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 44 SER OG : rot -71:sc= -0.249 USER MOD Set 1.2: A 47 THR OG1 : rot -81:sc= 0.546 USER MOD Set 2.1: A 11 TYR OH : rot 39:sc= 1.32 USER MOD Set 2.2: A 34 LYS NZ :NH3+ 137:sc= 0.0941 (180deg=-0.142) USER MOD Single : A 9 SER OG : rot 9:sc= 0.419! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 167:sc= 1.39 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.13! C(o=-1.1!,f=-1.4!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -30:sc= 0.132 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -1.41! C(o=-1.4!,f=-13!) USER MOD Single : A 36 ASN : amide:sc= -10.3! C(o=-10!,f=-21!) USER MOD Single : A 39 ASN : amide:sc= -2.33! C(o=-2.3!,f=-12!) USER MOD Single : A 45 ASN : amide:sc= -10.9! C(o=-11!,f=-15!) USER MOD Single : A 49 THR OG1 : rot -60:sc= 0.676 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -10! C(o=-10!,f=-11!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 3.858 4.863 -1.646 1.00 0.00 N ATOM 70 CA VAL A 6 4.541 3.644 -2.160 1.00 0.00 C ATOM 71 C VAL A 6 4.482 3.626 -3.690 1.00 0.00 C ATOM 72 O VAL A 6 3.570 4.160 -4.292 1.00 0.00 O ATOM 73 CB VAL A 6 3.843 2.398 -1.611 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.421 1.151 -2.283 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.066 2.309 -0.099 1.00 0.00 C ATOM 0 HA VAL A 6 5.582 3.652 -1.838 1.00 0.00 H new ATOM 0 HB VAL A 6 2.775 2.462 -1.818 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.924 0.263 -1.892 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.262 1.211 -3.360 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.490 1.089 -2.077 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.568 1.421 0.291 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.134 2.246 0.108 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.654 3.196 0.382 1.00 0.00 H new ATOM 85 N ASP A 7 5.444 3.013 -4.324 1.00 0.00 N ATOM 86 CA ASP A 7 5.441 2.957 -5.814 1.00 0.00 C ATOM 87 C ASP A 7 4.364 1.978 -6.281 1.00 0.00 C ATOM 88 O ASP A 7 4.083 0.993 -5.627 1.00 0.00 O ATOM 89 CB ASP A 7 6.809 2.484 -6.310 1.00 0.00 C ATOM 90 CG ASP A 7 6.784 2.349 -7.834 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.024 3.067 -8.462 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.527 1.528 -8.348 1.00 0.00 O ATOM 0 H ASP A 7 6.233 2.548 -3.874 1.00 0.00 H new ATOM 0 HA ASP A 7 5.233 3.949 -6.216 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.581 3.193 -6.010 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.061 1.527 -5.854 1.00 0.00 H new ATOM 97 N CYS A 8 3.756 2.236 -7.407 1.00 0.00 N ATOM 98 CA CYS A 8 2.698 1.316 -7.908 1.00 0.00 C ATOM 99 C CYS A 8 2.913 1.046 -9.398 1.00 0.00 C ATOM 100 O CYS A 8 1.982 1.047 -10.179 1.00 0.00 O ATOM 101 CB CYS A 8 1.329 1.958 -7.705 1.00 0.00 C ATOM 102 SG CYS A 8 0.762 1.646 -6.021 1.00 0.00 S ATOM 0 H CYS A 8 3.947 3.043 -8.000 1.00 0.00 H new ATOM 0 HA CYS A 8 2.748 0.376 -7.358 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.388 3.031 -7.887 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.615 1.552 -8.422 1.00 0.00 H new ATOM 107 N SER A 9 4.132 0.817 -9.799 1.00 0.00 N ATOM 108 CA SER A 9 4.402 0.550 -11.240 1.00 0.00 C ATOM 109 C SER A 9 4.309 -0.953 -11.508 1.00 0.00 C ATOM 110 O SER A 9 4.291 -1.391 -12.641 1.00 0.00 O ATOM 111 CB SER A 9 5.804 1.049 -11.594 1.00 0.00 C ATOM 112 OG SER A 9 6.238 0.418 -12.791 1.00 0.00 O ATOM 0 H SER A 9 4.952 0.803 -9.193 1.00 0.00 H new ATOM 0 HA SER A 9 3.666 1.071 -11.852 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.796 2.131 -11.722 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.497 0.829 -10.782 1.00 0.00 H new ATOM 0 HG SER A 9 5.492 -0.079 -13.188 1.00 0.00 H new ATOM 118 N GLU A 10 4.254 -1.745 -10.474 1.00 0.00 N ATOM 119 CA GLU A 10 4.166 -3.218 -10.666 1.00 0.00 C ATOM 120 C GLU A 10 2.945 -3.759 -9.919 1.00 0.00 C ATOM 121 O GLU A 10 3.036 -4.711 -9.169 1.00 0.00 O ATOM 122 CB GLU A 10 5.435 -3.869 -10.119 1.00 0.00 C ATOM 123 CG GLU A 10 6.652 -3.054 -10.557 1.00 0.00 C ATOM 124 CD GLU A 10 7.063 -2.104 -9.431 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.192 -1.701 -8.676 1.00 0.00 O ATOM 126 OE2 GLU A 10 8.241 -1.797 -9.340 1.00 0.00 O ATOM 0 H GLU A 10 4.266 -1.434 -9.503 1.00 0.00 H new ATOM 0 HA GLU A 10 4.066 -3.447 -11.727 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.391 -3.921 -9.031 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.518 -4.893 -10.484 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.479 -3.720 -10.805 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.418 -2.487 -11.458 1.00 0.00 H new ATOM 133 N TYR A 11 1.806 -3.155 -10.112 1.00 0.00 N ATOM 134 CA TYR A 11 0.584 -3.618 -9.417 1.00 0.00 C ATOM 135 C TYR A 11 -0.577 -3.663 -10.420 1.00 0.00 C ATOM 136 O TYR A 11 -0.502 -3.079 -11.483 1.00 0.00 O ATOM 137 CB TYR A 11 0.279 -2.646 -8.274 1.00 0.00 C ATOM 138 CG TYR A 11 1.163 -2.987 -7.098 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.814 -4.030 -6.232 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.343 -2.266 -6.883 1.00 0.00 C ATOM 141 CE1 TYR A 11 1.644 -4.349 -5.150 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.171 -2.584 -5.801 1.00 0.00 C ATOM 143 CZ TYR A 11 2.822 -3.626 -4.934 1.00 0.00 C ATOM 144 OH TYR A 11 3.639 -3.941 -3.868 1.00 0.00 O ATOM 0 H TYR A 11 1.673 -2.353 -10.728 1.00 0.00 H new ATOM 0 HA TYR A 11 0.726 -4.618 -9.007 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.456 -1.619 -8.594 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.771 -2.715 -7.990 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.095 -4.589 -6.398 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.615 -1.464 -7.553 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.374 -5.154 -4.482 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.080 -2.025 -5.635 1.00 0.00 H new ATOM 0 HH TYR A 11 3.677 -4.914 -3.762 1.00 0.00 H new ATOM 154 N PRO A 12 -1.608 -4.374 -10.052 1.00 0.00 N ATOM 155 CA PRO A 12 -1.675 -5.071 -8.762 1.00 0.00 C ATOM 156 C PRO A 12 -1.029 -6.459 -8.860 1.00 0.00 C ATOM 157 O PRO A 12 -0.918 -7.027 -9.929 1.00 0.00 O ATOM 158 CB PRO A 12 -3.182 -5.190 -8.508 1.00 0.00 C ATOM 159 CG PRO A 12 -3.872 -5.081 -9.896 1.00 0.00 C ATOM 160 CD PRO A 12 -2.806 -4.562 -10.886 1.00 0.00 C ATOM 0 HA PRO A 12 -1.145 -4.550 -7.965 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.421 -6.140 -8.029 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.527 -4.401 -7.840 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.255 -6.051 -10.214 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.723 -4.401 -9.852 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.625 -5.277 -11.689 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.117 -3.628 -11.354 1.00 0.00 H new ATOM 168 N LYS A 13 -0.609 -7.011 -7.751 1.00 0.00 N ATOM 169 CA LYS A 13 0.021 -8.364 -7.781 1.00 0.00 C ATOM 170 C LYS A 13 -0.872 -9.340 -7.001 1.00 0.00 C ATOM 171 O LYS A 13 -1.427 -8.984 -5.981 1.00 0.00 O ATOM 172 CB LYS A 13 1.418 -8.324 -7.139 1.00 0.00 C ATOM 173 CG LYS A 13 1.907 -6.877 -6.992 1.00 0.00 C ATOM 174 CD LYS A 13 3.421 -6.820 -7.213 1.00 0.00 C ATOM 175 CE LYS A 13 4.118 -7.835 -6.303 1.00 0.00 C ATOM 176 NZ LYS A 13 5.482 -8.121 -6.832 1.00 0.00 N ATOM 0 H LYS A 13 -0.675 -6.584 -6.827 1.00 0.00 H new ATOM 0 HA LYS A 13 0.125 -8.689 -8.816 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.388 -8.804 -6.161 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.121 -8.890 -7.750 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.400 -6.236 -7.713 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.660 -6.498 -6.000 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.653 -7.034 -8.256 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.791 -5.816 -7.003 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.185 -7.444 -5.288 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.535 -8.755 -6.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.956 -8.810 -6.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.407 -8.511 -7.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.036 -7.241 -6.858 1.00 0.00 H new ATOM 190 N PRO A 14 -1.002 -10.540 -7.516 1.00 0.00 N ATOM 191 CA PRO A 14 -1.843 -11.587 -6.898 1.00 0.00 C ATOM 192 C PRO A 14 -1.144 -12.245 -5.706 1.00 0.00 C ATOM 193 O PRO A 14 -1.550 -13.290 -5.239 1.00 0.00 O ATOM 194 CB PRO A 14 -2.040 -12.597 -8.027 1.00 0.00 C ATOM 195 CG PRO A 14 -0.865 -12.384 -9.009 1.00 0.00 C ATOM 196 CD PRO A 14 -0.336 -10.960 -8.767 1.00 0.00 C ATOM 0 HA PRO A 14 -2.778 -11.188 -6.504 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.044 -13.616 -7.641 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.997 -12.441 -8.526 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.081 -13.122 -8.839 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.197 -12.503 -10.040 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.749 -10.949 -8.665 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.585 -10.296 -9.594 1.00 0.00 H new ATOM 204 N ALA A 15 -0.105 -11.646 -5.209 1.00 0.00 N ATOM 205 CA ALA A 15 0.607 -12.248 -4.045 1.00 0.00 C ATOM 206 C ALA A 15 1.774 -11.351 -3.622 1.00 0.00 C ATOM 207 O ALA A 15 2.312 -10.603 -4.413 1.00 0.00 O ATOM 208 CB ALA A 15 1.144 -13.627 -4.435 1.00 0.00 C ATOM 0 H ALA A 15 0.285 -10.769 -5.553 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.090 -12.345 -3.213 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.665 -14.068 -3.585 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.315 -14.271 -4.727 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.836 -13.525 -5.271 1.00 0.00 H new ATOM 214 N CYS A 16 2.170 -11.421 -2.377 1.00 0.00 N ATOM 215 CA CYS A 16 3.304 -10.573 -1.908 1.00 0.00 C ATOM 216 C CYS A 16 4.076 -11.292 -0.803 1.00 0.00 C ATOM 217 O CYS A 16 3.654 -12.310 -0.293 1.00 0.00 O ATOM 218 CB CYS A 16 2.773 -9.252 -1.351 1.00 0.00 C ATOM 219 SG CYS A 16 3.999 -7.958 -1.654 1.00 0.00 S ATOM 0 H CYS A 16 1.758 -12.027 -1.668 1.00 0.00 H new ATOM 0 HA CYS A 16 3.963 -10.381 -2.755 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.827 -8.995 -1.827 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.577 -9.344 -0.283 1.00 0.00 H new ATOM 224 N THR A 17 5.202 -10.753 -0.417 1.00 0.00 N ATOM 225 CA THR A 17 5.998 -11.385 0.668 1.00 0.00 C ATOM 226 C THR A 17 5.139 -11.437 1.932 1.00 0.00 C ATOM 227 O THR A 17 3.937 -11.268 1.876 1.00 0.00 O ATOM 228 CB THR A 17 7.257 -10.552 0.924 1.00 0.00 C ATOM 229 OG1 THR A 17 7.039 -9.221 0.474 1.00 0.00 O ATOM 230 CG2 THR A 17 8.437 -11.162 0.166 1.00 0.00 C ATOM 0 H THR A 17 5.603 -9.901 -0.809 1.00 0.00 H new ATOM 0 HA THR A 17 6.295 -12.394 0.383 1.00 0.00 H new ATOM 0 HB THR A 17 7.479 -10.545 1.991 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.745 -8.638 0.823 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.333 -10.568 0.349 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.602 -12.183 0.510 1.00 0.00 H new ATOM 0 HG23 THR A 17 8.219 -11.170 -0.902 1.00 0.00 H new ATOM 238 N LEU A 18 5.727 -11.670 3.072 1.00 0.00 N ATOM 239 CA LEU A 18 4.906 -11.730 4.311 1.00 0.00 C ATOM 240 C LEU A 18 5.438 -10.738 5.349 1.00 0.00 C ATOM 241 O LEU A 18 4.921 -10.645 6.445 1.00 0.00 O ATOM 242 CB LEU A 18 4.951 -13.147 4.886 1.00 0.00 C ATOM 243 CG LEU A 18 6.392 -13.664 4.870 1.00 0.00 C ATOM 244 CD1 LEU A 18 6.621 -14.579 6.074 1.00 0.00 C ATOM 245 CD2 LEU A 18 6.637 -14.453 3.581 1.00 0.00 C ATOM 0 H LEU A 18 6.728 -11.820 3.198 1.00 0.00 H new ATOM 0 HA LEU A 18 3.877 -11.466 4.066 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.565 -13.149 5.905 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.311 -13.808 4.302 1.00 0.00 H new ATOM 0 HG LEU A 18 7.079 -12.819 4.918 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.647 -14.947 6.062 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.447 -14.021 6.994 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.933 -15.423 6.026 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.663 -14.821 3.569 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.948 -15.296 3.534 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.475 -13.804 2.721 1.00 0.00 H new ATOM 257 N GLU A 19 6.451 -9.983 5.019 1.00 0.00 N ATOM 258 CA GLU A 19 6.974 -9.002 5.996 1.00 0.00 C ATOM 259 C GLU A 19 5.849 -8.032 6.328 1.00 0.00 C ATOM 260 O GLU A 19 5.205 -7.479 5.459 1.00 0.00 O ATOM 261 CB GLU A 19 8.172 -8.256 5.402 1.00 0.00 C ATOM 262 CG GLU A 19 7.720 -7.364 4.247 1.00 0.00 C ATOM 263 CD GLU A 19 8.554 -7.679 3.004 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.659 -8.170 3.167 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.073 -7.429 1.912 1.00 0.00 O ATOM 0 H GLU A 19 6.932 -10.007 4.120 1.00 0.00 H new ATOM 0 HA GLU A 19 7.312 -9.506 6.902 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.651 -7.651 6.172 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.916 -8.970 5.049 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.662 -7.527 4.040 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.833 -6.314 4.518 1.00 0.00 H new ATOM 272 N TYR A 20 5.574 -7.855 7.578 1.00 0.00 N ATOM 273 CA TYR A 20 4.453 -6.954 7.960 1.00 0.00 C ATOM 274 C TYR A 20 4.875 -5.496 7.906 1.00 0.00 C ATOM 275 O TYR A 20 5.641 -5.007 8.712 1.00 0.00 O ATOM 276 CB TYR A 20 3.951 -7.288 9.353 1.00 0.00 C ATOM 277 CG TYR A 20 2.564 -6.717 9.529 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.594 -6.935 8.543 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.247 -5.970 10.671 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.307 -6.407 8.697 1.00 0.00 C ATOM 281 CE2 TYR A 20 0.960 -5.442 10.825 1.00 0.00 C ATOM 282 CZ TYR A 20 -0.010 -5.660 9.839 1.00 0.00 C ATOM 283 OH TYR A 20 -1.278 -5.137 9.991 1.00 0.00 O ATOM 0 H TYR A 20 6.071 -8.290 8.355 1.00 0.00 H new ATOM 0 HA TYR A 20 3.648 -7.108 7.241 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.934 -8.368 9.497 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.625 -6.877 10.104 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.839 -7.511 7.663 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.995 -5.802 11.432 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.441 -6.575 7.936 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.715 -4.866 11.705 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.330 -4.647 10.838 1.00 0.00 H new ATOM 293 N ARG A 21 4.332 -4.812 6.957 1.00 0.00 N ATOM 294 CA ARG A 21 4.605 -3.356 6.774 1.00 0.00 C ATOM 295 C ARG A 21 3.271 -2.704 6.416 1.00 0.00 C ATOM 296 O ARG A 21 3.036 -2.365 5.275 1.00 0.00 O ATOM 297 CB ARG A 21 5.602 -3.130 5.626 1.00 0.00 C ATOM 298 CG ARG A 21 6.643 -4.253 5.583 1.00 0.00 C ATOM 299 CD ARG A 21 8.043 -3.659 5.758 1.00 0.00 C ATOM 300 NE ARG A 21 8.102 -2.891 7.033 1.00 0.00 N ATOM 301 CZ ARG A 21 8.960 -3.227 7.958 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.154 -4.487 8.241 1.00 0.00 N ATOM 303 NH2 ARG A 21 9.622 -2.305 8.600 1.00 0.00 N ATOM 0 H ARG A 21 3.687 -5.206 6.272 1.00 0.00 H new ATOM 0 HA ARG A 21 5.036 -2.932 7.681 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.068 -3.086 4.677 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.101 -2.170 5.755 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.443 -4.979 6.371 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.579 -4.787 4.635 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.788 -4.454 5.765 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.281 -3.007 4.917 1.00 0.00 H new ATOM 0 HE ARG A 21 7.472 -2.103 7.183 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.635 -5.208 7.739 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.824 -4.750 8.964 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.470 -1.321 8.380 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.292 -2.568 9.323 1.00 0.00 H new ATOM 317 N PRO A 22 2.419 -2.589 7.399 1.00 0.00 N ATOM 318 CA PRO A 22 1.061 -2.049 7.212 1.00 0.00 C ATOM 319 C PRO A 22 1.063 -0.592 6.782 1.00 0.00 C ATOM 320 O PRO A 22 1.601 0.260 7.449 1.00 0.00 O ATOM 321 CB PRO A 22 0.398 -2.235 8.584 1.00 0.00 C ATOM 322 CG PRO A 22 1.550 -2.391 9.599 1.00 0.00 C ATOM 323 CD PRO A 22 2.746 -2.936 8.799 1.00 0.00 C ATOM 0 HA PRO A 22 0.528 -2.561 6.411 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.228 -1.378 8.834 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.247 -3.113 8.589 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.794 -1.435 10.063 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.273 -3.074 10.402 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.683 -2.478 9.117 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.858 -4.012 8.929 1.00 0.00 H new ATOM 331 N LEU A 23 0.445 -0.300 5.665 1.00 0.00 N ATOM 332 CA LEU A 23 0.396 1.111 5.205 1.00 0.00 C ATOM 333 C LEU A 23 -1.049 1.589 5.283 1.00 0.00 C ATOM 334 O LEU A 23 -1.934 0.999 4.699 1.00 0.00 O ATOM 335 CB LEU A 23 0.889 1.201 3.761 1.00 0.00 C ATOM 336 CG LEU A 23 2.044 0.225 3.548 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.089 -0.186 2.083 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.361 0.901 3.927 1.00 0.00 C ATOM 0 H LEU A 23 -0.022 -0.975 5.060 1.00 0.00 H new ATOM 0 HA LEU A 23 1.034 1.733 5.833 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.075 0.971 3.074 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.214 2.218 3.541 1.00 0.00 H new ATOM 0 HG LEU A 23 1.897 -0.656 4.172 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.912 -0.883 1.926 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.149 -0.667 1.811 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.238 0.697 1.462 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.185 0.204 3.775 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.511 1.782 3.302 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.328 1.200 4.975 1.00 0.00 H new ATOM 350 N CYS A 24 -1.310 2.642 6.003 1.00 0.00 N ATOM 351 CA CYS A 24 -2.716 3.117 6.094 1.00 0.00 C ATOM 352 C CYS A 24 -3.032 3.975 4.878 1.00 0.00 C ATOM 353 O CYS A 24 -2.495 5.051 4.697 1.00 0.00 O ATOM 354 CB CYS A 24 -2.935 3.902 7.390 1.00 0.00 C ATOM 355 SG CYS A 24 -4.030 2.928 8.445 1.00 0.00 S ATOM 0 H CYS A 24 -0.623 3.187 6.525 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.389 2.260 6.110 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.985 4.085 7.891 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.376 4.876 7.177 1.00 0.00 H new ATOM 360 N GLY A 25 -3.892 3.489 4.031 1.00 0.00 N ATOM 361 CA GLY A 25 -4.245 4.244 2.805 1.00 0.00 C ATOM 362 C GLY A 25 -4.764 5.634 3.188 1.00 0.00 C ATOM 363 O GLY A 25 -4.626 6.067 4.314 1.00 0.00 O ATOM 0 H GLY A 25 -4.368 2.593 4.138 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.372 4.336 2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.005 3.704 2.240 1.00 0.00 H new ATOM 367 N SER A 26 -5.378 6.330 2.263 1.00 0.00 N ATOM 368 CA SER A 26 -5.920 7.684 2.593 1.00 0.00 C ATOM 369 C SER A 26 -7.233 7.525 3.360 1.00 0.00 C ATOM 370 O SER A 26 -7.570 8.328 4.207 1.00 0.00 O ATOM 371 CB SER A 26 -6.191 8.476 1.313 1.00 0.00 C ATOM 372 OG SER A 26 -7.104 9.527 1.599 1.00 0.00 O ATOM 0 H SER A 26 -5.526 6.022 1.302 1.00 0.00 H new ATOM 0 HA SER A 26 -5.187 8.219 3.198 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.260 8.884 0.919 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.602 7.820 0.545 1.00 0.00 H new ATOM 0 HG SER A 26 -7.280 10.039 0.782 1.00 0.00 H new ATOM 378 N ASP A 27 -7.980 6.494 3.065 1.00 0.00 N ATOM 379 CA ASP A 27 -9.276 6.280 3.771 1.00 0.00 C ATOM 380 C ASP A 27 -9.015 5.809 5.204 1.00 0.00 C ATOM 381 O ASP A 27 -9.932 5.571 5.963 1.00 0.00 O ATOM 382 CB ASP A 27 -10.091 5.218 3.028 1.00 0.00 C ATOM 383 CG ASP A 27 -9.248 3.954 2.852 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.099 3.971 3.257 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.768 2.989 2.315 1.00 0.00 O ATOM 0 H ASP A 27 -7.748 5.790 2.364 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.831 7.218 3.796 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.999 4.987 3.585 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.402 5.598 2.055 1.00 0.00 H new ATOM 390 N ASN A 28 -7.772 5.671 5.579 1.00 0.00 N ATOM 391 CA ASN A 28 -7.448 5.217 6.957 1.00 0.00 C ATOM 392 C ASN A 28 -7.663 3.709 7.061 1.00 0.00 C ATOM 393 O ASN A 28 -7.986 3.189 8.110 1.00 0.00 O ATOM 394 CB ASN A 28 -8.346 5.932 7.968 1.00 0.00 C ATOM 395 CG ASN A 28 -8.445 7.414 7.607 1.00 0.00 C ATOM 396 OD1 ASN A 28 -9.506 7.900 7.271 1.00 0.00 O ATOM 397 ND2 ASN A 28 -7.374 8.158 7.663 1.00 0.00 N ATOM 0 H ASN A 28 -6.964 5.855 4.984 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.407 5.454 7.175 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.338 5.481 7.971 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -7.941 5.818 8.974 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.428 9.148 7.424 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.483 7.749 7.945 1.00 0.00 H new ATOM 404 N LYS A 29 -7.474 3.000 5.984 1.00 0.00 N ATOM 405 CA LYS A 29 -7.652 1.537 6.020 1.00 0.00 C ATOM 406 C LYS A 29 -6.274 0.898 6.162 1.00 0.00 C ATOM 407 O LYS A 29 -5.319 1.322 5.541 1.00 0.00 O ATOM 408 CB LYS A 29 -8.312 1.092 4.719 1.00 0.00 C ATOM 409 CG LYS A 29 -8.166 -0.413 4.572 1.00 0.00 C ATOM 410 CD LYS A 29 -8.999 -1.116 5.648 1.00 0.00 C ATOM 411 CE LYS A 29 -9.970 -2.096 4.988 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.053 -2.444 5.949 1.00 0.00 N ATOM 0 H LYS A 29 -7.202 3.381 5.078 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.283 1.236 6.857 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.366 1.368 4.719 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.850 1.598 3.872 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.495 -0.726 3.581 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.118 -0.698 4.665 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.345 -1.647 6.339 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.551 -0.380 6.233 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.396 -1.652 4.088 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.440 -2.997 4.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.714 -3.110 5.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.638 -2.884 6.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.564 -1.581 6.223 1.00 0.00 H new ATOM 426 N THR A 30 -6.149 -0.097 6.987 1.00 0.00 N ATOM 427 CA THR A 30 -4.815 -0.727 7.173 1.00 0.00 C ATOM 428 C THR A 30 -4.581 -1.822 6.133 1.00 0.00 C ATOM 429 O THR A 30 -5.319 -2.783 6.041 1.00 0.00 O ATOM 430 CB THR A 30 -4.716 -1.338 8.572 1.00 0.00 C ATOM 431 OG1 THR A 30 -5.016 -0.346 9.545 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.294 -1.864 8.792 1.00 0.00 C ATOM 0 H THR A 30 -6.906 -0.501 7.538 1.00 0.00 H new ATOM 0 HA THR A 30 -4.056 0.046 7.051 1.00 0.00 H new ATOM 0 HB THR A 30 -5.427 -2.159 8.666 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.748 0.534 9.208 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.218 -2.301 9.788 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.067 -2.624 8.044 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.584 -1.042 8.701 1.00 0.00 H new ATOM 440 N TYR A 31 -3.530 -1.692 5.377 1.00 0.00 N ATOM 441 CA TYR A 31 -3.191 -2.724 4.367 1.00 0.00 C ATOM 442 C TYR A 31 -2.110 -3.608 4.985 1.00 0.00 C ATOM 443 O TYR A 31 -1.249 -3.123 5.693 1.00 0.00 O ATOM 444 CB TYR A 31 -2.716 -2.046 3.076 1.00 0.00 C ATOM 445 CG TYR A 31 -3.882 -1.286 2.482 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.921 -1.984 1.853 1.00 0.00 C ATOM 447 CD2 TYR A 31 -3.932 0.108 2.570 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.006 -1.285 1.308 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.017 0.807 2.026 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.055 0.110 1.395 1.00 0.00 C ATOM 451 OH TYR A 31 -7.124 0.799 0.859 1.00 0.00 O ATOM 0 H TYR A 31 -2.884 -0.904 5.418 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.053 -3.335 4.100 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.888 -1.368 3.285 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.348 -2.790 2.369 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.886 -3.061 1.788 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.133 0.647 3.058 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.805 -1.824 0.820 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.053 1.884 2.093 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.001 1.760 1.007 1.00 0.00 H new ATOM 461 N GLY A 32 -2.182 -4.903 4.785 1.00 0.00 N ATOM 462 CA GLY A 32 -1.203 -5.818 5.443 1.00 0.00 C ATOM 463 C GLY A 32 0.240 -5.416 5.153 1.00 0.00 C ATOM 464 O GLY A 32 1.089 -5.491 6.019 1.00 0.00 O ATOM 0 H GLY A 32 -2.876 -5.362 4.195 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.371 -5.814 6.520 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.371 -6.838 5.098 1.00 0.00 H new ATOM 468 N ASN A 33 0.541 -4.992 3.965 1.00 0.00 N ATOM 469 CA ASN A 33 1.936 -4.598 3.676 1.00 0.00 C ATOM 470 C ASN A 33 1.968 -3.752 2.413 1.00 0.00 C ATOM 471 O ASN A 33 0.992 -3.131 2.046 1.00 0.00 O ATOM 472 CB ASN A 33 2.827 -5.838 3.522 1.00 0.00 C ATOM 473 CG ASN A 33 2.377 -6.681 2.332 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.789 -6.176 1.400 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.643 -7.957 2.326 1.00 0.00 N ATOM 0 H ASN A 33 -0.113 -4.902 3.188 1.00 0.00 H new ATOM 0 HA ASN A 33 2.323 -4.011 4.509 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.864 -5.532 3.386 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.788 -6.435 4.433 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.356 -8.534 1.535 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.138 -8.378 3.112 1.00 0.00 H new ATOM 482 N LYS A 34 3.086 -3.699 1.761 1.00 0.00 N ATOM 483 CA LYS A 34 3.190 -2.862 0.541 1.00 0.00 C ATOM 484 C LYS A 34 2.198 -3.318 -0.531 1.00 0.00 C ATOM 485 O LYS A 34 1.514 -2.512 -1.120 1.00 0.00 O ATOM 486 CB LYS A 34 4.613 -2.953 -0.006 1.00 0.00 C ATOM 487 CG LYS A 34 4.822 -4.334 -0.632 1.00 0.00 C ATOM 488 CD LYS A 34 6.300 -4.525 -0.978 1.00 0.00 C ATOM 489 CE LYS A 34 6.488 -4.398 -2.490 1.00 0.00 C ATOM 490 NZ LYS A 34 6.397 -2.964 -2.884 1.00 0.00 N ATOM 0 H LYS A 34 3.936 -4.200 2.019 1.00 0.00 H new ATOM 0 HA LYS A 34 2.952 -1.832 0.805 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.780 -2.174 -0.750 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.335 -2.790 0.794 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.497 -5.111 0.060 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.213 -4.433 -1.530 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.905 -3.780 -0.461 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.641 -5.503 -0.639 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.456 -4.806 -2.782 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.727 -4.978 -3.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.144 -2.745 -3.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.467 -2.780 -3.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.516 -2.365 -2.043 1.00 0.00 H new ATOM 504 N CYS A 35 2.116 -4.588 -0.813 1.00 0.00 N ATOM 505 CA CYS A 35 1.174 -5.041 -1.861 1.00 0.00 C ATOM 506 C CYS A 35 -0.264 -4.836 -1.393 1.00 0.00 C ATOM 507 O CYS A 35 -1.103 -4.379 -2.137 1.00 0.00 O ATOM 508 CB CYS A 35 1.423 -6.512 -2.149 1.00 0.00 C ATOM 509 SG CYS A 35 3.051 -6.699 -2.908 1.00 0.00 S ATOM 0 H CYS A 35 2.659 -5.325 -0.363 1.00 0.00 H new ATOM 0 HA CYS A 35 1.330 -4.460 -2.770 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.370 -7.090 -1.226 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.651 -6.901 -2.814 1.00 0.00 H new ATOM 514 N ASN A 36 -0.563 -5.159 -0.171 1.00 0.00 N ATOM 515 CA ASN A 36 -1.952 -4.955 0.311 1.00 0.00 C ATOM 516 C ASN A 36 -2.295 -3.471 0.184 1.00 0.00 C ATOM 517 O ASN A 36 -3.445 -3.096 0.102 1.00 0.00 O ATOM 518 CB ASN A 36 -2.066 -5.380 1.781 1.00 0.00 C ATOM 519 CG ASN A 36 -1.202 -6.620 2.032 1.00 0.00 C ATOM 520 OD1 ASN A 36 -0.782 -6.872 3.140 1.00 0.00 O ATOM 521 ND2 ASN A 36 -0.925 -7.410 1.042 1.00 0.00 N ATOM 0 H ASN A 36 0.087 -5.552 0.510 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.640 -5.556 -0.283 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.746 -4.565 2.430 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.106 -5.594 2.027 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -0.355 -8.241 1.197 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -1.277 -7.200 0.108 1.00 0.00 H new ATOM 528 N PHE A 37 -1.299 -2.620 0.180 1.00 0.00 N ATOM 529 CA PHE A 37 -1.569 -1.157 0.076 1.00 0.00 C ATOM 530 C PHE A 37 -1.766 -0.739 -1.379 1.00 0.00 C ATOM 531 O PHE A 37 -2.806 -0.245 -1.774 1.00 0.00 O ATOM 532 CB PHE A 37 -0.389 -0.361 0.659 1.00 0.00 C ATOM 533 CG PHE A 37 -0.620 1.094 0.385 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.897 1.619 0.529 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.429 1.900 -0.042 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.139 2.970 0.248 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.202 3.253 -0.322 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.087 3.787 -0.177 1.00 0.00 C ATOM 0 H PHE A 37 -0.314 -2.876 0.244 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.480 -0.946 0.637 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.306 -0.537 1.732 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.548 -0.688 0.209 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.706 0.984 0.859 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.418 1.483 -0.158 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.133 3.378 0.359 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.016 3.883 -0.648 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.267 4.830 -0.394 1.00 0.00 H new ATOM 548 N CYS A 38 -0.753 -0.899 -2.157 1.00 0.00 N ATOM 549 CA CYS A 38 -0.829 -0.491 -3.586 1.00 0.00 C ATOM 550 C CYS A 38 -1.991 -1.205 -4.273 1.00 0.00 C ATOM 551 O CYS A 38 -2.763 -0.589 -4.960 1.00 0.00 O ATOM 552 CB CYS A 38 0.469 -0.822 -4.321 1.00 0.00 C ATOM 553 SG CYS A 38 0.292 -0.314 -6.043 1.00 0.00 S ATOM 0 H CYS A 38 0.140 -1.299 -1.870 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.986 0.587 -3.619 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.310 -0.306 -3.858 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.678 -1.890 -4.260 1.00 0.00 H new ATOM 558 N ASN A 39 -2.134 -2.492 -4.093 1.00 0.00 N ATOM 559 CA ASN A 39 -3.266 -3.210 -4.738 1.00 0.00 C ATOM 560 C ASN A 39 -4.522 -2.351 -4.597 1.00 0.00 C ATOM 561 O ASN A 39 -5.401 -2.354 -5.437 1.00 0.00 O ATOM 562 CB ASN A 39 -3.456 -4.550 -4.036 1.00 0.00 C ATOM 563 CG ASN A 39 -2.616 -5.614 -4.738 1.00 0.00 C ATOM 564 OD1 ASN A 39 -2.495 -5.611 -5.947 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.026 -6.532 -4.026 1.00 0.00 N ATOM 0 H ASN A 39 -1.516 -3.074 -3.528 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.067 -3.388 -5.795 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.161 -4.470 -2.990 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.508 -4.834 -4.050 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.462 -7.248 -4.484 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.128 -6.534 -3.011 1.00 0.00 H new ATOM 572 N ALA A 40 -4.577 -1.578 -3.548 1.00 0.00 N ATOM 573 CA ALA A 40 -5.729 -0.665 -3.342 1.00 0.00 C ATOM 574 C ALA A 40 -5.578 0.491 -4.331 1.00 0.00 C ATOM 575 O ALA A 40 -6.487 0.829 -5.059 1.00 0.00 O ATOM 576 CB ALA A 40 -5.692 -0.127 -1.908 1.00 0.00 C ATOM 0 H ALA A 40 -3.864 -1.542 -2.819 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.675 -1.183 -3.500 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.536 0.545 -1.750 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.753 -0.958 -1.206 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.761 0.416 -1.747 1.00 0.00 H new ATOM 582 N VAL A 41 -4.411 1.081 -4.364 1.00 0.00 N ATOM 583 CA VAL A 41 -4.147 2.207 -5.312 1.00 0.00 C ATOM 584 C VAL A 41 -4.496 1.773 -6.742 1.00 0.00 C ATOM 585 O VAL A 41 -5.250 2.420 -7.435 1.00 0.00 O ATOM 586 CB VAL A 41 -2.658 2.562 -5.250 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.332 3.640 -6.291 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.319 3.077 -3.850 1.00 0.00 C ATOM 0 H VAL A 41 -3.622 0.829 -3.769 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.755 3.068 -5.036 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.066 1.673 -5.466 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.271 3.886 -6.240 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.570 3.268 -7.287 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.922 4.533 -6.087 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.260 3.331 -3.802 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.915 3.964 -3.634 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.540 2.304 -3.114 1.00 0.00 H new ATOM 598 N VAL A 42 -3.932 0.690 -7.189 1.00 0.00 N ATOM 599 CA VAL A 42 -4.197 0.201 -8.566 1.00 0.00 C ATOM 600 C VAL A 42 -5.684 -0.094 -8.746 1.00 0.00 C ATOM 601 O VAL A 42 -6.223 0.022 -9.828 1.00 0.00 O ATOM 602 CB VAL A 42 -3.401 -1.084 -8.779 1.00 0.00 C ATOM 603 CG1 VAL A 42 -1.910 -0.775 -8.709 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.745 -2.084 -7.676 1.00 0.00 C ATOM 0 H VAL A 42 -3.287 0.113 -6.649 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.901 0.962 -9.288 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.650 -1.503 -9.754 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.341 -1.692 -8.861 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.651 -0.054 -9.485 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.671 -0.357 -7.731 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.177 -3.002 -7.827 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.492 -1.657 -6.706 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.811 -2.308 -7.707 1.00 0.00 H new ATOM 614 N GLU A 43 -6.352 -0.474 -7.698 1.00 0.00 N ATOM 615 CA GLU A 43 -7.802 -0.773 -7.819 1.00 0.00 C ATOM 616 C GLU A 43 -8.584 0.525 -7.661 1.00 0.00 C ATOM 617 O GLU A 43 -9.758 0.600 -7.962 1.00 0.00 O ATOM 618 CB GLU A 43 -8.216 -1.772 -6.737 1.00 0.00 C ATOM 619 CG GLU A 43 -9.290 -2.701 -7.299 1.00 0.00 C ATOM 620 CD GLU A 43 -9.899 -3.528 -6.166 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.238 -3.687 -5.153 1.00 0.00 O ATOM 622 OE2 GLU A 43 -11.016 -3.990 -6.330 1.00 0.00 O ATOM 0 H GLU A 43 -5.958 -0.591 -6.764 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.012 -1.211 -8.795 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.352 -2.351 -6.409 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.596 -1.243 -5.863 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.066 -2.118 -7.795 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.857 -3.360 -8.052 1.00 0.00 H new ATOM 629 N SER A 44 -7.932 1.554 -7.198 1.00 0.00 N ATOM 630 CA SER A 44 -8.627 2.853 -7.029 1.00 0.00 C ATOM 631 C SER A 44 -8.171 3.824 -8.127 1.00 0.00 C ATOM 632 O SER A 44 -8.640 4.939 -8.215 1.00 0.00 O ATOM 633 CB SER A 44 -8.290 3.441 -5.659 1.00 0.00 C ATOM 634 OG SER A 44 -7.194 4.335 -5.794 1.00 0.00 O ATOM 0 H SER A 44 -6.948 1.549 -6.930 1.00 0.00 H new ATOM 0 HA SER A 44 -9.704 2.699 -7.102 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.155 3.965 -5.252 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.041 2.644 -4.958 1.00 0.00 H new ATOM 0 HG SER A 44 -6.376 3.825 -5.973 1.00 0.00 H new ATOM 640 N ASN A 45 -7.253 3.405 -8.958 1.00 0.00 N ATOM 641 CA ASN A 45 -6.754 4.293 -10.047 1.00 0.00 C ATOM 642 C ASN A 45 -5.824 5.363 -9.446 1.00 0.00 C ATOM 643 O ASN A 45 -5.450 6.318 -10.094 1.00 0.00 O ATOM 644 CB ASN A 45 -7.949 4.910 -10.808 1.00 0.00 C ATOM 645 CG ASN A 45 -8.144 6.390 -10.467 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.977 6.728 -9.653 1.00 0.00 O ATOM 647 ND2 ASN A 45 -7.420 7.292 -11.073 1.00 0.00 N ATOM 0 H ASN A 45 -6.825 2.479 -8.928 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.174 3.719 -10.770 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.790 4.803 -11.881 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.857 4.359 -10.564 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.555 8.281 -10.862 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.719 7.008 -11.758 1.00 0.00 H new ATOM 654 N GLY A 46 -5.421 5.169 -8.218 1.00 0.00 N ATOM 655 CA GLY A 46 -4.480 6.128 -7.560 1.00 0.00 C ATOM 656 C GLY A 46 -5.225 7.262 -6.849 1.00 0.00 C ATOM 657 O GLY A 46 -4.616 8.187 -6.349 1.00 0.00 O ATOM 0 H GLY A 46 -5.705 4.381 -7.636 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.861 5.593 -6.840 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.808 6.548 -8.308 1.00 0.00 H new ATOM 661 N THR A 47 -6.523 7.197 -6.761 1.00 0.00 N ATOM 662 CA THR A 47 -7.259 8.275 -6.035 1.00 0.00 C ATOM 663 C THR A 47 -7.220 7.969 -4.537 1.00 0.00 C ATOM 664 O THR A 47 -7.762 8.690 -3.723 1.00 0.00 O ATOM 665 CB THR A 47 -8.708 8.319 -6.507 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.326 7.063 -6.266 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.732 8.626 -7.996 1.00 0.00 C ATOM 0 H THR A 47 -7.103 6.455 -7.154 1.00 0.00 H new ATOM 0 HA THR A 47 -6.792 9.240 -6.234 1.00 0.00 H new ATOM 0 HB THR A 47 -9.251 9.092 -5.963 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.085 6.437 -6.981 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.764 8.660 -8.344 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.257 9.590 -8.176 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.192 7.848 -8.537 1.00 0.00 H new ATOM 675 N LEU A 48 -6.586 6.889 -4.181 1.00 0.00 N ATOM 676 CA LEU A 48 -6.492 6.482 -2.762 1.00 0.00 C ATOM 677 C LEU A 48 -5.394 7.281 -2.057 1.00 0.00 C ATOM 678 O LEU A 48 -5.660 8.168 -1.271 1.00 0.00 O ATOM 679 CB LEU A 48 -6.159 4.984 -2.758 1.00 0.00 C ATOM 680 CG LEU A 48 -5.484 4.562 -1.458 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.522 4.519 -0.346 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.875 3.176 -1.656 1.00 0.00 C ATOM 0 H LEU A 48 -6.119 6.259 -4.834 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.425 6.673 -2.231 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.073 4.407 -2.898 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.505 4.754 -3.599 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.702 5.272 -1.187 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.044 4.218 0.586 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.965 5.507 -0.224 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.301 3.801 -0.603 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.387 2.858 -0.735 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.661 2.467 -1.914 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.141 3.213 -2.461 1.00 0.00 H new ATOM 694 N THR A 49 -4.169 6.937 -2.313 1.00 0.00 N ATOM 695 CA THR A 49 -3.025 7.613 -1.658 1.00 0.00 C ATOM 696 C THR A 49 -3.121 7.368 -0.172 1.00 0.00 C ATOM 697 O THR A 49 -4.186 7.232 0.369 1.00 0.00 O ATOM 698 CB THR A 49 -3.042 9.104 -1.941 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.997 9.749 -1.111 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.384 9.322 -3.402 1.00 0.00 C ATOM 0 H THR A 49 -3.907 6.197 -2.965 1.00 0.00 H new ATOM 0 HA THR A 49 -2.091 7.212 -2.051 1.00 0.00 H new ATOM 0 HB THR A 49 -2.061 9.529 -1.728 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.888 9.381 -1.290 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.399 10.391 -3.617 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.635 8.837 -4.027 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.365 8.896 -3.614 1.00 0.00 H new ATOM 708 N LEU A 50 -2.015 7.267 0.483 1.00 0.00 N ATOM 709 CA LEU A 50 -2.045 6.982 1.937 1.00 0.00 C ATOM 710 C LEU A 50 -1.693 8.235 2.746 1.00 0.00 C ATOM 711 O LEU A 50 -1.289 9.245 2.207 1.00 0.00 O ATOM 712 CB LEU A 50 -1.075 5.814 2.186 1.00 0.00 C ATOM 713 CG LEU A 50 0.074 6.161 3.133 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.476 4.885 3.843 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.267 6.692 2.333 1.00 0.00 C ATOM 0 H LEU A 50 -1.085 7.369 0.078 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.044 6.697 2.268 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.632 4.972 2.598 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.662 5.487 1.232 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.236 6.926 3.845 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.296 5.094 4.530 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.375 4.496 4.402 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.796 4.146 3.109 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.082 6.937 3.014 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.600 5.930 1.628 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.969 7.587 1.787 1.00 0.00 H new ATOM 727 N SER A 51 -1.845 8.168 4.045 1.00 0.00 N ATOM 728 CA SER A 51 -1.521 9.336 4.899 1.00 0.00 C ATOM 729 C SER A 51 -0.243 9.025 5.665 1.00 0.00 C ATOM 730 O SER A 51 0.514 9.904 6.027 1.00 0.00 O ATOM 731 CB SER A 51 -2.644 9.571 5.913 1.00 0.00 C ATOM 732 OG SER A 51 -2.847 10.967 6.079 1.00 0.00 O ATOM 0 H SER A 51 -2.182 7.347 4.547 1.00 0.00 H new ATOM 0 HA SER A 51 -1.402 10.222 4.276 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.564 9.097 5.570 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.387 9.114 6.869 1.00 0.00 H new ATOM 0 HG SER A 51 -3.567 11.118 6.727 1.00 0.00 H new ATOM 738 N HIS A 52 -0.014 7.771 5.938 1.00 0.00 N ATOM 739 CA HIS A 52 1.192 7.389 6.707 1.00 0.00 C ATOM 740 C HIS A 52 1.398 5.880 6.642 1.00 0.00 C ATOM 741 O HIS A 52 0.482 5.125 6.383 1.00 0.00 O ATOM 742 CB HIS A 52 0.972 7.770 8.158 1.00 0.00 C ATOM 743 CG HIS A 52 -0.202 6.984 8.674 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.188 6.375 9.916 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.426 6.672 8.116 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.359 5.733 10.066 1.00 0.00 C ATOM 747 NE2 HIS A 52 -2.152 5.885 9.002 1.00 0.00 N ATOM 0 H HIS A 52 -0.615 6.995 5.659 1.00 0.00 H new ATOM 0 HA HIS A 52 2.062 7.896 6.290 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.863 7.555 8.748 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.782 8.840 8.246 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.573 6.407 10.595 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.766 6.990 7.142 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.627 5.162 10.943 1.00 0.00 H new ATOM 755 N PHE A 53 2.588 5.439 6.907 1.00 0.00 N ATOM 756 CA PHE A 53 2.864 3.978 6.893 1.00 0.00 C ATOM 757 C PHE A 53 2.278 3.353 8.162 1.00 0.00 C ATOM 758 O PHE A 53 1.492 3.965 8.858 1.00 0.00 O ATOM 759 CB PHE A 53 4.375 3.748 6.853 1.00 0.00 C ATOM 760 CG PHE A 53 4.898 4.103 5.483 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.917 5.439 5.066 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.362 3.096 4.630 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.401 5.768 3.793 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.845 3.425 3.358 1.00 0.00 C ATOM 765 CZ PHE A 53 5.865 4.760 2.939 1.00 0.00 C ATOM 0 H PHE A 53 3.389 6.029 7.135 1.00 0.00 H new ATOM 0 HA PHE A 53 2.410 3.519 6.015 1.00 0.00 H new ATOM 0 HB2 PHE A 53 4.867 4.357 7.612 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.602 2.707 7.083 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.559 6.216 5.725 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.348 2.065 4.953 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.416 6.799 3.471 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.203 2.648 2.699 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.238 5.013 1.958 1.00 0.00 H new ATOM 775 N GLY A 54 2.647 2.140 8.469 1.00 0.00 N ATOM 776 CA GLY A 54 2.104 1.482 9.688 1.00 0.00 C ATOM 777 C GLY A 54 0.586 1.336 9.563 1.00 0.00 C ATOM 778 O GLY A 54 0.011 1.551 8.515 1.00 0.00 O ATOM 0 H GLY A 54 3.302 1.576 7.927 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.564 0.502 9.819 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.351 2.071 10.571 1.00 0.00 H new ATOM 782 N LYS A 55 -0.069 1.019 10.642 1.00 0.00 N ATOM 783 CA LYS A 55 -1.553 0.910 10.609 1.00 0.00 C ATOM 784 C LYS A 55 -2.111 2.269 11.029 1.00 0.00 C ATOM 785 O LYS A 55 -1.363 3.185 11.290 1.00 0.00 O ATOM 786 CB LYS A 55 -2.060 -0.186 11.562 1.00 0.00 C ATOM 787 CG LYS A 55 -1.113 -1.398 11.571 1.00 0.00 C ATOM 788 CD LYS A 55 0.153 -1.089 12.368 1.00 0.00 C ATOM 789 CE LYS A 55 0.475 -2.264 13.291 1.00 0.00 C ATOM 790 NZ LYS A 55 1.951 -2.381 13.448 1.00 0.00 N ATOM 0 H LYS A 55 0.360 0.830 11.548 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.883 0.636 9.607 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.148 0.218 12.571 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.058 -0.503 11.258 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -1.621 -2.259 12.005 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.848 -1.666 10.548 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.987 -0.907 11.690 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.014 -0.180 12.954 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.006 -2.116 14.264 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.068 -3.187 12.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.171 -3.180 14.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.387 -2.541 12.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.327 -1.503 13.860 1.00 0.00 H new ATOM 804 N CYS A 56 -3.402 2.419 11.096 1.00 0.00 N ATOM 805 CA CYS A 56 -3.975 3.736 11.493 1.00 0.00 C ATOM 806 C CYS A 56 -3.988 3.858 13.017 1.00 0.00 C ATOM 807 O CYS A 56 -5.056 3.736 13.592 1.00 0.00 O ATOM 808 CB CYS A 56 -5.403 3.856 10.957 1.00 0.00 C ATOM 809 SG CYS A 56 -5.340 4.267 9.197 1.00 0.00 S ATOM 810 OXT CYS A 56 -2.928 4.071 13.583 1.00 0.00 O ATOM 0 H CYS A 56 -4.086 1.689 10.894 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.362 4.534 11.075 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.941 2.920 11.106 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.947 4.626 11.504 1.00 0.00 H new