USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 305 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 71 ASN : amide:sc= -1.78! C(o=-6.9!,f=-12!) USER MOD Set 1.2: A 74 CYS SG : rot 125:sc= -0.247 USER MOD Set 1.3: A 86 ASN : amide:sc= -4.86! C(o=-6.9!,f=-8.8!) USER MOD Set 2.1: A 61 CYS SG : rot 131:sc= 0.594 USER MOD Set 2.2: A 66 CYS SG : rot -100:sc= -0.845 USER MOD Set 2.3: A 85 CYS SG : rot -167:sc= 0.708 USER MOD Set 2.4: A 88 CYS SG : rot -139:sc= -2.28 USER MOD Set 3.1: A 62 SER OG : rot 119:sc= 0.266 USER MOD Set 3.2: A 92 ASN : amide:sc= -0.558 X(o=-0.29,f=-0.26) USER MOD Single : A 64 THR OG1 : rot 180:sc= -0.245 USER MOD Single : A 65 THR OG1 : rot -140:sc= -0.322 USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ -150:sc= -0.504 (180deg=-1.62!) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN : amide:sc=-0.00512 K(o=-0.0051,f=-1) USER MOD Single : A 93 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 59 2.005 -4.889 -3.071 1.00 0.00 N ATOM 96 CA VAL A 59 1.201 -4.571 -1.898 1.00 0.00 C ATOM 97 C VAL A 59 -0.285 -4.754 -2.184 1.00 0.00 C ATOM 98 O VAL A 59 -0.943 -3.855 -2.709 1.00 0.00 O ATOM 99 CB VAL A 59 1.447 -3.126 -1.424 1.00 0.00 C ATOM 100 CG1 VAL A 59 0.524 -2.780 -0.265 1.00 0.00 C ATOM 101 CG2 VAL A 59 2.904 -2.935 -1.031 1.00 0.00 C ATOM 0 HA VAL A 59 1.504 -5.261 -1.110 1.00 0.00 H new ATOM 0 HB VAL A 59 1.225 -2.449 -2.249 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.712 -1.756 0.057 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.514 -2.875 -0.585 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.711 -3.461 0.565 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.060 -1.909 -0.699 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.155 -3.620 -0.222 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.542 -3.139 -1.891 1.00 0.00 H new ATOM 111 N LEU A 60 -0.809 -5.924 -1.835 1.00 0.00 N ATOM 112 CA LEU A 60 -2.219 -6.226 -2.053 1.00 0.00 C ATOM 113 C LEU A 60 -3.078 -5.663 -0.926 1.00 0.00 C ATOM 114 O LEU A 60 -2.565 -5.264 0.120 1.00 0.00 O ATOM 115 CB LEU A 60 -2.426 -7.738 -2.161 1.00 0.00 C ATOM 116 CG LEU A 60 -1.611 -8.452 -3.240 1.00 0.00 C ATOM 117 CD1 LEU A 60 -1.781 -9.959 -3.128 1.00 0.00 C ATOM 118 CD2 LEU A 60 -2.019 -7.969 -4.624 1.00 0.00 C ATOM 0 H LEU A 60 -0.279 -6.679 -1.400 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.525 -5.755 -2.987 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -2.187 -8.187 -1.197 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.483 -7.927 -2.348 1.00 0.00 H new ATOM 0 HG LEU A 60 -0.558 -8.214 -3.090 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.194 -10.450 -3.904 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -1.438 -10.292 -2.148 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.833 -10.217 -3.251 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.429 -8.488 -5.379 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.077 -8.177 -4.785 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -1.844 -6.896 -4.701 1.00 0.00 H new ATOM 130 N CYS A 61 -4.389 -5.636 -1.144 1.00 0.00 N ATOM 131 CA CYS A 61 -5.320 -5.124 -0.146 1.00 0.00 C ATOM 132 C CYS A 61 -5.538 -6.143 0.968 1.00 0.00 C ATOM 133 O CYS A 61 -5.422 -7.350 0.751 1.00 0.00 O ATOM 134 CB CYS A 61 -6.658 -4.772 -0.800 1.00 0.00 C ATOM 135 SG CYS A 61 -7.798 -3.855 0.286 1.00 0.00 S ATOM 0 H CYS A 61 -4.830 -5.963 -2.004 1.00 0.00 H new ATOM 0 HA CYS A 61 -4.888 -4.223 0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.468 -4.178 -1.694 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -7.144 -5.692 -1.126 1.00 0.00 H new ATOM 0 HG CYS A 61 -8.261 -2.818 -0.347 1.00 0.00 H new ATOM 140 N SER A 62 -5.856 -5.650 2.161 1.00 0.00 N ATOM 141 CA SER A 62 -6.087 -6.517 3.310 1.00 0.00 C ATOM 142 C SER A 62 -7.341 -7.363 3.109 1.00 0.00 C ATOM 143 O SER A 62 -7.292 -8.591 3.179 1.00 0.00 O ATOM 144 CB SER A 62 -6.220 -5.683 4.586 1.00 0.00 C ATOM 145 OG SER A 62 -4.989 -5.067 4.923 1.00 0.00 O ATOM 0 H SER A 62 -5.959 -4.654 2.357 1.00 0.00 H new ATOM 0 HA SER A 62 -5.231 -7.185 3.408 1.00 0.00 H new ATOM 0 HB2 SER A 62 -6.986 -4.920 4.447 1.00 0.00 H new ATOM 0 HB3 SER A 62 -6.549 -6.319 5.408 1.00 0.00 H new ATOM 0 HG SER A 62 -5.096 -4.093 4.909 1.00 0.00 H new ATOM 151 N ARG A 63 -8.463 -6.696 2.858 1.00 0.00 N ATOM 152 CA ARG A 63 -9.731 -7.385 2.648 1.00 0.00 C ATOM 153 C ARG A 63 -9.555 -8.569 1.702 1.00 0.00 C ATOM 154 O ARG A 63 -9.012 -8.427 0.606 1.00 0.00 O ATOM 155 CB ARG A 63 -10.773 -6.418 2.084 1.00 0.00 C ATOM 156 CG ARG A 63 -12.189 -6.970 2.105 1.00 0.00 C ATOM 157 CD ARG A 63 -13.221 -5.865 1.937 1.00 0.00 C ATOM 158 NE ARG A 63 -14.583 -6.389 1.898 1.00 0.00 N ATOM 159 CZ ARG A 63 -15.294 -6.668 2.985 1.00 0.00 C ATOM 160 NH1 ARG A 63 -14.774 -6.475 4.189 1.00 0.00 N ATOM 161 NH2 ARG A 63 -16.528 -7.143 2.868 1.00 0.00 N ATOM 0 H ARG A 63 -8.520 -5.680 2.795 1.00 0.00 H new ATOM 0 HA ARG A 63 -10.077 -7.760 3.611 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -10.745 -5.491 2.657 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -10.505 -6.166 1.058 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -12.307 -7.703 1.307 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -12.363 -7.492 3.046 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -13.129 -5.155 2.759 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -13.018 -5.316 1.018 1.00 0.00 H new ATOM 0 HE ARG A 63 -15.012 -6.550 0.987 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -13.826 -6.111 4.283 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -15.322 -6.690 5.022 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -16.931 -7.294 1.943 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -17.073 -7.357 3.703 1.00 0.00 H new ATOM 175 N THR A 64 -10.018 -9.738 2.134 1.00 0.00 N ATOM 176 CA THR A 64 -9.911 -10.947 1.327 1.00 0.00 C ATOM 177 C THR A 64 -10.665 -10.798 0.010 1.00 0.00 C ATOM 178 O THR A 64 -10.111 -11.033 -1.065 1.00 0.00 O ATOM 179 CB THR A 64 -10.456 -12.175 2.080 1.00 0.00 C ATOM 180 OG1 THR A 64 -11.848 -11.998 2.365 1.00 0.00 O ATOM 181 CG2 THR A 64 -9.692 -12.397 3.377 1.00 0.00 C ATOM 0 H THR A 64 -10.471 -9.873 3.038 1.00 0.00 H new ATOM 0 HA THR A 64 -8.851 -11.096 1.121 1.00 0.00 H new ATOM 0 HB THR A 64 -10.325 -13.051 1.444 1.00 0.00 H new ATOM 0 HG1 THR A 64 -12.187 -12.784 2.842 1.00 0.00 H new ATOM 0 HG21 THR A 64 -10.094 -13.270 3.892 1.00 0.00 H new ATOM 0 HG22 THR A 64 -8.638 -12.561 3.155 1.00 0.00 H new ATOM 0 HG23 THR A 64 -9.796 -11.520 4.015 1.00 0.00 H new ATOM 189 N THR A 65 -11.932 -10.405 0.100 1.00 0.00 N ATOM 190 CA THR A 65 -12.762 -10.225 -1.085 1.00 0.00 C ATOM 191 C THR A 65 -12.163 -9.182 -2.022 1.00 0.00 C ATOM 192 O THR A 65 -12.237 -9.316 -3.244 1.00 0.00 O ATOM 193 CB THR A 65 -14.193 -9.798 -0.708 1.00 0.00 C ATOM 194 OG1 THR A 65 -14.156 -8.611 0.092 1.00 0.00 O ATOM 195 CG2 THR A 65 -14.906 -10.906 0.052 1.00 0.00 C ATOM 0 H THR A 65 -12.406 -10.205 0.981 1.00 0.00 H new ATOM 0 HA THR A 65 -12.800 -11.188 -1.594 1.00 0.00 H new ATOM 0 HB THR A 65 -14.743 -9.598 -1.628 1.00 0.00 H new ATOM 0 HG1 THR A 65 -14.825 -8.676 0.805 1.00 0.00 H new ATOM 0 HG21 THR A 65 -15.915 -10.581 0.307 1.00 0.00 H new ATOM 0 HG22 THR A 65 -14.959 -11.799 -0.571 1.00 0.00 H new ATOM 0 HG23 THR A 65 -14.356 -11.133 0.965 1.00 0.00 H new ATOM 203 N CYS A 66 -11.570 -8.144 -1.443 1.00 0.00 N ATOM 204 CA CYS A 66 -10.957 -7.078 -2.226 1.00 0.00 C ATOM 205 C CYS A 66 -9.632 -7.537 -2.828 1.00 0.00 C ATOM 206 O CYS A 66 -9.509 -7.685 -4.044 1.00 0.00 O ATOM 207 CB CYS A 66 -10.732 -5.841 -1.354 1.00 0.00 C ATOM 208 SG CYS A 66 -10.621 -4.282 -2.291 1.00 0.00 S ATOM 0 H CYS A 66 -11.501 -8.018 -0.433 1.00 0.00 H new ATOM 0 HA CYS A 66 -11.636 -6.823 -3.039 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -11.547 -5.763 -0.635 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -9.814 -5.975 -0.782 1.00 0.00 H new ATOM 0 HG CYS A 66 -9.372 -3.948 -2.432 1.00 0.00 H new ATOM 213 N ARG A 67 -8.644 -7.761 -1.968 1.00 0.00 N ATOM 214 CA ARG A 67 -7.328 -8.203 -2.414 1.00 0.00 C ATOM 215 C ARG A 67 -6.899 -7.450 -3.670 1.00 0.00 C ATOM 216 O ARG A 67 -6.312 -8.029 -4.583 1.00 0.00 O ATOM 217 CB ARG A 67 -7.337 -9.708 -2.687 1.00 0.00 C ATOM 218 CG ARG A 67 -7.457 -10.554 -1.430 1.00 0.00 C ATOM 219 CD ARG A 67 -6.100 -10.787 -0.784 1.00 0.00 C ATOM 220 NE ARG A 67 -6.162 -11.796 0.270 1.00 0.00 N ATOM 221 CZ ARG A 67 -5.112 -12.502 0.674 1.00 0.00 C ATOM 222 NH1 ARG A 67 -3.925 -12.309 0.116 1.00 0.00 N ATOM 223 NH2 ARG A 67 -5.248 -13.402 1.640 1.00 0.00 N ATOM 0 H ARG A 67 -8.730 -7.644 -0.958 1.00 0.00 H new ATOM 0 HA ARG A 67 -6.612 -7.989 -1.620 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -8.167 -9.943 -3.353 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.421 -9.979 -3.211 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -8.120 -10.060 -0.719 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -7.913 -11.513 -1.677 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -5.385 -11.101 -1.545 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -5.731 -9.850 -0.367 1.00 0.00 H new ATOM 0 HE ARG A 67 -7.061 -11.968 0.721 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.816 -11.617 -0.625 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -3.120 -12.853 0.428 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -6.159 -13.552 2.073 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -4.441 -13.944 1.950 1.00 0.00 H new ATOM 237 N ALA A 68 -7.197 -6.155 -3.708 1.00 0.00 N ATOM 238 CA ALA A 68 -6.841 -5.323 -4.850 1.00 0.00 C ATOM 239 C ALA A 68 -5.469 -4.686 -4.659 1.00 0.00 C ATOM 240 O ALA A 68 -5.212 -4.036 -3.646 1.00 0.00 O ATOM 241 CB ALA A 68 -7.897 -4.250 -5.071 1.00 0.00 C ATOM 0 H ALA A 68 -7.684 -5.660 -2.961 1.00 0.00 H new ATOM 0 HA ALA A 68 -6.797 -5.961 -5.733 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -7.618 -3.636 -5.927 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -8.861 -4.722 -5.262 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -7.970 -3.622 -4.183 1.00 0.00 H new ATOM 247 N ALA A 69 -4.591 -4.877 -5.638 1.00 0.00 N ATOM 248 CA ALA A 69 -3.246 -4.320 -5.578 1.00 0.00 C ATOM 249 C ALA A 69 -3.286 -2.800 -5.451 1.00 0.00 C ATOM 250 O ALA A 69 -4.287 -2.165 -5.786 1.00 0.00 O ATOM 251 CB ALA A 69 -2.449 -4.728 -6.808 1.00 0.00 C ATOM 0 H ALA A 69 -4.788 -5.414 -6.483 1.00 0.00 H new ATOM 0 HA ALA A 69 -2.754 -4.720 -4.691 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -1.446 -4.304 -6.749 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.382 -5.815 -6.854 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -2.947 -4.357 -7.704 1.00 0.00 H new ATOM 257 N LEU A 70 -2.193 -2.223 -4.965 1.00 0.00 N ATOM 258 CA LEU A 70 -2.103 -0.777 -4.793 1.00 0.00 C ATOM 259 C LEU A 70 -2.171 -0.064 -6.139 1.00 0.00 C ATOM 260 O LEU A 70 -1.450 -0.410 -7.073 1.00 0.00 O ATOM 261 CB LEU A 70 -0.805 -0.409 -4.073 1.00 0.00 C ATOM 262 CG LEU A 70 -0.511 1.086 -3.941 1.00 0.00 C ATOM 263 CD1 LEU A 70 -1.454 1.729 -2.937 1.00 0.00 C ATOM 264 CD2 LEU A 70 0.939 1.311 -3.535 1.00 0.00 C ATOM 0 H LEU A 70 -1.356 -2.734 -4.683 1.00 0.00 H new ATOM 0 HA LEU A 70 -2.950 -0.454 -4.188 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.832 -0.843 -3.074 1.00 0.00 H new ATOM 0 HB3 LEU A 70 0.025 -0.877 -4.602 1.00 0.00 H new ATOM 0 HG LEU A 70 -0.672 1.555 -4.911 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -1.230 2.793 -2.857 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -2.484 1.600 -3.270 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -1.326 1.256 -1.963 1.00 0.00 H new ATOM 0 HD21 LEU A 70 1.130 2.380 -3.446 1.00 0.00 H new ATOM 0 HD22 LEU A 70 1.128 0.828 -2.576 1.00 0.00 H new ATOM 0 HD23 LEU A 70 1.599 0.886 -4.292 1.00 0.00 H new ATOM 276 N ASN A 71 -3.042 0.937 -6.229 1.00 0.00 N ATOM 277 CA ASN A 71 -3.204 1.701 -7.461 1.00 0.00 C ATOM 278 C ASN A 71 -3.060 3.196 -7.196 1.00 0.00 C ATOM 279 O ASN A 71 -3.292 3.681 -6.088 1.00 0.00 O ATOM 280 CB ASN A 71 -4.568 1.412 -8.090 1.00 0.00 C ATOM 281 CG ASN A 71 -5.663 1.263 -7.052 1.00 0.00 C ATOM 282 OD1 ASN A 71 -5.455 0.667 -5.995 1.00 0.00 O ATOM 283 ND2 ASN A 71 -6.838 1.805 -7.350 1.00 0.00 N ATOM 0 H ASN A 71 -3.646 1.238 -5.464 1.00 0.00 H new ATOM 0 HA ASN A 71 -2.420 1.395 -8.154 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -4.828 2.219 -8.775 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -4.506 0.499 -8.682 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -7.613 1.736 -6.691 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -6.965 2.290 -8.238 1.00 0.00 H new ATOM 290 N PRO A 72 -2.669 3.947 -8.237 1.00 0.00 N ATOM 291 CA PRO A 72 -2.487 5.398 -8.142 1.00 0.00 C ATOM 292 C PRO A 72 -3.810 6.139 -7.979 1.00 0.00 C ATOM 293 O PRO A 72 -3.831 7.337 -7.692 1.00 0.00 O ATOM 294 CB PRO A 72 -1.832 5.761 -9.477 1.00 0.00 C ATOM 295 CG PRO A 72 -2.261 4.686 -10.414 1.00 0.00 C ATOM 296 CD PRO A 72 -2.375 3.436 -9.586 1.00 0.00 C ATOM 0 HA PRO A 72 -1.895 5.678 -7.271 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -2.158 6.742 -9.824 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -0.746 5.799 -9.388 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -3.214 4.933 -10.881 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -1.536 4.557 -11.218 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -3.168 2.783 -9.950 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -1.452 2.856 -9.604 1.00 0.00 H new ATOM 304 N LEU A 73 -4.911 5.420 -8.162 1.00 0.00 N ATOM 305 CA LEU A 73 -6.240 6.010 -8.034 1.00 0.00 C ATOM 306 C LEU A 73 -6.640 6.138 -6.568 1.00 0.00 C ATOM 307 O LEU A 73 -7.206 7.151 -6.155 1.00 0.00 O ATOM 308 CB LEU A 73 -7.270 5.162 -8.783 1.00 0.00 C ATOM 309 CG LEU A 73 -7.289 5.319 -10.304 1.00 0.00 C ATOM 310 CD1 LEU A 73 -7.904 4.092 -10.959 1.00 0.00 C ATOM 311 CD2 LEU A 73 -8.051 6.575 -10.701 1.00 0.00 C ATOM 0 H LEU A 73 -4.911 4.428 -8.399 1.00 0.00 H new ATOM 0 HA LEU A 73 -6.211 7.008 -8.472 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -7.088 4.113 -8.548 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -8.261 5.407 -8.400 1.00 0.00 H new ATOM 0 HG LEU A 73 -6.261 5.416 -10.653 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -7.909 4.221 -12.041 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -7.318 3.210 -10.702 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -8.927 3.964 -10.604 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -8.054 6.671 -11.787 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -9.077 6.508 -10.340 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -7.568 7.448 -10.261 1.00 0.00 H new ATOM 323 N CYS A 74 -6.340 5.108 -5.786 1.00 0.00 N ATOM 324 CA CYS A 74 -6.667 5.106 -4.364 1.00 0.00 C ATOM 325 C CYS A 74 -6.033 6.300 -3.659 1.00 0.00 C ATOM 326 O CYS A 74 -5.093 6.908 -4.172 1.00 0.00 O ATOM 327 CB CYS A 74 -6.196 3.804 -3.713 1.00 0.00 C ATOM 328 SG CYS A 74 -7.039 2.326 -4.324 1.00 0.00 S ATOM 0 H CYS A 74 -5.871 4.263 -6.112 1.00 0.00 H new ATOM 0 HA CYS A 74 -7.750 5.182 -4.265 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -5.125 3.693 -3.880 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -6.345 3.875 -2.635 1.00 0.00 H new ATOM 0 HG CYS A 74 -6.159 1.466 -4.743 1.00 0.00 H new ATOM 334 N GLN A 75 -6.554 6.631 -2.482 1.00 0.00 N ATOM 335 CA GLN A 75 -6.040 7.755 -1.708 1.00 0.00 C ATOM 336 C GLN A 75 -4.732 7.385 -1.016 1.00 0.00 C ATOM 337 O GLN A 75 -4.698 6.498 -0.163 1.00 0.00 O ATOM 338 CB GLN A 75 -7.072 8.201 -0.671 1.00 0.00 C ATOM 339 CG GLN A 75 -8.303 8.852 -1.279 1.00 0.00 C ATOM 340 CD GLN A 75 -9.290 9.328 -0.231 1.00 0.00 C ATOM 341 OE1 GLN A 75 -8.977 10.197 0.583 1.00 0.00 O ATOM 342 NE2 GLN A 75 -10.490 8.759 -0.245 1.00 0.00 N ATOM 0 H GLN A 75 -7.331 6.137 -2.044 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.846 8.579 -2.394 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -7.381 7.337 -0.083 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -6.603 8.903 0.018 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -7.996 9.698 -1.894 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -8.797 8.140 -1.940 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -10.707 8.042 -0.938 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -11.195 9.039 0.437 1.00 0.00 H new ATOM 351 N VAL A 76 -3.657 8.072 -1.388 1.00 0.00 N ATOM 352 CA VAL A 76 -2.346 7.817 -0.803 1.00 0.00 C ATOM 353 C VAL A 76 -1.836 9.037 -0.044 1.00 0.00 C ATOM 354 O VAL A 76 -1.477 10.049 -0.646 1.00 0.00 O ATOM 355 CB VAL A 76 -1.316 7.428 -1.880 1.00 0.00 C ATOM 356 CG1 VAL A 76 0.041 7.158 -1.248 1.00 0.00 C ATOM 357 CG2 VAL A 76 -1.798 6.218 -2.666 1.00 0.00 C ATOM 0 H VAL A 76 -3.668 8.810 -2.092 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.466 6.985 -0.109 1.00 0.00 H new ATOM 0 HB VAL A 76 -1.208 8.262 -2.573 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.756 6.885 -2.024 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.388 8.055 -0.734 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -0.047 6.341 -0.532 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -1.058 5.957 -3.423 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.937 5.376 -1.988 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -2.745 6.453 -3.151 1.00 0.00 H new ATOM 367 N ASP A 77 -1.807 8.934 1.280 1.00 0.00 N ATOM 368 CA ASP A 77 -1.339 10.029 2.122 1.00 0.00 C ATOM 369 C ASP A 77 0.118 9.821 2.524 1.00 0.00 C ATOM 370 O ASP A 77 0.409 9.387 3.639 1.00 0.00 O ATOM 371 CB ASP A 77 -2.213 10.149 3.371 1.00 0.00 C ATOM 372 CG ASP A 77 -2.165 11.536 3.981 1.00 0.00 C ATOM 373 OD1 ASP A 77 -1.086 12.163 3.941 1.00 0.00 O ATOM 374 OD2 ASP A 77 -3.205 11.994 4.499 1.00 0.00 O ATOM 0 H ASP A 77 -2.102 8.104 1.794 1.00 0.00 H new ATOM 0 HA ASP A 77 -1.410 10.953 1.548 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -3.244 9.904 3.114 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -1.886 9.418 4.111 1.00 0.00 H new ATOM 379 N TYR A 78 1.028 10.133 1.609 1.00 0.00 N ATOM 380 CA TYR A 78 2.455 9.978 1.866 1.00 0.00 C ATOM 381 C TYR A 78 2.838 10.599 3.206 1.00 0.00 C ATOM 382 O TYR A 78 3.758 10.133 3.878 1.00 0.00 O ATOM 383 CB TYR A 78 3.270 10.619 0.742 1.00 0.00 C ATOM 384 CG TYR A 78 3.312 9.793 -0.524 1.00 0.00 C ATOM 385 CD1 TYR A 78 3.703 8.461 -0.495 1.00 0.00 C ATOM 386 CD2 TYR A 78 2.959 10.346 -1.749 1.00 0.00 C ATOM 387 CE1 TYR A 78 3.743 7.703 -1.649 1.00 0.00 C ATOM 388 CE2 TYR A 78 2.995 9.595 -2.908 1.00 0.00 C ATOM 389 CZ TYR A 78 3.388 8.274 -2.853 1.00 0.00 C ATOM 390 OH TYR A 78 3.426 7.522 -4.004 1.00 0.00 O ATOM 0 H TYR A 78 0.803 10.495 0.682 1.00 0.00 H new ATOM 0 HA TYR A 78 2.678 8.912 1.904 1.00 0.00 H new ATOM 0 HB2 TYR A 78 2.850 11.598 0.513 1.00 0.00 H new ATOM 0 HB3 TYR A 78 4.289 10.784 1.092 1.00 0.00 H new ATOM 0 HD1 TYR A 78 3.981 8.010 0.446 1.00 0.00 H new ATOM 0 HD2 TYR A 78 2.651 11.380 -1.796 1.00 0.00 H new ATOM 0 HE1 TYR A 78 4.051 6.669 -1.609 1.00 0.00 H new ATOM 0 HE2 TYR A 78 2.717 10.040 -3.852 1.00 0.00 H new ATOM 0 HH TYR A 78 3.145 8.073 -4.764 1.00 0.00 H new ATOM 400 N ARG A 79 2.125 11.653 3.587 1.00 0.00 N ATOM 401 CA ARG A 79 2.389 12.340 4.846 1.00 0.00 C ATOM 402 C ARG A 79 1.936 11.493 6.032 1.00 0.00 C ATOM 403 O ARG A 79 2.684 11.299 6.990 1.00 0.00 O ATOM 404 CB ARG A 79 1.678 13.694 4.871 1.00 0.00 C ATOM 405 CG ARG A 79 1.503 14.264 6.270 1.00 0.00 C ATOM 406 CD ARG A 79 2.819 14.783 6.828 1.00 0.00 C ATOM 407 NE ARG A 79 3.620 13.717 7.423 1.00 0.00 N ATOM 408 CZ ARG A 79 3.463 13.289 8.671 1.00 0.00 C ATOM 409 NH1 ARG A 79 2.540 13.834 9.451 1.00 0.00 N ATOM 410 NH2 ARG A 79 4.230 12.314 9.141 1.00 0.00 N ATOM 0 H ARG A 79 1.360 12.050 3.042 1.00 0.00 H new ATOM 0 HA ARG A 79 3.464 12.501 4.926 1.00 0.00 H new ATOM 0 HB2 ARG A 79 2.244 14.403 4.267 1.00 0.00 H new ATOM 0 HB3 ARG A 79 0.698 13.589 4.405 1.00 0.00 H new ATOM 0 HG2 ARG A 79 0.772 15.073 6.246 1.00 0.00 H new ATOM 0 HG3 ARG A 79 1.105 13.494 6.931 1.00 0.00 H new ATOM 0 HD2 ARG A 79 3.387 15.261 6.030 1.00 0.00 H new ATOM 0 HD3 ARG A 79 2.618 15.547 7.579 1.00 0.00 H new ATOM 0 HE ARG A 79 4.339 13.277 6.849 1.00 0.00 H new ATOM 0 HH11 ARG A 79 1.948 14.584 9.093 1.00 0.00 H new ATOM 0 HH12 ARG A 79 2.422 13.503 10.409 1.00 0.00 H new ATOM 0 HH21 ARG A 79 4.941 11.892 8.544 1.00 0.00 H new ATOM 0 HH22 ARG A 79 4.108 11.986 10.099 1.00 0.00 H new ATOM 424 N ALA A 80 0.707 10.993 5.960 1.00 0.00 N ATOM 425 CA ALA A 80 0.156 10.166 7.027 1.00 0.00 C ATOM 426 C ALA A 80 0.642 8.725 6.912 1.00 0.00 C ATOM 427 O ALA A 80 0.323 7.883 7.751 1.00 0.00 O ATOM 428 CB ALA A 80 -1.364 10.216 7.001 1.00 0.00 C ATOM 0 H ALA A 80 0.074 11.146 5.175 1.00 0.00 H new ATOM 0 HA ALA A 80 0.506 10.564 7.979 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -1.762 9.594 7.803 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -1.697 11.245 7.140 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.724 9.845 6.041 1.00 0.00 H new ATOM 434 N LYS A 81 1.414 8.448 5.867 1.00 0.00 N ATOM 435 CA LYS A 81 1.945 7.109 5.641 1.00 0.00 C ATOM 436 C LYS A 81 0.823 6.076 5.615 1.00 0.00 C ATOM 437 O LYS A 81 0.928 5.015 6.232 1.00 0.00 O ATOM 438 CB LYS A 81 2.958 6.750 6.730 1.00 0.00 C ATOM 439 CG LYS A 81 4.018 7.815 6.950 1.00 0.00 C ATOM 440 CD LYS A 81 5.117 7.326 7.879 1.00 0.00 C ATOM 441 CE LYS A 81 6.241 6.652 7.106 1.00 0.00 C ATOM 442 NZ LYS A 81 5.865 5.281 6.662 1.00 0.00 N ATOM 0 H LYS A 81 1.686 9.134 5.163 1.00 0.00 H new ATOM 0 HA LYS A 81 2.444 7.102 4.672 1.00 0.00 H new ATOM 0 HB2 LYS A 81 2.427 6.579 7.666 1.00 0.00 H new ATOM 0 HB3 LYS A 81 3.447 5.812 6.465 1.00 0.00 H new ATOM 0 HG2 LYS A 81 4.451 8.101 5.992 1.00 0.00 H new ATOM 0 HG3 LYS A 81 3.556 8.708 7.371 1.00 0.00 H new ATOM 0 HD2 LYS A 81 5.517 8.167 8.446 1.00 0.00 H new ATOM 0 HD3 LYS A 81 4.699 6.625 8.601 1.00 0.00 H new ATOM 0 HE2 LYS A 81 6.498 7.257 6.237 1.00 0.00 H new ATOM 0 HE3 LYS A 81 7.132 6.599 7.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 6.717 4.686 6.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 5.193 4.869 7.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 5.423 5.330 5.722 1.00 0.00 H new ATOM 456 N LEU A 82 -0.250 6.392 4.898 1.00 0.00 N ATOM 457 CA LEU A 82 -1.391 5.490 4.791 1.00 0.00 C ATOM 458 C LEU A 82 -1.952 5.488 3.372 1.00 0.00 C ATOM 459 O LEU A 82 -1.605 6.342 2.556 1.00 0.00 O ATOM 460 CB LEU A 82 -2.483 5.897 5.782 1.00 0.00 C ATOM 461 CG LEU A 82 -2.404 5.255 7.168 1.00 0.00 C ATOM 462 CD1 LEU A 82 -3.238 6.040 8.168 1.00 0.00 C ATOM 463 CD2 LEU A 82 -2.861 3.805 7.111 1.00 0.00 C ATOM 0 H LEU A 82 -0.354 7.266 4.382 1.00 0.00 H new ATOM 0 HA LEU A 82 -1.050 4.483 5.029 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -2.451 6.980 5.903 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -3.451 5.653 5.345 1.00 0.00 H new ATOM 0 HG LEU A 82 -1.365 5.275 7.498 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -3.170 5.568 9.148 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -2.865 7.062 8.230 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -4.278 6.053 7.843 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -2.798 3.364 8.106 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -3.892 3.762 6.760 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -2.221 3.248 6.427 1.00 0.00 H new ATOM 475 N TRP A 83 -2.822 4.526 3.087 1.00 0.00 N ATOM 476 CA TRP A 83 -3.433 4.415 1.767 1.00 0.00 C ATOM 477 C TRP A 83 -4.779 3.704 1.849 1.00 0.00 C ATOM 478 O TRP A 83 -4.841 2.499 2.090 1.00 0.00 O ATOM 479 CB TRP A 83 -2.502 3.664 0.813 1.00 0.00 C ATOM 480 CG TRP A 83 -2.321 2.220 1.174 1.00 0.00 C ATOM 481 CD1 TRP A 83 -1.465 1.710 2.108 1.00 0.00 C ATOM 482 CD2 TRP A 83 -3.012 1.102 0.606 1.00 0.00 C ATOM 483 NE1 TRP A 83 -1.581 0.341 2.154 1.00 0.00 N ATOM 484 CE2 TRP A 83 -2.524 -0.056 1.244 1.00 0.00 C ATOM 485 CE3 TRP A 83 -3.996 0.966 -0.377 1.00 0.00 C ATOM 486 CZ2 TRP A 83 -2.988 -1.330 0.927 1.00 0.00 C ATOM 487 CZ3 TRP A 83 -4.454 -0.300 -0.690 1.00 0.00 C ATOM 488 CH2 TRP A 83 -3.951 -1.434 -0.039 1.00 0.00 C ATOM 0 H TRP A 83 -3.120 3.812 3.751 1.00 0.00 H new ATOM 0 HA TRP A 83 -3.598 5.422 1.384 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -2.900 3.731 -0.200 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -1.528 4.154 0.806 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -0.796 2.296 2.720 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -1.051 -0.279 2.767 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -4.391 1.834 -0.883 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -2.601 -2.206 1.427 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -5.213 -0.417 -1.450 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -4.331 -2.409 -0.305 1.00 0.00 H new ATOM 499 N ALA A 84 -5.855 4.457 1.645 1.00 0.00 N ATOM 500 CA ALA A 84 -7.200 3.898 1.694 1.00 0.00 C ATOM 501 C ALA A 84 -7.617 3.354 0.332 1.00 0.00 C ATOM 502 O ALA A 84 -7.372 3.979 -0.700 1.00 0.00 O ATOM 503 CB ALA A 84 -8.191 4.948 2.171 1.00 0.00 C ATOM 0 H ALA A 84 -5.821 5.456 1.444 1.00 0.00 H new ATOM 0 HA ALA A 84 -7.197 3.069 2.402 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -9.191 4.516 2.203 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -7.910 5.287 3.168 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -8.183 5.795 1.484 1.00 0.00 H new ATOM 509 N CYS A 85 -8.249 2.185 0.335 1.00 0.00 N ATOM 510 CA CYS A 85 -8.700 1.555 -0.900 1.00 0.00 C ATOM 511 C CYS A 85 -9.807 2.375 -1.556 1.00 0.00 C ATOM 512 O CYS A 85 -10.555 3.080 -0.880 1.00 0.00 O ATOM 513 CB CYS A 85 -9.199 0.136 -0.620 1.00 0.00 C ATOM 514 SG CYS A 85 -8.994 -1.013 -2.019 1.00 0.00 S ATOM 0 H CYS A 85 -8.461 1.654 1.180 1.00 0.00 H new ATOM 0 HA CYS A 85 -7.853 1.507 -1.585 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -8.666 -0.261 0.244 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -10.254 0.180 -0.351 1.00 0.00 H new ATOM 0 HG CYS A 85 -9.685 -2.092 -1.799 1.00 0.00 H new ATOM 519 N ASN A 86 -9.905 2.276 -2.877 1.00 0.00 N ATOM 520 CA ASN A 86 -10.920 3.009 -3.625 1.00 0.00 C ATOM 521 C ASN A 86 -12.184 2.171 -3.792 1.00 0.00 C ATOM 522 O ASN A 86 -13.261 2.700 -4.066 1.00 0.00 O ATOM 523 CB ASN A 86 -10.378 3.414 -4.998 1.00 0.00 C ATOM 524 CG ASN A 86 -10.322 2.248 -5.965 1.00 0.00 C ATOM 525 OD1 ASN A 86 -9.515 1.332 -5.804 1.00 0.00 O ATOM 526 ND2 ASN A 86 -11.181 2.276 -6.977 1.00 0.00 N ATOM 0 H ASN A 86 -9.294 1.696 -3.452 1.00 0.00 H new ATOM 0 HA ASN A 86 -11.173 3.907 -3.062 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -11.007 4.199 -5.417 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -9.379 3.834 -4.882 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -11.190 1.518 -7.660 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -11.832 3.055 -7.072 1.00 0.00 H new ATOM 533 N PHE A 87 -12.044 0.860 -3.625 1.00 0.00 N ATOM 534 CA PHE A 87 -13.173 -0.053 -3.757 1.00 0.00 C ATOM 535 C PHE A 87 -13.755 -0.400 -2.390 1.00 0.00 C ATOM 536 O PHE A 87 -14.831 0.071 -2.022 1.00 0.00 O ATOM 537 CB PHE A 87 -12.742 -1.330 -4.480 1.00 0.00 C ATOM 538 CG PHE A 87 -12.084 -1.076 -5.806 1.00 0.00 C ATOM 539 CD1 PHE A 87 -12.845 -0.911 -6.952 1.00 0.00 C ATOM 540 CD2 PHE A 87 -10.704 -1.000 -5.906 1.00 0.00 C ATOM 541 CE1 PHE A 87 -12.241 -0.678 -8.173 1.00 0.00 C ATOM 542 CE2 PHE A 87 -10.095 -0.767 -7.125 1.00 0.00 C ATOM 543 CZ PHE A 87 -10.865 -0.604 -8.259 1.00 0.00 C ATOM 0 H PHE A 87 -11.159 0.406 -3.398 1.00 0.00 H new ATOM 0 HA PHE A 87 -13.944 0.446 -4.344 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -12.053 -1.884 -3.842 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -13.615 -1.964 -4.633 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -13.922 -0.965 -6.890 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -10.097 -1.124 -5.021 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -12.845 -0.554 -9.060 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -9.018 -0.713 -7.190 1.00 0.00 H new ATOM 0 HZ PHE A 87 -10.392 -0.419 -9.212 1.00 0.00 H new ATOM 553 N CYS A 88 -13.035 -1.229 -1.641 1.00 0.00 N ATOM 554 CA CYS A 88 -13.477 -1.642 -0.314 1.00 0.00 C ATOM 555 C CYS A 88 -13.501 -0.455 0.645 1.00 0.00 C ATOM 556 O CYS A 88 -14.225 -0.463 1.641 1.00 0.00 O ATOM 557 CB CYS A 88 -12.561 -2.737 0.234 1.00 0.00 C ATOM 558 SG CYS A 88 -10.962 -2.126 0.856 1.00 0.00 S ATOM 0 H CYS A 88 -12.142 -1.628 -1.931 1.00 0.00 H new ATOM 0 HA CYS A 88 -14.490 -2.036 -0.402 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -13.077 -3.258 1.040 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -12.377 -3.469 -0.552 1.00 0.00 H new ATOM 0 HG CYS A 88 -10.017 -2.945 0.502 1.00 0.00 H new ATOM 563 N TYR A 89 -12.704 0.562 0.338 1.00 0.00 N ATOM 564 CA TYR A 89 -12.631 1.755 1.173 1.00 0.00 C ATOM 565 C TYR A 89 -12.142 1.408 2.576 1.00 0.00 C ATOM 566 O TYR A 89 -12.749 1.803 3.572 1.00 0.00 O ATOM 567 CB TYR A 89 -14.000 2.433 1.251 1.00 0.00 C ATOM 568 CG TYR A 89 -14.335 3.263 0.033 1.00 0.00 C ATOM 569 CD1 TYR A 89 -13.534 4.335 -0.343 1.00 0.00 C ATOM 570 CD2 TYR A 89 -15.452 2.977 -0.742 1.00 0.00 C ATOM 571 CE1 TYR A 89 -13.836 5.097 -1.455 1.00 0.00 C ATOM 572 CE2 TYR A 89 -15.761 3.733 -1.856 1.00 0.00 C ATOM 573 CZ TYR A 89 -14.950 4.792 -2.209 1.00 0.00 C ATOM 574 OH TYR A 89 -15.255 5.547 -3.317 1.00 0.00 O ATOM 0 H TYR A 89 -12.099 0.584 -0.483 1.00 0.00 H new ATOM 0 HA TYR A 89 -11.918 2.443 0.719 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -14.767 1.670 1.382 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -14.030 3.071 2.134 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -12.660 4.576 0.244 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -16.090 2.149 -0.469 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -13.203 5.927 -1.732 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -16.633 3.496 -2.448 1.00 0.00 H new ATOM 0 HH TYR A 89 -16.070 5.199 -3.736 1.00 0.00 H new ATOM 584 N GLN A 90 -11.040 0.668 2.646 1.00 0.00 N ATOM 585 CA GLN A 90 -10.469 0.268 3.926 1.00 0.00 C ATOM 586 C GLN A 90 -9.044 0.790 4.073 1.00 0.00 C ATOM 587 O GLN A 90 -8.184 0.522 3.233 1.00 0.00 O ATOM 588 CB GLN A 90 -10.483 -1.256 4.061 1.00 0.00 C ATOM 589 CG GLN A 90 -9.833 -1.759 5.339 1.00 0.00 C ATOM 590 CD GLN A 90 -10.622 -1.391 6.580 1.00 0.00 C ATOM 591 OE1 GLN A 90 -11.819 -1.112 6.509 1.00 0.00 O ATOM 592 NE2 GLN A 90 -9.954 -1.387 7.728 1.00 0.00 N ATOM 0 H GLN A 90 -10.525 0.334 1.831 1.00 0.00 H new ATOM 0 HA GLN A 90 -11.079 0.701 4.719 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -11.515 -1.606 4.026 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -9.969 -1.693 3.205 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -9.730 -2.843 5.287 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -8.827 -1.346 5.417 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -8.962 -1.625 7.742 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -10.433 -1.146 8.596 1.00 0.00 H new ATOM 601 N ARG A 91 -8.800 1.536 5.146 1.00 0.00 N ATOM 602 CA ARG A 91 -7.478 2.097 5.402 1.00 0.00 C ATOM 603 C ARG A 91 -6.482 0.999 5.761 1.00 0.00 C ATOM 604 O ARG A 91 -6.784 0.108 6.553 1.00 0.00 O ATOM 605 CB ARG A 91 -7.548 3.126 6.531 1.00 0.00 C ATOM 606 CG ARG A 91 -8.498 4.278 6.248 1.00 0.00 C ATOM 607 CD ARG A 91 -8.116 5.522 7.034 1.00 0.00 C ATOM 608 NE ARG A 91 -6.792 6.017 6.667 1.00 0.00 N ATOM 609 CZ ARG A 91 -6.408 7.278 6.827 1.00 0.00 C ATOM 610 NH1 ARG A 91 -7.242 8.168 7.347 1.00 0.00 N ATOM 611 NH2 ARG A 91 -5.186 7.652 6.469 1.00 0.00 N ATOM 0 H ARG A 91 -9.500 1.766 5.852 1.00 0.00 H new ATOM 0 HA ARG A 91 -7.137 2.589 4.491 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -7.860 2.626 7.448 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -6.550 3.525 6.710 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -8.490 4.504 5.182 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -9.516 3.983 6.504 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -8.856 6.303 6.859 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -8.136 5.297 8.100 1.00 0.00 H new ATOM 0 HE ARG A 91 -6.125 5.358 6.266 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -8.181 7.885 7.625 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -6.944 9.136 7.469 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -4.540 6.970 6.070 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -4.893 8.621 6.593 1.00 0.00 H new ATOM 625 N ASN A 92 -5.293 1.070 5.171 1.00 0.00 N ATOM 626 CA ASN A 92 -4.252 0.081 5.428 1.00 0.00 C ATOM 627 C ASN A 92 -2.895 0.754 5.608 1.00 0.00 C ATOM 628 O ASN A 92 -2.552 1.684 4.879 1.00 0.00 O ATOM 629 CB ASN A 92 -4.185 -0.929 4.281 1.00 0.00 C ATOM 630 CG ASN A 92 -5.550 -1.479 3.915 1.00 0.00 C ATOM 631 OD1 ASN A 92 -6.138 -2.260 4.664 1.00 0.00 O ATOM 632 ND2 ASN A 92 -6.060 -1.073 2.758 1.00 0.00 N ATOM 0 H ASN A 92 -5.026 1.802 4.512 1.00 0.00 H new ATOM 0 HA ASN A 92 -4.503 -0.443 6.350 1.00 0.00 H new ATOM 0 HB2 ASN A 92 -3.742 -0.453 3.406 1.00 0.00 H new ATOM 0 HB3 ASN A 92 -3.528 -1.752 4.563 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -6.975 -1.409 2.458 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -5.537 -0.425 2.169 1.00 0.00 H new ATOM 639 N GLN A 93 -2.128 0.277 6.583 1.00 0.00 N ATOM 640 CA GLN A 93 -0.808 0.832 6.857 1.00 0.00 C ATOM 641 C GLN A 93 0.206 0.367 5.817 1.00 0.00 C ATOM 642 O GLN A 93 0.045 -0.690 5.207 1.00 0.00 O ATOM 643 CB GLN A 93 -0.342 0.428 8.257 1.00 0.00 C ATOM 644 CG GLN A 93 -1.295 0.855 9.362 1.00 0.00 C ATOM 645 CD GLN A 93 -0.846 0.388 10.733 1.00 0.00 C ATOM 646 OE1 GLN A 93 0.102 -0.388 10.857 1.00 0.00 O ATOM 647 NE2 GLN A 93 -1.527 0.860 11.771 1.00 0.00 N ATOM 0 H GLN A 93 -2.398 -0.492 7.196 1.00 0.00 H new ATOM 0 HA GLN A 93 -0.881 1.918 6.805 1.00 0.00 H new ATOM 0 HB2 GLN A 93 -0.220 -0.655 8.292 1.00 0.00 H new ATOM 0 HB3 GLN A 93 0.638 0.866 8.445 1.00 0.00 H new ATOM 0 HG2 GLN A 93 -1.381 1.942 9.363 1.00 0.00 H new ATOM 0 HG3 GLN A 93 -2.288 0.457 9.154 1.00 0.00 H new ATOM 0 HE21 GLN A 93 -2.306 1.501 11.621 1.00 0.00 H new ATOM 0 HE22 GLN A 93 -1.271 0.581 12.718 1.00 0.00 H new ATOM 656 N PHE A 94 1.251 1.164 5.620 1.00 0.00 N ATOM 657 CA PHE A 94 2.292 0.834 4.652 1.00 0.00 C ATOM 658 C PHE A 94 3.138 -0.337 5.142 1.00 0.00 C ATOM 659 O PHE A 94 3.303 -0.558 6.342 1.00 0.00 O ATOM 660 CB PHE A 94 3.184 2.051 4.396 1.00 0.00 C ATOM 661 CG PHE A 94 2.619 3.006 3.384 1.00 0.00 C ATOM 662 CD1 PHE A 94 2.346 2.585 2.092 1.00 0.00 C ATOM 663 CD2 PHE A 94 2.360 4.324 3.724 1.00 0.00 C ATOM 664 CE1 PHE A 94 1.826 3.462 1.158 1.00 0.00 C ATOM 665 CE2 PHE A 94 1.840 5.204 2.795 1.00 0.00 C ATOM 666 CZ PHE A 94 1.574 4.773 1.510 1.00 0.00 C ATOM 0 H PHE A 94 1.400 2.042 6.117 1.00 0.00 H new ATOM 0 HA PHE A 94 1.808 0.544 3.719 1.00 0.00 H new ATOM 0 HB2 PHE A 94 3.341 2.581 5.336 1.00 0.00 H new ATOM 0 HB3 PHE A 94 4.162 1.710 4.056 1.00 0.00 H new ATOM 0 HD1 PHE A 94 2.542 1.561 1.812 1.00 0.00 H new ATOM 0 HD2 PHE A 94 2.567 4.667 4.727 1.00 0.00 H new ATOM 0 HE1 PHE A 94 1.617 3.122 0.154 1.00 0.00 H new ATOM 0 HE2 PHE A 94 1.642 6.228 3.073 1.00 0.00 H new ATOM 0 HZ PHE A 94 1.170 5.460 0.782 1.00 0.00 H new ATOM 676 N PRO A 95 3.688 -1.107 4.191 1.00 0.00 N ATOM 677 CA PRO A 95 4.526 -2.269 4.500 1.00 0.00 C ATOM 678 C PRO A 95 5.873 -1.871 5.093 1.00 0.00 C ATOM 679 O PRO A 95 6.287 -0.713 5.032 1.00 0.00 O ATOM 680 CB PRO A 95 4.720 -2.940 3.138 1.00 0.00 C ATOM 681 CG PRO A 95 4.547 -1.841 2.147 1.00 0.00 C ATOM 682 CD PRO A 95 3.533 -0.903 2.741 1.00 0.00 C ATOM 0 HA PRO A 95 4.066 -2.915 5.247 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.708 -3.394 3.057 1.00 0.00 H new ATOM 0 HB3 PRO A 95 3.990 -3.734 2.980 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.492 -1.329 1.963 1.00 0.00 H new ATOM 0 HG3 PRO A 95 4.204 -2.230 1.188 1.00 0.00 H new ATOM 0 HD2 PRO A 95 3.728 0.131 2.458 1.00 0.00 H new ATOM 0 HD3 PRO A 95 2.523 -1.140 2.408 1.00 0.00 H new ATOM 690 N PRO A 96 6.575 -2.851 5.681 1.00 0.00 N ATOM 691 CA PRO A 96 7.887 -2.626 6.296 1.00 0.00 C ATOM 692 C PRO A 96 8.970 -2.337 5.262 1.00 0.00 C ATOM 693 O PRO A 96 9.826 -1.477 5.470 1.00 0.00 O ATOM 694 CB PRO A 96 8.173 -3.946 7.015 1.00 0.00 C ATOM 695 CG PRO A 96 7.379 -4.963 6.269 1.00 0.00 C ATOM 696 CD PRO A 96 6.143 -4.254 5.791 1.00 0.00 C ATOM 0 HA PRO A 96 7.885 -1.758 6.955 1.00 0.00 H new ATOM 0 HB2 PRO A 96 9.237 -4.184 6.998 1.00 0.00 H new ATOM 0 HB3 PRO A 96 7.873 -3.900 8.062 1.00 0.00 H new ATOM 0 HG2 PRO A 96 7.948 -5.364 5.430 1.00 0.00 H new ATOM 0 HG3 PRO A 96 7.122 -5.805 6.911 1.00 0.00 H new ATOM 0 HD2 PRO A 96 5.801 -4.645 4.833 1.00 0.00 H new ATOM 0 HD3 PRO A 96 5.318 -4.366 6.494 1.00 0.00 H new ATOM 704 N SER A 97 8.926 -3.060 4.148 1.00 0.00 N ATOM 705 CA SER A 97 9.906 -2.884 3.083 1.00 0.00 C ATOM 706 C SER A 97 9.303 -2.114 1.912 1.00 0.00 C ATOM 707 O SER A 97 8.746 -2.706 0.987 1.00 0.00 O ATOM 708 CB SER A 97 10.421 -4.242 2.604 1.00 0.00 C ATOM 709 OG SER A 97 11.719 -4.128 2.046 1.00 0.00 O ATOM 0 H SER A 97 8.222 -3.774 3.959 1.00 0.00 H new ATOM 0 HA SER A 97 10.741 -2.308 3.483 1.00 0.00 H new ATOM 0 HB2 SER A 97 10.441 -4.942 3.439 1.00 0.00 H new ATOM 0 HB3 SER A 97 9.737 -4.652 1.861 1.00 0.00 H new ATOM 0 HG SER A 97 12.026 -5.010 1.749 1.00 0.00 H new