USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 336 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 1 TYR N :NH3+ -149:sc= -0.475 (180deg=-1.01) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 7 GLN : amide:sc= -1.92! C(o=-1.9!,f=-1.9!) USER MOD Single : A 10 ASN : amide:sc= -3.14! C(o=-3.1!,f=-7.7!) USER MOD Single : A 15 SER OG : rot 180:sc= 0.00924 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.139 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0163 USER MOD Single : A 31 SER OG : rot 102:sc= 0.419 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.427 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 14.506 -11.093 -5.584 1.00 0.00 N ATOM 2 CA TYR A 1 14.378 -9.649 -5.241 1.00 0.00 C ATOM 3 C TYR A 1 12.901 -9.247 -5.253 1.00 0.00 C ATOM 4 O TYR A 1 12.024 -10.075 -5.400 1.00 0.00 O ATOM 5 CB TYR A 1 15.136 -8.810 -6.272 1.00 0.00 C ATOM 6 CG TYR A 1 16.611 -9.133 -6.201 1.00 0.00 C ATOM 7 CD1 TYR A 1 17.134 -10.176 -6.974 1.00 0.00 C ATOM 8 CD2 TYR A 1 17.452 -8.389 -5.366 1.00 0.00 C ATOM 9 CE1 TYR A 1 18.499 -10.475 -6.911 1.00 0.00 C ATOM 10 CE2 TYR A 1 18.818 -8.689 -5.304 1.00 0.00 C ATOM 11 CZ TYR A 1 19.343 -9.731 -6.078 1.00 0.00 C ATOM 12 OH TYR A 1 20.688 -10.026 -6.015 1.00 0.00 O ATOM 0 H1 TYR A 1 15.334 -11.493 -5.099 1.00 0.00 H new ATOM 0 H2 TYR A 1 13.649 -11.599 -5.281 1.00 0.00 H new ATOM 0 H3 TYR A 1 14.624 -11.196 -6.612 1.00 0.00 H new ATOM 0 HA TYR A 1 14.795 -9.477 -4.249 1.00 0.00 H new ATOM 0 HB2 TYR A 1 14.756 -9.015 -7.273 1.00 0.00 H new ATOM 0 HB3 TYR A 1 14.976 -7.749 -6.081 1.00 0.00 H new ATOM 0 HD1 TYR A 1 16.484 -10.749 -7.619 1.00 0.00 H new ATOM 0 HD2 TYR A 1 17.048 -7.584 -4.770 1.00 0.00 H new ATOM 0 HE1 TYR A 1 18.902 -11.281 -7.506 1.00 0.00 H new ATOM 0 HE2 TYR A 1 19.467 -8.116 -4.659 1.00 0.00 H new ATOM 0 HH TYR A 1 21.128 -9.413 -5.390 1.00 0.00 H new ATOM 24 N SER A 2 12.621 -7.982 -5.103 1.00 0.00 N ATOM 25 CA SER A 2 11.204 -7.525 -5.109 1.00 0.00 C ATOM 26 C SER A 2 10.475 -8.088 -3.884 1.00 0.00 C ATOM 27 O SER A 2 9.983 -9.197 -3.900 1.00 0.00 O ATOM 28 CB SER A 2 10.515 -8.018 -6.380 1.00 0.00 C ATOM 29 OG SER A 2 11.321 -7.699 -7.505 1.00 0.00 O ATOM 0 H SER A 2 13.314 -7.244 -4.976 1.00 0.00 H new ATOM 0 HA SER A 2 11.177 -6.436 -5.078 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.355 -9.095 -6.326 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.533 -7.555 -6.478 1.00 0.00 H new ATOM 0 HG SER A 2 10.882 -8.016 -8.322 1.00 0.00 H new ATOM 35 N ARG A 3 10.403 -7.327 -2.827 1.00 0.00 N ATOM 36 CA ARG A 3 9.705 -7.815 -1.606 1.00 0.00 C ATOM 37 C ARG A 3 8.601 -6.823 -1.227 1.00 0.00 C ATOM 38 O ARG A 3 8.573 -5.705 -1.703 1.00 0.00 O ATOM 39 CB ARG A 3 10.711 -7.926 -0.457 1.00 0.00 C ATOM 40 CG ARG A 3 11.274 -9.348 -0.409 1.00 0.00 C ATOM 41 CD ARG A 3 12.321 -9.521 -1.510 1.00 0.00 C ATOM 42 NE ARG A 3 12.983 -10.847 -1.365 1.00 0.00 N ATOM 43 CZ ARG A 3 14.240 -10.992 -1.690 1.00 0.00 C ATOM 44 NH1 ARG A 3 15.167 -10.401 -0.988 1.00 0.00 N ATOM 45 NH2 ARG A 3 14.567 -11.727 -2.717 1.00 0.00 N ATOM 0 H ARG A 3 10.797 -6.389 -2.757 1.00 0.00 H new ATOM 0 HA ARG A 3 9.266 -8.794 -1.799 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.519 -7.208 -0.596 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.227 -7.683 0.489 1.00 0.00 H new ATOM 0 HG2 ARG A 3 11.721 -9.540 0.566 1.00 0.00 H new ATOM 0 HG3 ARG A 3 10.471 -10.073 -0.540 1.00 0.00 H new ATOM 0 HD2 ARG A 3 11.850 -9.444 -2.490 1.00 0.00 H new ATOM 0 HD3 ARG A 3 13.062 -8.724 -1.449 1.00 0.00 H new ATOM 0 HE ARG A 3 12.454 -11.644 -1.011 1.00 0.00 H new ATOM 0 HH11 ARG A 3 14.910 -9.826 -0.186 1.00 0.00 H new ATOM 0 HH12 ARG A 3 16.149 -10.514 -1.241 1.00 0.00 H new ATOM 0 HH21 ARG A 3 13.841 -12.188 -3.266 1.00 0.00 H new ATOM 0 HH22 ARG A 3 15.548 -11.840 -2.971 1.00 0.00 H new ATOM 59 N CYS A 4 7.696 -7.219 -0.378 1.00 0.00 N ATOM 60 CA CYS A 4 6.597 -6.291 0.022 1.00 0.00 C ATOM 61 C CYS A 4 6.189 -6.568 1.470 1.00 0.00 C ATOM 62 O CYS A 4 6.347 -7.664 1.972 1.00 0.00 O ATOM 63 CB CYS A 4 5.394 -6.504 -0.897 1.00 0.00 C ATOM 64 SG CYS A 4 5.913 -6.330 -2.622 1.00 0.00 S ATOM 0 H CYS A 4 7.667 -8.141 0.056 1.00 0.00 H new ATOM 0 HA CYS A 4 6.944 -5.261 -0.063 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.968 -7.494 -0.732 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.614 -5.779 -0.666 1.00 0.00 H new ATOM 69 N GLN A 5 5.659 -5.584 2.144 1.00 0.00 N ATOM 70 CA GLN A 5 5.238 -5.794 3.560 1.00 0.00 C ATOM 71 C GLN A 5 4.366 -7.048 3.648 1.00 0.00 C ATOM 72 O GLN A 5 4.864 -8.154 3.733 1.00 0.00 O ATOM 73 CB GLN A 5 4.443 -4.578 4.041 1.00 0.00 C ATOM 74 CG GLN A 5 5.404 -3.447 4.412 1.00 0.00 C ATOM 75 CD GLN A 5 4.665 -2.410 5.262 1.00 0.00 C ATOM 76 OE1 GLN A 5 3.453 -2.332 5.229 1.00 0.00 O ATOM 77 NE2 GLN A 5 5.351 -1.606 6.027 1.00 0.00 N ATOM 0 H GLN A 5 5.499 -4.646 1.777 1.00 0.00 H new ATOM 0 HA GLN A 5 6.119 -5.920 4.190 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.760 -4.246 3.259 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.834 -4.848 4.903 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.256 -3.845 4.963 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.798 -2.980 3.510 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.368 -1.672 6.054 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.870 -0.911 6.598 1.00 0.00 H new ATOM 86 N LEU A 6 3.068 -6.892 3.629 1.00 0.00 N ATOM 87 CA LEU A 6 2.172 -8.079 3.714 1.00 0.00 C ATOM 88 C LEU A 6 0.782 -7.710 3.195 1.00 0.00 C ATOM 89 O LEU A 6 0.476 -6.553 2.980 1.00 0.00 O ATOM 90 CB LEU A 6 2.070 -8.539 5.168 1.00 0.00 C ATOM 91 CG LEU A 6 2.782 -9.882 5.330 1.00 0.00 C ATOM 92 CD1 LEU A 6 3.808 -9.781 6.459 1.00 0.00 C ATOM 93 CD2 LEU A 6 1.756 -10.963 5.670 1.00 0.00 C ATOM 0 H LEU A 6 2.591 -5.993 3.558 1.00 0.00 H new ATOM 0 HA LEU A 6 2.582 -8.886 3.107 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.518 -7.796 5.828 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.024 -8.633 5.458 1.00 0.00 H new ATOM 0 HG LEU A 6 3.289 -10.140 4.400 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.316 -10.738 6.575 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.539 -9.009 6.218 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.301 -9.524 7.389 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.262 -11.921 5.786 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.250 -10.705 6.600 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.023 -11.035 4.866 1.00 0.00 H new ATOM 105 N GLN A 7 -0.064 -8.684 2.992 1.00 0.00 N ATOM 106 CA GLN A 7 -1.436 -8.389 2.492 1.00 0.00 C ATOM 107 C GLN A 7 -2.343 -8.039 3.674 1.00 0.00 C ATOM 108 O GLN A 7 -2.582 -8.850 4.545 1.00 0.00 O ATOM 109 CB GLN A 7 -1.990 -9.617 1.767 1.00 0.00 C ATOM 110 CG GLN A 7 -3.375 -9.296 1.201 1.00 0.00 C ATOM 111 CD GLN A 7 -4.338 -10.440 1.529 1.00 0.00 C ATOM 112 OE1 GLN A 7 -5.395 -10.216 2.087 1.00 0.00 O ATOM 113 NE2 GLN A 7 -4.019 -11.662 1.203 1.00 0.00 N ATOM 0 H GLN A 7 0.137 -9.671 3.151 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.399 -7.547 1.801 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.316 -9.912 0.962 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.053 -10.460 2.455 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.745 -8.362 1.624 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.315 -9.155 0.122 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.132 -11.850 0.735 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.656 -12.430 1.416 1.00 0.00 H new ATOM 122 N GLY A 8 -2.848 -6.836 3.710 1.00 0.00 N ATOM 123 CA GLY A 8 -3.737 -6.433 4.836 1.00 0.00 C ATOM 124 C GLY A 8 -2.971 -5.507 5.783 1.00 0.00 C ATOM 125 O GLY A 8 -2.968 -5.697 6.981 1.00 0.00 O ATOM 0 H GLY A 8 -2.683 -6.115 3.008 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.622 -5.926 4.451 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.083 -7.315 5.374 1.00 0.00 H new ATOM 129 N PHE A 9 -2.317 -4.512 5.249 1.00 0.00 N ATOM 130 CA PHE A 9 -1.547 -3.574 6.116 1.00 0.00 C ATOM 131 C PHE A 9 -1.693 -2.148 5.578 1.00 0.00 C ATOM 132 O PHE A 9 -2.551 -1.869 4.764 1.00 0.00 O ATOM 133 CB PHE A 9 -0.072 -3.982 6.115 1.00 0.00 C ATOM 134 CG PHE A 9 0.117 -5.184 7.007 1.00 0.00 C ATOM 135 CD1 PHE A 9 -0.297 -6.451 6.572 1.00 0.00 C ATOM 136 CD2 PHE A 9 0.704 -5.036 8.267 1.00 0.00 C ATOM 137 CE1 PHE A 9 -0.122 -7.567 7.398 1.00 0.00 C ATOM 138 CE2 PHE A 9 0.880 -6.151 9.095 1.00 0.00 C ATOM 139 CZ PHE A 9 0.465 -7.416 8.661 1.00 0.00 C ATOM 0 H PHE A 9 -2.282 -4.308 4.250 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.932 -3.613 7.135 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.252 -4.214 5.100 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.546 -3.155 6.465 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.751 -6.566 5.599 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.022 -4.060 8.602 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.439 -8.543 7.062 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.335 -6.036 10.067 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.598 -8.276 9.301 1.00 0.00 H new ATOM 149 N ASN A 10 -0.865 -1.241 6.023 1.00 0.00 N ATOM 150 CA ASN A 10 -0.963 0.162 5.533 1.00 0.00 C ATOM 151 C ASN A 10 -0.296 0.271 4.159 1.00 0.00 C ATOM 152 O ASN A 10 0.754 -0.293 3.921 1.00 0.00 O ATOM 153 CB ASN A 10 -0.256 1.095 6.518 1.00 0.00 C ATOM 154 CG ASN A 10 1.251 0.838 6.479 1.00 0.00 C ATOM 155 OD1 ASN A 10 1.891 1.066 5.471 1.00 0.00 O ATOM 156 ND2 ASN A 10 1.850 0.368 7.540 1.00 0.00 N ATOM 0 H ASN A 10 -0.126 -1.412 6.704 1.00 0.00 H new ATOM 0 HA ASN A 10 -2.012 0.446 5.451 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.464 2.134 6.263 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.637 0.932 7.526 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.855 0.192 7.523 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.313 0.177 8.386 1.00 0.00 H new ATOM 163 N CYS A 11 -0.900 0.988 3.251 1.00 0.00 N ATOM 164 CA CYS A 11 -0.304 1.131 1.892 1.00 0.00 C ATOM 165 C CYS A 11 -0.063 2.613 1.595 1.00 0.00 C ATOM 166 O CYS A 11 -0.725 3.479 2.128 1.00 0.00 O ATOM 167 CB CYS A 11 -1.267 0.550 0.853 1.00 0.00 C ATOM 168 SG CYS A 11 -0.498 0.606 -0.784 1.00 0.00 S ATOM 0 H CYS A 11 -1.781 1.482 3.392 1.00 0.00 H new ATOM 0 HA CYS A 11 0.644 0.595 1.850 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.521 -0.478 1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.198 1.117 0.848 1.00 0.00 H new ATOM 173 N VAL A 12 0.881 2.909 0.743 1.00 0.00 N ATOM 174 CA VAL A 12 1.165 4.332 0.411 1.00 0.00 C ATOM 175 C VAL A 12 0.580 4.661 -0.964 1.00 0.00 C ATOM 176 O VAL A 12 1.020 4.148 -1.974 1.00 0.00 O ATOM 177 CB VAL A 12 2.679 4.558 0.390 1.00 0.00 C ATOM 178 CG1 VAL A 12 3.300 3.738 -0.742 1.00 0.00 C ATOM 179 CG2 VAL A 12 2.967 6.044 0.161 1.00 0.00 C ATOM 0 H VAL A 12 1.467 2.226 0.263 1.00 0.00 H new ATOM 0 HA VAL A 12 0.712 4.979 1.162 1.00 0.00 H new ATOM 0 HB VAL A 12 3.108 4.246 1.342 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.378 3.898 -0.758 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.093 2.680 -0.581 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.873 4.051 -1.695 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.045 6.208 0.146 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.539 6.355 -0.792 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.523 6.629 0.966 1.00 0.00 H new ATOM 189 N VAL A 13 -0.408 5.512 -1.012 1.00 0.00 N ATOM 190 CA VAL A 13 -1.019 5.872 -2.322 1.00 0.00 C ATOM 191 C VAL A 13 -0.128 6.885 -3.044 1.00 0.00 C ATOM 192 O VAL A 13 -0.211 7.055 -4.243 1.00 0.00 O ATOM 193 CB VAL A 13 -2.399 6.488 -2.087 1.00 0.00 C ATOM 194 CG1 VAL A 13 -3.234 5.549 -1.213 1.00 0.00 C ATOM 195 CG2 VAL A 13 -2.243 7.836 -1.381 1.00 0.00 C ATOM 0 H VAL A 13 -0.818 5.974 -0.200 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.117 4.975 -2.934 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.899 6.635 -3.044 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.218 5.987 -1.045 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.346 4.588 -1.715 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.734 5.402 -0.256 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.227 8.275 -1.214 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.743 7.690 -0.423 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.648 8.505 -2.002 1.00 0.00 H new ATOM 205 N ARG A 14 0.724 7.560 -2.322 1.00 0.00 N ATOM 206 CA ARG A 14 1.618 8.563 -2.968 1.00 0.00 C ATOM 207 C ARG A 14 2.999 7.946 -3.195 1.00 0.00 C ATOM 208 O ARG A 14 3.999 8.446 -2.721 1.00 0.00 O ATOM 209 CB ARG A 14 1.750 9.790 -2.064 1.00 0.00 C ATOM 210 CG ARG A 14 1.775 11.058 -2.921 1.00 0.00 C ATOM 211 CD ARG A 14 0.367 11.649 -3.002 1.00 0.00 C ATOM 212 NE ARG A 14 -0.075 12.068 -1.642 1.00 0.00 N ATOM 213 CZ ARG A 14 -1.333 12.336 -1.418 1.00 0.00 C ATOM 214 NH1 ARG A 14 -2.230 11.394 -1.524 1.00 0.00 N ATOM 215 NH2 ARG A 14 -1.694 13.545 -1.089 1.00 0.00 N ATOM 0 H ARG A 14 0.840 7.461 -1.313 1.00 0.00 H new ATOM 0 HA ARG A 14 1.192 8.863 -3.926 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.916 9.829 -1.363 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.662 9.721 -1.471 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.462 11.787 -2.491 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.141 10.826 -3.921 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.358 12.504 -3.678 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.325 10.913 -3.410 1.00 0.00 H new ATOM 0 HE ARG A 14 0.605 12.145 -0.886 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.948 10.448 -1.782 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.213 11.604 -1.349 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.993 14.282 -1.007 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.677 13.754 -0.914 1.00 0.00 H new ATOM 229 N SER A 15 3.064 6.858 -3.915 1.00 0.00 N ATOM 230 CA SER A 15 4.382 6.211 -4.169 1.00 0.00 C ATOM 231 C SER A 15 4.836 6.520 -5.599 1.00 0.00 C ATOM 232 O SER A 15 5.844 6.022 -6.061 1.00 0.00 O ATOM 233 CB SER A 15 4.253 4.700 -3.990 1.00 0.00 C ATOM 234 OG SER A 15 2.899 4.316 -4.202 1.00 0.00 O ATOM 0 H SER A 15 2.262 6.390 -4.337 1.00 0.00 H new ATOM 0 HA SER A 15 5.117 6.597 -3.463 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.905 4.182 -4.694 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.572 4.412 -2.988 1.00 0.00 H new ATOM 0 HG SER A 15 2.813 3.346 -4.089 1.00 0.00 H new ATOM 240 N TYR A 16 4.104 7.343 -6.302 1.00 0.00 N ATOM 241 CA TYR A 16 4.500 7.683 -7.699 1.00 0.00 C ATOM 242 C TYR A 16 5.298 8.988 -7.693 1.00 0.00 C ATOM 243 O TYR A 16 4.755 10.057 -7.501 1.00 0.00 O ATOM 244 CB TYR A 16 3.247 7.854 -8.560 1.00 0.00 C ATOM 245 CG TYR A 16 2.703 6.493 -8.930 1.00 0.00 C ATOM 246 CD1 TYR A 16 3.552 5.527 -9.484 1.00 0.00 C ATOM 247 CD2 TYR A 16 1.352 6.198 -8.716 1.00 0.00 C ATOM 248 CE1 TYR A 16 3.048 4.267 -9.826 1.00 0.00 C ATOM 249 CE2 TYR A 16 0.848 4.936 -9.059 1.00 0.00 C ATOM 250 CZ TYR A 16 1.696 3.971 -9.612 1.00 0.00 C ATOM 251 OH TYR A 16 1.201 2.728 -9.949 1.00 0.00 O ATOM 0 H TYR A 16 3.251 7.793 -5.970 1.00 0.00 H new ATOM 0 HA TYR A 16 5.113 6.881 -8.110 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.493 8.424 -8.016 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.486 8.420 -9.461 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.595 5.754 -9.647 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.698 6.942 -8.287 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.702 3.522 -10.255 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.195 4.709 -8.896 1.00 0.00 H new ATOM 0 HH TYR A 16 0.246 2.687 -9.735 1.00 0.00 H new ATOM 261 N GLY A 17 6.582 8.909 -7.901 1.00 0.00 N ATOM 262 CA GLY A 17 7.415 10.145 -7.904 1.00 0.00 C ATOM 263 C GLY A 17 8.360 10.130 -6.700 1.00 0.00 C ATOM 264 O GLY A 17 9.164 11.021 -6.518 1.00 0.00 O ATOM 0 H GLY A 17 7.092 8.042 -8.069 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.989 10.207 -8.829 1.00 0.00 H new ATOM 0 HA3 GLY A 17 6.775 11.027 -7.866 1.00 0.00 H new ATOM 268 N LEU A 18 8.269 9.123 -5.874 1.00 0.00 N ATOM 269 CA LEU A 18 9.160 9.047 -4.684 1.00 0.00 C ATOM 270 C LEU A 18 9.461 7.579 -4.367 1.00 0.00 C ATOM 271 O LEU A 18 8.661 6.710 -4.649 1.00 0.00 O ATOM 272 CB LEU A 18 8.464 9.698 -3.485 1.00 0.00 C ATOM 273 CG LEU A 18 9.342 10.821 -2.930 1.00 0.00 C ATOM 274 CD1 LEU A 18 8.637 12.163 -3.125 1.00 0.00 C ATOM 275 CD2 LEU A 18 9.588 10.587 -1.438 1.00 0.00 C ATOM 0 H LEU A 18 7.613 8.348 -5.974 1.00 0.00 H new ATOM 0 HA LEU A 18 10.092 9.572 -4.891 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.495 10.095 -3.786 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.277 8.953 -2.712 1.00 0.00 H new ATOM 0 HG LEU A 18 10.295 10.831 -3.458 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.262 12.963 -2.730 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.462 12.331 -4.188 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.683 12.153 -2.597 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.214 11.387 -1.043 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.635 10.577 -0.909 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.091 9.630 -1.298 1.00 0.00 H new ATOM 287 N PRO A 19 10.612 7.349 -3.790 1.00 0.00 N ATOM 288 CA PRO A 19 11.058 5.993 -3.421 1.00 0.00 C ATOM 289 C PRO A 19 10.368 5.532 -2.132 1.00 0.00 C ATOM 290 O PRO A 19 10.450 6.178 -1.105 1.00 0.00 O ATOM 291 CB PRO A 19 12.564 6.158 -3.204 1.00 0.00 C ATOM 292 CG PRO A 19 12.799 7.659 -2.903 1.00 0.00 C ATOM 293 CD PRO A 19 11.578 8.415 -3.454 1.00 0.00 C ATOM 0 HA PRO A 19 10.819 5.244 -4.176 1.00 0.00 H new ATOM 0 HB2 PRO A 19 12.908 5.537 -2.377 1.00 0.00 H new ATOM 0 HB3 PRO A 19 13.120 5.847 -4.088 1.00 0.00 H new ATOM 0 HG2 PRO A 19 12.907 7.827 -1.831 1.00 0.00 H new ATOM 0 HG3 PRO A 19 13.717 8.010 -3.375 1.00 0.00 H new ATOM 0 HD2 PRO A 19 11.169 9.104 -2.715 1.00 0.00 H new ATOM 0 HD3 PRO A 19 11.839 9.007 -4.331 1.00 0.00 H new ATOM 301 N THR A 20 9.693 4.416 -2.178 1.00 0.00 N ATOM 302 CA THR A 20 9.003 3.909 -0.957 1.00 0.00 C ATOM 303 C THR A 20 8.664 2.428 -1.145 1.00 0.00 C ATOM 304 O THR A 20 8.940 1.846 -2.177 1.00 0.00 O ATOM 305 CB THR A 20 7.714 4.705 -0.729 1.00 0.00 C ATOM 306 OG1 THR A 20 7.116 4.296 0.494 1.00 0.00 O ATOM 307 CG2 THR A 20 6.744 4.452 -1.882 1.00 0.00 C ATOM 0 H THR A 20 9.589 3.833 -3.008 1.00 0.00 H new ATOM 0 HA THR A 20 9.657 4.027 -0.093 1.00 0.00 H new ATOM 0 HB THR A 20 7.948 5.769 -0.682 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.292 4.806 0.642 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.828 5.019 -1.718 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.203 4.767 -2.819 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.508 3.389 -1.933 1.00 0.00 H new ATOM 315 N ILE A 21 8.073 1.810 -0.159 1.00 0.00 N ATOM 316 CA ILE A 21 7.724 0.368 -0.287 1.00 0.00 C ATOM 317 C ILE A 21 6.202 0.198 -0.250 1.00 0.00 C ATOM 318 O ILE A 21 5.626 0.028 0.806 1.00 0.00 O ATOM 319 CB ILE A 21 8.352 -0.415 0.868 1.00 0.00 C ATOM 320 CG1 ILE A 21 9.877 -0.287 0.799 1.00 0.00 C ATOM 321 CG2 ILE A 21 7.962 -1.890 0.761 1.00 0.00 C ATOM 322 CD1 ILE A 21 10.495 -0.855 2.079 1.00 0.00 C ATOM 0 H ILE A 21 7.817 2.242 0.729 1.00 0.00 H new ATOM 0 HA ILE A 21 8.106 -0.011 -1.235 1.00 0.00 H new ATOM 0 HB ILE A 21 7.993 -0.013 1.815 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.259 -0.822 -0.070 1.00 0.00 H new ATOM 0 HG13 ILE A 21 10.160 0.759 0.679 1.00 0.00 H new ATOM 0 HG21 ILE A 21 8.410 -2.446 1.585 1.00 0.00 H new ATOM 0 HG22 ILE A 21 6.877 -1.984 0.808 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.320 -2.293 -0.186 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.580 -0.764 2.030 1.00 0.00 H new ATOM 0 HD12 ILE A 21 10.123 -0.300 2.940 1.00 0.00 H new ATOM 0 HD13 ILE A 21 10.223 -1.906 2.179 1.00 0.00 H new ATOM 334 N PRO A 22 5.598 0.246 -1.411 1.00 0.00 N ATOM 335 CA PRO A 22 4.140 0.096 -1.553 1.00 0.00 C ATOM 336 C PRO A 22 3.749 -1.383 -1.448 1.00 0.00 C ATOM 337 O PRO A 22 4.481 -2.191 -0.912 1.00 0.00 O ATOM 338 CB PRO A 22 3.858 0.639 -2.956 1.00 0.00 C ATOM 339 CG PRO A 22 5.188 0.536 -3.737 1.00 0.00 C ATOM 340 CD PRO A 22 6.312 0.457 -2.687 1.00 0.00 C ATOM 0 HA PRO A 22 3.574 0.618 -0.781 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.074 0.062 -3.446 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.513 1.672 -2.911 1.00 0.00 H new ATOM 0 HG2 PRO A 22 5.194 -0.346 -4.377 1.00 0.00 H new ATOM 0 HG3 PRO A 22 5.324 1.401 -4.386 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.999 -0.362 -2.899 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.903 1.372 -2.666 1.00 0.00 H new ATOM 348 N CYS A 23 2.601 -1.741 -1.955 1.00 0.00 N ATOM 349 CA CYS A 23 2.168 -3.164 -1.884 1.00 0.00 C ATOM 350 C CYS A 23 2.726 -3.933 -3.082 1.00 0.00 C ATOM 351 O CYS A 23 3.170 -3.354 -4.053 1.00 0.00 O ATOM 352 CB CYS A 23 0.641 -3.233 -1.903 1.00 0.00 C ATOM 353 SG CYS A 23 -0.017 -2.506 -0.383 1.00 0.00 S ATOM 0 H CYS A 23 1.945 -1.110 -2.415 1.00 0.00 H new ATOM 0 HA CYS A 23 2.543 -3.609 -0.962 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.253 -2.700 -2.771 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.315 -4.269 -1.994 1.00 0.00 H new ATOM 358 N CYS A 24 2.703 -5.238 -3.024 1.00 0.00 N ATOM 359 CA CYS A 24 3.229 -6.045 -4.160 1.00 0.00 C ATOM 360 C CYS A 24 2.264 -5.946 -5.345 1.00 0.00 C ATOM 361 O CYS A 24 1.251 -5.276 -5.279 1.00 0.00 O ATOM 362 CB CYS A 24 3.356 -7.508 -3.728 1.00 0.00 C ATOM 363 SG CYS A 24 5.106 -7.934 -3.547 1.00 0.00 S ATOM 0 H CYS A 24 2.342 -5.779 -2.238 1.00 0.00 H new ATOM 0 HA CYS A 24 4.207 -5.665 -4.455 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.833 -7.667 -2.785 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.887 -8.158 -4.466 1.00 0.00 H new ATOM 368 N ARG A 25 2.570 -6.607 -6.428 1.00 0.00 N ATOM 369 CA ARG A 25 1.670 -6.549 -7.615 1.00 0.00 C ATOM 370 C ARG A 25 0.413 -7.377 -7.341 1.00 0.00 C ATOM 371 O ARG A 25 0.480 -8.475 -6.828 1.00 0.00 O ATOM 372 CB ARG A 25 2.397 -7.115 -8.836 1.00 0.00 C ATOM 373 CG ARG A 25 1.605 -6.776 -10.102 1.00 0.00 C ATOM 374 CD ARG A 25 2.492 -6.987 -11.331 1.00 0.00 C ATOM 375 NE ARG A 25 1.654 -7.440 -12.478 1.00 0.00 N ATOM 376 CZ ARG A 25 0.929 -6.580 -13.135 1.00 0.00 C ATOM 377 NH1 ARG A 25 1.487 -5.785 -14.007 1.00 0.00 N ATOM 378 NH2 ARG A 25 -0.358 -6.514 -12.925 1.00 0.00 N ATOM 0 H ARG A 25 3.403 -7.184 -6.542 1.00 0.00 H new ATOM 0 HA ARG A 25 1.389 -5.514 -7.808 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.402 -6.698 -8.900 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.505 -8.195 -8.740 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.718 -7.406 -10.168 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.260 -5.743 -10.062 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.005 -6.060 -11.586 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.262 -7.728 -11.114 1.00 0.00 H new ATOM 0 HE ARG A 25 1.648 -8.424 -12.748 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.492 -5.837 -14.175 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.918 -5.112 -14.521 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.797 -7.136 -12.246 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.925 -5.840 -13.440 1.00 0.00 H new ATOM 392 N GLY A 26 -0.736 -6.859 -7.684 1.00 0.00 N ATOM 393 CA GLY A 26 -1.996 -7.618 -7.445 1.00 0.00 C ATOM 394 C GLY A 26 -2.707 -7.056 -6.214 1.00 0.00 C ATOM 395 O GLY A 26 -3.905 -7.187 -6.065 1.00 0.00 O ATOM 0 H GLY A 26 -0.856 -5.944 -8.119 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.646 -7.547 -8.317 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.774 -8.675 -7.298 1.00 0.00 H new ATOM 399 N LEU A 27 -1.978 -6.430 -5.329 1.00 0.00 N ATOM 400 CA LEU A 27 -2.617 -5.862 -4.110 1.00 0.00 C ATOM 401 C LEU A 27 -3.156 -4.463 -4.421 1.00 0.00 C ATOM 402 O LEU A 27 -2.556 -3.708 -5.161 1.00 0.00 O ATOM 403 CB LEU A 27 -1.581 -5.772 -2.986 1.00 0.00 C ATOM 404 CG LEU A 27 -0.994 -7.161 -2.717 1.00 0.00 C ATOM 405 CD1 LEU A 27 -0.226 -7.143 -1.394 1.00 0.00 C ATOM 406 CD2 LEU A 27 -2.126 -8.188 -2.632 1.00 0.00 C ATOM 0 H LEU A 27 -0.970 -6.288 -5.398 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.438 -6.506 -3.796 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.788 -5.078 -3.264 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.045 -5.380 -2.081 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.318 -7.431 -3.528 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.192 -8.131 -1.202 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.581 -6.413 -1.452 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.903 -6.872 -0.584 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.707 -9.176 -2.441 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.803 -7.917 -1.821 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.675 -8.203 -3.573 1.00 0.00 H new ATOM 418 N THR A 28 -4.285 -4.115 -3.869 1.00 0.00 N ATOM 419 CA THR A 28 -4.861 -2.767 -4.139 1.00 0.00 C ATOM 420 C THR A 28 -4.757 -1.899 -2.883 1.00 0.00 C ATOM 421 O THR A 28 -4.729 -2.395 -1.774 1.00 0.00 O ATOM 422 CB THR A 28 -6.331 -2.911 -4.536 1.00 0.00 C ATOM 423 OG1 THR A 28 -6.792 -4.206 -4.182 1.00 0.00 O ATOM 424 CG2 THR A 28 -6.477 -2.708 -6.045 1.00 0.00 C ATOM 0 H THR A 28 -4.834 -4.705 -3.243 1.00 0.00 H new ATOM 0 HA THR A 28 -4.307 -2.295 -4.951 1.00 0.00 H new ATOM 0 HB THR A 28 -6.923 -2.160 -4.013 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.734 -4.298 -4.435 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.525 -2.811 -6.326 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.125 -1.712 -6.314 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.885 -3.456 -6.572 1.00 0.00 H new ATOM 432 N CYS A 29 -4.704 -0.606 -3.051 1.00 0.00 N ATOM 433 CA CYS A 29 -4.606 0.294 -1.868 1.00 0.00 C ATOM 434 C CYS A 29 -5.758 1.303 -1.908 1.00 0.00 C ATOM 435 O CYS A 29 -6.243 1.661 -2.962 1.00 0.00 O ATOM 436 CB CYS A 29 -3.273 1.045 -1.905 1.00 0.00 C ATOM 437 SG CYS A 29 -1.911 -0.144 -2.017 1.00 0.00 S ATOM 0 H CYS A 29 -4.724 -0.135 -3.955 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.664 -0.296 -0.954 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.249 1.723 -2.758 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.163 1.656 -1.009 1.00 0.00 H new ATOM 442 N ARG A 30 -6.200 1.761 -0.769 1.00 0.00 N ATOM 443 CA ARG A 30 -7.320 2.743 -0.751 1.00 0.00 C ATOM 444 C ARG A 30 -7.163 3.679 0.449 1.00 0.00 C ATOM 445 O ARG A 30 -7.361 3.288 1.582 1.00 0.00 O ATOM 446 CB ARG A 30 -8.651 1.997 -0.648 1.00 0.00 C ATOM 447 CG ARG A 30 -9.804 3.004 -0.656 1.00 0.00 C ATOM 448 CD ARG A 30 -11.135 2.256 -0.580 1.00 0.00 C ATOM 449 NE ARG A 30 -12.066 2.791 -1.612 1.00 0.00 N ATOM 450 CZ ARG A 30 -13.167 3.392 -1.248 1.00 0.00 C ATOM 451 NH1 ARG A 30 -14.191 2.692 -0.840 1.00 0.00 N ATOM 452 NH2 ARG A 30 -13.245 4.693 -1.295 1.00 0.00 N ATOM 0 H ARG A 30 -5.835 1.499 0.147 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.303 3.329 -1.670 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.756 1.302 -1.481 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.678 1.405 0.267 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.710 3.687 0.188 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.766 3.609 -1.562 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.974 1.190 -0.738 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.572 2.369 0.412 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.844 2.688 -2.602 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.132 1.674 -0.805 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -15.050 3.163 -0.556 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.446 5.241 -1.616 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -14.105 5.163 -1.011 1.00 0.00 H new ATOM 466 N SER A 31 -6.812 4.911 0.210 1.00 0.00 N ATOM 467 CA SER A 31 -6.646 5.872 1.335 1.00 0.00 C ATOM 468 C SER A 31 -7.884 5.818 2.233 1.00 0.00 C ATOM 469 O SER A 31 -9.004 5.842 1.763 1.00 0.00 O ATOM 470 CB SER A 31 -6.481 7.287 0.779 1.00 0.00 C ATOM 471 OG SER A 31 -7.348 7.457 -0.335 1.00 0.00 O ATOM 0 H SER A 31 -6.633 5.295 -0.718 1.00 0.00 H new ATOM 0 HA SER A 31 -5.762 5.606 1.914 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.712 8.022 1.550 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.447 7.454 0.479 1.00 0.00 H new ATOM 0 HG SER A 31 -8.137 7.969 -0.060 1.00 0.00 H new ATOM 477 N TYR A 32 -7.693 5.744 3.521 1.00 0.00 N ATOM 478 CA TYR A 32 -8.860 5.687 4.446 1.00 0.00 C ATOM 479 C TYR A 32 -9.907 6.713 4.007 1.00 0.00 C ATOM 480 O TYR A 32 -11.063 6.391 3.810 1.00 0.00 O ATOM 481 CB TYR A 32 -8.399 5.999 5.870 1.00 0.00 C ATOM 482 CG TYR A 32 -7.563 4.853 6.389 1.00 0.00 C ATOM 483 CD1 TYR A 32 -8.055 3.543 6.323 1.00 0.00 C ATOM 484 CD2 TYR A 32 -6.297 5.097 6.934 1.00 0.00 C ATOM 485 CE1 TYR A 32 -7.280 2.480 6.800 1.00 0.00 C ATOM 486 CE2 TYR A 32 -5.522 4.033 7.413 1.00 0.00 C ATOM 487 CZ TYR A 32 -6.015 2.725 7.346 1.00 0.00 C ATOM 488 OH TYR A 32 -5.252 1.678 7.817 1.00 0.00 O ATOM 0 H TYR A 32 -6.779 5.721 3.973 1.00 0.00 H new ATOM 0 HA TYR A 32 -9.298 4.689 4.420 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -7.819 6.922 5.882 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -9.262 6.156 6.517 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.032 3.354 5.904 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -5.917 6.107 6.985 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.658 1.470 6.747 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.545 4.222 7.833 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.402 2.022 8.162 1.00 0.00 H new ATOM 498 N PHE A 33 -9.511 7.947 3.848 1.00 0.00 N ATOM 499 CA PHE A 33 -10.484 8.990 3.417 1.00 0.00 C ATOM 500 C PHE A 33 -10.218 9.356 1.953 1.00 0.00 C ATOM 501 O PHE A 33 -9.240 8.922 1.377 1.00 0.00 O ATOM 502 CB PHE A 33 -10.324 10.234 4.295 1.00 0.00 C ATOM 503 CG PHE A 33 -11.611 10.489 5.044 1.00 0.00 C ATOM 504 CD1 PHE A 33 -12.365 9.415 5.529 1.00 0.00 C ATOM 505 CD2 PHE A 33 -12.048 11.803 5.254 1.00 0.00 C ATOM 506 CE1 PHE A 33 -13.557 9.652 6.226 1.00 0.00 C ATOM 507 CE2 PHE A 33 -13.240 12.040 5.949 1.00 0.00 C ATOM 508 CZ PHE A 33 -13.993 10.965 6.434 1.00 0.00 C ATOM 0 H PHE A 33 -8.558 8.277 3.998 1.00 0.00 H new ATOM 0 HA PHE A 33 -11.499 8.607 3.518 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.503 10.093 4.998 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -10.072 11.097 3.679 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -12.028 8.402 5.366 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -11.466 12.632 4.880 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -14.138 8.823 6.602 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -13.578 13.053 6.111 1.00 0.00 H new ATOM 0 HZ PHE A 33 -14.912 11.149 6.970 1.00 0.00 H new ATOM 518 N PRO A 34 -11.099 10.147 1.396 1.00 0.00 N ATOM 519 CA PRO A 34 -10.991 10.592 -0.005 1.00 0.00 C ATOM 520 C PRO A 34 -9.970 11.728 -0.124 1.00 0.00 C ATOM 521 O PRO A 34 -10.325 12.878 -0.296 1.00 0.00 O ATOM 522 CB PRO A 34 -12.402 11.086 -0.334 1.00 0.00 C ATOM 523 CG PRO A 34 -13.073 11.424 1.021 1.00 0.00 C ATOM 524 CD PRO A 34 -12.284 10.668 2.108 1.00 0.00 C ATOM 0 HA PRO A 34 -10.653 9.808 -0.682 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -12.366 11.964 -0.979 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -12.967 10.321 -0.867 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -13.053 12.498 1.205 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -14.120 11.120 1.021 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -11.999 11.329 2.926 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -12.875 9.861 2.541 1.00 0.00 H new ATOM 532 N GLY A 35 -8.707 11.415 -0.035 1.00 0.00 N ATOM 533 CA GLY A 35 -7.664 12.474 -0.142 1.00 0.00 C ATOM 534 C GLY A 35 -6.479 12.114 0.754 1.00 0.00 C ATOM 535 O GLY A 35 -5.365 12.548 0.533 1.00 0.00 O ATOM 0 H GLY A 35 -8.351 10.470 0.107 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -7.335 12.572 -1.176 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.078 13.438 0.154 1.00 0.00 H new ATOM 539 N SER A 36 -6.709 11.320 1.765 1.00 0.00 N ATOM 540 CA SER A 36 -5.595 10.930 2.672 1.00 0.00 C ATOM 541 C SER A 36 -4.416 10.420 1.841 1.00 0.00 C ATOM 542 O SER A 36 -4.468 10.391 0.627 1.00 0.00 O ATOM 543 CB SER A 36 -6.071 9.820 3.613 1.00 0.00 C ATOM 544 OG SER A 36 -6.796 10.398 4.689 1.00 0.00 O ATOM 0 H SER A 36 -7.620 10.926 2.001 1.00 0.00 H new ATOM 0 HA SER A 36 -5.281 11.795 3.256 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.701 9.114 3.072 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.218 9.259 3.994 1.00 0.00 H new ATOM 0 HG SER A 36 -7.104 9.691 5.293 1.00 0.00 H new ATOM 550 N THR A 37 -3.352 10.022 2.485 1.00 0.00 N ATOM 551 CA THR A 37 -2.173 9.516 1.727 1.00 0.00 C ATOM 552 C THR A 37 -1.831 8.100 2.193 1.00 0.00 C ATOM 553 O THR A 37 -1.056 7.404 1.570 1.00 0.00 O ATOM 554 CB THR A 37 -0.974 10.436 1.976 1.00 0.00 C ATOM 555 OG1 THR A 37 -1.237 11.714 1.418 1.00 0.00 O ATOM 556 CG2 THR A 37 0.273 9.837 1.323 1.00 0.00 C ATOM 0 H THR A 37 -3.249 10.025 3.500 1.00 0.00 H new ATOM 0 HA THR A 37 -2.408 9.500 0.663 1.00 0.00 H new ATOM 0 HB THR A 37 -0.807 10.536 3.048 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.471 12.305 1.578 1.00 0.00 H new ATOM 0 HG21 THR A 37 1.126 10.492 1.500 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.473 8.856 1.753 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.109 9.737 0.250 1.00 0.00 H new ATOM 564 N TYR A 38 -2.406 7.668 3.283 1.00 0.00 N ATOM 565 CA TYR A 38 -2.108 6.297 3.781 1.00 0.00 C ATOM 566 C TYR A 38 -3.416 5.544 4.027 1.00 0.00 C ATOM 567 O TYR A 38 -4.232 5.942 4.834 1.00 0.00 O ATOM 568 CB TYR A 38 -1.320 6.389 5.091 1.00 0.00 C ATOM 569 CG TYR A 38 0.048 5.785 4.896 1.00 0.00 C ATOM 570 CD1 TYR A 38 0.177 4.417 4.623 1.00 0.00 C ATOM 571 CD2 TYR A 38 1.189 6.591 4.989 1.00 0.00 C ATOM 572 CE1 TYR A 38 1.446 3.855 4.442 1.00 0.00 C ATOM 573 CE2 TYR A 38 2.459 6.030 4.807 1.00 0.00 C ATOM 574 CZ TYR A 38 2.588 4.664 4.533 1.00 0.00 C ATOM 575 OH TYR A 38 3.839 4.111 4.352 1.00 0.00 O ATOM 0 H TYR A 38 -3.066 8.203 3.847 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.517 5.763 3.036 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.229 7.430 5.401 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.851 5.865 5.885 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -0.703 3.796 4.552 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.090 7.645 5.201 1.00 0.00 H new ATOM 0 HE1 TYR A 38 1.546 2.800 4.233 1.00 0.00 H new ATOM 0 HE2 TYR A 38 3.339 6.652 4.878 1.00 0.00 H new ATOM 0 HH TYR A 38 4.522 4.808 4.447 1.00 0.00 H new ATOM 585 N GLY A 39 -3.623 4.456 3.335 1.00 0.00 N ATOM 586 CA GLY A 39 -4.875 3.675 3.529 1.00 0.00 C ATOM 587 C GLY A 39 -4.522 2.230 3.884 1.00 0.00 C ATOM 588 O GLY A 39 -3.499 1.961 4.480 1.00 0.00 O ATOM 0 H GLY A 39 -2.977 4.075 2.643 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.475 4.120 4.323 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.478 3.701 2.621 1.00 0.00 H new ATOM 592 N ARG A 40 -5.359 1.299 3.519 1.00 0.00 N ATOM 593 CA ARG A 40 -5.067 -0.128 3.831 1.00 0.00 C ATOM 594 C ARG A 40 -4.734 -0.866 2.535 1.00 0.00 C ATOM 595 O ARG A 40 -4.837 -0.317 1.454 1.00 0.00 O ATOM 596 CB ARG A 40 -6.291 -0.768 4.486 1.00 0.00 C ATOM 597 CG ARG A 40 -5.925 -1.251 5.891 1.00 0.00 C ATOM 598 CD ARG A 40 -6.226 -2.746 6.012 1.00 0.00 C ATOM 599 NE ARG A 40 -7.276 -2.956 7.048 1.00 0.00 N ATOM 600 CZ ARG A 40 -7.699 -4.163 7.310 1.00 0.00 C ATOM 601 NH1 ARG A 40 -6.846 -5.139 7.459 1.00 0.00 N ATOM 602 NH2 ARG A 40 -8.980 -4.393 7.420 1.00 0.00 N ATOM 0 H ARG A 40 -6.232 1.464 3.018 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.220 -0.189 4.515 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -7.107 -0.047 4.539 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.644 -1.605 3.883 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.869 -1.065 6.087 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.491 -0.694 6.637 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.562 -3.140 5.053 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -5.320 -3.290 6.280 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.664 -2.158 7.552 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -5.846 -4.960 7.371 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.179 -6.081 7.664 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -9.647 -3.631 7.301 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -9.313 -5.335 7.625 1.00 0.00 H new ATOM 616 N CYS A 41 -4.334 -2.104 2.624 1.00 0.00 N ATOM 617 CA CYS A 41 -3.998 -2.862 1.387 1.00 0.00 C ATOM 618 C CYS A 41 -4.666 -4.236 1.425 1.00 0.00 C ATOM 619 O CYS A 41 -4.406 -5.041 2.296 1.00 0.00 O ATOM 620 CB CYS A 41 -2.482 -3.032 1.287 1.00 0.00 C ATOM 621 SG CYS A 41 -1.986 -2.939 -0.450 1.00 0.00 S ATOM 0 H CYS A 41 -4.226 -2.622 3.496 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.359 -2.311 0.519 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.978 -2.256 1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.183 -3.990 1.712 1.00 0.00 H new ATOM 626 N GLN A 42 -5.521 -4.511 0.480 1.00 0.00 N ATOM 627 CA GLN A 42 -6.206 -5.834 0.451 1.00 0.00 C ATOM 628 C GLN A 42 -5.702 -6.637 -0.750 1.00 0.00 C ATOM 629 O GLN A 42 -4.783 -6.233 -1.434 1.00 0.00 O ATOM 630 CB GLN A 42 -7.718 -5.621 0.324 1.00 0.00 C ATOM 631 CG GLN A 42 -8.345 -5.569 1.720 1.00 0.00 C ATOM 632 CD GLN A 42 -9.609 -6.431 1.744 1.00 0.00 C ATOM 633 OE1 GLN A 42 -9.538 -7.639 1.645 1.00 0.00 O ATOM 634 NE2 GLN A 42 -10.774 -5.853 1.873 1.00 0.00 N ATOM 0 H GLN A 42 -5.776 -3.875 -0.276 1.00 0.00 H new ATOM 0 HA GLN A 42 -5.992 -6.378 1.371 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -7.922 -4.694 -0.213 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -8.163 -6.430 -0.256 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -7.633 -5.928 2.464 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -8.589 -4.540 1.983 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -10.833 -4.838 1.956 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -11.624 -6.417 1.891 1.00 0.00 H new ATOM 643 N ARG A 43 -6.291 -7.770 -1.014 1.00 0.00 N ATOM 644 CA ARG A 43 -5.838 -8.592 -2.172 1.00 0.00 C ATOM 645 C ARG A 43 -6.936 -8.621 -3.237 1.00 0.00 C ATOM 646 O ARG A 43 -7.541 -9.644 -3.491 1.00 0.00 O ATOM 647 CB ARG A 43 -5.541 -10.017 -1.703 1.00 0.00 C ATOM 648 CG ARG A 43 -4.387 -10.594 -2.526 1.00 0.00 C ATOM 649 CD ARG A 43 -4.863 -11.840 -3.276 1.00 0.00 C ATOM 650 NE ARG A 43 -4.502 -13.058 -2.494 1.00 0.00 N ATOM 651 CZ ARG A 43 -3.681 -13.937 -3.000 1.00 0.00 C ATOM 652 NH1 ARG A 43 -2.556 -13.548 -3.534 1.00 0.00 N ATOM 653 NH2 ARG A 43 -3.985 -15.206 -2.970 1.00 0.00 N ATOM 0 H ARG A 43 -7.066 -8.162 -0.479 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.933 -8.155 -2.596 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.282 -10.016 -0.644 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -6.428 -10.640 -1.814 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.023 -9.849 -3.233 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.552 -10.847 -1.872 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.942 -11.797 -3.426 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.405 -11.880 -4.264 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.897 -13.204 -1.565 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -2.318 -12.556 -3.556 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.915 -14.235 -3.929 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.864 -15.510 -2.551 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.344 -15.894 -3.365 1.00 0.00 H new ATOM 667 N TYR A 44 -7.199 -7.507 -3.865 1.00 0.00 N ATOM 668 CA TYR A 44 -8.256 -7.476 -4.915 1.00 0.00 C ATOM 669 C TYR A 44 -7.736 -6.720 -6.139 1.00 0.00 C ATOM 670 O TYR A 44 -6.530 -6.563 -6.244 1.00 0.00 O ATOM 671 CB TYR A 44 -9.499 -6.769 -4.368 1.00 0.00 C ATOM 672 CG TYR A 44 -10.737 -7.370 -4.992 1.00 0.00 C ATOM 673 CD1 TYR A 44 -10.891 -8.761 -5.037 1.00 0.00 C ATOM 674 CD2 TYR A 44 -11.728 -6.539 -5.524 1.00 0.00 C ATOM 675 CE1 TYR A 44 -12.038 -9.320 -5.615 1.00 0.00 C ATOM 676 CE2 TYR A 44 -12.874 -7.097 -6.103 1.00 0.00 C ATOM 677 CZ TYR A 44 -13.029 -8.488 -6.147 1.00 0.00 C ATOM 678 OH TYR A 44 -14.159 -9.038 -6.717 1.00 0.00 O ATOM 679 OXT TYR A 44 -8.552 -6.311 -6.948 1.00 0.00 O ATOM 0 H TYR A 44 -6.728 -6.618 -3.696 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.515 -8.496 -5.200 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -9.540 -6.870 -3.283 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -9.450 -5.702 -4.587 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -10.126 -9.403 -4.626 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -11.609 -5.466 -5.488 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -12.157 -10.393 -5.650 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -13.638 -6.455 -6.516 1.00 0.00 H new ATOM 0 HH TYR A 44 -14.746 -8.321 -7.036 1.00 0.00 H new TER 689 TYR A 44