USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 433 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 13 TYR OH : rot 133:sc= -1.94! USER MOD Set 1.2: A 46 ASN :FLIP amide:sc= -0.18 F(o=-4,f=-2.1) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot -105:sc= 0.859 USER MOD Single : A 15 ASN : amide:sc= -2.2! C(o=-2.2!,f=-2.6!) USER MOD Single : A 17 ASN :FLIP amide:sc= -2.65! C(o=-4.8!,f=-2.7!) USER MOD Single : A 20 SER OG : rot 131:sc= 0.0378 USER MOD Single : A 24 ASN : amide:sc= -0.728 K(o=-0.73,f=-3.7!) USER MOD Single : A 29 ASN : amide:sc= 0.0869 K(o=0.087,f=-0.87) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.349 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -0.262 X(o=-0.26,f=0) USER MOD Single : A 38 THR OG1 : rot 53:sc= 0.634 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot -66:sc= -7.09! USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 MET CE :methyl 143:sc= -9.14! (180deg=-12.5!) USER MOD Single : A 66 LYS NZ :NH3+ 157:sc= -0.0975 (180deg=-0.488) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N GLU A 8 6.034 -2.780 8.475 1.00 0.00 N ATOM 105 CA GLU A 8 6.034 -1.326 8.370 1.00 0.00 C ATOM 106 C GLU A 8 4.629 -0.800 8.097 1.00 0.00 C ATOM 107 O GLU A 8 4.002 -1.166 7.102 1.00 0.00 O ATOM 108 CB GLU A 8 6.986 -0.874 7.262 1.00 0.00 C ATOM 109 CG GLU A 8 8.285 -1.661 7.217 1.00 0.00 C ATOM 110 CD GLU A 8 9.506 -0.768 7.116 1.00 0.00 C ATOM 111 OE1 GLU A 8 9.383 0.440 7.410 1.00 0.00 O ATOM 112 OE2 GLU A 8 10.583 -1.275 6.742 1.00 0.00 O ATOM 0 HA GLU A 8 6.376 -0.918 9.321 1.00 0.00 H new ATOM 0 HB2 GLU A 8 6.481 -0.967 6.300 1.00 0.00 H new ATOM 0 HB3 GLU A 8 7.216 0.182 7.400 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.363 -2.277 8.113 1.00 0.00 H new ATOM 0 HG3 GLU A 8 8.265 -2.340 6.364 1.00 0.00 H new ATOM 119 N LYS A 9 4.140 0.060 8.984 1.00 0.00 N ATOM 120 CA LYS A 9 2.808 0.636 8.838 1.00 0.00 C ATOM 121 C LYS A 9 2.889 2.131 8.551 1.00 0.00 C ATOM 122 O LYS A 9 3.450 2.897 9.335 1.00 0.00 O ATOM 123 CB LYS A 9 1.979 0.389 10.100 1.00 0.00 C ATOM 124 CG LYS A 9 2.325 1.323 11.248 1.00 0.00 C ATOM 125 CD LYS A 9 1.561 2.633 11.150 1.00 0.00 C ATOM 126 CE LYS A 9 2.440 3.820 11.511 1.00 0.00 C ATOM 127 NZ LYS A 9 2.071 4.403 12.830 1.00 0.00 N ATOM 0 H LYS A 9 4.646 0.374 9.812 1.00 0.00 H new ATOM 0 HA LYS A 9 2.321 0.149 7.993 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.922 0.501 9.858 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.125 -0.641 10.424 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.095 0.837 12.196 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.396 1.524 11.244 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.178 2.757 10.137 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.698 2.603 11.815 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.484 3.506 11.532 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.353 4.584 10.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.693 5.209 13.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.083 4.726 12.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.179 3.681 13.571 1.00 0.00 H new ATOM 141 N LYS A 10 2.316 2.540 7.423 1.00 0.00 N ATOM 142 CA LYS A 10 2.314 3.942 7.029 1.00 0.00 C ATOM 143 C LYS A 10 0.957 4.334 6.458 1.00 0.00 C ATOM 144 O LYS A 10 0.007 3.552 6.498 1.00 0.00 O ATOM 145 CB LYS A 10 3.411 4.217 5.997 1.00 0.00 C ATOM 146 CG LYS A 10 4.387 5.303 6.423 1.00 0.00 C ATOM 147 CD LYS A 10 5.003 4.997 7.778 1.00 0.00 C ATOM 148 CE LYS A 10 6.517 5.133 7.744 1.00 0.00 C ATOM 149 NZ LYS A 10 6.980 6.363 8.444 1.00 0.00 N ATOM 0 H LYS A 10 1.846 1.918 6.765 1.00 0.00 H new ATOM 0 HA LYS A 10 2.511 4.542 7.917 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.963 3.296 5.811 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.947 4.506 5.054 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.176 5.398 5.677 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.870 6.262 6.465 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.592 5.674 8.527 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.734 3.985 8.081 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.971 4.258 8.209 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.856 5.155 6.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.017 6.419 8.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.568 7.200 7.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.679 6.331 9.439 1.00 0.00 H new ATOM 163 N GLU A 11 0.871 5.547 5.927 1.00 0.00 N ATOM 164 CA GLU A 11 -0.372 6.038 5.349 1.00 0.00 C ATOM 165 C GLU A 11 -0.562 5.504 3.934 1.00 0.00 C ATOM 166 O GLU A 11 0.208 5.827 3.029 1.00 0.00 O ATOM 167 CB GLU A 11 -0.384 7.567 5.335 1.00 0.00 C ATOM 168 CG GLU A 11 -0.240 8.189 6.714 1.00 0.00 C ATOM 169 CD GLU A 11 0.586 9.459 6.697 1.00 0.00 C ATOM 170 OE1 GLU A 11 0.476 10.227 5.718 1.00 0.00 O ATOM 171 OE2 GLU A 11 1.345 9.688 7.663 1.00 0.00 O ATOM 0 H GLU A 11 1.647 6.208 5.885 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.196 5.681 5.967 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.426 7.923 4.699 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.316 7.911 4.886 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.230 8.409 7.114 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.223 7.468 7.387 1.00 0.00 H new ATOM 178 N CYS A 12 -1.601 4.697 3.746 1.00 0.00 N ATOM 179 CA CYS A 12 -1.899 4.133 2.441 1.00 0.00 C ATOM 180 C CYS A 12 -2.176 5.255 1.455 1.00 0.00 C ATOM 181 O CYS A 12 -2.319 6.409 1.854 1.00 0.00 O ATOM 182 CB CYS A 12 -3.105 3.195 2.528 1.00 0.00 C ATOM 183 SG CYS A 12 -3.374 2.187 1.037 1.00 0.00 S ATOM 0 H CYS A 12 -2.249 4.421 4.483 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.040 3.556 2.097 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.974 2.532 3.383 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.000 3.788 2.718 1.00 0.00 H new ATOM 188 N TYR A 13 -2.239 4.932 0.173 1.00 0.00 N ATOM 189 CA TYR A 13 -2.484 5.956 -0.825 1.00 0.00 C ATOM 190 C TYR A 13 -3.353 5.460 -1.966 1.00 0.00 C ATOM 191 O TYR A 13 -3.218 4.328 -2.434 1.00 0.00 O ATOM 192 CB TYR A 13 -1.166 6.470 -1.383 1.00 0.00 C ATOM 193 CG TYR A 13 -0.742 7.790 -0.797 1.00 0.00 C ATOM 194 CD1 TYR A 13 -0.252 7.865 0.498 1.00 0.00 C ATOM 195 CD2 TYR A 13 -0.825 8.958 -1.538 1.00 0.00 C ATOM 196 CE1 TYR A 13 0.146 9.070 1.041 1.00 0.00 C ATOM 197 CE2 TYR A 13 -0.430 10.170 -1.007 1.00 0.00 C ATOM 198 CZ TYR A 13 0.054 10.222 0.282 1.00 0.00 C ATOM 199 OH TYR A 13 0.437 11.430 0.813 1.00 0.00 O ATOM 0 H TYR A 13 -2.126 3.987 -0.194 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.021 6.762 -0.325 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.387 5.731 -1.195 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.253 6.573 -2.465 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.181 6.966 1.092 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.205 8.920 -2.548 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.526 9.113 2.051 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.500 11.071 -1.598 1.00 0.00 H new ATOM 0 HH TYR A 13 1.012 11.901 0.174 1.00 0.00 H new ATOM 209 N TYR A 14 -4.227 6.342 -2.420 1.00 0.00 N ATOM 210 CA TYR A 14 -5.119 6.052 -3.527 1.00 0.00 C ATOM 211 C TYR A 14 -5.347 7.317 -4.340 1.00 0.00 C ATOM 212 O TYR A 14 -6.288 7.399 -5.129 1.00 0.00 O ATOM 213 CB TYR A 14 -6.456 5.508 -3.022 1.00 0.00 C ATOM 214 CG TYR A 14 -6.346 4.678 -1.764 1.00 0.00 C ATOM 215 CD1 TYR A 14 -5.889 5.238 -0.576 1.00 0.00 C ATOM 216 CD2 TYR A 14 -6.701 3.335 -1.762 1.00 0.00 C ATOM 217 CE1 TYR A 14 -5.791 4.481 0.576 1.00 0.00 C ATOM 218 CE2 TYR A 14 -6.606 2.574 -0.614 1.00 0.00 C ATOM 219 CZ TYR A 14 -6.150 3.151 0.552 1.00 0.00 C ATOM 220 OH TYR A 14 -6.054 2.395 1.697 1.00 0.00 O ATOM 0 H TYR A 14 -4.337 7.278 -2.031 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.658 5.291 -4.156 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.130 6.344 -2.835 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.910 4.902 -3.806 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.606 6.280 -0.553 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -7.057 2.879 -2.674 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.435 4.930 1.491 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.888 1.531 -0.629 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.279 1.799 1.632 1.00 0.00 H new ATOM 230 N ASN A 15 -4.488 8.317 -4.130 1.00 0.00 N ATOM 231 CA ASN A 15 -4.617 9.577 -4.835 1.00 0.00 C ATOM 232 C ASN A 15 -3.262 10.206 -5.159 1.00 0.00 C ATOM 233 O ASN A 15 -3.220 11.335 -5.636 1.00 0.00 O ATOM 234 CB ASN A 15 -5.455 10.556 -4.011 1.00 0.00 C ATOM 235 CG ASN A 15 -6.391 11.382 -4.872 1.00 0.00 C ATOM 236 OD1 ASN A 15 -6.158 12.568 -5.101 1.00 0.00 O ATOM 237 ND2 ASN A 15 -7.457 10.754 -5.355 1.00 0.00 N ATOM 0 H ASN A 15 -3.703 8.272 -3.480 1.00 0.00 H new ATOM 0 HA ASN A 15 -5.115 9.365 -5.781 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -6.037 10.002 -3.275 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -4.792 11.221 -3.458 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -8.123 11.257 -5.942 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.610 9.769 -5.139 1.00 0.00 H new ATOM 244 N LEU A 16 -2.150 9.508 -4.887 1.00 0.00 N ATOM 245 CA LEU A 16 -0.837 10.088 -5.153 1.00 0.00 C ATOM 246 C LEU A 16 -0.422 9.902 -6.590 1.00 0.00 C ATOM 247 O LEU A 16 -1.107 10.409 -7.462 1.00 0.00 O ATOM 248 CB LEU A 16 0.271 9.559 -4.230 1.00 0.00 C ATOM 249 CG LEU A 16 0.437 8.027 -4.110 1.00 0.00 C ATOM 250 CD1 LEU A 16 -0.195 7.278 -5.277 1.00 0.00 C ATOM 251 CD2 LEU A 16 1.914 7.674 -4.008 1.00 0.00 C ATOM 0 H LEU A 16 -2.136 8.567 -4.494 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.957 11.151 -4.944 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.219 9.973 -4.573 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.093 9.956 -3.231 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.085 7.715 -3.206 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.050 6.206 -5.143 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.262 7.498 -5.315 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.274 7.594 -6.209 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.025 6.593 -3.924 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.434 8.024 -4.900 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.342 8.152 -3.127 1.00 0.00 H new ATOM 263 N ASN A 17 0.700 9.224 -6.835 1.00 0.00 N ATOM 264 CA ASN A 17 1.170 8.996 -8.190 1.00 0.00 C ATOM 265 C ASN A 17 2.674 8.743 -8.250 1.00 0.00 C ATOM 266 O ASN A 17 3.181 8.232 -9.249 1.00 0.00 O ATOM 267 CB ASN A 17 0.795 10.159 -9.101 1.00 0.00 C ATOM 268 CG ASN A 17 -0.441 9.847 -9.927 1.00 0.00 C ATOM 269 OD1 ASN A 17 -1.302 8.980 -9.395 1.00 0.00 O flip ATOM 270 ND2 ASN A 17 -0.621 10.374 -11.024 1.00 0.00 N flip ATOM 0 H ASN A 17 1.296 8.826 -6.109 1.00 0.00 H new ATOM 0 HA ASN A 17 0.672 8.093 -8.544 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.616 11.050 -8.499 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.629 10.385 -9.765 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.065 11.032 -11.392 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.457 10.152 -11.565 1.00 0.00 H new ATOM 277 N ASP A 18 3.385 9.093 -7.189 1.00 0.00 N ATOM 278 CA ASP A 18 4.827 8.890 -7.148 1.00 0.00 C ATOM 279 C ASP A 18 5.426 9.502 -5.893 1.00 0.00 C ATOM 280 O ASP A 18 5.114 10.639 -5.544 1.00 0.00 O ATOM 281 CB ASP A 18 5.486 9.496 -8.389 1.00 0.00 C ATOM 282 CG ASP A 18 6.104 8.444 -9.287 1.00 0.00 C ATOM 283 OD1 ASP A 18 5.346 7.736 -9.982 1.00 0.00 O ATOM 284 OD2 ASP A 18 7.347 8.326 -9.296 1.00 0.00 O ATOM 0 H ASP A 18 2.991 9.517 -6.349 1.00 0.00 H new ATOM 0 HA ASP A 18 5.016 7.817 -7.133 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.743 10.060 -8.953 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.256 10.203 -8.080 1.00 0.00 H new ATOM 289 N ALA A 19 6.285 8.742 -5.221 1.00 0.00 N ATOM 290 CA ALA A 19 6.930 9.213 -4.002 1.00 0.00 C ATOM 291 C ALA A 19 7.510 10.611 -4.197 1.00 0.00 C ATOM 292 O ALA A 19 8.692 10.766 -4.498 1.00 0.00 O ATOM 293 CB ALA A 19 8.017 8.242 -3.570 1.00 0.00 C ATOM 0 H ALA A 19 6.550 7.798 -5.501 1.00 0.00 H new ATOM 0 HA ALA A 19 6.176 9.266 -3.216 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.490 8.607 -2.658 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.577 7.263 -3.383 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.765 8.159 -4.358 1.00 0.00 H new ATOM 299 N SER A 20 6.660 11.620 -4.020 1.00 0.00 N ATOM 300 CA SER A 20 7.058 13.018 -4.170 1.00 0.00 C ATOM 301 C SER A 20 5.846 13.882 -4.513 1.00 0.00 C ATOM 302 O SER A 20 5.119 14.324 -3.626 1.00 0.00 O ATOM 303 CB SER A 20 8.140 13.156 -5.239 1.00 0.00 C ATOM 304 OG SER A 20 7.796 12.439 -6.411 1.00 0.00 O ATOM 0 H SER A 20 5.679 11.493 -3.769 1.00 0.00 H new ATOM 0 HA SER A 20 7.470 13.365 -3.222 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.282 14.209 -5.482 1.00 0.00 H new ATOM 0 HB3 SER A 20 9.089 12.788 -4.849 1.00 0.00 H new ATOM 0 HG SER A 20 7.912 13.017 -7.194 1.00 0.00 H new ATOM 310 N LEU A 21 5.614 14.094 -5.800 1.00 0.00 N ATOM 311 CA LEU A 21 4.462 14.872 -6.247 1.00 0.00 C ATOM 312 C LEU A 21 3.203 14.326 -5.587 1.00 0.00 C ATOM 313 O LEU A 21 2.217 15.033 -5.378 1.00 0.00 O ATOM 314 CB LEU A 21 4.322 14.740 -7.759 1.00 0.00 C ATOM 315 CG LEU A 21 4.300 13.290 -8.244 1.00 0.00 C ATOM 316 CD1 LEU A 21 2.971 12.630 -7.897 1.00 0.00 C ATOM 317 CD2 LEU A 21 4.557 13.213 -9.740 1.00 0.00 C ATOM 0 H LEU A 21 6.204 13.741 -6.553 1.00 0.00 H new ATOM 0 HA LEU A 21 4.601 15.919 -5.977 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.404 15.235 -8.076 1.00 0.00 H new ATOM 0 HB3 LEU A 21 5.148 15.263 -8.240 1.00 0.00 H new ATOM 0 HG LEU A 21 5.099 12.751 -7.734 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.974 11.599 -8.250 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.829 12.643 -6.816 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.158 13.175 -8.376 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.536 12.171 -10.060 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.786 13.771 -10.271 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.534 13.642 -9.964 1.00 0.00 H new ATOM 329 N CYS A 22 3.277 13.039 -5.285 1.00 0.00 N ATOM 330 CA CYS A 22 2.215 12.276 -4.667 1.00 0.00 C ATOM 331 C CYS A 22 0.960 13.072 -4.330 1.00 0.00 C ATOM 332 O CYS A 22 0.954 13.908 -3.427 1.00 0.00 O ATOM 333 CB CYS A 22 2.754 11.578 -3.414 1.00 0.00 C ATOM 334 SG CYS A 22 2.221 12.293 -1.816 1.00 0.00 S ATOM 0 H CYS A 22 4.110 12.481 -5.472 1.00 0.00 H new ATOM 0 HA CYS A 22 1.894 11.550 -5.414 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.448 10.532 -3.443 1.00 0.00 H new ATOM 0 HB3 CYS A 22 3.843 11.593 -3.452 1.00 0.00 H new ATOM 339 N ASP A 23 -0.129 12.772 -5.019 1.00 0.00 N ATOM 340 CA ASP A 23 -1.385 13.424 -4.689 1.00 0.00 C ATOM 341 C ASP A 23 -2.140 12.607 -3.603 1.00 0.00 C ATOM 342 O ASP A 23 -1.936 11.392 -3.429 1.00 0.00 O ATOM 343 CB ASP A 23 -2.247 13.632 -5.937 1.00 0.00 C ATOM 344 CG ASP A 23 -2.065 15.008 -6.545 1.00 0.00 C ATOM 345 OD1 ASP A 23 -1.119 15.185 -7.341 1.00 0.00 O ATOM 346 OD2 ASP A 23 -2.869 15.910 -6.225 1.00 0.00 O ATOM 0 H ASP A 23 -0.171 12.102 -5.787 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.168 14.412 -4.284 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -1.995 12.874 -6.679 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.296 13.489 -5.678 1.00 0.00 H new ATOM 351 N ASN A 24 -2.983 13.276 -2.825 1.00 0.00 N ATOM 352 CA ASN A 24 -3.695 12.592 -1.746 1.00 0.00 C ATOM 353 C ASN A 24 -5.204 12.798 -1.802 1.00 0.00 C ATOM 354 O ASN A 24 -5.731 13.463 -2.694 1.00 0.00 O ATOM 355 CB ASN A 24 -3.163 13.064 -0.392 1.00 0.00 C ATOM 356 CG ASN A 24 -3.604 14.476 -0.059 1.00 0.00 C ATOM 357 OD1 ASN A 24 -4.225 15.155 -0.878 1.00 0.00 O ATOM 358 ND2 ASN A 24 -3.285 14.926 1.149 1.00 0.00 N ATOM 0 H ASN A 24 -3.189 14.271 -2.915 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.513 11.525 -1.876 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.508 12.385 0.388 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.074 13.018 -0.396 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.555 15.869 1.430 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.770 14.329 1.796 1.00 0.00 H new ATOM 365 N VAL A 25 -5.884 12.205 -0.822 1.00 0.00 N ATOM 366 CA VAL A 25 -7.334 12.285 -0.709 1.00 0.00 C ATOM 367 C VAL A 25 -7.825 11.390 0.427 1.00 0.00 C ATOM 368 O VAL A 25 -8.805 11.698 1.105 1.00 0.00 O ATOM 369 CB VAL A 25 -8.029 11.871 -2.023 1.00 0.00 C ATOM 370 CG1 VAL A 25 -8.067 10.356 -2.160 1.00 0.00 C ATOM 371 CG2 VAL A 25 -9.431 12.456 -2.093 1.00 0.00 C ATOM 0 H VAL A 25 -5.442 11.656 -0.085 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.589 13.323 -0.497 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.451 12.270 -2.856 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.561 10.087 -3.094 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.049 9.965 -2.163 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.617 9.929 -1.322 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.905 12.153 -3.027 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.020 12.091 -1.252 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.374 13.544 -2.051 1.00 0.00 H new ATOM 381 N LEU A 26 -7.119 10.281 0.627 1.00 0.00 N ATOM 382 CA LEU A 26 -7.444 9.320 1.675 1.00 0.00 C ATOM 383 C LEU A 26 -6.249 8.403 1.912 1.00 0.00 C ATOM 384 O LEU A 26 -5.891 7.608 1.043 1.00 0.00 O ATOM 385 CB LEU A 26 -8.674 8.498 1.287 1.00 0.00 C ATOM 386 CG LEU A 26 -10.018 9.179 1.549 1.00 0.00 C ATOM 387 CD1 LEU A 26 -10.630 9.669 0.246 1.00 0.00 C ATOM 388 CD2 LEU A 26 -10.967 8.226 2.261 1.00 0.00 C ATOM 0 H LEU A 26 -6.306 10.024 0.067 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.672 9.860 2.594 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -8.609 8.253 0.227 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.649 7.555 1.834 1.00 0.00 H new ATOM 0 HG LEU A 26 -9.849 10.041 2.194 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -11.586 10.151 0.452 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.957 10.385 -0.226 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -10.787 8.823 -0.423 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -11.919 8.726 2.440 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -11.131 7.345 1.641 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.532 7.923 3.213 1.00 0.00 H new ATOM 400 N ALA A 27 -5.615 8.530 3.073 1.00 0.00 N ATOM 401 CA ALA A 27 -4.443 7.722 3.378 1.00 0.00 C ATOM 402 C ALA A 27 -4.411 7.270 4.836 1.00 0.00 C ATOM 403 O ALA A 27 -3.777 7.905 5.679 1.00 0.00 O ATOM 404 CB ALA A 27 -3.185 8.510 3.045 1.00 0.00 C ATOM 0 H ALA A 27 -5.890 9.178 3.811 1.00 0.00 H new ATOM 0 HA ALA A 27 -4.493 6.821 2.767 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.307 7.906 3.273 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.185 8.765 1.985 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.161 9.424 3.638 1.00 0.00 H new ATOM 410 N PRO A 28 -5.075 6.146 5.145 1.00 0.00 N ATOM 411 CA PRO A 28 -5.100 5.587 6.500 1.00 0.00 C ATOM 412 C PRO A 28 -3.769 4.928 6.846 1.00 0.00 C ATOM 413 O PRO A 28 -3.046 4.493 5.955 1.00 0.00 O ATOM 414 CB PRO A 28 -6.213 4.542 6.423 1.00 0.00 C ATOM 415 CG PRO A 28 -6.209 4.103 5.000 1.00 0.00 C ATOM 416 CD PRO A 28 -5.834 5.317 4.191 1.00 0.00 C ATOM 0 HA PRO A 28 -5.266 6.342 7.269 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -6.022 3.707 7.097 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -7.177 4.966 6.706 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -5.495 3.294 4.843 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -7.188 3.725 4.706 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -5.231 5.050 3.323 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.715 5.839 3.819 1.00 0.00 H new ATOM 424 N ASN A 29 -3.435 4.857 8.128 1.00 0.00 N ATOM 425 CA ASN A 29 -2.170 4.250 8.532 1.00 0.00 C ATOM 426 C ASN A 29 -2.322 2.752 8.770 1.00 0.00 C ATOM 427 O ASN A 29 -2.872 2.322 9.785 1.00 0.00 O ATOM 428 CB ASN A 29 -1.614 4.925 9.789 1.00 0.00 C ATOM 429 CG ASN A 29 -2.367 6.188 10.160 1.00 0.00 C ATOM 430 OD1 ASN A 29 -3.447 6.131 10.748 1.00 0.00 O ATOM 431 ND2 ASN A 29 -1.798 7.337 9.816 1.00 0.00 N ATOM 0 H ASN A 29 -4.010 5.205 8.895 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.465 4.397 7.714 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.658 4.223 10.622 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.563 5.167 9.631 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.257 8.220 10.038 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -0.902 7.337 9.329 1.00 0.00 H new ATOM 438 N VAL A 30 -1.819 1.964 7.825 1.00 0.00 N ATOM 439 CA VAL A 30 -1.879 0.510 7.914 1.00 0.00 C ATOM 440 C VAL A 30 -0.574 -0.110 7.430 1.00 0.00 C ATOM 441 O VAL A 30 0.419 0.589 7.229 1.00 0.00 O ATOM 442 CB VAL A 30 -3.035 -0.068 7.074 1.00 0.00 C ATOM 443 CG1 VAL A 30 -4.327 0.687 7.335 1.00 0.00 C ATOM 444 CG2 VAL A 30 -2.688 -0.038 5.593 1.00 0.00 C ATOM 0 H VAL A 30 -1.362 2.312 6.982 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.047 0.265 8.963 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.183 -1.106 7.373 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -5.127 0.260 6.730 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.588 0.608 8.390 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.195 1.736 7.072 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.516 -0.450 5.017 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.507 0.991 5.283 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.792 -0.633 5.417 1.00 0.00 H new ATOM 454 N THR A 31 -0.586 -1.422 7.232 1.00 0.00 N ATOM 455 CA THR A 31 0.593 -2.130 6.754 1.00 0.00 C ATOM 456 C THR A 31 0.521 -2.311 5.242 1.00 0.00 C ATOM 457 O THR A 31 -0.488 -2.778 4.714 1.00 0.00 O ATOM 458 CB THR A 31 0.719 -3.489 7.443 1.00 0.00 C ATOM 459 OG1 THR A 31 -0.428 -3.763 8.229 1.00 0.00 O ATOM 460 CG2 THR A 31 1.929 -3.590 8.348 1.00 0.00 C ATOM 0 H THR A 31 -1.399 -2.016 7.395 1.00 0.00 H new ATOM 0 HA THR A 31 1.475 -1.537 6.996 1.00 0.00 H new ATOM 0 HB THR A 31 0.826 -4.213 6.635 1.00 0.00 H new ATOM 0 HG1 THR A 31 -0.328 -4.638 8.660 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.959 -4.579 8.806 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.835 -3.433 7.763 1.00 0.00 H new ATOM 0 HG23 THR A 31 1.865 -2.831 9.128 1.00 0.00 H new ATOM 468 N LYS A 32 1.594 -1.928 4.555 1.00 0.00 N ATOM 469 CA LYS A 32 1.658 -2.034 3.099 1.00 0.00 C ATOM 470 C LYS A 32 0.844 -3.217 2.590 1.00 0.00 C ATOM 471 O LYS A 32 0.138 -3.111 1.586 1.00 0.00 O ATOM 472 CB LYS A 32 3.111 -2.166 2.645 1.00 0.00 C ATOM 473 CG LYS A 32 3.292 -2.063 1.139 1.00 0.00 C ATOM 474 CD LYS A 32 4.659 -2.568 0.706 1.00 0.00 C ATOM 475 CE LYS A 32 5.779 -1.773 1.358 1.00 0.00 C ATOM 476 NZ LYS A 32 7.028 -2.574 1.485 1.00 0.00 N ATOM 0 H LYS A 32 2.434 -1.540 4.984 1.00 0.00 H new ATOM 0 HA LYS A 32 1.229 -1.124 2.679 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.705 -1.390 3.127 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.503 -3.125 2.985 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.515 -2.640 0.638 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.171 -1.026 0.827 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.759 -3.621 0.968 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.747 -2.500 -0.378 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.980 -0.878 0.768 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.460 -1.439 2.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.767 -1.996 1.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.843 -3.415 2.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.347 -2.871 0.541 1.00 0.00 H new ATOM 490 N GLN A 33 0.940 -4.343 3.287 1.00 0.00 N ATOM 491 CA GLN A 33 0.205 -5.539 2.900 1.00 0.00 C ATOM 492 C GLN A 33 -1.284 -5.239 2.782 1.00 0.00 C ATOM 493 O GLN A 33 -1.854 -5.302 1.694 1.00 0.00 O ATOM 494 CB GLN A 33 0.436 -6.657 3.916 1.00 0.00 C ATOM 495 CG GLN A 33 1.869 -6.739 4.408 1.00 0.00 C ATOM 496 CD GLN A 33 2.373 -8.167 4.501 1.00 0.00 C ATOM 497 OE1 GLN A 33 2.643 -8.672 5.590 1.00 0.00 O ATOM 498 NE2 GLN A 33 2.500 -8.824 3.353 1.00 0.00 N ATOM 0 H GLN A 33 1.518 -4.452 4.120 1.00 0.00 H new ATOM 0 HA GLN A 33 0.572 -5.866 1.927 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -0.225 -6.504 4.769 1.00 0.00 H new ATOM 0 HB3 GLN A 33 0.160 -7.610 3.465 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.513 -6.173 3.735 1.00 0.00 H new ATOM 0 HG3 GLN A 33 1.940 -6.268 5.388 1.00 0.00 H new ATOM 0 HE21 GLN A 33 2.264 -8.364 2.474 1.00 0.00 H new ATOM 0 HE22 GLN A 33 2.833 -9.788 3.351 1.00 0.00 H new ATOM 507 N GLU A 34 -1.904 -4.908 3.909 1.00 0.00 N ATOM 508 CA GLU A 34 -3.327 -4.592 3.937 1.00 0.00 C ATOM 509 C GLU A 34 -3.659 -3.480 2.949 1.00 0.00 C ATOM 510 O GLU A 34 -4.546 -3.623 2.106 1.00 0.00 O ATOM 511 CB GLU A 34 -3.749 -4.176 5.348 1.00 0.00 C ATOM 512 CG GLU A 34 -3.000 -4.910 6.448 1.00 0.00 C ATOM 513 CD GLU A 34 -2.732 -6.362 6.101 1.00 0.00 C ATOM 514 OE1 GLU A 34 -3.540 -6.954 5.354 1.00 0.00 O ATOM 515 OE2 GLU A 34 -1.715 -6.909 6.578 1.00 0.00 O ATOM 0 H GLU A 34 -1.442 -4.851 4.817 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.877 -5.487 3.647 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.590 -3.104 5.465 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -4.818 -4.354 5.466 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -2.053 -4.405 6.638 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.578 -4.861 7.371 1.00 0.00 H new ATOM 522 N CYS A 35 -2.938 -2.370 3.060 1.00 0.00 N ATOM 523 CA CYS A 35 -3.154 -1.229 2.181 1.00 0.00 C ATOM 524 C CYS A 35 -3.146 -1.655 0.714 1.00 0.00 C ATOM 525 O CYS A 35 -4.196 -1.771 0.085 1.00 0.00 O ATOM 526 CB CYS A 35 -2.081 -0.166 2.430 1.00 0.00 C ATOM 527 SG CYS A 35 -1.775 0.942 1.015 1.00 0.00 S ATOM 0 H CYS A 35 -2.199 -2.237 3.750 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.134 -0.807 2.404 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.376 0.436 3.290 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.148 -0.664 2.694 1.00 0.00 H new ATOM 532 N CYS A 36 -1.952 -1.873 0.177 1.00 0.00 N ATOM 533 CA CYS A 36 -1.801 -2.273 -1.217 1.00 0.00 C ATOM 534 C CYS A 36 -2.783 -3.381 -1.589 1.00 0.00 C ATOM 535 O CYS A 36 -3.502 -3.271 -2.581 1.00 0.00 O ATOM 536 CB CYS A 36 -0.367 -2.728 -1.481 1.00 0.00 C ATOM 537 SG CYS A 36 0.898 -1.474 -1.092 1.00 0.00 S ATOM 0 H CYS A 36 -1.073 -1.779 0.686 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.023 -1.407 -1.841 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.168 -3.624 -0.893 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.274 -3.009 -2.530 1.00 0.00 H new ATOM 542 N CYS A 37 -2.813 -4.447 -0.796 1.00 0.00 N ATOM 543 CA CYS A 37 -3.715 -5.559 -1.069 1.00 0.00 C ATOM 544 C CYS A 37 -5.151 -5.064 -1.192 1.00 0.00 C ATOM 545 O CYS A 37 -6.003 -5.739 -1.770 1.00 0.00 O ATOM 546 CB CYS A 37 -3.615 -6.628 0.021 1.00 0.00 C ATOM 547 SG CYS A 37 -4.980 -7.837 0.012 1.00 0.00 S ATOM 0 H CYS A 37 -2.230 -4.564 0.032 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.417 -6.009 -2.016 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.672 -7.162 -0.095 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.586 -6.137 0.994 1.00 0.00 H new ATOM 552 N THR A 38 -5.410 -3.875 -0.658 1.00 0.00 N ATOM 553 CA THR A 38 -6.739 -3.285 -0.724 1.00 0.00 C ATOM 554 C THR A 38 -6.924 -2.548 -2.047 1.00 0.00 C ATOM 555 O THR A 38 -8.035 -2.152 -2.400 1.00 0.00 O ATOM 556 CB THR A 38 -6.962 -2.326 0.446 1.00 0.00 C ATOM 557 OG1 THR A 38 -6.756 -2.986 1.682 1.00 0.00 O ATOM 558 CG2 THR A 38 -8.350 -1.726 0.471 1.00 0.00 C ATOM 0 H THR A 38 -4.717 -3.303 -0.176 1.00 0.00 H new ATOM 0 HA THR A 38 -7.474 -4.087 -0.659 1.00 0.00 H new ATOM 0 HB THR A 38 -6.239 -1.523 0.303 1.00 0.00 H new ATOM 0 HG1 THR A 38 -5.880 -3.425 1.677 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.441 -1.056 1.326 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.521 -1.167 -0.449 1.00 0.00 H new ATOM 0 HG23 THR A 38 -9.089 -2.523 0.554 1.00 0.00 H new ATOM 566 N SER A 39 -5.824 -2.371 -2.776 1.00 0.00 N ATOM 567 CA SER A 39 -5.854 -1.689 -4.062 1.00 0.00 C ATOM 568 C SER A 39 -6.073 -0.193 -3.884 1.00 0.00 C ATOM 569 O SER A 39 -6.978 0.232 -3.167 1.00 0.00 O ATOM 570 CB SER A 39 -6.946 -2.279 -4.950 1.00 0.00 C ATOM 571 OG SER A 39 -6.934 -1.689 -6.237 1.00 0.00 O ATOM 0 H SER A 39 -4.898 -2.693 -2.494 1.00 0.00 H new ATOM 0 HA SER A 39 -4.888 -1.836 -4.544 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.803 -3.356 -5.039 1.00 0.00 H new ATOM 0 HB3 SER A 39 -7.920 -2.124 -4.485 1.00 0.00 H new ATOM 0 HG SER A 39 -7.642 -2.086 -6.786 1.00 0.00 H new ATOM 577 N GLY A 40 -5.233 0.603 -4.538 1.00 0.00 N ATOM 578 CA GLY A 40 -5.356 2.039 -4.430 1.00 0.00 C ATOM 579 C GLY A 40 -4.409 2.804 -5.338 1.00 0.00 C ATOM 580 O GLY A 40 -4.747 3.113 -6.481 1.00 0.00 O ATOM 0 H GLY A 40 -4.474 0.278 -5.137 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.381 2.325 -4.665 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -5.172 2.334 -3.397 1.00 0.00 H new ATOM 584 N ALA A 41 -3.225 3.128 -4.821 1.00 0.00 N ATOM 585 CA ALA A 41 -2.235 3.880 -5.578 1.00 0.00 C ATOM 586 C ALA A 41 -0.826 3.565 -5.086 1.00 0.00 C ATOM 587 O ALA A 41 0.095 3.374 -5.877 1.00 0.00 O ATOM 588 CB ALA A 41 -2.524 5.368 -5.468 1.00 0.00 C ATOM 0 H ALA A 41 -2.930 2.879 -3.877 1.00 0.00 H new ATOM 0 HA ALA A 41 -2.296 3.587 -6.626 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.780 5.926 -6.036 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.517 5.576 -5.867 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.483 5.670 -4.422 1.00 0.00 H new ATOM 594 N GLY A 42 -0.679 3.533 -3.759 1.00 0.00 N ATOM 595 CA GLY A 42 0.608 3.258 -3.145 1.00 0.00 C ATOM 596 C GLY A 42 0.542 3.266 -1.631 1.00 0.00 C ATOM 597 O GLY A 42 -0.451 3.695 -1.046 1.00 0.00 O ATOM 0 H GLY A 42 -1.438 3.695 -3.097 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.969 2.287 -3.485 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.332 4.002 -3.478 1.00 0.00 H new ATOM 601 N TRP A 43 1.608 2.796 -0.998 1.00 0.00 N ATOM 602 CA TRP A 43 1.682 2.760 0.457 1.00 0.00 C ATOM 603 C TRP A 43 2.956 3.445 0.951 1.00 0.00 C ATOM 604 O TRP A 43 4.058 3.092 0.528 1.00 0.00 O ATOM 605 CB TRP A 43 1.647 1.314 0.954 1.00 0.00 C ATOM 606 CG TRP A 43 1.790 1.196 2.441 1.00 0.00 C ATOM 607 CD1 TRP A 43 0.784 1.202 3.364 1.00 0.00 C ATOM 608 CD2 TRP A 43 3.010 1.056 3.177 1.00 0.00 C ATOM 609 NE1 TRP A 43 1.305 1.076 4.630 1.00 0.00 N ATOM 610 CE2 TRP A 43 2.669 0.985 4.541 1.00 0.00 C ATOM 611 CE3 TRP A 43 4.360 0.986 2.817 1.00 0.00 C ATOM 612 CZ2 TRP A 43 3.627 0.845 5.541 1.00 0.00 C ATOM 613 CZ3 TRP A 43 5.308 0.847 3.813 1.00 0.00 C ATOM 614 CH2 TRP A 43 4.938 0.778 5.160 1.00 0.00 C ATOM 0 H TRP A 43 2.436 2.433 -1.470 1.00 0.00 H new ATOM 0 HA TRP A 43 0.820 3.296 0.854 1.00 0.00 H new ATOM 0 HB2 TRP A 43 0.707 0.855 0.649 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.448 0.752 0.473 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.267 1.292 3.133 1.00 0.00 H new ATOM 0 HE1 TRP A 43 0.764 1.054 5.495 1.00 0.00 H new ATOM 0 HE3 TRP A 43 4.656 1.040 1.780 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.344 0.791 6.582 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.353 0.791 3.546 1.00 0.00 H new ATOM 0 HH2 TRP A 43 5.703 0.670 5.914 1.00 0.00 H new ATOM 625 N GLY A 44 2.806 4.422 1.847 1.00 0.00 N ATOM 626 CA GLY A 44 3.969 5.119 2.371 1.00 0.00 C ATOM 627 C GLY A 44 3.633 6.338 3.206 1.00 0.00 C ATOM 628 O GLY A 44 2.536 6.448 3.758 1.00 0.00 O ATOM 0 H GLY A 44 1.909 4.739 2.215 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.553 4.426 2.977 1.00 0.00 H new ATOM 0 HA3 GLY A 44 4.602 5.425 1.538 1.00 0.00 H new ATOM 632 N ASP A 45 4.599 7.249 3.306 1.00 0.00 N ATOM 633 CA ASP A 45 4.430 8.471 4.086 1.00 0.00 C ATOM 634 C ASP A 45 4.468 9.708 3.190 1.00 0.00 C ATOM 635 O ASP A 45 5.505 10.040 2.617 1.00 0.00 O ATOM 636 CB ASP A 45 5.515 8.570 5.160 1.00 0.00 C ATOM 637 CG ASP A 45 6.781 7.830 4.775 1.00 0.00 C ATOM 638 OD1 ASP A 45 6.711 6.598 4.580 1.00 0.00 O ATOM 639 OD2 ASP A 45 7.841 8.481 4.671 1.00 0.00 O ATOM 0 H ASP A 45 5.510 7.162 2.855 1.00 0.00 H new ATOM 0 HA ASP A 45 3.453 8.428 4.567 1.00 0.00 H new ATOM 0 HB2 ASP A 45 5.751 9.619 5.338 1.00 0.00 H new ATOM 0 HB3 ASP A 45 5.132 8.166 6.097 1.00 0.00 H new ATOM 644 N ASN A 46 3.321 10.376 3.085 1.00 0.00 N ATOM 645 CA ASN A 46 3.172 11.582 2.270 1.00 0.00 C ATOM 646 C ASN A 46 4.241 11.704 1.189 1.00 0.00 C ATOM 647 O ASN A 46 5.271 12.350 1.383 1.00 0.00 O ATOM 648 CB ASN A 46 3.178 12.834 3.143 1.00 0.00 C ATOM 649 CG ASN A 46 1.942 13.696 2.931 1.00 0.00 C ATOM 650 OD1 ASN A 46 1.457 13.772 1.689 1.00 0.00 O flip ATOM 651 ND2 ASN A 46 1.424 14.290 3.878 1.00 0.00 N flip ATOM 0 H ASN A 46 2.465 10.096 3.564 1.00 0.00 H new ATOM 0 HA ASN A 46 2.209 11.491 1.768 1.00 0.00 H new ATOM 0 HB2 ASN A 46 3.238 12.542 4.191 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.069 13.422 2.924 1.00 0.00 H new ATOM 0 HD21 ASN A 46 1.824 14.207 4.813 1.00 0.00 H new ATOM 0 HD22 ASN A 46 0.595 14.865 3.727 1.00 0.00 H new ATOM 658 N CYS A 47 3.963 11.107 0.041 1.00 0.00 N ATOM 659 CA CYS A 47 4.863 11.165 -1.103 1.00 0.00 C ATOM 660 C CYS A 47 6.126 10.348 -0.892 1.00 0.00 C ATOM 661 O CYS A 47 7.050 10.381 -1.702 1.00 0.00 O ATOM 662 CB CYS A 47 5.165 12.619 -1.441 1.00 0.00 C ATOM 663 SG CYS A 47 3.673 13.652 -1.414 1.00 0.00 S ATOM 0 H CYS A 47 3.112 10.571 -0.125 1.00 0.00 H new ATOM 0 HA CYS A 47 4.363 10.707 -1.956 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.891 13.013 -0.729 1.00 0.00 H new ATOM 0 HB3 CYS A 47 5.625 12.673 -2.428 1.00 0.00 H new ATOM 668 N GLU A 48 6.118 9.556 0.159 1.00 0.00 N ATOM 669 CA GLU A 48 7.209 8.646 0.441 1.00 0.00 C ATOM 670 C GLU A 48 6.618 7.259 0.276 1.00 0.00 C ATOM 671 O GLU A 48 6.845 6.348 1.074 1.00 0.00 O ATOM 672 CB GLU A 48 7.756 8.846 1.856 1.00 0.00 C ATOM 673 CG GLU A 48 8.175 10.277 2.149 1.00 0.00 C ATOM 674 CD GLU A 48 9.475 10.655 1.468 1.00 0.00 C ATOM 675 OE1 GLU A 48 10.505 10.009 1.752 1.00 0.00 O ATOM 676 OE2 GLU A 48 9.462 11.599 0.648 1.00 0.00 O ATOM 0 H GLU A 48 5.359 9.524 0.840 1.00 0.00 H new ATOM 0 HA GLU A 48 8.054 8.813 -0.227 1.00 0.00 H new ATOM 0 HB2 GLU A 48 6.996 8.544 2.577 1.00 0.00 H new ATOM 0 HB3 GLU A 48 8.613 8.188 2.002 1.00 0.00 H new ATOM 0 HG2 GLU A 48 7.387 10.956 1.823 1.00 0.00 H new ATOM 0 HG3 GLU A 48 8.282 10.407 3.226 1.00 0.00 H new ATOM 683 N ILE A 49 5.773 7.172 -0.748 1.00 0.00 N ATOM 684 CA ILE A 49 5.009 5.980 -1.068 1.00 0.00 C ATOM 685 C ILE A 49 5.571 5.192 -2.245 1.00 0.00 C ATOM 686 O ILE A 49 6.385 5.687 -3.024 1.00 0.00 O ATOM 687 CB ILE A 49 3.567 6.402 -1.406 1.00 0.00 C ATOM 688 CG1 ILE A 49 2.855 6.896 -0.153 1.00 0.00 C ATOM 689 CG2 ILE A 49 2.793 5.274 -2.052 1.00 0.00 C ATOM 690 CD1 ILE A 49 2.540 8.369 -0.200 1.00 0.00 C ATOM 0 H ILE A 49 5.600 7.947 -1.389 1.00 0.00 H new ATOM 0 HA ILE A 49 5.056 5.327 -0.197 1.00 0.00 H new ATOM 0 HB ILE A 49 3.617 7.218 -2.127 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.929 6.336 -0.022 1.00 0.00 H new ATOM 0 HG13 ILE A 49 3.478 6.690 0.718 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.780 5.609 -2.276 1.00 0.00 H new ATOM 0 HG22 ILE A 49 3.289 4.975 -2.975 1.00 0.00 H new ATOM 0 HG23 ILE A 49 2.751 4.424 -1.371 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.033 8.662 0.719 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.465 8.936 -0.301 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.893 8.576 -1.053 1.00 0.00 H new ATOM 702 N PHE A 50 5.081 3.961 -2.369 1.00 0.00 N ATOM 703 CA PHE A 50 5.462 3.068 -3.449 1.00 0.00 C ATOM 704 C PHE A 50 4.221 2.708 -4.261 1.00 0.00 C ATOM 705 O PHE A 50 3.242 2.193 -3.712 1.00 0.00 O ATOM 706 CB PHE A 50 6.105 1.798 -2.887 1.00 0.00 C ATOM 707 CG PHE A 50 6.725 1.987 -1.531 1.00 0.00 C ATOM 708 CD1 PHE A 50 7.709 2.943 -1.332 1.00 0.00 C ATOM 709 CD2 PHE A 50 6.323 1.209 -0.458 1.00 0.00 C ATOM 710 CE1 PHE A 50 8.281 3.117 -0.086 1.00 0.00 C ATOM 711 CE2 PHE A 50 6.891 1.379 0.789 1.00 0.00 C ATOM 712 CZ PHE A 50 7.872 2.334 0.976 1.00 0.00 C ATOM 0 H PHE A 50 4.407 3.558 -1.719 1.00 0.00 H new ATOM 0 HA PHE A 50 6.188 3.567 -4.090 1.00 0.00 H new ATOM 0 HB2 PHE A 50 5.349 1.015 -2.826 1.00 0.00 H new ATOM 0 HB3 PHE A 50 6.870 1.450 -3.582 1.00 0.00 H new ATOM 0 HD1 PHE A 50 8.032 3.558 -2.159 1.00 0.00 H new ATOM 0 HD2 PHE A 50 5.557 0.461 -0.598 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.047 3.865 0.057 1.00 0.00 H new ATOM 0 HE2 PHE A 50 6.569 0.766 1.618 1.00 0.00 H new ATOM 0 HZ PHE A 50 8.318 2.468 1.950 1.00 0.00 H new ATOM 722 N PRO A 51 4.233 2.982 -5.575 1.00 0.00 N ATOM 723 CA PRO A 51 3.099 2.693 -6.454 1.00 0.00 C ATOM 724 C PRO A 51 2.547 1.290 -6.234 1.00 0.00 C ATOM 725 O PRO A 51 3.143 0.304 -6.667 1.00 0.00 O ATOM 726 CB PRO A 51 3.682 2.829 -7.871 1.00 0.00 C ATOM 727 CG PRO A 51 5.152 3.051 -7.695 1.00 0.00 C ATOM 728 CD PRO A 51 5.341 3.596 -6.309 1.00 0.00 C ATOM 0 HA PRO A 51 2.261 3.365 -6.268 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.491 1.931 -8.459 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.223 3.662 -8.403 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.703 2.119 -7.823 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.530 3.750 -8.441 1.00 0.00 H new ATOM 0 HD2 PRO A 51 6.309 3.317 -5.892 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.287 4.684 -6.290 1.00 0.00 H new ATOM 736 N CYS A 52 1.407 1.205 -5.552 1.00 0.00 N ATOM 737 CA CYS A 52 0.790 -0.085 -5.275 1.00 0.00 C ATOM 738 C CYS A 52 -0.727 -0.002 -5.163 1.00 0.00 C ATOM 739 O CYS A 52 -1.306 1.032 -4.774 1.00 0.00 O ATOM 740 CB CYS A 52 1.343 -0.683 -3.988 1.00 0.00 C ATOM 741 SG CYS A 52 0.586 -0.017 -2.471 1.00 0.00 S ATOM 0 H CYS A 52 0.897 2.008 -5.185 1.00 0.00 H new ATOM 0 HA CYS A 52 1.034 -0.723 -6.124 1.00 0.00 H new ATOM 0 HB2 CYS A 52 1.197 -1.763 -4.010 1.00 0.00 H new ATOM 0 HB3 CYS A 52 2.418 -0.508 -3.952 1.00 0.00 H new ATOM 746 N PRO A 53 -1.384 -1.121 -5.492 1.00 0.00 N ATOM 747 CA PRO A 53 -0.709 -2.336 -5.948 1.00 0.00 C ATOM 748 C PRO A 53 -0.511 -2.348 -7.459 1.00 0.00 C ATOM 749 O PRO A 53 -0.760 -1.352 -8.136 1.00 0.00 O ATOM 750 CB PRO A 53 -1.689 -3.421 -5.533 1.00 0.00 C ATOM 751 CG PRO A 53 -3.030 -2.781 -5.673 1.00 0.00 C ATOM 752 CD PRO A 53 -2.834 -1.295 -5.464 1.00 0.00 C ATOM 0 HA PRO A 53 0.292 -2.448 -5.531 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -1.600 -4.302 -6.169 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -1.510 -3.748 -4.509 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -3.451 -2.980 -6.658 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -3.729 -3.185 -4.940 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -3.321 -0.714 -6.248 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -3.257 -0.966 -4.515 1.00 0.00 H new ATOM 760 N VAL A 54 -0.069 -3.485 -7.982 1.00 0.00 N ATOM 761 CA VAL A 54 0.155 -3.631 -9.415 1.00 0.00 C ATOM 762 C VAL A 54 -0.659 -4.793 -9.980 1.00 0.00 C ATOM 763 O VAL A 54 -0.741 -4.973 -11.195 1.00 0.00 O ATOM 764 CB VAL A 54 1.647 -3.853 -9.729 1.00 0.00 C ATOM 765 CG1 VAL A 54 1.892 -3.802 -11.229 1.00 0.00 C ATOM 766 CG2 VAL A 54 2.502 -2.822 -9.007 1.00 0.00 C ATOM 0 H VAL A 54 0.142 -4.320 -7.435 1.00 0.00 H new ATOM 0 HA VAL A 54 -0.170 -2.703 -9.887 1.00 0.00 H new ATOM 0 HB VAL A 54 1.931 -4.843 -9.372 1.00 0.00 H new ATOM 0 HG11 VAL A 54 2.951 -3.961 -11.430 1.00 0.00 H new ATOM 0 HG12 VAL A 54 1.309 -4.581 -11.720 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.592 -2.827 -11.614 1.00 0.00 H new ATOM 0 HG21 VAL A 54 3.553 -2.993 -9.240 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.217 -1.821 -9.332 1.00 0.00 H new ATOM 0 HG23 VAL A 54 2.349 -2.912 -7.931 1.00 0.00 H new ATOM 776 N LEU A 55 -1.263 -5.574 -9.088 1.00 0.00 N ATOM 777 CA LEU A 55 -2.075 -6.719 -9.485 1.00 0.00 C ATOM 778 C LEU A 55 -1.282 -7.693 -10.348 1.00 0.00 C ATOM 779 O LEU A 55 -0.592 -7.292 -11.286 1.00 0.00 O ATOM 780 CB LEU A 55 -3.324 -6.255 -10.232 1.00 0.00 C ATOM 781 CG LEU A 55 -4.648 -6.630 -9.566 1.00 0.00 C ATOM 782 CD1 LEU A 55 -5.733 -5.631 -9.934 1.00 0.00 C ATOM 783 CD2 LEU A 55 -5.063 -8.040 -9.961 1.00 0.00 C ATOM 0 H LEU A 55 -1.204 -5.433 -8.080 1.00 0.00 H new ATOM 0 HA LEU A 55 -2.376 -7.241 -8.576 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -3.283 -5.171 -10.341 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -3.307 -6.677 -11.237 1.00 0.00 H new ATOM 0 HG LEU A 55 -4.509 -6.602 -8.485 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -6.668 -5.915 -9.451 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -5.439 -4.636 -9.600 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -5.871 -5.625 -11.015 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -6.007 -8.290 -9.478 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.183 -8.094 -11.043 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -4.296 -8.747 -9.646 1.00 0.00 H new ATOM 795 N GLY A 56 -1.390 -8.977 -10.025 1.00 0.00 N ATOM 796 CA GLY A 56 -0.682 -9.995 -10.778 1.00 0.00 C ATOM 797 C GLY A 56 0.755 -9.612 -11.067 1.00 0.00 C ATOM 798 O GLY A 56 1.324 -10.030 -12.074 1.00 0.00 O ATOM 0 H GLY A 56 -1.956 -9.331 -9.254 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -0.699 -10.932 -10.221 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -1.203 -10.174 -11.719 1.00 0.00 H new ATOM 802 N THR A 57 1.345 -8.816 -10.180 1.00 0.00 N ATOM 803 CA THR A 57 2.726 -8.380 -10.349 1.00 0.00 C ATOM 804 C THR A 57 3.537 -8.628 -9.083 1.00 0.00 C ATOM 805 O THR A 57 3.147 -9.425 -8.228 1.00 0.00 O ATOM 806 CB THR A 57 2.775 -6.895 -10.715 1.00 0.00 C ATOM 807 OG1 THR A 57 1.471 -6.345 -10.755 1.00 0.00 O ATOM 808 CG2 THR A 57 3.426 -6.632 -12.056 1.00 0.00 C ATOM 0 H THR A 57 0.889 -8.461 -9.339 1.00 0.00 H new ATOM 0 HA THR A 57 3.165 -8.962 -11.159 1.00 0.00 H new ATOM 0 HB THR A 57 3.377 -6.425 -9.938 1.00 0.00 H new ATOM 0 HG1 THR A 57 0.969 -6.747 -11.494 1.00 0.00 H new ATOM 0 HG21 THR A 57 3.429 -5.560 -12.255 1.00 0.00 H new ATOM 0 HG22 THR A 57 4.452 -7.001 -12.041 1.00 0.00 H new ATOM 0 HG23 THR A 57 2.867 -7.145 -12.839 1.00 0.00 H new ATOM 816 N ALA A 58 4.670 -7.946 -8.974 1.00 0.00 N ATOM 817 CA ALA A 58 5.546 -8.091 -7.820 1.00 0.00 C ATOM 818 C ALA A 58 4.926 -7.482 -6.566 1.00 0.00 C ATOM 819 O ALA A 58 4.460 -8.202 -5.684 1.00 0.00 O ATOM 820 CB ALA A 58 6.895 -7.452 -8.105 1.00 0.00 C ATOM 0 H ALA A 58 5.004 -7.284 -9.675 1.00 0.00 H new ATOM 0 HA ALA A 58 5.685 -9.156 -7.637 1.00 0.00 H new ATOM 0 HB1 ALA A 58 7.543 -7.566 -7.236 1.00 0.00 H new ATOM 0 HB2 ALA A 58 7.354 -7.939 -8.966 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.758 -6.392 -8.319 1.00 0.00 H new ATOM 826 N GLU A 59 4.933 -6.154 -6.489 1.00 0.00 N ATOM 827 CA GLU A 59 4.380 -5.450 -5.336 1.00 0.00 C ATOM 828 C GLU A 59 3.175 -6.192 -4.761 1.00 0.00 C ATOM 829 O GLU A 59 3.283 -6.856 -3.730 1.00 0.00 O ATOM 830 CB GLU A 59 3.993 -4.019 -5.719 1.00 0.00 C ATOM 831 CG GLU A 59 4.170 -3.019 -4.587 1.00 0.00 C ATOM 832 CD GLU A 59 4.725 -1.692 -5.064 1.00 0.00 C ATOM 833 OE1 GLU A 59 5.404 -1.674 -6.112 1.00 0.00 O ATOM 834 OE2 GLU A 59 4.479 -0.669 -4.391 1.00 0.00 O ATOM 0 H GLU A 59 5.316 -5.544 -7.211 1.00 0.00 H new ATOM 0 HA GLU A 59 5.150 -5.411 -4.565 1.00 0.00 H new ATOM 0 HB2 GLU A 59 4.597 -3.703 -6.570 1.00 0.00 H new ATOM 0 HB3 GLU A 59 2.953 -4.007 -6.044 1.00 0.00 H new ATOM 0 HG2 GLU A 59 3.209 -2.853 -4.100 1.00 0.00 H new ATOM 0 HG3 GLU A 59 4.839 -3.440 -3.836 1.00 0.00 H new ATOM 841 N PHE A 60 2.029 -6.079 -5.425 1.00 0.00 N ATOM 842 CA PHE A 60 0.815 -6.742 -4.964 1.00 0.00 C ATOM 843 C PHE A 60 1.110 -8.126 -4.393 1.00 0.00 C ATOM 844 O PHE A 60 0.980 -8.353 -3.191 1.00 0.00 O ATOM 845 CB PHE A 60 -0.195 -6.867 -6.098 1.00 0.00 C ATOM 846 CG PHE A 60 -1.530 -7.352 -5.623 1.00 0.00 C ATOM 847 CD1 PHE A 60 -2.297 -6.567 -4.781 1.00 0.00 C ATOM 848 CD2 PHE A 60 -2.011 -8.593 -6.004 1.00 0.00 C ATOM 849 CE1 PHE A 60 -3.520 -7.011 -4.323 1.00 0.00 C ATOM 850 CE2 PHE A 60 -3.237 -9.042 -5.552 1.00 0.00 C ATOM 851 CZ PHE A 60 -3.991 -8.247 -4.708 1.00 0.00 C ATOM 0 H PHE A 60 1.916 -5.536 -6.281 1.00 0.00 H new ATOM 0 HA PHE A 60 0.395 -6.124 -4.170 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -0.315 -5.898 -6.582 1.00 0.00 H new ATOM 0 HB3 PHE A 60 0.191 -7.554 -6.851 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -1.934 -5.596 -4.479 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -1.422 -9.216 -6.661 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -4.108 -6.390 -3.663 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -3.605 -10.010 -5.857 1.00 0.00 H new ATOM 0 HZ PHE A 60 -4.949 -8.595 -4.351 1.00 0.00 H new ATOM 861 N THR A 61 1.492 -9.053 -5.261 1.00 0.00 N ATOM 862 CA THR A 61 1.788 -10.417 -4.838 1.00 0.00 C ATOM 863 C THR A 61 2.442 -10.444 -3.457 1.00 0.00 C ATOM 864 O THR A 61 2.286 -11.410 -2.709 1.00 0.00 O ATOM 865 CB THR A 61 2.688 -11.115 -5.861 1.00 0.00 C ATOM 866 OG1 THR A 61 2.589 -12.522 -5.736 1.00 0.00 O ATOM 867 CG2 THR A 61 4.150 -10.747 -5.732 1.00 0.00 C ATOM 0 H THR A 61 1.604 -8.887 -6.261 1.00 0.00 H new ATOM 0 HA THR A 61 0.842 -10.954 -4.774 1.00 0.00 H new ATOM 0 HB THR A 61 2.332 -10.775 -6.833 1.00 0.00 H new ATOM 0 HG1 THR A 61 3.170 -12.951 -6.399 1.00 0.00 H new ATOM 0 HG21 THR A 61 4.727 -11.279 -6.488 1.00 0.00 H new ATOM 0 HG22 THR A 61 4.269 -9.673 -5.874 1.00 0.00 H new ATOM 0 HG23 THR A 61 4.509 -11.024 -4.741 1.00 0.00 H new ATOM 875 N GLU A 62 3.178 -9.387 -3.125 1.00 0.00 N ATOM 876 CA GLU A 62 3.855 -9.305 -1.835 1.00 0.00 C ATOM 877 C GLU A 62 2.912 -8.832 -0.731 1.00 0.00 C ATOM 878 O GLU A 62 2.869 -9.416 0.351 1.00 0.00 O ATOM 879 CB GLU A 62 5.059 -8.364 -1.926 1.00 0.00 C ATOM 880 CG GLU A 62 5.909 -8.576 -3.168 1.00 0.00 C ATOM 881 CD GLU A 62 7.384 -8.340 -2.912 1.00 0.00 C ATOM 882 OE1 GLU A 62 8.062 -9.276 -2.437 1.00 0.00 O ATOM 883 OE2 GLU A 62 7.863 -7.220 -3.187 1.00 0.00 O ATOM 0 H GLU A 62 3.320 -8.578 -3.729 1.00 0.00 H new ATOM 0 HA GLU A 62 4.196 -10.308 -1.580 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.705 -7.333 -1.911 1.00 0.00 H new ATOM 0 HB3 GLU A 62 5.683 -8.500 -1.042 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.766 -9.593 -3.533 1.00 0.00 H new ATOM 0 HG3 GLU A 62 5.569 -7.904 -3.956 1.00 0.00 H new ATOM 890 N MET A 63 2.174 -7.760 -1.001 1.00 0.00 N ATOM 891 CA MET A 63 1.250 -7.201 -0.019 1.00 0.00 C ATOM 892 C MET A 63 -0.007 -8.052 0.136 1.00 0.00 C ATOM 893 O MET A 63 -0.450 -8.316 1.254 1.00 0.00 O ATOM 894 CB MET A 63 0.867 -5.768 -0.400 1.00 0.00 C ATOM 895 CG MET A 63 0.496 -5.587 -1.866 1.00 0.00 C ATOM 896 SD MET A 63 1.678 -4.558 -2.767 1.00 0.00 S ATOM 897 CE MET A 63 3.213 -4.938 -1.924 1.00 0.00 C ATOM 0 H MET A 63 2.197 -7.261 -1.890 1.00 0.00 H new ATOM 0 HA MET A 63 1.766 -7.195 0.941 1.00 0.00 H new ATOM 0 HB2 MET A 63 0.026 -5.453 0.217 1.00 0.00 H new ATOM 0 HB3 MET A 63 1.701 -5.107 -0.164 1.00 0.00 H new ATOM 0 HG2 MET A 63 0.435 -6.565 -2.344 1.00 0.00 H new ATOM 0 HG3 MET A 63 -0.495 -5.137 -1.932 1.00 0.00 H new ATOM 0 HE1 MET A 63 4.028 -4.966 -2.647 1.00 0.00 H new ATOM 0 HE2 MET A 63 3.417 -4.171 -1.176 1.00 0.00 H new ATOM 0 HE3 MET A 63 3.129 -5.909 -1.435 1.00 0.00 H new ATOM 907 N CYS A 64 -0.585 -8.471 -0.982 1.00 0.00 N ATOM 908 CA CYS A 64 -1.797 -9.280 -0.954 1.00 0.00 C ATOM 909 C CYS A 64 -1.495 -10.741 -1.268 1.00 0.00 C ATOM 910 O CYS A 64 -1.366 -11.125 -2.430 1.00 0.00 O ATOM 911 CB CYS A 64 -2.816 -8.731 -1.952 1.00 0.00 C ATOM 912 SG CYS A 64 -4.551 -9.092 -1.530 1.00 0.00 S ATOM 0 H CYS A 64 -0.235 -8.265 -1.918 1.00 0.00 H new ATOM 0 HA CYS A 64 -2.213 -9.230 0.052 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -2.690 -7.651 -2.025 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -2.601 -9.144 -2.937 1.00 0.00 H new ATOM 917 N PRO A 65 -1.384 -11.577 -0.226 1.00 0.00 N ATOM 918 CA PRO A 65 -1.101 -13.005 -0.381 1.00 0.00 C ATOM 919 C PRO A 65 -2.330 -13.791 -0.827 1.00 0.00 C ATOM 920 O PRO A 65 -2.242 -14.981 -1.128 1.00 0.00 O ATOM 921 CB PRO A 65 -0.676 -13.427 1.024 1.00 0.00 C ATOM 922 CG PRO A 65 -1.413 -12.501 1.929 1.00 0.00 C ATOM 923 CD PRO A 65 -1.529 -11.192 1.191 1.00 0.00 C ATOM 0 HA PRO A 65 -0.349 -13.197 -1.146 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -0.936 -14.467 1.222 1.00 0.00 H new ATOM 0 HB3 PRO A 65 0.402 -13.337 1.157 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -2.398 -12.898 2.173 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -0.879 -12.371 2.870 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -2.488 -10.710 1.379 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.754 -10.490 1.497 1.00 0.00 H new ATOM 931 N LYS A 66 -3.475 -13.116 -0.865 1.00 0.00 N ATOM 932 CA LYS A 66 -4.725 -13.751 -1.272 1.00 0.00 C ATOM 933 C LYS A 66 -5.251 -13.139 -2.567 1.00 0.00 C ATOM 934 O LYS A 66 -5.095 -13.714 -3.644 1.00 0.00 O ATOM 935 CB LYS A 66 -5.773 -13.616 -0.166 1.00 0.00 C ATOM 936 CG LYS A 66 -6.367 -14.944 0.275 1.00 0.00 C ATOM 937 CD LYS A 66 -5.307 -15.855 0.875 1.00 0.00 C ATOM 938 CE LYS A 66 -5.708 -17.318 0.774 1.00 0.00 C ATOM 939 NZ LYS A 66 -5.775 -17.779 -0.641 1.00 0.00 N ATOM 0 H LYS A 66 -3.564 -12.130 -0.619 1.00 0.00 H new ATOM 0 HA LYS A 66 -4.526 -14.808 -1.447 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -5.319 -13.127 0.696 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -6.576 -12.966 -0.515 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -7.154 -14.767 1.008 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -6.832 -15.437 -0.578 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -4.359 -15.700 0.360 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -5.149 -15.591 1.921 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -4.991 -17.930 1.322 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -6.678 -17.462 1.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -5.662 -18.812 -0.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -6.696 -17.518 -1.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -5.014 -17.329 -1.189 1.00 0.00 H new ATOM 953 N GLY A 67 -5.876 -11.970 -2.455 1.00 0.00 N ATOM 954 CA GLY A 67 -6.415 -11.303 -3.625 1.00 0.00 C ATOM 955 C GLY A 67 -6.964 -9.925 -3.311 1.00 0.00 C ATOM 956 O GLY A 67 -7.179 -9.584 -2.147 1.00 0.00 O ATOM 0 H GLY A 67 -6.018 -11.474 -1.575 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -5.634 -11.215 -4.380 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -7.207 -11.916 -4.055 1.00 0.00 H new ATOM 960 N LYS A 68 -7.190 -9.130 -4.352 1.00 0.00 N ATOM 961 CA LYS A 68 -7.717 -7.780 -4.187 1.00 0.00 C ATOM 962 C LYS A 68 -8.791 -7.739 -3.106 1.00 0.00 C ATOM 963 O LYS A 68 -9.378 -8.764 -2.761 1.00 0.00 O ATOM 964 CB LYS A 68 -8.291 -7.272 -5.511 1.00 0.00 C ATOM 965 CG LYS A 68 -8.595 -5.782 -5.512 1.00 0.00 C ATOM 966 CD LYS A 68 -8.780 -5.254 -6.924 1.00 0.00 C ATOM 967 CE LYS A 68 -10.079 -4.477 -7.064 1.00 0.00 C ATOM 968 NZ LYS A 68 -10.248 -3.918 -8.434 1.00 0.00 N ATOM 0 H LYS A 68 -7.016 -9.398 -5.321 1.00 0.00 H new ATOM 0 HA LYS A 68 -6.896 -7.132 -3.879 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -7.584 -7.490 -6.311 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -9.206 -7.821 -5.735 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -9.497 -5.593 -4.930 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -7.783 -5.243 -5.024 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -7.940 -4.610 -7.186 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -8.775 -6.086 -7.628 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -10.920 -5.131 -6.833 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -10.097 -3.666 -6.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -11.146 -3.396 -8.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -9.459 -3.274 -8.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -10.257 -4.694 -9.127 1.00 0.00 H new ATOM 982 N GLY A 69 -9.044 -6.547 -2.574 1.00 0.00 N ATOM 983 CA GLY A 69 -10.047 -6.396 -1.537 1.00 0.00 C ATOM 984 C GLY A 69 -9.980 -7.504 -0.506 1.00 0.00 C ATOM 985 O GLY A 69 -10.665 -8.519 -0.631 1.00 0.00 O ATOM 0 H GLY A 69 -8.572 -5.684 -2.843 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -9.913 -5.434 -1.042 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -11.038 -6.385 -1.992 1.00 0.00 H new ATOM 989 N PHE A 70 -9.146 -7.313 0.510 1.00 0.00 N ATOM 990 CA PHE A 70 -8.987 -8.308 1.563 1.00 0.00 C ATOM 991 C PHE A 70 -9.593 -7.829 2.878 1.00 0.00 C ATOM 992 O PHE A 70 -10.204 -8.608 3.610 1.00 0.00 O ATOM 993 CB PHE A 70 -7.507 -8.639 1.760 1.00 0.00 C ATOM 994 CG PHE A 70 -7.263 -9.715 2.778 1.00 0.00 C ATOM 995 CD1 PHE A 70 -8.264 -10.616 3.105 1.00 0.00 C ATOM 996 CD2 PHE A 70 -6.035 -9.826 3.409 1.00 0.00 C ATOM 997 CE1 PHE A 70 -8.045 -11.608 4.042 1.00 0.00 C ATOM 998 CE2 PHE A 70 -5.809 -10.815 4.347 1.00 0.00 C ATOM 999 CZ PHE A 70 -6.815 -11.707 4.665 1.00 0.00 C ATOM 0 H PHE A 70 -8.570 -6.479 0.626 1.00 0.00 H new ATOM 0 HA PHE A 70 -9.519 -9.208 1.253 1.00 0.00 H new ATOM 0 HB2 PHE A 70 -7.083 -8.950 0.806 1.00 0.00 H new ATOM 0 HB3 PHE A 70 -6.978 -7.736 2.064 1.00 0.00 H new ATOM 0 HD1 PHE A 70 -9.227 -10.542 2.622 1.00 0.00 H new ATOM 0 HD2 PHE A 70 -5.245 -9.131 3.165 1.00 0.00 H new ATOM 0 HE1 PHE A 70 -8.833 -12.304 4.287 1.00 0.00 H new ATOM 0 HE2 PHE A 70 -4.847 -10.891 4.831 1.00 0.00 H new ATOM 0 HZ PHE A 70 -6.641 -12.480 5.399 1.00 0.00 H new