USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 408 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 979 LYS NZ :NH3+ -114:sc= -0.854 (180deg=-2.39!) USER MOD Set 1.2: A 994 TYR OH : rot 37:sc= 0.0431 USER MOD Set 2.1: A 971 THR OG1 : rot -143:sc= 0.341 USER MOD Set 2.2: A 974 GLN :FLIP amide:sc= -8.94! C(o=-9.9!,f=-8.6!) USER MOD Single : A 956 TYR OH : rot 180:sc= 0 USER MOD Single : A 960 GLN : amide:sc= -0.349! K(o=-0.35!,f=-1.4) USER MOD Single : A 968 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 970 MET CE :methyl -110:sc= 0 (180deg=-0.837) USER MOD Single : A 973 GLN : amide:sc= -0.0184 K(o=-0.018,f=-1.7!) USER MOD Single : A 984 SER OG : rot 71:sc= 1.26 USER MOD Single : A 987 SER OG : rot 180:sc= 0 USER MOD Single : A 991 SER OG : rot -135:sc= 0.763 USER MOD Single : A 992 GLN : amide:sc= -1.05 K(o=-1,f=-1.8!) USER MOD Single : A 995 ASN :FLIP amide:sc= -0.232 F(o=-1,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 92 N ARG A 952 -8.481 6.220 7.907 1.00 0.00 N ATOM 93 CA ARG A 952 -7.724 6.821 8.990 1.00 0.00 C ATOM 94 C ARG A 952 -6.632 7.719 8.423 1.00 0.00 C ATOM 95 O ARG A 952 -6.310 7.647 7.237 1.00 0.00 O ATOM 96 CB ARG A 952 -7.091 5.733 9.860 1.00 0.00 C ATOM 97 CG ARG A 952 -8.192 4.935 10.561 1.00 0.00 C ATOM 98 CD ARG A 952 -7.566 3.820 11.400 1.00 0.00 C ATOM 99 NE ARG A 952 -8.611 3.055 12.080 1.00 0.00 N ATOM 100 CZ ARG A 952 -9.101 1.924 11.570 1.00 0.00 C ATOM 101 NH1 ARG A 952 -8.692 1.493 10.406 1.00 0.00 N ATOM 102 NH2 ARG A 952 -10.003 1.255 12.235 1.00 0.00 N ATOM 0 HA ARG A 952 -8.402 7.417 9.602 1.00 0.00 H new ATOM 0 HB2 ARG A 952 -6.482 5.070 9.246 1.00 0.00 H new ATOM 0 HB3 ARG A 952 -6.427 6.183 10.598 1.00 0.00 H new ATOM 0 HG2 ARG A 952 -8.783 5.594 11.197 1.00 0.00 H new ATOM 0 HG3 ARG A 952 -8.872 4.510 9.823 1.00 0.00 H new ATOM 0 HD2 ARG A 952 -6.979 3.160 10.762 1.00 0.00 H new ATOM 0 HD3 ARG A 952 -6.881 4.247 12.133 1.00 0.00 H new ATOM 0 HE ARG A 952 -8.975 3.396 12.970 1.00 0.00 H new ATOM 0 HH11 ARG A 952 -7.995 2.022 9.883 1.00 0.00 H new ATOM 0 HH12 ARG A 952 -9.070 0.627 10.021 1.00 0.00 H new ATOM 0 HH21 ARG A 952 -10.329 1.598 13.139 1.00 0.00 H new ATOM 0 HH22 ARG A 952 -10.382 0.389 11.851 1.00 0.00 H new ATOM 116 N ASP A 953 -6.060 8.560 9.273 1.00 0.00 N ATOM 117 CA ASP A 953 -5.002 9.461 8.840 1.00 0.00 C ATOM 118 C ASP A 953 -3.805 8.662 8.334 1.00 0.00 C ATOM 119 O ASP A 953 -3.220 8.987 7.301 1.00 0.00 O ATOM 120 CB ASP A 953 -4.574 10.355 10.007 1.00 0.00 C ATOM 121 CG ASP A 953 -5.669 11.375 10.306 1.00 0.00 C ATOM 122 OD1 ASP A 953 -6.493 11.602 9.434 1.00 0.00 O ATOM 123 OD2 ASP A 953 -5.675 11.907 11.404 1.00 0.00 O ATOM 0 H ASP A 953 -6.308 8.637 10.259 1.00 0.00 H new ATOM 0 HA ASP A 953 -5.378 10.084 8.028 1.00 0.00 H new ATOM 0 HB2 ASP A 953 -4.380 9.747 10.891 1.00 0.00 H new ATOM 0 HB3 ASP A 953 -3.644 10.868 9.762 1.00 0.00 H new ATOM 128 N ASP A 954 -3.454 7.604 9.057 1.00 0.00 N ATOM 129 CA ASP A 954 -2.335 6.760 8.655 1.00 0.00 C ATOM 130 C ASP A 954 -2.660 6.052 7.346 1.00 0.00 C ATOM 131 O ASP A 954 -1.826 5.964 6.444 1.00 0.00 O ATOM 132 CB ASP A 954 -2.053 5.723 9.745 1.00 0.00 C ATOM 133 CG ASP A 954 -1.494 6.410 10.985 1.00 0.00 C ATOM 134 OD1 ASP A 954 -2.286 6.798 11.827 1.00 0.00 O ATOM 135 OD2 ASP A 954 -0.283 6.535 11.076 1.00 0.00 O ATOM 0 H ASP A 954 -3.922 7.313 9.915 1.00 0.00 H new ATOM 0 HA ASP A 954 -1.453 7.384 8.513 1.00 0.00 H new ATOM 0 HB2 ASP A 954 -2.969 5.189 9.997 1.00 0.00 H new ATOM 0 HB3 ASP A 954 -1.343 4.982 9.378 1.00 0.00 H new ATOM 140 N GLU A 955 -3.879 5.538 7.266 1.00 0.00 N ATOM 141 CA GLU A 955 -4.333 4.818 6.085 1.00 0.00 C ATOM 142 C GLU A 955 -4.487 5.742 4.882 1.00 0.00 C ATOM 143 O GLU A 955 -4.193 5.354 3.751 1.00 0.00 O ATOM 144 CB GLU A 955 -5.674 4.157 6.381 1.00 0.00 C ATOM 145 CG GLU A 955 -5.499 3.075 7.444 1.00 0.00 C ATOM 146 CD GLU A 955 -4.664 1.922 6.895 1.00 0.00 C ATOM 147 OE1 GLU A 955 -4.567 1.811 5.684 1.00 0.00 O ATOM 148 OE2 GLU A 955 -4.139 1.164 7.693 1.00 0.00 O ATOM 0 H GLU A 955 -4.574 5.607 8.009 1.00 0.00 H new ATOM 0 HA GLU A 955 -3.581 4.068 5.842 1.00 0.00 H new ATOM 0 HB2 GLU A 955 -6.389 4.904 6.725 1.00 0.00 H new ATOM 0 HB3 GLU A 955 -6.083 3.720 5.470 1.00 0.00 H new ATOM 0 HG2 GLU A 955 -5.015 3.496 8.325 1.00 0.00 H new ATOM 0 HG3 GLU A 955 -6.475 2.707 7.762 1.00 0.00 H new ATOM 155 N TYR A 956 -4.958 6.957 5.127 1.00 0.00 N ATOM 156 CA TYR A 956 -5.156 7.918 4.049 1.00 0.00 C ATOM 157 C TYR A 956 -3.837 8.203 3.345 1.00 0.00 C ATOM 158 O TYR A 956 -3.768 8.234 2.113 1.00 0.00 O ATOM 159 CB TYR A 956 -5.732 9.217 4.617 1.00 0.00 C ATOM 160 CG TYR A 956 -5.837 10.253 3.520 1.00 0.00 C ATOM 161 CD1 TYR A 956 -6.909 10.220 2.620 1.00 0.00 C ATOM 162 CD2 TYR A 956 -4.855 11.246 3.406 1.00 0.00 C ATOM 163 CE1 TYR A 956 -7.000 11.179 1.606 1.00 0.00 C ATOM 164 CE2 TYR A 956 -4.948 12.205 2.392 1.00 0.00 C ATOM 165 CZ TYR A 956 -6.020 12.174 1.492 1.00 0.00 C ATOM 166 OH TYR A 956 -6.107 13.119 0.491 1.00 0.00 O ATOM 0 H TYR A 956 -5.209 7.299 6.055 1.00 0.00 H new ATOM 0 HA TYR A 956 -5.855 7.497 3.326 1.00 0.00 H new ATOM 0 HB2 TYR A 956 -6.715 9.031 5.050 1.00 0.00 H new ATOM 0 HB3 TYR A 956 -5.095 9.588 5.420 1.00 0.00 H new ATOM 0 HD1 TYR A 956 -7.665 9.454 2.709 1.00 0.00 H new ATOM 0 HD2 TYR A 956 -4.028 11.271 4.100 1.00 0.00 H new ATOM 0 HE1 TYR A 956 -7.826 11.153 0.911 1.00 0.00 H new ATOM 0 HE2 TYR A 956 -4.192 12.971 2.303 1.00 0.00 H new ATOM 0 HH TYR A 956 -5.348 13.735 0.556 1.00 0.00 H new ATOM 176 N ASP A 957 -2.792 8.409 4.130 1.00 0.00 N ATOM 177 CA ASP A 957 -1.476 8.692 3.570 1.00 0.00 C ATOM 178 C ASP A 957 -0.981 7.495 2.763 1.00 0.00 C ATOM 179 O ASP A 957 -0.357 7.655 1.712 1.00 0.00 O ATOM 180 CB ASP A 957 -0.480 9.009 4.687 1.00 0.00 C ATOM 181 CG ASP A 957 0.879 9.350 4.086 1.00 0.00 C ATOM 182 OD1 ASP A 957 1.022 9.217 2.881 1.00 0.00 O ATOM 183 OD2 ASP A 957 1.760 9.731 4.839 1.00 0.00 O ATOM 0 H ASP A 957 -2.826 8.386 5.149 1.00 0.00 H new ATOM 0 HA ASP A 957 -1.558 9.558 2.913 1.00 0.00 H new ATOM 0 HB2 ASP A 957 -0.844 9.845 5.285 1.00 0.00 H new ATOM 0 HB3 ASP A 957 -0.387 8.155 5.357 1.00 0.00 H new ATOM 188 N GLU A 958 -1.265 6.296 3.262 1.00 0.00 N ATOM 189 CA GLU A 958 -0.842 5.075 2.586 1.00 0.00 C ATOM 190 C GLU A 958 -1.560 4.919 1.245 1.00 0.00 C ATOM 191 O GLU A 958 -0.942 4.561 0.243 1.00 0.00 O ATOM 192 CB GLU A 958 -1.130 3.862 3.477 1.00 0.00 C ATOM 193 CG GLU A 958 -0.272 2.673 3.035 1.00 0.00 C ATOM 194 CD GLU A 958 1.186 2.926 3.415 1.00 0.00 C ATOM 195 OE1 GLU A 958 1.439 3.923 4.068 1.00 0.00 O ATOM 196 OE2 GLU A 958 2.024 2.124 3.041 1.00 0.00 O ATOM 0 H GLU A 958 -1.783 6.144 4.127 1.00 0.00 H new ATOM 0 HA GLU A 958 0.229 5.139 2.396 1.00 0.00 H new ATOM 0 HB2 GLU A 958 -0.919 4.107 4.518 1.00 0.00 H new ATOM 0 HB3 GLU A 958 -2.187 3.600 3.419 1.00 0.00 H new ATOM 0 HG2 GLU A 958 -0.629 1.758 3.508 1.00 0.00 H new ATOM 0 HG3 GLU A 958 -0.358 2.529 1.958 1.00 0.00 H new ATOM 203 N TRP A 959 -2.862 5.195 1.223 1.00 0.00 N ATOM 204 CA TRP A 959 -3.622 5.081 -0.015 1.00 0.00 C ATOM 205 C TRP A 959 -3.101 6.093 -1.040 1.00 0.00 C ATOM 206 O TRP A 959 -2.828 5.745 -2.180 1.00 0.00 O ATOM 207 CB TRP A 959 -5.118 5.284 0.269 1.00 0.00 C ATOM 208 CG TRP A 959 -5.880 5.465 -0.999 1.00 0.00 C ATOM 209 CD1 TRP A 959 -5.909 4.593 -2.032 1.00 0.00 C ATOM 210 CD2 TRP A 959 -6.739 6.574 -1.370 1.00 0.00 C ATOM 211 NE1 TRP A 959 -6.737 5.101 -3.018 1.00 0.00 N ATOM 212 CE2 TRP A 959 -7.273 6.321 -2.653 1.00 0.00 C ATOM 213 CE3 TRP A 959 -7.101 7.761 -0.716 1.00 0.00 C ATOM 214 CZ2 TRP A 959 -8.143 7.223 -3.266 1.00 0.00 C ATOM 215 CZ3 TRP A 959 -7.973 8.672 -1.331 1.00 0.00 C ATOM 216 CH2 TRP A 959 -8.494 8.403 -2.604 1.00 0.00 C ATOM 0 H TRP A 959 -3.403 5.494 2.034 1.00 0.00 H new ATOM 0 HA TRP A 959 -3.494 4.083 -0.434 1.00 0.00 H new ATOM 0 HB2 TRP A 959 -5.509 4.424 0.813 1.00 0.00 H new ATOM 0 HB3 TRP A 959 -5.256 6.156 0.909 1.00 0.00 H new ATOM 0 HD1 TRP A 959 -5.375 3.656 -2.080 1.00 0.00 H new ATOM 0 HE1 TRP A 959 -6.928 4.633 -3.904 1.00 0.00 H new ATOM 0 HE3 TRP A 959 -6.706 7.975 0.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 959 -8.543 7.011 -4.246 1.00 0.00 H new ATOM 0 HZ3 TRP A 959 -8.244 9.585 -0.821 1.00 0.00 H new ATOM 0 HH2 TRP A 959 -9.166 9.107 -3.073 1.00 0.00 H new ATOM 227 N GLN A 960 -2.929 7.341 -0.635 1.00 0.00 N ATOM 228 CA GLN A 960 -2.407 8.338 -1.561 1.00 0.00 C ATOM 229 C GLN A 960 -1.051 7.875 -2.096 1.00 0.00 C ATOM 230 O GLN A 960 -0.734 8.037 -3.280 1.00 0.00 O ATOM 231 CB GLN A 960 -2.253 9.685 -0.852 1.00 0.00 C ATOM 232 CG GLN A 960 -3.634 10.222 -0.472 1.00 0.00 C ATOM 233 CD GLN A 960 -4.422 10.581 -1.727 1.00 0.00 C ATOM 234 OE1 GLN A 960 -4.054 11.508 -2.452 1.00 0.00 O ATOM 235 NE2 GLN A 960 -5.477 9.882 -2.046 1.00 0.00 N ATOM 0 H GLN A 960 -3.136 7.684 0.303 1.00 0.00 H new ATOM 0 HA GLN A 960 -3.104 8.456 -2.391 1.00 0.00 H new ATOM 0 HB2 GLN A 960 -1.638 9.570 0.040 1.00 0.00 H new ATOM 0 HB3 GLN A 960 -1.742 10.394 -1.503 1.00 0.00 H new ATOM 0 HG2 GLN A 960 -4.177 9.474 0.106 1.00 0.00 H new ATOM 0 HG3 GLN A 960 -3.528 11.101 0.164 1.00 0.00 H new ATOM 0 HE21 GLN A 960 -5.781 9.115 -1.446 1.00 0.00 H new ATOM 0 HE22 GLN A 960 -5.997 10.103 -2.895 1.00 0.00 H new ATOM 244 N ASP A 961 -0.259 7.288 -1.207 1.00 0.00 N ATOM 245 CA ASP A 961 1.060 6.795 -1.577 1.00 0.00 C ATOM 246 C ASP A 961 0.936 5.670 -2.604 1.00 0.00 C ATOM 247 O ASP A 961 1.775 5.541 -3.497 1.00 0.00 O ATOM 248 CB ASP A 961 1.790 6.278 -0.324 1.00 0.00 C ATOM 249 CG ASP A 961 2.493 7.418 0.418 1.00 0.00 C ATOM 250 OD1 ASP A 961 2.774 8.430 -0.205 1.00 0.00 O ATOM 251 OD2 ASP A 961 2.736 7.262 1.603 1.00 0.00 O ATOM 0 H ASP A 961 -0.507 7.143 -0.228 1.00 0.00 H new ATOM 0 HA ASP A 961 1.631 7.612 -2.018 1.00 0.00 H new ATOM 0 HB2 ASP A 961 1.076 5.793 0.342 1.00 0.00 H new ATOM 0 HB3 ASP A 961 2.521 5.523 -0.612 1.00 0.00 H new ATOM 256 N ILE A 962 -0.103 4.842 -2.474 1.00 0.00 N ATOM 257 CA ILE A 962 -0.277 3.739 -3.405 1.00 0.00 C ATOM 258 C ILE A 962 -0.606 4.303 -4.785 1.00 0.00 C ATOM 259 O ILE A 962 -0.151 3.780 -5.803 1.00 0.00 O ATOM 260 CB ILE A 962 -1.371 2.743 -2.891 1.00 0.00 C ATOM 261 CG1 ILE A 962 -0.920 1.285 -3.161 1.00 0.00 C ATOM 262 CG2 ILE A 962 -2.731 2.969 -3.591 1.00 0.00 C ATOM 263 CD1 ILE A 962 0.019 0.810 -2.045 1.00 0.00 C ATOM 0 H ILE A 962 -0.818 4.915 -1.750 1.00 0.00 H new ATOM 0 HA ILE A 962 0.647 3.166 -3.480 1.00 0.00 H new ATOM 0 HB ILE A 962 -1.494 2.920 -1.823 1.00 0.00 H new ATOM 0 HG12 ILE A 962 -1.790 0.631 -3.218 1.00 0.00 H new ATOM 0 HG13 ILE A 962 -0.413 1.225 -4.124 1.00 0.00 H new ATOM 0 HG21 ILE A 962 -3.461 2.258 -3.205 1.00 0.00 H new ATOM 0 HG22 ILE A 962 -3.076 3.985 -3.397 1.00 0.00 H new ATOM 0 HG23 ILE A 962 -2.616 2.824 -4.665 1.00 0.00 H new ATOM 0 HD11 ILE A 962 0.331 -0.215 -2.244 1.00 0.00 H new ATOM 0 HD12 ILE A 962 0.897 1.455 -2.009 1.00 0.00 H new ATOM 0 HD13 ILE A 962 -0.502 0.852 -1.089 1.00 0.00 H new ATOM 275 N ILE A 963 -1.393 5.374 -4.809 1.00 0.00 N ATOM 276 CA ILE A 963 -1.764 5.995 -6.075 1.00 0.00 C ATOM 277 C ILE A 963 -0.503 6.456 -6.778 1.00 0.00 C ATOM 278 O ILE A 963 -0.325 6.237 -7.977 1.00 0.00 O ATOM 279 CB ILE A 963 -2.662 7.207 -5.818 1.00 0.00 C ATOM 280 CG1 ILE A 963 -3.996 6.740 -5.246 1.00 0.00 C ATOM 281 CG2 ILE A 963 -2.907 7.972 -7.124 1.00 0.00 C ATOM 282 CD1 ILE A 963 -4.843 7.938 -4.786 1.00 0.00 C ATOM 0 H ILE A 963 -1.781 5.824 -3.980 1.00 0.00 H new ATOM 0 HA ILE A 963 -2.301 5.274 -6.691 1.00 0.00 H new ATOM 0 HB ILE A 963 -2.168 7.869 -5.107 1.00 0.00 H new ATOM 0 HG12 ILE A 963 -4.541 6.172 -6.000 1.00 0.00 H new ATOM 0 HG13 ILE A 963 -3.821 6.068 -4.405 1.00 0.00 H new ATOM 0 HG21 ILE A 963 -3.547 8.832 -6.927 1.00 0.00 H new ATOM 0 HG22 ILE A 963 -1.955 8.314 -7.530 1.00 0.00 H new ATOM 0 HG23 ILE A 963 -3.393 7.315 -7.845 1.00 0.00 H new ATOM 0 HD11 ILE A 963 -5.790 7.580 -4.382 1.00 0.00 H new ATOM 0 HD12 ILE A 963 -4.305 8.490 -4.015 1.00 0.00 H new ATOM 0 HD13 ILE A 963 -5.036 8.595 -5.634 1.00 0.00 H new ATOM 294 N ARG A 964 0.376 7.089 -6.016 1.00 0.00 N ATOM 295 CA ARG A 964 1.631 7.569 -6.569 1.00 0.00 C ATOM 296 C ARG A 964 2.432 6.386 -7.104 1.00 0.00 C ATOM 297 O ARG A 964 3.074 6.475 -8.152 1.00 0.00 O ATOM 298 CB ARG A 964 2.424 8.302 -5.486 1.00 0.00 C ATOM 299 CG ARG A 964 3.689 8.918 -6.088 1.00 0.00 C ATOM 300 CD ARG A 964 4.455 9.668 -4.998 1.00 0.00 C ATOM 301 NE ARG A 964 5.572 10.405 -5.585 1.00 0.00 N ATOM 302 CZ ARG A 964 5.410 11.635 -6.067 1.00 0.00 C ATOM 303 NH1 ARG A 964 4.235 12.202 -6.032 1.00 0.00 N ATOM 304 NH2 ARG A 964 6.429 12.270 -6.582 1.00 0.00 N ATOM 0 H ARG A 964 0.245 7.280 -5.023 1.00 0.00 H new ATOM 0 HA ARG A 964 1.432 8.263 -7.386 1.00 0.00 H new ATOM 0 HB2 ARG A 964 1.808 9.082 -5.038 1.00 0.00 H new ATOM 0 HB3 ARG A 964 2.691 7.609 -4.688 1.00 0.00 H new ATOM 0 HG2 ARG A 964 4.317 8.138 -6.519 1.00 0.00 H new ATOM 0 HG3 ARG A 964 3.426 9.599 -6.897 1.00 0.00 H new ATOM 0 HD2 ARG A 964 3.786 10.357 -4.481 1.00 0.00 H new ATOM 0 HD3 ARG A 964 4.825 8.964 -4.253 1.00 0.00 H new ATOM 0 HE ARG A 964 6.493 9.969 -5.626 1.00 0.00 H new ATOM 0 HH11 ARG A 964 3.439 11.702 -5.635 1.00 0.00 H new ATOM 0 HH12 ARG A 964 4.112 13.145 -6.402 1.00 0.00 H new ATOM 0 HH21 ARG A 964 7.345 11.823 -6.614 1.00 0.00 H new ATOM 0 HH22 ARG A 964 6.308 13.213 -6.952 1.00 0.00 H new ATOM 318 N ASP A 965 2.394 5.278 -6.366 1.00 0.00 N ATOM 319 CA ASP A 965 3.119 4.072 -6.759 1.00 0.00 C ATOM 320 C ASP A 965 2.636 3.516 -8.101 1.00 0.00 C ATOM 321 O ASP A 965 3.452 3.172 -8.957 1.00 0.00 O ATOM 322 CB ASP A 965 2.948 2.996 -5.689 1.00 0.00 C ATOM 323 CG ASP A 965 3.881 1.825 -5.979 1.00 0.00 C ATOM 324 OD1 ASP A 965 4.399 1.766 -7.084 1.00 0.00 O ATOM 325 OD2 ASP A 965 4.059 1.003 -5.099 1.00 0.00 O ATOM 0 H ASP A 965 1.870 5.191 -5.495 1.00 0.00 H new ATOM 0 HA ASP A 965 4.168 4.347 -6.865 1.00 0.00 H new ATOM 0 HB2 ASP A 965 3.166 3.411 -4.705 1.00 0.00 H new ATOM 0 HB3 ASP A 965 1.914 2.652 -5.668 1.00 0.00 H new ATOM 330 N TRP A 966 1.318 3.410 -8.290 1.00 0.00 N ATOM 331 CA TRP A 966 0.796 2.868 -9.545 1.00 0.00 C ATOM 332 C TRP A 966 0.892 3.900 -10.664 1.00 0.00 C ATOM 333 O TRP A 966 0.588 3.605 -11.820 1.00 0.00 O ATOM 334 CB TRP A 966 -0.670 2.442 -9.397 1.00 0.00 C ATOM 335 CG TRP A 966 -0.881 1.693 -8.125 1.00 0.00 C ATOM 336 CD1 TRP A 966 -1.704 2.089 -7.127 1.00 0.00 C ATOM 337 CD2 TRP A 966 -0.305 0.425 -7.694 1.00 0.00 C ATOM 338 NE1 TRP A 966 -1.667 1.153 -6.116 1.00 0.00 N ATOM 339 CE2 TRP A 966 -0.819 0.108 -6.417 1.00 0.00 C ATOM 340 CE3 TRP A 966 0.607 -0.474 -8.282 1.00 0.00 C ATOM 341 CZ2 TRP A 966 -0.446 -1.059 -5.739 1.00 0.00 C ATOM 342 CZ3 TRP A 966 0.985 -1.648 -7.605 1.00 0.00 C ATOM 343 CH2 TRP A 966 0.460 -1.937 -6.337 1.00 0.00 C ATOM 0 H TRP A 966 0.610 3.684 -7.609 1.00 0.00 H new ATOM 0 HA TRP A 966 1.403 1.997 -9.795 1.00 0.00 H new ATOM 0 HB2 TRP A 966 -1.312 3.322 -9.416 1.00 0.00 H new ATOM 0 HB3 TRP A 966 -0.959 1.818 -10.243 1.00 0.00 H new ATOM 0 HD1 TRP A 966 -2.295 2.993 -7.123 1.00 0.00 H new ATOM 0 HE1 TRP A 966 -2.202 1.225 -5.250 1.00 0.00 H new ATOM 0 HE3 TRP A 966 1.018 -0.261 -9.258 1.00 0.00 H new ATOM 0 HZ2 TRP A 966 -0.855 -1.278 -4.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 966 1.684 -2.331 -8.065 1.00 0.00 H new ATOM 0 HH2 TRP A 966 0.757 -2.839 -5.823 1.00 0.00 H new ATOM 354 N ARG A 967 1.324 5.105 -10.319 1.00 0.00 N ATOM 355 CA ARG A 967 1.464 6.171 -11.303 1.00 0.00 C ATOM 356 C ARG A 967 0.154 6.385 -12.060 1.00 0.00 C ATOM 357 O ARG A 967 0.126 7.047 -13.099 1.00 0.00 O ATOM 358 CB ARG A 967 2.583 5.813 -12.282 1.00 0.00 C ATOM 359 CG ARG A 967 3.868 5.568 -11.489 1.00 0.00 C ATOM 360 CD ARG A 967 5.011 5.201 -12.437 1.00 0.00 C ATOM 361 NE ARG A 967 6.164 4.740 -11.666 1.00 0.00 N ATOM 362 CZ ARG A 967 7.043 5.597 -11.152 1.00 0.00 C ATOM 363 NH1 ARG A 967 6.906 6.879 -11.357 1.00 0.00 N ATOM 364 NH2 ARG A 967 8.049 5.151 -10.450 1.00 0.00 N ATOM 0 H ARG A 967 1.583 5.369 -9.368 1.00 0.00 H new ATOM 0 HA ARG A 967 1.713 7.098 -10.786 1.00 0.00 H new ATOM 0 HB2 ARG A 967 2.316 4.924 -12.853 1.00 0.00 H new ATOM 0 HB3 ARG A 967 2.730 6.620 -13.000 1.00 0.00 H new ATOM 0 HG2 ARG A 967 4.129 6.461 -10.921 1.00 0.00 H new ATOM 0 HG3 ARG A 967 3.712 4.766 -10.768 1.00 0.00 H new ATOM 0 HD2 ARG A 967 4.688 4.421 -13.127 1.00 0.00 H new ATOM 0 HD3 ARG A 967 5.287 6.066 -13.040 1.00 0.00 H new ATOM 0 HE ARG A 967 6.298 3.740 -11.519 1.00 0.00 H new ATOM 0 HH11 ARG A 967 6.124 7.226 -11.912 1.00 0.00 H new ATOM 0 HH12 ARG A 967 7.581 7.534 -10.962 1.00 0.00 H new ATOM 0 HH21 ARG A 967 8.159 4.149 -10.297 1.00 0.00 H new ATOM 0 HH22 ARG A 967 8.725 5.805 -10.055 1.00 0.00 H new ATOM 378 N LYS A 968 -0.938 5.833 -11.522 1.00 0.00 N ATOM 379 CA LYS A 968 -2.261 5.980 -12.136 1.00 0.00 C ATOM 380 C LYS A 968 -3.330 6.046 -11.051 1.00 0.00 C ATOM 381 O LYS A 968 -3.144 5.517 -9.954 1.00 0.00 O ATOM 382 CB LYS A 968 -2.549 4.820 -13.093 1.00 0.00 C ATOM 383 CG LYS A 968 -2.682 3.515 -12.303 1.00 0.00 C ATOM 384 CD LYS A 968 -2.762 2.323 -13.269 1.00 0.00 C ATOM 385 CE LYS A 968 -4.131 2.287 -13.957 1.00 0.00 C ATOM 386 NZ LYS A 968 -4.284 0.991 -14.678 1.00 0.00 N ATOM 0 H LYS A 968 -0.932 5.281 -10.664 1.00 0.00 H new ATOM 0 HA LYS A 968 -2.276 6.906 -12.711 1.00 0.00 H new ATOM 0 HB2 LYS A 968 -3.466 5.014 -13.649 1.00 0.00 H new ATOM 0 HB3 LYS A 968 -1.746 4.732 -13.825 1.00 0.00 H new ATOM 0 HG2 LYS A 968 -1.829 3.396 -11.635 1.00 0.00 H new ATOM 0 HG3 LYS A 968 -3.574 3.548 -11.678 1.00 0.00 H new ATOM 0 HD2 LYS A 968 -1.973 2.399 -14.017 1.00 0.00 H new ATOM 0 HD3 LYS A 968 -2.596 1.393 -12.725 1.00 0.00 H new ATOM 0 HE2 LYS A 968 -4.925 2.402 -13.219 1.00 0.00 H new ATOM 0 HE3 LYS A 968 -4.222 3.119 -14.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 968 -5.212 0.962 -15.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 968 -3.533 0.900 -15.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 968 -4.214 0.206 -13.999 1.00 0.00 H new ATOM 400 N GLU A 969 -4.438 6.712 -11.353 1.00 0.00 N ATOM 401 CA GLU A 969 -5.518 6.861 -10.385 1.00 0.00 C ATOM 402 C GLU A 969 -6.272 5.546 -10.170 1.00 0.00 C ATOM 403 O GLU A 969 -6.574 4.823 -11.119 1.00 0.00 O ATOM 404 CB GLU A 969 -6.498 7.933 -10.866 1.00 0.00 C ATOM 405 CG GLU A 969 -7.548 8.191 -9.781 1.00 0.00 C ATOM 406 CD GLU A 969 -8.484 9.315 -10.212 1.00 0.00 C ATOM 407 OE1 GLU A 969 -8.456 9.669 -11.378 1.00 0.00 O ATOM 408 OE2 GLU A 969 -9.217 9.801 -9.367 1.00 0.00 O ATOM 0 H GLU A 969 -4.612 7.155 -12.255 1.00 0.00 H new ATOM 0 HA GLU A 969 -5.073 7.156 -9.435 1.00 0.00 H new ATOM 0 HB2 GLU A 969 -5.962 8.854 -11.094 1.00 0.00 H new ATOM 0 HB3 GLU A 969 -6.983 7.610 -11.787 1.00 0.00 H new ATOM 0 HG2 GLU A 969 -8.120 7.282 -9.595 1.00 0.00 H new ATOM 0 HG3 GLU A 969 -7.057 8.456 -8.845 1.00 0.00 H new ATOM 415 N MET A 970 -6.592 5.265 -8.910 1.00 0.00 N ATOM 416 CA MET A 970 -7.336 4.055 -8.541 1.00 0.00 C ATOM 417 C MET A 970 -8.381 4.418 -7.493 1.00 0.00 C ATOM 418 O MET A 970 -8.662 5.597 -7.274 1.00 0.00 O ATOM 419 CB MET A 970 -6.390 2.991 -7.960 1.00 0.00 C ATOM 420 CG MET A 970 -5.672 3.545 -6.705 1.00 0.00 C ATOM 421 SD MET A 970 -6.123 2.579 -5.233 1.00 0.00 S ATOM 422 CE MET A 970 -5.146 1.092 -5.577 1.00 0.00 C ATOM 0 H MET A 970 -6.348 5.861 -8.119 1.00 0.00 H new ATOM 0 HA MET A 970 -7.814 3.649 -9.433 1.00 0.00 H new ATOM 0 HB2 MET A 970 -6.954 2.095 -7.700 1.00 0.00 H new ATOM 0 HB3 MET A 970 -5.655 2.699 -8.710 1.00 0.00 H new ATOM 0 HG2 MET A 970 -4.593 3.511 -6.852 1.00 0.00 H new ATOM 0 HG3 MET A 970 -5.941 4.591 -6.557 1.00 0.00 H new ATOM 0 HE1 MET A 970 -5.814 0.268 -5.827 1.00 0.00 H new ATOM 0 HE2 MET A 970 -4.476 1.283 -6.415 1.00 0.00 H new ATOM 0 HE3 MET A 970 -4.560 0.830 -4.696 1.00 0.00 H new ATOM 432 N THR A 971 -8.953 3.405 -6.842 1.00 0.00 N ATOM 433 CA THR A 971 -9.968 3.635 -5.807 1.00 0.00 C ATOM 434 C THR A 971 -9.522 3.075 -4.466 1.00 0.00 C ATOM 435 O THR A 971 -8.712 2.151 -4.400 1.00 0.00 O ATOM 436 CB THR A 971 -11.285 2.972 -6.206 1.00 0.00 C ATOM 437 OG1 THR A 971 -11.092 1.574 -6.342 1.00 0.00 O ATOM 438 CG2 THR A 971 -11.765 3.561 -7.530 1.00 0.00 C ATOM 0 H THR A 971 -8.735 2.423 -7.009 1.00 0.00 H new ATOM 0 HA THR A 971 -10.106 4.712 -5.712 1.00 0.00 H new ATOM 0 HB THR A 971 -12.035 3.154 -5.436 1.00 0.00 H new ATOM 0 HG1 THR A 971 -11.627 1.241 -7.093 1.00 0.00 H new ATOM 0 HG21 THR A 971 -12.705 3.090 -7.818 1.00 0.00 H new ATOM 0 HG22 THR A 971 -11.917 4.634 -7.417 1.00 0.00 H new ATOM 0 HG23 THR A 971 -11.017 3.379 -8.302 1.00 0.00 H new ATOM 446 N VAL A 972 -10.094 3.618 -3.400 1.00 0.00 N ATOM 447 CA VAL A 972 -9.791 3.147 -2.058 1.00 0.00 C ATOM 448 C VAL A 972 -10.212 1.693 -1.938 1.00 0.00 C ATOM 449 O VAL A 972 -9.500 0.878 -1.366 1.00 0.00 O ATOM 450 CB VAL A 972 -10.543 3.991 -1.014 1.00 0.00 C ATOM 451 CG1 VAL A 972 -10.582 3.250 0.341 1.00 0.00 C ATOM 452 CG2 VAL A 972 -9.822 5.336 -0.832 1.00 0.00 C ATOM 0 H VAL A 972 -10.768 4.383 -3.439 1.00 0.00 H new ATOM 0 HA VAL A 972 -8.720 3.241 -1.876 1.00 0.00 H new ATOM 0 HB VAL A 972 -11.563 4.158 -1.361 1.00 0.00 H new ATOM 0 HG11 VAL A 972 -11.116 3.857 1.072 1.00 0.00 H new ATOM 0 HG12 VAL A 972 -11.093 2.295 0.219 1.00 0.00 H new ATOM 0 HG13 VAL A 972 -9.564 3.075 0.689 1.00 0.00 H new ATOM 0 HG21 VAL A 972 -10.353 5.936 -0.093 1.00 0.00 H new ATOM 0 HG22 VAL A 972 -8.802 5.159 -0.491 1.00 0.00 H new ATOM 0 HG23 VAL A 972 -9.799 5.868 -1.783 1.00 0.00 H new ATOM 462 N GLN A 973 -11.381 1.382 -2.477 1.00 0.00 N ATOM 463 CA GLN A 973 -11.903 0.034 -2.416 1.00 0.00 C ATOM 464 C GLN A 973 -10.848 -0.979 -2.843 1.00 0.00 C ATOM 465 O GLN A 973 -10.622 -1.974 -2.158 1.00 0.00 O ATOM 466 CB GLN A 973 -13.103 -0.068 -3.352 1.00 0.00 C ATOM 467 CG GLN A 973 -14.300 0.674 -2.757 1.00 0.00 C ATOM 468 CD GLN A 973 -15.447 0.685 -3.759 1.00 0.00 C ATOM 469 OE1 GLN A 973 -15.232 0.469 -4.952 1.00 0.00 O ATOM 470 NE2 GLN A 973 -16.660 0.932 -3.346 1.00 0.00 N ATOM 0 H GLN A 973 -11.983 2.048 -2.961 1.00 0.00 H new ATOM 0 HA GLN A 973 -12.195 -0.185 -1.389 1.00 0.00 H new ATOM 0 HB2 GLN A 973 -12.851 0.354 -4.325 1.00 0.00 H new ATOM 0 HB3 GLN A 973 -13.359 -1.115 -3.515 1.00 0.00 H new ATOM 0 HG2 GLN A 973 -14.617 0.191 -1.833 1.00 0.00 H new ATOM 0 HG3 GLN A 973 -14.017 1.695 -2.502 1.00 0.00 H new ATOM 0 HE21 GLN A 973 -16.836 1.111 -2.357 1.00 0.00 H new ATOM 0 HE22 GLN A 973 -17.432 0.946 -4.012 1.00 0.00 H new ATOM 479 N GLN A 974 -10.199 -0.724 -3.969 1.00 0.00 N ATOM 480 CA GLN A 974 -9.165 -1.628 -4.458 1.00 0.00 C ATOM 481 C GLN A 974 -8.051 -1.756 -3.414 1.00 0.00 C ATOM 482 O GLN A 974 -7.599 -2.857 -3.107 1.00 0.00 O ATOM 483 CB GLN A 974 -8.598 -1.089 -5.782 1.00 0.00 C ATOM 484 CG GLN A 974 -9.477 -1.522 -6.964 1.00 0.00 C ATOM 485 CD GLN A 974 -10.960 -1.315 -6.657 1.00 0.00 C ATOM 486 OE1 GLN A 974 -11.667 -0.516 -7.410 1.00 0.00 O flip ATOM 487 NE2 GLN A 974 -11.495 -1.897 -5.715 1.00 0.00 N flip ATOM 0 H GLN A 974 -10.366 0.092 -4.557 1.00 0.00 H new ATOM 0 HA GLN A 974 -9.595 -2.615 -4.631 1.00 0.00 H new ATOM 0 HB2 GLN A 974 -8.542 -0.001 -5.743 1.00 0.00 H new ATOM 0 HB3 GLN A 974 -7.582 -1.456 -5.924 1.00 0.00 H new ATOM 0 HG2 GLN A 974 -9.204 -0.951 -7.852 1.00 0.00 H new ATOM 0 HG3 GLN A 974 -9.293 -2.572 -7.191 1.00 0.00 H new ATOM 0 HE21 GLN A 974 -10.947 -2.522 -5.124 1.00 0.00 H new ATOM 0 HE22 GLN A 974 -12.487 -1.755 -5.525 1.00 0.00 H new ATOM 496 N PHE A 975 -7.626 -0.623 -2.866 1.00 0.00 N ATOM 497 CA PHE A 975 -6.577 -0.615 -1.846 1.00 0.00 C ATOM 498 C PHE A 975 -7.031 -1.378 -0.597 1.00 0.00 C ATOM 499 O PHE A 975 -6.305 -2.218 -0.067 1.00 0.00 O ATOM 500 CB PHE A 975 -6.244 0.839 -1.492 1.00 0.00 C ATOM 501 CG PHE A 975 -5.366 0.898 -0.259 1.00 0.00 C ATOM 502 CD1 PHE A 975 -4.018 0.521 -0.332 1.00 0.00 C ATOM 503 CD2 PHE A 975 -5.900 1.331 0.959 1.00 0.00 C ATOM 504 CE1 PHE A 975 -3.212 0.578 0.813 1.00 0.00 C ATOM 505 CE2 PHE A 975 -5.097 1.387 2.102 1.00 0.00 C ATOM 506 CZ PHE A 975 -3.752 1.011 2.030 1.00 0.00 C ATOM 0 H PHE A 975 -7.988 0.299 -3.108 1.00 0.00 H new ATOM 0 HA PHE A 975 -5.688 -1.112 -2.235 1.00 0.00 H new ATOM 0 HB2 PHE A 975 -5.736 1.316 -2.330 1.00 0.00 H new ATOM 0 HB3 PHE A 975 -7.164 1.397 -1.317 1.00 0.00 H new ATOM 0 HD1 PHE A 975 -3.601 0.187 -1.270 1.00 0.00 H new ATOM 0 HD2 PHE A 975 -6.938 1.624 1.017 1.00 0.00 H new ATOM 0 HE1 PHE A 975 -2.173 0.288 0.757 1.00 0.00 H new ATOM 0 HE2 PHE A 975 -5.515 1.721 3.040 1.00 0.00 H new ATOM 0 HZ PHE A 975 -3.131 1.055 2.912 1.00 0.00 H new ATOM 516 N LEU A 976 -8.240 -1.072 -0.142 1.00 0.00 N ATOM 517 CA LEU A 976 -8.814 -1.707 1.040 1.00 0.00 C ATOM 518 C LEU A 976 -8.975 -3.211 0.809 1.00 0.00 C ATOM 519 O LEU A 976 -8.723 -4.022 1.698 1.00 0.00 O ATOM 520 CB LEU A 976 -10.172 -1.047 1.344 1.00 0.00 C ATOM 521 CG LEU A 976 -10.852 -1.692 2.557 1.00 0.00 C ATOM 522 CD1 LEU A 976 -10.063 -1.391 3.834 1.00 0.00 C ATOM 523 CD2 LEU A 976 -12.275 -1.140 2.689 1.00 0.00 C ATOM 0 H LEU A 976 -8.849 -0.380 -0.579 1.00 0.00 H new ATOM 0 HA LEU A 976 -8.150 -1.574 1.894 1.00 0.00 H new ATOM 0 HB2 LEU A 976 -10.027 0.017 1.530 1.00 0.00 H new ATOM 0 HB3 LEU A 976 -10.822 -1.132 0.473 1.00 0.00 H new ATOM 0 HG LEU A 976 -10.885 -2.772 2.415 1.00 0.00 H new ATOM 0 HD11 LEU A 976 -10.559 -1.856 4.686 1.00 0.00 H new ATOM 0 HD12 LEU A 976 -9.053 -1.790 3.740 1.00 0.00 H new ATOM 0 HD13 LEU A 976 -10.015 -0.313 3.986 1.00 0.00 H new ATOM 0 HD21 LEU A 976 -12.764 -1.595 3.550 1.00 0.00 H new ATOM 0 HD22 LEU A 976 -12.235 -0.059 2.824 1.00 0.00 H new ATOM 0 HD23 LEU A 976 -12.840 -1.372 1.787 1.00 0.00 H new ATOM 535 N ASP A 977 -9.403 -3.576 -0.383 1.00 0.00 N ATOM 536 CA ASP A 977 -9.579 -4.982 -0.719 1.00 0.00 C ATOM 537 C ASP A 977 -8.215 -5.663 -0.794 1.00 0.00 C ATOM 538 O ASP A 977 -8.045 -6.812 -0.380 1.00 0.00 O ATOM 539 CB ASP A 977 -10.287 -5.104 -2.069 1.00 0.00 C ATOM 540 CG ASP A 977 -10.680 -6.556 -2.328 1.00 0.00 C ATOM 541 OD1 ASP A 977 -10.262 -7.407 -1.563 1.00 0.00 O ATOM 542 OD2 ASP A 977 -11.390 -6.793 -3.291 1.00 0.00 O ATOM 0 H ASP A 977 -9.635 -2.926 -1.134 1.00 0.00 H new ATOM 0 HA ASP A 977 -10.183 -5.464 0.050 1.00 0.00 H new ATOM 0 HB2 ASP A 977 -11.175 -4.472 -2.081 1.00 0.00 H new ATOM 0 HB3 ASP A 977 -9.632 -4.749 -2.865 1.00 0.00 H new ATOM 547 N LEU A 978 -7.248 -4.929 -1.341 1.00 0.00 N ATOM 548 CA LEU A 978 -5.887 -5.431 -1.500 1.00 0.00 C ATOM 549 C LEU A 978 -5.233 -5.717 -0.154 1.00 0.00 C ATOM 550 O LEU A 978 -4.649 -6.782 0.049 1.00 0.00 O ATOM 551 CB LEU A 978 -5.068 -4.381 -2.261 1.00 0.00 C ATOM 552 CG LEU A 978 -3.585 -4.768 -2.314 1.00 0.00 C ATOM 553 CD1 LEU A 978 -3.422 -6.177 -2.891 1.00 0.00 C ATOM 554 CD2 LEU A 978 -2.856 -3.766 -3.211 1.00 0.00 C ATOM 0 H LEU A 978 -7.385 -3.978 -1.683 1.00 0.00 H new ATOM 0 HA LEU A 978 -5.921 -6.369 -2.054 1.00 0.00 H new ATOM 0 HB2 LEU A 978 -5.456 -4.277 -3.274 1.00 0.00 H new ATOM 0 HB3 LEU A 978 -5.176 -3.410 -1.777 1.00 0.00 H new ATOM 0 HG LEU A 978 -3.168 -4.754 -1.307 1.00 0.00 H new ATOM 0 HD11 LEU A 978 -2.364 -6.437 -2.922 1.00 0.00 H new ATOM 0 HD12 LEU A 978 -3.953 -6.891 -2.262 1.00 0.00 H new ATOM 0 HD13 LEU A 978 -3.833 -6.207 -3.900 1.00 0.00 H new ATOM 0 HD21 LEU A 978 -1.798 -4.025 -3.261 1.00 0.00 H new ATOM 0 HD22 LEU A 978 -3.285 -3.795 -4.213 1.00 0.00 H new ATOM 0 HD23 LEU A 978 -2.965 -2.763 -2.799 1.00 0.00 H new ATOM 566 N LYS A 979 -5.325 -4.756 0.763 1.00 0.00 N ATOM 567 CA LYS A 979 -4.725 -4.923 2.073 1.00 0.00 C ATOM 568 C LYS A 979 -5.485 -5.974 2.869 1.00 0.00 C ATOM 569 O LYS A 979 -4.887 -6.837 3.487 1.00 0.00 O ATOM 570 CB LYS A 979 -4.690 -3.573 2.807 1.00 0.00 C ATOM 571 CG LYS A 979 -6.062 -3.217 3.365 1.00 0.00 C ATOM 572 CD LYS A 979 -6.017 -1.797 3.941 1.00 0.00 C ATOM 573 CE LYS A 979 -4.984 -1.714 5.080 1.00 0.00 C ATOM 574 NZ LYS A 979 -3.650 -1.355 4.523 1.00 0.00 N ATOM 0 H LYS A 979 -5.804 -3.867 0.621 1.00 0.00 H new ATOM 0 HA LYS A 979 -3.699 -5.272 1.961 1.00 0.00 H new ATOM 0 HB2 LYS A 979 -3.964 -3.615 3.619 1.00 0.00 H new ATOM 0 HB3 LYS A 979 -4.358 -2.792 2.123 1.00 0.00 H new ATOM 0 HG2 LYS A 979 -6.815 -3.280 2.580 1.00 0.00 H new ATOM 0 HG3 LYS A 979 -6.349 -3.928 4.140 1.00 0.00 H new ATOM 0 HD2 LYS A 979 -5.760 -1.087 3.155 1.00 0.00 H new ATOM 0 HD3 LYS A 979 -7.002 -1.517 4.314 1.00 0.00 H new ATOM 0 HE2 LYS A 979 -5.295 -0.969 5.813 1.00 0.00 H new ATOM 0 HE3 LYS A 979 -4.926 -2.669 5.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 979 -2.994 -2.152 4.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 979 -3.743 -1.143 3.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 979 -3.280 -0.519 5.019 1.00 0.00 H new ATOM 588 N GLU A 980 -6.804 -5.910 2.845 1.00 0.00 N ATOM 589 CA GLU A 980 -7.596 -6.885 3.583 1.00 0.00 C ATOM 590 C GLU A 980 -7.187 -8.307 3.206 1.00 0.00 C ATOM 591 O GLU A 980 -6.882 -9.126 4.076 1.00 0.00 O ATOM 592 CB GLU A 980 -9.089 -6.686 3.292 1.00 0.00 C ATOM 593 CG GLU A 980 -9.908 -7.656 4.148 1.00 0.00 C ATOM 594 CD GLU A 980 -11.398 -7.434 3.915 1.00 0.00 C ATOM 595 OE1 GLU A 980 -11.749 -6.386 3.399 1.00 0.00 O ATOM 596 OE2 GLU A 980 -12.168 -8.319 4.249 1.00 0.00 O ATOM 0 H GLU A 980 -7.343 -5.210 2.335 1.00 0.00 H new ATOM 0 HA GLU A 980 -7.413 -6.736 4.647 1.00 0.00 H new ATOM 0 HB2 GLU A 980 -9.379 -5.658 3.509 1.00 0.00 H new ATOM 0 HB3 GLU A 980 -9.291 -6.858 2.235 1.00 0.00 H new ATOM 0 HG2 GLU A 980 -9.643 -8.684 3.900 1.00 0.00 H new ATOM 0 HG3 GLU A 980 -9.672 -7.511 5.202 1.00 0.00 H new ATOM 603 N ARG A 981 -7.178 -8.607 1.910 1.00 0.00 N ATOM 604 CA ARG A 981 -6.805 -9.944 1.460 1.00 0.00 C ATOM 605 C ARG A 981 -5.366 -10.282 1.849 1.00 0.00 C ATOM 606 O ARG A 981 -5.091 -11.365 2.368 1.00 0.00 O ATOM 607 CB ARG A 981 -6.951 -10.042 -0.060 1.00 0.00 C ATOM 608 CG ARG A 981 -8.431 -10.070 -0.440 1.00 0.00 C ATOM 609 CD ARG A 981 -8.562 -10.129 -1.964 1.00 0.00 C ATOM 610 NE ARG A 981 -9.968 -10.172 -2.347 1.00 0.00 N ATOM 611 CZ ARG A 981 -10.334 -10.456 -3.592 1.00 0.00 C ATOM 612 NH1 ARG A 981 -9.428 -10.678 -4.504 1.00 0.00 N ATOM 613 NH2 ARG A 981 -11.601 -10.498 -3.904 1.00 0.00 N ATOM 0 H ARG A 981 -7.420 -7.955 1.164 1.00 0.00 H new ATOM 0 HA ARG A 981 -7.472 -10.656 1.946 1.00 0.00 H new ATOM 0 HB2 ARG A 981 -6.460 -9.193 -0.537 1.00 0.00 H new ATOM 0 HB3 ARG A 981 -6.456 -10.942 -0.424 1.00 0.00 H new ATOM 0 HG2 ARG A 981 -8.918 -10.934 0.012 1.00 0.00 H new ATOM 0 HG3 ARG A 981 -8.934 -9.183 -0.055 1.00 0.00 H new ATOM 0 HD2 ARG A 981 -8.082 -9.259 -2.412 1.00 0.00 H new ATOM 0 HD3 ARG A 981 -8.046 -11.010 -2.347 1.00 0.00 H new ATOM 0 HE ARG A 981 -10.684 -9.980 -1.646 1.00 0.00 H new ATOM 0 HH11 ARG A 981 -8.438 -10.634 -4.261 1.00 0.00 H new ATOM 0 HH12 ARG A 981 -9.709 -10.896 -5.460 1.00 0.00 H new ATOM 0 HH21 ARG A 981 -12.308 -10.313 -3.192 1.00 0.00 H new ATOM 0 HH22 ARG A 981 -11.884 -10.716 -4.859 1.00 0.00 H new ATOM 627 N ALA A 982 -4.446 -9.360 1.586 1.00 0.00 N ATOM 628 CA ALA A 982 -3.040 -9.594 1.902 1.00 0.00 C ATOM 629 C ALA A 982 -2.835 -9.814 3.391 1.00 0.00 C ATOM 630 O ALA A 982 -2.180 -10.770 3.809 1.00 0.00 O ATOM 631 CB ALA A 982 -2.204 -8.397 1.450 1.00 0.00 C ATOM 0 H ALA A 982 -4.644 -8.454 1.160 1.00 0.00 H new ATOM 0 HA ALA A 982 -2.723 -10.494 1.375 1.00 0.00 H new ATOM 0 HB1 ALA A 982 -1.155 -8.575 1.688 1.00 0.00 H new ATOM 0 HB2 ALA A 982 -2.314 -8.262 0.374 1.00 0.00 H new ATOM 0 HB3 ALA A 982 -2.545 -7.499 1.966 1.00 0.00 H new ATOM 637 N LEU A 983 -3.384 -8.914 4.185 1.00 0.00 N ATOM 638 CA LEU A 983 -3.247 -9.002 5.620 1.00 0.00 C ATOM 639 C LEU A 983 -3.932 -10.266 6.140 1.00 0.00 C ATOM 640 O LEU A 983 -3.582 -10.775 7.206 1.00 0.00 O ATOM 641 CB LEU A 983 -3.846 -7.750 6.288 1.00 0.00 C ATOM 642 CG LEU A 983 -2.805 -6.620 6.375 1.00 0.00 C ATOM 643 CD1 LEU A 983 -2.070 -6.434 5.037 1.00 0.00 C ATOM 644 CD2 LEU A 983 -3.521 -5.321 6.758 1.00 0.00 C ATOM 0 H LEU A 983 -3.928 -8.116 3.858 1.00 0.00 H new ATOM 0 HA LEU A 983 -2.187 -9.055 5.870 1.00 0.00 H new ATOM 0 HB2 LEU A 983 -4.711 -7.409 5.720 1.00 0.00 H new ATOM 0 HB3 LEU A 983 -4.200 -8.001 7.288 1.00 0.00 H new ATOM 0 HG LEU A 983 -2.063 -6.882 7.129 1.00 0.00 H new ATOM 0 HD11 LEU A 983 -1.341 -5.629 5.131 1.00 0.00 H new ATOM 0 HD12 LEU A 983 -1.557 -7.358 4.772 1.00 0.00 H new ATOM 0 HD13 LEU A 983 -2.790 -6.183 4.258 1.00 0.00 H new ATOM 0 HD21 LEU A 983 -2.795 -4.511 6.823 1.00 0.00 H new ATOM 0 HD22 LEU A 983 -4.267 -5.080 6.001 1.00 0.00 H new ATOM 0 HD23 LEU A 983 -4.012 -5.447 7.723 1.00 0.00 H new ATOM 656 N SER A 984 -4.912 -10.762 5.388 1.00 0.00 N ATOM 657 CA SER A 984 -5.636 -11.962 5.795 1.00 0.00 C ATOM 658 C SER A 984 -4.819 -13.213 5.483 1.00 0.00 C ATOM 659 O SER A 984 -5.225 -14.329 5.808 1.00 0.00 O ATOM 660 CB SER A 984 -6.989 -12.033 5.086 1.00 0.00 C ATOM 661 OG SER A 984 -7.834 -11.010 5.595 1.00 0.00 O ATOM 0 H SER A 984 -5.220 -10.357 4.504 1.00 0.00 H new ATOM 0 HA SER A 984 -5.803 -11.912 6.871 1.00 0.00 H new ATOM 0 HB2 SER A 984 -6.857 -11.912 4.011 1.00 0.00 H new ATOM 0 HB3 SER A 984 -7.445 -13.010 5.243 1.00 0.00 H new ATOM 0 HG SER A 984 -7.513 -10.137 5.287 1.00 0.00 H new ATOM 667 N GLY A 985 -3.651 -13.017 4.871 1.00 0.00 N ATOM 668 CA GLY A 985 -2.761 -14.134 4.540 1.00 0.00 C ATOM 669 C GLY A 985 -2.947 -14.618 3.103 1.00 0.00 C ATOM 670 O GLY A 985 -2.626 -15.764 2.787 1.00 0.00 O ATOM 0 H GLY A 985 -3.299 -12.100 4.595 1.00 0.00 H new ATOM 0 HA2 GLY A 985 -1.726 -13.826 4.686 1.00 0.00 H new ATOM 0 HA3 GLY A 985 -2.948 -14.960 5.226 1.00 0.00 H new ATOM 674 N ALA A 986 -3.448 -13.745 2.234 1.00 0.00 N ATOM 675 CA ALA A 986 -3.645 -14.111 0.833 1.00 0.00 C ATOM 676 C ALA A 986 -2.307 -14.323 0.152 1.00 0.00 C ATOM 677 O ALA A 986 -1.325 -13.653 0.473 1.00 0.00 O ATOM 678 CB ALA A 986 -4.395 -13.008 0.098 1.00 0.00 C ATOM 0 H ALA A 986 -3.722 -12.791 2.469 1.00 0.00 H new ATOM 0 HA ALA A 986 -4.225 -15.033 0.803 1.00 0.00 H new ATOM 0 HB1 ALA A 986 -4.534 -13.295 -0.944 1.00 0.00 H new ATOM 0 HB2 ALA A 986 -5.368 -12.856 0.565 1.00 0.00 H new ATOM 0 HB3 ALA A 986 -3.820 -12.083 0.146 1.00 0.00 H new ATOM 684 N SER A 987 -2.270 -15.254 -0.798 1.00 0.00 N ATOM 685 CA SER A 987 -1.039 -15.539 -1.530 1.00 0.00 C ATOM 686 C SER A 987 -1.097 -14.940 -2.931 1.00 0.00 C ATOM 687 O SER A 987 -0.125 -15.008 -3.682 1.00 0.00 O ATOM 688 CB SER A 987 -0.828 -17.050 -1.619 1.00 0.00 C ATOM 689 OG SER A 987 -1.907 -17.635 -2.336 1.00 0.00 O ATOM 0 H SER A 987 -3.071 -15.820 -1.077 1.00 0.00 H new ATOM 0 HA SER A 987 -0.203 -15.088 -0.995 1.00 0.00 H new ATOM 0 HB2 SER A 987 0.116 -17.268 -2.119 1.00 0.00 H new ATOM 0 HB3 SER A 987 -0.766 -17.479 -0.619 1.00 0.00 H new ATOM 0 HG SER A 987 -1.773 -18.604 -2.396 1.00 0.00 H new ATOM 695 N ASP A 988 -2.233 -14.337 -3.273 1.00 0.00 N ATOM 696 CA ASP A 988 -2.391 -13.711 -4.584 1.00 0.00 C ATOM 697 C ASP A 988 -1.123 -12.928 -4.931 1.00 0.00 C ATOM 698 O ASP A 988 -0.448 -12.433 -4.033 1.00 0.00 O ATOM 699 CB ASP A 988 -3.588 -12.758 -4.553 1.00 0.00 C ATOM 700 CG ASP A 988 -4.889 -13.544 -4.427 1.00 0.00 C ATOM 701 OD1 ASP A 988 -5.175 -14.007 -3.335 1.00 0.00 O ATOM 702 OD2 ASP A 988 -5.583 -13.667 -5.423 1.00 0.00 O ATOM 0 H ASP A 988 -3.051 -14.268 -2.667 1.00 0.00 H new ATOM 0 HA ASP A 988 -2.560 -14.481 -5.337 1.00 0.00 H new ATOM 0 HB2 ASP A 988 -3.490 -12.068 -3.715 1.00 0.00 H new ATOM 0 HB3 ASP A 988 -3.606 -12.156 -5.462 1.00 0.00 H new ATOM 707 N PRO A 989 -0.779 -12.797 -6.188 1.00 0.00 N ATOM 708 CA PRO A 989 0.452 -12.050 -6.587 1.00 0.00 C ATOM 709 C PRO A 989 0.399 -10.609 -6.084 1.00 0.00 C ATOM 710 O PRO A 989 1.415 -10.014 -5.726 1.00 0.00 O ATOM 711 CB PRO A 989 0.449 -12.124 -8.128 1.00 0.00 C ATOM 712 CG PRO A 989 -0.960 -12.471 -8.502 1.00 0.00 C ATOM 713 CD PRO A 989 -1.501 -13.322 -7.357 1.00 0.00 C ATOM 0 HA PRO A 989 1.363 -12.469 -6.161 1.00 0.00 H new ATOM 0 HB2 PRO A 989 0.751 -11.174 -8.568 1.00 0.00 H new ATOM 0 HB3 PRO A 989 1.149 -12.878 -8.487 1.00 0.00 H new ATOM 0 HG2 PRO A 989 -1.561 -11.572 -8.637 1.00 0.00 H new ATOM 0 HG3 PRO A 989 -0.990 -13.019 -9.444 1.00 0.00 H new ATOM 0 HD2 PRO A 989 -2.580 -13.213 -7.248 1.00 0.00 H new ATOM 0 HD3 PRO A 989 -1.302 -14.382 -7.512 1.00 0.00 H new ATOM 721 N ASP A 990 -0.802 -10.063 -6.043 1.00 0.00 N ATOM 722 CA ASP A 990 -0.994 -8.704 -5.571 1.00 0.00 C ATOM 723 C ASP A 990 -0.648 -8.600 -4.083 1.00 0.00 C ATOM 724 O ASP A 990 -0.083 -7.603 -3.636 1.00 0.00 O ATOM 725 CB ASP A 990 -2.450 -8.289 -5.782 1.00 0.00 C ATOM 726 CG ASP A 990 -2.740 -8.120 -7.269 1.00 0.00 C ATOM 727 OD1 ASP A 990 -1.800 -8.165 -8.048 1.00 0.00 O ATOM 728 OD2 ASP A 990 -3.900 -7.959 -7.609 1.00 0.00 O ATOM 0 H ASP A 990 -1.658 -10.538 -6.330 1.00 0.00 H new ATOM 0 HA ASP A 990 -0.336 -8.043 -6.134 1.00 0.00 H new ATOM 0 HB2 ASP A 990 -3.115 -9.041 -5.358 1.00 0.00 H new ATOM 0 HB3 ASP A 990 -2.649 -7.355 -5.257 1.00 0.00 H new ATOM 733 N SER A 991 -1.015 -9.629 -3.316 1.00 0.00 N ATOM 734 CA SER A 991 -0.768 -9.635 -1.877 1.00 0.00 C ATOM 735 C SER A 991 0.718 -9.681 -1.540 1.00 0.00 C ATOM 736 O SER A 991 1.203 -8.870 -0.751 1.00 0.00 O ATOM 737 CB SER A 991 -1.471 -10.828 -1.235 1.00 0.00 C ATOM 738 OG SER A 991 -0.896 -11.085 0.040 1.00 0.00 O ATOM 0 H SER A 991 -1.482 -10.465 -3.668 1.00 0.00 H new ATOM 0 HA SER A 991 -1.167 -8.702 -1.480 1.00 0.00 H new ATOM 0 HB2 SER A 991 -2.537 -10.623 -1.131 1.00 0.00 H new ATOM 0 HB3 SER A 991 -1.376 -11.707 -1.873 1.00 0.00 H new ATOM 0 HG SER A 991 -0.743 -12.048 0.142 1.00 0.00 H new ATOM 744 N GLN A 992 1.446 -10.630 -2.127 1.00 0.00 N ATOM 745 CA GLN A 992 2.871 -10.737 -1.842 1.00 0.00 C ATOM 746 C GLN A 992 3.583 -9.483 -2.339 1.00 0.00 C ATOM 747 O GLN A 992 4.484 -8.969 -1.676 1.00 0.00 O ATOM 748 CB GLN A 992 3.465 -12.005 -2.482 1.00 0.00 C ATOM 749 CG GLN A 992 2.718 -12.344 -3.773 1.00 0.00 C ATOM 750 CD GLN A 992 3.548 -13.282 -4.644 1.00 0.00 C ATOM 751 OE1 GLN A 992 4.778 -13.228 -4.623 1.00 0.00 O ATOM 752 NE2 GLN A 992 2.943 -14.149 -5.408 1.00 0.00 N ATOM 0 H GLN A 992 1.082 -11.318 -2.786 1.00 0.00 H new ATOM 0 HA GLN A 992 3.015 -10.820 -0.765 1.00 0.00 H new ATOM 0 HB2 GLN A 992 4.523 -11.852 -2.695 1.00 0.00 H new ATOM 0 HB3 GLN A 992 3.397 -12.840 -1.784 1.00 0.00 H new ATOM 0 HG2 GLN A 992 1.762 -12.811 -3.535 1.00 0.00 H new ATOM 0 HG3 GLN A 992 2.497 -11.429 -4.323 1.00 0.00 H new ATOM 0 HE21 GLN A 992 1.924 -14.192 -5.423 1.00 0.00 H new ATOM 0 HE22 GLN A 992 3.489 -14.784 -5.990 1.00 0.00 H new ATOM 761 N ARG A 993 3.158 -8.975 -3.493 1.00 0.00 N ATOM 762 CA ARG A 993 3.752 -7.758 -4.033 1.00 0.00 C ATOM 763 C ARG A 993 3.464 -6.586 -3.101 1.00 0.00 C ATOM 764 O ARG A 993 4.326 -5.745 -2.862 1.00 0.00 O ATOM 765 CB ARG A 993 3.200 -7.466 -5.431 1.00 0.00 C ATOM 766 CG ARG A 993 3.832 -8.422 -6.446 1.00 0.00 C ATOM 767 CD ARG A 993 3.232 -8.167 -7.829 1.00 0.00 C ATOM 768 NE ARG A 993 3.866 -9.020 -8.826 1.00 0.00 N ATOM 769 CZ ARG A 993 3.445 -9.035 -10.086 1.00 0.00 C ATOM 770 NH1 ARG A 993 2.436 -8.287 -10.444 1.00 0.00 N ATOM 771 NH2 ARG A 993 4.039 -9.794 -10.965 1.00 0.00 N ATOM 0 H ARG A 993 2.416 -9.380 -4.064 1.00 0.00 H new ATOM 0 HA ARG A 993 4.830 -7.898 -4.110 1.00 0.00 H new ATOM 0 HB2 ARG A 993 2.116 -7.580 -5.436 1.00 0.00 H new ATOM 0 HB3 ARG A 993 3.413 -6.434 -5.708 1.00 0.00 H new ATOM 0 HG2 ARG A 993 4.912 -8.277 -6.474 1.00 0.00 H new ATOM 0 HG3 ARG A 993 3.656 -9.455 -6.147 1.00 0.00 H new ATOM 0 HD2 ARG A 993 2.159 -8.359 -7.807 1.00 0.00 H new ATOM 0 HD3 ARG A 993 3.363 -7.120 -8.101 1.00 0.00 H new ATOM 0 HE ARG A 993 4.647 -9.616 -8.552 1.00 0.00 H new ATOM 0 HH11 ARG A 993 1.973 -7.693 -9.757 1.00 0.00 H new ATOM 0 HH12 ARG A 993 2.111 -8.297 -11.411 1.00 0.00 H new ATOM 0 HH21 ARG A 993 4.828 -10.377 -10.685 1.00 0.00 H new ATOM 0 HH22 ARG A 993 3.715 -9.804 -11.932 1.00 0.00 H new ATOM 785 N TYR A 994 2.250 -6.547 -2.563 1.00 0.00 N ATOM 786 CA TYR A 994 1.869 -5.481 -1.641 1.00 0.00 C ATOM 787 C TYR A 994 2.752 -5.541 -0.402 1.00 0.00 C ATOM 788 O TYR A 994 3.238 -4.517 0.087 1.00 0.00 O ATOM 789 CB TYR A 994 0.401 -5.628 -1.240 1.00 0.00 C ATOM 790 CG TYR A 994 0.049 -4.569 -0.223 1.00 0.00 C ATOM 791 CD1 TYR A 994 -0.094 -3.238 -0.627 1.00 0.00 C ATOM 792 CD2 TYR A 994 -0.141 -4.919 1.121 1.00 0.00 C ATOM 793 CE1 TYR A 994 -0.427 -2.252 0.308 1.00 0.00 C ATOM 794 CE2 TYR A 994 -0.474 -3.932 2.059 1.00 0.00 C ATOM 795 CZ TYR A 994 -0.615 -2.599 1.651 1.00 0.00 C ATOM 796 OH TYR A 994 -0.945 -1.628 2.574 1.00 0.00 O ATOM 0 H TYR A 994 1.518 -7.234 -2.746 1.00 0.00 H new ATOM 0 HA TYR A 994 2.002 -4.519 -2.135 1.00 0.00 H new ATOM 0 HB2 TYR A 994 -0.238 -5.531 -2.118 1.00 0.00 H new ATOM 0 HB3 TYR A 994 0.224 -6.620 -0.824 1.00 0.00 H new ATOM 0 HD1 TYR A 994 0.053 -2.971 -1.663 1.00 0.00 H new ATOM 0 HD2 TYR A 994 -0.031 -5.947 1.433 1.00 0.00 H new ATOM 0 HE1 TYR A 994 -0.539 -1.225 -0.006 1.00 0.00 H new ATOM 0 HE2 TYR A 994 -0.622 -4.199 3.095 1.00 0.00 H new ATOM 0 HH TYR A 994 -1.550 -0.977 2.161 1.00 0.00 H new ATOM 806 N ASN A 995 2.971 -6.753 0.095 1.00 0.00 N ATOM 807 CA ASN A 995 3.811 -6.939 1.269 1.00 0.00 C ATOM 808 C ASN A 995 5.217 -6.443 0.967 1.00 0.00 C ATOM 809 O ASN A 995 5.849 -5.783 1.793 1.00 0.00 O ATOM 810 CB ASN A 995 3.856 -8.417 1.658 1.00 0.00 C ATOM 811 CG ASN A 995 2.502 -8.856 2.206 1.00 0.00 C ATOM 812 OD1 ASN A 995 1.912 -9.905 1.705 1.00 0.00 O flip ATOM 813 ND2 ASN A 995 1.968 -8.222 3.116 1.00 0.00 N flip ATOM 0 H ASN A 995 2.582 -7.613 -0.293 1.00 0.00 H new ATOM 0 HA ASN A 995 3.394 -6.371 2.101 1.00 0.00 H new ATOM 0 HB2 ASN A 995 4.119 -9.022 0.790 1.00 0.00 H new ATOM 0 HB3 ASN A 995 4.631 -8.581 2.407 1.00 0.00 H new ATOM 0 HD21 ASN A 995 2.432 -7.402 3.506 1.00 0.00 H new ATOM 0 HD22 ASN A 995 1.062 -8.517 3.480 1.00 0.00 H new ATOM 820 N ALA A 996 5.695 -6.742 -0.236 1.00 0.00 N ATOM 821 CA ALA A 996 7.016 -6.289 -0.637 1.00 0.00 C ATOM 822 C ALA A 996 7.021 -4.777 -0.747 1.00 0.00 C ATOM 823 O ALA A 996 7.962 -4.119 -0.328 1.00 0.00 O ATOM 824 CB ALA A 996 7.397 -6.872 -1.985 1.00 0.00 C ATOM 0 H ALA A 996 5.195 -7.287 -0.938 1.00 0.00 H new ATOM 0 HA ALA A 996 7.734 -6.619 0.114 1.00 0.00 H new ATOM 0 HB1 ALA A 996 8.390 -6.520 -2.266 1.00 0.00 H new ATOM 0 HB2 ALA A 996 7.402 -7.960 -1.922 1.00 0.00 H new ATOM 0 HB3 ALA A 996 6.673 -6.555 -2.736 1.00 0.00 H new ATOM 830 N TRP A 997 5.957 -4.225 -1.313 1.00 0.00 N ATOM 831 CA TRP A 997 5.875 -2.787 -1.469 1.00 0.00 C ATOM 832 C TRP A 997 6.100 -2.141 -0.115 1.00 0.00 C ATOM 833 O TRP A 997 6.839 -1.163 0.005 1.00 0.00 O ATOM 834 CB TRP A 997 4.512 -2.388 -2.037 1.00 0.00 C ATOM 835 CG TRP A 997 4.405 -0.897 -2.079 1.00 0.00 C ATOM 836 CD1 TRP A 997 5.063 -0.103 -2.951 1.00 0.00 C ATOM 837 CD2 TRP A 997 3.606 -0.013 -1.239 1.00 0.00 C ATOM 838 NE1 TRP A 997 4.721 1.213 -2.703 1.00 0.00 N ATOM 839 CE2 TRP A 997 3.829 1.322 -1.657 1.00 0.00 C ATOM 840 CE3 TRP A 997 2.722 -0.232 -0.167 1.00 0.00 C ATOM 841 CZ2 TRP A 997 3.196 2.399 -1.033 1.00 0.00 C ATOM 842 CZ3 TRP A 997 2.084 0.851 0.461 1.00 0.00 C ATOM 843 CH2 TRP A 997 2.322 2.163 0.028 1.00 0.00 C ATOM 0 H TRP A 997 5.153 -4.744 -1.665 1.00 0.00 H new ATOM 0 HA TRP A 997 6.638 -2.447 -2.169 1.00 0.00 H new ATOM 0 HB2 TRP A 997 4.389 -2.800 -3.039 1.00 0.00 H new ATOM 0 HB3 TRP A 997 3.714 -2.803 -1.421 1.00 0.00 H new ATOM 0 HD1 TRP A 997 5.745 -0.441 -3.717 1.00 0.00 H new ATOM 0 HE1 TRP A 997 5.084 2.007 -3.230 1.00 0.00 H new ATOM 0 HE3 TRP A 997 2.533 -1.239 0.175 1.00 0.00 H new ATOM 0 HZ2 TRP A 997 3.382 3.408 -1.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 997 1.406 0.672 1.282 1.00 0.00 H new ATOM 0 HH2 TRP A 997 1.829 2.991 0.516 1.00 0.00 H new ATOM 854 N LEU A 998 5.500 -2.731 0.912 1.00 0.00 N ATOM 855 CA LEU A 998 5.689 -2.236 2.264 1.00 0.00 C ATOM 856 C LEU A 998 7.155 -2.419 2.640 1.00 0.00 C ATOM 857 O LEU A 998 7.756 -1.560 3.285 1.00 0.00 O ATOM 858 CB LEU A 998 4.802 -3.001 3.249 1.00 0.00 C ATOM 859 CG LEU A 998 3.319 -2.692 2.986 1.00 0.00 C ATOM 860 CD1 LEU A 998 2.462 -3.634 3.837 1.00 0.00 C ATOM 861 CD2 LEU A 998 2.996 -1.229 3.351 1.00 0.00 C ATOM 0 H LEU A 998 4.887 -3.542 0.834 1.00 0.00 H new ATOM 0 HA LEU A 998 5.413 -1.183 2.309 1.00 0.00 H new ATOM 0 HB2 LEU A 998 4.980 -4.072 3.152 1.00 0.00 H new ATOM 0 HB3 LEU A 998 5.062 -2.726 4.271 1.00 0.00 H new ATOM 0 HG LEU A 998 3.104 -2.838 1.927 1.00 0.00 H new ATOM 0 HD11 LEU A 998 1.407 -3.426 3.660 1.00 0.00 H new ATOM 0 HD12 LEU A 998 2.678 -4.667 3.566 1.00 0.00 H new ATOM 0 HD13 LEU A 998 2.690 -3.480 4.892 1.00 0.00 H new ATOM 0 HD21 LEU A 998 1.942 -1.030 3.158 1.00 0.00 H new ATOM 0 HD22 LEU A 998 3.209 -1.062 4.407 1.00 0.00 H new ATOM 0 HD23 LEU A 998 3.608 -0.560 2.747 1.00 0.00 H new ATOM 873 N GLU A 999 7.726 -3.551 2.223 1.00 0.00 N ATOM 874 CA GLU A 999 9.127 -3.841 2.515 1.00 0.00 C ATOM 875 C GLU A 999 10.021 -2.748 1.935 1.00 0.00 C ATOM 876 O GLU A 999 10.878 -2.196 2.630 1.00 0.00 O ATOM 877 CB GLU A 999 9.527 -5.195 1.910 1.00 0.00 C ATOM 878 CG GLU A 999 10.856 -5.655 2.517 1.00 0.00 C ATOM 879 CD GLU A 999 10.646 -6.105 3.959 1.00 0.00 C ATOM 880 OE1 GLU A 999 10.686 -5.258 4.836 1.00 0.00 O ATOM 881 OE2 GLU A 999 10.451 -7.291 4.165 1.00 0.00 O ATOM 0 H GLU A 999 7.244 -4.273 1.688 1.00 0.00 H new ATOM 0 HA GLU A 999 9.253 -3.878 3.597 1.00 0.00 H new ATOM 0 HB2 GLU A 999 8.751 -5.935 2.104 1.00 0.00 H new ATOM 0 HB3 GLU A 999 9.621 -5.108 0.828 1.00 0.00 H new ATOM 0 HG2 GLU A 999 11.269 -6.474 1.929 1.00 0.00 H new ATOM 0 HG3 GLU A 999 11.581 -4.842 2.484 1.00 0.00 H new ATOM 888 N LEU A1000 9.805 -2.434 0.662 1.00 0.00 N ATOM 889 CA LEU A1000 10.590 -1.404 0.004 1.00 0.00 C ATOM 890 C LEU A1000 10.369 -0.064 0.680 1.00 0.00 C ATOM 891 O LEU A1000 11.308 0.692 0.908 1.00 0.00 O ATOM 892 CB LEU A1000 10.189 -1.280 -1.471 1.00 0.00 C ATOM 893 CG LEU A1000 10.216 -2.645 -2.177 1.00 0.00 C ATOM 894 CD1 LEU A1000 10.154 -2.426 -3.687 1.00 0.00 C ATOM 895 CD2 LEU A1000 11.493 -3.417 -1.827 1.00 0.00 C ATOM 0 H LEU A1000 9.099 -2.875 0.073 1.00 0.00 H new ATOM 0 HA LEU A1000 11.640 -1.687 0.074 1.00 0.00 H new ATOM 0 HB2 LEU A1000 9.189 -0.851 -1.543 1.00 0.00 H new ATOM 0 HB3 LEU A1000 10.867 -0.593 -1.977 1.00 0.00 H new ATOM 0 HG LEU A1000 9.358 -3.229 -1.844 1.00 0.00 H new ATOM 0 HD11 LEU A1000 10.173 -3.390 -4.196 1.00 0.00 H new ATOM 0 HD12 LEU A1000 9.234 -1.900 -3.941 1.00 0.00 H new ATOM 0 HD13 LEU A1000 11.011 -1.832 -4.004 1.00 0.00 H new ATOM 0 HD21 LEU A1000 11.488 -4.379 -2.339 1.00 0.00 H new ATOM 0 HD22 LEU A1000 12.364 -2.842 -2.143 1.00 0.00 H new ATOM 0 HD23 LEU A1000 11.537 -3.579 -0.750 1.00 0.00 H new ATOM 907 N ARG A1001 9.125 0.229 1.006 1.00 0.00 N ATOM 908 CA ARG A1001 8.813 1.483 1.652 1.00 0.00 C ATOM 909 C ARG A1001 9.533 1.610 2.988 1.00 0.00 C ATOM 910 O ARG A1001 10.085 2.659 3.314 1.00 0.00 O ATOM 911 CB ARG A1001 7.305 1.570 1.879 1.00 0.00 C ATOM 912 CG ARG A1001 6.986 2.805 2.717 1.00 0.00 C ATOM 913 CD ARG A1001 5.485 3.085 2.673 1.00 0.00 C ATOM 914 NE ARG A1001 5.184 4.311 3.404 1.00 0.00 N ATOM 915 CZ ARG A1001 4.064 4.991 3.184 1.00 0.00 C ATOM 916 NH1 ARG A1001 3.214 4.581 2.284 1.00 0.00 N ATOM 917 NH2 ARG A1001 3.818 6.073 3.871 1.00 0.00 N ATOM 0 H ARG A1001 8.324 -0.379 0.835 1.00 0.00 H new ATOM 0 HA ARG A1001 9.146 2.295 1.006 1.00 0.00 H new ATOM 0 HB2 ARG A1001 6.785 1.622 0.922 1.00 0.00 H new ATOM 0 HB3 ARG A1001 6.951 0.672 2.386 1.00 0.00 H new ATOM 0 HG2 ARG A1001 7.306 2.650 3.747 1.00 0.00 H new ATOM 0 HG3 ARG A1001 7.537 3.666 2.338 1.00 0.00 H new ATOM 0 HD2 ARG A1001 5.154 3.178 1.639 1.00 0.00 H new ATOM 0 HD3 ARG A1001 4.938 2.249 3.108 1.00 0.00 H new ATOM 0 HE ARG A1001 5.848 4.653 4.099 1.00 0.00 H new ATOM 0 HH11 ARG A1001 3.408 3.736 1.747 1.00 0.00 H new ATOM 0 HH12 ARG A1001 2.355 5.105 2.117 1.00 0.00 H new ATOM 0 HH21 ARG A1001 4.484 6.394 4.574 1.00 0.00 H new ATOM 0 HH22 ARG A1001 2.959 6.598 3.705 1.00 0.00 H new ATOM 931 N ALA A1002 9.498 0.539 3.752 1.00 0.00 N ATOM 932 CA ALA A1002 10.124 0.524 5.064 1.00 0.00 C ATOM 933 C ALA A1002 11.639 0.595 4.948 1.00 0.00 C ATOM 934 O ALA A1002 12.322 1.038 5.870 1.00 0.00 O ATOM 935 CB ALA A1002 9.730 -0.750 5.813 1.00 0.00 C ATOM 0 H ALA A1002 9.043 -0.335 3.490 1.00 0.00 H new ATOM 0 HA ALA A1002 9.777 1.398 5.615 1.00 0.00 H new ATOM 0 HB1 ALA A1002 10.202 -0.755 6.795 1.00 0.00 H new ATOM 0 HB2 ALA A1002 8.647 -0.783 5.931 1.00 0.00 H new ATOM 0 HB3 ALA A1002 10.060 -1.621 5.247 1.00 0.00 H new