USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 287 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 Set 1.1: A 9 SER OG : rot -87:sc= -3.37! USER MOD Set 1.2: B 5 HIS : no HD1:sc= -22.2! C(o=-26!,f=-28!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 65:sc= -0.177! USER MOD Single : A 12 SER OG : rot 180:sc= 0.117 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.138 X(o=-0.14,f=-0.32) USER MOD Single : A 18 ASN : amide:sc= 0.231 X(o=0.23,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.165 K(o=-0.17,f=-2!) USER MOD Single : B 9 SER OG : rot 30:sc= 0.101 USER MOD Single : B 26 TYR OH : rot -130:sc= -4.07! USER MOD ----------------------------------------------------------------- ATOM 29 N GLY A 3 -0.402 5.526 3.631 1.00 0.00 N ATOM 30 CA GLY A 3 0.578 6.438 2.976 1.00 0.00 C ATOM 31 C GLY A 3 1.956 5.774 2.967 1.00 0.00 C ATOM 32 O GLY A 3 2.099 4.617 3.309 1.00 0.00 O ATOM 0 HA2 GLY A 3 0.261 6.660 1.957 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.622 7.387 3.510 1.00 0.00 H new ATOM 36 N GLU A 4 2.973 6.492 2.581 1.00 0.00 N ATOM 37 CA GLU A 4 4.335 5.890 2.554 1.00 0.00 C ATOM 38 C GLU A 4 4.980 6.009 3.936 1.00 0.00 C ATOM 39 O GLU A 4 6.173 5.837 4.091 1.00 0.00 O ATOM 40 CB GLU A 4 5.192 6.619 1.519 1.00 0.00 C ATOM 41 CG GLU A 4 4.484 6.584 0.163 1.00 0.00 C ATOM 42 CD GLU A 4 4.191 8.013 -0.296 1.00 0.00 C ATOM 43 OE1 GLU A 4 4.856 8.916 0.181 1.00 0.00 O ATOM 44 OE2 GLU A 4 3.303 8.180 -1.117 1.00 0.00 O ATOM 0 H GLU A 4 2.921 7.466 2.284 1.00 0.00 H new ATOM 0 HA GLU A 4 4.261 4.836 2.285 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.358 7.651 1.829 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.172 6.147 1.443 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.108 6.075 -0.572 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.556 6.018 0.240 1.00 0.00 H new ATOM 51 N GLN A 5 4.203 6.297 4.943 1.00 0.00 N ATOM 52 CA GLN A 5 4.776 6.419 6.312 1.00 0.00 C ATOM 53 C GLN A 5 5.572 5.154 6.640 1.00 0.00 C ATOM 54 O GLN A 5 6.581 5.200 7.315 1.00 0.00 O ATOM 55 CB GLN A 5 3.645 6.588 7.328 1.00 0.00 C ATOM 56 CG GLN A 5 4.181 7.301 8.571 1.00 0.00 C ATOM 57 CD GLN A 5 3.912 8.802 8.456 1.00 0.00 C ATOM 58 OE1 GLN A 5 4.804 9.569 8.151 1.00 0.00 O ATOM 59 NE2 GLN A 5 2.711 9.256 8.687 1.00 0.00 N ATOM 0 H GLN A 5 3.197 6.453 4.877 1.00 0.00 H new ATOM 0 HA GLN A 5 5.433 7.287 6.356 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.830 7.163 6.889 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.238 5.614 7.601 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.703 6.903 9.466 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.251 7.120 8.674 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.963 8.612 8.943 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.520 10.255 8.612 1.00 0.00 H new ATOM 68 N CYS A 6 5.126 4.023 6.165 1.00 0.00 N ATOM 69 CA CYS A 6 5.854 2.755 6.447 1.00 0.00 C ATOM 70 C CYS A 6 7.301 2.879 5.962 1.00 0.00 C ATOM 71 O CYS A 6 7.589 2.730 4.792 1.00 0.00 O ATOM 72 CB CYS A 6 5.163 1.599 5.714 1.00 0.00 C ATOM 73 SG CYS A 6 3.829 0.945 6.749 1.00 0.00 S ATOM 0 H CYS A 6 4.287 3.923 5.593 1.00 0.00 H new ATOM 0 HA CYS A 6 5.848 2.560 7.519 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.763 1.945 4.761 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.884 0.813 5.490 1.00 0.00 H new ATOM 78 N CYS A 7 8.217 3.151 6.855 1.00 0.00 N ATOM 79 CA CYS A 7 9.644 3.284 6.440 1.00 0.00 C ATOM 80 C CYS A 7 10.543 2.558 7.445 1.00 0.00 C ATOM 81 O CYS A 7 10.145 2.276 8.558 1.00 0.00 O ATOM 82 CB CYS A 7 10.024 4.766 6.392 1.00 0.00 C ATOM 83 SG CYS A 7 11.130 5.062 4.990 1.00 0.00 S ATOM 0 H CYS A 7 8.039 3.286 7.850 1.00 0.00 H new ATOM 0 HA CYS A 7 9.776 2.841 5.453 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.128 5.379 6.297 1.00 0.00 H new ATOM 0 HB3 CYS A 7 10.513 5.057 7.322 1.00 0.00 H new ATOM 88 N THR A 8 11.754 2.250 7.062 1.00 0.00 N ATOM 89 CA THR A 8 12.675 1.538 7.995 1.00 0.00 C ATOM 90 C THR A 8 11.986 0.280 8.528 1.00 0.00 C ATOM 91 O THR A 8 12.012 0.001 9.710 1.00 0.00 O ATOM 92 CB THR A 8 13.035 2.453 9.170 1.00 0.00 C ATOM 93 OG1 THR A 8 12.017 3.430 9.343 1.00 0.00 O ATOM 94 CG2 THR A 8 14.368 3.151 8.892 1.00 0.00 C ATOM 0 H THR A 8 12.145 2.461 6.144 1.00 0.00 H new ATOM 0 HA THR A 8 13.584 1.263 7.460 1.00 0.00 H new ATOM 0 HB THR A 8 13.123 1.854 10.077 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.183 2.990 9.608 1.00 0.00 H new ATOM 0 HG21 THR A 8 14.620 3.801 9.730 1.00 0.00 H new ATOM 0 HG22 THR A 8 15.151 2.403 8.764 1.00 0.00 H new ATOM 0 HG23 THR A 8 14.284 3.747 7.983 1.00 0.00 H new ATOM 102 N SER A 9 11.363 -0.480 7.667 1.00 0.00 N ATOM 103 CA SER A 9 10.668 -1.715 8.131 1.00 0.00 C ATOM 104 C SER A 9 10.053 -2.437 6.930 1.00 0.00 C ATOM 105 O SER A 9 10.492 -2.279 5.808 1.00 0.00 O ATOM 106 CB SER A 9 9.565 -1.332 9.122 1.00 0.00 C ATOM 107 OG SER A 9 9.549 0.080 9.289 1.00 0.00 O ATOM 0 H SER A 9 11.306 -0.299 6.665 1.00 0.00 H new ATOM 0 HA SER A 9 11.383 -2.376 8.620 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.597 -1.677 8.757 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.737 -1.821 10.081 1.00 0.00 H new ATOM 0 HG SER A 9 10.177 0.333 9.998 1.00 0.00 H new ATOM 113 N ILE A 10 9.038 -3.229 7.153 1.00 0.00 N ATOM 114 CA ILE A 10 8.393 -3.956 6.024 1.00 0.00 C ATOM 115 C ILE A 10 6.931 -4.235 6.383 1.00 0.00 C ATOM 116 O ILE A 10 6.505 -5.370 6.472 1.00 0.00 O ATOM 117 CB ILE A 10 9.135 -5.270 5.768 1.00 0.00 C ATOM 118 CG1 ILE A 10 8.648 -5.884 4.454 1.00 0.00 C ATOM 119 CG2 ILE A 10 8.870 -6.243 6.916 1.00 0.00 C ATOM 120 CD1 ILE A 10 9.530 -7.080 4.092 1.00 0.00 C ATOM 0 H ILE A 10 8.628 -3.403 8.071 1.00 0.00 H new ATOM 0 HA ILE A 10 8.434 -3.350 5.119 1.00 0.00 H new ATOM 0 HB ILE A 10 10.205 -5.073 5.703 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.610 -6.201 4.551 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.681 -5.140 3.658 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.400 -7.177 6.731 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.221 -5.806 7.851 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.800 -6.440 6.986 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.183 -7.518 3.156 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.562 -6.749 3.978 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.474 -7.827 4.884 1.00 0.00 H new ATOM 132 N CYS A 11 6.166 -3.195 6.596 1.00 0.00 N ATOM 133 CA CYS A 11 4.727 -3.360 6.960 1.00 0.00 C ATOM 134 C CYS A 11 4.118 -4.538 6.198 1.00 0.00 C ATOM 135 O CYS A 11 4.021 -4.526 4.986 1.00 0.00 O ATOM 136 CB CYS A 11 3.973 -2.074 6.606 1.00 0.00 C ATOM 137 SG CYS A 11 4.622 -0.707 7.600 1.00 0.00 S ATOM 0 H CYS A 11 6.481 -2.227 6.532 1.00 0.00 H new ATOM 0 HA CYS A 11 4.647 -3.557 8.029 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.086 -1.853 5.545 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.907 -2.201 6.793 1.00 0.00 H new ATOM 142 N SER A 12 3.705 -5.557 6.902 1.00 0.00 N ATOM 143 CA SER A 12 3.099 -6.737 6.225 1.00 0.00 C ATOM 144 C SER A 12 1.887 -6.287 5.409 1.00 0.00 C ATOM 145 O SER A 12 1.430 -5.167 5.525 1.00 0.00 O ATOM 146 CB SER A 12 2.655 -7.754 7.276 1.00 0.00 C ATOM 147 OG SER A 12 3.385 -7.538 8.477 1.00 0.00 O ATOM 0 H SER A 12 3.762 -5.622 7.918 1.00 0.00 H new ATOM 0 HA SER A 12 3.834 -7.195 5.563 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.586 -7.656 7.464 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.823 -8.767 6.912 1.00 0.00 H new ATOM 0 HG SER A 12 3.101 -8.188 9.154 1.00 0.00 H new ATOM 153 N LEU A 13 1.359 -7.150 4.585 1.00 0.00 N ATOM 154 CA LEU A 13 0.175 -6.768 3.765 1.00 0.00 C ATOM 155 C LEU A 13 -1.098 -6.978 4.586 1.00 0.00 C ATOM 156 O LEU A 13 -1.996 -6.159 4.576 1.00 0.00 O ATOM 157 CB LEU A 13 0.122 -7.640 2.509 1.00 0.00 C ATOM 158 CG LEU A 13 0.890 -6.958 1.377 1.00 0.00 C ATOM 159 CD1 LEU A 13 0.326 -5.554 1.149 1.00 0.00 C ATOM 160 CD2 LEU A 13 2.367 -6.858 1.756 1.00 0.00 C ATOM 0 H LEU A 13 1.696 -8.102 4.444 1.00 0.00 H new ATOM 0 HA LEU A 13 0.254 -5.720 3.475 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.553 -8.619 2.716 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.914 -7.804 2.212 1.00 0.00 H new ATOM 0 HG LEU A 13 0.786 -7.542 0.463 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.874 -5.068 0.342 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.728 -5.624 0.881 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.430 -4.968 2.062 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.917 -6.372 0.950 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.469 -6.273 2.670 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.769 -7.858 1.918 1.00 0.00 H new ATOM 172 N TYR A 14 -1.186 -8.069 5.296 1.00 0.00 N ATOM 173 CA TYR A 14 -2.401 -8.330 6.116 1.00 0.00 C ATOM 174 C TYR A 14 -2.747 -7.080 6.928 1.00 0.00 C ATOM 175 O TYR A 14 -3.896 -6.814 7.217 1.00 0.00 O ATOM 176 CB TYR A 14 -2.139 -9.498 7.061 1.00 0.00 C ATOM 177 CG TYR A 14 -2.687 -10.767 6.455 1.00 0.00 C ATOM 178 CD1 TYR A 14 -1.909 -11.510 5.560 1.00 0.00 C ATOM 179 CD2 TYR A 14 -3.976 -11.200 6.787 1.00 0.00 C ATOM 180 CE1 TYR A 14 -2.419 -12.686 4.999 1.00 0.00 C ATOM 181 CE2 TYR A 14 -4.486 -12.375 6.226 1.00 0.00 C ATOM 182 CZ TYR A 14 -3.708 -13.119 5.330 1.00 0.00 C ATOM 183 OH TYR A 14 -4.211 -14.278 4.777 1.00 0.00 O ATOM 0 H TYR A 14 -0.468 -8.792 5.343 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.235 -8.578 5.460 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.069 -9.601 7.241 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.609 -9.311 8.027 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.915 -11.176 5.302 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.577 -10.626 7.477 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.817 -13.260 4.310 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.480 -12.709 6.484 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.118 -14.434 5.114 1.00 0.00 H new ATOM 193 N GLN A 15 -1.760 -6.310 7.297 1.00 0.00 N ATOM 194 CA GLN A 15 -2.022 -5.084 8.081 1.00 0.00 C ATOM 195 C GLN A 15 -2.717 -4.050 7.190 1.00 0.00 C ATOM 196 O GLN A 15 -3.705 -3.453 7.567 1.00 0.00 O ATOM 197 CB GLN A 15 -0.685 -4.531 8.561 1.00 0.00 C ATOM 198 CG GLN A 15 -0.182 -5.356 9.748 1.00 0.00 C ATOM 199 CD GLN A 15 -1.023 -5.039 10.986 1.00 0.00 C ATOM 200 OE1 GLN A 15 -1.950 -5.758 11.305 1.00 0.00 O ATOM 201 NE2 GLN A 15 -0.736 -3.987 11.704 1.00 0.00 N ATOM 0 H GLN A 15 -0.778 -6.485 7.084 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.664 -5.307 8.933 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.044 -4.560 7.751 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.796 -3.487 8.853 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.243 -6.419 9.517 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.867 -5.132 9.941 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.042 -3.384 11.437 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.289 -3.768 12.532 1.00 0.00 H new ATOM 210 N LEU A 16 -2.205 -3.841 6.009 1.00 0.00 N ATOM 211 CA LEU A 16 -2.827 -2.852 5.083 1.00 0.00 C ATOM 212 C LEU A 16 -4.183 -3.382 4.606 1.00 0.00 C ATOM 213 O LEU A 16 -4.961 -2.670 4.006 1.00 0.00 O ATOM 214 CB LEU A 16 -1.907 -2.650 3.870 1.00 0.00 C ATOM 215 CG LEU A 16 -0.935 -1.482 4.101 1.00 0.00 C ATOM 216 CD1 LEU A 16 -0.626 -1.316 5.594 1.00 0.00 C ATOM 217 CD2 LEU A 16 0.369 -1.766 3.355 1.00 0.00 C ATOM 0 H LEU A 16 -1.379 -4.315 5.643 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.969 -1.904 5.602 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.344 -3.564 3.681 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.508 -2.456 2.982 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.397 -0.565 3.734 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.064 -0.483 5.732 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.550 -1.116 6.137 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.172 -2.231 5.975 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.065 -0.942 3.513 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.809 -2.690 3.730 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.164 -1.868 2.289 1.00 0.00 H new ATOM 229 N GLU A 17 -4.466 -4.630 4.862 1.00 0.00 N ATOM 230 CA GLU A 17 -5.766 -5.208 4.415 1.00 0.00 C ATOM 231 C GLU A 17 -6.924 -4.489 5.109 1.00 0.00 C ATOM 232 O GLU A 17 -8.041 -4.481 4.629 1.00 0.00 O ATOM 233 CB GLU A 17 -5.809 -6.695 4.764 1.00 0.00 C ATOM 234 CG GLU A 17 -4.953 -7.480 3.768 1.00 0.00 C ATOM 235 CD GLU A 17 -5.426 -8.935 3.727 1.00 0.00 C ATOM 236 OE1 GLU A 17 -6.627 -9.147 3.743 1.00 0.00 O ATOM 237 OE2 GLU A 17 -4.578 -9.812 3.682 1.00 0.00 O ATOM 0 H GLU A 17 -3.853 -5.275 5.361 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.861 -5.081 3.337 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.441 -6.852 5.778 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.837 -7.055 4.739 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.028 -7.034 2.776 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.904 -7.435 4.059 1.00 0.00 H new ATOM 244 N ASN A 18 -6.670 -3.887 6.237 1.00 0.00 N ATOM 245 CA ASN A 18 -7.756 -3.172 6.967 1.00 0.00 C ATOM 246 C ASN A 18 -8.271 -2.002 6.123 1.00 0.00 C ATOM 247 O ASN A 18 -9.376 -1.533 6.308 1.00 0.00 O ATOM 248 CB ASN A 18 -7.208 -2.636 8.289 1.00 0.00 C ATOM 249 CG ASN A 18 -7.086 -3.783 9.294 1.00 0.00 C ATOM 250 OD1 ASN A 18 -7.939 -3.956 10.142 1.00 0.00 O ATOM 251 ND2 ASN A 18 -6.055 -4.579 9.234 1.00 0.00 N ATOM 0 H ASN A 18 -5.755 -3.859 6.687 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.575 -3.865 7.158 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.234 -2.173 8.130 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.868 -1.863 8.682 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.964 -5.347 9.899 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -5.339 -4.434 8.522 1.00 0.00 H new ATOM 258 N TYR A 19 -7.477 -1.520 5.208 1.00 0.00 N ATOM 259 CA TYR A 19 -7.921 -0.372 4.367 1.00 0.00 C ATOM 260 C TYR A 19 -8.508 -0.876 3.044 1.00 0.00 C ATOM 261 O TYR A 19 -8.616 -0.137 2.086 1.00 0.00 O ATOM 262 CB TYR A 19 -6.726 0.538 4.080 1.00 0.00 C ATOM 263 CG TYR A 19 -5.972 0.798 5.363 1.00 0.00 C ATOM 264 CD1 TYR A 19 -6.518 1.644 6.336 1.00 0.00 C ATOM 265 CD2 TYR A 19 -4.730 0.192 5.581 1.00 0.00 C ATOM 266 CE1 TYR A 19 -5.821 1.883 7.525 1.00 0.00 C ATOM 267 CE2 TYR A 19 -4.034 0.431 6.770 1.00 0.00 C ATOM 268 CZ TYR A 19 -4.579 1.277 7.743 1.00 0.00 C ATOM 269 OH TYR A 19 -3.892 1.513 8.918 1.00 0.00 O ATOM 0 H TYR A 19 -6.541 -1.870 5.006 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.689 0.184 4.904 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.068 0.072 3.347 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.067 1.479 3.649 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.477 2.112 6.169 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.309 -0.461 4.831 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.242 2.536 8.275 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.075 -0.037 6.938 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.048 1.015 8.909 1.00 0.00 H new ATOM 279 N CYS A 20 -8.896 -2.120 2.978 1.00 0.00 N ATOM 280 CA CYS A 20 -9.480 -2.646 1.710 1.00 0.00 C ATOM 281 C CYS A 20 -10.793 -1.907 1.428 1.00 0.00 C ATOM 282 O CYS A 20 -11.336 -1.231 2.278 1.00 0.00 O ATOM 283 CB CYS A 20 -9.701 -4.170 1.843 1.00 0.00 C ATOM 284 SG CYS A 20 -11.203 -4.723 0.977 1.00 0.00 S ATOM 0 H CYS A 20 -8.835 -2.793 3.742 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.803 -2.478 0.873 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.836 -4.698 1.441 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.773 -4.435 2.898 1.00 0.00 H new ATOM 289 N ASN A 21 -11.298 -2.034 0.234 1.00 0.00 N ATOM 290 CA ASN A 21 -12.570 -1.347 -0.123 1.00 0.00 C ATOM 291 C ASN A 21 -13.755 -2.192 0.350 1.00 0.00 C ATOM 292 O ASN A 21 -14.572 -1.669 1.090 1.00 0.00 O ATOM 293 CB ASN A 21 -12.644 -1.169 -1.642 1.00 0.00 C ATOM 294 CG ASN A 21 -13.687 -0.106 -1.983 1.00 0.00 C ATOM 295 OD1 ASN A 21 -14.800 -0.151 -1.500 1.00 0.00 O ATOM 296 ND2 ASN A 21 -13.367 0.857 -2.802 1.00 0.00 N ATOM 0 H ASN A 21 -10.882 -2.588 -0.515 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.604 -0.370 0.360 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.669 -0.875 -2.032 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -12.905 -2.115 -2.117 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -14.052 1.575 -3.038 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.431 0.893 -3.206 1.00 0.00 H new ATOM 368 N HIS B 5 9.616 -2.543 1.751 1.00 0.00 N ATOM 369 CA HIS B 5 8.863 -1.530 2.542 1.00 0.00 C ATOM 370 C HIS B 5 8.212 -0.512 1.606 1.00 0.00 C ATOM 371 O HIS B 5 8.375 -0.561 0.402 1.00 0.00 O ATOM 372 CB HIS B 5 9.806 -0.803 3.498 1.00 0.00 C ATOM 373 CG HIS B 5 9.046 -0.457 4.746 1.00 0.00 C ATOM 374 ND1 HIS B 5 9.526 0.435 5.691 1.00 0.00 N ATOM 375 CD2 HIS B 5 7.833 -0.888 5.219 1.00 0.00 C ATOM 376 CE1 HIS B 5 8.612 0.507 6.677 1.00 0.00 C ATOM 377 NE2 HIS B 5 7.561 -0.279 6.439 1.00 0.00 N ATOM 0 HA HIS B 5 8.090 -2.042 3.115 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.662 -1.434 3.738 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.197 0.100 3.030 1.00 0.00 H new ATOM 0 HD2 HIS B 5 7.186 -1.594 4.719 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.717 1.127 7.555 1.00 0.00 H new ATOM 0 HE2 HIS B 5 6.736 -0.406 7.025 1.00 0.00 H new ATOM 385 N LEU B 6 7.467 0.408 2.156 1.00 0.00 N ATOM 386 CA LEU B 6 6.789 1.430 1.313 1.00 0.00 C ATOM 387 C LEU B 6 7.175 2.831 1.796 1.00 0.00 C ATOM 388 O LEU B 6 6.636 3.336 2.760 1.00 0.00 O ATOM 389 CB LEU B 6 5.271 1.245 1.427 1.00 0.00 C ATOM 390 CG LEU B 6 4.906 -0.226 1.190 1.00 0.00 C ATOM 391 CD1 LEU B 6 5.661 -0.762 -0.028 1.00 0.00 C ATOM 392 CD2 LEU B 6 5.277 -1.049 2.425 1.00 0.00 C ATOM 0 H LEU B 6 7.299 0.495 3.158 1.00 0.00 H new ATOM 0 HA LEU B 6 7.096 1.313 0.274 1.00 0.00 H new ATOM 0 HB2 LEU B 6 4.931 1.559 2.414 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.763 1.877 0.699 1.00 0.00 H new ATOM 0 HG LEU B 6 3.834 -0.304 1.008 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.396 -1.807 -0.189 1.00 0.00 H new ATOM 0 HD12 LEU B 6 5.391 -0.179 -0.909 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.734 -0.682 0.145 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.018 -2.094 2.257 1.00 0.00 H new ATOM 0 HD22 LEU B 6 6.348 -0.966 2.609 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.730 -0.674 3.290 1.00 0.00 H new ATOM 404 N CYS B 7 8.107 3.463 1.132 1.00 0.00 N ATOM 405 CA CYS B 7 8.529 4.829 1.555 1.00 0.00 C ATOM 406 C CYS B 7 8.639 5.735 0.326 1.00 0.00 C ATOM 407 O CYS B 7 9.174 5.352 -0.695 1.00 0.00 O ATOM 408 CB CYS B 7 9.892 4.747 2.249 1.00 0.00 C ATOM 409 SG CYS B 7 9.956 5.946 3.605 1.00 0.00 S ATOM 0 H CYS B 7 8.593 3.092 0.316 1.00 0.00 H new ATOM 0 HA CYS B 7 7.791 5.240 2.244 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.056 3.740 2.632 1.00 0.00 H new ATOM 0 HB3 CYS B 7 10.689 4.949 1.533 1.00 0.00 H new ATOM 414 N GLY B 8 8.137 6.936 0.418 1.00 0.00 N ATOM 415 CA GLY B 8 8.213 7.867 -0.743 1.00 0.00 C ATOM 416 C GLY B 8 6.925 7.766 -1.562 1.00 0.00 C ATOM 417 O GLY B 8 6.209 8.733 -1.732 1.00 0.00 O ATOM 0 H GLY B 8 7.677 7.313 1.247 1.00 0.00 H new ATOM 0 HA2 GLY B 8 8.356 8.890 -0.394 1.00 0.00 H new ATOM 0 HA3 GLY B 8 9.073 7.620 -1.366 1.00 0.00 H new ATOM 421 N SER B 9 6.625 6.602 -2.071 1.00 0.00 N ATOM 422 CA SER B 9 5.381 6.439 -2.877 1.00 0.00 C ATOM 423 C SER B 9 5.293 4.998 -3.387 1.00 0.00 C ATOM 424 O SER B 9 4.832 4.745 -4.483 1.00 0.00 O ATOM 425 CB SER B 9 5.417 7.398 -4.067 1.00 0.00 C ATOM 426 OG SER B 9 4.189 8.112 -4.133 1.00 0.00 O ATOM 0 H SER B 9 7.187 5.757 -1.964 1.00 0.00 H new ATOM 0 HA SER B 9 4.512 6.661 -2.257 1.00 0.00 H new ATOM 0 HB2 SER B 9 6.250 8.093 -3.963 1.00 0.00 H new ATOM 0 HB3 SER B 9 5.578 6.843 -4.991 1.00 0.00 H new ATOM 0 HG SER B 9 3.818 8.210 -3.231 1.00 0.00 H new ATOM 432 N GLU B 10 5.736 4.052 -2.605 1.00 0.00 N ATOM 433 CA GLU B 10 5.681 2.632 -3.050 1.00 0.00 C ATOM 434 C GLU B 10 4.643 1.866 -2.227 1.00 0.00 C ATOM 435 O GLU B 10 4.557 0.656 -2.295 1.00 0.00 O ATOM 436 CB GLU B 10 7.054 1.987 -2.852 1.00 0.00 C ATOM 437 CG GLU B 10 8.033 2.534 -3.892 1.00 0.00 C ATOM 438 CD GLU B 10 8.230 1.498 -5.000 1.00 0.00 C ATOM 439 OE1 GLU B 10 8.356 0.330 -4.675 1.00 0.00 O ATOM 440 OE2 GLU B 10 8.253 1.891 -6.155 1.00 0.00 O ATOM 0 H GLU B 10 6.133 4.202 -1.678 1.00 0.00 H new ATOM 0 HA GLU B 10 5.402 2.598 -4.103 1.00 0.00 H new ATOM 0 HB2 GLU B 10 7.422 2.193 -1.847 1.00 0.00 H new ATOM 0 HB3 GLU B 10 6.975 0.904 -2.946 1.00 0.00 H new ATOM 0 HG2 GLU B 10 7.651 3.464 -4.313 1.00 0.00 H new ATOM 0 HG3 GLU B 10 8.989 2.765 -3.421 1.00 0.00 H new ATOM 447 N LEU B 11 3.855 2.553 -1.445 1.00 0.00 N ATOM 448 CA LEU B 11 2.833 1.845 -0.624 1.00 0.00 C ATOM 449 C LEU B 11 1.602 1.543 -1.478 1.00 0.00 C ATOM 450 O LEU B 11 0.833 0.657 -1.173 1.00 0.00 O ATOM 451 CB LEU B 11 2.423 2.714 0.565 1.00 0.00 C ATOM 452 CG LEU B 11 1.404 1.957 1.419 1.00 0.00 C ATOM 453 CD1 LEU B 11 2.137 1.066 2.424 1.00 0.00 C ATOM 454 CD2 LEU B 11 0.520 2.955 2.171 1.00 0.00 C ATOM 0 H LEU B 11 3.874 3.567 -1.340 1.00 0.00 H new ATOM 0 HA LEU B 11 3.261 0.912 -0.258 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.298 2.968 1.163 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.994 3.652 0.213 1.00 0.00 H new ATOM 0 HG LEU B 11 0.782 1.338 0.772 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.409 0.528 3.031 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.762 0.352 1.889 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.762 1.683 3.069 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.205 2.413 2.778 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.141 3.577 2.816 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.006 3.586 1.455 1.00 0.00 H new ATOM 466 N VAL B 12 1.405 2.261 -2.549 1.00 0.00 N ATOM 467 CA VAL B 12 0.219 1.989 -3.404 1.00 0.00 C ATOM 468 C VAL B 12 0.225 0.503 -3.771 1.00 0.00 C ATOM 469 O VAL B 12 -0.804 -0.139 -3.836 1.00 0.00 O ATOM 470 CB VAL B 12 0.280 2.893 -4.654 1.00 0.00 C ATOM 471 CG1 VAL B 12 0.496 2.071 -5.927 1.00 0.00 C ATOM 472 CG2 VAL B 12 -1.030 3.674 -4.780 1.00 0.00 C ATOM 0 H VAL B 12 2.010 3.019 -2.866 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.710 2.213 -2.880 1.00 0.00 H new ATOM 0 HB VAL B 12 1.122 3.576 -4.538 1.00 0.00 H new ATOM 0 HG11 VAL B 12 0.534 2.738 -6.788 1.00 0.00 H new ATOM 0 HG12 VAL B 12 1.435 1.522 -5.851 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -0.327 1.367 -6.049 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -0.989 4.313 -5.662 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.862 2.976 -4.876 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.173 4.290 -3.892 1.00 0.00 H new ATOM 482 N GLU B 13 1.386 -0.045 -3.995 1.00 0.00 N ATOM 483 CA GLU B 13 1.471 -1.492 -4.338 1.00 0.00 C ATOM 484 C GLU B 13 1.066 -2.311 -3.112 1.00 0.00 C ATOM 485 O GLU B 13 0.268 -3.222 -3.194 1.00 0.00 O ATOM 486 CB GLU B 13 2.904 -1.842 -4.739 1.00 0.00 C ATOM 487 CG GLU B 13 2.888 -3.034 -5.696 1.00 0.00 C ATOM 488 CD GLU B 13 2.823 -2.530 -7.139 1.00 0.00 C ATOM 489 OE1 GLU B 13 3.714 -1.794 -7.529 1.00 0.00 O ATOM 490 OE2 GLU B 13 1.883 -2.889 -7.830 1.00 0.00 O ATOM 0 H GLU B 13 2.279 0.446 -3.956 1.00 0.00 H new ATOM 0 HA GLU B 13 0.805 -1.716 -5.171 1.00 0.00 H new ATOM 0 HB2 GLU B 13 3.379 -0.985 -5.216 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.493 -2.081 -3.853 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.781 -3.642 -5.552 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.031 -3.673 -5.484 1.00 0.00 H new ATOM 497 N ALA B 14 1.606 -1.981 -1.968 1.00 0.00 N ATOM 498 CA ALA B 14 1.244 -2.727 -0.731 1.00 0.00 C ATOM 499 C ALA B 14 -0.271 -2.667 -0.543 1.00 0.00 C ATOM 500 O ALA B 14 -0.872 -3.538 0.053 1.00 0.00 O ATOM 501 CB ALA B 14 1.934 -2.085 0.474 1.00 0.00 C ATOM 0 H ALA B 14 2.281 -1.228 -1.839 1.00 0.00 H new ATOM 0 HA ALA B 14 1.566 -3.765 -0.818 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.669 -2.631 1.379 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.015 -2.117 0.334 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.611 -1.048 0.568 1.00 0.00 H new ATOM 507 N LEU B 15 -0.891 -1.641 -1.059 1.00 0.00 N ATOM 508 CA LEU B 15 -2.364 -1.510 -0.929 1.00 0.00 C ATOM 509 C LEU B 15 -3.030 -2.316 -2.040 1.00 0.00 C ATOM 510 O LEU B 15 -4.125 -2.822 -1.888 1.00 0.00 O ATOM 511 CB LEU B 15 -2.750 -0.036 -1.052 1.00 0.00 C ATOM 512 CG LEU B 15 -2.416 0.680 0.252 1.00 0.00 C ATOM 513 CD1 LEU B 15 -2.319 2.187 -0.002 1.00 0.00 C ATOM 514 CD2 LEU B 15 -3.521 0.402 1.274 1.00 0.00 C ATOM 0 H LEU B 15 -0.434 -0.884 -1.568 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.692 -1.886 0.040 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.214 0.425 -1.882 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.814 0.057 -1.270 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.462 0.318 0.636 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.080 2.699 0.930 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.536 2.383 -0.734 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.272 2.554 -0.383 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.288 0.911 2.209 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -4.473 0.767 0.889 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -3.590 -0.671 1.453 1.00 0.00 H new ATOM 526 N GLU B 16 -2.370 -2.451 -3.157 1.00 0.00 N ATOM 527 CA GLU B 16 -2.953 -3.237 -4.276 1.00 0.00 C ATOM 528 C GLU B 16 -3.147 -4.681 -3.813 1.00 0.00 C ATOM 529 O GLU B 16 -4.033 -5.378 -4.267 1.00 0.00 O ATOM 530 CB GLU B 16 -2.001 -3.206 -5.472 1.00 0.00 C ATOM 531 CG GLU B 16 -2.057 -1.827 -6.132 1.00 0.00 C ATOM 532 CD GLU B 16 -2.802 -1.929 -7.464 1.00 0.00 C ATOM 533 OE1 GLU B 16 -3.968 -2.286 -7.442 1.00 0.00 O ATOM 534 OE2 GLU B 16 -2.194 -1.649 -8.483 1.00 0.00 O ATOM 0 H GLU B 16 -1.451 -2.050 -3.342 1.00 0.00 H new ATOM 0 HA GLU B 16 -3.911 -2.810 -4.571 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -0.984 -3.424 -5.147 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -2.278 -3.977 -6.191 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -2.560 -1.118 -5.475 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -1.048 -1.449 -6.296 1.00 0.00 H new ATOM 541 N LEU B 17 -2.327 -5.129 -2.904 1.00 0.00 N ATOM 542 CA LEU B 17 -2.461 -6.523 -2.397 1.00 0.00 C ATOM 543 C LEU B 17 -3.556 -6.563 -1.332 1.00 0.00 C ATOM 544 O LEU B 17 -4.162 -7.587 -1.085 1.00 0.00 O ATOM 545 CB LEU B 17 -1.133 -6.973 -1.783 1.00 0.00 C ATOM 546 CG LEU B 17 -1.216 -8.457 -1.419 1.00 0.00 C ATOM 547 CD1 LEU B 17 0.091 -9.151 -1.806 1.00 0.00 C ATOM 548 CD2 LEU B 17 -1.442 -8.598 0.087 1.00 0.00 C ATOM 0 H LEU B 17 -1.568 -4.588 -2.489 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.722 -7.190 -3.218 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.319 -6.806 -2.488 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.912 -6.381 -0.895 1.00 0.00 H new ATOM 0 HG LEU B 17 -2.044 -8.918 -1.957 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.032 -10.208 -1.547 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.253 -9.049 -2.879 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.920 -8.691 -1.268 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.501 -9.654 0.349 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -0.613 -8.137 0.624 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -2.373 -8.103 0.363 1.00 0.00 H new ATOM 560 N VAL B 18 -3.816 -5.450 -0.701 1.00 0.00 N ATOM 561 CA VAL B 18 -4.874 -5.417 0.347 1.00 0.00 C ATOM 562 C VAL B 18 -6.135 -6.091 -0.193 1.00 0.00 C ATOM 563 O VAL B 18 -6.447 -7.213 0.150 1.00 0.00 O ATOM 564 CB VAL B 18 -5.174 -3.961 0.718 1.00 0.00 C ATOM 565 CG1 VAL B 18 -6.511 -3.881 1.459 1.00 0.00 C ATOM 566 CG2 VAL B 18 -4.059 -3.441 1.620 1.00 0.00 C ATOM 0 H VAL B 18 -3.341 -4.563 -0.866 1.00 0.00 H new ATOM 0 HA VAL B 18 -4.535 -5.949 1.236 1.00 0.00 H new ATOM 0 HB VAL B 18 -5.232 -3.356 -0.187 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -6.720 -2.844 1.721 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -7.306 -4.261 0.817 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -6.460 -4.481 2.367 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -4.263 -2.405 1.890 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -4.009 -4.048 2.524 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.107 -3.498 1.092 1.00 0.00 H new ATOM 576 N CYS B 19 -6.858 -5.419 -1.045 1.00 0.00 N ATOM 577 CA CYS B 19 -8.086 -6.024 -1.618 1.00 0.00 C ATOM 578 C CYS B 19 -7.879 -6.199 -3.122 1.00 0.00 C ATOM 579 O CYS B 19 -8.445 -7.077 -3.739 1.00 0.00 O ATOM 580 CB CYS B 19 -9.285 -5.109 -1.348 1.00 0.00 C ATOM 581 SG CYS B 19 -10.537 -6.028 -0.415 1.00 0.00 S ATOM 0 H CYS B 19 -6.648 -4.475 -1.368 1.00 0.00 H new ATOM 0 HA CYS B 19 -8.282 -6.993 -1.159 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -8.968 -4.230 -0.786 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -9.704 -4.752 -2.289 1.00 0.00 H new ATOM 586 N GLY B 20 -7.047 -5.374 -3.703 1.00 0.00 N ATOM 587 CA GLY B 20 -6.761 -5.482 -5.163 1.00 0.00 C ATOM 588 C GLY B 20 -8.058 -5.433 -5.969 1.00 0.00 C ATOM 589 O GLY B 20 -8.476 -4.391 -6.433 1.00 0.00 O ATOM 0 H GLY B 20 -6.550 -4.624 -3.223 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.104 -4.669 -5.472 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -6.234 -6.414 -5.368 1.00 0.00 H new ATOM 593 N GLU B 21 -8.692 -6.557 -6.152 1.00 0.00 N ATOM 594 CA GLU B 21 -9.955 -6.581 -6.942 1.00 0.00 C ATOM 595 C GLU B 21 -10.984 -5.660 -6.288 1.00 0.00 C ATOM 596 O GLU B 21 -11.756 -5.001 -6.957 1.00 0.00 O ATOM 597 CB GLU B 21 -10.501 -8.009 -6.988 1.00 0.00 C ATOM 598 CG GLU B 21 -11.664 -8.079 -7.978 1.00 0.00 C ATOM 599 CD GLU B 21 -12.966 -7.726 -7.258 1.00 0.00 C ATOM 600 OE1 GLU B 21 -12.989 -7.810 -6.042 1.00 0.00 O ATOM 601 OE2 GLU B 21 -13.918 -7.374 -7.937 1.00 0.00 O ATOM 0 H GLU B 21 -8.390 -7.461 -5.789 1.00 0.00 H new ATOM 0 HA GLU B 21 -9.755 -6.237 -7.957 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -9.714 -8.701 -7.286 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -10.835 -8.314 -5.996 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -11.494 -7.389 -8.805 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -11.732 -9.079 -8.406 1.00 0.00 H new ATOM 608 N ARG B 22 -10.997 -5.599 -4.986 1.00 0.00 N ATOM 609 CA ARG B 22 -11.970 -4.710 -4.295 1.00 0.00 C ATOM 610 C ARG B 22 -11.396 -3.294 -4.227 1.00 0.00 C ATOM 611 O ARG B 22 -12.118 -2.324 -4.113 1.00 0.00 O ATOM 612 CB ARG B 22 -12.217 -5.228 -2.877 1.00 0.00 C ATOM 613 CG ARG B 22 -13.719 -5.245 -2.594 1.00 0.00 C ATOM 614 CD ARG B 22 -14.104 -6.580 -1.955 1.00 0.00 C ATOM 615 NE ARG B 22 -14.228 -7.621 -3.015 1.00 0.00 N ATOM 616 CZ ARG B 22 -14.253 -8.886 -2.691 1.00 0.00 C ATOM 617 NH1 ARG B 22 -14.162 -9.245 -1.439 1.00 0.00 N ATOM 618 NH2 ARG B 22 -14.363 -9.793 -3.622 1.00 0.00 N ATOM 0 H ARG B 22 -10.376 -6.126 -4.371 1.00 0.00 H new ATOM 0 HA ARG B 22 -12.911 -4.699 -4.845 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -11.804 -6.231 -2.768 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -11.707 -4.593 -2.153 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -13.984 -4.422 -1.930 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -14.276 -5.099 -3.520 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -13.351 -6.877 -1.225 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -15.047 -6.479 -1.417 1.00 0.00 H new ATOM 0 HE ARG B 22 -14.293 -7.345 -3.995 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -14.071 -8.537 -0.711 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -14.182 -10.234 -1.189 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -14.429 -9.514 -4.601 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -14.383 -10.781 -3.371 1.00 0.00 H new ATOM 632 N GLY B 23 -10.098 -3.172 -4.291 1.00 0.00 N ATOM 633 CA GLY B 23 -9.470 -1.821 -4.226 1.00 0.00 C ATOM 634 C GLY B 23 -9.254 -1.436 -2.765 1.00 0.00 C ATOM 635 O GLY B 23 -9.392 -2.248 -1.873 1.00 0.00 O ATOM 0 H GLY B 23 -9.445 -3.950 -4.386 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.519 -1.823 -4.758 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -10.108 -1.086 -4.717 1.00 0.00 H new ATOM 639 N PHE B 24 -8.923 -0.202 -2.510 1.00 0.00 N ATOM 640 CA PHE B 24 -8.709 0.233 -1.102 1.00 0.00 C ATOM 641 C PHE B 24 -9.100 1.701 -0.954 1.00 0.00 C ATOM 642 O PHE B 24 -9.432 2.369 -1.911 1.00 0.00 O ATOM 643 CB PHE B 24 -7.237 0.067 -0.720 1.00 0.00 C ATOM 644 CG PHE B 24 -6.366 0.298 -1.931 1.00 0.00 C ATOM 645 CD1 PHE B 24 -6.312 -0.661 -2.951 1.00 0.00 C ATOM 646 CD2 PHE B 24 -5.610 1.471 -2.036 1.00 0.00 C ATOM 647 CE1 PHE B 24 -5.506 -0.445 -4.072 1.00 0.00 C ATOM 648 CE2 PHE B 24 -4.804 1.688 -3.158 1.00 0.00 C ATOM 649 CZ PHE B 24 -4.751 0.729 -4.177 1.00 0.00 C ATOM 0 H PHE B 24 -8.791 0.524 -3.214 1.00 0.00 H new ATOM 0 HA PHE B 24 -9.325 -0.382 -0.446 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -6.974 0.773 0.068 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.065 -0.933 -0.323 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.894 -1.568 -2.871 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.649 2.210 -1.249 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.466 -1.185 -4.858 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.223 2.595 -3.239 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.128 0.895 -5.043 1.00 0.00 H new ATOM 659 N PHE B 25 -9.051 2.205 0.244 1.00 0.00 N ATOM 660 CA PHE B 25 -9.407 3.631 0.471 1.00 0.00 C ATOM 661 C PHE B 25 -8.123 4.431 0.688 1.00 0.00 C ATOM 662 O PHE B 25 -7.897 4.987 1.745 1.00 0.00 O ATOM 663 CB PHE B 25 -10.295 3.747 1.708 1.00 0.00 C ATOM 664 CG PHE B 25 -11.741 3.572 1.312 1.00 0.00 C ATOM 665 CD1 PHE B 25 -12.249 2.291 1.058 1.00 0.00 C ATOM 666 CD2 PHE B 25 -12.576 4.690 1.199 1.00 0.00 C ATOM 667 CE1 PHE B 25 -13.591 2.130 0.691 1.00 0.00 C ATOM 668 CE2 PHE B 25 -13.917 4.529 0.833 1.00 0.00 C ATOM 669 CZ PHE B 25 -14.424 3.249 0.578 1.00 0.00 C ATOM 0 H PHE B 25 -8.778 1.689 1.080 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.946 4.020 -0.393 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.014 2.991 2.442 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.152 4.719 2.181 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.606 1.428 1.145 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -12.185 5.678 1.394 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -13.983 1.143 0.495 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -14.561 5.392 0.747 1.00 0.00 H new ATOM 0 HZ PHE B 25 -15.459 3.125 0.294 1.00 0.00 H new ATOM 679 N TYR B 26 -7.273 4.484 -0.300 1.00 0.00 N ATOM 680 CA TYR B 26 -5.999 5.237 -0.143 1.00 0.00 C ATOM 681 C TYR B 26 -6.296 6.701 0.187 1.00 0.00 C ATOM 682 O TYR B 26 -6.695 7.474 -0.661 1.00 0.00 O ATOM 683 CB TYR B 26 -5.186 5.159 -1.437 1.00 0.00 C ATOM 684 CG TYR B 26 -3.721 5.048 -1.108 1.00 0.00 C ATOM 685 CD1 TYR B 26 -3.240 5.485 0.131 1.00 0.00 C ATOM 686 CD2 TYR B 26 -2.844 4.511 -2.049 1.00 0.00 C ATOM 687 CE1 TYR B 26 -1.878 5.388 0.425 1.00 0.00 C ATOM 688 CE2 TYR B 26 -1.482 4.410 -1.755 1.00 0.00 C ATOM 689 CZ TYR B 26 -0.999 4.849 -0.518 1.00 0.00 C ATOM 690 OH TYR B 26 0.344 4.757 -0.231 1.00 0.00 O ATOM 0 H TYR B 26 -7.406 4.039 -1.208 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.425 4.794 0.671 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.503 4.298 -2.026 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.366 6.045 -2.045 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -3.922 5.897 0.860 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.217 4.173 -3.005 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -1.505 5.729 1.379 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -0.802 3.993 -2.483 1.00 0.00 H new ATOM 0 HH TYR B 26 0.863 5.138 -0.970 1.00 0.00 H new