250 -3.929 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.128 1.002 -2.703 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.495 0.286 -2.854 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.580 -2.608 -3.234 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.895 -2.059 -2.168 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.566 -3.041 -1.508 1.00 0.00 H new ATOM 238 N GLU A 17 0.369 -3.402 0.458 1.00 0.00 N ATOM 239 CA GLU A 17 0.331 -4.862 0.186 1.00 0.00 C ATOM 240 C GLU A 17 -0.890 -5.451 0.879 1.00 0.00 C ATOM 241 O GLU A 17 -1.500 -6.390 0.407 1.00 0.00 O ATOM 242 CB GLU A 17 1.602 -5.510 0.728 1.00 0.00 C ATOM 243 CG GLU A 17 1.545 -7.022 0.497 1.00 0.00 C ATOM 244 CD GLU A 17 1.164 -7.722 1.804 1.00 0.00 C ATOM 245 OE1 GLU A 17 0.583 -7.069 2.654 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.459 -8.899 1.931 1.00 0.00 O ATOM 0 H GLU A 17 1.246 -3.058 0.849 1.00 0.00 H new ATOM 0 HA GLU A 17 0.270 -5.047 -0.886 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.477 -5.089 0.233 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.705 -5.298 1.792 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.816 -7.255 -0.279 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.511 -7.384 0.146 1.00 0.00 H new ATOM 253 N ASN A 18 -1.260 -4.886 1.988 1.00 0.00 N ATOM 254 CA ASN A 18 -2.456 -5.383 2.717 1.00 0.00 C ATOM 255 C ASN A 18 -3.662 -5.303 1.784 1.00 0.00 C ATOM 256 O ASN A 18 -4.679 -5.930 2.001 1.00 0.00 O ATOM 257 CB ASN A 18 -2.701 -4.505 3.940 1.00 0.00 C ATOM 258 CG ASN A 18 -2.557 -5.346 5.209 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.533 -5.961 5.430 1.00 0.00 O ATOM 260 ND2 ASN A 18 -3.546 -5.399 6.055 1.00 0.00 N ATOM 0 H ASN A 18 -0.784 -4.097 2.425 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.300 -6.413 3.038 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.990 -3.679 3.956 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.698 -4.067 3.893 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.461 -5.957 6.904 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.405 -4.882 5.868 1.00 0.00 H new ATOM 267 N TYR A 19 -3.544 -4.527 0.741 1.00 0.00 N ATOM 268 CA TYR A 19 -4.663 -4.382 -0.231 1.00 0.00 C ATOM 269 C TYR A 19 -4.900 -5.709 -0.962 1.00 0.00 C ATOM 270 O TYR A 19 -5.818 -5.832 -1.748 1.00 0.00 O ATOM 271 CB TYR A 19 -4.304 -3.297 -1.255 1.00 0.00 C ATOM 272 CG TYR A 19 -4.088 -1.968 -0.559 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.339 -1.838 0.816 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.634 -0.862 -1.291 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.136 -0.608 1.454 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.430 0.369 -0.651 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.681 0.495 0.720 1.00 0.00 C ATOM 278 OH TYR A 19 -3.480 1.707 1.349 1.00 0.00 O ATOM 0 H TYR A 19 -2.711 -3.982 0.519 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.570 -4.103 0.305 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.402 -3.583 -1.796 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.102 -3.204 -1.992 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.689 -2.688 1.383 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.441 -0.958 -2.349 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.330 -0.510 2.512 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.079 1.220 -1.216 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.293 2.397 0.678 1.00 0.00 H new ATOM 288 N CYS A 20 -4.081 -6.700 -0.719 1.00 0.00 N ATOM 289 CA CYS A 20 -4.271 -8.009 -1.407 1.00 0.00 C ATOM 290 C CYS A 20 -5.690 -8.513 -1.176 1.00 0.00 C ATOM 291 O CYS A 20 -6.570 -7.785 -0.764 1.00 0.00 O ATOM 292 CB CYS A 20 -3.286 -9.040 -0.854 1.00 0.00 C ATOM 293 SG CYS A 20 -2.361 -9.785 -2.220 1.00 0.00 S ATOM 0 H CYS A 20 -3.291 -6.658 -0.075 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.096 -7.870 -2.474 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.600 -8.564 -0.153 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.822 -9.811 -0.301 1.00 0.00 H new ATOM 298 N ASN A 21 -5.913 -9.764 -1.440 1.00 0.00 N ATOM 299 CA ASN A 21 -7.272 -10.340 -1.243 1.00 0.00 C ATOM 300 C ASN A 21 -7.316 -11.105 0.080 1.00 0.00 C ATOM 301 O ASN A 21 -6.291 -11.644 0.465 1.00 0.00 O ATOM 302 CB ASN A 21 -7.591 -11.292 -2.398 1.00 0.00 C ATOM 303 CG ASN A 21 -9.106 -11.349 -2.609 1.00 0.00 C ATOM 304 OD1 ASN A 21 -9.579 -11.245 -3.724 1.00 0.00 O ATOM 305 ND2 ASN A 21 -9.892 -11.509 -1.580 1.00 0.00 N ATOM 306 OXT ASN A 21 -8.374 -11.139 0.688 1.00 0.00 O ATOM 0 H ASN A 21 -5.211 -10.419 -1.786 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.009 -9.537 -1.219 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.099 -10.953 -3.309 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.206 -12.288 -2.179 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.903 -11.547 -1.711 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -9.496 -11.596 -0.644 1.00 0.00 H new ATOM 314 N PHE B 1 5.038 2.769 -5.609 1.00 0.00 N ATOM 315 CA PHE B 1 4.951 3.102 -4.159 1.00 0.00 C ATOM 316 C PHE B 1 6.282 3.697 -3.693 1.00 0.00 C ATOM 317 O PHE B 1 6.891 3.219 -2.757 1.00 0.00 O ATOM 318 CB PHE B 1 4.650 1.829 -3.361 1.00 0.00 C ATOM 319 CG PHE B 1 5.533 0.706 -3.848 1.00 0.00 C ATOM 320 CD1 PHE B 1 5.114 -0.105 -4.912 1.00 0.00 C ATOM 321 CD2 PHE B 1 6.772 0.473 -3.235 1.00 0.00 C ATOM 322 CE1 PHE B 1 5.934 -1.147 -5.364 1.00 0.00 C ATOM 323 CE2 PHE B 1 7.592 -0.570 -3.687 1.00 0.00 C ATOM 324 CZ PHE B 1 7.173 -1.380 -4.750 1.00 0.00 C ATOM 0 H1 PHE B 1 4.132 2.987 -6.070 1.00 0.00 H new ATOM 0 H2 PHE B 1 5.794 3.331 -6.049 1.00 0.00 H new ATOM 0 H3 PHE B 1 5.249 1.757 -5.721 1.00 0.00 H new ATOM 0 HA PHE B 1 4.154 3.827 -3.998 1.00 0.00 H new ATOM 0 HB2 PHE B 1 4.820 2.005 -2.299 1.00 0.00 H new ATOM 0 HB3 PHE B 1 3.601 1.556 -3.475 1.00 0.00 H new ATOM 0 HD1 PHE B 1 4.159 0.074 -5.383 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.095 1.097 -2.415 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.612 -1.771 -6.185 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.547 -0.749 -3.216 1.00 0.00 H new ATOM 0 HZ PHE B 1 7.804 -2.184 -5.097 1.00 0.00 H new ATOM 336 N VAL B 2 6.739 4.738 -4.337 1.00 0.00 N ATOM 337 CA VAL B 2 8.031 5.357 -3.923 1.00 0.00 C ATOM 338 C VAL B 2 7.742 6.576 -3.075 1.00 0.00 C ATOM 339 O VAL B 2 8.344 6.816 -2.049 1.00 0.00 O ATOM 340 CB VAL B 2 8.860 5.728 -5.175 1.00 0.00 C ATOM 341 CG1 VAL B 2 8.405 4.874 -6.357 1.00 0.00 C ATOM 342 CG2 VAL B 2 8.676 7.209 -5.544 1.00 0.00 C ATOM 0 H VAL B 2 6.276 5.185 -5.128 1.00 0.00 H new ATOM 0 HA VAL B 2 8.615 4.651 -3.333 1.00 0.00 H new ATOM 0 HB VAL B 2 9.911 5.547 -4.950 1.00 0.00 H new ATOM 0 HG11 VAL B 2 8.988 5.135 -7.240 1.00 0.00 H new ATOM 0 HG12 VAL B 2 8.553 3.820 -6.122 1.00 0.00 H new ATOM 0 HG13 VAL B 2 7.349 5.057 -6.553 1.00 0.00 H new ATOM 0 HG21 VAL B 2 9.271 7.440 -6.428 1.00 0.00 H new ATOM 0 HG22 VAL B 2 7.624 7.404 -5.753 1.00 0.00 H new ATOM 0 HG23 VAL B 2 9.003 7.834 -4.713 1.00 0.00 H new ATOM 352 N ASN B 3 6.798 7.308 -3.525 1.00 0.00 N ATOM 353 CA ASN B 3 6.349 8.551 -2.821 1.00 0.00 C ATOM 354 C ASN B 3 5.810 9.557 -3.843 1.00 0.00 C ATOM 355 O ASN B 3 6.150 10.724 -3.814 1.00 0.00 O ATOM 356 CB ASN B 3 7.512 9.192 -2.060 1.00 0.00 C ATOM 357 CG ASN B 3 8.755 9.239 -2.949 1.00 0.00 C ATOM 358 OD1 ASN B 3 9.734 8.572 -2.682 1.00 0.00 O ATOM 359 ND2 ASN B 3 8.759 10.011 -4.002 1.00 0.00 N ATOM 0 H ASN B 3 6.286 7.106 -4.384 1.00 0.00 H new ATOM 0 HA ASN B 3 5.566 8.280 -2.113 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.241 10.200 -1.746 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.723 8.622 -1.155 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.584 10.054 -4.600 1.00 0.00 H new ATOM 0 HD22 ASN B 3 7.937 10.571 -4.227 1.00 0.00 H new ATOM 366 N GLN B 4 4.975 9.121 -4.747 1.00 0.00 N ATOM 367 CA GLN B 4 4.423 10.063 -5.767 1.00 0.00 C ATOM 368 C GLN B 4 2.941 9.755 -6.021 1.00 0.00 C ATOM 369 O GLN B 4 2.543 9.472 -7.133 1.00 0.00 O ATOM 370 CB GLN B 4 5.204 9.909 -7.074 1.00 0.00 C ATOM 371 CG GLN B 4 6.192 11.067 -7.215 1.00 0.00 C ATOM 372 CD GLN B 4 6.287 11.479 -8.685 1.00 0.00 C ATOM 373 OE1 GLN B 4 5.319 11.928 -9.265 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.421 11.345 -9.316 1.00 0.00 N ATOM 0 H GLN B 4 4.651 8.157 -4.825 1.00 0.00 H new ATOM 0 HA GLN B 4 4.517 11.084 -5.398 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.737 8.958 -7.082 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.518 9.897 -7.921 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.866 11.913 -6.609 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.173 10.769 -6.845 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.234 10.968 -8.829 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.494 11.617 -10.296 1.00 0.00 H new ATOM 383 N HIS B 5 2.125 9.821 -5.001 1.00 0.00 N ATOM 384 CA HIS B 5 0.669 9.540 -5.176 1.00 0.00 C ATOM 385 C HIS B 5 0.478 8.173 -5.837 1.00 0.00 C ATOM 386 O HIS B 5 1.389 7.617 -6.413 1.00 0.00 O ATOM 387 CB HIS B 5 0.038 10.633 -6.040 1.00 0.00 C ATOM 388 CG HIS B 5 0.239 11.962 -5.367 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.403 12.682 -5.532 1.00 0.00 N ATOM 390 CD2 HIS B 5 -0.566 12.673 -4.522 1.00 0.00 C ATOM 391 CE1 HIS B 5 1.276 13.792 -4.792 1.00 0.00 C ATOM 392 NE2 HIS B 5 0.088 13.831 -4.155 1.00 0.00 N ATOM 0 H HIS B 5 2.406 10.059 -4.050 1.00 0.00 H new ATOM 0 HA HIS B 5 0.183 9.529 -4.200 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.492 10.640 -7.031 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -1.025 10.437 -6.178 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -1.552 12.377 -4.195 1.00 0.00 H new ATOM 0 HE1 HIS B 5 2.031 14.560 -4.715 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -0.255 14.563 -3.533 1.00 0.00 H new ATOM 400 N LEU B 6 -0.702 7.619 -5.744 1.00 0.00 N ATOM 401 CA LEU B 6 -0.949 6.279 -6.351 1.00 0.00 C ATOM 402 C LEU B 6 -2.411 6.168 -6.772 1.00 0.00 C ATOM 403 O LEU B 6 -2.741 5.928 -7.921 1.00 0.00 O ATOM 404 CB LEU B 6 -0.655 5.205 -5.303 1.00 0.00 C ATOM 405 CG LEU B 6 0.841 5.161 -5.016 1.00 0.00 C ATOM 406 CD1 LEU B 6 1.126 5.898 -3.709 1.00 0.00 C ATOM 407 CD2 LEU B 6 1.281 3.705 -4.885 1.00 0.00 C ATOM 0 H LEU B 6 -1.505 8.037 -5.274 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.308 6.147 -7.223 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -1.205 5.418 -4.386 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.995 4.233 -5.660 1.00 0.00 H new ATOM 0 HG LEU B 6 1.388 5.638 -5.829 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.195 5.869 -3.500 1.00 0.00 H new ATOM 0 HD12 LEU B 6 0.802 6.935 -3.798 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.584 5.417 -2.895 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.351 3.665 -4.680 1.00 0.00 H new ATOM 0 HD22 LEU B 6 0.737 3.233 -4.067 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.070 3.176 -5.815 1.00 0.00 H new ATOM 419 N CYS B 7 -3.283 6.330 -5.830 1.00 0.00 N ATOM 420 CA CYS B 7 -4.740 6.236 -6.123 1.00 0.00 C ATOM 421 C CYS B 7 -5.092 4.802 -6.531 1.00 0.00 C ATOM 422 O CYS B 7 -4.421 3.859 -6.160 1.00 0.00 O ATOM 423 CB CYS B 7 -5.100 7.203 -7.252 1.00 0.00 C ATOM 424 SG CYS B 7 -4.596 8.883 -6.798 1.00 0.00 S ATOM 0 H CYS B 7 -3.052 6.526 -4.856 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.307 6.502 -5.231 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.605 6.901 -8.175 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -6.173 7.173 -7.442 1.00 0.00 H new ATOM 429 N GLY B 8 -6.148 4.628 -7.279 1.00 0.00 N ATOM 430 CA GLY B 8 -6.558 3.255 -7.697 1.00 0.00 C ATOM 431 C GLY B 8 -5.486 2.608 -8.584 1.00 0.00 C ATOM 432 O GLY B 8 -4.675 1.833 -8.123 1.00 0.00 O ATOM 0 H GLY B 8 -6.747 5.380 -7.620 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.727 2.637 -6.815 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.503 3.303 -8.238 1.00 0.00 H new ATOM 436 N SER B 9 -5.506 2.900 -9.858 1.00 0.00 N ATOM 437 CA SER B 9 -4.521 2.285 -10.803 1.00 0.00 C ATOM 438 C SER B 9 -3.149 2.091 -10.148 1.00 0.00 C ATOM 439 O SER B 9 -2.684 0.977 -10.014 1.00 0.00 O ATOM 440 CB SER B 9 -4.368 3.175 -12.030 1.00 0.00 C ATOM 441 OG SER B 9 -4.127 2.364 -13.171 1.00 0.00 O ATOM 0 H SER B 9 -6.168 3.544 -10.290 1.00 0.00 H new ATOM 0 HA SER B 9 -4.902 1.305 -11.089 1.00 0.00 H new ATOM 0 HB2 SER B 9 -5.269 3.770 -12.176 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.544 3.874 -11.886 1.00 0.00 H new ATOM 0 HG SER B 9 -4.030 2.934 -13.963 1.00 0.00 H new ATOM 447 N ASP B 10 -2.478 3.147 -9.757 1.00 0.00 N ATOM 448 CA ASP B 10 -1.135 2.954 -9.143 1.00 0.00 C ATOM 449 C ASP B 10 -1.224 1.842 -8.107 1.00 0.00 C ATOM 450 O ASP B 10 -0.466 0.894 -8.133 1.00 0.00 O ATOM 451 CB ASP B 10 -0.661 4.250 -8.498 1.00 0.00 C ATOM 452 CG ASP B 10 0.844 4.413 -8.728 1.00 0.00 C ATOM 453 OD1 ASP B 10 1.281 4.185 -9.844 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.533 4.763 -7.785 1.00 0.00 O ATOM 0 H ASP B 10 -2.796 4.113 -9.835 1.00 0.00 H new ATOM 0 HA ASP B 10 -0.414 2.676 -9.912 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -1.199 5.098 -8.922 1.00 0.00 H new ATOM 0 HB3 ASP B 10 -0.877 4.238 -7.430 1.00 0.00 H new ATOM 459 N LEU B 11 -2.173 1.918 -7.225 1.00 0.00 N ATOM 460 CA LEU B 11 -2.330 0.822 -6.234 1.00 0.00 C ATOM 461 C LEU B 11 -2.351 -0.470 -7.033 1.00 0.00 C ATOM 462 O LEU B 11 -1.351 -1.142 -7.180 1.00 0.00 O ATOM 463 CB LEU B 11 -3.660 0.988 -5.484 1.00 0.00 C ATOM 464 CG LEU B 11 -3.439 1.704 -4.146 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.317 2.727 -4.282 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.721 2.433 -3.750 1.00 0.00 C ATOM 0 H LEU B 11 -2.842 2.683 -7.145 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.524 0.827 -5.500 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -4.360 1.557 -6.096 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -4.110 0.011 -5.310 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.172 0.968 -3.388 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.166 3.231 -3.327 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.397 2.221 -4.574 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.584 3.461 -5.042 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.570 2.944 -2.799 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -4.976 3.163 -4.518 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -5.533 1.713 -3.650 1.00 0.00 H new ATOM 478 N VAL B 12 -3.499 -0.793 -7.557 1.00 0.00 N ATOM 479 CA VAL B 12 -3.664 -2.021 -8.397 1.00 0.00 C ATOM 480 C VAL B 12 -2.359 -2.298 -9.154 1.00 0.00 C ATOM 481 O VAL B 12 -1.970 -3.433 -9.348 1.00 0.00 O ATOM 482 CB VAL B 12 -4.853 -1.827 -9.387 1.00 0.00 C ATOM 483 CG1 VAL B 12 -5.395 -0.394 -9.335 1.00 0.00 C ATOM 484 CG2 VAL B 12 -4.422 -2.090 -10.829 1.00 0.00 C ATOM 0 H VAL B 12 -4.352 -0.247 -7.438 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.887 -2.878 -7.761 1.00 0.00 H new ATOM 0 HB VAL B 12 -5.622 -2.537 -9.081 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.223 -0.292 -10.037 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.745 -0.174 -8.327 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.603 0.305 -9.605 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.273 -1.947 -11.495 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.626 -1.397 -11.103 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.059 -3.114 -10.919 1.00 0.00 H new ATOM 494 N GLU B 13 -1.673 -1.270 -9.559 1.00 0.00 N ATOM 495 CA GLU B 13 -0.385 -1.483 -10.272 1.00 0.00 C ATOM 496 C GLU B 13 0.611 -2.019 -9.255 1.00 0.00 C ATOM 497 O GLU B 13 1.138 -3.105 -9.395 1.00 0.00 O ATOM 498 CB GLU B 13 0.121 -0.162 -10.859 1.00 0.00 C ATOM 499 CG GLU B 13 -0.905 0.383 -11.853 1.00 0.00 C ATOM 500 CD GLU B 13 -0.255 0.520 -13.232 1.00 0.00 C ATOM 501 OE1 GLU B 13 0.944 0.742 -13.283 1.00 0.00 O ATOM 502 OE2 GLU B 13 -0.968 0.400 -14.216 1.00 0.00 O ATOM 0 H GLU B 13 -1.946 -0.296 -9.429 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.513 -2.186 -11.095 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.290 0.561 -10.061 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.078 -0.316 -11.357 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.764 -0.285 -11.909 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.276 1.351 -11.516 1.00 0.00 H new ATOM 509 N ALA B 14 0.840 -1.282 -8.205 1.00 0.00 N ATOM 510 CA ALA B 14 1.762 -1.771 -7.154 1.00 0.00 C ATOM 511 C ALA B 14 1.189 -3.072 -6.620 1.00 0.00 C ATOM 512 O ALA B 14 1.868 -4.075 -6.510 1.00 0.00 O ATOM 513 CB ALA B 14 1.843 -0.749 -6.021 1.00 0.00 C ATOM 0 H ALA B 14 0.428 -0.365 -8.033 1.00 0.00 H new ATOM 0 HA ALA B 14 2.763 -1.921 -7.559 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.522 -1.113 -5.250 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.212 0.199 -6.412 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.852 -0.603 -5.591 1.00 0.00 H new ATOM 519 N LEU B 15 -0.076 -3.059 -6.310 1.00 0.00 N ATOM 520 CA LEU B 15 -0.740 -4.290 -5.800 1.00 0.00 C ATOM 521 C LEU B 15 -0.323 -5.458 -6.685 1.00 0.00 C ATOM 522 O LEU B 15 -0.015 -6.535 -6.221 1.00 0.00 O ATOM 523 CB LEU B 15 -2.269 -4.163 -5.900 1.00 0.00 C ATOM 524 CG LEU B 15 -2.841 -2.891 -5.239 1.00 0.00 C ATOM 525 CD1 LEU B 15 -3.954 -3.283 -4.281 1.00 0.00 C ATOM 526 CD2 LEU B 15 -1.793 -2.096 -4.460 1.00 0.00 C ATOM 0 H LEU B 15 -0.683 -2.243 -6.388 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.451 -4.440 -4.760 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.556 -4.173 -6.952 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.726 -5.037 -5.437 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.208 -2.255 -6.045 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -4.362 -2.388 -3.811 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -4.743 -3.796 -4.831 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.556 -3.947 -3.513 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.258 -1.214 -4.020 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.377 -2.720 -3.669 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.995 -1.786 -5.135 1.00 0.00 H new ATOM 538 N TYR B 16 -0.340 -5.245 -7.969 1.00 0.00 N ATOM 539 CA TYR B 16 0.021 -6.330 -8.924 1.00 0.00 C ATOM 540 C TYR B 16 1.460 -6.788 -8.694 1.00 0.00 C ATOM 541 O TYR B 16 1.781 -7.950 -8.839 1.00 0.00 O ATOM 542 CB TYR B 16 -0.120 -5.806 -10.353 1.00 0.00 C ATOM 543 CG TYR B 16 -1.524 -6.049 -10.852 1.00 0.00 C ATOM 544 CD1 TYR B 16 -2.082 -7.333 -10.787 1.00 0.00 C ATOM 545 CD2 TYR B 16 -2.267 -4.989 -11.389 1.00 0.00 C ATOM 546 CE1 TYR B 16 -3.384 -7.556 -11.257 1.00 0.00 C ATOM 547 CE2 TYR B 16 -3.567 -5.211 -11.859 1.00 0.00 C ATOM 548 CZ TYR B 16 -4.126 -6.495 -11.795 1.00 0.00 C ATOM 549 OH TYR B 16 -5.407 -6.715 -12.260 1.00 0.00 O ATOM 0 H TYR B 16 -0.591 -4.357 -8.403 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.646 -7.177 -8.767 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.107 -4.740 -10.383 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.598 -6.303 -11.005 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -1.509 -8.151 -10.375 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -1.836 -4.000 -11.440 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.815 -8.545 -11.205 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -4.139 -4.393 -12.271 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.781 -5.875 -12.599 1.00 0.00 H new ATOM 559 N LEU B 17 2.329 -5.885 -8.355 1.00 0.00 N ATOM 560 CA LEU B 17 3.755 -6.269 -8.137 1.00 0.00 C ATOM 561 C LEU B 17 4.011 -6.584 -6.665 1.00 0.00 C ATOM 562 O LEU B 17 4.883 -7.362 -6.332 1.00 0.00 O ATOM 563 CB LEU B 17 4.666 -5.117 -8.559 1.00 0.00 C ATOM 564 CG LEU B 17 4.493 -4.844 -10.051 1.00 0.00 C ATOM 565 CD1 LEU B 17 4.764 -3.365 -10.323 1.00 0.00 C ATOM 566 CD2 LEU B 17 5.482 -5.701 -10.844 1.00 0.00 C ATOM 0 H LEU B 17 2.119 -4.896 -8.218 1.00 0.00 H new ATOM 0 HA LEU B 17 3.966 -7.156 -8.734 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.426 -4.222 -7.985 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.705 -5.365 -8.343 1.00 0.00 H new ATOM 0 HG LEU B 17 3.476 -5.092 -10.356 1.00 0.00 H new ATOM 0 HD11 LEU B 17 4.642 -3.162 -11.387 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.061 -2.756 -9.755 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.782 -3.120 -10.021 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.359 -5.507 -11.909 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.500 -5.452 -10.545 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.292 -6.755 -10.643 1.00 0.00 H new ATOM 578 N VAL B 18 3.274 -5.985 -5.781 1.00 0.00 N ATOM 579 CA VAL B 18 3.503 -6.256 -4.335 1.00 0.00 C ATOM 580 C VAL B 18 2.791 -7.552 -3.933 1.00 0.00 C ATOM 581 O VAL B 18 3.204 -8.240 -3.021 1.00 0.00 O ATOM 582 CB VAL B 18 2.986 -5.081 -3.495 1.00 0.00 C ATOM 583 CG1 VAL B 18 1.634 -4.628 -4.020 1.00 0.00 C ATOM 584 CG2 VAL B 18 2.827 -5.510 -2.041 1.00 0.00 C ATOM 0 H VAL B 18 2.527 -5.323 -5.991 1.00 0.00 H new ATOM 0 HA VAL B 18 4.572 -6.370 -4.155 1.00 0.00 H new ATOM 0 HB VAL B 18 3.703 -4.263 -3.561 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.272 -3.793 -3.420 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.734 -4.312 -5.058 1.00 0.00 H new ATOM 0 HG13 VAL B 18 0.925 -5.454 -3.959 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.460 -4.670 -1.452 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.116 -6.334 -1.980 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.791 -5.833 -1.650 1.00 0.00 H new ATOM 594 N CYS B 19 1.730 -7.892 -4.607 1.00 0.00 N ATOM 595 CA CYS B 19 1.002 -9.149 -4.261 1.00 0.00 C ATOM 596 C CYS B 19 1.470 -10.286 -5.173 1.00 0.00 C ATOM 597 O CYS B 19 1.120 -11.433 -4.979 1.00 0.00 O ATOM 598 CB CYS B 19 -0.501 -8.941 -4.444 1.00 0.00 C ATOM 599 SG CYS B 19 -1.207 -8.281 -2.915 1.00 0.00 S ATOM 0 H CYS B 19 1.334 -7.358 -5.381 1.00 0.00 H new ATOM 0 HA CYS B 19 1.210 -9.407 -3.223 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.686 -8.254 -5.269 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.981 -9.885 -4.701 1.00 0.00 H new ATOM 604 N GLY B 20 2.259 -9.981 -6.167 1.00 0.00 N ATOM 605 CA GLY B 20 2.744 -11.050 -7.086 1.00 0.00 C ATOM 606 C GLY B 20 1.619 -11.451 -8.043 1.00 0.00 C ATOM 607 O GLY B 20 1.652 -12.506 -8.645 1.00 0.00 O ATOM 0 H GLY B 20 2.588 -9.040 -6.382 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.606 -10.695 -7.650 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.073 -11.916 -6.512 1.00 0.00 H new ATOM 611 N GLU B 21 0.621 -10.621 -8.185 1.00 0.00 N ATOM 612 CA GLU B 21 -0.506 -10.959 -9.101 1.00 0.00 C ATOM 613 C GLU B 21 -1.248 -12.181 -8.557 1.00 0.00 C ATOM 614 O GLU B 21 -1.334 -13.206 -9.204 1.00 0.00 O ATOM 615 CB GLU B 21 0.044 -11.272 -10.495 1.00 0.00 C ATOM 616 CG GLU B 21 -1.105 -11.302 -11.505 1.00 0.00 C ATOM 617 CD GLU B 21 -0.541 -11.533 -12.908 1.00 0.00 C ATOM 618 OE1 GLU B 21 0.579 -11.116 -13.152 1.00 0.00 O ATOM 619 OE2 GLU B 21 -1.240 -12.124 -13.716 1.00 0.00 O ATOM 0 H GLU B 21 0.537 -9.724 -7.707 1.00 0.00 H new ATOM 0 HA GLU B 21 -1.191 -10.114 -9.166 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.777 -10.519 -10.785 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.559 -12.232 -10.487 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -1.809 -12.094 -11.249 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -1.657 -10.363 -11.473 1.00 0.00 H new ATOM 626 N ARG B 22 -1.786 -12.078 -7.371 1.00 0.00 N ATOM 627 CA ARG B 22 -2.523 -13.230 -6.781 1.00 0.00 C ATOM 628 C ARG B 22 -3.898 -12.762 -6.301 1.00 0.00 C ATOM 629 O ARG B 22 -4.466 -13.318 -5.381 1.00 0.00 O ATOM 630 CB ARG B 22 -1.735 -13.786 -5.592 1.00 0.00 C ATOM 631 CG ARG B 22 -0.985 -15.049 -6.019 1.00 0.00 C ATOM 632 CD ARG B 22 -1.362 -16.204 -5.090 1.00 0.00 C ATOM 633 NE ARG B 22 -1.078 -17.501 -5.766 1.00 0.00 N ATOM 634 CZ ARG B 22 -1.617 -18.603 -5.318 1.00 0.00 C ATOM 635 NH1 ARG B 22 -1.365 -19.003 -4.102 1.00 0.00 N ATOM 636 NH2 ARG B 22 -2.410 -19.299 -6.086 1.00 0.00 N ATOM 0 H ARG B 22 -1.746 -11.244 -6.785 1.00 0.00 H new ATOM 0 HA ARG B 22 -2.643 -14.008 -7.535 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -1.031 -13.038 -5.228 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -2.412 -14.014 -4.769 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -1.233 -15.301 -7.050 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.091 -14.876 -5.984 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.797 -16.136 -4.160 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -2.418 -16.143 -4.827 1.00 0.00 H new ATOM 0 HE ARG B 22 -0.462 -17.528 -6.579 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -0.748 -18.455 -3.503 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -1.785 -19.863 -3.751 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -2.608 -18.982 -7.035 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -2.832 -20.160 -5.737 1.00 0.00 H new ATOM 650 N GLY B 23 -4.441 -11.746 -6.915 1.00 0.00 N ATOM 651 CA GLY B 23 -5.780 -11.250 -6.488 1.00 0.00 C ATOM 652 C GLY B 23 -5.609 -10.195 -5.393 1.00 0.00 C ATOM 653 O GLY B 23 -4.833 -10.360 -4.473 1.00 0.00 O ATOM 0 H GLY B 23 -4.016 -11.239 -7.692 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -6.310 -10.823 -7.340 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -6.385 -12.078 -6.119 1.00 0.00 H new ATOM 657 N PHE B 24 -6.328 -9.109 -5.487 1.00 0.00 N ATOM 658 CA PHE B 24 -6.205 -8.040 -4.453 1.00 0.00 C ATOM 659 C PHE B 24 -7.331 -7.021 -4.640 1.00 0.00 C ATOM 660 O PHE B 24 -7.914 -6.922 -5.702 1.00 0.00 O ATOM 661 CB PHE B 24 -4.854 -7.341 -4.612 1.00 0.00 C ATOM 662 CG PHE B 24 -4.844 -6.532 -5.889 1.00 0.00 C ATOM 663 CD1 PHE B 24 -5.527 -5.311 -5.949 1.00 0.00 C ATOM 664 CD2 PHE B 24 -4.142 -6.999 -7.010 1.00 0.00 C ATOM 665 CE1 PHE B 24 -5.505 -4.553 -7.128 1.00 0.00 C ATOM 666 CE2 PHE B 24 -4.122 -6.241 -8.191 1.00 0.00 C ATOM 667 CZ PHE B 24 -4.804 -5.017 -8.249 1.00 0.00 C ATOM 0 H PHE B 24 -6.995 -8.915 -6.234 1.00 0.00 H new ATOM 0 HA PHE B 24 -6.275 -8.480 -3.458 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -4.668 -6.691 -3.757 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -4.052 -8.079 -4.632 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.071 -4.953 -5.087 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.617 -7.942 -6.964 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.029 -3.610 -7.172 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.582 -6.600 -9.055 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.789 -4.432 -9.157 1.00 0.00 H new ATOM 677 N PHE B 25 -7.649 -6.257 -3.625 1.00 0.00 N ATOM 678 CA PHE B 25 -8.742 -5.255 -3.781 1.00 0.00 C ATOM 679 C PHE B 25 -8.611 -4.127 -2.737 1.00 0.00 C ATOM 680 O PHE B 25 -9.148 -4.189 -1.649 1.00 0.00 O ATOM 681 CB PHE B 25 -10.100 -5.965 -3.655 1.00 0.00 C ATOM 682 CG PHE B 25 -10.432 -6.215 -2.204 1.00 0.00 C ATOM 683 CD1 PHE B 25 -9.549 -6.942 -1.395 1.00 0.00 C ATOM 684 CD2 PHE B 25 -11.621 -5.709 -1.663 1.00 0.00 C ATOM 685 CE1 PHE B 25 -9.856 -7.163 -0.046 1.00 0.00 C ATOM 686 CE2 PHE B 25 -11.929 -5.931 -0.314 1.00 0.00 C ATOM 687 CZ PHE B 25 -11.045 -6.657 0.494 1.00 0.00 C ATOM 0 H PHE B 25 -7.205 -6.284 -2.707 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.668 -4.795 -4.767 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.879 -5.356 -4.113 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.075 -6.911 -4.197 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.632 -7.332 -1.811 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -12.301 -5.147 -2.286 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.176 -7.724 0.578 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -12.847 -5.543 0.102 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.280 -6.827 1.534 1.00 0.00 H new ATOM 697 N TYR B 26 -7.908 -3.079 -3.073 1.00 0.00 N ATOM 698 CA TYR B 26 -7.763 -1.935 -2.111 1.00 0.00 C ATOM 699 C TYR B 26 -9.161 -1.512 -1.663 1.00 0.00 C ATOM 700 O TYR B 26 -10.143 -2.128 -2.027 1.00 0.00 O ATOM 701 CB TYR B 26 -7.067 -0.740 -2.783 1.00 0.00 C ATOM 702 CG TYR B 26 -7.234 -0.834 -4.274 1.00 0.00 C ATOM 703 CD1 TYR B 26 -8.483 -0.589 -4.852 1.00 0.00 C ATOM 704 CD2 TYR B 26 -6.150 -1.199 -5.075 1.00 0.00 C ATOM 705 CE1 TYR B 26 -8.648 -0.707 -6.234 1.00 0.00 C ATOM 706 CE2 TYR B 26 -6.311 -1.316 -6.453 1.00 0.00 C ATOM 707 CZ TYR B 26 -7.563 -1.072 -7.038 1.00 0.00 C ATOM 708 OH TYR B 26 -7.726 -1.185 -8.404 1.00 0.00 O ATOM 0 H TYR B 26 -7.428 -2.960 -3.965 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.158 -2.252 -1.262 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -7.492 0.195 -2.417 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.008 -0.731 -2.525 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -9.320 -0.309 -4.230 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.187 -1.391 -4.626 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -9.612 -0.517 -6.681 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -5.471 -1.595 -7.072 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.423 -0.564 -8.703 1.00 0.00 H new ATOM 718 N THR B 27 -9.274 -0.472 -0.882 1.00 0.00 N ATOM 719 CA THR B 27 -10.631 -0.046 -0.432 1.00 0.00 C ATOM 720 C THR B 27 -10.615 1.416 0.015 1.00 0.00 C ATOM 721 O THR B 27 -9.833 1.813 0.854 1.00 0.00 O ATOM 722 CB THR B 27 -11.071 -0.934 0.732 1.00 0.00 C ATOM 723 OG1 THR B 27 -10.043 -0.970 1.713 1.00 0.00 O ATOM 724 CG2 THR B 27 -11.334 -2.347 0.211 1.00 0.00 C ATOM 0 H THR B 27 -8.498 0.094 -0.540 1.00 0.00 H new ATOM 0 HA THR B 27 -11.329 -0.145 -1.263 1.00 0.00 H new ATOM 0 HB THR B 27 -11.981 -0.534 1.179 1.00 0.00 H new ATOM 0 HG1 THR B 27 -9.556 -0.119 1.708 1.00 0.00 H new ATOM 0 HG21 THR B 27 -11.648 -2.986 1.036 1.00 0.00 H new ATOM 0 HG22 THR B 27 -12.120 -2.316 -0.544 1.00 0.00 H new ATOM 0 HG23 THR B 27 -10.422 -2.747 -0.231 1.00 0.00 H new