USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=10 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= 0.0956 X(o=0.096,f=-0.14) USER MOD Single : A 7 GLN : amide:sc= -1.9 X(o=-1.9,f=-2) USER MOD Single : A 10 ASN : amide:sc= -0.982 K(o=-0.98,f=-5.9!) USER MOD Single : A 15 SER OG : rot -160:sc= -1.54 USER MOD Single : A 16 TYR OH : rot 150:sc= 0 USER MOD Single : A 20 THR OG1 : rot 120:sc= -0.444 USER MOD Single : A 28 THR OG1 : rot -64:sc= -0.251 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= -1.6! USER MOD Single : A 36 SER OG : rot 38:sc= -0.163 USER MOD Single : A 37 THR OG1 : rot 54:sc= 0.203 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.154 K(o=-0.15,f=-2.5!) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 10.484 -7.581 -0.797 1.00 0.00 N ATOM 36 CA ARG A 3 10.200 -6.860 0.474 1.00 0.00 C ATOM 37 C ARG A 3 8.955 -5.986 0.307 1.00 0.00 C ATOM 38 O ARG A 3 8.915 -4.856 0.750 1.00 0.00 O ATOM 39 CB ARG A 3 11.396 -5.978 0.838 1.00 0.00 C ATOM 40 CG ARG A 3 12.145 -6.597 2.019 1.00 0.00 C ATOM 41 CD ARG A 3 13.511 -7.097 1.554 1.00 0.00 C ATOM 42 NE ARG A 3 14.550 -6.693 2.542 1.00 0.00 N ATOM 43 CZ ARG A 3 15.774 -7.132 2.417 1.00 0.00 C ATOM 44 NH1 ARG A 3 16.591 -6.558 1.578 1.00 0.00 N ATOM 45 NH2 ARG A 3 16.179 -8.146 3.132 1.00 0.00 N ATOM 0 HA ARG A 3 10.026 -7.586 1.268 1.00 0.00 H new ATOM 0 HB2 ARG A 3 12.063 -5.880 -0.018 1.00 0.00 H new ATOM 0 HB3 ARG A 3 11.057 -4.974 1.094 1.00 0.00 H new ATOM 0 HG2 ARG A 3 12.267 -5.859 2.812 1.00 0.00 H new ATOM 0 HG3 ARG A 3 11.568 -7.422 2.437 1.00 0.00 H new ATOM 0 HD2 ARG A 3 13.497 -8.182 1.448 1.00 0.00 H new ATOM 0 HD3 ARG A 3 13.747 -6.684 0.573 1.00 0.00 H new ATOM 0 HE ARG A 3 14.306 -6.074 3.315 1.00 0.00 H new ATOM 0 HH11 ARG A 3 16.274 -5.766 1.019 1.00 0.00 H new ATOM 0 HH12 ARG A 3 17.547 -6.901 1.481 1.00 0.00 H new ATOM 0 HH21 ARG A 3 15.540 -8.595 3.788 1.00 0.00 H new ATOM 0 HH22 ARG A 3 17.135 -8.489 3.035 1.00 0.00 H new ATOM 59 N CYS A 4 7.938 -6.503 -0.327 1.00 0.00 N ATOM 60 CA CYS A 4 6.697 -5.700 -0.514 1.00 0.00 C ATOM 61 C CYS A 4 5.801 -5.860 0.717 1.00 0.00 C ATOM 62 O CYS A 4 5.780 -6.895 1.351 1.00 0.00 O ATOM 63 CB CYS A 4 5.953 -6.187 -1.760 1.00 0.00 C ATOM 64 SG CYS A 4 5.738 -7.981 -1.675 1.00 0.00 S ATOM 0 H CYS A 4 7.913 -7.443 -0.722 1.00 0.00 H new ATOM 0 HA CYS A 4 6.957 -4.649 -0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.982 -5.697 -1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.511 -5.919 -2.657 1.00 0.00 H new ATOM 69 N GLN A 5 5.066 -4.840 1.063 1.00 0.00 N ATOM 70 CA GLN A 5 4.175 -4.926 2.255 1.00 0.00 C ATOM 71 C GLN A 5 3.339 -6.206 2.188 1.00 0.00 C ATOM 72 O GLN A 5 3.074 -6.731 1.123 1.00 0.00 O ATOM 73 CB GLN A 5 3.243 -3.714 2.282 1.00 0.00 C ATOM 74 CG GLN A 5 4.045 -2.446 1.986 1.00 0.00 C ATOM 75 CD GLN A 5 3.695 -1.367 3.012 1.00 0.00 C ATOM 76 OE1 GLN A 5 3.831 -1.578 4.201 1.00 0.00 O ATOM 77 NE2 GLN A 5 3.247 -0.213 2.602 1.00 0.00 N ATOM 0 H GLN A 5 5.044 -3.947 0.570 1.00 0.00 H new ATOM 0 HA GLN A 5 4.785 -4.941 3.158 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.450 -3.836 1.544 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.762 -3.633 3.257 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.113 -2.662 2.021 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.824 -2.090 0.980 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.133 -0.036 1.604 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.011 0.512 3.279 1.00 0.00 H new ATOM 86 N LEU A 6 2.918 -6.707 3.316 1.00 0.00 N ATOM 87 CA LEU A 6 2.093 -7.950 3.319 1.00 0.00 C ATOM 88 C LEU A 6 0.636 -7.594 3.017 1.00 0.00 C ATOM 89 O LEU A 6 0.317 -6.462 2.710 1.00 0.00 O ATOM 90 CB LEU A 6 2.180 -8.617 4.696 1.00 0.00 C ATOM 91 CG LEU A 6 3.241 -9.718 4.664 1.00 0.00 C ATOM 92 CD1 LEU A 6 3.353 -10.361 6.047 1.00 0.00 C ATOM 93 CD2 LEU A 6 2.843 -10.781 3.640 1.00 0.00 C ATOM 0 H LEU A 6 3.109 -6.310 4.236 1.00 0.00 H new ATOM 0 HA LEU A 6 2.466 -8.636 2.558 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.432 -7.877 5.455 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.212 -9.038 4.970 1.00 0.00 H new ATOM 0 HG LEU A 6 4.202 -9.286 4.385 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.109 -11.146 6.023 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.638 -9.604 6.778 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.392 -10.792 6.327 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.599 -11.566 3.617 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.881 -11.212 3.918 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.764 -10.324 2.653 1.00 0.00 H new ATOM 105 N GLN A 7 -0.249 -8.548 3.102 1.00 0.00 N ATOM 106 CA GLN A 7 -1.684 -8.260 2.819 1.00 0.00 C ATOM 107 C GLN A 7 -2.337 -7.651 4.061 1.00 0.00 C ATOM 108 O GLN A 7 -2.061 -8.050 5.178 1.00 0.00 O ATOM 109 CB GLN A 7 -2.402 -9.561 2.450 1.00 0.00 C ATOM 110 CG GLN A 7 -3.868 -9.263 2.132 1.00 0.00 C ATOM 111 CD GLN A 7 -4.702 -9.386 3.407 1.00 0.00 C ATOM 112 OE1 GLN A 7 -5.462 -8.496 3.739 1.00 0.00 O ATOM 113 NE2 GLN A 7 -4.594 -10.460 4.141 1.00 0.00 N ATOM 0 H GLN A 7 -0.041 -9.514 3.355 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.757 -7.557 1.989 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.919 -10.024 1.589 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.335 -10.272 3.274 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.964 -8.260 1.717 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.235 -9.957 1.376 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.957 -11.206 3.862 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.147 -10.553 4.993 1.00 0.00 H new ATOM 122 N GLY A 8 -3.200 -6.689 3.880 1.00 0.00 N ATOM 123 CA GLY A 8 -3.869 -6.058 5.053 1.00 0.00 C ATOM 124 C GLY A 8 -2.836 -5.289 5.877 1.00 0.00 C ATOM 125 O GLY A 8 -2.419 -5.724 6.930 1.00 0.00 O ATOM 0 H GLY A 8 -3.471 -6.313 2.971 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.656 -5.384 4.717 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.345 -6.822 5.668 1.00 0.00 H new ATOM 129 N PHE A 9 -2.419 -4.144 5.406 1.00 0.00 N ATOM 130 CA PHE A 9 -1.412 -3.351 6.165 1.00 0.00 C ATOM 131 C PHE A 9 -1.554 -1.870 5.811 1.00 0.00 C ATOM 132 O PHE A 9 -2.480 -1.469 5.137 1.00 0.00 O ATOM 133 CB PHE A 9 -0.004 -3.830 5.806 1.00 0.00 C ATOM 134 CG PHE A 9 0.461 -4.835 6.831 1.00 0.00 C ATOM 135 CD1 PHE A 9 0.981 -4.396 8.054 1.00 0.00 C ATOM 136 CD2 PHE A 9 0.371 -6.207 6.560 1.00 0.00 C ATOM 137 CE1 PHE A 9 1.409 -5.329 9.007 1.00 0.00 C ATOM 138 CE2 PHE A 9 0.800 -7.138 7.513 1.00 0.00 C ATOM 139 CZ PHE A 9 1.319 -6.698 8.736 1.00 0.00 C ATOM 0 H PHE A 9 -2.732 -3.725 4.530 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.578 -3.486 7.234 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.003 -4.280 4.813 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.682 -2.984 5.773 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.052 -3.339 8.263 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.029 -6.546 5.616 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.809 -4.991 9.952 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.731 -8.195 7.305 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.650 -7.416 9.471 1.00 0.00 H new ATOM 149 N ASN A 10 -0.642 -1.055 6.264 1.00 0.00 N ATOM 150 CA ASN A 10 -0.722 0.400 5.958 1.00 0.00 C ATOM 151 C ASN A 10 -0.069 0.676 4.603 1.00 0.00 C ATOM 152 O ASN A 10 1.139 0.717 4.479 1.00 0.00 O ATOM 153 CB ASN A 10 0.005 1.192 7.048 1.00 0.00 C ATOM 154 CG ASN A 10 -0.598 0.849 8.411 1.00 0.00 C ATOM 155 OD1 ASN A 10 -1.270 -0.153 8.557 1.00 0.00 O ATOM 156 ND2 ASN A 10 -0.385 1.644 9.424 1.00 0.00 N ATOM 0 H ASN A 10 0.156 -1.335 6.834 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.768 0.706 5.924 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.069 0.954 7.038 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.084 2.261 6.857 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.782 1.424 10.337 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.179 2.485 9.302 1.00 0.00 H new ATOM 163 N CYS A 11 -0.860 0.867 3.582 1.00 0.00 N ATOM 164 CA CYS A 11 -0.287 1.142 2.234 1.00 0.00 C ATOM 165 C CYS A 11 -0.089 2.649 2.061 1.00 0.00 C ATOM 166 O CYS A 11 -0.765 3.449 2.679 1.00 0.00 O ATOM 167 CB CYS A 11 -1.248 0.630 1.160 1.00 0.00 C ATOM 168 SG CYS A 11 -0.592 1.036 -0.479 1.00 0.00 S ATOM 0 H CYS A 11 -1.879 0.844 3.624 1.00 0.00 H new ATOM 0 HA CYS A 11 0.673 0.636 2.137 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.376 -0.448 1.255 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.232 1.081 1.292 1.00 0.00 H new ATOM 173 N VAL A 12 0.834 3.044 1.230 1.00 0.00 N ATOM 174 CA VAL A 12 1.075 4.499 1.020 1.00 0.00 C ATOM 175 C VAL A 12 0.313 4.969 -0.222 1.00 0.00 C ATOM 176 O VAL A 12 0.216 4.262 -1.205 1.00 0.00 O ATOM 177 CB VAL A 12 2.572 4.746 0.825 1.00 0.00 C ATOM 178 CG1 VAL A 12 3.005 4.217 -0.543 1.00 0.00 C ATOM 179 CG2 VAL A 12 2.852 6.251 0.900 1.00 0.00 C ATOM 0 H VAL A 12 1.433 2.422 0.687 1.00 0.00 H new ATOM 0 HA VAL A 12 0.727 5.054 1.891 1.00 0.00 H new ATOM 0 HB VAL A 12 3.130 4.230 1.606 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.072 4.394 -0.680 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.804 3.147 -0.600 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.448 4.733 -1.325 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.918 6.430 0.761 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.293 6.765 0.118 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.544 6.630 1.874 1.00 0.00 H new ATOM 189 N VAL A 13 -0.225 6.156 -0.186 1.00 0.00 N ATOM 190 CA VAL A 13 -0.979 6.666 -1.364 1.00 0.00 C ATOM 191 C VAL A 13 -0.370 7.992 -1.827 1.00 0.00 C ATOM 192 O VAL A 13 -0.901 8.661 -2.692 1.00 0.00 O ATOM 193 CB VAL A 13 -2.442 6.888 -0.974 1.00 0.00 C ATOM 194 CG1 VAL A 13 -3.041 5.572 -0.476 1.00 0.00 C ATOM 195 CG2 VAL A 13 -2.517 7.935 0.137 1.00 0.00 C ATOM 0 H VAL A 13 -0.175 6.794 0.608 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.923 5.938 -2.173 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.002 7.237 -1.841 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.083 5.729 -0.198 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.985 4.824 -1.267 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.482 5.224 0.393 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.558 8.095 0.417 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.958 7.585 1.005 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.088 8.873 -0.217 1.00 0.00 H new ATOM 205 N ARG A 14 0.741 8.375 -1.260 1.00 0.00 N ATOM 206 CA ARG A 14 1.385 9.655 -1.670 1.00 0.00 C ATOM 207 C ARG A 14 2.698 9.355 -2.392 1.00 0.00 C ATOM 208 O ARG A 14 3.674 10.067 -2.249 1.00 0.00 O ATOM 209 CB ARG A 14 1.670 10.503 -0.429 1.00 0.00 C ATOM 210 CG ARG A 14 2.796 9.860 0.383 1.00 0.00 C ATOM 211 CD ARG A 14 2.390 9.797 1.854 1.00 0.00 C ATOM 212 NE ARG A 14 3.604 9.914 2.710 1.00 0.00 N ATOM 213 CZ ARG A 14 3.761 10.957 3.479 1.00 0.00 C ATOM 214 NH1 ARG A 14 4.088 12.108 2.959 1.00 0.00 N ATOM 215 NH2 ARG A 14 3.590 10.846 4.767 1.00 0.00 N ATOM 0 H ARG A 14 1.231 7.857 -0.530 1.00 0.00 H new ATOM 0 HA ARG A 14 0.718 10.200 -2.338 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.952 11.514 -0.724 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.770 10.588 0.181 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.002 8.857 0.008 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.714 10.437 0.272 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.691 10.601 2.084 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.876 8.858 2.060 1.00 0.00 H new ATOM 0 HE ARG A 14 4.312 9.180 2.695 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.221 12.193 1.951 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.211 12.923 3.560 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.334 9.945 5.172 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.712 11.660 5.370 1.00 0.00 H new ATOM 229 N SER A 15 2.735 8.308 -3.168 1.00 0.00 N ATOM 230 CA SER A 15 3.987 7.962 -3.898 1.00 0.00 C ATOM 231 C SER A 15 3.952 8.578 -5.297 1.00 0.00 C ATOM 232 O SER A 15 3.377 8.029 -6.214 1.00 0.00 O ATOM 233 CB SER A 15 4.108 6.442 -4.012 1.00 0.00 C ATOM 234 OG SER A 15 5.338 6.116 -4.647 1.00 0.00 O ATOM 0 H SER A 15 1.951 7.676 -3.329 1.00 0.00 H new ATOM 0 HA SER A 15 4.845 8.355 -3.352 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.064 5.987 -3.023 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.272 6.041 -4.585 1.00 0.00 H new ATOM 0 HG SER A 15 5.289 5.206 -5.007 1.00 0.00 H new ATOM 240 N TYR A 16 4.566 9.718 -5.468 1.00 0.00 N ATOM 241 CA TYR A 16 4.572 10.369 -6.808 1.00 0.00 C ATOM 242 C TYR A 16 6.010 10.721 -7.195 1.00 0.00 C ATOM 243 O TYR A 16 6.429 11.858 -7.103 1.00 0.00 O ATOM 244 CB TYR A 16 3.725 11.649 -6.774 1.00 0.00 C ATOM 245 CG TYR A 16 3.612 12.164 -5.356 1.00 0.00 C ATOM 246 CD1 TYR A 16 4.684 12.849 -4.772 1.00 0.00 C ATOM 247 CD2 TYR A 16 2.436 11.953 -4.626 1.00 0.00 C ATOM 248 CE1 TYR A 16 4.579 13.325 -3.458 1.00 0.00 C ATOM 249 CE2 TYR A 16 2.331 12.428 -3.315 1.00 0.00 C ATOM 250 CZ TYR A 16 3.402 13.115 -2.731 1.00 0.00 C ATOM 251 OH TYR A 16 3.299 13.583 -1.436 1.00 0.00 O ATOM 0 H TYR A 16 5.064 10.226 -4.737 1.00 0.00 H new ATOM 0 HA TYR A 16 4.151 9.681 -7.541 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.177 12.410 -7.410 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.732 11.447 -7.175 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.592 13.011 -5.334 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.609 11.423 -5.076 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.406 13.853 -3.007 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.423 12.265 -2.753 1.00 0.00 H new ATOM 0 HH TYR A 16 2.363 13.797 -1.239 1.00 0.00 H new ATOM 261 N GLY A 17 6.772 9.753 -7.622 1.00 0.00 N ATOM 262 CA GLY A 17 8.183 10.032 -8.011 1.00 0.00 C ATOM 263 C GLY A 17 9.095 9.831 -6.801 1.00 0.00 C ATOM 264 O GLY A 17 10.232 10.260 -6.786 1.00 0.00 O ATOM 0 H GLY A 17 6.479 8.781 -7.719 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.486 9.369 -8.822 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.274 11.053 -8.383 1.00 0.00 H new ATOM 268 N LEU A 18 8.604 9.179 -5.780 1.00 0.00 N ATOM 269 CA LEU A 18 9.439 8.951 -4.567 1.00 0.00 C ATOM 270 C LEU A 18 9.667 7.446 -4.382 1.00 0.00 C ATOM 271 O LEU A 18 8.862 6.643 -4.807 1.00 0.00 O ATOM 272 CB LEU A 18 8.721 9.511 -3.338 1.00 0.00 C ATOM 273 CG LEU A 18 8.903 11.029 -3.289 1.00 0.00 C ATOM 274 CD1 LEU A 18 7.764 11.705 -4.056 1.00 0.00 C ATOM 275 CD2 LEU A 18 8.883 11.496 -1.832 1.00 0.00 C ATOM 0 H LEU A 18 7.660 8.795 -5.735 1.00 0.00 H new ATOM 0 HA LEU A 18 10.398 9.454 -4.687 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.661 9.262 -3.378 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.121 9.057 -2.431 1.00 0.00 H new ATOM 0 HG LEU A 18 9.856 11.296 -3.745 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.894 12.787 -4.021 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.776 11.371 -5.094 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.810 11.439 -3.600 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.013 12.578 -1.795 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.929 11.229 -1.377 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.693 11.014 -1.284 1.00 0.00 H new ATOM 287 N PRO A 19 10.764 7.115 -3.748 1.00 0.00 N ATOM 288 CA PRO A 19 11.135 5.713 -3.485 1.00 0.00 C ATOM 289 C PRO A 19 10.331 5.162 -2.304 1.00 0.00 C ATOM 290 O PRO A 19 10.509 5.573 -1.174 1.00 0.00 O ATOM 291 CB PRO A 19 12.624 5.797 -3.139 1.00 0.00 C ATOM 292 CG PRO A 19 12.883 7.249 -2.672 1.00 0.00 C ATOM 293 CD PRO A 19 11.735 8.104 -3.238 1.00 0.00 C ATOM 0 HA PRO A 19 10.934 5.049 -4.326 1.00 0.00 H new ATOM 0 HB2 PRO A 19 12.881 5.085 -2.355 1.00 0.00 H new ATOM 0 HB3 PRO A 19 13.238 5.552 -4.005 1.00 0.00 H new ATOM 0 HG2 PRO A 19 12.909 7.307 -1.584 1.00 0.00 H new ATOM 0 HG3 PRO A 19 13.847 7.606 -3.034 1.00 0.00 H new ATOM 0 HD2 PRO A 19 11.292 8.736 -2.468 1.00 0.00 H new ATOM 0 HD3 PRO A 19 12.084 8.765 -4.031 1.00 0.00 H new ATOM 301 N THR A 20 9.447 4.236 -2.555 1.00 0.00 N ATOM 302 CA THR A 20 8.634 3.661 -1.447 1.00 0.00 C ATOM 303 C THR A 20 8.308 2.199 -1.758 1.00 0.00 C ATOM 304 O THR A 20 8.406 1.757 -2.884 1.00 0.00 O ATOM 305 CB THR A 20 7.332 4.455 -1.305 1.00 0.00 C ATOM 306 OG1 THR A 20 6.363 3.658 -0.639 1.00 0.00 O ATOM 307 CG2 THR A 20 6.813 4.841 -2.693 1.00 0.00 C ATOM 0 H THR A 20 9.253 3.853 -3.480 1.00 0.00 H new ATOM 0 HA THR A 20 9.198 3.717 -0.516 1.00 0.00 H new ATOM 0 HB THR A 20 7.519 5.359 -0.726 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.086 4.103 0.189 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.886 5.406 -2.591 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.557 5.453 -3.202 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.625 3.939 -3.275 1.00 0.00 H new ATOM 315 N ILE A 21 7.919 1.447 -0.764 1.00 0.00 N ATOM 316 CA ILE A 21 7.586 0.016 -1.000 1.00 0.00 C ATOM 317 C ILE A 21 6.076 -0.187 -0.840 1.00 0.00 C ATOM 318 O ILE A 21 5.590 -0.351 0.262 1.00 0.00 O ATOM 319 CB ILE A 21 8.326 -0.850 0.019 1.00 0.00 C ATOM 320 CG1 ILE A 21 9.781 -0.383 0.126 1.00 0.00 C ATOM 321 CG2 ILE A 21 8.294 -2.309 -0.433 1.00 0.00 C ATOM 322 CD1 ILE A 21 10.510 -0.679 -1.184 1.00 0.00 C ATOM 0 H ILE A 21 7.818 1.763 0.200 1.00 0.00 H new ATOM 0 HA ILE A 21 7.887 -0.269 -2.008 1.00 0.00 H new ATOM 0 HB ILE A 21 7.842 -0.759 0.991 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.816 0.685 0.341 1.00 0.00 H new ATOM 0 HG13 ILE A 21 10.277 -0.891 0.953 1.00 0.00 H new ATOM 0 HG21 ILE A 21 8.822 -2.927 0.294 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.259 -2.643 -0.510 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.778 -2.399 -1.405 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.545 -0.347 -1.107 1.00 0.00 H new ATOM 0 HD12 ILE A 21 10.487 -1.751 -1.379 1.00 0.00 H new ATOM 0 HD13 ILE A 21 10.019 -0.151 -2.001 1.00 0.00 H new ATOM 334 N PRO A 22 5.376 -0.171 -1.947 1.00 0.00 N ATOM 335 CA PRO A 22 3.915 -0.352 -1.962 1.00 0.00 C ATOM 336 C PRO A 22 3.562 -1.832 -1.774 1.00 0.00 C ATOM 337 O PRO A 22 4.377 -2.620 -1.337 1.00 0.00 O ATOM 338 CB PRO A 22 3.505 0.141 -3.353 1.00 0.00 C ATOM 339 CG PRO A 22 4.768 0.045 -4.240 1.00 0.00 C ATOM 340 CD PRO A 22 5.977 0.027 -3.284 1.00 0.00 C ATOM 0 HA PRO A 22 3.405 0.185 -1.162 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.698 -0.469 -3.759 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.138 1.167 -3.309 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.744 -0.857 -4.852 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.827 0.892 -4.923 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.670 -0.777 -3.533 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.539 0.960 -3.334 1.00 0.00 H new ATOM 348 N CYS A 23 2.357 -2.214 -2.095 1.00 0.00 N ATOM 349 CA CYS A 23 1.961 -3.639 -1.928 1.00 0.00 C ATOM 350 C CYS A 23 2.625 -4.484 -3.016 1.00 0.00 C ATOM 351 O CYS A 23 3.297 -3.971 -3.890 1.00 0.00 O ATOM 352 CB CYS A 23 0.441 -3.761 -2.040 1.00 0.00 C ATOM 353 SG CYS A 23 -0.259 -4.081 -0.401 1.00 0.00 S ATOM 0 H CYS A 23 1.631 -1.601 -2.465 1.00 0.00 H new ATOM 0 HA CYS A 23 2.282 -3.994 -0.949 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.021 -2.844 -2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.179 -4.569 -2.723 1.00 0.00 H new ATOM 358 N CYS A 24 2.443 -5.775 -2.973 1.00 0.00 N ATOM 359 CA CYS A 24 3.066 -6.649 -4.006 1.00 0.00 C ATOM 360 C CYS A 24 2.150 -6.728 -5.228 1.00 0.00 C ATOM 361 O CYS A 24 1.059 -6.190 -5.234 1.00 0.00 O ATOM 362 CB CYS A 24 3.273 -8.053 -3.432 1.00 0.00 C ATOM 363 SG CYS A 24 5.031 -8.479 -3.502 1.00 0.00 S ATOM 0 H CYS A 24 1.890 -6.262 -2.268 1.00 0.00 H new ATOM 0 HA CYS A 24 4.029 -6.232 -4.300 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.919 -8.092 -2.402 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.689 -8.779 -3.998 1.00 0.00 H new ATOM 368 N ARG A 25 2.582 -7.393 -6.263 1.00 0.00 N ATOM 369 CA ARG A 25 1.735 -7.504 -7.485 1.00 0.00 C ATOM 370 C ARG A 25 0.518 -8.381 -7.189 1.00 0.00 C ATOM 371 O ARG A 25 0.630 -9.440 -6.603 1.00 0.00 O ATOM 372 CB ARG A 25 2.554 -8.132 -8.614 1.00 0.00 C ATOM 373 CG ARG A 25 1.707 -8.175 -9.889 1.00 0.00 C ATOM 374 CD ARG A 25 2.589 -7.856 -11.099 1.00 0.00 C ATOM 375 NE ARG A 25 1.816 -8.090 -12.350 1.00 0.00 N ATOM 376 CZ ARG A 25 2.395 -7.953 -13.511 1.00 0.00 C ATOM 377 NH1 ARG A 25 3.473 -7.226 -13.622 1.00 0.00 N ATOM 378 NH2 ARG A 25 1.896 -8.542 -14.563 1.00 0.00 N ATOM 0 H ARG A 25 3.485 -7.865 -6.316 1.00 0.00 H new ATOM 0 HA ARG A 25 1.399 -6.511 -7.785 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.462 -7.553 -8.786 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.866 -9.139 -8.336 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.255 -9.160 -10.005 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.891 -7.456 -9.821 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.925 -6.820 -11.055 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.481 -8.482 -11.087 1.00 0.00 H new ATOM 0 HE ARG A 25 0.833 -8.358 -12.299 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.864 -6.764 -12.801 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.925 -7.119 -14.530 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.053 -9.110 -14.478 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.349 -8.435 -15.471 1.00 0.00 H new ATOM 392 N GLY A 26 -0.647 -7.952 -7.595 1.00 0.00 N ATOM 393 CA GLY A 26 -1.870 -8.765 -7.339 1.00 0.00 C ATOM 394 C GLY A 26 -2.669 -8.148 -6.189 1.00 0.00 C ATOM 395 O GLY A 26 -3.772 -8.564 -5.895 1.00 0.00 O ATOM 0 H GLY A 26 -0.804 -7.075 -8.092 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.484 -8.809 -8.239 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.592 -9.790 -7.093 1.00 0.00 H new ATOM 399 N LEU A 27 -2.121 -7.164 -5.533 1.00 0.00 N ATOM 400 CA LEU A 27 -2.852 -6.525 -4.402 1.00 0.00 C ATOM 401 C LEU A 27 -3.428 -5.184 -4.858 1.00 0.00 C ATOM 402 O LEU A 27 -3.256 -4.776 -5.990 1.00 0.00 O ATOM 403 CB LEU A 27 -1.889 -6.298 -3.234 1.00 0.00 C ATOM 404 CG LEU A 27 -1.184 -7.613 -2.889 1.00 0.00 C ATOM 405 CD1 LEU A 27 -0.475 -7.474 -1.543 1.00 0.00 C ATOM 406 CD2 LEU A 27 -2.217 -8.740 -2.806 1.00 0.00 C ATOM 0 H LEU A 27 -1.199 -6.774 -5.730 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.664 -7.177 -4.081 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.154 -5.537 -3.498 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.434 -5.927 -2.366 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.453 -7.846 -3.663 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.027 -8.410 -1.298 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.261 -6.672 -1.601 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.206 -7.241 -0.769 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.715 -9.676 -2.560 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.949 -8.507 -2.032 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.723 -8.841 -3.766 1.00 0.00 H new ATOM 418 N THR A 28 -4.113 -4.496 -3.987 1.00 0.00 N ATOM 419 CA THR A 28 -4.703 -3.183 -4.372 1.00 0.00 C ATOM 420 C THR A 28 -4.492 -2.174 -3.241 1.00 0.00 C ATOM 421 O THR A 28 -4.753 -2.456 -2.089 1.00 0.00 O ATOM 422 CB THR A 28 -6.200 -3.352 -4.627 1.00 0.00 C ATOM 423 OG1 THR A 28 -6.459 -4.688 -5.040 1.00 0.00 O ATOM 424 CG2 THR A 28 -6.648 -2.377 -5.718 1.00 0.00 C ATOM 0 H THR A 28 -4.290 -4.786 -3.025 1.00 0.00 H new ATOM 0 HA THR A 28 -4.217 -2.821 -5.278 1.00 0.00 H new ATOM 0 HB THR A 28 -6.753 -3.142 -3.711 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.011 -4.859 -5.895 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.716 -2.499 -5.899 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.449 -1.355 -5.397 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.099 -2.582 -6.637 1.00 0.00 H new ATOM 432 N CYS A 29 -4.024 -1.000 -3.561 1.00 0.00 N ATOM 433 CA CYS A 29 -3.803 0.027 -2.504 1.00 0.00 C ATOM 434 C CYS A 29 -4.982 0.997 -2.490 1.00 0.00 C ATOM 435 O CYS A 29 -5.514 1.358 -3.521 1.00 0.00 O ATOM 436 CB CYS A 29 -2.513 0.792 -2.802 1.00 0.00 C ATOM 437 SG CYS A 29 -2.145 1.912 -1.429 1.00 0.00 S ATOM 0 H CYS A 29 -3.785 -0.707 -4.508 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.719 -0.458 -1.531 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.689 0.094 -2.947 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.618 1.357 -3.728 1.00 0.00 H new ATOM 442 N ARG A 30 -5.401 1.425 -1.329 1.00 0.00 N ATOM 443 CA ARG A 30 -6.551 2.370 -1.258 1.00 0.00 C ATOM 444 C ARG A 30 -6.367 3.321 -0.074 1.00 0.00 C ATOM 445 O ARG A 30 -5.855 2.945 0.962 1.00 0.00 O ATOM 446 CB ARG A 30 -7.849 1.579 -1.082 1.00 0.00 C ATOM 447 CG ARG A 30 -9.043 2.536 -1.144 1.00 0.00 C ATOM 448 CD ARG A 30 -10.137 1.933 -2.026 1.00 0.00 C ATOM 449 NE ARG A 30 -10.837 3.022 -2.764 1.00 0.00 N ATOM 450 CZ ARG A 30 -11.524 3.918 -2.109 1.00 0.00 C ATOM 451 NH1 ARG A 30 -12.547 3.554 -1.385 1.00 0.00 N ATOM 452 NH2 ARG A 30 -11.186 5.176 -2.178 1.00 0.00 N ATOM 0 H ARG A 30 -4.998 1.162 -0.430 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.599 2.950 -2.180 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.935 0.822 -1.862 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.840 1.053 -0.127 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.429 2.718 -0.141 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.729 3.500 -1.544 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.702 1.224 -2.730 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.848 1.379 -1.414 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.779 3.067 -3.781 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.809 2.570 -1.331 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.084 4.254 -0.873 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.386 5.459 -2.743 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.722 5.877 -1.667 1.00 0.00 H new ATOM 466 N SER A 31 -6.783 4.547 -0.221 1.00 0.00 N ATOM 467 CA SER A 31 -6.638 5.524 0.894 1.00 0.00 C ATOM 468 C SER A 31 -7.954 5.605 1.671 1.00 0.00 C ATOM 469 O SER A 31 -9.014 5.331 1.144 1.00 0.00 O ATOM 470 CB SER A 31 -6.298 6.901 0.321 1.00 0.00 C ATOM 471 OG SER A 31 -7.491 7.663 0.191 1.00 0.00 O ATOM 0 H SER A 31 -7.218 4.916 -1.067 1.00 0.00 H new ATOM 0 HA SER A 31 -5.840 5.201 1.562 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.593 7.416 0.974 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.813 6.794 -0.649 1.00 0.00 H new ATOM 0 HG SER A 31 -7.277 8.547 -0.175 1.00 0.00 H new ATOM 477 N TYR A 32 -7.899 5.982 2.921 1.00 0.00 N ATOM 478 CA TYR A 32 -9.151 6.077 3.723 1.00 0.00 C ATOM 479 C TYR A 32 -10.076 7.125 3.098 1.00 0.00 C ATOM 480 O TYR A 32 -11.105 6.806 2.537 1.00 0.00 O ATOM 481 CB TYR A 32 -8.810 6.497 5.156 1.00 0.00 C ATOM 482 CG TYR A 32 -8.106 5.365 5.866 1.00 0.00 C ATOM 483 CD1 TYR A 32 -8.636 4.070 5.826 1.00 0.00 C ATOM 484 CD2 TYR A 32 -6.921 5.613 6.572 1.00 0.00 C ATOM 485 CE1 TYR A 32 -7.982 3.023 6.489 1.00 0.00 C ATOM 486 CE2 TYR A 32 -6.268 4.566 7.235 1.00 0.00 C ATOM 487 CZ TYR A 32 -6.797 3.273 7.193 1.00 0.00 C ATOM 488 OH TYR A 32 -6.155 2.241 7.847 1.00 0.00 O ATOM 0 H TYR A 32 -7.043 6.227 3.419 1.00 0.00 H new ATOM 0 HA TYR A 32 -9.648 5.107 3.735 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -8.174 7.382 5.144 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -9.720 6.765 5.693 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.550 3.878 5.284 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.511 6.612 6.605 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -8.391 2.024 6.457 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.355 4.758 7.779 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.348 2.583 8.285 1.00 0.00 H new ATOM 498 N PHE A 33 -9.714 8.375 3.193 1.00 0.00 N ATOM 499 CA PHE A 33 -10.563 9.450 2.610 1.00 0.00 C ATOM 500 C PHE A 33 -10.148 10.802 3.201 1.00 0.00 C ATOM 501 O PHE A 33 -9.857 11.731 2.471 1.00 0.00 O ATOM 502 CB PHE A 33 -12.036 9.181 2.933 1.00 0.00 C ATOM 503 CG PHE A 33 -12.797 8.907 1.657 1.00 0.00 C ATOM 504 CD1 PHE A 33 -12.721 9.807 0.586 1.00 0.00 C ATOM 505 CD2 PHE A 33 -13.578 7.749 1.543 1.00 0.00 C ATOM 506 CE1 PHE A 33 -13.429 9.553 -0.594 1.00 0.00 C ATOM 507 CE2 PHE A 33 -14.284 7.496 0.362 1.00 0.00 C ATOM 508 CZ PHE A 33 -14.208 8.397 -0.708 1.00 0.00 C ATOM 0 H PHE A 33 -8.862 8.699 3.652 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.431 9.467 1.528 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -12.120 8.329 3.608 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -12.468 10.039 3.448 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -12.116 10.697 0.671 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -13.635 7.052 2.366 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -13.374 10.250 -1.417 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -14.888 6.605 0.275 1.00 0.00 H new ATOM 0 HZ PHE A 33 -14.751 8.199 -1.621 1.00 0.00 H new ATOM 518 N PRO A 34 -10.129 10.872 4.510 1.00 0.00 N ATOM 519 CA PRO A 34 -9.749 12.100 5.231 1.00 0.00 C ATOM 520 C PRO A 34 -8.225 12.256 5.257 1.00 0.00 C ATOM 521 O PRO A 34 -7.564 11.829 6.184 1.00 0.00 O ATOM 522 CB PRO A 34 -10.294 11.869 6.643 1.00 0.00 C ATOM 523 CG PRO A 34 -10.442 10.339 6.810 1.00 0.00 C ATOM 524 CD PRO A 34 -10.488 9.740 5.391 1.00 0.00 C ATOM 0 HA PRO A 34 -10.140 13.006 4.769 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.616 12.278 7.392 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -11.254 12.369 6.775 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -9.606 9.929 7.376 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -11.350 10.096 7.362 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -9.786 8.913 5.284 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -11.478 9.350 5.155 1.00 0.00 H new ATOM 532 N GLY A 35 -7.662 12.864 4.248 1.00 0.00 N ATOM 533 CA GLY A 35 -6.184 13.049 4.218 1.00 0.00 C ATOM 534 C GLY A 35 -5.603 12.374 2.976 1.00 0.00 C ATOM 535 O GLY A 35 -4.674 12.863 2.367 1.00 0.00 O ATOM 0 H GLY A 35 -8.163 13.241 3.443 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.941 14.112 4.213 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.737 12.624 5.117 1.00 0.00 H new ATOM 539 N SER A 36 -6.149 11.253 2.594 1.00 0.00 N ATOM 540 CA SER A 36 -5.632 10.543 1.390 1.00 0.00 C ATOM 541 C SER A 36 -4.105 10.460 1.459 1.00 0.00 C ATOM 542 O SER A 36 -3.413 10.784 0.514 1.00 0.00 O ATOM 543 CB SER A 36 -6.043 11.310 0.131 1.00 0.00 C ATOM 544 OG SER A 36 -5.764 12.692 0.311 1.00 0.00 O ATOM 0 H SER A 36 -6.931 10.797 3.064 1.00 0.00 H new ATOM 0 HA SER A 36 -6.049 9.536 1.357 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.502 10.928 -0.735 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.105 11.164 -0.067 1.00 0.00 H new ATOM 0 HG SER A 36 -4.924 12.794 0.805 1.00 0.00 H new ATOM 550 N THR A 37 -3.575 10.028 2.570 1.00 0.00 N ATOM 551 CA THR A 37 -2.094 9.925 2.697 1.00 0.00 C ATOM 552 C THR A 37 -1.711 8.477 3.004 1.00 0.00 C ATOM 553 O THR A 37 -0.755 7.949 2.472 1.00 0.00 O ATOM 554 CB THR A 37 -1.610 10.833 3.830 1.00 0.00 C ATOM 555 OG1 THR A 37 -1.869 12.190 3.491 1.00 0.00 O ATOM 556 CG2 THR A 37 -0.110 10.634 4.042 1.00 0.00 C ATOM 0 H THR A 37 -4.103 9.742 3.395 1.00 0.00 H new ATOM 0 HA THR A 37 -1.627 10.236 1.762 1.00 0.00 H new ATOM 0 HB THR A 37 -2.139 10.581 4.749 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.818 12.297 3.270 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.232 11.282 4.849 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.086 9.594 4.303 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.423 10.884 3.125 1.00 0.00 H new ATOM 564 N TYR A 38 -2.453 7.835 3.861 1.00 0.00 N ATOM 565 CA TYR A 38 -2.140 6.422 4.210 1.00 0.00 C ATOM 566 C TYR A 38 -3.445 5.650 4.420 1.00 0.00 C ATOM 567 O TYR A 38 -4.209 5.943 5.319 1.00 0.00 O ATOM 568 CB TYR A 38 -1.311 6.382 5.495 1.00 0.00 C ATOM 569 CG TYR A 38 0.143 6.162 5.150 1.00 0.00 C ATOM 570 CD1 TYR A 38 0.637 4.862 4.992 1.00 0.00 C ATOM 571 CD2 TYR A 38 1.000 7.259 4.988 1.00 0.00 C ATOM 572 CE1 TYR A 38 1.984 4.658 4.672 1.00 0.00 C ATOM 573 CE2 TYR A 38 2.347 7.055 4.668 1.00 0.00 C ATOM 574 CZ TYR A 38 2.838 5.753 4.510 1.00 0.00 C ATOM 575 OH TYR A 38 4.165 5.553 4.193 1.00 0.00 O ATOM 0 H TYR A 38 -3.265 8.229 4.336 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.572 5.965 3.400 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.428 7.316 6.045 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.667 5.582 6.145 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -0.022 4.016 5.117 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.621 8.263 5.110 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.364 3.654 4.550 1.00 0.00 H new ATOM 0 HE2 TYR A 38 3.007 7.901 4.543 1.00 0.00 H new ATOM 0 HH TYR A 38 4.617 6.419 4.116 1.00 0.00 H new ATOM 585 N GLY A 39 -3.708 4.671 3.601 1.00 0.00 N ATOM 586 CA GLY A 39 -4.965 3.886 3.757 1.00 0.00 C ATOM 587 C GLY A 39 -4.628 2.448 4.148 1.00 0.00 C ATOM 588 O GLY A 39 -3.760 2.203 4.962 1.00 0.00 O ATOM 0 H GLY A 39 -3.107 4.380 2.830 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.598 4.342 4.519 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.530 3.897 2.825 1.00 0.00 H new ATOM 592 N ARG A 40 -5.308 1.494 3.573 1.00 0.00 N ATOM 593 CA ARG A 40 -5.028 0.072 3.911 1.00 0.00 C ATOM 594 C ARG A 40 -4.739 -0.710 2.630 1.00 0.00 C ATOM 595 O ARG A 40 -5.039 -0.266 1.538 1.00 0.00 O ATOM 596 CB ARG A 40 -6.244 -0.533 4.613 1.00 0.00 C ATOM 597 CG ARG A 40 -6.119 -0.333 6.123 1.00 0.00 C ATOM 598 CD ARG A 40 -7.201 -1.145 6.836 1.00 0.00 C ATOM 599 NE ARG A 40 -7.943 -0.262 7.778 1.00 0.00 N ATOM 600 CZ ARG A 40 -9.243 -0.343 7.861 1.00 0.00 C ATOM 601 NH1 ARG A 40 -9.955 -0.530 6.784 1.00 0.00 N ATOM 602 NH2 ARG A 40 -9.832 -0.237 9.022 1.00 0.00 N ATOM 0 H ARG A 40 -6.046 1.639 2.884 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.162 0.020 4.571 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -7.158 -0.063 4.249 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.318 -1.596 4.382 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.132 -0.647 6.462 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.220 0.724 6.370 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.887 -1.576 6.107 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.749 -1.976 7.378 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.435 0.406 8.358 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.496 -0.613 5.877 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.971 -0.593 6.849 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -9.276 -0.091 9.865 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -10.848 -0.300 9.086 1.00 0.00 H new ATOM 616 N CYS A 41 -4.163 -1.874 2.751 1.00 0.00 N ATOM 617 CA CYS A 41 -3.859 -2.688 1.540 1.00 0.00 C ATOM 618 C CYS A 41 -4.589 -4.030 1.635 1.00 0.00 C ATOM 619 O CYS A 41 -4.891 -4.509 2.711 1.00 0.00 O ATOM 620 CB CYS A 41 -2.350 -2.932 1.455 1.00 0.00 C ATOM 621 SG CYS A 41 -1.812 -2.799 -0.267 1.00 0.00 S ATOM 0 H CYS A 41 -3.889 -2.298 3.638 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.191 -2.155 0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.818 -2.206 2.070 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.108 -3.920 1.847 1.00 0.00 H new ATOM 626 N GLN A 42 -4.877 -4.642 0.518 1.00 0.00 N ATOM 627 CA GLN A 42 -5.590 -5.951 0.550 1.00 0.00 C ATOM 628 C GLN A 42 -5.258 -6.745 -0.715 1.00 0.00 C ATOM 629 O GLN A 42 -4.443 -6.340 -1.519 1.00 0.00 O ATOM 630 CB GLN A 42 -7.098 -5.707 0.614 1.00 0.00 C ATOM 631 CG GLN A 42 -7.494 -4.688 -0.456 1.00 0.00 C ATOM 632 CD GLN A 42 -8.992 -4.801 -0.744 1.00 0.00 C ATOM 633 OE1 GLN A 42 -9.611 -5.796 -0.425 1.00 0.00 O ATOM 634 NE2 GLN A 42 -9.606 -3.815 -1.339 1.00 0.00 N ATOM 0 H GLN A 42 -4.650 -4.293 -0.413 1.00 0.00 H new ATOM 0 HA GLN A 42 -5.273 -6.515 1.427 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -7.636 -6.642 0.458 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -7.377 -5.340 1.602 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -7.253 -3.680 -0.119 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -6.924 -4.864 -1.368 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -9.087 -2.979 -1.607 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -10.605 -3.881 -1.536 1.00 0.00 H new ATOM 643 N ARG A 43 -5.885 -7.876 -0.894 1.00 0.00 N ATOM 644 CA ARG A 43 -5.609 -8.699 -2.104 1.00 0.00 C ATOM 645 C ARG A 43 -6.930 -9.040 -2.799 1.00 0.00 C ATOM 646 O ARG A 43 -7.422 -10.147 -2.707 1.00 0.00 O ATOM 647 CB ARG A 43 -4.899 -9.991 -1.690 1.00 0.00 C ATOM 648 CG ARG A 43 -4.406 -10.727 -2.937 1.00 0.00 C ATOM 649 CD ARG A 43 -5.278 -11.960 -3.178 1.00 0.00 C ATOM 650 NE ARG A 43 -4.409 -13.127 -3.498 1.00 0.00 N ATOM 651 CZ ARG A 43 -4.689 -14.303 -3.006 1.00 0.00 C ATOM 652 NH1 ARG A 43 -5.118 -14.412 -1.779 1.00 0.00 N ATOM 653 NH2 ARG A 43 -4.541 -15.370 -3.743 1.00 0.00 N ATOM 0 H ARG A 43 -6.577 -8.265 -0.253 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.972 -8.139 -2.789 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.059 -9.762 -1.034 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.580 -10.627 -1.125 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.445 -10.065 -3.802 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.365 -11.024 -2.810 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.879 -12.172 -2.294 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.972 -11.774 -3.998 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.595 -13.007 -4.101 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.235 -13.578 -1.204 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.337 -15.331 -1.395 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.207 -15.284 -4.703 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.760 -16.289 -3.359 1.00 0.00 H new ATOM 667 N TYR A 44 -7.509 -8.096 -3.491 1.00 0.00 N ATOM 668 CA TYR A 44 -8.797 -8.365 -4.184 1.00 0.00 C ATOM 669 C TYR A 44 -8.710 -9.699 -4.934 1.00 0.00 C ATOM 670 O TYR A 44 -7.693 -9.936 -5.564 1.00 0.00 O ATOM 671 CB TYR A 44 -9.091 -7.231 -5.174 1.00 0.00 C ATOM 672 CG TYR A 44 -8.224 -7.381 -6.403 1.00 0.00 C ATOM 673 CD1 TYR A 44 -6.829 -7.391 -6.283 1.00 0.00 C ATOM 674 CD2 TYR A 44 -8.818 -7.512 -7.665 1.00 0.00 C ATOM 675 CE1 TYR A 44 -6.029 -7.530 -7.423 1.00 0.00 C ATOM 676 CE2 TYR A 44 -8.017 -7.651 -8.805 1.00 0.00 C ATOM 677 CZ TYR A 44 -6.623 -7.660 -8.683 1.00 0.00 C ATOM 678 OH TYR A 44 -5.835 -7.798 -9.807 1.00 0.00 O ATOM 679 OXT TYR A 44 -9.661 -10.459 -4.861 1.00 0.00 O ATOM 0 H TYR A 44 -7.144 -7.150 -3.605 1.00 0.00 H new ATOM 0 HA TYR A 44 -9.600 -8.420 -3.449 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -10.144 -7.248 -5.457 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.903 -6.267 -4.702 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -6.370 -7.291 -5.310 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -9.894 -7.506 -7.759 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.953 -7.537 -7.330 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -8.475 -7.751 -9.778 1.00 0.00 H new ATOM 0 HH TYR A 44 -6.406 -7.878 -10.599 1.00 0.00 H new