USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 278 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 5 GLN : amide:sc= 0.318 K(o=-8.7,f=-11!) USER MOD Set 1.2: A 15 GLN : amide:sc= -7.39! C(o=-8.7!,f=-8.7!) USER MOD Set 1.3: A 19 TYR OH : rot -4:sc= -1.59! USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.115 USER MOD Single : A 9 SER OG : rot 180:sc= 0.016 USER MOD Single : A 12 SER OG : rot 111:sc= -2.69! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.252 K(o=-0.25,f=-2.8!) USER MOD Single : A 21 ASN : amide:sc= -0.203 K(o=-0.2,f=-1.2!) USER MOD Single : B 4 GLN : amide:sc=-0.00408 K(o=-0.0041,f=-1.6!) USER MOD Single : B 5 HIS : no HD1:sc= -0.314 X(o=-0.31,f=-0.036) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 5 -4.123 2.167 0.584 1.00 0.00 N ATOM 40 CA GLN A 5 -3.103 1.629 1.528 1.00 0.00 C ATOM 41 C GLN A 5 -1.760 1.503 0.809 1.00 0.00 C ATOM 42 O GLN A 5 -1.700 1.309 -0.389 1.00 0.00 O ATOM 43 CB GLN A 5 -3.540 0.255 2.033 1.00 0.00 C ATOM 44 CG GLN A 5 -3.361 0.191 3.552 1.00 0.00 C ATOM 45 CD GLN A 5 -4.632 -0.371 4.190 1.00 0.00 C ATOM 46 OE1 GLN A 5 -4.590 -1.374 4.876 1.00 0.00 O ATOM 47 NE2 GLN A 5 -5.768 0.238 3.994 1.00 0.00 N ATOM 0 HA GLN A 5 -3.002 2.308 2.374 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.582 0.074 1.771 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.950 -0.526 1.553 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.507 -0.438 3.802 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.152 1.185 3.947 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.803 1.079 3.418 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.622 -0.127 4.416 1.00 0.00 H new ATOM 56 N CYS A 6 -0.679 1.611 1.533 1.00 0.00 N ATOM 57 CA CYS A 6 0.662 1.499 0.893 1.00 0.00 C ATOM 58 C CYS A 6 0.789 2.542 -0.219 1.00 0.00 C ATOM 59 O CYS A 6 1.657 2.457 -1.065 1.00 0.00 O ATOM 60 CB CYS A 6 0.828 0.098 0.301 1.00 0.00 C ATOM 61 SG CYS A 6 1.541 -1.006 1.546 1.00 0.00 S ATOM 0 H CYS A 6 -0.667 1.772 2.540 1.00 0.00 H new ATOM 0 HA CYS A 6 1.436 1.672 1.641 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.138 -0.285 -0.029 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.473 0.137 -0.577 1.00 0.00 H new ATOM 66 N CYS A 7 -0.067 3.528 -0.226 1.00 0.00 N ATOM 67 CA CYS A 7 0.008 4.575 -1.284 1.00 0.00 C ATOM 68 C CYS A 7 0.434 5.900 -0.651 1.00 0.00 C ATOM 69 O CYS A 7 1.475 6.443 -0.961 1.00 0.00 O ATOM 70 CB CYS A 7 -1.364 4.734 -1.940 1.00 0.00 C ATOM 71 SG CYS A 7 -1.187 5.602 -3.519 1.00 0.00 S ATOM 0 H CYS A 7 -0.815 3.653 0.456 1.00 0.00 H new ATOM 0 HA CYS A 7 0.736 4.283 -2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.817 3.756 -2.100 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.031 5.290 -1.281 1.00 0.00 H new ATOM 76 N THR A 8 -0.360 6.424 0.243 1.00 0.00 N ATOM 77 CA THR A 8 0.007 7.709 0.900 1.00 0.00 C ATOM 78 C THR A 8 1.269 7.500 1.738 1.00 0.00 C ATOM 79 O THR A 8 2.132 8.354 1.807 1.00 0.00 O ATOM 80 CB THR A 8 -1.137 8.164 1.807 1.00 0.00 C ATOM 81 OG1 THR A 8 -1.870 7.027 2.245 1.00 0.00 O ATOM 82 CG2 THR A 8 -2.063 9.105 1.033 1.00 0.00 C ATOM 0 H THR A 8 -1.245 6.018 0.546 1.00 0.00 H new ATOM 0 HA THR A 8 0.191 8.470 0.141 1.00 0.00 H new ATOM 0 HB THR A 8 -0.730 8.691 2.670 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.603 7.315 2.828 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.878 9.428 1.681 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.499 9.975 0.697 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.473 8.583 0.168 1.00 0.00 H new ATOM 90 N SER A 9 1.383 6.367 2.375 1.00 0.00 N ATOM 91 CA SER A 9 2.586 6.094 3.208 1.00 0.00 C ATOM 92 C SER A 9 3.521 5.152 2.448 1.00 0.00 C ATOM 93 O SER A 9 3.347 4.907 1.270 1.00 0.00 O ATOM 94 CB SER A 9 2.156 5.436 4.519 1.00 0.00 C ATOM 95 OG SER A 9 3.118 5.725 5.525 1.00 0.00 O ATOM 0 H SER A 9 0.692 5.617 2.354 1.00 0.00 H new ATOM 0 HA SER A 9 3.104 7.029 3.423 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.175 5.805 4.820 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.064 4.358 4.386 1.00 0.00 H new ATOM 0 HG SER A 9 2.845 5.306 6.368 1.00 0.00 H new ATOM 101 N ILE A 10 4.509 4.620 3.112 1.00 0.00 N ATOM 102 CA ILE A 10 5.451 3.690 2.427 1.00 0.00 C ATOM 103 C ILE A 10 5.179 2.264 2.900 1.00 0.00 C ATOM 104 O ILE A 10 5.553 1.307 2.253 1.00 0.00 O ATOM 105 CB ILE A 10 6.889 4.072 2.775 1.00 0.00 C ATOM 106 CG1 ILE A 10 7.136 5.536 2.404 1.00 0.00 C ATOM 107 CG2 ILE A 10 7.855 3.181 1.994 1.00 0.00 C ATOM 108 CD1 ILE A 10 8.619 5.861 2.579 1.00 0.00 C ATOM 0 H ILE A 10 4.705 4.788 4.099 1.00 0.00 H new ATOM 0 HA ILE A 10 5.309 3.755 1.348 1.00 0.00 H new ATOM 0 HB ILE A 10 7.050 3.937 3.845 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.832 5.718 1.373 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.532 6.189 3.034 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.881 3.453 2.241 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.682 2.138 2.258 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.691 3.317 0.925 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.797 6.904 2.315 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.908 5.695 3.617 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.212 5.216 1.930 1.00 0.00 H new ATOM 120 N CYS A 11 4.530 2.125 4.029 1.00 0.00 N ATOM 121 CA CYS A 11 4.217 0.771 4.579 1.00 0.00 C ATOM 122 C CYS A 11 5.383 -0.187 4.334 1.00 0.00 C ATOM 123 O CYS A 11 6.489 0.216 4.032 1.00 0.00 O ATOM 124 CB CYS A 11 2.942 0.224 3.925 1.00 0.00 C ATOM 125 SG CYS A 11 3.213 -0.052 2.156 1.00 0.00 S ATOM 0 H CYS A 11 4.200 2.903 4.600 1.00 0.00 H new ATOM 0 HA CYS A 11 4.058 0.858 5.654 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.650 -0.710 4.405 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.121 0.926 4.069 1.00 0.00 H new ATOM 130 N SER A 12 5.141 -1.457 4.478 1.00 0.00 N ATOM 131 CA SER A 12 6.227 -2.455 4.266 1.00 0.00 C ATOM 132 C SER A 12 5.655 -3.715 3.655 1.00 0.00 C ATOM 133 O SER A 12 4.451 -3.885 3.534 1.00 0.00 O ATOM 134 CB SER A 12 6.854 -2.851 5.599 1.00 0.00 C ATOM 135 OG SER A 12 7.589 -4.056 5.432 1.00 0.00 O ATOM 0 H SER A 12 4.235 -1.850 4.734 1.00 0.00 H new ATOM 0 HA SER A 12 6.972 -2.003 3.611 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.511 -2.057 5.955 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.079 -2.986 6.353 1.00 0.00 H new ATOM 0 HG SER A 12 8.547 -3.869 5.516 1.00 0.00 H new ATOM 141 N LEU A 13 6.514 -4.632 3.328 1.00 0.00 N ATOM 142 CA LEU A 13 6.029 -5.913 2.778 1.00 0.00 C ATOM 143 C LEU A 13 5.281 -6.642 3.887 1.00 0.00 C ATOM 144 O LEU A 13 4.624 -7.639 3.663 1.00 0.00 O ATOM 145 CB LEU A 13 7.203 -6.758 2.259 1.00 0.00 C ATOM 146 CG LEU A 13 7.979 -7.381 3.427 1.00 0.00 C ATOM 147 CD1 LEU A 13 8.703 -8.640 2.944 1.00 0.00 C ATOM 148 CD2 LEU A 13 9.009 -6.378 3.949 1.00 0.00 C ATOM 0 H LEU A 13 7.526 -4.548 3.418 1.00 0.00 H new ATOM 0 HA LEU A 13 5.363 -5.735 1.934 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.830 -7.544 1.603 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.870 -6.136 1.663 1.00 0.00 H new ATOM 0 HG LEU A 13 7.284 -7.641 4.225 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.255 -9.083 3.773 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.974 -9.358 2.568 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.397 -8.377 2.146 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.560 -6.821 4.779 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.703 -6.120 3.149 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.499 -5.478 4.292 1.00 0.00 H new ATOM 160 N TYR A 14 5.359 -6.129 5.084 1.00 0.00 N ATOM 161 CA TYR A 14 4.639 -6.756 6.213 1.00 0.00 C ATOM 162 C TYR A 14 3.209 -6.268 6.205 1.00 0.00 C ATOM 163 O TYR A 14 2.261 -7.022 6.287 1.00 0.00 O ATOM 164 CB TYR A 14 5.274 -6.274 7.497 1.00 0.00 C ATOM 165 CG TYR A 14 6.245 -7.298 7.990 1.00 0.00 C ATOM 166 CD1 TYR A 14 5.800 -8.584 8.297 1.00 0.00 C ATOM 167 CD2 TYR A 14 7.589 -6.957 8.140 1.00 0.00 C ATOM 168 CE1 TYR A 14 6.708 -9.545 8.762 1.00 0.00 C ATOM 169 CE2 TYR A 14 8.503 -7.913 8.603 1.00 0.00 C ATOM 170 CZ TYR A 14 8.062 -9.210 8.916 1.00 0.00 C ATOM 171 OH TYR A 14 8.958 -10.153 9.374 1.00 0.00 O ATOM 0 H TYR A 14 5.896 -5.296 5.324 1.00 0.00 H new ATOM 0 HA TYR A 14 4.679 -7.842 6.131 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.784 -5.325 7.329 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.506 -6.094 8.249 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.757 -8.839 8.177 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.924 -5.959 7.900 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.366 -10.541 9.001 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.545 -7.653 8.719 1.00 0.00 H new ATOM 0 HH TYR A 14 9.853 -9.758 9.422 1.00 0.00 H new ATOM 181 N GLN A 15 3.073 -4.986 6.137 1.00 0.00 N ATOM 182 CA GLN A 15 1.733 -4.367 6.153 1.00 0.00 C ATOM 183 C GLN A 15 0.841 -5.009 5.094 1.00 0.00 C ATOM 184 O GLN A 15 -0.296 -5.338 5.366 1.00 0.00 O ATOM 185 CB GLN A 15 1.891 -2.853 5.935 1.00 0.00 C ATOM 186 CG GLN A 15 0.791 -2.317 5.026 1.00 0.00 C ATOM 187 CD GLN A 15 0.474 -0.864 5.393 1.00 0.00 C ATOM 188 OE1 GLN A 15 -0.573 -0.352 5.045 1.00 0.00 O ATOM 189 NE2 GLN A 15 1.338 -0.172 6.084 1.00 0.00 N ATOM 0 H GLN A 15 3.849 -4.327 6.070 1.00 0.00 H new ATOM 0 HA GLN A 15 1.249 -4.531 7.115 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.858 -2.338 6.895 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.866 -2.645 5.495 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.106 -2.378 3.984 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.105 -2.930 5.124 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.217 -0.600 6.377 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.135 0.796 6.331 1.00 0.00 H new ATOM 198 N LEU A 16 1.320 -5.220 3.904 1.00 0.00 N ATOM 199 CA LEU A 16 0.411 -5.870 2.915 1.00 0.00 C ATOM 200 C LEU A 16 0.467 -7.367 3.150 1.00 0.00 C ATOM 201 O LEU A 16 -0.442 -8.100 2.810 1.00 0.00 O ATOM 202 CB LEU A 16 0.776 -5.557 1.460 1.00 0.00 C ATOM 203 CG LEU A 16 2.146 -4.910 1.355 1.00 0.00 C ATOM 204 CD1 LEU A 16 3.198 -5.999 1.461 1.00 0.00 C ATOM 205 CD2 LEU A 16 2.275 -4.212 -0.002 1.00 0.00 C ATOM 0 H LEU A 16 2.258 -4.985 3.578 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.594 -5.475 3.065 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.761 -6.476 0.875 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.026 -4.893 1.030 1.00 0.00 H new ATOM 0 HG LEU A 16 2.279 -4.177 2.151 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.191 -5.554 1.388 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.099 -6.509 2.419 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.061 -6.717 0.652 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.258 -3.747 -0.080 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.156 -4.944 -0.801 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.503 -3.448 -0.093 1.00 0.00 H new ATOM 217 N GLU A 17 1.514 -7.825 3.768 1.00 0.00 N ATOM 218 CA GLU A 17 1.613 -9.274 4.067 1.00 0.00 C ATOM 219 C GLU A 17 0.605 -9.580 5.165 1.00 0.00 C ATOM 220 O GLU A 17 0.158 -10.697 5.326 1.00 0.00 O ATOM 221 CB GLU A 17 3.028 -9.614 4.543 1.00 0.00 C ATOM 222 CG GLU A 17 3.028 -10.986 5.221 1.00 0.00 C ATOM 223 CD GLU A 17 2.583 -12.052 4.219 1.00 0.00 C ATOM 224 OE1 GLU A 17 3.211 -12.158 3.178 1.00 0.00 O ATOM 225 OE2 GLU A 17 1.621 -12.744 4.509 1.00 0.00 O ATOM 0 H GLU A 17 2.304 -7.260 4.078 1.00 0.00 H new ATOM 0 HA GLU A 17 1.404 -9.868 3.177 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.716 -9.615 3.698 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.380 -8.853 5.240 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.025 -11.218 5.596 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.358 -10.978 6.081 1.00 0.00 H new ATOM 232 N ASN A 18 0.228 -8.579 5.912 1.00 0.00 N ATOM 233 CA ASN A 18 -0.769 -8.797 6.986 1.00 0.00 C ATOM 234 C ASN A 18 -2.156 -8.922 6.350 1.00 0.00 C ATOM 235 O ASN A 18 -3.133 -9.199 7.016 1.00 0.00 O ATOM 236 CB ASN A 18 -0.745 -7.614 7.954 1.00 0.00 C ATOM 237 CG ASN A 18 0.328 -7.849 9.018 1.00 0.00 C ATOM 238 OD1 ASN A 18 0.907 -8.916 9.090 1.00 0.00 O ATOM 239 ND2 ASN A 18 0.620 -6.892 9.855 1.00 0.00 N ATOM 0 H ASN A 18 0.569 -7.622 5.822 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.533 -9.708 7.536 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.539 -6.691 7.412 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.721 -7.496 8.426 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.333 -7.039 10.569 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.135 -5.997 9.795 1.00 0.00 H new ATOM 246 N TYR A 19 -2.244 -8.727 5.059 1.00 0.00 N ATOM 247 CA TYR A 19 -3.560 -8.841 4.373 1.00 0.00 C ATOM 248 C TYR A 19 -3.881 -10.312 4.144 1.00 0.00 C ATOM 249 O TYR A 19 -5.018 -10.733 4.235 1.00 0.00 O ATOM 250 CB TYR A 19 -3.505 -8.133 3.017 1.00 0.00 C ATOM 251 CG TYR A 19 -3.317 -6.646 3.203 1.00 0.00 C ATOM 252 CD1 TYR A 19 -3.743 -6.015 4.381 1.00 0.00 C ATOM 253 CD2 TYR A 19 -2.718 -5.894 2.184 1.00 0.00 C ATOM 254 CE1 TYR A 19 -3.567 -4.633 4.537 1.00 0.00 C ATOM 255 CE2 TYR A 19 -2.543 -4.513 2.341 1.00 0.00 C ATOM 256 CZ TYR A 19 -2.967 -3.882 3.517 1.00 0.00 C ATOM 257 OH TYR A 19 -2.795 -2.523 3.671 1.00 0.00 O ATOM 0 H TYR A 19 -1.458 -8.493 4.452 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.327 -8.380 4.995 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.686 -8.537 2.422 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.425 -8.323 2.464 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.206 -6.593 5.167 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.391 -6.379 1.276 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.894 -4.147 5.444 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.081 -3.935 1.555 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.201 -2.235 4.515 1.00 0.00 H new ATOM 267 N CYS A 20 -2.890 -11.098 3.838 1.00 0.00 N ATOM 268 CA CYS A 20 -3.149 -12.545 3.595 1.00 0.00 C ATOM 269 C CYS A 20 -3.526 -13.230 4.906 1.00 0.00 C ATOM 270 O CYS A 20 -3.728 -12.592 5.920 1.00 0.00 O ATOM 271 CB CYS A 20 -1.901 -13.217 3.021 1.00 0.00 C ATOM 272 SG CYS A 20 -1.078 -12.096 1.865 1.00 0.00 S ATOM 0 H CYS A 20 -1.917 -10.806 3.746 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.968 -12.637 2.882 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.219 -13.487 3.827 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.176 -14.141 2.512 1.00 0.00 H new ATOM 277 N ASN A 21 -3.619 -14.529 4.889 1.00 0.00 N ATOM 278 CA ASN A 21 -3.983 -15.270 6.129 1.00 0.00 C ATOM 279 C ASN A 21 -2.798 -16.129 6.576 1.00 0.00 C ATOM 280 O ASN A 21 -2.289 -16.873 5.754 1.00 0.00 O ATOM 281 CB ASN A 21 -5.191 -16.167 5.851 1.00 0.00 C ATOM 282 CG ASN A 21 -6.032 -16.299 7.122 1.00 0.00 C ATOM 283 OD1 ASN A 21 -6.217 -15.340 7.844 1.00 0.00 O ATOM 284 ND2 ASN A 21 -6.554 -17.456 7.428 1.00 0.00 N ATOM 285 OXT ASN A 21 -2.419 -16.024 7.730 1.00 0.00 O ATOM 0 H ASN A 21 -3.458 -15.112 4.068 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.233 -14.560 6.917 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.793 -15.745 5.046 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.858 -17.150 5.519 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.117 -17.554 8.273 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.399 -18.262 6.822 1.00 0.00 H new ATOM 345 N GLN B 4 9.186 1.859 -0.878 1.00 0.00 N ATOM 346 CA GLN B 4 8.430 1.760 -2.159 1.00 0.00 C ATOM 347 C GLN B 4 7.044 2.382 -1.978 1.00 0.00 C ATOM 348 O GLN B 4 6.728 2.923 -0.936 1.00 0.00 O ATOM 349 CB GLN B 4 8.285 0.289 -2.555 1.00 0.00 C ATOM 350 CG GLN B 4 8.834 0.086 -3.970 1.00 0.00 C ATOM 351 CD GLN B 4 8.609 -1.364 -4.404 1.00 0.00 C ATOM 352 OE1 GLN B 4 7.813 -2.070 -3.819 1.00 0.00 O ATOM 353 NE2 GLN B 4 9.283 -1.840 -5.417 1.00 0.00 N ATOM 0 HA GLN B 4 8.968 2.293 -2.943 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.824 -0.344 -1.850 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.237 -0.008 -2.514 1.00 0.00 H new ATOM 0 HG2 GLN B 4 8.339 0.765 -4.664 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.898 0.323 -3.996 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.952 -1.247 -5.909 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.140 -2.805 -5.716 1.00 0.00 H new ATOM 362 N HIS B 5 6.212 2.315 -2.982 1.00 0.00 N ATOM 363 CA HIS B 5 4.850 2.910 -2.859 1.00 0.00 C ATOM 364 C HIS B 5 3.890 2.204 -3.819 1.00 0.00 C ATOM 365 O HIS B 5 4.136 2.113 -5.005 1.00 0.00 O ATOM 366 CB HIS B 5 4.897 4.408 -3.198 1.00 0.00 C ATOM 367 CG HIS B 5 6.110 4.711 -4.038 1.00 0.00 C ATOM 368 ND1 HIS B 5 6.081 4.599 -5.413 1.00 0.00 N ATOM 369 CD2 HIS B 5 7.367 5.119 -3.687 1.00 0.00 C ATOM 370 CE1 HIS B 5 7.303 4.934 -5.851 1.00 0.00 C ATOM 371 NE2 HIS B 5 8.123 5.261 -4.831 1.00 0.00 N ATOM 0 H HIS B 5 6.415 1.875 -3.880 1.00 0.00 H new ATOM 0 HA HIS B 5 4.501 2.784 -1.834 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.993 4.696 -3.734 1.00 0.00 H new ATOM 0 HB3 HIS B 5 4.924 4.996 -2.280 1.00 0.00 H new ATOM 0 HD2 HIS B 5 7.711 5.300 -2.679 1.00 0.00 H new ATOM 0 HE1 HIS B 5 7.595 4.941 -6.891 1.00 0.00 H new ATOM 0 HE2 HIS B 5 9.099 5.552 -4.893 1.00 0.00 H new ATOM 379 N LEU B 6 2.793 1.707 -3.312 1.00 0.00 N ATOM 380 CA LEU B 6 1.810 1.009 -4.188 1.00 0.00 C ATOM 381 C LEU B 6 0.404 1.523 -3.869 1.00 0.00 C ATOM 382 O LEU B 6 0.175 2.120 -2.835 1.00 0.00 O ATOM 383 CB LEU B 6 1.880 -0.498 -3.933 1.00 0.00 C ATOM 384 CG LEU B 6 3.332 -0.967 -4.038 1.00 0.00 C ATOM 385 CD1 LEU B 6 3.526 -2.229 -3.195 1.00 0.00 C ATOM 386 CD2 LEU B 6 3.663 -1.273 -5.501 1.00 0.00 C ATOM 0 H LEU B 6 2.536 1.755 -2.326 1.00 0.00 H new ATOM 0 HA LEU B 6 2.042 1.206 -5.235 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.483 -0.729 -2.945 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.262 -1.029 -4.657 1.00 0.00 H new ATOM 0 HG LEU B 6 3.994 -0.183 -3.671 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.561 -2.562 -3.271 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.291 -2.011 -2.153 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.865 -3.015 -3.559 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.698 -1.607 -5.578 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.000 -2.057 -5.868 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.527 -0.373 -6.101 1.00 0.00 H new ATOM 398 N CYS B 7 -0.541 1.308 -4.744 1.00 0.00 N ATOM 399 CA CYS B 7 -1.921 1.801 -4.473 1.00 0.00 C ATOM 400 C CYS B 7 -2.953 0.838 -5.066 1.00 0.00 C ATOM 401 O CYS B 7 -3.911 0.468 -4.416 1.00 0.00 O ATOM 402 CB CYS B 7 -2.095 3.185 -5.102 1.00 0.00 C ATOM 403 SG CYS B 7 -0.601 4.167 -4.816 1.00 0.00 S ATOM 0 H CYS B 7 -0.418 0.816 -5.629 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.073 1.862 -3.395 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.282 3.090 -6.172 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.961 3.686 -4.671 1.00 0.00 H new ATOM 408 N GLY B 8 -2.781 0.435 -6.296 1.00 0.00 N ATOM 409 CA GLY B 8 -3.771 -0.493 -6.915 1.00 0.00 C ATOM 410 C GLY B 8 -3.050 -1.623 -7.651 1.00 0.00 C ATOM 411 O GLY B 8 -2.426 -2.472 -7.046 1.00 0.00 O ATOM 0 H GLY B 8 -2.002 0.706 -6.896 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.422 -0.908 -6.145 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.408 0.054 -7.610 1.00 0.00 H new ATOM 415 N SER B 9 -3.146 -1.646 -8.954 1.00 0.00 N ATOM 416 CA SER B 9 -2.481 -2.725 -9.742 1.00 0.00 C ATOM 417 C SER B 9 -1.093 -3.016 -9.167 1.00 0.00 C ATOM 418 O SER B 9 -0.675 -4.154 -9.082 1.00 0.00 O ATOM 419 CB SER B 9 -2.345 -2.283 -11.199 1.00 0.00 C ATOM 420 OG SER B 9 -2.885 -3.288 -12.046 1.00 0.00 O ATOM 0 H SER B 9 -3.659 -0.961 -9.509 1.00 0.00 H new ATOM 0 HA SER B 9 -3.087 -3.630 -9.688 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.868 -1.340 -11.355 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.297 -2.110 -11.443 1.00 0.00 H new ATOM 0 HG SER B 9 -2.801 -3.007 -12.981 1.00 0.00 H new ATOM 426 N ASP B 10 -0.373 -2.004 -8.776 1.00 0.00 N ATOM 427 CA ASP B 10 0.986 -2.240 -8.214 1.00 0.00 C ATOM 428 C ASP B 10 0.861 -2.773 -6.788 1.00 0.00 C ATOM 429 O ASP B 10 1.692 -3.523 -6.317 1.00 0.00 O ATOM 430 CB ASP B 10 1.777 -0.928 -8.209 1.00 0.00 C ATOM 431 CG ASP B 10 2.998 -1.066 -9.120 1.00 0.00 C ATOM 432 OD1 ASP B 10 2.825 -1.494 -10.250 1.00 0.00 O ATOM 433 OD2 ASP B 10 4.086 -0.742 -8.673 1.00 0.00 O ATOM 0 H ASP B 10 -0.664 -1.027 -8.820 1.00 0.00 H new ATOM 0 HA ASP B 10 1.511 -2.971 -8.829 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.145 -0.109 -8.551 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.092 -0.685 -7.194 1.00 0.00 H new ATOM 438 N LEU B 11 -0.180 -2.398 -6.101 1.00 0.00 N ATOM 439 CA LEU B 11 -0.365 -2.887 -4.706 1.00 0.00 C ATOM 440 C LEU B 11 -0.615 -4.390 -4.730 1.00 0.00 C ATOM 441 O LEU B 11 0.108 -5.165 -4.135 1.00 0.00 O ATOM 442 CB LEU B 11 -1.562 -2.179 -4.067 1.00 0.00 C ATOM 443 CG LEU B 11 -1.101 -1.412 -2.826 1.00 0.00 C ATOM 444 CD1 LEU B 11 -2.310 -0.753 -2.158 1.00 0.00 C ATOM 445 CD2 LEU B 11 -0.443 -2.380 -1.841 1.00 0.00 C ATOM 0 H LEU B 11 -0.911 -1.775 -6.444 1.00 0.00 H new ATOM 0 HA LEU B 11 0.531 -2.674 -4.123 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.017 -1.494 -4.782 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.325 -2.908 -3.794 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.382 -0.647 -3.119 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.984 -0.206 -1.273 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.781 -0.063 -2.858 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.027 -1.520 -1.866 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.115 -1.833 -0.957 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.162 -3.145 -1.548 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.417 -2.853 -2.315 1.00 0.00 H new ATOM 457 N VAL B 12 -1.633 -4.804 -5.419 1.00 0.00 N ATOM 458 CA VAL B 12 -1.937 -6.258 -5.496 1.00 0.00 C ATOM 459 C VAL B 12 -0.725 -6.986 -6.063 1.00 0.00 C ATOM 460 O VAL B 12 -0.444 -8.114 -5.712 1.00 0.00 O ATOM 461 CB VAL B 12 -3.159 -6.479 -6.394 1.00 0.00 C ATOM 462 CG1 VAL B 12 -4.228 -5.437 -6.059 1.00 0.00 C ATOM 463 CG2 VAL B 12 -2.756 -6.331 -7.864 1.00 0.00 C ATOM 0 H VAL B 12 -2.272 -4.199 -5.935 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.159 -6.648 -4.503 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.552 -7.481 -6.225 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.099 -5.591 -6.696 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.520 -5.539 -5.014 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.827 -4.437 -6.228 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.628 -6.489 -8.498 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.361 -5.330 -8.034 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.992 -7.069 -8.108 1.00 0.00 H new ATOM 473 N GLU B 13 0.010 -6.338 -6.917 1.00 0.00 N ATOM 474 CA GLU B 13 1.222 -6.986 -7.482 1.00 0.00 C ATOM 475 C GLU B 13 2.156 -7.311 -6.320 1.00 0.00 C ATOM 476 O GLU B 13 2.933 -8.245 -6.368 1.00 0.00 O ATOM 477 CB GLU B 13 1.921 -6.030 -8.452 1.00 0.00 C ATOM 478 CG GLU B 13 2.731 -6.837 -9.467 1.00 0.00 C ATOM 479 CD GLU B 13 3.854 -5.966 -10.033 1.00 0.00 C ATOM 480 OE1 GLU B 13 4.182 -4.974 -9.404 1.00 0.00 O ATOM 481 OE2 GLU B 13 4.366 -6.306 -11.087 1.00 0.00 O ATOM 0 H GLU B 13 -0.174 -5.391 -7.248 1.00 0.00 H new ATOM 0 HA GLU B 13 0.952 -7.892 -8.025 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.184 -5.413 -8.966 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.576 -5.353 -7.904 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.149 -7.724 -8.991 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.083 -7.183 -10.273 1.00 0.00 H new ATOM 488 N ALA B 14 2.070 -6.544 -5.267 1.00 0.00 N ATOM 489 CA ALA B 14 2.933 -6.796 -4.083 1.00 0.00 C ATOM 490 C ALA B 14 2.247 -7.816 -3.174 1.00 0.00 C ATOM 491 O ALA B 14 2.873 -8.430 -2.333 1.00 0.00 O ATOM 492 CB ALA B 14 3.146 -5.488 -3.320 1.00 0.00 C ATOM 0 H ALA B 14 1.435 -5.751 -5.178 1.00 0.00 H new ATOM 0 HA ALA B 14 3.899 -7.184 -4.406 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.779 -5.672 -2.452 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.628 -4.760 -3.973 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.183 -5.098 -2.991 1.00 0.00 H new ATOM 498 N LEU B 15 0.968 -8.019 -3.348 1.00 0.00 N ATOM 499 CA LEU B 15 0.257 -9.017 -2.504 1.00 0.00 C ATOM 500 C LEU B 15 0.389 -10.375 -3.179 1.00 0.00 C ATOM 501 O LEU B 15 0.511 -11.405 -2.542 1.00 0.00 O ATOM 502 CB LEU B 15 -1.223 -8.643 -2.396 1.00 0.00 C ATOM 503 CG LEU B 15 -1.460 -7.832 -1.120 1.00 0.00 C ATOM 504 CD1 LEU B 15 -2.666 -6.911 -1.319 1.00 0.00 C ATOM 505 CD2 LEU B 15 -1.736 -8.786 0.044 1.00 0.00 C ATOM 0 H LEU B 15 0.389 -7.538 -4.036 1.00 0.00 H new ATOM 0 HA LEU B 15 0.686 -9.042 -1.502 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.526 -8.063 -3.268 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.836 -9.544 -2.384 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.577 -7.233 -0.899 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.836 -6.333 -0.411 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.473 -6.233 -2.150 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.550 -7.511 -1.538 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.905 -8.210 0.954 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.620 -9.383 -0.177 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.879 -9.445 0.185 1.00 0.00 H new ATOM 517 N TYR B 16 0.378 -10.363 -4.477 1.00 0.00 N ATOM 518 CA TYR B 16 0.514 -11.619 -5.252 1.00 0.00 C ATOM 519 C TYR B 16 1.979 -12.073 -5.200 1.00 0.00 C ATOM 520 O TYR B 16 2.293 -13.223 -5.432 1.00 0.00 O ATOM 521 CB TYR B 16 0.076 -11.333 -6.700 1.00 0.00 C ATOM 522 CG TYR B 16 0.917 -12.118 -7.685 1.00 0.00 C ATOM 523 CD1 TYR B 16 0.546 -13.419 -8.048 1.00 0.00 C ATOM 524 CD2 TYR B 16 2.071 -11.540 -8.232 1.00 0.00 C ATOM 525 CE1 TYR B 16 1.329 -14.143 -8.958 1.00 0.00 C ATOM 526 CE2 TYR B 16 2.854 -12.264 -9.140 1.00 0.00 C ATOM 527 CZ TYR B 16 2.483 -13.566 -9.504 1.00 0.00 C ATOM 528 OH TYR B 16 3.256 -14.279 -10.396 1.00 0.00 O ATOM 0 H TYR B 16 0.279 -9.521 -5.043 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.109 -12.413 -4.839 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -0.975 -11.594 -6.824 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.166 -10.267 -6.907 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.343 -13.864 -7.627 1.00 0.00 H new ATOM 0 HD2 TYR B 16 2.356 -10.536 -7.953 1.00 0.00 H new ATOM 0 HE1 TYR B 16 1.043 -15.146 -9.238 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.744 -11.819 -9.560 1.00 0.00 H new ATOM 0 HH TYR B 16 4.018 -13.732 -10.679 1.00 0.00 H new ATOM 538 N LEU B 17 2.873 -11.171 -4.901 1.00 0.00 N ATOM 539 CA LEU B 17 4.316 -11.538 -4.838 1.00 0.00 C ATOM 540 C LEU B 17 4.754 -11.625 -3.376 1.00 0.00 C ATOM 541 O LEU B 17 5.775 -12.202 -3.057 1.00 0.00 O ATOM 542 CB LEU B 17 5.140 -10.470 -5.566 1.00 0.00 C ATOM 543 CG LEU B 17 6.616 -10.586 -5.173 1.00 0.00 C ATOM 544 CD1 LEU B 17 7.192 -11.893 -5.725 1.00 0.00 C ATOM 545 CD2 LEU B 17 7.392 -9.400 -5.755 1.00 0.00 C ATOM 0 H LEU B 17 2.666 -10.193 -4.697 1.00 0.00 H new ATOM 0 HA LEU B 17 4.473 -12.504 -5.317 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.032 -10.589 -6.644 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.766 -9.477 -5.316 1.00 0.00 H new ATOM 0 HG LEU B 17 6.704 -10.582 -4.087 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.242 -11.975 -5.445 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.640 -12.737 -5.312 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.105 -11.899 -6.811 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.443 -9.481 -5.476 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.303 -9.405 -6.841 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.983 -8.469 -5.362 1.00 0.00 H new ATOM 557 N VAL B 18 3.993 -11.055 -2.486 1.00 0.00 N ATOM 558 CA VAL B 18 4.370 -11.104 -1.046 1.00 0.00 C ATOM 559 C VAL B 18 4.007 -12.464 -0.472 1.00 0.00 C ATOM 560 O VAL B 18 4.845 -13.188 0.027 1.00 0.00 O ATOM 561 CB VAL B 18 3.622 -10.000 -0.282 1.00 0.00 C ATOM 562 CG1 VAL B 18 3.386 -10.406 1.179 1.00 0.00 C ATOM 563 CG2 VAL B 18 4.464 -8.736 -0.303 1.00 0.00 C ATOM 0 H VAL B 18 3.127 -10.557 -2.692 1.00 0.00 H new ATOM 0 HA VAL B 18 5.444 -10.947 -0.945 1.00 0.00 H new ATOM 0 HB VAL B 18 2.657 -9.836 -0.762 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.855 -9.608 1.697 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.790 -11.318 1.211 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.345 -10.581 1.667 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.945 -7.944 0.236 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.424 -8.931 0.175 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.628 -8.425 -1.335 1.00 0.00 H new ATOM 573 N CYS B 19 2.760 -12.800 -0.511 1.00 0.00 N ATOM 574 CA CYS B 19 2.344 -14.098 0.065 1.00 0.00 C ATOM 575 C CYS B 19 2.425 -15.199 -0.995 1.00 0.00 C ATOM 576 O CYS B 19 3.161 -16.155 -0.853 1.00 0.00 O ATOM 577 CB CYS B 19 0.912 -13.992 0.595 1.00 0.00 C ATOM 578 SG CYS B 19 0.844 -12.714 1.875 1.00 0.00 S ATOM 0 H CYS B 19 2.011 -12.237 -0.914 1.00 0.00 H new ATOM 0 HA CYS B 19 3.015 -14.351 0.886 1.00 0.00 H new ATOM 0 HB2 CYS B 19 0.228 -13.747 -0.217 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.591 -14.950 1.004 1.00 0.00 H new ATOM 583 N GLY B 20 1.671 -15.079 -2.054 1.00 0.00 N ATOM 584 CA GLY B 20 1.708 -16.127 -3.113 1.00 0.00 C ATOM 585 C GLY B 20 0.795 -17.285 -2.709 1.00 0.00 C ATOM 586 O GLY B 20 -0.304 -17.428 -3.209 1.00 0.00 O ATOM 0 H GLY B 20 1.033 -14.303 -2.231 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.384 -15.709 -4.066 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.728 -16.484 -3.252 1.00 0.00 H new ATOM 590 N GLU B 21 1.239 -18.113 -1.803 1.00 0.00 N ATOM 591 CA GLU B 21 0.398 -19.262 -1.361 1.00 0.00 C ATOM 592 C GLU B 21 0.195 -19.190 0.156 1.00 0.00 C ATOM 593 O GLU B 21 1.125 -19.335 0.922 1.00 0.00 O ATOM 594 CB GLU B 21 1.095 -20.576 -1.720 1.00 0.00 C ATOM 595 CG GLU B 21 0.047 -21.617 -2.123 1.00 0.00 C ATOM 596 CD GLU B 21 0.740 -22.820 -2.766 1.00 0.00 C ATOM 597 OE1 GLU B 21 1.606 -23.391 -2.125 1.00 0.00 O ATOM 598 OE2 GLU B 21 0.393 -23.148 -3.888 1.00 0.00 O ATOM 0 H GLU B 21 2.150 -18.043 -1.349 1.00 0.00 H new ATOM 0 HA GLU B 21 -0.569 -19.217 -1.861 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.797 -20.416 -2.538 1.00 0.00 H new ATOM 0 HB3 GLU B 21 1.673 -20.937 -0.870 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -0.519 -21.936 -1.248 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -0.666 -21.179 -2.822 1.00 0.00 H new ATOM 605 N ARG B 22 -1.016 -18.968 0.593 1.00 0.00 N ATOM 606 CA ARG B 22 -1.286 -18.885 2.058 1.00 0.00 C ATOM 607 C ARG B 22 -2.741 -18.476 2.278 1.00 0.00 C ATOM 608 O ARG B 22 -3.371 -18.868 3.239 1.00 0.00 O ATOM 609 CB ARG B 22 -0.366 -17.838 2.694 1.00 0.00 C ATOM 610 CG ARG B 22 0.076 -18.315 4.080 1.00 0.00 C ATOM 611 CD ARG B 22 1.549 -18.725 4.032 1.00 0.00 C ATOM 612 NE ARG B 22 2.168 -18.526 5.373 1.00 0.00 N ATOM 613 CZ ARG B 22 1.946 -17.426 6.040 1.00 0.00 C ATOM 614 NH1 ARG B 22 2.694 -16.376 5.834 1.00 0.00 N ATOM 615 NH2 ARG B 22 0.981 -17.377 6.915 1.00 0.00 N ATOM 0 H ARG B 22 -1.833 -18.840 -0.004 1.00 0.00 H new ATOM 0 HA ARG B 22 -1.100 -19.856 2.516 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.505 -17.672 2.061 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.887 -16.884 2.776 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.068 -17.521 4.813 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -0.537 -19.158 4.399 1.00 0.00 H new ATOM 0 HD2 ARG B 22 1.637 -19.769 3.731 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.077 -18.133 3.285 1.00 0.00 H new ATOM 0 HE ARG B 22 2.766 -19.250 5.770 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.452 -16.415 5.152 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.521 -15.516 6.355 1.00 0.00 H new ATOM 0 HH21 ARG B 22 0.399 -18.198 7.079 1.00 0.00 H new ATOM 0 HH22 ARG B 22 0.808 -16.517 7.436 1.00 0.00 H new ATOM 629 N GLY B 23 -3.275 -17.685 1.391 1.00 0.00 N ATOM 630 CA GLY B 23 -4.687 -17.238 1.538 1.00 0.00 C ATOM 631 C GLY B 23 -4.757 -15.722 1.349 1.00 0.00 C ATOM 632 O GLY B 23 -5.522 -15.038 2.001 1.00 0.00 O ATOM 0 H GLY B 23 -2.792 -17.327 0.567 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -5.318 -17.738 0.803 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -5.067 -17.512 2.522 1.00 0.00 H new ATOM 636 N PHE B 24 -3.961 -15.195 0.459 1.00 0.00 N ATOM 637 CA PHE B 24 -3.972 -13.725 0.218 1.00 0.00 C ATOM 638 C PHE B 24 -5.350 -13.318 -0.316 1.00 0.00 C ATOM 639 O PHE B 24 -5.834 -13.858 -1.291 1.00 0.00 O ATOM 640 CB PHE B 24 -2.865 -13.382 -0.795 1.00 0.00 C ATOM 641 CG PHE B 24 -3.253 -12.191 -1.645 1.00 0.00 C ATOM 642 CD1 PHE B 24 -3.703 -11.009 -1.041 1.00 0.00 C ATOM 643 CD2 PHE B 24 -3.158 -12.274 -3.041 1.00 0.00 C ATOM 644 CE1 PHE B 24 -4.058 -9.910 -1.835 1.00 0.00 C ATOM 645 CE2 PHE B 24 -3.514 -11.176 -3.833 1.00 0.00 C ATOM 646 CZ PHE B 24 -3.964 -9.993 -3.231 1.00 0.00 C ATOM 0 H PHE B 24 -3.301 -15.722 -0.113 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.783 -13.179 1.143 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.937 -13.167 -0.265 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -2.675 -14.243 -1.436 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.776 -10.945 0.035 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.810 -13.185 -3.505 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.404 -8.998 -1.371 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.442 -11.241 -4.909 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.238 -9.146 -3.842 1.00 0.00 H new ATOM 656 N PHE B 25 -5.981 -12.370 0.318 1.00 0.00 N ATOM 657 CA PHE B 25 -7.324 -11.927 -0.148 1.00 0.00 C ATOM 658 C PHE B 25 -7.331 -10.407 -0.312 1.00 0.00 C ATOM 659 O PHE B 25 -6.832 -9.679 0.523 1.00 0.00 O ATOM 660 CB PHE B 25 -8.377 -12.331 0.884 1.00 0.00 C ATOM 661 CG PHE B 25 -9.710 -12.514 0.199 1.00 0.00 C ATOM 662 CD1 PHE B 25 -9.832 -13.415 -0.868 1.00 0.00 C ATOM 663 CD2 PHE B 25 -10.824 -11.781 0.628 1.00 0.00 C ATOM 664 CE1 PHE B 25 -11.071 -13.583 -1.503 1.00 0.00 C ATOM 665 CE2 PHE B 25 -12.061 -11.949 -0.007 1.00 0.00 C ATOM 666 CZ PHE B 25 -12.184 -12.850 -1.073 1.00 0.00 C ATOM 0 H PHE B 25 -5.624 -11.882 1.140 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.551 -12.397 -1.105 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.080 -13.256 1.379 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.455 -11.567 1.657 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.973 -13.979 -1.201 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.729 -11.086 1.449 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.167 -14.278 -2.324 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -12.920 -11.384 0.325 1.00 0.00 H new ATOM 0 HZ PHE B 25 -13.138 -12.979 -1.563 1.00 0.00 H new