USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 320 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= -0.457 K(o=-0.46,f=-3.8!) USER MOD Single : A 7 GLN :FLIP amide:sc= -0.737 F(o=-1.3,f=-0.74) USER MOD Single : A 10 ASN : amide:sc= -0.327 X(o=-0.33,f=-0.62) USER MOD Single : A 15 SER OG : rot 180:sc= 0.0706 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.0821 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -70:sc= -0.0314 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 50:sc= 0.0821 USER MOD Single : A 37 THR OG1 : rot 79:sc= 1.01 USER MOD Single : A 38 TYR OH : rot 105:sc= -1.19 USER MOD Single : A 42 GLN : amide:sc= -0.0139 K(o=-0.014,f=-1.7!) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 10.079 -8.011 -1.917 1.00 0.00 N ATOM 36 CA ARG A 3 10.228 -6.603 -1.456 1.00 0.00 C ATOM 37 C ARG A 3 8.847 -5.955 -1.336 1.00 0.00 C ATOM 38 O ARG A 3 8.553 -4.972 -1.987 1.00 0.00 O ATOM 39 CB ARG A 3 11.070 -5.822 -2.469 1.00 0.00 C ATOM 40 CG ARG A 3 12.408 -6.537 -2.676 1.00 0.00 C ATOM 41 CD ARG A 3 13.165 -6.602 -1.348 1.00 0.00 C ATOM 42 NE ARG A 3 12.935 -5.343 -0.585 1.00 0.00 N ATOM 43 CZ ARG A 3 13.912 -4.494 -0.417 1.00 0.00 C ATOM 44 NH1 ARG A 3 14.831 -4.367 -1.336 1.00 0.00 N ATOM 45 NH2 ARG A 3 13.972 -3.774 0.668 1.00 0.00 N ATOM 0 HA ARG A 3 10.721 -6.590 -0.484 1.00 0.00 H new ATOM 0 HB2 ARG A 3 10.537 -5.742 -3.417 1.00 0.00 H new ATOM 0 HB3 ARG A 3 11.239 -4.806 -2.112 1.00 0.00 H new ATOM 0 HG2 ARG A 3 12.239 -7.543 -3.060 1.00 0.00 H new ATOM 0 HG3 ARG A 3 13.003 -6.008 -3.420 1.00 0.00 H new ATOM 0 HD2 ARG A 3 12.828 -7.460 -0.766 1.00 0.00 H new ATOM 0 HD3 ARG A 3 14.231 -6.740 -1.531 1.00 0.00 H new ATOM 0 HE ARG A 3 12.014 -5.145 -0.194 1.00 0.00 H new ATOM 0 HH11 ARG A 3 14.785 -4.931 -2.185 1.00 0.00 H new ATOM 0 HH12 ARG A 3 15.595 -3.704 -1.205 1.00 0.00 H new ATOM 0 HH21 ARG A 3 13.255 -3.874 1.387 1.00 0.00 H new ATOM 0 HH22 ARG A 3 14.736 -3.111 0.798 1.00 0.00 H new ATOM 59 N CYS A 4 7.998 -6.496 -0.507 1.00 0.00 N ATOM 60 CA CYS A 4 6.637 -5.908 -0.344 1.00 0.00 C ATOM 61 C CYS A 4 6.124 -6.191 1.069 1.00 0.00 C ATOM 62 O CYS A 4 6.546 -7.127 1.718 1.00 0.00 O ATOM 63 CB CYS A 4 5.684 -6.535 -1.367 1.00 0.00 C ATOM 64 SG CYS A 4 6.429 -6.459 -3.014 1.00 0.00 S ATOM 0 H CYS A 4 8.187 -7.319 0.065 1.00 0.00 H new ATOM 0 HA CYS A 4 6.686 -4.831 -0.504 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.476 -7.571 -1.098 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.731 -6.007 -1.363 1.00 0.00 H new ATOM 69 N GLN A 5 5.214 -5.390 1.549 1.00 0.00 N ATOM 70 CA GLN A 5 4.674 -5.613 2.921 1.00 0.00 C ATOM 71 C GLN A 5 3.791 -6.865 2.921 1.00 0.00 C ATOM 72 O GLN A 5 3.916 -7.724 2.073 1.00 0.00 O ATOM 73 CB GLN A 5 3.844 -4.402 3.346 1.00 0.00 C ATOM 74 CG GLN A 5 4.563 -3.118 2.927 1.00 0.00 C ATOM 75 CD GLN A 5 4.645 -2.161 4.117 1.00 0.00 C ATOM 76 OE1 GLN A 5 4.344 -2.537 5.233 1.00 0.00 O ATOM 77 NE2 GLN A 5 5.039 -0.933 3.927 1.00 0.00 N ATOM 0 H GLN A 5 4.821 -4.591 1.052 1.00 0.00 H new ATOM 0 HA GLN A 5 5.499 -5.749 3.620 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.857 -4.445 2.886 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.694 -4.412 4.426 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.565 -3.352 2.566 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.030 -2.644 2.103 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.292 -0.618 2.990 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.095 -0.288 4.715 1.00 0.00 H new ATOM 86 N LEU A 6 2.902 -6.974 3.871 1.00 0.00 N ATOM 87 CA LEU A 6 2.015 -8.169 3.926 1.00 0.00 C ATOM 88 C LEU A 6 0.597 -7.774 3.504 1.00 0.00 C ATOM 89 O LEU A 6 0.229 -6.616 3.545 1.00 0.00 O ATOM 90 CB LEU A 6 1.979 -8.717 5.355 1.00 0.00 C ATOM 91 CG LEU A 6 3.265 -9.493 5.637 1.00 0.00 C ATOM 92 CD1 LEU A 6 4.029 -8.821 6.781 1.00 0.00 C ATOM 93 CD2 LEU A 6 2.915 -10.929 6.035 1.00 0.00 C ATOM 0 H LEU A 6 2.752 -6.287 4.610 1.00 0.00 H new ATOM 0 HA LEU A 6 2.400 -8.933 3.251 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.872 -7.899 6.067 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.114 -9.367 5.485 1.00 0.00 H new ATOM 0 HG LEU A 6 3.887 -9.502 4.742 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.946 -9.375 6.981 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.278 -7.797 6.501 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.408 -8.811 7.677 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.831 -11.484 6.237 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.293 -10.917 6.930 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.371 -11.410 5.222 1.00 0.00 H new ATOM 105 N GLN A 7 -0.201 -8.725 3.099 1.00 0.00 N ATOM 106 CA GLN A 7 -1.593 -8.399 2.678 1.00 0.00 C ATOM 107 C GLN A 7 -2.386 -7.920 3.895 1.00 0.00 C ATOM 108 O GLN A 7 -2.275 -8.468 4.974 1.00 0.00 O ATOM 109 CB GLN A 7 -2.256 -9.649 2.095 1.00 0.00 C ATOM 110 CG GLN A 7 -3.648 -9.289 1.572 1.00 0.00 C ATOM 111 CD GLN A 7 -4.533 -10.536 1.570 1.00 0.00 C ATOM 112 OE1 GLN A 7 -4.180 -11.573 0.860 1.00 0.00 O flip ATOM 113 NE2 GLN A 7 -5.558 -10.569 2.223 1.00 0.00 N flip ATOM 0 H GLN A 7 0.051 -9.712 3.042 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.574 -7.615 1.921 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.646 -10.055 1.288 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.331 -10.424 2.858 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.094 -8.515 2.197 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.575 -8.881 0.564 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.835 -9.760 2.778 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.141 -11.406 2.216 1.00 0.00 H new ATOM 122 N GLY A 8 -3.184 -6.903 3.734 1.00 0.00 N ATOM 123 CA GLY A 8 -3.979 -6.391 4.886 1.00 0.00 C ATOM 124 C GLY A 8 -3.078 -5.542 5.784 1.00 0.00 C ATOM 125 O GLY A 8 -3.155 -5.603 6.995 1.00 0.00 O ATOM 0 H GLY A 8 -3.321 -6.403 2.855 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.819 -5.796 4.527 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.397 -7.223 5.453 1.00 0.00 H new ATOM 129 N PHE A 9 -2.219 -4.749 5.200 1.00 0.00 N ATOM 130 CA PHE A 9 -1.313 -3.897 6.020 1.00 0.00 C ATOM 131 C PHE A 9 -1.470 -2.434 5.599 1.00 0.00 C ATOM 132 O PHE A 9 -2.453 -2.056 4.992 1.00 0.00 O ATOM 133 CB PHE A 9 0.137 -4.335 5.799 1.00 0.00 C ATOM 134 CG PHE A 9 0.717 -4.835 7.100 1.00 0.00 C ATOM 135 CD1 PHE A 9 0.048 -5.821 7.835 1.00 0.00 C ATOM 136 CD2 PHE A 9 1.928 -4.311 7.572 1.00 0.00 C ATOM 137 CE1 PHE A 9 0.586 -6.285 9.040 1.00 0.00 C ATOM 138 CE2 PHE A 9 2.466 -4.775 8.780 1.00 0.00 C ATOM 139 CZ PHE A 9 1.797 -5.762 9.513 1.00 0.00 C ATOM 0 H PHE A 9 -2.107 -4.655 4.191 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.570 -4.003 7.074 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.180 -5.120 5.044 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.727 -3.499 5.423 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.885 -6.224 7.471 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.446 -3.551 7.006 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.068 -7.046 9.605 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.398 -4.370 9.146 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.214 -6.120 10.443 1.00 0.00 H new ATOM 149 N ASN A 10 -0.510 -1.607 5.914 1.00 0.00 N ATOM 150 CA ASN A 10 -0.606 -0.170 5.532 1.00 0.00 C ATOM 151 C ASN A 10 0.051 0.039 4.166 1.00 0.00 C ATOM 152 O ASN A 10 1.058 -0.564 3.851 1.00 0.00 O ATOM 153 CB ASN A 10 0.110 0.684 6.578 1.00 0.00 C ATOM 154 CG ASN A 10 1.539 0.169 6.768 1.00 0.00 C ATOM 155 OD1 ASN A 10 1.795 -0.650 7.627 1.00 0.00 O ATOM 156 ND2 ASN A 10 2.489 0.620 5.995 1.00 0.00 N ATOM 0 H ASN A 10 0.337 -1.865 6.420 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.655 0.123 5.480 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.127 1.727 6.261 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.430 0.647 7.524 1.00 0.00 H new ATOM 0 HD21 ASN A 10 3.445 0.284 6.113 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.275 1.308 5.273 1.00 0.00 H new ATOM 163 N CYS A 11 -0.510 0.891 3.353 1.00 0.00 N ATOM 164 CA CYS A 11 0.082 1.138 2.008 1.00 0.00 C ATOM 165 C CYS A 11 0.106 2.642 1.732 1.00 0.00 C ATOM 166 O CYS A 11 -0.720 3.387 2.219 1.00 0.00 O ATOM 167 CB CYS A 11 -0.767 0.437 0.943 1.00 0.00 C ATOM 168 SG CYS A 11 -0.237 0.971 -0.705 1.00 0.00 S ATOM 0 H CYS A 11 -1.353 1.427 3.562 1.00 0.00 H new ATOM 0 HA CYS A 11 1.099 0.747 1.979 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.665 -0.644 1.036 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.821 0.672 1.091 1.00 0.00 H new ATOM 173 N VAL A 12 1.046 3.095 0.948 1.00 0.00 N ATOM 174 CA VAL A 12 1.122 4.550 0.636 1.00 0.00 C ATOM 175 C VAL A 12 0.437 4.812 -0.707 1.00 0.00 C ATOM 176 O VAL A 12 0.395 3.957 -1.569 1.00 0.00 O ATOM 177 CB VAL A 12 2.588 4.979 0.557 1.00 0.00 C ATOM 178 CG1 VAL A 12 3.250 4.319 -0.654 1.00 0.00 C ATOM 179 CG2 VAL A 12 2.666 6.500 0.412 1.00 0.00 C ATOM 0 H VAL A 12 1.765 2.520 0.510 1.00 0.00 H new ATOM 0 HA VAL A 12 0.622 5.121 1.419 1.00 0.00 H new ATOM 0 HB VAL A 12 3.105 4.672 1.466 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.295 4.625 -0.710 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.195 3.235 -0.553 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.733 4.626 -1.563 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.710 6.807 0.356 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.148 6.806 -0.497 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.195 6.972 1.274 1.00 0.00 H new ATOM 189 N VAL A 13 -0.103 5.986 -0.893 1.00 0.00 N ATOM 190 CA VAL A 13 -0.787 6.293 -2.182 1.00 0.00 C ATOM 191 C VAL A 13 -0.142 7.518 -2.829 1.00 0.00 C ATOM 192 O VAL A 13 0.063 7.567 -4.024 1.00 0.00 O ATOM 193 CB VAL A 13 -2.269 6.573 -1.916 1.00 0.00 C ATOM 194 CG1 VAL A 13 -2.834 5.500 -0.986 1.00 0.00 C ATOM 195 CG2 VAL A 13 -2.423 7.947 -1.259 1.00 0.00 C ATOM 0 H VAL A 13 -0.100 6.744 -0.210 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.692 5.441 -2.855 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.813 6.559 -2.861 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.889 5.701 -0.798 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.729 4.521 -1.454 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.288 5.512 -0.043 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.478 8.144 -1.071 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.877 7.963 -0.316 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.023 8.714 -1.922 1.00 0.00 H new ATOM 205 N ARG A 14 0.176 8.510 -2.047 1.00 0.00 N ATOM 206 CA ARG A 14 0.804 9.737 -2.615 1.00 0.00 C ATOM 207 C ARG A 14 2.198 9.924 -2.016 1.00 0.00 C ATOM 208 O ARG A 14 2.375 10.621 -1.038 1.00 0.00 O ATOM 209 CB ARG A 14 -0.063 10.953 -2.281 1.00 0.00 C ATOM 210 CG ARG A 14 0.099 12.014 -3.371 1.00 0.00 C ATOM 211 CD ARG A 14 -0.291 11.420 -4.725 1.00 0.00 C ATOM 212 NE ARG A 14 -1.172 12.377 -5.451 1.00 0.00 N ATOM 213 CZ ARG A 14 -1.543 12.121 -6.675 1.00 0.00 C ATOM 214 NH1 ARG A 14 -0.792 12.498 -7.676 1.00 0.00 N ATOM 215 NH2 ARG A 14 -2.663 11.494 -6.902 1.00 0.00 N ATOM 0 H ARG A 14 0.029 8.526 -1.038 1.00 0.00 H new ATOM 0 HA ARG A 14 0.887 9.635 -3.697 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -1.109 10.656 -2.201 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.226 11.364 -1.314 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.527 12.878 -3.148 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.130 12.366 -3.400 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.602 11.213 -5.314 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.807 10.470 -4.583 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.485 13.232 -4.991 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.083 12.992 -7.500 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.081 12.298 -8.634 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.251 11.202 -6.122 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.951 11.295 -7.860 1.00 0.00 H new ATOM 229 N SER A 15 3.191 9.307 -2.597 1.00 0.00 N ATOM 230 CA SER A 15 4.572 9.450 -2.061 1.00 0.00 C ATOM 231 C SER A 15 5.154 10.792 -2.511 1.00 0.00 C ATOM 232 O SER A 15 4.611 11.457 -3.370 1.00 0.00 O ATOM 233 CB SER A 15 5.443 8.312 -2.595 1.00 0.00 C ATOM 234 OG SER A 15 5.026 7.981 -3.913 1.00 0.00 O ATOM 0 H SER A 15 3.104 8.710 -3.420 1.00 0.00 H new ATOM 0 HA SER A 15 4.548 9.410 -0.972 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.491 8.611 -2.597 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.361 7.440 -1.946 1.00 0.00 H new ATOM 0 HG SER A 15 5.583 7.253 -4.259 1.00 0.00 H new ATOM 240 N TYR A 16 6.256 11.196 -1.938 1.00 0.00 N ATOM 241 CA TYR A 16 6.870 12.493 -2.336 1.00 0.00 C ATOM 242 C TYR A 16 8.363 12.474 -2.000 1.00 0.00 C ATOM 243 O TYR A 16 8.832 13.225 -1.169 1.00 0.00 O ATOM 244 CB TYR A 16 6.192 13.637 -1.575 1.00 0.00 C ATOM 245 CG TYR A 16 5.887 13.190 -0.165 1.00 0.00 C ATOM 246 CD1 TYR A 16 6.858 13.319 0.835 1.00 0.00 C ATOM 247 CD2 TYR A 16 4.634 12.647 0.140 1.00 0.00 C ATOM 248 CE1 TYR A 16 6.576 12.901 2.141 1.00 0.00 C ATOM 249 CE2 TYR A 16 4.351 12.230 1.448 1.00 0.00 C ATOM 250 CZ TYR A 16 5.323 12.358 2.449 1.00 0.00 C ATOM 251 OH TYR A 16 5.044 11.948 3.736 1.00 0.00 O ATOM 0 H TYR A 16 6.756 10.683 -1.212 1.00 0.00 H new ATOM 0 HA TYR A 16 6.738 12.642 -3.408 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.841 14.512 -1.558 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.273 13.931 -2.082 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.824 13.741 0.599 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.885 12.549 -0.632 1.00 0.00 H new ATOM 0 HE1 TYR A 16 7.326 12.998 2.912 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.384 11.810 1.684 1.00 0.00 H new ATOM 0 HH TYR A 16 4.130 11.597 3.777 1.00 0.00 H new ATOM 261 N GLY A 17 9.112 11.619 -2.641 1.00 0.00 N ATOM 262 CA GLY A 17 10.574 11.550 -2.357 1.00 0.00 C ATOM 263 C GLY A 17 10.817 10.593 -1.189 1.00 0.00 C ATOM 264 O GLY A 17 11.604 10.864 -0.305 1.00 0.00 O ATOM 0 H GLY A 17 8.776 10.966 -3.348 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.112 11.207 -3.241 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.956 12.542 -2.115 1.00 0.00 H new ATOM 268 N LEU A 18 10.144 9.476 -1.177 1.00 0.00 N ATOM 269 CA LEU A 18 10.331 8.503 -0.066 1.00 0.00 C ATOM 270 C LEU A 18 10.421 7.084 -0.639 1.00 0.00 C ATOM 271 O LEU A 18 9.824 6.790 -1.656 1.00 0.00 O ATOM 272 CB LEU A 18 9.140 8.590 0.891 1.00 0.00 C ATOM 273 CG LEU A 18 9.647 8.684 2.332 1.00 0.00 C ATOM 274 CD1 LEU A 18 9.081 9.942 2.992 1.00 0.00 C ATOM 275 CD2 LEU A 18 9.187 7.449 3.112 1.00 0.00 C ATOM 0 H LEU A 18 9.471 9.195 -1.890 1.00 0.00 H new ATOM 0 HA LEU A 18 11.250 8.737 0.472 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.531 9.461 0.651 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.502 7.714 0.775 1.00 0.00 H new ATOM 0 HG LEU A 18 10.736 8.733 2.333 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.442 10.008 4.018 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.405 10.822 2.436 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.992 9.894 2.993 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.546 7.513 4.139 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.098 7.403 3.111 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.589 6.551 2.642 1.00 0.00 H new ATOM 287 N PRO A 19 11.165 6.246 0.036 1.00 0.00 N ATOM 288 CA PRO A 19 11.355 4.845 -0.373 1.00 0.00 C ATOM 289 C PRO A 19 10.129 4.007 0.011 1.00 0.00 C ATOM 290 O PRO A 19 10.113 2.803 -0.150 1.00 0.00 O ATOM 291 CB PRO A 19 12.588 4.402 0.417 1.00 0.00 C ATOM 292 CG PRO A 19 12.690 5.355 1.632 1.00 0.00 C ATOM 293 CD PRO A 19 11.887 6.617 1.272 1.00 0.00 C ATOM 0 HA PRO A 19 11.481 4.725 -1.449 1.00 0.00 H new ATOM 0 HB2 PRO A 19 12.490 3.366 0.742 1.00 0.00 H new ATOM 0 HB3 PRO A 19 13.486 4.459 -0.199 1.00 0.00 H new ATOM 0 HG2 PRO A 19 12.288 4.883 2.529 1.00 0.00 H new ATOM 0 HG3 PRO A 19 13.730 5.605 1.842 1.00 0.00 H new ATOM 0 HD2 PRO A 19 11.197 6.891 2.070 1.00 0.00 H new ATOM 0 HD3 PRO A 19 12.542 7.473 1.109 1.00 0.00 H new ATOM 301 N THR A 20 9.108 4.641 0.524 1.00 0.00 N ATOM 302 CA THR A 20 7.883 3.890 0.922 1.00 0.00 C ATOM 303 C THR A 20 7.548 2.851 -0.150 1.00 0.00 C ATOM 304 O THR A 20 7.172 3.185 -1.254 1.00 0.00 O ATOM 305 CB THR A 20 6.715 4.867 1.071 1.00 0.00 C ATOM 306 OG1 THR A 20 6.894 5.954 0.173 1.00 0.00 O ATOM 307 CG2 THR A 20 6.664 5.391 2.507 1.00 0.00 C ATOM 0 H THR A 20 9.070 5.648 0.684 1.00 0.00 H new ATOM 0 HA THR A 20 8.058 3.385 1.872 1.00 0.00 H new ATOM 0 HB THR A 20 5.780 4.355 0.842 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.146 6.581 0.265 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.831 6.087 2.611 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.527 4.556 3.194 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.597 5.904 2.740 1.00 0.00 H new ATOM 315 N ILE A 21 7.682 1.593 0.169 1.00 0.00 N ATOM 316 CA ILE A 21 7.370 0.533 -0.831 1.00 0.00 C ATOM 317 C ILE A 21 5.891 0.139 -0.714 1.00 0.00 C ATOM 318 O ILE A 21 5.408 -0.110 0.372 1.00 0.00 O ATOM 319 CB ILE A 21 8.245 -0.692 -0.559 1.00 0.00 C ATOM 320 CG1 ILE A 21 9.689 -0.386 -0.964 1.00 0.00 C ATOM 321 CG2 ILE A 21 7.729 -1.881 -1.372 1.00 0.00 C ATOM 322 CD1 ILE A 21 10.649 -1.030 0.039 1.00 0.00 C ATOM 0 H ILE A 21 7.994 1.253 1.079 1.00 0.00 H new ATOM 0 HA ILE A 21 7.568 0.909 -1.835 1.00 0.00 H new ATOM 0 HB ILE A 21 8.208 -0.936 0.503 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.885 -0.766 -1.967 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.848 0.692 -0.995 1.00 0.00 H new ATOM 0 HG21 ILE A 21 8.353 -2.753 -1.177 1.00 0.00 H new ATOM 0 HG22 ILE A 21 6.701 -2.099 -1.085 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.765 -1.639 -2.434 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.677 -0.812 -0.250 1.00 0.00 H new ATOM 0 HD12 ILE A 21 10.459 -0.628 1.034 1.00 0.00 H new ATOM 0 HD13 ILE A 21 10.496 -2.109 0.048 1.00 0.00 H new ATOM 334 N PRO A 22 5.214 0.093 -1.837 1.00 0.00 N ATOM 335 CA PRO A 22 3.788 -0.272 -1.884 1.00 0.00 C ATOM 336 C PRO A 22 3.621 -1.791 -1.787 1.00 0.00 C ATOM 337 O PRO A 22 4.586 -2.526 -1.714 1.00 0.00 O ATOM 338 CB PRO A 22 3.333 0.237 -3.254 1.00 0.00 C ATOM 339 CG PRO A 22 4.607 0.340 -4.126 1.00 0.00 C ATOM 340 CD PRO A 22 5.802 0.397 -3.156 1.00 0.00 C ATOM 0 HA PRO A 22 3.210 0.151 -1.062 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.610 -0.445 -3.701 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.844 1.207 -3.165 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.690 -0.518 -4.793 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.575 1.230 -4.754 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.569 -0.328 -3.427 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.275 1.379 -3.164 1.00 0.00 H new ATOM 348 N CYS A 23 2.406 -2.266 -1.787 1.00 0.00 N ATOM 349 CA CYS A 23 2.183 -3.737 -1.698 1.00 0.00 C ATOM 350 C CYS A 23 2.671 -4.403 -2.986 1.00 0.00 C ATOM 351 O CYS A 23 2.750 -3.781 -4.025 1.00 0.00 O ATOM 352 CB CYS A 23 0.690 -4.019 -1.522 1.00 0.00 C ATOM 353 SG CYS A 23 0.117 -3.302 0.037 1.00 0.00 S ATOM 0 H CYS A 23 1.559 -1.700 -1.845 1.00 0.00 H new ATOM 0 HA CYS A 23 2.733 -4.135 -0.845 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.129 -3.597 -2.356 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.509 -5.094 -1.528 1.00 0.00 H new ATOM 358 N CYS A 24 2.992 -5.667 -2.927 1.00 0.00 N ATOM 359 CA CYS A 24 3.467 -6.368 -4.153 1.00 0.00 C ATOM 360 C CYS A 24 2.347 -6.366 -5.195 1.00 0.00 C ATOM 361 O CYS A 24 1.207 -6.072 -4.893 1.00 0.00 O ATOM 362 CB CYS A 24 3.840 -7.811 -3.805 1.00 0.00 C ATOM 363 SG CYS A 24 5.626 -8.034 -3.994 1.00 0.00 S ATOM 0 H CYS A 24 2.946 -6.242 -2.086 1.00 0.00 H new ATOM 0 HA CYS A 24 4.343 -5.857 -4.553 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.540 -8.039 -2.782 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.305 -8.503 -4.455 1.00 0.00 H new ATOM 368 N ARG A 25 2.660 -6.690 -6.418 1.00 0.00 N ATOM 369 CA ARG A 25 1.609 -6.702 -7.474 1.00 0.00 C ATOM 370 C ARG A 25 0.469 -7.631 -7.048 1.00 0.00 C ATOM 371 O ARG A 25 0.674 -8.594 -6.336 1.00 0.00 O ATOM 372 CB ARG A 25 2.209 -7.202 -8.789 1.00 0.00 C ATOM 373 CG ARG A 25 1.200 -6.999 -9.920 1.00 0.00 C ATOM 374 CD ARG A 25 1.749 -7.609 -11.211 1.00 0.00 C ATOM 375 NE ARG A 25 3.041 -6.955 -11.559 1.00 0.00 N ATOM 376 CZ ARG A 25 3.353 -6.750 -12.810 1.00 0.00 C ATOM 377 NH1 ARG A 25 2.975 -5.653 -13.406 1.00 0.00 N ATOM 378 NH2 ARG A 25 4.043 -7.643 -13.465 1.00 0.00 N ATOM 0 H ARG A 25 3.596 -6.947 -6.732 1.00 0.00 H new ATOM 0 HA ARG A 25 1.224 -5.692 -7.613 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.131 -6.663 -9.009 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.469 -8.257 -8.704 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.249 -7.465 -9.661 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.006 -5.936 -10.062 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.894 -8.682 -11.086 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.032 -7.477 -12.022 1.00 0.00 H new ATOM 0 HE ARG A 25 3.682 -6.667 -10.820 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.435 -4.955 -12.895 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.219 -5.493 -14.383 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.339 -8.501 -13.000 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.287 -7.483 -14.442 1.00 0.00 H new ATOM 392 N GLY A 26 -0.731 -7.349 -7.479 1.00 0.00 N ATOM 393 CA GLY A 26 -1.881 -8.216 -7.098 1.00 0.00 C ATOM 394 C GLY A 26 -2.620 -7.593 -5.911 1.00 0.00 C ATOM 395 O GLY A 26 -3.701 -8.011 -5.551 1.00 0.00 O ATOM 0 H GLY A 26 -0.964 -6.557 -8.078 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.560 -8.330 -7.943 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.527 -9.213 -6.837 1.00 0.00 H new ATOM 399 N LEU A 27 -2.042 -6.595 -5.299 1.00 0.00 N ATOM 400 CA LEU A 27 -2.709 -5.944 -4.138 1.00 0.00 C ATOM 401 C LEU A 27 -3.058 -4.498 -4.494 1.00 0.00 C ATOM 402 O LEU A 27 -2.360 -3.850 -5.248 1.00 0.00 O ATOM 403 CB LEU A 27 -1.763 -5.958 -2.933 1.00 0.00 C ATOM 404 CG LEU A 27 -1.580 -7.394 -2.441 1.00 0.00 C ATOM 405 CD1 LEU A 27 -0.090 -7.686 -2.259 1.00 0.00 C ATOM 406 CD2 LEU A 27 -2.297 -7.569 -1.102 1.00 0.00 C ATOM 0 H LEU A 27 -1.136 -6.203 -5.554 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.621 -6.488 -3.892 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.799 -5.532 -3.210 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.167 -5.338 -2.133 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.000 -8.084 -3.173 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.040 -8.710 -1.908 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.424 -7.561 -3.212 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.329 -6.996 -1.527 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.167 -8.593 -0.751 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.876 -6.878 -0.371 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.359 -7.361 -1.228 1.00 0.00 H new ATOM 418 N THR A 28 -4.132 -3.988 -3.957 1.00 0.00 N ATOM 419 CA THR A 28 -4.524 -2.583 -4.268 1.00 0.00 C ATOM 420 C THR A 28 -4.473 -1.748 -2.989 1.00 0.00 C ATOM 421 O THR A 28 -4.552 -2.268 -1.893 1.00 0.00 O ATOM 422 CB THR A 28 -5.945 -2.563 -4.836 1.00 0.00 C ATOM 423 OG1 THR A 28 -6.296 -3.869 -5.275 1.00 0.00 O ATOM 424 CG2 THR A 28 -6.011 -1.594 -6.016 1.00 0.00 C ATOM 0 H THR A 28 -4.755 -4.482 -3.317 1.00 0.00 H new ATOM 0 HA THR A 28 -3.835 -2.166 -5.003 1.00 0.00 H new ATOM 0 HB THR A 28 -6.641 -2.239 -4.062 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.206 -3.859 -5.638 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.023 -1.581 -6.420 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.741 -0.593 -5.680 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.316 -1.917 -6.791 1.00 0.00 H new ATOM 432 N CYS A 29 -4.342 -0.456 -3.114 1.00 0.00 N ATOM 433 CA CYS A 29 -4.285 0.410 -1.904 1.00 0.00 C ATOM 434 C CYS A 29 -5.493 1.349 -1.889 1.00 0.00 C ATOM 435 O CYS A 29 -5.733 2.079 -2.830 1.00 0.00 O ATOM 436 CB CYS A 29 -2.996 1.232 -1.925 1.00 0.00 C ATOM 437 SG CYS A 29 -1.571 0.115 -1.957 1.00 0.00 S ATOM 0 H CYS A 29 -4.272 0.038 -4.004 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.302 -0.214 -1.010 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.981 1.883 -2.799 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.948 1.876 -1.047 1.00 0.00 H new ATOM 442 N ARG A 30 -6.253 1.337 -0.827 1.00 0.00 N ATOM 443 CA ARG A 30 -7.443 2.230 -0.753 1.00 0.00 C ATOM 444 C ARG A 30 -7.212 3.307 0.308 1.00 0.00 C ATOM 445 O ARG A 30 -7.180 3.029 1.491 1.00 0.00 O ATOM 446 CB ARG A 30 -8.677 1.404 -0.378 1.00 0.00 C ATOM 447 CG ARG A 30 -9.895 2.325 -0.276 1.00 0.00 C ATOM 448 CD ARG A 30 -10.884 1.993 -1.395 1.00 0.00 C ATOM 449 NE ARG A 30 -12.150 1.476 -0.805 1.00 0.00 N ATOM 450 CZ ARG A 30 -12.606 0.305 -1.157 1.00 0.00 C ATOM 451 NH1 ARG A 30 -12.063 -0.779 -0.673 1.00 0.00 N ATOM 452 NH2 ARG A 30 -13.602 0.216 -1.994 1.00 0.00 N ATOM 0 H ARG A 30 -6.101 0.748 -0.009 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.600 2.704 -1.722 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.853 0.632 -1.127 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.512 0.895 0.571 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -10.375 2.204 0.695 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.583 3.367 -0.350 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -11.086 2.883 -1.992 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.453 1.250 -2.066 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.661 2.038 -0.125 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.283 -0.711 -0.020 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.419 -1.694 -0.948 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -14.026 1.062 -2.374 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.957 -0.700 -2.268 1.00 0.00 H new ATOM 466 N SER A 31 -7.044 4.534 -0.103 1.00 0.00 N ATOM 467 CA SER A 31 -6.814 5.628 0.883 1.00 0.00 C ATOM 468 C SER A 31 -8.102 5.886 1.667 1.00 0.00 C ATOM 469 O SER A 31 -9.193 5.688 1.172 1.00 0.00 O ATOM 470 CB SER A 31 -6.403 6.902 0.145 1.00 0.00 C ATOM 471 OG SER A 31 -5.153 7.353 0.648 1.00 0.00 O ATOM 0 H SER A 31 -7.056 4.827 -1.080 1.00 0.00 H new ATOM 0 HA SER A 31 -6.021 5.336 1.572 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.329 6.708 -0.925 1.00 0.00 H new ATOM 0 HB3 SER A 31 -7.161 7.674 0.278 1.00 0.00 H new ATOM 0 HG SER A 31 -5.271 7.693 1.560 1.00 0.00 H new ATOM 477 N TYR A 32 -7.984 6.327 2.891 1.00 0.00 N ATOM 478 CA TYR A 32 -9.202 6.598 3.707 1.00 0.00 C ATOM 479 C TYR A 32 -10.035 7.696 3.040 1.00 0.00 C ATOM 480 O TYR A 32 -11.080 7.440 2.477 1.00 0.00 O ATOM 481 CB TYR A 32 -8.787 7.056 5.108 1.00 0.00 C ATOM 482 CG TYR A 32 -7.982 5.967 5.774 1.00 0.00 C ATOM 483 CD1 TYR A 32 -8.363 4.628 5.633 1.00 0.00 C ATOM 484 CD2 TYR A 32 -6.853 6.296 6.534 1.00 0.00 C ATOM 485 CE1 TYR A 32 -7.614 3.617 6.250 1.00 0.00 C ATOM 486 CE2 TYR A 32 -6.106 5.288 7.153 1.00 0.00 C ATOM 487 CZ TYR A 32 -6.488 3.947 7.010 1.00 0.00 C ATOM 488 OH TYR A 32 -5.750 2.953 7.619 1.00 0.00 O ATOM 0 H TYR A 32 -7.097 6.511 3.360 1.00 0.00 H new ATOM 0 HA TYR A 32 -9.796 5.687 3.781 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -8.198 7.971 5.044 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -9.670 7.286 5.704 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.235 4.374 5.048 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.558 7.329 6.643 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.907 2.583 6.138 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.236 5.543 7.740 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.001 3.354 8.107 1.00 0.00 H new ATOM 498 N PHE A 33 -9.575 8.916 3.095 1.00 0.00 N ATOM 499 CA PHE A 33 -10.340 10.028 2.463 1.00 0.00 C ATOM 500 C PHE A 33 -9.735 11.375 2.880 1.00 0.00 C ATOM 501 O PHE A 33 -9.378 12.174 2.037 1.00 0.00 O ATOM 502 CB PHE A 33 -11.803 9.962 2.904 1.00 0.00 C ATOM 503 CG PHE A 33 -12.669 9.579 1.727 1.00 0.00 C ATOM 504 CD1 PHE A 33 -12.774 10.438 0.627 1.00 0.00 C ATOM 505 CD2 PHE A 33 -13.365 8.364 1.737 1.00 0.00 C ATOM 506 CE1 PHE A 33 -13.575 10.084 -0.464 1.00 0.00 C ATOM 507 CE2 PHE A 33 -14.166 8.010 0.646 1.00 0.00 C ATOM 508 CZ PHE A 33 -14.271 8.868 -0.455 1.00 0.00 C ATOM 0 H PHE A 33 -8.704 9.191 3.549 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.286 9.930 1.379 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -11.919 9.234 3.706 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -12.118 10.927 3.301 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -12.236 11.375 0.620 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -13.284 7.701 2.586 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -13.657 10.747 -1.312 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -14.704 7.074 0.653 1.00 0.00 H new ATOM 0 HZ PHE A 33 -14.888 8.593 -1.297 1.00 0.00 H new ATOM 518 N PRO A 34 -9.636 11.587 4.167 1.00 0.00 N ATOM 519 CA PRO A 34 -9.073 12.831 4.721 1.00 0.00 C ATOM 520 C PRO A 34 -7.545 12.809 4.627 1.00 0.00 C ATOM 521 O PRO A 34 -6.888 12.006 5.255 1.00 0.00 O ATOM 522 CB PRO A 34 -9.531 12.816 6.182 1.00 0.00 C ATOM 523 CG PRO A 34 -9.830 11.338 6.530 1.00 0.00 C ATOM 524 CD PRO A 34 -10.071 10.612 5.192 1.00 0.00 C ATOM 0 HA PRO A 34 -9.399 13.725 4.189 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -8.758 13.220 6.836 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -10.418 13.434 6.317 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -8.995 10.890 7.069 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -10.705 11.261 7.176 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -9.497 9.687 5.131 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -11.120 10.344 5.067 1.00 0.00 H new ATOM 532 N GLY A 35 -6.978 13.681 3.840 1.00 0.00 N ATOM 533 CA GLY A 35 -5.493 13.704 3.705 1.00 0.00 C ATOM 534 C GLY A 35 -5.022 12.388 3.084 1.00 0.00 C ATOM 535 O GLY A 35 -4.218 11.673 3.652 1.00 0.00 O ATOM 0 H GLY A 35 -7.476 14.377 3.286 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.186 14.544 3.082 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.030 13.845 4.681 1.00 0.00 H new ATOM 539 N SER A 36 -5.521 12.058 1.923 1.00 0.00 N ATOM 540 CA SER A 36 -5.108 10.785 1.267 1.00 0.00 C ATOM 541 C SER A 36 -3.589 10.634 1.343 1.00 0.00 C ATOM 542 O SER A 36 -2.854 11.240 0.589 1.00 0.00 O ATOM 543 CB SER A 36 -5.545 10.804 -0.200 1.00 0.00 C ATOM 544 OG SER A 36 -5.335 12.104 -0.735 1.00 0.00 O ATOM 0 H SER A 36 -6.197 12.616 1.401 1.00 0.00 H new ATOM 0 HA SER A 36 -5.579 9.946 1.779 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.978 10.068 -0.770 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.597 10.530 -0.282 1.00 0.00 H new ATOM 0 HG SER A 36 -4.422 12.397 -0.534 1.00 0.00 H new ATOM 550 N THR A 37 -3.109 9.824 2.246 1.00 0.00 N ATOM 551 CA THR A 37 -1.637 9.628 2.371 1.00 0.00 C ATOM 552 C THR A 37 -1.342 8.142 2.577 1.00 0.00 C ATOM 553 O THR A 37 -0.486 7.570 1.932 1.00 0.00 O ATOM 554 CB THR A 37 -1.112 10.423 3.566 1.00 0.00 C ATOM 555 OG1 THR A 37 -1.794 11.667 3.643 1.00 0.00 O ATOM 556 CG2 THR A 37 0.389 10.672 3.397 1.00 0.00 C ATOM 0 H THR A 37 -3.674 9.288 2.904 1.00 0.00 H new ATOM 0 HA THR A 37 -1.145 9.977 1.463 1.00 0.00 H new ATOM 0 HB THR A 37 -1.283 9.857 4.482 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.679 11.531 4.042 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.762 11.239 4.250 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.912 9.717 3.339 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.563 11.237 2.481 1.00 0.00 H new ATOM 564 N TYR A 38 -2.051 7.514 3.473 1.00 0.00 N ATOM 565 CA TYR A 38 -1.821 6.064 3.729 1.00 0.00 C ATOM 566 C TYR A 38 -3.160 5.388 4.032 1.00 0.00 C ATOM 567 O TYR A 38 -3.954 5.882 4.808 1.00 0.00 O ATOM 568 CB TYR A 38 -0.883 5.898 4.925 1.00 0.00 C ATOM 569 CG TYR A 38 0.513 6.323 4.536 1.00 0.00 C ATOM 570 CD1 TYR A 38 0.889 7.666 4.640 1.00 0.00 C ATOM 571 CD2 TYR A 38 1.430 5.373 4.070 1.00 0.00 C ATOM 572 CE1 TYR A 38 2.183 8.061 4.278 1.00 0.00 C ATOM 573 CE2 TYR A 38 2.724 5.767 3.708 1.00 0.00 C ATOM 574 CZ TYR A 38 3.101 7.111 3.812 1.00 0.00 C ATOM 575 OH TYR A 38 4.375 7.501 3.456 1.00 0.00 O ATOM 0 H TYR A 38 -2.782 7.943 4.041 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.369 5.604 2.850 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.236 6.498 5.763 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -0.879 4.859 5.256 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.182 8.399 4.999 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.139 4.336 3.990 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.473 9.098 4.358 1.00 0.00 H new ATOM 0 HE2 TYR A 38 3.431 5.034 3.349 1.00 0.00 H new ATOM 0 HH TYR A 38 5.008 7.226 4.152 1.00 0.00 H new ATOM 585 N GLY A 39 -3.419 4.263 3.425 1.00 0.00 N ATOM 586 CA GLY A 39 -4.708 3.559 3.678 1.00 0.00 C ATOM 587 C GLY A 39 -4.438 2.086 3.986 1.00 0.00 C ATOM 588 O GLY A 39 -3.360 1.716 4.408 1.00 0.00 O ATOM 0 H GLY A 39 -2.794 3.801 2.765 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.231 4.025 4.513 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.358 3.645 2.807 1.00 0.00 H new ATOM 592 N ARG A 40 -5.410 1.240 3.778 1.00 0.00 N ATOM 593 CA ARG A 40 -5.210 -0.209 4.057 1.00 0.00 C ATOM 594 C ARG A 40 -4.814 -0.929 2.767 1.00 0.00 C ATOM 595 O ARG A 40 -4.944 -0.396 1.682 1.00 0.00 O ATOM 596 CB ARG A 40 -6.509 -0.809 4.597 1.00 0.00 C ATOM 597 CG ARG A 40 -6.184 -1.905 5.612 1.00 0.00 C ATOM 598 CD ARG A 40 -7.474 -2.385 6.281 1.00 0.00 C ATOM 599 NE ARG A 40 -7.534 -1.861 7.675 1.00 0.00 N ATOM 600 CZ ARG A 40 -8.610 -2.037 8.391 1.00 0.00 C ATOM 601 NH1 ARG A 40 -8.748 -3.118 9.109 1.00 0.00 N ATOM 602 NH2 ARG A 40 -9.552 -1.132 8.388 1.00 0.00 N ATOM 0 H ARG A 40 -6.334 1.491 3.427 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.419 -0.329 4.797 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -7.113 -0.032 5.066 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.099 -1.221 3.778 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.688 -2.739 5.115 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.492 -1.525 6.364 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.340 -2.042 5.714 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.509 -3.474 6.289 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.734 -1.365 8.069 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.014 -3.826 9.111 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.590 -3.255 9.669 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -9.446 -0.288 7.826 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -10.393 -1.270 8.948 1.00 0.00 H new ATOM 616 N CYS A 41 -4.331 -2.136 2.875 1.00 0.00 N ATOM 617 CA CYS A 41 -3.927 -2.889 1.653 1.00 0.00 C ATOM 618 C CYS A 41 -4.654 -4.234 1.619 1.00 0.00 C ATOM 619 O CYS A 41 -4.697 -4.953 2.598 1.00 0.00 O ATOM 620 CB CYS A 41 -2.415 -3.124 1.681 1.00 0.00 C ATOM 621 SG CYS A 41 -1.865 -3.698 0.057 1.00 0.00 S ATOM 0 H CYS A 41 -4.198 -2.634 3.756 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.190 -2.314 0.765 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.898 -2.202 1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.165 -3.862 2.443 1.00 0.00 H new ATOM 626 N GLN A 42 -5.228 -4.581 0.498 1.00 0.00 N ATOM 627 CA GLN A 42 -5.954 -5.879 0.400 1.00 0.00 C ATOM 628 C GLN A 42 -5.550 -6.593 -0.893 1.00 0.00 C ATOM 629 O GLN A 42 -5.057 -5.988 -1.823 1.00 0.00 O ATOM 630 CB GLN A 42 -7.462 -5.621 0.388 1.00 0.00 C ATOM 631 CG GLN A 42 -8.150 -6.569 1.372 1.00 0.00 C ATOM 632 CD GLN A 42 -9.643 -6.650 1.043 1.00 0.00 C ATOM 633 OE1 GLN A 42 -10.139 -5.904 0.221 1.00 0.00 O ATOM 634 NE2 GLN A 42 -10.386 -7.531 1.654 1.00 0.00 N ATOM 0 H GLN A 42 -5.225 -4.021 -0.354 1.00 0.00 H new ATOM 0 HA GLN A 42 -5.698 -6.503 1.256 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -7.667 -4.586 0.661 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -7.859 -5.771 -0.616 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -7.700 -7.560 1.314 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -8.010 -6.214 2.393 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -9.971 -8.158 2.344 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -11.382 -7.593 1.442 1.00 0.00 H new ATOM 643 N ARG A 43 -5.758 -7.882 -0.959 1.00 0.00 N ATOM 644 CA ARG A 43 -5.386 -8.635 -2.191 1.00 0.00 C ATOM 645 C ARG A 43 -6.571 -8.644 -3.161 1.00 0.00 C ATOM 646 O ARG A 43 -6.969 -9.680 -3.658 1.00 0.00 O ATOM 647 CB ARG A 43 -5.021 -10.073 -1.820 1.00 0.00 C ATOM 648 CG ARG A 43 -4.453 -10.789 -3.046 1.00 0.00 C ATOM 649 CD ARG A 43 -3.548 -11.937 -2.594 1.00 0.00 C ATOM 650 NE ARG A 43 -2.161 -11.431 -2.401 1.00 0.00 N ATOM 651 CZ ARG A 43 -1.174 -11.956 -3.077 1.00 0.00 C ATOM 652 NH1 ARG A 43 -1.116 -11.803 -4.371 1.00 0.00 N ATOM 653 NH2 ARG A 43 -0.248 -12.633 -2.455 1.00 0.00 N ATOM 0 H ARG A 43 -6.169 -8.444 -0.214 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.531 -8.154 -2.666 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.289 -10.077 -1.012 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.902 -10.600 -1.454 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.264 -11.173 -3.664 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.889 -10.088 -3.661 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.923 -12.365 -1.664 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.555 -12.734 -3.337 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.981 -10.674 -1.741 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.841 -11.274 -4.855 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.345 -12.213 -4.899 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.296 -12.751 -1.443 1.00 0.00 H new ATOM 0 HH22 ARG A 43 0.523 -13.044 -2.981 1.00 0.00 H new ATOM 667 N TYR A 44 -7.140 -7.501 -3.431 1.00 0.00 N ATOM 668 CA TYR A 44 -8.297 -7.448 -4.368 1.00 0.00 C ATOM 669 C TYR A 44 -7.815 -7.738 -5.791 1.00 0.00 C ATOM 670 O TYR A 44 -8.615 -7.605 -6.703 1.00 0.00 O ATOM 671 CB TYR A 44 -8.932 -6.058 -4.317 1.00 0.00 C ATOM 672 CG TYR A 44 -10.423 -6.193 -4.129 1.00 0.00 C ATOM 673 CD1 TYR A 44 -11.105 -7.271 -4.704 1.00 0.00 C ATOM 674 CD2 TYR A 44 -11.125 -5.238 -3.385 1.00 0.00 C ATOM 675 CE1 TYR A 44 -12.490 -7.396 -4.532 1.00 0.00 C ATOM 676 CE2 TYR A 44 -12.509 -5.363 -3.212 1.00 0.00 C ATOM 677 CZ TYR A 44 -13.192 -6.442 -3.787 1.00 0.00 C ATOM 678 OH TYR A 44 -14.556 -6.565 -3.616 1.00 0.00 O ATOM 679 OXT TYR A 44 -6.658 -8.086 -5.942 1.00 0.00 O ATOM 0 H TYR A 44 -6.854 -6.602 -3.043 1.00 0.00 H new ATOM 0 HA TYR A 44 -9.035 -8.195 -4.076 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -8.502 -5.480 -3.499 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.718 -5.515 -5.238 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -10.564 -8.007 -5.280 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -10.599 -4.404 -2.944 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -13.016 -8.229 -4.975 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -13.050 -4.627 -2.635 1.00 0.00 H new ATOM 0 HH TYR A 44 -14.886 -5.819 -3.072 1.00 0.00 H new