USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 421 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 30 CYS SG : rot -149:sc= 1 USER MOD Set 1.2: A 33 CYS SG : rot 129:sc= -0.445 USER MOD Set 1.3: A 57 CYS SG : rot -66:sc= 2.26 USER MOD Set 1.4: A 60 CYS SG : rot 60:sc= 1.63 USER MOD Set 2.1: A 22 ASN :FLIP amide:sc= -0.0633 F(o=-0.36,f=0.14) USER MOD Set 2.2: A 24 ASN : amide:sc= 0.207 K(o=0.14,f=-2.7!) USER MOD Set 3.1: A 15 CYS SG : rot -82:sc= 1.25 USER MOD Set 3.2: A 17 CYS SG : rot -67:sc= -1.86! USER MOD Set 3.3: A 38 HIS : no HE2:sc= -2.73! C(o=-3.3!,f=-9.4!) USER MOD Set 3.4: A 41 CYS SG : rot 174:sc= 0.00174 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN :FLIP amide:sc= -2.27 F(o=-4!,f=-2.3) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 27 MET CE :methyl -164:sc= -0.976 (180deg=-1.72) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.945 K(o=-0.95,f=-3.2!) USER MOD Single : A 55 TYR OH : rot -169:sc= -2.06! USER MOD Single : A 56 HIS : no HE2:sc= -3.27 K(o=-3.3,f=-5.1!) USER MOD Single : A 67 SER OG : rot 170:sc= -0.101 USER MOD Single : A 69 MET CE :methyl -179:sc= 0 (180deg=-0.00174) USER MOD Single : A 70 LYS NZ :NH3+ -179:sc= 0.842 (180deg=0.825) USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -10.199 14.436 5.858 1.00 0.00 N ATOM 129 CA PRO A 12 -10.252 13.240 6.703 1.00 0.00 C ATOM 130 C PRO A 12 -9.124 12.261 6.394 1.00 0.00 C ATOM 131 O PRO A 12 -8.343 12.472 5.467 1.00 0.00 O ATOM 132 CB PRO A 12 -11.608 12.620 6.356 1.00 0.00 C ATOM 133 CG PRO A 12 -11.904 13.104 4.978 1.00 0.00 C ATOM 134 CD PRO A 12 -11.303 14.479 4.885 1.00 0.00 C ATOM 0 HA PRO A 12 -10.136 13.482 7.759 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.567 11.531 6.393 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.379 12.934 7.060 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.474 12.438 4.230 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.978 13.135 4.797 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.943 14.693 3.879 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.029 15.253 5.135 1.00 0.00 H new ATOM 142 N VAL A 13 -9.046 11.189 7.177 1.00 0.00 N ATOM 143 CA VAL A 13 -8.014 10.177 6.986 1.00 0.00 C ATOM 144 C VAL A 13 -8.580 8.939 6.298 1.00 0.00 C ATOM 145 O VAL A 13 -9.785 8.691 6.337 1.00 0.00 O ATOM 146 CB VAL A 13 -7.380 9.762 8.326 1.00 0.00 C ATOM 147 CG1 VAL A 13 -6.621 10.928 8.942 1.00 0.00 C ATOM 148 CG2 VAL A 13 -8.445 9.244 9.281 1.00 0.00 C ATOM 0 H VAL A 13 -9.685 10.999 7.949 1.00 0.00 H new ATOM 0 HA VAL A 13 -7.247 10.622 6.353 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.670 8.957 8.138 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.180 10.616 9.889 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.832 11.248 8.262 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.307 11.757 9.117 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.979 8.955 10.223 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -9.181 10.027 9.465 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.939 8.378 8.840 1.00 0.00 H new ATOM 158 N TYR A 14 -7.702 8.165 5.670 1.00 0.00 N ATOM 159 CA TYR A 14 -8.113 6.953 4.972 1.00 0.00 C ATOM 160 C TYR A 14 -7.176 5.794 5.294 1.00 0.00 C ATOM 161 O TYR A 14 -7.619 4.673 5.548 1.00 0.00 O ATOM 162 CB TYR A 14 -8.144 7.195 3.462 1.00 0.00 C ATOM 163 CG TYR A 14 -8.581 8.591 3.080 1.00 0.00 C ATOM 164 CD1 TYR A 14 -7.721 9.673 3.225 1.00 0.00 C ATOM 165 CD2 TYR A 14 -9.853 8.828 2.575 1.00 0.00 C ATOM 166 CE1 TYR A 14 -8.117 10.950 2.878 1.00 0.00 C ATOM 167 CE2 TYR A 14 -10.257 10.102 2.224 1.00 0.00 C ATOM 168 CZ TYR A 14 -9.385 11.160 2.378 1.00 0.00 C ATOM 169 OH TYR A 14 -9.782 12.431 2.031 1.00 0.00 O ATOM 0 H TYR A 14 -6.701 8.356 5.630 1.00 0.00 H new ATOM 0 HA TYR A 14 -9.115 6.691 5.312 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.151 7.010 3.053 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -8.819 6.474 3.001 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.727 9.513 3.615 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -10.538 8.002 2.455 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.437 11.780 2.998 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -11.249 10.268 1.832 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.702 12.406 1.695 1.00 0.00 H new ATOM 179 N CYS A 15 -5.876 6.072 5.282 1.00 0.00 N ATOM 180 CA CYS A 15 -4.874 5.054 5.573 1.00 0.00 C ATOM 181 C CYS A 15 -5.029 4.529 6.997 1.00 0.00 C ATOM 182 O CYS A 15 -5.863 5.014 7.763 1.00 0.00 O ATOM 183 CB CYS A 15 -3.467 5.624 5.379 1.00 0.00 C ATOM 184 SG CYS A 15 -2.211 4.376 4.951 1.00 0.00 S ATOM 0 H CYS A 15 -5.492 6.994 5.074 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.023 4.225 4.881 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.497 6.378 4.592 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.163 6.131 6.295 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.798 3.787 6.034 1.00 0.00 H new ATOM 189 N LEU A 16 -4.221 3.534 7.347 1.00 0.00 N ATOM 190 CA LEU A 16 -4.267 2.942 8.679 1.00 0.00 C ATOM 191 C LEU A 16 -3.505 3.800 9.683 1.00 0.00 C ATOM 192 O LEU A 16 -3.806 3.793 10.877 1.00 0.00 O ATOM 193 CB LEU A 16 -3.682 1.529 8.651 1.00 0.00 C ATOM 194 CG LEU A 16 -3.997 0.696 7.408 1.00 0.00 C ATOM 195 CD1 LEU A 16 -2.950 -0.390 7.213 1.00 0.00 C ATOM 196 CD2 LEU A 16 -5.388 0.086 7.513 1.00 0.00 C ATOM 0 H LEU A 16 -3.526 3.120 6.726 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.310 2.891 8.991 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.599 1.604 8.749 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.044 0.990 9.526 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.975 1.353 6.539 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.191 -0.972 6.324 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.969 0.068 7.092 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.939 -1.045 8.084 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.595 -0.503 6.620 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.438 -0.557 8.392 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.128 0.881 7.603 1.00 0.00 H new ATOM 208 N CYS A 17 -2.518 4.542 9.191 1.00 0.00 N ATOM 209 CA CYS A 17 -1.713 5.408 10.044 1.00 0.00 C ATOM 210 C CYS A 17 -2.541 6.578 10.567 1.00 0.00 C ATOM 211 O CYS A 17 -2.052 7.401 11.341 1.00 0.00 O ATOM 212 CB CYS A 17 -0.499 5.931 9.274 1.00 0.00 C ATOM 213 SG CYS A 17 -0.883 6.526 7.596 1.00 0.00 S ATOM 0 H CYS A 17 -2.257 4.561 8.205 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.369 4.820 10.895 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.045 6.744 9.841 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.244 5.136 9.205 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.255 5.525 6.855 1.00 0.00 H new ATOM 218 N ARG A 18 -3.797 6.645 10.138 1.00 0.00 N ATOM 219 CA ARG A 18 -4.693 7.714 10.562 1.00 0.00 C ATOM 220 C ARG A 18 -4.266 9.051 9.962 1.00 0.00 C ATOM 221 O ARG A 18 -4.330 10.087 10.623 1.00 0.00 O ATOM 222 CB ARG A 18 -4.718 7.813 12.088 1.00 0.00 C ATOM 223 CG ARG A 18 -4.951 6.480 12.781 1.00 0.00 C ATOM 224 CD ARG A 18 -6.289 5.874 12.387 1.00 0.00 C ATOM 225 NE ARG A 18 -6.800 4.966 13.410 1.00 0.00 N ATOM 226 CZ ARG A 18 -8.090 4.688 13.568 1.00 0.00 C ATOM 227 NH1 ARG A 18 -8.993 5.244 12.773 1.00 0.00 N ATOM 228 NH2 ARG A 18 -8.477 3.851 14.522 1.00 0.00 N ATOM 0 H ARG A 18 -4.217 5.972 9.497 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.695 7.477 10.204 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.772 8.231 12.432 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.502 8.510 12.386 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.148 5.790 12.524 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.918 6.620 13.862 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.012 6.672 12.216 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.180 5.335 11.446 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.130 4.521 14.038 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.699 5.887 12.038 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.982 5.029 12.896 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.784 3.421 15.135 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.467 3.638 14.643 1.00 0.00 H new ATOM 242 N GLN A 19 -3.831 9.018 8.707 1.00 0.00 N ATOM 243 CA GLN A 19 -3.393 10.227 8.019 1.00 0.00 C ATOM 244 C GLN A 19 -4.276 10.515 6.809 1.00 0.00 C ATOM 245 O GLN A 19 -4.858 9.613 6.206 1.00 0.00 O ATOM 246 CB GLN A 19 -1.934 10.088 7.579 1.00 0.00 C ATOM 247 CG GLN A 19 -0.990 9.718 8.712 1.00 0.00 C ATOM 248 CD GLN A 19 -1.192 10.577 9.944 1.00 0.00 C ATOM 249 OE1 GLN A 19 -1.880 10.032 10.941 1.00 0.00 O flip ATOM 250 NE2 GLN A 19 -0.734 11.719 10.000 1.00 0.00 N flip ATOM 0 H GLN A 19 -3.772 8.168 8.146 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.478 11.062 8.715 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.869 9.328 6.800 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -1.606 11.028 7.136 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -1.138 8.671 8.976 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.040 9.818 8.369 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.211 12.098 9.210 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.877 12.286 10.836 1.00 0.00 H new ATOM 259 N PRO A 20 -4.379 11.801 6.444 1.00 0.00 N ATOM 260 CA PRO A 20 -5.189 12.238 5.303 1.00 0.00 C ATOM 261 C PRO A 20 -4.590 11.806 3.968 1.00 0.00 C ATOM 262 O PRO A 20 -5.248 11.138 3.170 1.00 0.00 O ATOM 263 CB PRO A 20 -5.178 13.764 5.424 1.00 0.00 C ATOM 264 CG PRO A 20 -3.927 14.077 6.170 1.00 0.00 C ATOM 265 CD PRO A 20 -3.712 12.929 7.117 1.00 0.00 C ATOM 0 HA PRO A 20 -6.188 11.802 5.322 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.183 14.239 4.443 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.057 14.125 5.957 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -3.083 14.184 5.489 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -4.021 15.018 6.712 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.652 12.732 7.275 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -4.149 13.128 8.096 1.00 0.00 H new ATOM 273 N TYR A 21 -3.341 12.190 3.733 1.00 0.00 N ATOM 274 CA TYR A 21 -2.655 11.844 2.494 1.00 0.00 C ATOM 275 C TYR A 21 -1.222 12.367 2.500 1.00 0.00 C ATOM 276 O TYR A 21 -0.950 13.460 2.995 1.00 0.00 O ATOM 277 CB TYR A 21 -3.412 12.411 1.292 1.00 0.00 C ATOM 278 CG TYR A 21 -2.565 12.531 0.045 1.00 0.00 C ATOM 279 CD1 TYR A 21 -1.526 13.451 -0.027 1.00 0.00 C ATOM 280 CD2 TYR A 21 -2.804 11.725 -1.061 1.00 0.00 C ATOM 281 CE1 TYR A 21 -0.750 13.564 -1.165 1.00 0.00 C ATOM 282 CE2 TYR A 21 -2.032 11.830 -2.202 1.00 0.00 C ATOM 283 CZ TYR A 21 -1.007 12.751 -2.249 1.00 0.00 C ATOM 284 OH TYR A 21 -0.237 12.860 -3.384 1.00 0.00 O ATOM 0 H TYR A 21 -2.782 12.741 4.384 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.625 10.757 2.416 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.269 11.772 1.079 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.804 13.395 1.551 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.322 14.088 0.821 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.607 11.004 -1.028 1.00 0.00 H new ATOM 0 HE1 TYR A 21 0.053 14.285 -1.205 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.230 11.194 -3.052 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.548 12.215 -4.053 1.00 0.00 H new ATOM 294 N ASN A 22 -0.308 11.577 1.945 1.00 0.00 N ATOM 295 CA ASN A 22 1.098 11.959 1.886 1.00 0.00 C ATOM 296 C ASN A 22 1.537 12.196 0.444 1.00 0.00 C ATOM 297 O ASN A 22 0.887 11.740 -0.497 1.00 0.00 O ATOM 298 CB ASN A 22 1.970 10.875 2.524 1.00 0.00 C ATOM 299 CG ASN A 22 3.172 11.452 3.246 1.00 0.00 C ATOM 300 OD1 ASN A 22 4.364 11.035 2.836 1.00 0.00 O flip ATOM 301 ND2 ASN A 22 3.031 12.263 4.162 1.00 0.00 N flip ATOM 0 H ASN A 22 -0.516 10.669 1.530 1.00 0.00 H new ATOM 0 HA ASN A 22 1.220 12.888 2.442 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.370 10.297 3.227 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.310 10.185 1.752 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.096 12.556 4.444 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.850 12.642 4.638 1.00 0.00 H new ATOM 308 N VAL A 23 2.645 12.912 0.278 1.00 0.00 N ATOM 309 CA VAL A 23 3.172 13.209 -1.048 1.00 0.00 C ATOM 310 C VAL A 23 4.498 12.493 -1.285 1.00 0.00 C ATOM 311 O VAL A 23 4.855 12.189 -2.422 1.00 0.00 O ATOM 312 CB VAL A 23 3.376 14.722 -1.245 1.00 0.00 C ATOM 313 CG1 VAL A 23 4.410 15.255 -0.265 1.00 0.00 C ATOM 314 CG2 VAL A 23 3.785 15.022 -2.679 1.00 0.00 C ATOM 0 H VAL A 23 3.195 13.297 1.046 1.00 0.00 H new ATOM 0 HA VAL A 23 2.436 12.853 -1.768 1.00 0.00 H new ATOM 0 HB VAL A 23 2.430 15.226 -1.047 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.540 16.326 -0.420 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.071 15.075 0.755 1.00 0.00 H new ATOM 0 HG13 VAL A 23 5.361 14.747 -0.427 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.925 16.096 -2.800 1.00 0.00 H new ATOM 0 HG22 VAL A 23 4.718 14.507 -2.907 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.006 14.679 -3.359 1.00 0.00 H new ATOM 324 N ASN A 24 5.222 12.228 -0.203 1.00 0.00 N ATOM 325 CA ASN A 24 6.509 11.548 -0.293 1.00 0.00 C ATOM 326 C ASN A 24 6.319 10.046 -0.486 1.00 0.00 C ATOM 327 O ASN A 24 7.203 9.358 -0.997 1.00 0.00 O ATOM 328 CB ASN A 24 7.337 11.810 0.967 1.00 0.00 C ATOM 329 CG ASN A 24 7.204 13.238 1.459 1.00 0.00 C ATOM 330 OD1 ASN A 24 6.141 13.648 1.928 1.00 0.00 O ATOM 331 ND2 ASN A 24 8.284 14.004 1.355 1.00 0.00 N ATOM 0 H ASN A 24 4.940 12.474 0.746 1.00 0.00 H new ATOM 0 HA ASN A 24 7.041 11.943 -1.159 1.00 0.00 H new ATOM 0 HB2 ASN A 24 7.021 11.126 1.755 1.00 0.00 H new ATOM 0 HB3 ASN A 24 8.386 11.596 0.761 1.00 0.00 H new ATOM 0 HD21 ASN A 24 8.254 14.974 1.670 1.00 0.00 H new ATOM 0 HD22 ASN A 24 9.144 13.623 0.960 1.00 0.00 H new ATOM 338 N HIS A 25 5.159 9.545 -0.074 1.00 0.00 N ATOM 339 CA HIS A 25 4.851 8.125 -0.203 1.00 0.00 C ATOM 340 C HIS A 25 3.621 7.912 -1.081 1.00 0.00 C ATOM 341 O HIS A 25 2.507 8.273 -0.703 1.00 0.00 O ATOM 342 CB HIS A 25 4.621 7.504 1.175 1.00 0.00 C ATOM 343 CG HIS A 25 5.772 7.690 2.116 1.00 0.00 C ATOM 344 ND1 HIS A 25 5.630 8.205 3.387 1.00 0.00 N ATOM 345 CD2 HIS A 25 7.091 7.426 1.964 1.00 0.00 C ATOM 346 CE1 HIS A 25 6.811 8.251 3.976 1.00 0.00 C ATOM 347 NE2 HIS A 25 7.715 7.783 3.134 1.00 0.00 N ATOM 0 H HIS A 25 4.417 10.101 0.352 1.00 0.00 H new ATOM 0 HA HIS A 25 5.702 7.636 -0.677 1.00 0.00 H new ATOM 0 HB2 HIS A 25 3.726 7.942 1.617 1.00 0.00 H new ATOM 0 HB3 HIS A 25 4.428 6.438 1.056 1.00 0.00 H new ATOM 0 HD2 HIS A 25 7.564 7.012 1.086 1.00 0.00 H new ATOM 0 HE1 HIS A 25 7.005 8.610 4.976 1.00 0.00 H new ATOM 0 HE2 HIS A 25 8.714 7.700 3.322 1.00 0.00 H new ATOM 356 N PHE A 26 3.832 7.326 -2.254 1.00 0.00 N ATOM 357 CA PHE A 26 2.741 7.067 -3.187 1.00 0.00 C ATOM 358 C PHE A 26 1.501 6.571 -2.449 1.00 0.00 C ATOM 359 O PHE A 26 1.603 5.953 -1.390 1.00 0.00 O ATOM 360 CB PHE A 26 3.171 6.039 -4.235 1.00 0.00 C ATOM 361 CG PHE A 26 2.020 5.299 -4.856 1.00 0.00 C ATOM 362 CD1 PHE A 26 1.015 5.985 -5.518 1.00 0.00 C ATOM 363 CD2 PHE A 26 1.945 3.918 -4.779 1.00 0.00 C ATOM 364 CE1 PHE A 26 -0.045 5.307 -6.089 1.00 0.00 C ATOM 365 CE2 PHE A 26 0.887 3.234 -5.349 1.00 0.00 C ATOM 366 CZ PHE A 26 -0.108 3.930 -6.006 1.00 0.00 C ATOM 0 H PHE A 26 4.748 7.021 -2.582 1.00 0.00 H new ATOM 0 HA PHE A 26 2.494 8.003 -3.688 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.733 6.545 -5.020 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.847 5.320 -3.772 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.060 7.062 -5.589 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.722 3.369 -4.268 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.824 5.854 -6.600 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.839 2.157 -5.280 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.934 3.398 -6.454 1.00 0.00 H new ATOM 376 N MET A 27 0.332 6.846 -3.017 1.00 0.00 N ATOM 377 CA MET A 27 -0.928 6.427 -2.414 1.00 0.00 C ATOM 378 C MET A 27 -1.829 5.758 -3.447 1.00 0.00 C ATOM 379 O MET A 27 -1.939 6.222 -4.582 1.00 0.00 O ATOM 380 CB MET A 27 -1.646 7.628 -1.796 1.00 0.00 C ATOM 381 CG MET A 27 -1.275 7.876 -0.343 1.00 0.00 C ATOM 382 SD MET A 27 -2.491 8.889 0.522 1.00 0.00 S ATOM 383 CE MET A 27 -3.431 7.630 1.382 1.00 0.00 C ATOM 0 H MET A 27 0.231 7.357 -3.894 1.00 0.00 H new ATOM 0 HA MET A 27 -0.704 5.703 -1.630 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.414 8.519 -2.379 1.00 0.00 H new ATOM 0 HB3 MET A 27 -2.723 7.473 -1.866 1.00 0.00 H new ATOM 0 HG2 MET A 27 -1.174 6.920 0.170 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.302 8.366 -0.299 1.00 0.00 H new ATOM 0 HE1 MET A 27 -4.375 8.052 1.726 1.00 0.00 H new ATOM 0 HE2 MET A 27 -3.630 6.799 0.705 1.00 0.00 H new ATOM 0 HE3 MET A 27 -2.860 7.272 2.239 1.00 0.00 H new ATOM 393 N ILE A 28 -2.470 4.665 -3.046 1.00 0.00 N ATOM 394 CA ILE A 28 -3.362 3.933 -3.938 1.00 0.00 C ATOM 395 C ILE A 28 -4.820 4.121 -3.532 1.00 0.00 C ATOM 396 O ILE A 28 -5.114 4.715 -2.496 1.00 0.00 O ATOM 397 CB ILE A 28 -3.034 2.429 -3.951 1.00 0.00 C ATOM 398 CG1 ILE A 28 -1.548 2.206 -3.663 1.00 0.00 C ATOM 399 CG2 ILE A 28 -3.418 1.815 -5.289 1.00 0.00 C ATOM 400 CD1 ILE A 28 -1.248 1.936 -2.205 1.00 0.00 C ATOM 0 H ILE A 28 -2.389 4.267 -2.110 1.00 0.00 H new ATOM 0 HA ILE A 28 -3.211 4.338 -4.939 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.614 1.939 -3.169 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -1.193 1.366 -4.260 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -0.988 3.085 -3.984 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.180 0.751 -5.283 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -4.487 1.947 -5.456 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -2.862 2.306 -6.088 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -0.176 1.788 -2.076 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -1.572 2.785 -1.604 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -1.780 1.040 -1.884 1.00 0.00 H new ATOM 412 N GLU A 29 -5.728 3.609 -4.357 1.00 0.00 N ATOM 413 CA GLU A 29 -7.156 3.719 -4.083 1.00 0.00 C ATOM 414 C GLU A 29 -7.829 2.351 -4.141 1.00 0.00 C ATOM 415 O GLU A 29 -7.793 1.672 -5.168 1.00 0.00 O ATOM 416 CB GLU A 29 -7.818 4.668 -5.084 1.00 0.00 C ATOM 417 CG GLU A 29 -9.300 4.887 -4.827 1.00 0.00 C ATOM 418 CD GLU A 29 -9.969 5.694 -5.923 1.00 0.00 C ATOM 419 OE1 GLU A 29 -9.687 5.429 -7.111 1.00 0.00 O ATOM 420 OE2 GLU A 29 -10.773 6.590 -5.593 1.00 0.00 O ATOM 0 H GLU A 29 -5.500 3.115 -5.220 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.277 4.121 -3.077 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.306 5.630 -5.053 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.687 4.270 -6.090 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.796 3.921 -4.738 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.428 5.400 -3.874 1.00 0.00 H new ATOM 427 N CYS A 30 -8.442 1.952 -3.032 1.00 0.00 N ATOM 428 CA CYS A 30 -9.122 0.665 -2.955 1.00 0.00 C ATOM 429 C CYS A 30 -10.367 0.654 -3.837 1.00 0.00 C ATOM 430 O CYS A 30 -11.211 1.545 -3.750 1.00 0.00 O ATOM 431 CB CYS A 30 -9.507 0.354 -1.507 1.00 0.00 C ATOM 432 SG CYS A 30 -10.394 -1.223 -1.295 1.00 0.00 S ATOM 0 H CYS A 30 -8.482 2.502 -2.174 1.00 0.00 H new ATOM 0 HA CYS A 30 -8.436 -0.102 -3.315 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -8.603 0.335 -0.898 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -10.130 1.163 -1.126 1.00 0.00 H new ATOM 0 HG CYS A 30 -11.217 -1.127 -0.293 1.00 0.00 H new ATOM 437 N GLY A 31 -10.475 -0.363 -4.687 1.00 0.00 N ATOM 438 CA GLY A 31 -11.619 -0.472 -5.573 1.00 0.00 C ATOM 439 C GLY A 31 -12.758 -1.257 -4.955 1.00 0.00 C ATOM 440 O GLY A 31 -13.614 -1.788 -5.665 1.00 0.00 O ATOM 0 H GLY A 31 -9.790 -1.113 -4.778 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.969 0.527 -5.833 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -11.311 -0.954 -6.501 1.00 0.00 H new ATOM 444 N LEU A 32 -12.770 -1.334 -3.629 1.00 0.00 N ATOM 445 CA LEU A 32 -13.813 -2.063 -2.914 1.00 0.00 C ATOM 446 C LEU A 32 -14.522 -1.156 -1.913 1.00 0.00 C ATOM 447 O LEU A 32 -15.748 -1.175 -1.802 1.00 0.00 O ATOM 448 CB LEU A 32 -13.214 -3.270 -2.191 1.00 0.00 C ATOM 449 CG LEU A 32 -12.464 -4.274 -3.068 1.00 0.00 C ATOM 450 CD1 LEU A 32 -11.860 -5.380 -2.216 1.00 0.00 C ATOM 451 CD2 LEU A 32 -13.392 -4.858 -4.123 1.00 0.00 C ATOM 0 H LEU A 32 -12.070 -0.901 -3.027 1.00 0.00 H new ATOM 0 HA LEU A 32 -14.545 -2.411 -3.643 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.530 -2.906 -1.424 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.018 -3.796 -1.677 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.654 -3.750 -3.575 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -11.330 -6.085 -2.857 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.163 -4.947 -1.499 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -12.654 -5.902 -1.681 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.842 -5.570 -4.738 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.223 -5.367 -3.635 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.777 -4.056 -4.753 1.00 0.00 H new ATOM 463 N CYS A 33 -13.743 -0.361 -1.187 1.00 0.00 N ATOM 464 CA CYS A 33 -14.295 0.554 -0.196 1.00 0.00 C ATOM 465 C CYS A 33 -14.093 2.005 -0.624 1.00 0.00 C ATOM 466 O CYS A 33 -14.566 2.929 0.038 1.00 0.00 O ATOM 467 CB CYS A 33 -13.643 0.317 1.167 1.00 0.00 C ATOM 468 SG CYS A 33 -11.833 0.524 1.172 1.00 0.00 S ATOM 0 H CYS A 33 -12.727 -0.332 -1.267 1.00 0.00 H new ATOM 0 HA CYS A 33 -15.365 0.362 -0.117 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -14.079 1.006 1.891 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -13.883 -0.692 1.502 1.00 0.00 H new ATOM 0 HG CYS A 33 -11.492 1.335 2.129 1.00 0.00 H new ATOM 473 N GLN A 34 -13.387 2.196 -1.734 1.00 0.00 N ATOM 474 CA GLN A 34 -13.122 3.534 -2.249 1.00 0.00 C ATOM 475 C GLN A 34 -12.306 4.350 -1.252 1.00 0.00 C ATOM 476 O GLN A 34 -12.619 5.509 -0.979 1.00 0.00 O ATOM 477 CB GLN A 34 -14.436 4.253 -2.561 1.00 0.00 C ATOM 478 CG GLN A 34 -15.176 3.677 -3.757 1.00 0.00 C ATOM 479 CD GLN A 34 -16.036 4.707 -4.462 1.00 0.00 C ATOM 480 OE1 GLN A 34 -16.712 5.512 -3.820 1.00 0.00 O ATOM 481 NE2 GLN A 34 -16.016 4.688 -5.789 1.00 0.00 N ATOM 0 H GLN A 34 -12.989 1.442 -2.293 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.544 3.434 -3.168 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -15.084 4.204 -1.686 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -14.229 5.307 -2.746 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -14.454 3.267 -4.463 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -15.804 2.849 -3.427 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -15.441 4.004 -6.281 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -16.575 5.358 -6.317 1.00 0.00 H new ATOM 490 N ASP A 35 -11.258 3.737 -0.711 1.00 0.00 N ATOM 491 CA ASP A 35 -10.396 4.407 0.256 1.00 0.00 C ATOM 492 C ASP A 35 -9.010 4.653 -0.331 1.00 0.00 C ATOM 493 O ASP A 35 -8.724 4.254 -1.460 1.00 0.00 O ATOM 494 CB ASP A 35 -10.282 3.573 1.533 1.00 0.00 C ATOM 495 CG ASP A 35 -11.475 3.755 2.451 1.00 0.00 C ATOM 496 OD1 ASP A 35 -11.821 4.917 2.752 1.00 0.00 O ATOM 497 OD2 ASP A 35 -12.063 2.735 2.868 1.00 0.00 O ATOM 0 H ASP A 35 -10.985 2.778 -0.926 1.00 0.00 H new ATOM 0 HA ASP A 35 -10.844 5.370 0.499 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.188 2.520 1.269 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -9.372 3.851 2.065 1.00 0.00 H new ATOM 502 N TRP A 36 -8.155 5.312 0.442 1.00 0.00 N ATOM 503 CA TRP A 36 -6.798 5.612 -0.003 1.00 0.00 C ATOM 504 C TRP A 36 -5.774 5.163 1.033 1.00 0.00 C ATOM 505 O TRP A 36 -5.968 5.351 2.235 1.00 0.00 O ATOM 506 CB TRP A 36 -6.647 7.111 -0.270 1.00 0.00 C ATOM 507 CG TRP A 36 -7.315 7.559 -1.535 1.00 0.00 C ATOM 508 CD1 TRP A 36 -8.633 7.876 -1.697 1.00 0.00 C ATOM 509 CD2 TRP A 36 -6.697 7.737 -2.814 1.00 0.00 C ATOM 510 NE1 TRP A 36 -8.872 8.241 -3.000 1.00 0.00 N ATOM 511 CE2 TRP A 36 -7.700 8.165 -3.705 1.00 0.00 C ATOM 512 CE3 TRP A 36 -5.394 7.579 -3.292 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -7.438 8.434 -5.046 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -5.136 7.846 -4.623 1.00 0.00 C ATOM 515 CH2 TRP A 36 -6.154 8.270 -5.488 1.00 0.00 C ATOM 0 H TRP A 36 -8.376 5.649 1.379 1.00 0.00 H new ATOM 0 HA TRP A 36 -6.616 5.065 -0.928 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -7.065 7.666 0.570 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.587 7.359 -0.320 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -9.378 7.845 -0.916 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -9.775 8.523 -3.380 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -4.602 7.254 -2.633 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -8.221 8.761 -5.714 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -4.132 7.726 -5.003 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -5.920 8.471 -6.523 1.00 0.00 H new ATOM 526 N PHE A 37 -4.683 4.568 0.562 1.00 0.00 N ATOM 527 CA PHE A 37 -3.629 4.090 1.448 1.00 0.00 C ATOM 528 C PHE A 37 -2.251 4.368 0.854 1.00 0.00 C ATOM 529 O PHE A 37 -2.122 4.645 -0.339 1.00 0.00 O ATOM 530 CB PHE A 37 -3.791 2.591 1.708 1.00 0.00 C ATOM 531 CG PHE A 37 -5.110 2.230 2.329 1.00 0.00 C ATOM 532 CD1 PHE A 37 -6.260 2.170 1.559 1.00 0.00 C ATOM 533 CD2 PHE A 37 -5.200 1.952 3.684 1.00 0.00 C ATOM 534 CE1 PHE A 37 -7.476 1.837 2.127 1.00 0.00 C ATOM 535 CE2 PHE A 37 -6.413 1.619 4.257 1.00 0.00 C ATOM 536 CZ PHE A 37 -7.552 1.563 3.479 1.00 0.00 C ATOM 0 H PHE A 37 -4.506 4.405 -0.429 1.00 0.00 H new ATOM 0 HA PHE A 37 -3.713 4.627 2.393 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.682 2.053 0.766 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -2.986 2.255 2.362 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.206 2.386 0.502 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.313 1.996 4.299 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -8.365 1.791 1.515 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -6.470 1.403 5.314 1.00 0.00 H new ATOM 0 HZ PHE A 37 -8.501 1.305 3.926 1.00 0.00 H new ATOM 546 N HIS A 38 -1.224 4.294 1.694 1.00 0.00 N ATOM 547 CA HIS A 38 0.144 4.537 1.253 1.00 0.00 C ATOM 548 C HIS A 38 0.799 3.245 0.775 1.00 0.00 C ATOM 549 O HIS A 38 0.626 2.188 1.381 1.00 0.00 O ATOM 550 CB HIS A 38 0.967 5.150 2.387 1.00 0.00 C ATOM 551 CG HIS A 38 0.459 6.483 2.843 1.00 0.00 C ATOM 552 ND1 HIS A 38 -0.149 6.679 4.065 1.00 0.00 N ATOM 553 CD2 HIS A 38 0.472 7.691 2.233 1.00 0.00 C ATOM 554 CE1 HIS A 38 -0.489 7.949 4.187 1.00 0.00 C ATOM 555 NE2 HIS A 38 -0.123 8.586 3.089 1.00 0.00 N ATOM 0 H HIS A 38 -1.314 4.068 2.684 1.00 0.00 H new ATOM 0 HA HIS A 38 0.111 5.237 0.418 1.00 0.00 H new ATOM 0 HB2 HIS A 38 0.972 4.463 3.234 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.001 5.258 2.058 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -0.311 5.956 4.766 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.875 7.911 1.255 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -0.982 8.392 5.040 1.00 0.00 H new ATOM 563 N GLY A 39 1.551 3.337 -0.318 1.00 0.00 N ATOM 564 CA GLY A 39 2.219 2.167 -0.860 1.00 0.00 C ATOM 565 C GLY A 39 3.180 1.538 0.130 1.00 0.00 C ATOM 566 O GLY A 39 3.585 0.388 -0.034 1.00 0.00 O ATOM 0 H GLY A 39 1.710 4.200 -0.838 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.472 1.430 -1.155 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.763 2.448 -1.762 1.00 0.00 H new ATOM 570 N SER A 40 3.545 2.295 1.160 1.00 0.00 N ATOM 571 CA SER A 40 4.469 1.806 2.177 1.00 0.00 C ATOM 572 C SER A 40 3.714 1.121 3.312 1.00 0.00 C ATOM 573 O SER A 40 4.157 0.101 3.842 1.00 0.00 O ATOM 574 CB SER A 40 5.308 2.959 2.730 1.00 0.00 C ATOM 575 OG SER A 40 6.352 3.305 1.836 1.00 0.00 O ATOM 0 H SER A 40 3.215 3.248 1.312 1.00 0.00 H new ATOM 0 HA SER A 40 5.131 1.076 1.711 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.671 3.826 2.903 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.730 2.676 3.694 1.00 0.00 H new ATOM 0 HG SER A 40 6.872 4.045 2.212 1.00 0.00 H new ATOM 581 N CYS A 41 2.571 1.690 3.682 1.00 0.00 N ATOM 582 CA CYS A 41 1.753 1.136 4.754 1.00 0.00 C ATOM 583 C CYS A 41 1.058 -0.145 4.302 1.00 0.00 C ATOM 584 O CYS A 41 0.829 -1.054 5.099 1.00 0.00 O ATOM 585 CB CYS A 41 0.712 2.161 5.210 1.00 0.00 C ATOM 586 SG CYS A 41 1.414 3.589 6.098 1.00 0.00 S ATOM 0 H CYS A 41 2.191 2.535 3.255 1.00 0.00 H new ATOM 0 HA CYS A 41 2.409 0.896 5.591 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.166 2.521 4.338 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -0.012 1.665 5.856 1.00 0.00 H new ATOM 0 HG CYS A 41 0.477 4.461 6.327 1.00 0.00 H new ATOM 591 N VAL A 42 0.724 -0.209 3.017 1.00 0.00 N ATOM 592 CA VAL A 42 0.057 -1.378 2.458 1.00 0.00 C ATOM 593 C VAL A 42 1.063 -2.345 1.845 1.00 0.00 C ATOM 594 O VAL A 42 0.833 -3.553 1.801 1.00 0.00 O ATOM 595 CB VAL A 42 -0.972 -0.977 1.384 1.00 0.00 C ATOM 596 CG1 VAL A 42 -2.008 -0.026 1.965 1.00 0.00 C ATOM 597 CG2 VAL A 42 -0.275 -0.351 0.186 1.00 0.00 C ATOM 0 H VAL A 42 0.905 0.536 2.344 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.460 -1.870 3.281 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.488 -1.876 1.047 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.726 0.246 1.192 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.529 -0.514 2.788 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.512 0.873 2.332 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.017 -0.074 -0.563 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.268 0.538 0.505 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.424 -1.068 -0.244 1.00 0.00 H new ATOM 607 N GLY A 43 2.183 -1.805 1.372 1.00 0.00 N ATOM 608 CA GLY A 43 3.209 -2.634 0.768 1.00 0.00 C ATOM 609 C GLY A 43 3.095 -2.690 -0.742 1.00 0.00 C ATOM 610 O GLY A 43 3.423 -3.704 -1.359 1.00 0.00 O ATOM 0 H GLY A 43 2.397 -0.808 1.397 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.191 -2.248 1.041 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.140 -3.644 1.172 1.00 0.00 H new ATOM 614 N ILE A 44 2.628 -1.598 -1.339 1.00 0.00 N ATOM 615 CA ILE A 44 2.471 -1.528 -2.787 1.00 0.00 C ATOM 616 C ILE A 44 3.351 -0.435 -3.383 1.00 0.00 C ATOM 617 O ILE A 44 3.271 0.726 -2.982 1.00 0.00 O ATOM 618 CB ILE A 44 1.006 -1.264 -3.182 1.00 0.00 C ATOM 619 CG1 ILE A 44 0.123 -2.445 -2.771 1.00 0.00 C ATOM 620 CG2 ILE A 44 0.898 -1.011 -4.678 1.00 0.00 C ATOM 621 CD1 ILE A 44 -1.358 -2.155 -2.870 1.00 0.00 C ATOM 0 H ILE A 44 2.352 -0.751 -0.843 1.00 0.00 H new ATOM 0 HA ILE A 44 2.778 -2.495 -3.185 1.00 0.00 H new ATOM 0 HB ILE A 44 0.658 -0.374 -2.657 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.360 -3.302 -3.401 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.362 -2.727 -1.746 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.143 -0.826 -4.941 1.00 0.00 H new ATOM 0 HG22 ILE A 44 1.500 -0.142 -4.944 1.00 0.00 H new ATOM 0 HG23 ILE A 44 1.260 -1.883 -5.222 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.922 -3.036 -2.564 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.609 -1.318 -2.218 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -1.611 -1.902 -3.900 1.00 0.00 H new ATOM 633 N GLU A 45 4.189 -0.814 -4.343 1.00 0.00 N ATOM 634 CA GLU A 45 5.083 0.135 -4.994 1.00 0.00 C ATOM 635 C GLU A 45 4.351 0.913 -6.083 1.00 0.00 C ATOM 636 O GLU A 45 3.391 0.419 -6.674 1.00 0.00 O ATOM 637 CB GLU A 45 6.287 -0.595 -5.595 1.00 0.00 C ATOM 638 CG GLU A 45 7.435 -0.782 -4.618 1.00 0.00 C ATOM 639 CD GLU A 45 7.656 0.432 -3.738 1.00 0.00 C ATOM 640 OE1 GLU A 45 7.617 1.563 -4.267 1.00 0.00 O ATOM 641 OE2 GLU A 45 7.869 0.253 -2.521 1.00 0.00 O ATOM 0 H GLU A 45 4.267 -1.771 -4.687 1.00 0.00 H new ATOM 0 HA GLU A 45 5.433 0.841 -4.241 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.966 -1.572 -5.956 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.645 -0.037 -6.460 1.00 0.00 H new ATOM 0 HG2 GLU A 45 7.235 -1.650 -3.990 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.349 -0.995 -5.173 1.00 0.00 H new ATOM 648 N GLU A 46 4.811 2.134 -6.341 1.00 0.00 N ATOM 649 CA GLU A 46 4.198 2.981 -7.358 1.00 0.00 C ATOM 650 C GLU A 46 4.351 2.364 -8.745 1.00 0.00 C ATOM 651 O GLU A 46 3.424 2.393 -9.554 1.00 0.00 O ATOM 652 CB GLU A 46 4.826 4.376 -7.337 1.00 0.00 C ATOM 653 CG GLU A 46 4.376 5.264 -8.485 1.00 0.00 C ATOM 654 CD GLU A 46 5.216 5.073 -9.733 1.00 0.00 C ATOM 655 OE1 GLU A 46 6.282 5.716 -9.833 1.00 0.00 O ATOM 656 OE2 GLU A 46 4.808 4.283 -10.609 1.00 0.00 O ATOM 0 H GLU A 46 5.605 2.558 -5.861 1.00 0.00 H new ATOM 0 HA GLU A 46 3.135 3.065 -7.132 1.00 0.00 H new ATOM 0 HB2 GLU A 46 4.578 4.863 -6.394 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.911 4.277 -7.369 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.333 5.050 -8.717 1.00 0.00 H new ATOM 0 HG3 GLU A 46 4.426 6.307 -8.174 1.00 0.00 H new ATOM 663 N GLU A 47 5.528 1.806 -9.012 1.00 0.00 N ATOM 664 CA GLU A 47 5.803 1.183 -10.301 1.00 0.00 C ATOM 665 C GLU A 47 4.860 0.009 -10.550 1.00 0.00 C ATOM 666 O GLU A 47 4.582 -0.345 -11.695 1.00 0.00 O ATOM 667 CB GLU A 47 7.256 0.706 -10.363 1.00 0.00 C ATOM 668 CG GLU A 47 7.533 -0.514 -9.501 1.00 0.00 C ATOM 669 CD GLU A 47 8.981 -0.959 -9.570 1.00 0.00 C ATOM 670 OE1 GLU A 47 9.358 -1.603 -10.571 1.00 0.00 O ATOM 671 OE2 GLU A 47 9.738 -0.663 -8.621 1.00 0.00 O ATOM 0 H GLU A 47 6.306 1.773 -8.353 1.00 0.00 H new ATOM 0 HA GLU A 47 5.640 1.929 -11.078 1.00 0.00 H new ATOM 0 HB2 GLU A 47 7.510 0.475 -11.397 1.00 0.00 H new ATOM 0 HB3 GLU A 47 7.910 1.519 -10.048 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.274 -0.290 -8.466 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.889 -1.334 -9.820 1.00 0.00 H new ATOM 678 N ASN A 48 4.373 -0.591 -9.469 1.00 0.00 N ATOM 679 CA ASN A 48 3.462 -1.726 -9.569 1.00 0.00 C ATOM 680 C ASN A 48 2.012 -1.256 -9.627 1.00 0.00 C ATOM 681 O ASN A 48 1.160 -1.913 -10.225 1.00 0.00 O ATOM 682 CB ASN A 48 3.658 -2.669 -8.381 1.00 0.00 C ATOM 683 CG ASN A 48 5.015 -3.345 -8.396 1.00 0.00 C ATOM 684 OD1 ASN A 48 5.772 -3.221 -9.359 1.00 0.00 O ATOM 685 ND2 ASN A 48 5.330 -4.064 -7.325 1.00 0.00 N ATOM 0 H ASN A 48 4.594 -0.310 -8.514 1.00 0.00 H new ATOM 0 HA ASN A 48 3.688 -2.262 -10.491 1.00 0.00 H new ATOM 0 HB2 ASN A 48 3.545 -2.108 -7.453 1.00 0.00 H new ATOM 0 HB3 ASN A 48 2.877 -3.429 -8.391 1.00 0.00 H new ATOM 0 HD21 ASN A 48 6.230 -4.541 -7.278 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.672 -4.139 -6.550 1.00 0.00 H new ATOM 692 N ALA A 49 1.740 -0.115 -9.003 1.00 0.00 N ATOM 693 CA ALA A 49 0.394 0.444 -8.986 1.00 0.00 C ATOM 694 C ALA A 49 -0.169 0.563 -10.398 1.00 0.00 C ATOM 695 O ALA A 49 -1.268 0.086 -10.681 1.00 0.00 O ATOM 696 CB ALA A 49 0.396 1.803 -8.300 1.00 0.00 C ATOM 0 H ALA A 49 2.434 0.440 -8.503 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.248 -0.234 -8.423 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.615 2.209 -8.294 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.748 1.692 -7.275 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.057 2.482 -8.839 1.00 0.00 H new ATOM 702 N VAL A 50 0.590 1.203 -11.281 1.00 0.00 N ATOM 703 CA VAL A 50 0.167 1.385 -12.664 1.00 0.00 C ATOM 704 C VAL A 50 -0.293 0.066 -13.275 1.00 0.00 C ATOM 705 O VAL A 50 -0.982 0.050 -14.296 1.00 0.00 O ATOM 706 CB VAL A 50 1.302 1.969 -13.527 1.00 0.00 C ATOM 707 CG1 VAL A 50 2.593 1.196 -13.306 1.00 0.00 C ATOM 708 CG2 VAL A 50 0.911 1.962 -14.997 1.00 0.00 C ATOM 0 H VAL A 50 1.502 1.605 -11.063 1.00 0.00 H new ATOM 0 HA VAL A 50 -0.667 2.087 -12.650 1.00 0.00 H new ATOM 0 HB VAL A 50 1.470 3.003 -13.225 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.383 1.623 -13.924 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.879 1.259 -12.256 1.00 0.00 H new ATOM 0 HG13 VAL A 50 2.443 0.152 -13.579 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.724 2.378 -15.592 1.00 0.00 H new ATOM 0 HG22 VAL A 50 0.714 0.939 -15.316 1.00 0.00 H new ATOM 0 HG23 VAL A 50 0.014 2.565 -15.138 1.00 0.00 H new ATOM 718 N ASP A 51 0.091 -1.038 -12.645 1.00 0.00 N ATOM 719 CA ASP A 51 -0.283 -2.363 -13.125 1.00 0.00 C ATOM 720 C ASP A 51 -1.502 -2.889 -12.374 1.00 0.00 C ATOM 721 O ASP A 51 -2.231 -3.745 -12.876 1.00 0.00 O ATOM 722 CB ASP A 51 0.887 -3.335 -12.968 1.00 0.00 C ATOM 723 CG ASP A 51 1.907 -3.199 -14.082 1.00 0.00 C ATOM 724 OD1 ASP A 51 2.149 -2.058 -14.528 1.00 0.00 O ATOM 725 OD2 ASP A 51 2.463 -4.233 -14.506 1.00 0.00 O ATOM 0 H ASP A 51 0.662 -1.042 -11.800 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.537 -2.281 -14.182 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.375 -3.160 -12.009 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.507 -4.356 -12.950 1.00 0.00 H new ATOM 730 N ILE A 52 -1.717 -2.371 -11.170 1.00 0.00 N ATOM 731 CA ILE A 52 -2.848 -2.789 -10.350 1.00 0.00 C ATOM 732 C ILE A 52 -4.136 -2.110 -10.803 1.00 0.00 C ATOM 733 O ILE A 52 -4.379 -0.944 -10.491 1.00 0.00 O ATOM 734 CB ILE A 52 -2.611 -2.473 -8.861 1.00 0.00 C ATOM 735 CG1 ILE A 52 -1.337 -3.161 -8.367 1.00 0.00 C ATOM 736 CG2 ILE A 52 -3.810 -2.905 -8.031 1.00 0.00 C ATOM 737 CD1 ILE A 52 -0.858 -2.655 -7.025 1.00 0.00 C ATOM 0 H ILE A 52 -1.123 -1.661 -10.740 1.00 0.00 H new ATOM 0 HA ILE A 52 -2.946 -3.868 -10.473 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.485 -1.396 -8.749 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.517 -4.234 -8.299 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.547 -3.016 -9.104 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -3.628 -2.675 -6.981 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -4.698 -2.372 -8.370 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -3.965 -3.978 -8.146 1.00 0.00 H new ATOM 0 HD11 ILE A 52 0.049 -3.187 -6.738 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.646 -1.588 -7.093 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -1.631 -2.824 -6.275 1.00 0.00 H new ATOM 749 N ASP A 53 -4.959 -2.848 -11.540 1.00 0.00 N ATOM 750 CA ASP A 53 -6.225 -2.319 -12.034 1.00 0.00 C ATOM 751 C ASP A 53 -7.153 -1.960 -10.878 1.00 0.00 C ATOM 752 O ASP A 53 -7.757 -0.887 -10.864 1.00 0.00 O ATOM 753 CB ASP A 53 -6.904 -3.337 -12.952 1.00 0.00 C ATOM 754 CG ASP A 53 -7.712 -2.677 -14.052 1.00 0.00 C ATOM 755 OD1 ASP A 53 -8.639 -1.905 -13.726 1.00 0.00 O ATOM 756 OD2 ASP A 53 -7.417 -2.931 -15.238 1.00 0.00 O ATOM 0 H ASP A 53 -4.772 -3.814 -11.808 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.014 -1.413 -12.602 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -6.146 -3.981 -13.398 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.558 -3.977 -12.359 1.00 0.00 H new ATOM 761 N ILE A 54 -7.262 -2.864 -9.910 1.00 0.00 N ATOM 762 CA ILE A 54 -8.116 -2.642 -8.750 1.00 0.00 C ATOM 763 C ILE A 54 -7.396 -3.014 -7.458 1.00 0.00 C ATOM 764 O ILE A 54 -7.372 -4.180 -7.063 1.00 0.00 O ATOM 765 CB ILE A 54 -9.422 -3.452 -8.849 1.00 0.00 C ATOM 766 CG1 ILE A 54 -10.117 -3.179 -10.184 1.00 0.00 C ATOM 767 CG2 ILE A 54 -10.344 -3.115 -7.687 1.00 0.00 C ATOM 768 CD1 ILE A 54 -11.444 -3.890 -10.331 1.00 0.00 C ATOM 0 H ILE A 54 -6.769 -3.757 -9.906 1.00 0.00 H new ATOM 0 HA ILE A 54 -8.358 -1.579 -8.735 1.00 0.00 H new ATOM 0 HB ILE A 54 -9.179 -4.513 -8.798 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -10.276 -2.106 -10.289 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -9.458 -3.485 -10.997 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -11.263 -3.696 -7.771 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -9.848 -3.356 -6.747 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -10.583 -2.052 -7.709 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -11.880 -3.650 -11.301 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -11.290 -4.967 -10.258 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -12.120 -3.566 -9.540 1.00 0.00 H new ATOM 780 N TYR A 55 -6.812 -2.016 -6.804 1.00 0.00 N ATOM 781 CA TYR A 55 -6.091 -2.238 -5.557 1.00 0.00 C ATOM 782 C TYR A 55 -7.048 -2.638 -4.438 1.00 0.00 C ATOM 783 O TYR A 55 -8.091 -2.013 -4.245 1.00 0.00 O ATOM 784 CB TYR A 55 -5.320 -0.979 -5.158 1.00 0.00 C ATOM 785 CG TYR A 55 -5.112 -0.843 -3.666 1.00 0.00 C ATOM 786 CD1 TYR A 55 -4.566 -1.883 -2.924 1.00 0.00 C ATOM 787 CD2 TYR A 55 -5.460 0.325 -3.000 1.00 0.00 C ATOM 788 CE1 TYR A 55 -4.375 -1.763 -1.561 1.00 0.00 C ATOM 789 CE2 TYR A 55 -5.271 0.454 -1.638 1.00 0.00 C ATOM 790 CZ TYR A 55 -4.729 -0.593 -0.922 1.00 0.00 C ATOM 791 OH TYR A 55 -4.539 -0.470 0.435 1.00 0.00 O ATOM 0 H TYR A 55 -6.824 -1.045 -7.117 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.385 -3.053 -5.715 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -4.349 -0.986 -5.653 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -5.857 -0.103 -5.523 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -4.286 -2.800 -3.421 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.886 1.147 -3.557 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.951 -2.581 -0.998 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -5.546 1.370 -1.136 1.00 0.00 H new ATOM 0 HH TYR A 55 -4.995 0.336 0.757 1.00 0.00 H new ATOM 801 N HIS A 56 -6.685 -3.684 -3.703 1.00 0.00 N ATOM 802 CA HIS A 56 -7.509 -4.168 -2.602 1.00 0.00 C ATOM 803 C HIS A 56 -6.828 -3.915 -1.260 1.00 0.00 C ATOM 804 O HIS A 56 -5.812 -4.534 -0.941 1.00 0.00 O ATOM 805 CB HIS A 56 -7.795 -5.661 -2.768 1.00 0.00 C ATOM 806 CG HIS A 56 -8.821 -5.962 -3.816 1.00 0.00 C ATOM 807 ND1 HIS A 56 -9.377 -7.212 -3.989 1.00 0.00 N ATOM 808 CD2 HIS A 56 -9.393 -5.165 -4.749 1.00 0.00 C ATOM 809 CE1 HIS A 56 -10.245 -7.172 -4.983 1.00 0.00 C ATOM 810 NE2 HIS A 56 -10.275 -5.941 -5.461 1.00 0.00 N ATOM 0 H HIS A 56 -5.825 -4.213 -3.850 1.00 0.00 H new ATOM 0 HA HIS A 56 -8.452 -3.621 -2.620 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.867 -6.174 -3.022 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -8.133 -6.066 -1.814 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -9.153 -8.039 -3.435 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -9.193 -4.115 -4.904 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -10.831 -8.004 -5.344 1.00 0.00 H new ATOM 819 N CYS A 57 -7.393 -3.000 -0.479 1.00 0.00 N ATOM 820 CA CYS A 57 -6.840 -2.663 0.827 1.00 0.00 C ATOM 821 C CYS A 57 -6.697 -3.910 1.696 1.00 0.00 C ATOM 822 O CYS A 57 -7.380 -4.915 1.499 1.00 0.00 O ATOM 823 CB CYS A 57 -7.729 -1.637 1.532 1.00 0.00 C ATOM 824 SG CYS A 57 -9.242 -2.340 2.262 1.00 0.00 S ATOM 0 H CYS A 57 -8.234 -2.479 -0.728 1.00 0.00 H new ATOM 0 HA CYS A 57 -5.850 -2.232 0.674 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -7.151 -1.151 2.318 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -8.009 -0.863 0.817 1.00 0.00 H new ATOM 0 HG CYS A 57 -10.018 -2.777 1.315 1.00 0.00 H new ATOM 829 N PRO A 58 -5.789 -3.844 2.681 1.00 0.00 N ATOM 830 CA PRO A 58 -5.536 -4.958 3.600 1.00 0.00 C ATOM 831 C PRO A 58 -6.700 -5.196 4.556 1.00 0.00 C ATOM 832 O PRO A 58 -6.591 -5.983 5.497 1.00 0.00 O ATOM 833 CB PRO A 58 -4.294 -4.506 4.371 1.00 0.00 C ATOM 834 CG PRO A 58 -4.326 -3.018 4.303 1.00 0.00 C ATOM 835 CD PRO A 58 -4.940 -2.678 2.973 1.00 0.00 C ATOM 0 HA PRO A 58 -5.406 -5.902 3.071 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -4.320 -4.856 5.403 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -3.383 -4.903 3.923 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -4.913 -2.602 5.122 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -3.322 -2.602 4.387 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -5.523 -1.759 3.023 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -4.180 -2.532 2.205 1.00 0.00 H new ATOM 843 N ASP A 59 -7.812 -4.513 4.309 1.00 0.00 N ATOM 844 CA ASP A 59 -8.997 -4.652 5.147 1.00 0.00 C ATOM 845 C ASP A 59 -10.107 -5.386 4.402 1.00 0.00 C ATOM 846 O ASP A 59 -10.972 -6.013 5.015 1.00 0.00 O ATOM 847 CB ASP A 59 -9.492 -3.277 5.600 1.00 0.00 C ATOM 848 CG ASP A 59 -10.148 -3.319 6.966 1.00 0.00 C ATOM 849 OD1 ASP A 59 -9.769 -4.187 7.779 1.00 0.00 O ATOM 850 OD2 ASP A 59 -11.042 -2.484 7.220 1.00 0.00 O ATOM 0 H ASP A 59 -7.918 -3.857 3.535 1.00 0.00 H new ATOM 0 HA ASP A 59 -8.724 -5.238 6.024 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -8.653 -2.582 5.624 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -10.204 -2.892 4.870 1.00 0.00 H new ATOM 855 N CYS A 60 -10.077 -5.304 3.076 1.00 0.00 N ATOM 856 CA CYS A 60 -11.081 -5.958 2.246 1.00 0.00 C ATOM 857 C CYS A 60 -10.571 -7.302 1.733 1.00 0.00 C ATOM 858 O CYS A 60 -11.347 -8.235 1.532 1.00 0.00 O ATOM 859 CB CYS A 60 -11.462 -5.061 1.067 1.00 0.00 C ATOM 860 SG CYS A 60 -12.158 -3.449 1.553 1.00 0.00 S ATOM 0 H CYS A 60 -9.368 -4.791 2.553 1.00 0.00 H new ATOM 0 HA CYS A 60 -11.964 -6.134 2.860 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -10.578 -4.892 0.452 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -12.188 -5.585 0.445 1.00 0.00 H new ATOM 0 HG CYS A 60 -11.286 -2.795 2.261 1.00 0.00 H new ATOM 865 N GLU A 61 -9.261 -7.391 1.525 1.00 0.00 N ATOM 866 CA GLU A 61 -8.648 -8.620 1.035 1.00 0.00 C ATOM 867 C GLU A 61 -8.979 -9.795 1.951 1.00 0.00 C ATOM 868 O GLU A 61 -8.875 -10.955 1.552 1.00 0.00 O ATOM 869 CB GLU A 61 -7.131 -8.453 0.930 1.00 0.00 C ATOM 870 CG GLU A 61 -6.382 -9.766 0.781 1.00 0.00 C ATOM 871 CD GLU A 61 -4.883 -9.606 0.945 1.00 0.00 C ATOM 872 OE1 GLU A 61 -4.266 -8.916 0.106 1.00 0.00 O ATOM 873 OE2 GLU A 61 -4.327 -10.169 1.910 1.00 0.00 O ATOM 0 H GLU A 61 -8.605 -6.628 1.688 1.00 0.00 H new ATOM 0 HA GLU A 61 -9.053 -8.828 0.044 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -6.903 -7.815 0.076 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.769 -7.937 1.819 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.751 -10.476 1.521 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -6.593 -10.191 -0.201 1.00 0.00 H new ATOM 880 N ALA A 62 -9.377 -9.486 3.180 1.00 0.00 N ATOM 881 CA ALA A 62 -9.725 -10.515 4.152 1.00 0.00 C ATOM 882 C ALA A 62 -11.113 -11.083 3.878 1.00 0.00 C ATOM 883 O ALA A 62 -11.573 -11.988 4.574 1.00 0.00 O ATOM 884 CB ALA A 62 -9.652 -9.953 5.565 1.00 0.00 C ATOM 0 H ALA A 62 -9.467 -8.531 3.527 1.00 0.00 H new ATOM 0 HA ALA A 62 -9.004 -11.327 4.058 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -9.914 -10.732 6.281 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.640 -9.602 5.765 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -10.350 -9.121 5.662 1.00 0.00 H new ATOM 890 N VAL A 63 -11.776 -10.546 2.859 1.00 0.00 N ATOM 891 CA VAL A 63 -13.112 -11.000 2.492 1.00 0.00 C ATOM 892 C VAL A 63 -13.235 -11.183 0.983 1.00 0.00 C ATOM 893 O VAL A 63 -13.757 -12.193 0.510 1.00 0.00 O ATOM 894 CB VAL A 63 -14.192 -10.010 2.968 1.00 0.00 C ATOM 895 CG1 VAL A 63 -15.581 -10.596 2.763 1.00 0.00 C ATOM 896 CG2 VAL A 63 -13.970 -9.642 4.427 1.00 0.00 C ATOM 0 H VAL A 63 -11.410 -9.796 2.273 1.00 0.00 H new ATOM 0 HA VAL A 63 -13.267 -11.960 2.985 1.00 0.00 H new ATOM 0 HB VAL A 63 -14.116 -9.101 2.372 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -16.331 -9.883 3.105 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -15.735 -10.805 1.704 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -15.673 -11.521 3.333 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -14.742 -8.942 4.747 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -14.019 -10.542 5.041 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -12.990 -9.178 4.540 1.00 0.00 H new ATOM 906 N PHE A 64 -12.751 -10.199 0.232 1.00 0.00 N ATOM 907 CA PHE A 64 -12.807 -10.251 -1.224 1.00 0.00 C ATOM 908 C PHE A 64 -11.665 -11.095 -1.783 1.00 0.00 C ATOM 909 O PHE A 64 -11.879 -11.977 -2.613 1.00 0.00 O ATOM 910 CB PHE A 64 -12.746 -8.838 -1.808 1.00 0.00 C ATOM 911 CG PHE A 64 -14.062 -8.116 -1.771 1.00 0.00 C ATOM 912 CD1 PHE A 64 -14.466 -7.442 -0.629 1.00 0.00 C ATOM 913 CD2 PHE A 64 -14.897 -8.112 -2.877 1.00 0.00 C ATOM 914 CE1 PHE A 64 -15.676 -6.777 -0.592 1.00 0.00 C ATOM 915 CE2 PHE A 64 -16.108 -7.448 -2.845 1.00 0.00 C ATOM 916 CZ PHE A 64 -16.499 -6.781 -1.701 1.00 0.00 C ATOM 0 H PHE A 64 -12.316 -9.356 0.608 1.00 0.00 H new ATOM 0 HA PHE A 64 -13.751 -10.715 -1.510 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -12.007 -8.257 -1.256 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -12.401 -8.895 -2.840 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.827 -7.437 0.242 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -14.598 -8.634 -3.774 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -15.978 -6.254 0.303 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -16.749 -7.451 -3.714 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.447 -6.263 -1.674 1.00 0.00 H new ATOM 926 N GLY A 65 -10.450 -10.816 -1.321 1.00 0.00 N ATOM 927 CA GLY A 65 -9.291 -11.556 -1.785 1.00 0.00 C ATOM 928 C GLY A 65 -8.158 -10.648 -2.219 1.00 0.00 C ATOM 929 O GLY A 65 -8.011 -9.527 -1.731 1.00 0.00 O ATOM 0 H GLY A 65 -10.248 -10.090 -0.633 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.941 -12.213 -0.989 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -9.581 -12.194 -2.620 1.00 0.00 H new ATOM 933 N PRO A 66 -7.332 -11.133 -3.157 1.00 0.00 N ATOM 934 CA PRO A 66 -6.191 -10.374 -3.677 1.00 0.00 C ATOM 935 C PRO A 66 -6.625 -9.189 -4.533 1.00 0.00 C ATOM 936 O PRO A 66 -7.807 -9.029 -4.835 1.00 0.00 O ATOM 937 CB PRO A 66 -5.438 -11.401 -4.527 1.00 0.00 C ATOM 938 CG PRO A 66 -6.475 -12.393 -4.928 1.00 0.00 C ATOM 939 CD PRO A 66 -7.447 -12.461 -3.783 1.00 0.00 C ATOM 0 HA PRO A 66 -5.591 -9.942 -2.877 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -4.979 -10.934 -5.398 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -4.636 -11.874 -3.959 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -6.975 -12.085 -5.847 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -6.028 -13.369 -5.119 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -8.462 -12.655 -4.129 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -7.190 -13.258 -3.085 1.00 0.00 H new ATOM 947 N SER A 67 -5.660 -8.361 -4.922 1.00 0.00 N ATOM 948 CA SER A 67 -5.944 -7.189 -5.742 1.00 0.00 C ATOM 949 C SER A 67 -5.877 -7.534 -7.226 1.00 0.00 C ATOM 950 O SER A 67 -4.939 -8.190 -7.680 1.00 0.00 O ATOM 951 CB SER A 67 -4.954 -6.066 -5.423 1.00 0.00 C ATOM 952 OG SER A 67 -4.853 -5.858 -4.025 1.00 0.00 O ATOM 0 H SER A 67 -4.676 -8.480 -4.683 1.00 0.00 H new ATOM 0 HA SER A 67 -6.954 -6.851 -5.511 1.00 0.00 H new ATOM 0 HB2 SER A 67 -3.973 -6.315 -5.829 1.00 0.00 H new ATOM 0 HB3 SER A 67 -5.275 -5.145 -5.909 1.00 0.00 H new ATOM 0 HG SER A 67 -4.104 -5.255 -3.837 1.00 0.00 H new ATOM 958 N ILE A 68 -6.879 -7.089 -7.976 1.00 0.00 N ATOM 959 CA ILE A 68 -6.935 -7.349 -9.409 1.00 0.00 C ATOM 960 C ILE A 68 -5.766 -6.691 -10.134 1.00 0.00 C ATOM 961 O ILE A 68 -5.166 -5.742 -9.630 1.00 0.00 O ATOM 962 CB ILE A 68 -8.254 -6.844 -10.023 1.00 0.00 C ATOM 963 CG1 ILE A 68 -9.446 -7.330 -9.195 1.00 0.00 C ATOM 964 CG2 ILE A 68 -8.380 -7.310 -11.466 1.00 0.00 C ATOM 965 CD1 ILE A 68 -9.581 -8.836 -9.156 1.00 0.00 C ATOM 0 H ILE A 68 -7.664 -6.546 -7.615 1.00 0.00 H new ATOM 0 HA ILE A 68 -6.876 -8.430 -9.535 1.00 0.00 H new ATOM 0 HB ILE A 68 -8.248 -5.754 -10.013 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -9.347 -6.956 -8.176 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -10.361 -6.902 -9.604 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -9.317 -6.945 -11.886 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -7.545 -6.920 -12.049 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -8.368 -8.399 -11.499 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -10.446 -9.108 -8.552 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -9.712 -9.216 -10.169 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -8.682 -9.271 -8.719 1.00 0.00 H new ATOM 977 N MET A 69 -5.449 -7.201 -11.319 1.00 0.00 N ATOM 978 CA MET A 69 -4.353 -6.660 -12.115 1.00 0.00 C ATOM 979 C MET A 69 -4.837 -6.256 -13.504 1.00 0.00 C ATOM 980 O MET A 69 -5.650 -6.949 -14.115 1.00 0.00 O ATOM 981 CB MET A 69 -3.225 -7.687 -12.233 1.00 0.00 C ATOM 982 CG MET A 69 -2.498 -7.945 -10.924 1.00 0.00 C ATOM 983 SD MET A 69 -0.764 -8.377 -11.166 1.00 0.00 S ATOM 984 CE MET A 69 0.021 -6.789 -10.898 1.00 0.00 C ATOM 0 H MET A 69 -5.935 -7.988 -11.749 1.00 0.00 H new ATOM 0 HA MET A 69 -3.974 -5.772 -11.610 1.00 0.00 H new ATOM 0 HB2 MET A 69 -3.637 -8.626 -12.601 1.00 0.00 H new ATOM 0 HB3 MET A 69 -2.506 -7.341 -12.976 1.00 0.00 H new ATOM 0 HG2 MET A 69 -2.563 -7.057 -10.296 1.00 0.00 H new ATOM 0 HG3 MET A 69 -2.998 -8.752 -10.388 1.00 0.00 H new ATOM 0 HE1 MET A 69 1.098 -6.889 -11.031 1.00 0.00 H new ATOM 0 HE2 MET A 69 -0.368 -6.065 -11.614 1.00 0.00 H new ATOM 0 HE3 MET A 69 -0.189 -6.446 -9.885 1.00 0.00 H new ATOM 994 N LYS A 70 -4.332 -5.131 -13.998 1.00 0.00 N ATOM 995 CA LYS A 70 -4.711 -4.634 -15.315 1.00 0.00 C ATOM 996 C LYS A 70 -4.365 -5.650 -16.399 1.00 0.00 C ATOM 997 O LYS A 70 -3.718 -6.661 -16.132 1.00 0.00 O ATOM 998 CB LYS A 70 -4.010 -3.305 -15.604 1.00 0.00 C ATOM 999 CG LYS A 70 -4.347 -2.211 -14.605 1.00 0.00 C ATOM 1000 CD LYS A 70 -3.543 -0.949 -14.870 1.00 0.00 C ATOM 1001 CE LYS A 70 -3.582 -0.004 -13.679 1.00 0.00 C ATOM 1002 NZ LYS A 70 -3.092 1.357 -14.034 1.00 0.00 N ATOM 0 H LYS A 70 -3.658 -4.545 -13.505 1.00 0.00 H new ATOM 0 HA LYS A 70 -5.789 -4.476 -15.319 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -2.932 -3.465 -15.605 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -4.284 -2.969 -16.604 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -5.412 -1.983 -14.658 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -4.147 -2.566 -13.594 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -2.509 -1.215 -15.092 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -3.938 -0.443 -15.751 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -4.603 0.064 -13.303 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -2.972 -0.411 -12.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -3.118 1.966 -13.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -2.115 1.294 -14.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -3.700 1.763 -14.774 1.00 0.00 H new