USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 321 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 X(o=0,f=-0.11) USER MOD Single : A 8 THR OG1 : rot -134:sc= 0.617 USER MOD Single : A 9 SER OG : rot 180:sc= 0 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= -0.302 X(o=-0.3,f=-0.052) USER MOD Single : A 18 ASN : amide:sc= -0.142 K(o=-0.14,f=-0.95) USER MOD Single : A 19 TYR OH : rot 110:sc= -1.17 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : B 5 HIS : no HD1:sc= -2.99! X(o=-3!,f=-3.2) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.324 X(o=-0.32,f=-0.58) USER MOD Single : B 16 HIS :FLIP no HD1:sc= -0.801 F(o=-4,f=-0.8) USER MOD Single : B 26 TYR OH : rot 180:sc= -2.19! USER MOD Single : B 27 THR OG1 : rot -75:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -1.481 4.733 5.536 1.00 0.00 N ATOM 11 CA ILE A 2 -0.117 4.142 5.657 1.00 0.00 C ATOM 12 C ILE A 2 0.810 4.806 4.643 1.00 0.00 C ATOM 13 O ILE A 2 1.853 4.287 4.304 1.00 0.00 O ATOM 14 CB ILE A 2 -0.192 2.626 5.409 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.156 2.296 3.898 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.486 2.094 6.015 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.512 2.585 3.236 1.00 0.00 C ATOM 0 HA ILE A 2 0.276 4.313 6.659 1.00 0.00 H new ATOM 0 HB ILE A 2 0.673 2.154 5.875 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.622 2.885 3.412 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.104 1.247 3.758 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.552 1.019 5.846 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.495 2.294 7.086 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.337 2.588 5.546 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.457 2.344 2.174 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.284 1.976 3.707 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.758 3.640 3.356 1.00 0.00 H new ATOM 29 N VAL A 3 0.435 5.953 4.158 1.00 0.00 N ATOM 30 CA VAL A 3 1.286 6.656 3.161 1.00 0.00 C ATOM 31 C VAL A 3 2.410 7.405 3.879 1.00 0.00 C ATOM 32 O VAL A 3 3.519 7.492 3.394 1.00 0.00 O ATOM 33 CB VAL A 3 0.419 7.642 2.380 1.00 0.00 C ATOM 34 CG1 VAL A 3 1.134 8.037 1.085 1.00 0.00 C ATOM 35 CG2 VAL A 3 -0.921 6.978 2.044 1.00 0.00 C ATOM 0 H VAL A 3 -0.427 6.436 4.409 1.00 0.00 H new ATOM 0 HA VAL A 3 1.728 5.933 2.475 1.00 0.00 H new ATOM 0 HB VAL A 3 0.245 8.534 2.982 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.515 8.740 0.528 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.089 8.504 1.325 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.307 7.148 0.479 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.544 7.677 1.486 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.745 6.088 1.440 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.429 6.696 2.966 1.00 0.00 H new ATOM 45 N GLU A 4 2.137 7.945 5.033 1.00 0.00 N ATOM 46 CA GLU A 4 3.197 8.685 5.777 1.00 0.00 C ATOM 47 C GLU A 4 4.183 7.688 6.397 1.00 0.00 C ATOM 48 O GLU A 4 5.127 8.069 7.059 1.00 0.00 O ATOM 49 CB GLU A 4 2.552 9.522 6.883 1.00 0.00 C ATOM 50 CG GLU A 4 1.905 10.767 6.271 1.00 0.00 C ATOM 51 CD GLU A 4 2.962 11.570 5.509 1.00 0.00 C ATOM 52 OE1 GLU A 4 4.027 11.785 6.062 1.00 0.00 O ATOM 53 OE2 GLU A 4 2.685 11.957 4.386 1.00 0.00 O ATOM 0 H GLU A 4 1.228 7.907 5.494 1.00 0.00 H new ATOM 0 HA GLU A 4 3.732 9.340 5.090 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.802 8.932 7.410 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.303 9.813 7.618 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.098 10.477 5.598 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.461 11.381 7.054 1.00 0.00 H new ATOM 60 N GLN A 5 3.969 6.416 6.194 1.00 0.00 N ATOM 61 CA GLN A 5 4.892 5.402 6.780 1.00 0.00 C ATOM 62 C GLN A 5 5.412 4.467 5.682 1.00 0.00 C ATOM 63 O GLN A 5 6.450 3.851 5.818 1.00 0.00 O ATOM 64 CB GLN A 5 4.137 4.578 7.825 1.00 0.00 C ATOM 65 CG GLN A 5 4.096 5.344 9.147 1.00 0.00 C ATOM 66 CD GLN A 5 5.128 4.755 10.110 1.00 0.00 C ATOM 67 OE1 GLN A 5 6.281 4.601 9.761 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.760 4.418 11.315 1.00 0.00 N ATOM 0 H GLN A 5 3.196 6.036 5.648 1.00 0.00 H new ATOM 0 HA GLN A 5 5.735 5.913 7.245 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.124 4.374 7.479 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.626 3.614 7.966 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.305 6.400 8.974 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.099 5.284 9.584 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.791 4.548 11.607 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.441 4.025 11.965 1.00 0.00 H new ATOM 77 N CYS A 6 4.694 4.345 4.599 1.00 0.00 N ATOM 78 CA CYS A 6 5.140 3.439 3.504 1.00 0.00 C ATOM 79 C CYS A 6 5.796 4.255 2.385 1.00 0.00 C ATOM 80 O CYS A 6 6.685 3.786 1.704 1.00 0.00 O ATOM 81 CB CYS A 6 3.930 2.696 2.945 1.00 0.00 C ATOM 82 SG CYS A 6 3.521 1.307 4.032 1.00 0.00 S ATOM 0 H CYS A 6 3.816 4.835 4.425 1.00 0.00 H new ATOM 0 HA CYS A 6 5.864 2.726 3.898 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.079 3.373 2.866 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.144 2.334 1.939 1.00 0.00 H new ATOM 87 N CYS A 7 5.365 5.469 2.188 1.00 0.00 N ATOM 88 CA CYS A 7 5.966 6.307 1.110 1.00 0.00 C ATOM 89 C CYS A 7 7.275 6.922 1.616 1.00 0.00 C ATOM 90 O CYS A 7 8.280 6.907 0.933 1.00 0.00 O ATOM 91 CB CYS A 7 4.975 7.412 0.723 1.00 0.00 C ATOM 92 SG CYS A 7 5.820 8.701 -0.231 1.00 0.00 S ATOM 0 H CYS A 7 4.623 5.918 2.725 1.00 0.00 H new ATOM 0 HA CYS A 7 6.179 5.694 0.234 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.159 6.990 0.136 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.532 7.844 1.620 1.00 0.00 H new ATOM 97 N THR A 8 7.276 7.462 2.803 1.00 0.00 N ATOM 98 CA THR A 8 8.523 8.072 3.342 1.00 0.00 C ATOM 99 C THR A 8 9.607 6.998 3.452 1.00 0.00 C ATOM 100 O THR A 8 10.771 7.246 3.207 1.00 0.00 O ATOM 101 CB THR A 8 8.250 8.669 4.725 1.00 0.00 C ATOM 102 OG1 THR A 8 7.447 7.769 5.478 1.00 0.00 O ATOM 103 CG2 THR A 8 7.518 10.001 4.569 1.00 0.00 C ATOM 0 H THR A 8 6.467 7.507 3.423 1.00 0.00 H new ATOM 0 HA THR A 8 8.859 8.862 2.671 1.00 0.00 H new ATOM 0 HB THR A 8 9.194 8.834 5.244 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.721 8.263 5.912 1.00 0.00 H new ATOM 0 HG21 THR A 8 7.323 10.427 5.553 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.135 10.690 3.991 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.573 9.838 4.051 1.00 0.00 H new ATOM 111 N SER A 9 9.233 5.801 3.815 1.00 0.00 N ATOM 112 CA SER A 9 10.239 4.709 3.937 1.00 0.00 C ATOM 113 C SER A 9 9.594 3.379 3.538 1.00 0.00 C ATOM 114 O SER A 9 8.437 3.327 3.172 1.00 0.00 O ATOM 115 CB SER A 9 10.731 4.626 5.382 1.00 0.00 C ATOM 116 OG SER A 9 12.148 4.501 5.389 1.00 0.00 O ATOM 0 H SER A 9 8.273 5.533 4.032 1.00 0.00 H new ATOM 0 HA SER A 9 11.084 4.916 3.280 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.430 5.517 5.933 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.276 3.772 5.885 1.00 0.00 H new ATOM 0 HG SER A 9 12.467 4.449 6.314 1.00 0.00 H new ATOM 122 N ILE A 10 10.330 2.305 3.604 1.00 0.00 N ATOM 123 CA ILE A 10 9.751 0.982 3.227 1.00 0.00 C ATOM 124 C ILE A 10 9.017 0.388 4.431 1.00 0.00 C ATOM 125 O ILE A 10 9.457 0.503 5.559 1.00 0.00 O ATOM 126 CB ILE A 10 10.874 0.039 2.796 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.678 0.687 1.668 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.269 -1.275 2.298 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.656 -0.335 1.083 1.00 0.00 C ATOM 0 H ILE A 10 11.305 2.284 3.902 1.00 0.00 H new ATOM 0 HA ILE A 10 9.051 1.111 2.402 1.00 0.00 H new ATOM 0 HB ILE A 10 11.530 -0.158 3.644 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.006 1.049 0.890 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.223 1.552 2.046 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.068 -1.950 1.990 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.693 -1.737 3.100 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.615 -1.076 1.449 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.228 0.128 0.279 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.336 -0.676 1.863 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.100 -1.186 0.689 1.00 0.00 H new ATOM 141 N CYS A 11 7.898 -0.241 4.202 1.00 0.00 N ATOM 142 CA CYS A 11 7.132 -0.837 5.334 1.00 0.00 C ATOM 143 C CYS A 11 6.931 -2.334 5.089 1.00 0.00 C ATOM 144 O CYS A 11 7.534 -2.916 4.210 1.00 0.00 O ATOM 145 CB CYS A 11 5.772 -0.149 5.440 1.00 0.00 C ATOM 146 SG CYS A 11 5.052 0.013 3.786 1.00 0.00 S ATOM 0 H CYS A 11 7.480 -0.369 3.280 1.00 0.00 H new ATOM 0 HA CYS A 11 7.686 -0.697 6.262 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.108 -0.727 6.083 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.884 0.834 5.898 1.00 0.00 H new ATOM 151 N SER A 12 6.083 -2.961 5.858 1.00 0.00 N ATOM 152 CA SER A 12 5.839 -4.418 5.668 1.00 0.00 C ATOM 153 C SER A 12 4.476 -4.619 5.002 1.00 0.00 C ATOM 154 O SER A 12 3.580 -3.811 5.150 1.00 0.00 O ATOM 155 CB SER A 12 5.850 -5.119 7.027 1.00 0.00 C ATOM 156 OG SER A 12 4.783 -4.624 7.821 1.00 0.00 O ATOM 0 H SER A 12 5.548 -2.526 6.610 1.00 0.00 H new ATOM 0 HA SER A 12 6.621 -4.840 5.037 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.750 -6.196 6.894 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.802 -4.947 7.529 1.00 0.00 H new ATOM 0 HG SER A 12 4.787 -5.073 8.692 1.00 0.00 H new ATOM 162 N LEU A 13 4.310 -5.685 4.270 1.00 0.00 N ATOM 163 CA LEU A 13 3.004 -5.928 3.598 1.00 0.00 C ATOM 164 C LEU A 13 1.935 -6.217 4.654 1.00 0.00 C ATOM 165 O LEU A 13 0.755 -6.041 4.420 1.00 0.00 O ATOM 166 CB LEU A 13 3.126 -7.124 2.652 1.00 0.00 C ATOM 167 CG LEU A 13 2.072 -7.008 1.550 1.00 0.00 C ATOM 168 CD1 LEU A 13 2.512 -5.956 0.529 1.00 0.00 C ATOM 169 CD2 LEU A 13 1.914 -8.359 0.850 1.00 0.00 C ATOM 0 H LEU A 13 5.022 -6.398 4.108 1.00 0.00 H new ATOM 0 HA LEU A 13 2.721 -5.045 3.026 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.124 -7.156 2.214 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.990 -8.054 3.204 1.00 0.00 H new ATOM 0 HG LEU A 13 1.120 -6.712 1.990 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.760 -5.874 -0.256 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.625 -4.992 1.025 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.465 -6.252 0.090 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.163 -8.276 0.065 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.867 -8.655 0.411 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.600 -9.110 1.575 1.00 0.00 H new ATOM 181 N TYR A 14 2.336 -6.655 5.815 1.00 0.00 N ATOM 182 CA TYR A 14 1.341 -6.948 6.884 1.00 0.00 C ATOM 183 C TYR A 14 0.518 -5.691 7.164 1.00 0.00 C ATOM 184 O TYR A 14 -0.646 -5.760 7.501 1.00 0.00 O ATOM 185 CB TYR A 14 2.073 -7.379 8.160 1.00 0.00 C ATOM 186 CG TYR A 14 1.110 -7.376 9.322 1.00 0.00 C ATOM 187 CD1 TYR A 14 -0.233 -7.715 9.120 1.00 0.00 C ATOM 188 CD2 TYR A 14 1.560 -7.030 10.602 1.00 0.00 C ATOM 189 CE1 TYR A 14 -1.126 -7.710 10.199 1.00 0.00 C ATOM 190 CE2 TYR A 14 0.666 -7.025 11.680 1.00 0.00 C ATOM 191 CZ TYR A 14 -0.677 -7.366 11.478 1.00 0.00 C ATOM 192 OH TYR A 14 -1.557 -7.360 12.540 1.00 0.00 O ATOM 0 H TYR A 14 3.309 -6.823 6.070 1.00 0.00 H new ATOM 0 HA TYR A 14 0.680 -7.752 6.560 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.498 -8.374 8.029 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.903 -6.702 8.361 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.580 -7.980 8.132 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.596 -6.767 10.758 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.162 -7.972 10.043 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.013 -6.758 12.667 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.082 -7.099 13.357 1.00 0.00 H new ATOM 202 N GLN A 15 1.116 -4.540 7.024 1.00 0.00 N ATOM 203 CA GLN A 15 0.370 -3.279 7.278 1.00 0.00 C ATOM 204 C GLN A 15 -0.584 -3.012 6.111 1.00 0.00 C ATOM 205 O GLN A 15 -1.614 -2.388 6.270 1.00 0.00 O ATOM 206 CB GLN A 15 1.361 -2.120 7.407 1.00 0.00 C ATOM 207 CG GLN A 15 2.252 -2.347 8.629 1.00 0.00 C ATOM 208 CD GLN A 15 1.744 -1.497 9.797 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.498 -2.007 10.872 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.576 -0.214 9.629 1.00 0.00 N ATOM 0 H GLN A 15 2.090 -4.420 6.744 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.202 -3.370 8.201 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.971 -2.047 6.507 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.824 -1.177 7.505 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.248 -3.402 8.904 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.283 -2.083 8.395 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.783 0.214 8.726 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.238 0.361 10.400 1.00 0.00 H new ATOM 219 N LEU A 16 -0.248 -3.481 4.939 1.00 0.00 N ATOM 220 CA LEU A 16 -1.137 -3.253 3.765 1.00 0.00 C ATOM 221 C LEU A 16 -2.244 -4.307 3.747 1.00 0.00 C ATOM 222 O LEU A 16 -3.166 -4.238 2.959 1.00 0.00 O ATOM 223 CB LEU A 16 -0.320 -3.352 2.474 1.00 0.00 C ATOM 224 CG LEU A 16 0.720 -2.226 2.425 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.200 -2.044 0.985 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.092 -0.916 2.911 1.00 0.00 C ATOM 0 H LEU A 16 0.602 -4.011 4.745 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.581 -2.260 3.839 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.177 -4.320 2.422 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.981 -3.286 1.610 1.00 0.00 H new ATOM 0 HG LEU A 16 1.560 -2.487 3.068 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.940 -1.244 0.946 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.650 -2.972 0.631 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.353 -1.786 0.349 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.836 -0.120 2.874 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.750 -0.656 2.269 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.257 -1.038 3.936 1.00 0.00 H new ATOM 238 N GLU A 17 -2.167 -5.282 4.611 1.00 0.00 N ATOM 239 CA GLU A 17 -3.224 -6.332 4.637 1.00 0.00 C ATOM 240 C GLU A 17 -4.544 -5.698 5.082 1.00 0.00 C ATOM 241 O GLU A 17 -5.614 -6.157 4.735 1.00 0.00 O ATOM 242 CB GLU A 17 -2.828 -7.436 5.618 1.00 0.00 C ATOM 243 CG GLU A 17 -1.670 -8.247 5.033 1.00 0.00 C ATOM 244 CD GLU A 17 -1.667 -9.649 5.648 1.00 0.00 C ATOM 245 OE1 GLU A 17 -1.524 -9.743 6.855 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.809 -10.602 4.899 1.00 0.00 O ATOM 0 H GLU A 17 -1.421 -5.397 5.297 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.339 -6.763 3.643 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.535 -7.000 6.573 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.680 -8.087 5.813 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.769 -8.314 3.950 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.723 -7.747 5.236 1.00 0.00 H new ATOM 253 N ASN A 18 -4.470 -4.642 5.845 1.00 0.00 N ATOM 254 CA ASN A 18 -5.715 -3.969 6.315 1.00 0.00 C ATOM 255 C ASN A 18 -6.441 -3.356 5.115 1.00 0.00 C ATOM 256 O ASN A 18 -7.610 -3.031 5.184 1.00 0.00 O ATOM 257 CB ASN A 18 -5.352 -2.862 7.305 1.00 0.00 C ATOM 258 CG ASN A 18 -5.546 -3.368 8.735 1.00 0.00 C ATOM 259 OD1 ASN A 18 -6.519 -4.032 9.032 1.00 0.00 O ATOM 260 ND2 ASN A 18 -4.652 -3.080 9.641 1.00 0.00 N ATOM 0 H ASN A 18 -3.600 -4.215 6.164 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.362 -4.697 6.804 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.318 -2.552 7.156 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.976 -1.986 7.131 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.770 -3.412 10.598 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.835 -2.523 9.392 1.00 0.00 H new ATOM 267 N TYR A 19 -5.755 -3.198 4.017 1.00 0.00 N ATOM 268 CA TYR A 19 -6.398 -2.609 2.811 1.00 0.00 C ATOM 269 C TYR A 19 -7.094 -3.716 2.023 1.00 0.00 C ATOM 270 O TYR A 19 -6.922 -3.850 0.827 1.00 0.00 O ATOM 271 CB TYR A 19 -5.329 -1.936 1.941 1.00 0.00 C ATOM 272 CG TYR A 19 -5.044 -0.568 2.493 1.00 0.00 C ATOM 273 CD1 TYR A 19 -5.906 0.490 2.193 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.931 -0.361 3.308 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.653 1.764 2.710 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.676 0.911 3.824 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.538 1.977 3.526 1.00 0.00 C ATOM 278 OH TYR A 19 -4.288 3.232 4.039 1.00 0.00 O ATOM 0 H TYR A 19 -4.774 -3.453 3.904 1.00 0.00 H new ATOM 0 HA TYR A 19 -7.134 -1.863 3.110 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.419 -2.536 1.931 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.674 -1.862 0.910 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.767 0.324 1.562 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.269 -1.182 3.539 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.318 2.583 2.479 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.814 1.075 4.454 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.448 3.228 5.006 1.00 0.00 H new ATOM 288 N CYS A 20 -7.883 -4.514 2.690 1.00 0.00 N ATOM 289 CA CYS A 20 -8.598 -5.620 1.993 1.00 0.00 C ATOM 290 C CYS A 20 -10.053 -5.660 2.464 1.00 0.00 C ATOM 291 O CYS A 20 -10.361 -5.321 3.591 1.00 0.00 O ATOM 292 CB CYS A 20 -7.918 -6.949 2.318 1.00 0.00 C ATOM 293 SG CYS A 20 -6.890 -7.453 0.917 1.00 0.00 S ATOM 0 H CYS A 20 -8.063 -4.447 3.692 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.570 -5.453 0.916 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.307 -6.848 3.215 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.667 -7.712 2.527 1.00 0.00 H new ATOM 298 N ASN A 21 -10.951 -6.074 1.612 1.00 0.00 N ATOM 299 CA ASN A 21 -12.386 -6.136 2.013 1.00 0.00 C ATOM 300 C ASN A 21 -12.737 -7.564 2.434 1.00 0.00 C ATOM 301 O ASN A 21 -13.623 -8.138 1.825 1.00 0.00 O ATOM 302 CB ASN A 21 -13.264 -5.721 0.829 1.00 0.00 C ATOM 303 CG ASN A 21 -13.341 -4.194 0.762 1.00 0.00 C ATOM 304 OD1 ASN A 21 -12.608 -3.568 0.023 1.00 0.00 O ATOM 305 ND2 ASN A 21 -14.208 -3.566 1.510 1.00 0.00 N ATOM 306 OXT ASN A 21 -12.115 -8.057 3.361 1.00 0.00 O ATOM 0 H ASN A 21 -10.754 -6.372 0.657 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.560 -5.459 2.849 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.852 -6.116 -0.099 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -14.264 -6.142 0.938 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -14.270 -2.549 1.474 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -14.823 -4.093 2.130 1.00 0.00 H new ATOM 366 N GLN B 4 9.352 -1.885 -1.484 1.00 0.00 N ATOM 367 CA GLN B 4 9.802 -0.644 -2.174 1.00 0.00 C ATOM 368 C GLN B 4 9.006 0.547 -1.641 1.00 0.00 C ATOM 369 O GLN B 4 7.910 0.399 -1.138 1.00 0.00 O ATOM 370 CB GLN B 4 9.569 -0.783 -3.679 1.00 0.00 C ATOM 371 CG GLN B 4 10.247 0.376 -4.411 1.00 0.00 C ATOM 372 CD GLN B 4 10.765 -0.108 -5.765 1.00 0.00 C ATOM 373 OE1 GLN B 4 10.187 -0.986 -6.373 1.00 0.00 O ATOM 374 NE2 GLN B 4 11.843 0.431 -6.267 1.00 0.00 N ATOM 0 HA GLN B 4 10.864 -0.486 -1.986 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.968 -1.733 -4.033 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.500 -0.787 -3.893 1.00 0.00 H new ATOM 0 HG2 GLN B 4 9.541 1.194 -4.552 1.00 0.00 H new ATOM 0 HG3 GLN B 4 11.071 0.765 -3.813 1.00 0.00 H new ATOM 0 HE21 GLN B 4 12.329 1.169 -5.757 1.00 0.00 H new ATOM 0 HE22 GLN B 4 12.199 0.115 -7.169 1.00 0.00 H new ATOM 383 N HIS B 5 9.547 1.730 -1.747 1.00 0.00 N ATOM 384 CA HIS B 5 8.817 2.928 -1.245 1.00 0.00 C ATOM 385 C HIS B 5 7.487 3.059 -1.988 1.00 0.00 C ATOM 386 O HIS B 5 7.439 3.059 -3.202 1.00 0.00 O ATOM 387 CB HIS B 5 9.660 4.181 -1.486 1.00 0.00 C ATOM 388 CG HIS B 5 10.940 4.080 -0.703 1.00 0.00 C ATOM 389 ND1 HIS B 5 10.966 3.656 0.617 1.00 0.00 N ATOM 390 CD2 HIS B 5 12.245 4.338 -1.041 1.00 0.00 C ATOM 391 CE1 HIS B 5 12.251 3.672 1.021 1.00 0.00 C ATOM 392 NE2 HIS B 5 13.071 4.080 0.049 1.00 0.00 N ATOM 0 H HIS B 5 10.461 1.918 -2.159 1.00 0.00 H new ATOM 0 HA HIS B 5 8.630 2.818 -0.177 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.878 4.287 -2.549 1.00 0.00 H new ATOM 0 HB3 HIS B 5 9.105 5.069 -1.184 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.580 4.688 -2.006 1.00 0.00 H new ATOM 0 HE1 HIS B 5 12.578 3.389 2.011 1.00 0.00 H new ATOM 0 HE2 HIS B 5 14.085 4.181 0.096 1.00 0.00 H new ATOM 400 N LEU B 6 6.406 3.164 -1.266 1.00 0.00 N ATOM 401 CA LEU B 6 5.077 3.290 -1.929 1.00 0.00 C ATOM 402 C LEU B 6 4.623 4.750 -1.889 1.00 0.00 C ATOM 403 O LEU B 6 4.008 5.191 -0.939 1.00 0.00 O ATOM 404 CB LEU B 6 4.060 2.421 -1.189 1.00 0.00 C ATOM 405 CG LEU B 6 4.634 1.018 -0.989 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.774 0.252 0.017 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.637 0.275 -2.325 1.00 0.00 C ATOM 0 H LEU B 6 6.385 3.168 -0.246 1.00 0.00 H new ATOM 0 HA LEU B 6 5.153 2.963 -2.966 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.819 2.867 -0.224 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.131 2.367 -1.757 1.00 0.00 H new ATOM 0 HG LEU B 6 5.654 1.094 -0.611 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.184 -0.748 0.159 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.770 0.781 0.970 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.754 0.176 -0.360 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.046 -0.725 -2.184 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.617 0.200 -2.702 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.250 0.820 -3.043 1.00 0.00 H new ATOM 419 N CYS B 7 4.923 5.505 -2.911 1.00 0.00 N ATOM 420 CA CYS B 7 4.509 6.936 -2.924 1.00 0.00 C ATOM 421 C CYS B 7 3.523 7.180 -4.068 1.00 0.00 C ATOM 422 O CYS B 7 3.513 6.474 -5.054 1.00 0.00 O ATOM 423 CB CYS B 7 5.742 7.819 -3.120 1.00 0.00 C ATOM 424 SG CYS B 7 6.812 7.688 -1.668 1.00 0.00 S ATOM 0 H CYS B 7 5.436 5.193 -3.736 1.00 0.00 H new ATOM 0 HA CYS B 7 4.029 7.180 -1.977 1.00 0.00 H new ATOM 0 HB2 CYS B 7 6.285 7.512 -4.014 1.00 0.00 H new ATOM 0 HB3 CYS B 7 5.440 8.856 -3.271 1.00 0.00 H new ATOM 429 N GLY B 8 2.694 8.181 -3.943 1.00 0.00 N ATOM 430 CA GLY B 8 1.710 8.473 -5.023 1.00 0.00 C ATOM 431 C GLY B 8 0.735 7.305 -5.159 1.00 0.00 C ATOM 432 O GLY B 8 0.174 6.836 -4.190 1.00 0.00 O ATOM 0 H GLY B 8 2.656 8.809 -3.140 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.166 9.389 -4.795 1.00 0.00 H new ATOM 0 HA3 GLY B 8 2.229 8.638 -5.967 1.00 0.00 H new ATOM 436 N SER B 9 0.528 6.831 -6.357 1.00 0.00 N ATOM 437 CA SER B 9 -0.412 5.693 -6.554 1.00 0.00 C ATOM 438 C SER B 9 0.351 4.371 -6.438 1.00 0.00 C ATOM 439 O SER B 9 -0.229 3.304 -6.487 1.00 0.00 O ATOM 440 CB SER B 9 -1.050 5.793 -7.940 1.00 0.00 C ATOM 441 OG SER B 9 -1.230 7.163 -8.276 1.00 0.00 O ATOM 0 H SER B 9 0.969 7.183 -7.207 1.00 0.00 H new ATOM 0 HA SER B 9 -1.190 5.730 -5.791 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.417 5.305 -8.681 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.009 5.275 -7.950 1.00 0.00 H new ATOM 0 HG SER B 9 -1.637 7.231 -9.165 1.00 0.00 H new ATOM 447 N HIS B 10 1.647 4.431 -6.288 1.00 0.00 N ATOM 448 CA HIS B 10 2.437 3.174 -6.171 1.00 0.00 C ATOM 449 C HIS B 10 1.918 2.355 -4.987 1.00 0.00 C ATOM 450 O HIS B 10 1.927 1.142 -5.010 1.00 0.00 O ATOM 451 CB HIS B 10 3.912 3.513 -5.947 1.00 0.00 C ATOM 452 CG HIS B 10 4.621 3.557 -7.273 1.00 0.00 C ATOM 453 ND1 HIS B 10 3.937 3.620 -8.476 1.00 0.00 N ATOM 454 CD2 HIS B 10 5.954 3.543 -7.597 1.00 0.00 C ATOM 455 CE1 HIS B 10 4.855 3.644 -9.460 1.00 0.00 C ATOM 456 NE2 HIS B 10 6.099 3.599 -8.980 1.00 0.00 N ATOM 0 H HIS B 10 2.190 5.293 -6.242 1.00 0.00 H new ATOM 0 HA HIS B 10 2.334 2.595 -7.089 1.00 0.00 H new ATOM 0 HB2 HIS B 10 4.003 4.474 -5.441 1.00 0.00 H new ATOM 0 HB3 HIS B 10 4.374 2.767 -5.300 1.00 0.00 H new ATOM 0 HD2 HIS B 10 6.767 3.496 -6.887 1.00 0.00 H new ATOM 0 HE1 HIS B 10 4.614 3.694 -10.512 1.00 0.00 H new ATOM 0 HE2 HIS B 10 6.969 3.604 -9.512 1.00 0.00 H new ATOM 464 N LEU B 11 1.462 3.009 -3.952 1.00 0.00 N ATOM 465 CA LEU B 11 0.943 2.258 -2.777 1.00 0.00 C ATOM 466 C LEU B 11 -0.354 1.549 -3.161 1.00 0.00 C ATOM 467 O LEU B 11 -0.587 0.420 -2.781 1.00 0.00 O ATOM 468 CB LEU B 11 0.682 3.220 -1.617 1.00 0.00 C ATOM 469 CG LEU B 11 1.028 2.523 -0.302 1.00 0.00 C ATOM 470 CD1 LEU B 11 1.545 3.548 0.707 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.225 1.840 0.257 1.00 0.00 C ATOM 0 H LEU B 11 1.427 4.025 -3.871 1.00 0.00 H new ATOM 0 HA LEU B 11 1.683 1.520 -2.466 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.283 4.122 -1.734 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.363 3.531 -1.614 1.00 0.00 H new ATOM 0 HG LEU B 11 1.802 1.776 -0.482 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.790 3.046 1.643 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.438 4.031 0.310 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.776 4.299 0.889 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.020 1.342 1.195 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.998 2.587 0.434 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.589 1.104 -0.460 1.00 0.00 H new ATOM 483 N VAL B 12 -1.197 2.191 -3.921 1.00 0.00 N ATOM 484 CA VAL B 12 -2.464 1.529 -4.333 1.00 0.00 C ATOM 485 C VAL B 12 -2.116 0.309 -5.185 1.00 0.00 C ATOM 486 O VAL B 12 -2.872 -0.636 -5.277 1.00 0.00 O ATOM 487 CB VAL B 12 -3.322 2.500 -5.145 1.00 0.00 C ATOM 488 CG1 VAL B 12 -4.539 1.759 -5.704 1.00 0.00 C ATOM 489 CG2 VAL B 12 -3.796 3.636 -4.236 1.00 0.00 C ATOM 0 H VAL B 12 -1.064 3.139 -4.272 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.027 1.223 -3.451 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.734 2.908 -5.967 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.151 2.450 -6.283 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.205 0.944 -6.346 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.128 1.354 -4.881 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.408 4.331 -4.811 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.386 3.225 -3.417 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.932 4.163 -3.832 1.00 0.00 H new ATOM 499 N GLU B 13 -0.961 0.321 -5.799 1.00 0.00 N ATOM 500 CA GLU B 13 -0.545 -0.839 -6.632 1.00 0.00 C ATOM 501 C GLU B 13 -0.177 -2.001 -5.709 1.00 0.00 C ATOM 502 O GLU B 13 -0.292 -3.156 -6.066 1.00 0.00 O ATOM 503 CB GLU B 13 0.668 -0.452 -7.478 1.00 0.00 C ATOM 504 CG GLU B 13 0.287 0.676 -8.438 1.00 0.00 C ATOM 505 CD GLU B 13 0.032 0.097 -9.831 1.00 0.00 C ATOM 506 OE1 GLU B 13 -1.087 -0.315 -10.084 1.00 0.00 O ATOM 507 OE2 GLU B 13 0.963 0.076 -10.620 1.00 0.00 O ATOM 0 H GLU B 13 -0.289 1.087 -5.757 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.361 -1.134 -7.292 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.487 -0.133 -6.833 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.023 -1.316 -8.039 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.604 1.189 -8.077 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.086 1.416 -8.481 1.00 0.00 H new ATOM 514 N ALA B 14 0.255 -1.698 -4.515 1.00 0.00 N ATOM 515 CA ALA B 14 0.618 -2.776 -3.556 1.00 0.00 C ATOM 516 C ALA B 14 -0.597 -3.082 -2.679 1.00 0.00 C ATOM 517 O ALA B 14 -0.657 -4.096 -2.011 1.00 0.00 O ATOM 518 CB ALA B 14 1.784 -2.314 -2.678 1.00 0.00 C ATOM 0 H ALA B 14 0.372 -0.748 -4.163 1.00 0.00 H new ATOM 0 HA ALA B 14 0.918 -3.671 -4.100 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.047 -3.106 -1.977 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.644 -2.085 -3.307 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.491 -1.422 -2.125 1.00 0.00 H new ATOM 524 N LEU B 15 -1.573 -2.212 -2.684 1.00 0.00 N ATOM 525 CA LEU B 15 -2.790 -2.451 -1.860 1.00 0.00 C ATOM 526 C LEU B 15 -3.725 -3.394 -2.621 1.00 0.00 C ATOM 527 O LEU B 15 -4.275 -4.321 -2.061 1.00 0.00 O ATOM 528 CB LEU B 15 -3.502 -1.121 -1.592 1.00 0.00 C ATOM 529 CG LEU B 15 -2.695 -0.300 -0.580 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.523 0.897 -0.110 1.00 0.00 C ATOM 531 CD2 LEU B 15 -2.345 -1.176 0.625 1.00 0.00 C ATOM 0 H LEU B 15 -1.578 -1.347 -3.224 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.509 -2.900 -0.907 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.614 -0.563 -2.522 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.506 -1.305 -1.208 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.780 0.055 -1.054 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.946 1.478 0.609 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.774 1.524 -0.965 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.440 0.543 0.362 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.771 -0.592 1.345 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.262 -1.532 1.095 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.752 -2.029 0.295 1.00 0.00 H new ATOM 543 N HIS B 16 -3.902 -3.174 -3.897 1.00 0.00 N ATOM 544 CA HIS B 16 -4.793 -4.070 -4.687 1.00 0.00 C ATOM 545 C HIS B 16 -4.083 -5.413 -4.884 1.00 0.00 C ATOM 546 O HIS B 16 -4.707 -6.444 -5.049 1.00 0.00 O ATOM 547 CB HIS B 16 -5.106 -3.423 -6.049 1.00 0.00 C ATOM 548 CG HIS B 16 -4.042 -3.761 -7.063 1.00 0.00 C ATOM 549 ND1 HIS B 16 -2.749 -3.331 -7.213 1.00 0.00 N flip ATOM 550 CD2 HIS B 16 -4.268 -4.654 -8.098 1.00 0.00 C flip ATOM 551 CE1 HIS B 16 -2.176 -3.945 -8.323 1.00 0.00 C flip ATOM 552 NE2 HIS B 16 -3.134 -4.732 -8.819 1.00 0.00 N flip ATOM 0 H HIS B 16 -3.469 -2.415 -4.424 1.00 0.00 H new ATOM 0 HA HIS B 16 -5.733 -4.228 -4.158 1.00 0.00 H new ATOM 0 HB2 HIS B 16 -6.076 -3.768 -6.406 1.00 0.00 H new ATOM 0 HB3 HIS B 16 -5.175 -2.341 -5.935 1.00 0.00 H new ATOM 0 HD2 HIS B 16 -5.186 -5.189 -8.291 1.00 0.00 H new ATOM 0 HE1 HIS B 16 -1.173 -3.813 -8.701 1.00 0.00 H new ATOM 0 HE2 HIS B 16 -3.020 -5.321 -9.644 1.00 0.00 H new ATOM 560 N LEU B 17 -2.779 -5.401 -4.863 1.00 0.00 N ATOM 561 CA LEU B 17 -2.012 -6.662 -5.043 1.00 0.00 C ATOM 562 C LEU B 17 -2.201 -7.551 -3.813 1.00 0.00 C ATOM 563 O LEU B 17 -2.331 -8.754 -3.918 1.00 0.00 O ATOM 564 CB LEU B 17 -0.528 -6.330 -5.211 1.00 0.00 C ATOM 565 CG LEU B 17 0.226 -7.564 -5.705 1.00 0.00 C ATOM 566 CD1 LEU B 17 -0.390 -8.049 -7.017 1.00 0.00 C ATOM 567 CD2 LEU B 17 1.694 -7.199 -5.935 1.00 0.00 C ATOM 0 H LEU B 17 -2.210 -4.566 -4.728 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.371 -7.187 -5.928 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.407 -5.511 -5.920 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.111 -5.994 -4.261 1.00 0.00 H new ATOM 0 HG LEU B 17 0.158 -8.356 -4.960 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.149 -8.929 -7.368 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -1.437 -8.305 -6.855 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -0.322 -7.259 -7.765 1.00 0.00 H new ATOM 0 HD21 LEU B 17 2.236 -8.076 -6.288 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.759 -6.408 -6.682 1.00 0.00 H new ATOM 0 HD23 LEU B 17 2.134 -6.852 -5.000 1.00 0.00 H new ATOM 579 N VAL B 18 -2.219 -6.968 -2.645 1.00 0.00 N ATOM 580 CA VAL B 18 -2.404 -7.782 -1.412 1.00 0.00 C ATOM 581 C VAL B 18 -3.766 -8.477 -1.463 1.00 0.00 C ATOM 582 O VAL B 18 -3.926 -9.584 -0.987 1.00 0.00 O ATOM 583 CB VAL B 18 -2.338 -6.874 -0.182 1.00 0.00 C ATOM 584 CG1 VAL B 18 -2.574 -7.707 1.080 1.00 0.00 C ATOM 585 CG2 VAL B 18 -0.958 -6.216 -0.106 1.00 0.00 C ATOM 0 H VAL B 18 -2.114 -5.965 -2.492 1.00 0.00 H new ATOM 0 HA VAL B 18 -1.615 -8.531 -1.349 1.00 0.00 H new ATOM 0 HB VAL B 18 -3.105 -6.103 -0.259 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -2.527 -7.061 1.957 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -3.556 -8.177 1.028 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.807 -8.478 1.156 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.911 -5.569 0.770 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.191 -6.987 -0.030 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.788 -5.623 -1.004 1.00 0.00 H new ATOM 595 N CYS B 19 -4.747 -7.838 -2.041 1.00 0.00 N ATOM 596 CA CYS B 19 -6.094 -8.464 -2.127 1.00 0.00 C ATOM 597 C CYS B 19 -6.209 -9.251 -3.433 1.00 0.00 C ATOM 598 O CYS B 19 -6.025 -10.452 -3.463 1.00 0.00 O ATOM 599 CB CYS B 19 -7.166 -7.378 -2.098 1.00 0.00 C ATOM 600 SG CYS B 19 -8.192 -7.582 -0.621 1.00 0.00 S ATOM 0 H CYS B 19 -4.672 -6.910 -2.457 1.00 0.00 H new ATOM 0 HA CYS B 19 -6.233 -9.137 -1.281 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.700 -6.392 -2.097 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -7.784 -7.438 -2.994 1.00 0.00 H new ATOM 605 N GLY B 20 -6.514 -8.586 -4.514 1.00 0.00 N ATOM 606 CA GLY B 20 -6.642 -9.299 -5.814 1.00 0.00 C ATOM 607 C GLY B 20 -7.946 -8.886 -6.496 1.00 0.00 C ATOM 608 O GLY B 20 -8.126 -7.750 -6.885 1.00 0.00 O ATOM 0 H GLY B 20 -6.680 -7.580 -4.552 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -5.793 -9.063 -6.456 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -6.629 -10.377 -5.652 1.00 0.00 H new ATOM 612 N GLU B 21 -8.859 -9.806 -6.645 1.00 0.00 N ATOM 613 CA GLU B 21 -10.153 -9.475 -7.304 1.00 0.00 C ATOM 614 C GLU B 21 -11.116 -8.885 -6.272 1.00 0.00 C ATOM 615 O GLU B 21 -12.012 -8.134 -6.603 1.00 0.00 O ATOM 616 CB GLU B 21 -10.761 -10.745 -7.897 1.00 0.00 C ATOM 617 CG GLU B 21 -10.911 -10.582 -9.411 1.00 0.00 C ATOM 618 CD GLU B 21 -11.950 -11.576 -9.933 1.00 0.00 C ATOM 619 OE1 GLU B 21 -13.075 -11.529 -9.464 1.00 0.00 O ATOM 620 OE2 GLU B 21 -11.603 -12.370 -10.792 1.00 0.00 O ATOM 0 H GLU B 21 -8.764 -10.774 -6.338 1.00 0.00 H new ATOM 0 HA GLU B 21 -9.980 -8.748 -8.098 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -10.126 -11.603 -7.674 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -11.733 -10.941 -7.444 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -11.216 -9.563 -9.649 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -9.953 -10.751 -9.902 1.00 0.00 H new ATOM 627 N ARG B 22 -10.942 -9.223 -5.025 1.00 0.00 N ATOM 628 CA ARG B 22 -11.849 -8.685 -3.974 1.00 0.00 C ATOM 629 C ARG B 22 -11.911 -7.160 -4.078 1.00 0.00 C ATOM 630 O ARG B 22 -12.847 -6.603 -4.617 1.00 0.00 O ATOM 631 CB ARG B 22 -11.319 -9.077 -2.593 1.00 0.00 C ATOM 632 CG ARG B 22 -11.693 -10.530 -2.295 1.00 0.00 C ATOM 633 CD ARG B 22 -13.214 -10.658 -2.205 1.00 0.00 C ATOM 634 NE ARG B 22 -13.568 -11.873 -1.417 1.00 0.00 N ATOM 635 CZ ARG B 22 -14.779 -12.024 -0.954 1.00 0.00 C ATOM 636 NH1 ARG B 22 -15.684 -11.110 -1.172 1.00 0.00 N ATOM 637 NH2 ARG B 22 -15.083 -13.092 -0.268 1.00 0.00 N ATOM 0 H ARG B 22 -10.210 -9.849 -4.688 1.00 0.00 H new ATOM 0 HA ARG B 22 -12.848 -9.099 -4.114 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -10.236 -8.955 -2.559 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -11.738 -8.419 -1.831 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -11.308 -11.183 -3.078 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -11.235 -10.850 -1.359 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -13.636 -9.771 -1.734 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -13.643 -10.723 -3.205 1.00 0.00 H new ATOM 0 HE ARG B 22 -12.862 -12.588 -1.239 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -15.446 -10.274 -1.706 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -16.629 -11.231 -0.809 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -14.375 -13.806 -0.095 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -16.028 -13.213 0.095 1.00 0.00 H new ATOM 651 N GLY B 23 -10.923 -6.480 -3.566 1.00 0.00 N ATOM 652 CA GLY B 23 -10.925 -4.992 -3.634 1.00 0.00 C ATOM 653 C GLY B 23 -10.190 -4.424 -2.419 1.00 0.00 C ATOM 654 O GLY B 23 -9.645 -5.154 -1.616 1.00 0.00 O ATOM 0 H GLY B 23 -10.113 -6.891 -3.103 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -10.442 -4.659 -4.553 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.949 -4.620 -3.659 1.00 0.00 H new ATOM 658 N PHE B 24 -10.164 -3.125 -2.278 1.00 0.00 N ATOM 659 CA PHE B 24 -9.460 -2.518 -1.114 1.00 0.00 C ATOM 660 C PHE B 24 -9.779 -1.024 -1.039 1.00 0.00 C ATOM 661 O PHE B 24 -9.720 -0.316 -2.023 1.00 0.00 O ATOM 662 CB PHE B 24 -7.951 -2.702 -1.283 1.00 0.00 C ATOM 663 CG PHE B 24 -7.506 -2.012 -2.545 1.00 0.00 C ATOM 664 CD1 PHE B 24 -7.660 -2.652 -3.776 1.00 0.00 C ATOM 665 CD2 PHE B 24 -6.941 -0.731 -2.486 1.00 0.00 C ATOM 666 CE1 PHE B 24 -7.254 -2.014 -4.953 1.00 0.00 C ATOM 667 CE2 PHE B 24 -6.534 -0.092 -3.663 1.00 0.00 C ATOM 668 CZ PHE B 24 -6.691 -0.735 -4.897 1.00 0.00 C ATOM 0 H PHE B 24 -10.599 -2.461 -2.918 1.00 0.00 H new ATOM 0 HA PHE B 24 -9.792 -3.006 -0.198 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.424 -2.289 -0.423 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.705 -3.763 -1.328 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -8.093 -3.640 -3.820 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.820 -0.237 -1.533 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.375 -2.509 -5.905 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.099 0.896 -3.619 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.377 -0.243 -5.806 1.00 0.00 H new ATOM 678 N PHE B 25 -10.109 -0.536 0.127 1.00 0.00 N ATOM 679 CA PHE B 25 -10.419 0.913 0.266 1.00 0.00 C ATOM 680 C PHE B 25 -9.128 1.672 0.581 1.00 0.00 C ATOM 681 O PHE B 25 -8.518 1.475 1.611 1.00 0.00 O ATOM 682 CB PHE B 25 -11.421 1.116 1.405 1.00 0.00 C ATOM 683 CG PHE B 25 -10.762 0.778 2.719 1.00 0.00 C ATOM 684 CD1 PHE B 25 -10.695 -0.553 3.147 1.00 0.00 C ATOM 685 CD2 PHE B 25 -10.215 1.796 3.512 1.00 0.00 C ATOM 686 CE1 PHE B 25 -10.082 -0.868 4.365 1.00 0.00 C ATOM 687 CE2 PHE B 25 -9.600 1.481 4.730 1.00 0.00 C ATOM 688 CZ PHE B 25 -9.536 0.149 5.157 1.00 0.00 C ATOM 0 H PHE B 25 -10.177 -1.079 0.988 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.850 1.287 -0.663 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -11.771 2.148 1.416 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -12.296 0.484 1.251 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.117 -1.338 2.537 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.268 2.824 3.184 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.030 -1.895 4.694 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.175 2.265 5.340 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.065 -0.094 6.098 1.00 0.00 H new ATOM 698 N TYR B 26 -8.704 2.537 -0.299 1.00 0.00 N ATOM 699 CA TYR B 26 -7.449 3.301 -0.049 1.00 0.00 C ATOM 700 C TYR B 26 -7.781 4.622 0.648 1.00 0.00 C ATOM 701 O TYR B 26 -8.873 5.142 0.528 1.00 0.00 O ATOM 702 CB TYR B 26 -6.754 3.583 -1.382 1.00 0.00 C ATOM 703 CG TYR B 26 -5.381 4.157 -1.128 1.00 0.00 C ATOM 704 CD1 TYR B 26 -4.574 3.625 -0.114 1.00 0.00 C ATOM 705 CD2 TYR B 26 -4.914 5.221 -1.909 1.00 0.00 C ATOM 706 CE1 TYR B 26 -3.299 4.159 0.116 1.00 0.00 C ATOM 707 CE2 TYR B 26 -3.640 5.754 -1.678 1.00 0.00 C ATOM 708 CZ TYR B 26 -2.833 5.222 -0.665 1.00 0.00 C ATOM 709 OH TYR B 26 -1.576 5.746 -0.437 1.00 0.00 O ATOM 0 H TYR B 26 -9.172 2.748 -1.180 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.787 2.716 0.590 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.673 2.664 -1.963 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -7.347 4.281 -1.972 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.934 2.805 0.489 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.537 5.631 -2.690 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -2.675 3.750 0.897 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -3.280 6.575 -2.281 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.407 6.478 -1.067 1.00 0.00 H new ATOM 719 N THR B 27 -6.844 5.170 1.372 1.00 0.00 N ATOM 720 CA THR B 27 -7.103 6.458 2.075 1.00 0.00 C ATOM 721 C THR B 27 -5.882 7.371 1.926 1.00 0.00 C ATOM 722 O THR B 27 -5.191 7.645 2.886 1.00 0.00 O ATOM 723 CB THR B 27 -7.361 6.190 3.560 1.00 0.00 C ATOM 724 OG1 THR B 27 -7.077 7.365 4.306 1.00 0.00 O ATOM 725 CG2 THR B 27 -6.460 5.049 4.037 1.00 0.00 C ATOM 0 H THR B 27 -5.911 4.782 1.507 1.00 0.00 H new ATOM 0 HA THR B 27 -7.977 6.941 1.638 1.00 0.00 H new ATOM 0 HB THR B 27 -8.404 5.910 3.705 1.00 0.00 H new ATOM 0 HG1 THR B 27 -6.107 7.485 4.371 1.00 0.00 H new ATOM 0 HG21 THR B 27 -6.644 4.858 5.094 1.00 0.00 H new ATOM 0 HG22 THR B 27 -6.678 4.149 3.463 1.00 0.00 H new ATOM 0 HG23 THR B 27 -5.416 5.326 3.894 1.00 0.00 H new