USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 359 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 51 SER OG : rot -159:sc= -3.62! USER MOD Set 1.2: A 52 HIS : no HE2:sc= -13.1! C(o=-17!,f=-18!) USER MOD Set 2.1: A 44 SER OG : rot -69:sc= 0.59 USER MOD Set 2.2: A 47 THR OG1 : rot -100:sc= 1.44 USER MOD Set 3.1: A 17 THR OG1 : rot 180:sc= -0.708 USER MOD Set 3.2: A 33 ASN : amide:sc= -1.5! C(o=-2!,f=-5!) USER MOD Set 3.3: A 36 ASN : amide:sc= 0.222 K(o=-2,f=-2.6) USER MOD Single : A 9 SER OG : rot 85:sc= 0.732 USER MOD Single : A 11 TYR OH : rot 30:sc= -1.92! USER MOD Single : A 13 LYS NZ :NH3+ 147:sc=-0.00067 (180deg=-0.0372) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.374 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -5.21! C(o=-5.2!,f=-8.7!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 9:sc= 1.52 USER MOD Single : A 31 TYR OH : rot 150:sc= -0.914! USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -0.322 K(o=-0.32,f=-0.9) USER MOD Single : A 45 ASN : amide:sc=-0.00151 X(o=-0.0015,f=0) USER MOD Single : A 49 THR OG1 : rot -79:sc= 0.656 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 4.686 4.251 -1.980 1.00 0.00 N ATOM 70 CA VAL A 6 5.348 3.038 -2.540 1.00 0.00 C ATOM 71 C VAL A 6 5.203 3.040 -4.063 1.00 0.00 C ATOM 72 O VAL A 6 4.199 3.467 -4.599 1.00 0.00 O ATOM 73 CB VAL A 6 4.686 1.783 -1.968 1.00 0.00 C ATOM 74 CG1 VAL A 6 5.463 0.543 -2.415 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.688 1.856 -0.440 1.00 0.00 C ATOM 0 HA VAL A 6 6.405 3.044 -2.272 1.00 0.00 H new ATOM 0 HB VAL A 6 3.660 1.720 -2.331 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.990 -0.350 -2.006 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.464 0.487 -3.504 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.489 0.607 -2.054 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.216 0.962 -0.032 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.715 1.921 -0.080 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.134 2.738 -0.117 1.00 0.00 H new ATOM 85 N ASP A 7 6.195 2.567 -4.766 1.00 0.00 N ATOM 86 CA ASP A 7 6.105 2.545 -6.253 1.00 0.00 C ATOM 87 C ASP A 7 5.029 1.547 -6.681 1.00 0.00 C ATOM 88 O ASP A 7 5.133 0.362 -6.437 1.00 0.00 O ATOM 89 CB ASP A 7 7.455 2.126 -6.840 1.00 0.00 C ATOM 90 CG ASP A 7 7.412 2.262 -8.364 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.320 2.279 -8.907 1.00 0.00 O ATOM 92 OD2 ASP A 7 8.473 2.349 -8.960 1.00 0.00 O ATOM 0 H ASP A 7 7.062 2.196 -4.376 1.00 0.00 H new ATOM 0 HA ASP A 7 5.845 3.539 -6.618 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.251 2.749 -6.431 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.681 1.097 -6.562 1.00 0.00 H new ATOM 97 N CYS A 8 3.991 2.017 -7.318 1.00 0.00 N ATOM 98 CA CYS A 8 2.908 1.096 -7.759 1.00 0.00 C ATOM 99 C CYS A 8 3.094 0.760 -9.243 1.00 0.00 C ATOM 100 O CYS A 8 2.152 0.763 -10.010 1.00 0.00 O ATOM 101 CB CYS A 8 1.553 1.774 -7.563 1.00 0.00 C ATOM 102 SG CYS A 8 0.980 1.497 -5.872 1.00 0.00 S ATOM 0 H CYS A 8 3.847 2.999 -7.552 1.00 0.00 H new ATOM 0 HA CYS A 8 2.949 0.180 -7.169 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.637 2.843 -7.759 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.829 1.376 -8.274 1.00 0.00 H new ATOM 107 N SER A 9 4.302 0.487 -9.658 1.00 0.00 N ATOM 108 CA SER A 9 4.542 0.170 -11.097 1.00 0.00 C ATOM 109 C SER A 9 4.418 -1.337 -11.342 1.00 0.00 C ATOM 110 O SER A 9 4.429 -1.789 -12.470 1.00 0.00 O ATOM 111 CB SER A 9 5.945 0.632 -11.489 1.00 0.00 C ATOM 112 OG SER A 9 5.940 2.041 -11.675 1.00 0.00 O ATOM 0 H SER A 9 5.132 0.470 -9.065 1.00 0.00 H new ATOM 0 HA SER A 9 3.796 0.687 -11.701 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.660 0.358 -10.714 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.262 0.134 -12.405 1.00 0.00 H new ATOM 0 HG SER A 9 6.062 2.486 -10.810 1.00 0.00 H new ATOM 118 N GLU A 10 4.308 -2.121 -10.306 1.00 0.00 N ATOM 119 CA GLU A 10 4.193 -3.596 -10.502 1.00 0.00 C ATOM 120 C GLU A 10 2.803 -4.070 -10.070 1.00 0.00 C ATOM 121 O GLU A 10 2.437 -5.212 -10.266 1.00 0.00 O ATOM 122 CB GLU A 10 5.258 -4.304 -9.662 1.00 0.00 C ATOM 123 CG GLU A 10 5.069 -3.949 -8.186 1.00 0.00 C ATOM 124 CD GLU A 10 6.310 -3.215 -7.675 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.953 -2.554 -8.472 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.597 -3.329 -6.493 1.00 0.00 O ATOM 0 H GLU A 10 4.293 -1.808 -9.335 1.00 0.00 H new ATOM 0 HA GLU A 10 4.341 -3.832 -11.556 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.185 -5.383 -9.799 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.253 -4.007 -9.993 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.186 -3.322 -8.062 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.902 -4.854 -7.602 1.00 0.00 H new ATOM 133 N TYR A 11 2.028 -3.203 -9.483 1.00 0.00 N ATOM 134 CA TYR A 11 0.674 -3.588 -9.035 1.00 0.00 C ATOM 135 C TYR A 11 -0.317 -3.352 -10.184 1.00 0.00 C ATOM 136 O TYR A 11 -0.024 -2.627 -11.116 1.00 0.00 O ATOM 137 CB TYR A 11 0.336 -2.747 -7.803 1.00 0.00 C ATOM 138 CG TYR A 11 1.285 -3.145 -6.694 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.987 -4.227 -5.852 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.479 -2.439 -6.523 1.00 0.00 C ATOM 141 CE1 TYR A 11 1.886 -4.594 -4.838 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.375 -2.803 -5.511 1.00 0.00 C ATOM 143 CZ TYR A 11 3.079 -3.879 -4.669 1.00 0.00 C ATOM 144 OH TYR A 11 3.962 -4.238 -3.672 1.00 0.00 O ATOM 0 H TYR A 11 2.284 -2.234 -9.295 1.00 0.00 H new ATOM 0 HA TYR A 11 0.619 -4.643 -8.766 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.435 -1.685 -8.027 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.697 -2.914 -7.499 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.067 -4.777 -5.984 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.711 -1.609 -7.174 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.658 -5.427 -4.189 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.295 -2.253 -5.381 1.00 0.00 H new ATOM 0 HH TYR A 11 3.893 -5.201 -3.505 1.00 0.00 H new ATOM 154 N PRO A 12 -1.434 -4.023 -10.106 1.00 0.00 N ATOM 155 CA PRO A 12 -1.763 -4.891 -8.970 1.00 0.00 C ATOM 156 C PRO A 12 -1.055 -6.243 -9.101 1.00 0.00 C ATOM 157 O PRO A 12 -1.015 -6.843 -10.157 1.00 0.00 O ATOM 158 CB PRO A 12 -3.287 -5.027 -9.055 1.00 0.00 C ATOM 159 CG PRO A 12 -3.680 -4.703 -10.519 1.00 0.00 C ATOM 160 CD PRO A 12 -2.458 -4.018 -11.165 1.00 0.00 C ATOM 0 HA PRO A 12 -1.439 -4.492 -8.009 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.602 -6.035 -8.783 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.776 -4.343 -8.362 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.944 -5.612 -11.059 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.552 -4.049 -10.550 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.119 -4.560 -12.048 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.694 -3.003 -11.485 1.00 0.00 H new ATOM 168 N LYS A 13 -0.478 -6.709 -8.026 1.00 0.00 N ATOM 169 CA LYS A 13 0.258 -8.005 -8.060 1.00 0.00 C ATOM 170 C LYS A 13 -0.582 -9.109 -7.405 1.00 0.00 C ATOM 171 O LYS A 13 -1.202 -8.884 -6.385 1.00 0.00 O ATOM 172 CB LYS A 13 1.557 -7.842 -7.277 1.00 0.00 C ATOM 173 CG LYS A 13 2.637 -7.257 -8.184 1.00 0.00 C ATOM 174 CD LYS A 13 4.012 -7.655 -7.652 1.00 0.00 C ATOM 175 CE LYS A 13 4.453 -8.960 -8.318 1.00 0.00 C ATOM 176 NZ LYS A 13 4.446 -10.063 -7.314 1.00 0.00 N ATOM 0 H LYS A 13 -0.485 -6.243 -7.119 1.00 0.00 H new ATOM 0 HA LYS A 13 0.462 -8.281 -9.095 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.396 -7.189 -6.420 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.880 -8.807 -6.886 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.509 -7.622 -9.203 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.549 -6.171 -8.221 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.736 -6.866 -7.856 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.974 -7.780 -6.570 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.784 -9.202 -9.144 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.452 -8.845 -8.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.189 -10.956 -7.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.392 -10.153 -6.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.752 -9.850 -6.569 1.00 0.00 H new ATOM 190 N PRO A 14 -0.571 -10.279 -8.006 1.00 0.00 N ATOM 191 CA PRO A 14 -1.319 -11.441 -7.492 1.00 0.00 C ATOM 192 C PRO A 14 -0.527 -12.130 -6.379 1.00 0.00 C ATOM 193 O PRO A 14 -0.809 -13.248 -5.995 1.00 0.00 O ATOM 194 CB PRO A 14 -1.443 -12.353 -8.713 1.00 0.00 C ATOM 195 CG PRO A 14 -0.297 -11.953 -9.674 1.00 0.00 C ATOM 196 CD PRO A 14 0.162 -10.543 -9.264 1.00 0.00 C ATOM 0 HA PRO A 14 -2.285 -11.176 -7.062 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.361 -13.401 -8.425 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.414 -12.230 -9.193 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.528 -12.662 -9.606 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.641 -11.961 -10.708 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.241 -10.503 -9.113 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.081 -9.806 -10.029 1.00 0.00 H new ATOM 204 N ALA A 15 0.464 -11.465 -5.861 1.00 0.00 N ATOM 205 CA ALA A 15 1.289 -12.063 -4.773 1.00 0.00 C ATOM 206 C ALA A 15 1.746 -10.956 -3.820 1.00 0.00 C ATOM 207 O ALA A 15 2.209 -9.915 -4.243 1.00 0.00 O ATOM 208 CB ALA A 15 2.511 -12.753 -5.379 1.00 0.00 C ATOM 0 H ALA A 15 0.742 -10.526 -6.145 1.00 0.00 H new ATOM 0 HA ALA A 15 0.696 -12.795 -4.225 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.114 -13.190 -4.583 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.185 -13.539 -6.060 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.107 -12.023 -5.926 1.00 0.00 H new ATOM 214 N CYS A 16 1.618 -11.169 -2.539 1.00 0.00 N ATOM 215 CA CYS A 16 2.042 -10.124 -1.565 1.00 0.00 C ATOM 216 C CYS A 16 3.261 -10.611 -0.780 1.00 0.00 C ATOM 217 O CYS A 16 3.435 -11.793 -0.557 1.00 0.00 O ATOM 218 CB CYS A 16 0.895 -9.841 -0.594 1.00 0.00 C ATOM 219 SG CYS A 16 -0.543 -9.255 -1.521 1.00 0.00 S ATOM 0 H CYS A 16 1.239 -12.021 -2.125 1.00 0.00 H new ATOM 0 HA CYS A 16 2.301 -9.213 -2.105 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.641 -10.745 -0.040 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.199 -9.093 0.138 1.00 0.00 H new ATOM 224 N THR A 17 4.103 -9.708 -0.354 1.00 0.00 N ATOM 225 CA THR A 17 5.305 -10.122 0.422 1.00 0.00 C ATOM 226 C THR A 17 4.855 -10.917 1.647 1.00 0.00 C ATOM 227 O THR A 17 3.697 -11.267 1.777 1.00 0.00 O ATOM 228 CB THR A 17 6.077 -8.880 0.877 1.00 0.00 C ATOM 229 OG1 THR A 17 5.156 -7.850 1.211 1.00 0.00 O ATOM 230 CG2 THR A 17 6.995 -8.404 -0.250 1.00 0.00 C ATOM 0 H THR A 17 4.010 -8.704 -0.510 1.00 0.00 H new ATOM 0 HA THR A 17 5.952 -10.738 -0.203 1.00 0.00 H new ATOM 0 HB THR A 17 6.680 -9.126 1.751 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.647 -7.054 1.504 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.543 -7.520 0.076 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.700 -9.195 -0.504 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.397 -8.157 -1.127 1.00 0.00 H new ATOM 238 N LEU A 18 5.749 -11.204 2.552 1.00 0.00 N ATOM 239 CA LEU A 18 5.345 -11.972 3.761 1.00 0.00 C ATOM 240 C LEU A 18 5.707 -11.182 5.019 1.00 0.00 C ATOM 241 O LEU A 18 5.059 -11.302 6.041 1.00 0.00 O ATOM 242 CB LEU A 18 6.057 -13.328 3.778 1.00 0.00 C ATOM 243 CG LEU A 18 7.559 -13.122 3.572 1.00 0.00 C ATOM 244 CD1 LEU A 18 8.332 -14.170 4.375 1.00 0.00 C ATOM 245 CD2 LEU A 18 7.892 -13.272 2.087 1.00 0.00 C ATOM 0 H LEU A 18 6.734 -10.942 2.507 1.00 0.00 H new ATOM 0 HA LEU A 18 4.268 -12.135 3.737 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.876 -13.833 4.727 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.657 -13.970 2.993 1.00 0.00 H new ATOM 0 HG LEU A 18 7.840 -12.125 3.911 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.402 -14.024 4.229 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.093 -14.066 5.433 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.052 -15.167 4.036 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.962 -13.126 1.937 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.612 -14.270 1.750 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.340 -12.527 1.513 1.00 0.00 H new ATOM 257 N GLU A 19 6.721 -10.362 4.958 1.00 0.00 N ATOM 258 CA GLU A 19 7.088 -9.565 6.151 1.00 0.00 C ATOM 259 C GLU A 19 5.885 -8.725 6.540 1.00 0.00 C ATOM 260 O GLU A 19 4.785 -8.940 6.069 1.00 0.00 O ATOM 261 CB GLU A 19 8.271 -8.651 5.821 1.00 0.00 C ATOM 262 CG GLU A 19 7.914 -7.756 4.632 1.00 0.00 C ATOM 263 CD GLU A 19 8.432 -8.391 3.339 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.032 -9.450 3.420 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.220 -7.806 2.290 1.00 0.00 O ATOM 0 H GLU A 19 7.306 -10.213 4.135 1.00 0.00 H new ATOM 0 HA GLU A 19 7.375 -10.222 6.972 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.523 -8.039 6.687 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.151 -9.249 5.587 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.834 -7.622 4.576 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.352 -6.767 4.764 1.00 0.00 H new ATOM 272 N TYR A 20 6.076 -7.772 7.387 1.00 0.00 N ATOM 273 CA TYR A 20 4.927 -6.921 7.793 1.00 0.00 C ATOM 274 C TYR A 20 5.304 -5.449 7.735 1.00 0.00 C ATOM 275 O TYR A 20 6.252 -4.998 8.346 1.00 0.00 O ATOM 276 CB TYR A 20 4.472 -7.279 9.202 1.00 0.00 C ATOM 277 CG TYR A 20 3.141 -6.617 9.482 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.119 -6.662 8.524 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.928 -5.960 10.701 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.885 -6.051 8.784 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.695 -5.349 10.959 1.00 0.00 C ATOM 282 CZ TYR A 20 0.675 -5.394 10.000 1.00 0.00 C ATOM 283 OH TYR A 20 -0.540 -4.790 10.255 1.00 0.00 O ATOM 0 H TYR A 20 6.970 -7.539 7.819 1.00 0.00 H new ATOM 0 HA TYR A 20 4.108 -7.103 7.097 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.381 -8.361 9.303 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.214 -6.952 9.930 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.283 -7.168 7.584 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.714 -5.925 11.441 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.097 -6.088 8.046 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.530 -4.842 11.898 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.521 -4.379 11.145 1.00 0.00 H new ATOM 293 N ARG A 21 4.534 -4.711 7.004 1.00 0.00 N ATOM 294 CA ARG A 21 4.760 -3.247 6.856 1.00 0.00 C ATOM 295 C ARG A 21 3.411 -2.619 6.506 1.00 0.00 C ATOM 296 O ARG A 21 3.160 -2.294 5.364 1.00 0.00 O ATOM 297 CB ARG A 21 5.754 -2.986 5.720 1.00 0.00 C ATOM 298 CG ARG A 21 7.173 -3.310 6.190 1.00 0.00 C ATOM 299 CD ARG A 21 7.687 -4.544 5.446 1.00 0.00 C ATOM 300 NE ARG A 21 9.171 -4.467 5.330 1.00 0.00 N ATOM 301 CZ ARG A 21 9.895 -4.231 6.389 1.00 0.00 C ATOM 302 NH1 ARG A 21 10.087 -3.004 6.788 1.00 0.00 N ATOM 303 NH2 ARG A 21 10.424 -5.224 7.053 1.00 0.00 N ATOM 0 H ARG A 21 3.731 -5.067 6.485 1.00 0.00 H new ATOM 0 HA ARG A 21 5.166 -2.823 7.774 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.499 -3.597 4.854 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.694 -1.944 5.404 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.831 -2.461 6.006 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.179 -3.491 7.265 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.399 -5.450 5.979 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.236 -4.600 4.455 1.00 0.00 H new ATOM 0 HE ARG A 21 9.620 -4.599 4.424 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.671 -2.229 6.272 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.653 -2.820 7.616 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.271 -6.184 6.743 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.990 -5.040 7.881 1.00 0.00 H new ATOM 317 N PRO A 22 2.572 -2.503 7.501 1.00 0.00 N ATOM 318 CA PRO A 22 1.205 -1.977 7.333 1.00 0.00 C ATOM 319 C PRO A 22 1.190 -0.522 6.899 1.00 0.00 C ATOM 320 O PRO A 22 1.746 0.330 7.548 1.00 0.00 O ATOM 321 CB PRO A 22 0.569 -2.155 8.719 1.00 0.00 C ATOM 322 CG PRO A 22 1.740 -2.291 9.714 1.00 0.00 C ATOM 323 CD PRO A 22 2.923 -2.838 8.898 1.00 0.00 C ATOM 0 HA PRO A 22 0.663 -2.500 6.545 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.060 -1.301 8.972 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.068 -3.039 8.744 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.986 -1.328 10.162 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.483 -2.966 10.530 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.863 -2.375 9.196 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.040 -3.913 9.034 1.00 0.00 H new ATOM 331 N LEU A 23 0.549 -0.230 5.800 1.00 0.00 N ATOM 332 CA LEU A 23 0.487 1.175 5.342 1.00 0.00 C ATOM 333 C LEU A 23 -0.974 1.614 5.342 1.00 0.00 C ATOM 334 O LEU A 23 -1.823 0.965 4.762 1.00 0.00 O ATOM 335 CB LEU A 23 1.069 1.262 3.936 1.00 0.00 C ATOM 336 CG LEU A 23 2.321 0.391 3.862 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.308 -0.417 2.573 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.557 1.279 3.892 1.00 0.00 C ATOM 0 H LEU A 23 0.069 -0.906 5.205 1.00 0.00 H new ATOM 0 HA LEU A 23 1.061 1.826 6.001 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.334 0.928 3.203 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.315 2.296 3.693 1.00 0.00 H new ATOM 0 HG LEU A 23 2.339 -0.289 4.713 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.203 -1.037 2.523 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.423 -1.054 2.552 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.288 0.260 1.719 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.452 0.659 3.839 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.537 1.960 3.041 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.569 1.855 4.817 1.00 0.00 H new ATOM 350 N CYS A 24 -1.285 2.702 5.989 1.00 0.00 N ATOM 351 CA CYS A 24 -2.707 3.153 6.007 1.00 0.00 C ATOM 352 C CYS A 24 -3.004 3.854 4.685 1.00 0.00 C ATOM 353 O CYS A 24 -2.107 4.226 3.954 1.00 0.00 O ATOM 354 CB CYS A 24 -2.967 4.098 7.187 1.00 0.00 C ATOM 355 SG CYS A 24 -4.735 4.476 7.282 1.00 0.00 S ATOM 0 H CYS A 24 -0.628 3.292 6.500 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.363 2.291 6.129 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.633 3.637 8.116 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.394 5.017 7.063 1.00 0.00 H new ATOM 360 N GLY A 25 -4.250 3.997 4.350 1.00 0.00 N ATOM 361 CA GLY A 25 -4.606 4.627 3.052 1.00 0.00 C ATOM 362 C GLY A 25 -5.691 5.680 3.221 1.00 0.00 C ATOM 363 O GLY A 25 -6.307 5.793 4.260 1.00 0.00 O ATOM 0 H GLY A 25 -5.043 3.704 4.921 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.719 5.084 2.613 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.947 3.861 2.356 1.00 0.00 H new ATOM 367 N SER A 26 -5.896 6.487 2.211 1.00 0.00 N ATOM 368 CA SER A 26 -6.915 7.571 2.315 1.00 0.00 C ATOM 369 C SER A 26 -8.273 7.002 2.747 1.00 0.00 C ATOM 370 O SER A 26 -8.913 7.521 3.641 1.00 0.00 O ATOM 371 CB SER A 26 -7.067 8.263 0.960 1.00 0.00 C ATOM 372 OG SER A 26 -8.233 9.076 0.976 1.00 0.00 O ATOM 0 H SER A 26 -5.401 6.441 1.320 1.00 0.00 H new ATOM 0 HA SER A 26 -6.580 8.288 3.065 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.188 8.872 0.749 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.138 7.520 0.165 1.00 0.00 H new ATOM 0 HG SER A 26 -8.333 9.522 0.109 1.00 0.00 H new ATOM 378 N ASP A 27 -8.728 5.950 2.116 1.00 0.00 N ATOM 379 CA ASP A 27 -10.054 5.364 2.488 1.00 0.00 C ATOM 380 C ASP A 27 -10.215 5.344 4.012 1.00 0.00 C ATOM 381 O ASP A 27 -11.317 5.381 4.520 1.00 0.00 O ATOM 382 CB ASP A 27 -10.156 3.937 1.946 1.00 0.00 C ATOM 383 CG ASP A 27 -8.770 3.295 1.932 1.00 0.00 C ATOM 384 OD1 ASP A 27 -7.958 3.668 2.761 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.547 2.444 1.091 1.00 0.00 O ATOM 0 H ASP A 27 -8.240 5.471 1.359 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.844 5.977 2.055 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.834 3.349 2.565 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.573 3.948 0.939 1.00 0.00 H new ATOM 390 N ASN A 28 -9.116 5.286 4.727 1.00 0.00 N ATOM 391 CA ASN A 28 -9.135 5.267 6.224 1.00 0.00 C ATOM 392 C ASN A 28 -9.006 3.826 6.729 1.00 0.00 C ATOM 393 O ASN A 28 -9.523 3.474 7.771 1.00 0.00 O ATOM 394 CB ASN A 28 -10.412 5.930 6.771 1.00 0.00 C ATOM 395 CG ASN A 28 -11.520 4.893 7.007 1.00 0.00 C ATOM 396 OD1 ASN A 28 -11.546 3.858 6.371 1.00 0.00 O ATOM 397 ND2 ASN A 28 -12.441 5.134 7.898 1.00 0.00 N ATOM 0 H ASN A 28 -8.180 5.250 4.322 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.285 5.843 6.589 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.186 6.444 7.705 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.762 6.686 6.068 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -13.183 4.454 8.061 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -12.419 6.003 8.432 1.00 0.00 H new ATOM 404 N LYS A 29 -8.309 2.992 6.007 1.00 0.00 N ATOM 405 CA LYS A 29 -8.139 1.581 6.453 1.00 0.00 C ATOM 406 C LYS A 29 -6.654 1.237 6.506 1.00 0.00 C ATOM 407 O LYS A 29 -5.806 2.008 6.100 1.00 0.00 O ATOM 408 CB LYS A 29 -8.843 0.623 5.483 1.00 0.00 C ATOM 409 CG LYS A 29 -9.172 1.340 4.179 1.00 0.00 C ATOM 410 CD LYS A 29 -10.133 0.488 3.350 1.00 0.00 C ATOM 411 CE LYS A 29 -9.482 -0.860 3.035 1.00 0.00 C ATOM 412 NZ LYS A 29 -10.406 -1.671 2.196 1.00 0.00 N ATOM 0 H LYS A 29 -7.850 3.227 5.127 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.581 1.473 7.443 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.204 -0.237 5.282 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.757 0.241 5.937 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.621 2.311 4.390 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.258 1.527 3.615 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.063 0.335 3.897 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.388 1.005 2.425 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.538 -0.707 2.512 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.252 -1.390 3.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.965 -2.588 1.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.296 -1.827 2.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.604 -1.165 1.309 1.00 0.00 H new ATOM 426 N THR A 30 -6.339 0.077 7.001 1.00 0.00 N ATOM 427 CA THR A 30 -4.910 -0.339 7.084 1.00 0.00 C ATOM 428 C THR A 30 -4.646 -1.441 6.059 1.00 0.00 C ATOM 429 O THR A 30 -5.514 -2.227 5.737 1.00 0.00 O ATOM 430 CB THR A 30 -4.598 -0.870 8.487 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.675 0.196 9.422 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.188 -1.476 8.512 1.00 0.00 C ATOM 0 H THR A 30 -7.010 -0.606 7.354 1.00 0.00 H new ATOM 0 HA THR A 30 -4.274 0.522 6.877 1.00 0.00 H new ATOM 0 HB THR A 30 -5.323 -1.640 8.751 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.043 0.991 8.982 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.971 -1.852 9.512 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.132 -2.296 7.796 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.458 -0.711 8.246 1.00 0.00 H new ATOM 440 N TYR A 31 -3.447 -1.513 5.561 1.00 0.00 N ATOM 441 CA TYR A 31 -3.110 -2.569 4.574 1.00 0.00 C ATOM 442 C TYR A 31 -2.029 -3.459 5.176 1.00 0.00 C ATOM 443 O TYR A 31 -1.005 -2.982 5.607 1.00 0.00 O ATOM 444 CB TYR A 31 -2.619 -1.936 3.268 1.00 0.00 C ATOM 445 CG TYR A 31 -3.766 -1.207 2.616 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.816 -1.933 2.042 1.00 0.00 C ATOM 447 CD2 TYR A 31 -3.781 0.191 2.583 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.882 -1.260 1.433 1.00 0.00 C ATOM 449 CE2 TYR A 31 -4.845 0.864 1.973 1.00 0.00 C ATOM 450 CZ TYR A 31 -5.895 0.139 1.398 1.00 0.00 C ATOM 451 OH TYR A 31 -6.940 0.803 0.793 1.00 0.00 O ATOM 0 H TYR A 31 -2.682 -0.882 5.797 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.994 -3.164 4.345 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.799 -1.246 3.469 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.232 -2.705 2.599 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.804 -3.013 2.069 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.972 0.751 3.028 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.693 -1.820 0.991 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.856 1.944 1.946 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.073 1.671 1.229 1.00 0.00 H new ATOM 461 N GLY A 32 -2.273 -4.743 5.237 1.00 0.00 N ATOM 462 CA GLY A 32 -1.282 -5.676 5.847 1.00 0.00 C ATOM 463 C GLY A 32 0.148 -5.229 5.537 1.00 0.00 C ATOM 464 O GLY A 32 0.964 -5.083 6.423 1.00 0.00 O ATOM 0 H GLY A 32 -3.122 -5.187 4.888 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.429 -5.715 6.926 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.443 -6.685 5.466 1.00 0.00 H new ATOM 468 N ASN A 33 0.467 -5.004 4.294 1.00 0.00 N ATOM 469 CA ASN A 33 1.850 -4.565 3.973 1.00 0.00 C ATOM 470 C ASN A 33 1.879 -3.863 2.617 1.00 0.00 C ATOM 471 O ASN A 33 0.858 -3.511 2.062 1.00 0.00 O ATOM 472 CB ASN A 33 2.802 -5.769 3.970 1.00 0.00 C ATOM 473 CG ASN A 33 2.230 -6.893 3.108 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.077 -6.861 2.733 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.999 -7.896 2.778 1.00 0.00 N ATOM 0 H ASN A 33 -0.161 -5.104 3.497 1.00 0.00 H new ATOM 0 HA ASN A 33 2.181 -3.862 4.737 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.778 -5.469 3.588 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.954 -6.124 4.989 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.630 -8.654 2.204 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.968 -7.921 3.094 1.00 0.00 H new ATOM 482 N LYS A 34 3.050 -3.632 2.098 1.00 0.00 N ATOM 483 CA LYS A 34 3.167 -2.923 0.799 1.00 0.00 C ATOM 484 C LYS A 34 2.193 -3.503 -0.233 1.00 0.00 C ATOM 485 O LYS A 34 1.470 -2.777 -0.881 1.00 0.00 O ATOM 486 CB LYS A 34 4.604 -3.037 0.286 1.00 0.00 C ATOM 487 CG LYS A 34 4.849 -4.446 -0.260 1.00 0.00 C ATOM 488 CD LYS A 34 6.328 -4.606 -0.613 1.00 0.00 C ATOM 489 CE LYS A 34 6.458 -5.132 -2.044 1.00 0.00 C ATOM 490 NZ LYS A 34 7.866 -4.972 -2.508 1.00 0.00 N ATOM 0 H LYS A 34 3.936 -3.906 2.522 1.00 0.00 H new ATOM 0 HA LYS A 34 2.913 -1.874 0.949 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.781 -2.298 -0.496 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.306 -2.822 1.092 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.559 -5.190 0.481 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.233 -4.618 -1.143 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.841 -3.649 -0.518 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.807 -5.294 0.084 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.168 -6.182 -2.084 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.782 -4.589 -2.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.954 -5.330 -3.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.127 -3.966 -2.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.501 -5.509 -1.883 1.00 0.00 H new ATOM 504 N CYS A 35 2.169 -4.793 -0.408 1.00 0.00 N ATOM 505 CA CYS A 35 1.245 -5.385 -1.410 1.00 0.00 C ATOM 506 C CYS A 35 -0.193 -4.960 -1.113 1.00 0.00 C ATOM 507 O CYS A 35 -0.821 -4.275 -1.892 1.00 0.00 O ATOM 508 CB CYS A 35 1.345 -6.909 -1.355 1.00 0.00 C ATOM 509 SG CYS A 35 0.152 -7.635 -2.505 1.00 0.00 S ATOM 0 H CYS A 35 2.749 -5.462 0.099 1.00 0.00 H new ATOM 0 HA CYS A 35 1.523 -5.033 -2.403 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.355 -7.227 -1.613 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.150 -7.260 -0.342 1.00 0.00 H new ATOM 514 N ASN A 36 -0.724 -5.376 0.000 1.00 0.00 N ATOM 515 CA ASN A 36 -2.129 -5.011 0.339 1.00 0.00 C ATOM 516 C ASN A 36 -2.322 -3.491 0.268 1.00 0.00 C ATOM 517 O ASN A 36 -3.434 -3.011 0.173 1.00 0.00 O ATOM 518 CB ASN A 36 -2.455 -5.501 1.754 1.00 0.00 C ATOM 519 CG ASN A 36 -2.626 -7.023 1.740 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.734 -7.522 1.723 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.567 -7.785 1.748 1.00 0.00 N ATOM 0 H ASN A 36 -0.247 -5.954 0.692 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.798 -5.483 -0.380 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.656 -5.220 2.441 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.367 -5.025 2.114 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.669 -8.800 1.740 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.637 -7.366 1.762 1.00 0.00 H new ATOM 528 N PHE A 37 -1.265 -2.722 0.315 1.00 0.00 N ATOM 529 CA PHE A 37 -1.436 -1.239 0.250 1.00 0.00 C ATOM 530 C PHE A 37 -1.658 -0.797 -1.192 1.00 0.00 C ATOM 531 O PHE A 37 -2.691 -0.265 -1.555 1.00 0.00 O ATOM 532 CB PHE A 37 -0.190 -0.522 0.794 1.00 0.00 C ATOM 533 CG PHE A 37 -0.297 0.939 0.471 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.528 1.566 0.593 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.813 1.647 0.018 1.00 0.00 C ATOM 536 CE1 PHE A 37 -1.665 2.918 0.262 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.688 3.002 -0.312 1.00 0.00 C ATOM 538 CZ PHE A 37 -0.556 3.636 -0.191 1.00 0.00 C ATOM 0 H PHE A 37 -0.303 -3.051 0.395 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.301 -0.977 0.859 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.111 -0.666 1.872 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.712 -0.942 0.350 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.384 1.009 0.945 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.768 1.152 -0.079 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.624 3.405 0.356 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.547 3.557 -0.659 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.657 4.680 -0.448 1.00 0.00 H new ATOM 548 N CYS A 38 -0.669 -0.985 -1.995 1.00 0.00 N ATOM 549 CA CYS A 38 -0.754 -0.568 -3.419 1.00 0.00 C ATOM 550 C CYS A 38 -1.959 -1.229 -4.087 1.00 0.00 C ATOM 551 O CYS A 38 -2.734 -0.572 -4.729 1.00 0.00 O ATOM 552 CB CYS A 38 0.525 -0.949 -4.169 1.00 0.00 C ATOM 553 SG CYS A 38 0.370 -0.427 -5.890 1.00 0.00 S ATOM 0 H CYS A 38 0.215 -1.418 -1.728 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.871 0.515 -3.454 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.389 -0.472 -3.707 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.688 -2.025 -4.115 1.00 0.00 H new ATOM 558 N ASN A 39 -2.139 -2.516 -3.940 1.00 0.00 N ATOM 559 CA ASN A 39 -3.315 -3.168 -4.575 1.00 0.00 C ATOM 560 C ASN A 39 -4.544 -2.288 -4.340 1.00 0.00 C ATOM 561 O ASN A 39 -5.467 -2.254 -5.132 1.00 0.00 O ATOM 562 CB ASN A 39 -3.520 -4.539 -3.942 1.00 0.00 C ATOM 563 CG ASN A 39 -2.895 -5.607 -4.832 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.160 -5.662 -6.017 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.071 -6.461 -4.306 1.00 0.00 N ATOM 0 H ASN A 39 -1.526 -3.137 -3.411 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.157 -3.291 -5.646 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.067 -4.565 -2.951 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.584 -4.736 -3.812 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.643 -7.182 -4.888 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.851 -6.411 -3.311 1.00 0.00 H new ATOM 572 N ALA A 40 -4.536 -1.546 -3.269 1.00 0.00 N ATOM 573 CA ALA A 40 -5.667 -0.628 -2.983 1.00 0.00 C ATOM 574 C ALA A 40 -5.545 0.561 -3.936 1.00 0.00 C ATOM 575 O ALA A 40 -6.488 0.955 -4.587 1.00 0.00 O ATOM 576 CB ALA A 40 -5.574 -0.144 -1.533 1.00 0.00 C ATOM 0 H ALA A 40 -3.788 -1.538 -2.576 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.624 -1.132 -3.122 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.404 0.530 -1.321 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.621 -1.000 -0.860 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.631 0.383 -1.385 1.00 0.00 H new ATOM 582 N VAL A 41 -4.367 1.118 -4.026 1.00 0.00 N ATOM 583 CA VAL A 41 -4.127 2.271 -4.947 1.00 0.00 C ATOM 584 C VAL A 41 -4.498 1.872 -6.380 1.00 0.00 C ATOM 585 O VAL A 41 -5.274 2.526 -7.041 1.00 0.00 O ATOM 586 CB VAL A 41 -2.640 2.620 -4.904 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.328 3.706 -5.936 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.278 3.112 -3.503 1.00 0.00 C ATOM 0 H VAL A 41 -3.549 0.820 -3.494 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.733 3.123 -4.639 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.052 1.733 -5.140 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.266 3.949 -5.899 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.583 3.345 -6.932 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.912 4.599 -5.713 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.218 3.362 -3.468 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.868 3.997 -3.265 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.490 2.328 -2.776 1.00 0.00 H new ATOM 598 N VAL A 42 -3.926 0.803 -6.862 1.00 0.00 N ATOM 599 CA VAL A 42 -4.211 0.332 -8.242 1.00 0.00 C ATOM 600 C VAL A 42 -5.708 0.063 -8.401 1.00 0.00 C ATOM 601 O VAL A 42 -6.263 0.201 -9.472 1.00 0.00 O ATOM 602 CB VAL A 42 -3.430 -0.967 -8.484 1.00 0.00 C ATOM 603 CG1 VAL A 42 -1.941 -0.721 -8.237 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.915 -2.051 -7.519 1.00 0.00 C ATOM 0 H VAL A 42 -3.261 0.227 -6.346 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.911 1.093 -8.962 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.590 -1.291 -9.512 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.386 -1.643 -8.409 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.582 0.051 -8.918 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.792 -0.394 -7.208 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.357 -2.971 -7.695 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.756 -1.721 -6.492 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.977 -2.234 -7.681 1.00 0.00 H new ATOM 614 N GLU A 43 -6.367 -0.321 -7.345 1.00 0.00 N ATOM 615 CA GLU A 43 -7.823 -0.598 -7.439 1.00 0.00 C ATOM 616 C GLU A 43 -8.603 0.676 -7.116 1.00 0.00 C ATOM 617 O GLU A 43 -9.802 0.745 -7.298 1.00 0.00 O ATOM 618 CB GLU A 43 -8.192 -1.698 -6.441 1.00 0.00 C ATOM 619 CG GLU A 43 -9.230 -2.629 -7.065 1.00 0.00 C ATOM 620 CD GLU A 43 -9.784 -3.565 -5.990 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.452 -3.077 -5.094 1.00 0.00 O ATOM 622 OE2 GLU A 43 -9.529 -4.755 -6.080 1.00 0.00 O ATOM 0 H GLU A 43 -5.958 -0.455 -6.420 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.072 -0.926 -8.448 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.303 -2.263 -6.162 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.588 -1.256 -5.527 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.038 -2.046 -7.507 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.778 -3.209 -7.870 1.00 0.00 H new ATOM 629 N SER A 44 -7.932 1.681 -6.622 1.00 0.00 N ATOM 630 CA SER A 44 -8.633 2.945 -6.271 1.00 0.00 C ATOM 631 C SER A 44 -8.379 4.012 -7.342 1.00 0.00 C ATOM 632 O SER A 44 -8.664 5.176 -7.141 1.00 0.00 O ATOM 633 CB SER A 44 -8.117 3.450 -4.923 1.00 0.00 C ATOM 634 OG SER A 44 -8.946 4.513 -4.472 1.00 0.00 O ATOM 0 H SER A 44 -6.927 1.679 -6.447 1.00 0.00 H new ATOM 0 HA SER A 44 -9.704 2.751 -6.213 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.116 2.640 -4.194 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.087 3.793 -5.020 1.00 0.00 H new ATOM 0 HG SER A 44 -8.820 5.294 -5.051 1.00 0.00 H new ATOM 640 N ASN A 45 -7.847 3.634 -8.474 1.00 0.00 N ATOM 641 CA ASN A 45 -7.580 4.636 -9.543 1.00 0.00 C ATOM 642 C ASN A 45 -6.565 5.665 -9.037 1.00 0.00 C ATOM 643 O ASN A 45 -6.498 6.779 -9.516 1.00 0.00 O ATOM 644 CB ASN A 45 -8.885 5.335 -9.920 1.00 0.00 C ATOM 645 CG ASN A 45 -9.784 4.361 -10.678 1.00 0.00 C ATOM 646 OD1 ASN A 45 -9.818 4.367 -11.892 1.00 0.00 O ATOM 647 ND2 ASN A 45 -10.519 3.516 -10.012 1.00 0.00 N ATOM 0 H ASN A 45 -7.586 2.675 -8.703 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.174 4.135 -10.422 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.392 5.691 -9.023 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.677 6.209 -10.537 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -11.122 2.861 -10.510 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.492 3.509 -8.992 1.00 0.00 H new ATOM 654 N GLY A 46 -5.772 5.292 -8.070 1.00 0.00 N ATOM 655 CA GLY A 46 -4.751 6.227 -7.517 1.00 0.00 C ATOM 656 C GLY A 46 -5.430 7.438 -6.884 1.00 0.00 C ATOM 657 O GLY A 46 -4.847 8.495 -6.751 1.00 0.00 O ATOM 0 H GLY A 46 -5.788 4.370 -7.635 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.142 5.713 -6.773 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.078 6.552 -8.310 1.00 0.00 H new ATOM 661 N THR A 47 -6.650 7.279 -6.461 1.00 0.00 N ATOM 662 CA THR A 47 -7.365 8.402 -5.799 1.00 0.00 C ATOM 663 C THR A 47 -7.197 8.250 -4.286 1.00 0.00 C ATOM 664 O THR A 47 -7.627 9.079 -3.511 1.00 0.00 O ATOM 665 CB THR A 47 -8.851 8.345 -6.161 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.437 7.190 -5.578 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.004 8.283 -7.679 1.00 0.00 C ATOM 0 H THR A 47 -7.186 6.415 -6.546 1.00 0.00 H new ATOM 0 HA THR A 47 -6.958 9.358 -6.128 1.00 0.00 H new ATOM 0 HB THR A 47 -9.351 9.236 -5.782 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.519 6.487 -6.256 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.062 8.242 -7.937 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.555 9.170 -8.126 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.504 7.392 -8.059 1.00 0.00 H new ATOM 675 N LEU A 48 -6.571 7.180 -3.868 1.00 0.00 N ATOM 676 CA LEU A 48 -6.361 6.930 -2.433 1.00 0.00 C ATOM 677 C LEU A 48 -5.050 7.576 -1.995 1.00 0.00 C ATOM 678 O LEU A 48 -5.022 8.595 -1.339 1.00 0.00 O ATOM 679 CB LEU A 48 -6.298 5.402 -2.268 1.00 0.00 C ATOM 680 CG LEU A 48 -5.328 4.976 -1.162 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.104 4.202 -0.121 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.237 4.085 -1.760 1.00 0.00 C ATOM 0 H LEU A 48 -6.193 6.460 -4.484 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.159 7.351 -1.821 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.294 5.022 -2.041 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.992 4.949 -3.211 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.863 5.851 -0.707 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.430 3.889 0.677 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.888 4.835 0.294 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.554 3.323 -0.582 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.545 3.780 -0.975 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.693 3.201 -2.205 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.695 4.639 -2.527 1.00 0.00 H new ATOM 694 N THR A 49 -3.976 6.940 -2.339 1.00 0.00 N ATOM 695 CA THR A 49 -2.631 7.409 -1.957 1.00 0.00 C ATOM 696 C THR A 49 -2.345 6.977 -0.531 1.00 0.00 C ATOM 697 O THR A 49 -3.240 6.800 0.281 1.00 0.00 O ATOM 698 CB THR A 49 -2.522 8.919 -2.073 1.00 0.00 C ATOM 699 OG1 THR A 49 -2.986 9.533 -0.879 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.339 9.393 -3.261 1.00 0.00 C ATOM 0 H THR A 49 -3.978 6.082 -2.890 1.00 0.00 H new ATOM 0 HA THR A 49 -1.900 6.969 -2.635 1.00 0.00 H new ATOM 0 HB THR A 49 -1.479 9.197 -2.222 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.966 9.554 -0.881 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.262 10.477 -3.346 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.959 8.930 -4.172 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.383 9.113 -3.120 1.00 0.00 H new ATOM 708 N LEU A 50 -1.101 6.795 -0.234 1.00 0.00 N ATOM 709 CA LEU A 50 -0.699 6.362 1.114 1.00 0.00 C ATOM 710 C LEU A 50 -0.965 7.497 2.101 1.00 0.00 C ATOM 711 O LEU A 50 -1.032 8.652 1.731 1.00 0.00 O ATOM 712 CB LEU A 50 0.795 6.066 1.069 1.00 0.00 C ATOM 713 CG LEU A 50 1.312 5.646 2.438 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.632 4.349 2.879 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.810 5.417 2.315 1.00 0.00 C ATOM 0 H LEU A 50 -0.329 6.932 -0.886 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.257 5.480 1.427 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.991 5.275 0.345 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.334 6.950 0.729 1.00 0.00 H new ATOM 0 HG LEU A 50 1.097 6.418 3.177 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.008 4.056 3.859 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.445 4.504 2.935 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.848 3.561 2.157 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.212 5.114 3.282 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.999 4.633 1.581 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.294 6.339 1.994 1.00 0.00 H new ATOM 727 N SER A 51 -1.089 7.181 3.350 1.00 0.00 N ATOM 728 CA SER A 51 -1.318 8.236 4.372 1.00 0.00 C ATOM 729 C SER A 51 -0.068 8.301 5.230 1.00 0.00 C ATOM 730 O SER A 51 0.431 9.352 5.584 1.00 0.00 O ATOM 731 CB SER A 51 -2.505 7.844 5.246 1.00 0.00 C ATOM 732 OG SER A 51 -2.431 6.458 5.546 1.00 0.00 O ATOM 0 H SER A 51 -1.042 6.230 3.715 1.00 0.00 H new ATOM 0 HA SER A 51 -1.526 9.198 3.903 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.502 8.428 6.167 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.439 8.067 4.731 1.00 0.00 H new ATOM 0 HG SER A 51 -3.318 6.132 5.805 1.00 0.00 H new ATOM 738 N HIS A 52 0.426 7.151 5.550 1.00 0.00 N ATOM 739 CA HIS A 52 1.654 7.028 6.380 1.00 0.00 C ATOM 740 C HIS A 52 1.971 5.541 6.515 1.00 0.00 C ATOM 741 O HIS A 52 1.169 4.694 6.171 1.00 0.00 O ATOM 742 CB HIS A 52 1.392 7.598 7.775 1.00 0.00 C ATOM 743 CG HIS A 52 0.369 6.725 8.435 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.269 6.566 9.808 1.00 0.00 N ATOM 745 CD2 HIS A 52 -0.589 5.917 7.893 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.724 5.681 10.036 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.278 5.257 8.901 1.00 0.00 N ATOM 0 H HIS A 52 0.021 6.259 5.265 1.00 0.00 H new ATOM 0 HA HIS A 52 2.479 7.570 5.918 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.312 7.619 8.359 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.033 8.625 7.708 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.839 7.031 10.514 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -0.782 5.808 6.836 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.032 5.356 11.019 1.00 0.00 H new ATOM 755 N PHE A 53 3.112 5.209 7.032 1.00 0.00 N ATOM 756 CA PHE A 53 3.442 3.772 7.204 1.00 0.00 C ATOM 757 C PHE A 53 2.787 3.270 8.494 1.00 0.00 C ATOM 758 O PHE A 53 2.165 4.024 9.216 1.00 0.00 O ATOM 759 CB PHE A 53 4.958 3.601 7.276 1.00 0.00 C ATOM 760 CG PHE A 53 5.549 3.880 5.915 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.543 5.183 5.406 1.00 0.00 C ATOM 762 CD2 PHE A 53 6.102 2.836 5.162 1.00 0.00 C ATOM 763 CE1 PHE A 53 6.090 5.445 4.144 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.649 3.098 3.901 1.00 0.00 C ATOM 765 CZ PHE A 53 6.644 4.403 3.392 1.00 0.00 C ATOM 0 H PHE A 53 3.829 5.865 7.342 1.00 0.00 H new ATOM 0 HA PHE A 53 3.068 3.195 6.359 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.379 4.282 8.016 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.208 2.589 7.595 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.116 5.987 5.987 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.106 1.830 5.554 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.084 6.451 3.751 1.00 0.00 H new ATOM 0 HE2 PHE A 53 7.075 2.294 3.320 1.00 0.00 H new ATOM 0 HZ PHE A 53 7.068 4.605 2.419 1.00 0.00 H new ATOM 775 N GLY A 54 2.903 2.005 8.782 1.00 0.00 N ATOM 776 CA GLY A 54 2.273 1.457 10.016 1.00 0.00 C ATOM 777 C GLY A 54 0.753 1.357 9.819 1.00 0.00 C ATOM 778 O GLY A 54 0.239 1.523 8.732 1.00 0.00 O ATOM 0 H GLY A 54 3.408 1.324 8.215 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.686 0.474 10.241 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.498 2.100 10.867 1.00 0.00 H new ATOM 782 N LYS A 55 0.028 1.123 10.875 1.00 0.00 N ATOM 783 CA LYS A 55 -1.458 1.043 10.754 1.00 0.00 C ATOM 784 C LYS A 55 -2.054 2.432 10.974 1.00 0.00 C ATOM 785 O LYS A 55 -1.483 3.262 11.650 1.00 0.00 O ATOM 786 CB LYS A 55 -2.052 0.073 11.791 1.00 0.00 C ATOM 787 CG LYS A 55 -1.032 -0.256 12.886 1.00 0.00 C ATOM 788 CD LYS A 55 -1.745 -0.951 14.048 1.00 0.00 C ATOM 789 CE LYS A 55 -2.114 0.082 15.115 1.00 0.00 C ATOM 790 NZ LYS A 55 -3.366 -0.339 15.805 1.00 0.00 N ATOM 0 H LYS A 55 0.396 0.984 11.816 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.701 0.674 9.758 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.942 0.515 12.239 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.367 -0.845 11.296 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.248 -0.900 12.487 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.548 0.656 13.234 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.643 -1.454 13.689 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.100 -1.718 14.477 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.304 0.179 15.837 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.251 1.061 14.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -3.616 0.364 16.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -4.138 -0.410 15.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.219 -1.265 16.256 1.00 0.00 H new ATOM 804 N CYS A 56 -3.200 2.689 10.407 1.00 0.00 N ATOM 805 CA CYS A 56 -3.837 4.025 10.582 1.00 0.00 C ATOM 806 C CYS A 56 -3.717 4.460 12.044 1.00 0.00 C ATOM 807 O CYS A 56 -2.767 5.161 12.357 1.00 0.00 O ATOM 808 CB CYS A 56 -5.315 3.938 10.198 1.00 0.00 C ATOM 809 SG CYS A 56 -5.471 3.125 8.589 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.574 4.085 12.826 1.00 0.00 O ATOM 0 H CYS A 56 -3.724 2.031 9.829 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.336 4.753 9.943 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.866 3.380 10.955 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.751 4.936 10.157 1.00 0.00 H new