USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=12 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 -79:sc= -0.429 USER MOD Set 1.2: A 47 THR OG1 : rot -78:sc= 0.413 USER MOD Set 2.1: A 33 ASN : amide:sc= -0.457 K(o=-0.67,f=-6!) USER MOD Set 2.2: A 36 ASN : amide:sc= -0.212 X(o=-0.67,f=-0.57) USER MOD Set 3.1: A 11 TYR OH : rot 180:sc= 0.0717 USER MOD Set 3.2: A 34 LYS NZ :NH3+ -104:sc= 0.0153 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -160:sc= 0.0886 USER MOD Single : A 20 TYR OH : rot 110:sc= -0.47 USER MOD Single : A 26 SER OG : rot -39:sc= 0.233 USER MOD Single : A 28 ASN : amide:sc= -0.218 K(o=-0.22,f=-2!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 170:sc= 0.253 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.652 USER MOD Single : A 39 ASN : amide:sc= -11.7! C(o=-12!,f=-20!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot 18:sc= -2.59! USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -10.9! C(o=-11!,f=-18!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 4.545 3.938 -1.768 1.00 0.00 N ATOM 70 CA VAL A 6 5.089 2.572 -2.002 1.00 0.00 C ATOM 71 C VAL A 6 5.050 2.256 -3.503 1.00 0.00 C ATOM 72 O VAL A 6 4.308 2.859 -4.253 1.00 0.00 O ATOM 73 CB VAL A 6 4.244 1.546 -1.239 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.907 1.343 -1.954 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.996 0.214 -1.178 1.00 0.00 C ATOM 0 HA VAL A 6 6.119 2.526 -1.649 1.00 0.00 H new ATOM 0 HB VAL A 6 4.060 1.910 -0.228 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.310 0.613 -1.408 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.370 2.291 -1.998 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.087 0.981 -2.966 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.397 -0.518 -0.636 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.180 -0.146 -2.190 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.947 0.356 -0.665 1.00 0.00 H new ATOM 85 N ASP A 7 5.840 1.314 -3.947 1.00 0.00 N ATOM 86 CA ASP A 7 5.842 0.964 -5.397 1.00 0.00 C ATOM 87 C ASP A 7 4.429 0.568 -5.830 1.00 0.00 C ATOM 88 O ASP A 7 3.644 0.081 -5.041 1.00 0.00 O ATOM 89 CB ASP A 7 6.793 -0.211 -5.638 1.00 0.00 C ATOM 90 CG ASP A 7 7.391 -0.104 -7.042 1.00 0.00 C ATOM 91 OD1 ASP A 7 7.221 0.935 -7.658 1.00 0.00 O ATOM 92 OD2 ASP A 7 8.007 -1.062 -7.476 1.00 0.00 O ATOM 0 H ASP A 7 6.483 0.773 -3.369 1.00 0.00 H new ATOM 0 HA ASP A 7 6.173 1.826 -5.976 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.587 -0.209 -4.892 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.257 -1.154 -5.530 1.00 0.00 H new ATOM 97 N CYS A 8 4.095 0.775 -7.077 1.00 0.00 N ATOM 98 CA CYS A 8 2.727 0.408 -7.548 1.00 0.00 C ATOM 99 C CYS A 8 2.726 0.281 -9.073 1.00 0.00 C ATOM 100 O CYS A 8 1.701 0.409 -9.714 1.00 0.00 O ATOM 101 CB CYS A 8 1.745 1.512 -7.121 1.00 0.00 C ATOM 102 SG CYS A 8 0.194 0.851 -6.438 1.00 0.00 S ATOM 0 H CYS A 8 4.706 1.180 -7.786 1.00 0.00 H new ATOM 0 HA CYS A 8 2.427 -0.545 -7.112 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.223 2.148 -6.376 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.518 2.143 -7.981 1.00 0.00 H new ATOM 107 N SER A 9 3.865 0.039 -9.659 1.00 0.00 N ATOM 108 CA SER A 9 3.928 -0.086 -11.142 1.00 0.00 C ATOM 109 C SER A 9 3.746 -1.548 -11.567 1.00 0.00 C ATOM 110 O SER A 9 3.849 -1.873 -12.734 1.00 0.00 O ATOM 111 CB SER A 9 5.288 0.415 -11.630 1.00 0.00 C ATOM 112 OG SER A 9 5.106 1.594 -12.403 1.00 0.00 O ATOM 0 H SER A 9 4.755 -0.078 -9.175 1.00 0.00 H new ATOM 0 HA SER A 9 3.128 0.510 -11.581 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.939 0.621 -10.780 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.778 -0.353 -12.228 1.00 0.00 H new ATOM 0 HG SER A 9 5.977 1.918 -12.715 1.00 0.00 H new ATOM 118 N GLU A 10 3.497 -2.438 -10.644 1.00 0.00 N ATOM 119 CA GLU A 10 3.339 -3.868 -11.029 1.00 0.00 C ATOM 120 C GLU A 10 2.075 -4.469 -10.400 1.00 0.00 C ATOM 121 O GLU A 10 1.696 -5.582 -10.707 1.00 0.00 O ATOM 122 CB GLU A 10 4.562 -4.647 -10.548 1.00 0.00 C ATOM 123 CG GLU A 10 4.582 -4.675 -9.019 1.00 0.00 C ATOM 124 CD GLU A 10 5.755 -3.835 -8.507 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.231 -2.999 -9.257 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.156 -4.044 -7.374 1.00 0.00 O ATOM 0 H GLU A 10 3.397 -2.238 -9.649 1.00 0.00 H new ATOM 0 HA GLU A 10 3.248 -3.933 -12.113 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.536 -5.664 -10.940 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.473 -4.183 -10.925 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.643 -4.285 -8.625 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.674 -5.702 -8.665 1.00 0.00 H new ATOM 133 N TYR A 11 1.421 -3.759 -9.520 1.00 0.00 N ATOM 134 CA TYR A 11 0.207 -4.307 -8.885 1.00 0.00 C ATOM 135 C TYR A 11 -0.994 -4.121 -9.827 1.00 0.00 C ATOM 136 O TYR A 11 -0.956 -3.301 -10.723 1.00 0.00 O ATOM 137 CB TYR A 11 -0.015 -3.575 -7.566 1.00 0.00 C ATOM 138 CG TYR A 11 1.111 -3.936 -6.613 1.00 0.00 C ATOM 139 CD1 TYR A 11 2.324 -3.233 -6.656 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.949 -4.986 -5.697 1.00 0.00 C ATOM 141 CE1 TYR A 11 3.366 -3.573 -5.787 1.00 0.00 C ATOM 142 CE2 TYR A 11 1.997 -5.328 -4.830 1.00 0.00 C ATOM 143 CZ TYR A 11 3.204 -4.621 -4.876 1.00 0.00 C ATOM 144 OH TYR A 11 4.235 -4.959 -4.022 1.00 0.00 O ATOM 0 H TYR A 11 1.683 -2.821 -9.218 1.00 0.00 H new ATOM 0 HA TYR A 11 0.321 -5.373 -8.690 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.039 -2.498 -7.731 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.977 -3.854 -7.137 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.454 -2.426 -7.362 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.017 -5.531 -5.659 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.296 -3.026 -5.820 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.873 -6.138 -4.126 1.00 0.00 H new ATOM 0 HH TYR A 11 3.957 -5.707 -3.454 1.00 0.00 H new ATOM 154 N PRO A 12 -2.009 -4.922 -9.615 1.00 0.00 N ATOM 155 CA PRO A 12 -2.031 -5.909 -8.521 1.00 0.00 C ATOM 156 C PRO A 12 -1.045 -7.053 -8.776 1.00 0.00 C ATOM 157 O PRO A 12 -0.864 -7.502 -9.891 1.00 0.00 O ATOM 158 CB PRO A 12 -3.468 -6.433 -8.543 1.00 0.00 C ATOM 159 CG PRO A 12 -3.989 -6.173 -9.977 1.00 0.00 C ATOM 160 CD PRO A 12 -3.215 -4.943 -10.469 1.00 0.00 C ATOM 0 HA PRO A 12 -1.740 -5.474 -7.565 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.501 -7.495 -8.302 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.083 -5.919 -7.804 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.812 -7.034 -10.622 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.063 -5.989 -9.978 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.957 -5.029 -11.524 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.801 -4.030 -10.357 1.00 0.00 H new ATOM 168 N LYS A 13 -0.410 -7.522 -7.736 1.00 0.00 N ATOM 169 CA LYS A 13 0.568 -8.634 -7.890 1.00 0.00 C ATOM 170 C LYS A 13 -0.074 -9.940 -7.410 1.00 0.00 C ATOM 171 O LYS A 13 -0.823 -9.942 -6.452 1.00 0.00 O ATOM 172 CB LYS A 13 1.808 -8.332 -7.049 1.00 0.00 C ATOM 173 CG LYS A 13 3.041 -8.278 -7.953 1.00 0.00 C ATOM 174 CD LYS A 13 4.278 -8.689 -7.156 1.00 0.00 C ATOM 175 CE LYS A 13 4.917 -9.915 -7.805 1.00 0.00 C ATOM 176 NZ LYS A 13 5.715 -10.658 -6.790 1.00 0.00 N ATOM 0 H LYS A 13 -0.528 -7.180 -6.782 1.00 0.00 H new ATOM 0 HA LYS A 13 0.854 -8.734 -8.937 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.684 -7.382 -6.529 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.938 -9.099 -6.286 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.908 -8.943 -8.807 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.170 -7.271 -8.350 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.993 -7.867 -7.124 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.002 -8.912 -6.125 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.145 -10.563 -8.221 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.557 -9.609 -8.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.150 -11.493 -7.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.460 -10.038 -6.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.093 -10.962 -6.014 1.00 0.00 H new ATOM 190 N PRO A 14 0.232 -11.015 -8.096 1.00 0.00 N ATOM 191 CA PRO A 14 -0.308 -12.353 -7.771 1.00 0.00 C ATOM 192 C PRO A 14 0.429 -12.975 -6.582 1.00 0.00 C ATOM 193 O PRO A 14 0.319 -14.156 -6.318 1.00 0.00 O ATOM 194 CB PRO A 14 -0.057 -13.156 -9.048 1.00 0.00 C ATOM 195 CG PRO A 14 1.093 -12.440 -9.794 1.00 0.00 C ATOM 196 CD PRO A 14 1.132 -10.996 -9.269 1.00 0.00 C ATOM 0 HA PRO A 14 -1.359 -12.325 -7.482 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.214 -14.185 -8.813 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.955 -13.196 -9.665 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.043 -12.943 -9.613 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.924 -12.455 -10.871 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.143 -10.700 -8.991 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.789 -10.288 -10.023 1.00 0.00 H new ATOM 204 N ALA A 15 1.175 -12.188 -5.865 1.00 0.00 N ATOM 205 CA ALA A 15 1.919 -12.726 -4.690 1.00 0.00 C ATOM 206 C ALA A 15 2.440 -11.557 -3.849 1.00 0.00 C ATOM 207 O ALA A 15 3.120 -10.681 -4.344 1.00 0.00 O ATOM 208 CB ALA A 15 3.097 -13.577 -5.173 1.00 0.00 C ATOM 0 H ALA A 15 1.304 -11.191 -6.040 1.00 0.00 H new ATOM 0 HA ALA A 15 1.255 -13.345 -4.087 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.639 -13.969 -4.313 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.724 -14.405 -5.776 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.767 -12.963 -5.775 1.00 0.00 H new ATOM 214 N CYS A 16 2.124 -11.533 -2.583 1.00 0.00 N ATOM 215 CA CYS A 16 2.600 -10.413 -1.722 1.00 0.00 C ATOM 216 C CYS A 16 3.777 -10.882 -0.867 1.00 0.00 C ATOM 217 O CYS A 16 3.779 -11.978 -0.345 1.00 0.00 O ATOM 218 CB CYS A 16 1.462 -9.945 -0.810 1.00 0.00 C ATOM 219 SG CYS A 16 0.004 -9.578 -1.814 1.00 0.00 S ATOM 0 H CYS A 16 1.559 -12.238 -2.109 1.00 0.00 H new ATOM 0 HA CYS A 16 2.921 -9.586 -2.356 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.228 -10.716 -0.076 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.767 -9.059 -0.254 1.00 0.00 H new ATOM 224 N THR A 17 4.774 -10.053 -0.716 1.00 0.00 N ATOM 225 CA THR A 17 5.946 -10.445 0.113 1.00 0.00 C ATOM 226 C THR A 17 5.456 -10.831 1.508 1.00 0.00 C ATOM 227 O THR A 17 4.276 -11.030 1.724 1.00 0.00 O ATOM 228 CB THR A 17 6.916 -9.265 0.212 1.00 0.00 C ATOM 229 OG1 THR A 17 6.220 -8.059 -0.070 1.00 0.00 O ATOM 230 CG2 THR A 17 8.051 -9.447 -0.796 1.00 0.00 C ATOM 0 H THR A 17 4.826 -9.123 -1.131 1.00 0.00 H new ATOM 0 HA THR A 17 6.460 -11.292 -0.342 1.00 0.00 H new ATOM 0 HB THR A 17 7.332 -9.220 1.219 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.862 -7.362 -0.320 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.740 -8.606 -0.724 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.584 -10.373 -0.580 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.639 -9.493 -1.804 1.00 0.00 H new ATOM 238 N LEU A 18 6.339 -10.939 2.461 1.00 0.00 N ATOM 239 CA LEU A 18 5.890 -11.313 3.830 1.00 0.00 C ATOM 240 C LEU A 18 6.243 -10.198 4.814 1.00 0.00 C ATOM 241 O LEU A 18 5.567 -10.006 5.806 1.00 0.00 O ATOM 242 CB LEU A 18 6.571 -12.615 4.258 1.00 0.00 C ATOM 243 CG LEU A 18 8.076 -12.386 4.399 1.00 0.00 C ATOM 244 CD1 LEU A 18 8.485 -12.568 5.863 1.00 0.00 C ATOM 245 CD2 LEU A 18 8.827 -13.397 3.532 1.00 0.00 C ATOM 0 H LEU A 18 7.342 -10.786 2.353 1.00 0.00 H new ATOM 0 HA LEU A 18 4.810 -11.457 3.826 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.155 -12.960 5.205 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.379 -13.396 3.522 1.00 0.00 H new ATOM 0 HG LEU A 18 8.322 -11.374 4.076 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.558 -12.405 5.964 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.949 -11.849 6.483 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.240 -13.580 6.186 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.900 -13.235 3.631 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.581 -14.408 3.856 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.536 -13.269 2.489 1.00 0.00 H new ATOM 257 N GLU A 19 7.288 -9.455 4.554 1.00 0.00 N ATOM 258 CA GLU A 19 7.661 -8.356 5.477 1.00 0.00 C ATOM 259 C GLU A 19 6.408 -7.605 5.882 1.00 0.00 C ATOM 260 O GLU A 19 5.705 -7.054 5.059 1.00 0.00 O ATOM 261 CB GLU A 19 8.613 -7.402 4.774 1.00 0.00 C ATOM 262 CG GLU A 19 10.000 -8.022 4.760 1.00 0.00 C ATOM 263 CD GLU A 19 10.553 -7.982 3.336 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.825 -8.363 2.433 1.00 0.00 O ATOM 265 OE2 GLU A 19 11.689 -7.577 3.174 1.00 0.00 O ATOM 0 H GLU A 19 7.895 -9.566 3.742 1.00 0.00 H new ATOM 0 HA GLU A 19 8.149 -8.768 6.360 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.274 -7.211 3.756 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.634 -6.441 5.288 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.661 -7.479 5.435 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.955 -9.051 5.117 1.00 0.00 H new ATOM 272 N TYR A 20 6.118 -7.585 7.139 1.00 0.00 N ATOM 273 CA TYR A 20 4.899 -6.870 7.585 1.00 0.00 C ATOM 274 C TYR A 20 5.180 -5.380 7.659 1.00 0.00 C ATOM 275 O TYR A 20 6.084 -4.923 8.329 1.00 0.00 O ATOM 276 CB TYR A 20 4.435 -7.376 8.944 1.00 0.00 C ATOM 277 CG TYR A 20 3.084 -6.773 9.264 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.087 -6.721 8.278 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.827 -6.270 10.545 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.835 -6.164 8.574 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.575 -5.714 10.840 1.00 0.00 C ATOM 282 CZ TYR A 20 0.580 -5.661 9.855 1.00 0.00 C ATOM 283 OH TYR A 20 -0.652 -5.113 10.147 1.00 0.00 O ATOM 0 H TYR A 20 6.665 -8.028 7.877 1.00 0.00 H new ATOM 0 HA TYR A 20 4.105 -7.058 6.862 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.369 -8.464 8.937 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.159 -7.106 9.713 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.284 -7.110 7.290 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.593 -6.310 11.305 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.068 -6.123 7.815 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.377 -5.326 11.828 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.136 -5.705 10.760 1.00 0.00 H new ATOM 293 N ARG A 21 4.391 -4.635 6.966 1.00 0.00 N ATOM 294 CA ARG A 21 4.545 -3.156 6.948 1.00 0.00 C ATOM 295 C ARG A 21 3.191 -2.578 6.554 1.00 0.00 C ATOM 296 O ARG A 21 2.958 -2.285 5.400 1.00 0.00 O ATOM 297 CB ARG A 21 5.607 -2.734 5.917 1.00 0.00 C ATOM 298 CG ARG A 21 6.326 -3.960 5.332 1.00 0.00 C ATOM 299 CD ARG A 21 6.982 -3.573 4.004 1.00 0.00 C ATOM 300 NE ARG A 21 8.180 -4.425 3.770 1.00 0.00 N ATOM 301 CZ ARG A 21 8.382 -4.958 2.595 1.00 0.00 C ATOM 302 NH1 ARG A 21 7.578 -5.885 2.151 1.00 0.00 N ATOM 303 NH2 ARG A 21 9.390 -4.563 1.864 1.00 0.00 N ATOM 0 H ARG A 21 3.624 -4.989 6.394 1.00 0.00 H new ATOM 0 HA ARG A 21 4.867 -2.793 7.924 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.135 -2.168 5.114 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.334 -2.073 6.389 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.079 -4.323 6.031 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.617 -4.773 5.178 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.271 -3.696 3.187 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.269 -2.522 4.022 1.00 0.00 H new ATOM 0 HE ARG A 21 8.843 -4.592 4.527 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.791 -6.194 2.722 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.736 -6.301 1.233 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.019 -3.839 2.211 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.548 -4.979 0.946 1.00 0.00 H new ATOM 317 N PRO A 22 2.323 -2.461 7.524 1.00 0.00 N ATOM 318 CA PRO A 22 0.954 -1.975 7.302 1.00 0.00 C ATOM 319 C PRO A 22 0.933 -0.526 6.844 1.00 0.00 C ATOM 320 O PRO A 22 1.405 0.358 7.523 1.00 0.00 O ATOM 321 CB PRO A 22 0.269 -2.159 8.663 1.00 0.00 C ATOM 322 CG PRO A 22 1.404 -2.254 9.705 1.00 0.00 C ATOM 323 CD PRO A 22 2.641 -2.758 8.937 1.00 0.00 C ATOM 0 HA PRO A 22 0.445 -2.518 6.506 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.392 -1.321 8.883 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.344 -3.060 8.672 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.597 -1.283 10.162 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.139 -2.939 10.510 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.548 -2.246 9.259 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.803 -3.824 9.095 1.00 0.00 H new ATOM 331 N LEU A 23 0.381 -0.277 5.686 1.00 0.00 N ATOM 332 CA LEU A 23 0.324 1.115 5.190 1.00 0.00 C ATOM 333 C LEU A 23 -1.135 1.568 5.183 1.00 0.00 C ATOM 334 O LEU A 23 -2.015 0.861 4.729 1.00 0.00 O ATOM 335 CB LEU A 23 0.917 1.170 3.785 1.00 0.00 C ATOM 336 CG LEU A 23 2.222 0.372 3.775 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.219 -0.595 2.600 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.407 1.324 3.644 1.00 0.00 C ATOM 0 H LEU A 23 -0.029 -0.979 5.070 1.00 0.00 H new ATOM 0 HA LEU A 23 0.900 1.779 5.834 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.215 0.756 3.061 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.103 2.204 3.493 1.00 0.00 H new ATOM 0 HG LEU A 23 2.308 -0.187 4.707 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.149 -1.163 2.594 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.376 -1.280 2.695 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.129 -0.036 1.669 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.335 0.752 3.637 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.321 1.886 2.714 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.413 2.015 4.487 1.00 0.00 H new ATOM 350 N CYS A 24 -1.399 2.730 5.709 1.00 0.00 N ATOM 351 CA CYS A 24 -2.801 3.228 5.759 1.00 0.00 C ATOM 352 C CYS A 24 -3.114 3.996 4.477 1.00 0.00 C ATOM 353 O CYS A 24 -2.232 4.424 3.766 1.00 0.00 O ATOM 354 CB CYS A 24 -2.956 4.154 6.969 1.00 0.00 C ATOM 355 SG CYS A 24 -4.501 5.096 6.853 1.00 0.00 S ATOM 0 H CYS A 24 -0.702 3.359 6.108 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.491 2.389 5.849 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.949 3.567 7.887 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.109 4.838 7.022 1.00 0.00 H new ATOM 360 N GLY A 25 -4.371 4.170 4.188 1.00 0.00 N ATOM 361 CA GLY A 25 -4.777 4.908 2.962 1.00 0.00 C ATOM 362 C GLY A 25 -5.334 6.276 3.338 1.00 0.00 C ATOM 363 O GLY A 25 -5.532 6.578 4.498 1.00 0.00 O ATOM 0 H GLY A 25 -5.145 3.828 4.757 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.921 5.025 2.298 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.529 4.338 2.416 1.00 0.00 H new ATOM 367 N SER A 26 -5.598 7.108 2.370 1.00 0.00 N ATOM 368 CA SER A 26 -6.153 8.452 2.690 1.00 0.00 C ATOM 369 C SER A 26 -7.622 8.298 3.087 1.00 0.00 C ATOM 370 O SER A 26 -8.279 9.248 3.464 1.00 0.00 O ATOM 371 CB SER A 26 -6.037 9.371 1.473 1.00 0.00 C ATOM 372 OG SER A 26 -6.385 10.698 1.848 1.00 0.00 O ATOM 0 H SER A 26 -5.455 6.918 1.378 1.00 0.00 H new ATOM 0 HA SER A 26 -5.592 8.893 3.514 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.020 9.347 1.081 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.694 9.022 0.676 1.00 0.00 H new ATOM 0 HG SER A 26 -7.139 10.674 2.473 1.00 0.00 H new ATOM 378 N ASP A 27 -8.137 7.099 3.016 1.00 0.00 N ATOM 379 CA ASP A 27 -9.557 6.865 3.397 1.00 0.00 C ATOM 380 C ASP A 27 -9.612 6.336 4.835 1.00 0.00 C ATOM 381 O ASP A 27 -10.675 6.109 5.378 1.00 0.00 O ATOM 382 CB ASP A 27 -10.171 5.836 2.446 1.00 0.00 C ATOM 383 CG ASP A 27 -9.404 4.516 2.559 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.314 4.439 2.017 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.921 3.606 3.187 1.00 0.00 O ATOM 0 H ASP A 27 -7.631 6.269 2.709 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.117 7.798 3.332 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.222 5.681 2.690 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.133 6.204 1.421 1.00 0.00 H new ATOM 390 N ASN A 28 -8.470 6.141 5.449 1.00 0.00 N ATOM 391 CA ASN A 28 -8.432 5.633 6.854 1.00 0.00 C ATOM 392 C ASN A 28 -8.547 4.106 6.864 1.00 0.00 C ATOM 393 O ASN A 28 -9.255 3.534 7.669 1.00 0.00 O ATOM 394 CB ASN A 28 -9.583 6.240 7.662 1.00 0.00 C ATOM 395 CG ASN A 28 -9.251 6.176 9.154 1.00 0.00 C ATOM 396 OD1 ASN A 28 -8.096 6.174 9.532 1.00 0.00 O ATOM 397 ND2 ASN A 28 -10.222 6.124 10.026 1.00 0.00 N ATOM 0 H ASN A 28 -7.555 6.314 5.032 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.484 5.923 7.306 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.747 7.274 7.360 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.507 5.698 7.461 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.010 6.082 11.023 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.192 6.126 9.710 1.00 0.00 H new ATOM 404 N LYS A 29 -7.850 3.441 5.983 1.00 0.00 N ATOM 405 CA LYS A 29 -7.910 1.957 5.948 1.00 0.00 C ATOM 406 C LYS A 29 -6.492 1.390 6.048 1.00 0.00 C ATOM 407 O LYS A 29 -5.569 1.895 5.442 1.00 0.00 O ATOM 408 CB LYS A 29 -8.550 1.510 4.634 1.00 0.00 C ATOM 409 CG LYS A 29 -8.326 0.013 4.450 1.00 0.00 C ATOM 410 CD LYS A 29 -9.658 -0.677 4.149 1.00 0.00 C ATOM 411 CE LYS A 29 -9.397 -1.990 3.409 1.00 0.00 C ATOM 412 NZ LYS A 29 -10.600 -2.358 2.610 1.00 0.00 N ATOM 0 H LYS A 29 -7.240 3.866 5.285 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.505 1.592 6.785 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.617 1.732 4.642 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.116 2.060 3.799 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.623 -0.161 3.635 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.882 -0.411 5.350 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.197 -0.871 5.076 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.289 -0.025 3.544 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.531 -1.885 2.755 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.165 -2.781 4.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.423 -3.251 2.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.416 -2.474 3.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.802 -1.606 1.920 1.00 0.00 H new ATOM 426 N THR A 30 -6.308 0.343 6.803 1.00 0.00 N ATOM 427 CA THR A 30 -4.947 -0.248 6.929 1.00 0.00 C ATOM 428 C THR A 30 -4.774 -1.355 5.892 1.00 0.00 C ATOM 429 O THR A 30 -5.721 -2.004 5.493 1.00 0.00 O ATOM 430 CB THR A 30 -4.760 -0.843 8.330 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.680 0.208 9.283 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.469 -1.671 8.368 1.00 0.00 C ATOM 0 H THR A 30 -7.039 -0.128 7.337 1.00 0.00 H new ATOM 0 HA THR A 30 -4.206 0.534 6.766 1.00 0.00 H new ATOM 0 HB THR A 30 -5.608 -1.485 8.568 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.723 -0.167 10.188 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.337 -2.093 9.364 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.532 -2.477 7.637 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.619 -1.031 8.130 1.00 0.00 H new ATOM 440 N TYR A 31 -3.564 -1.590 5.473 1.00 0.00 N ATOM 441 CA TYR A 31 -3.309 -2.669 4.487 1.00 0.00 C ATOM 442 C TYR A 31 -2.195 -3.546 5.047 1.00 0.00 C ATOM 443 O TYR A 31 -1.184 -3.048 5.495 1.00 0.00 O ATOM 444 CB TYR A 31 -2.905 -2.080 3.130 1.00 0.00 C ATOM 445 CG TYR A 31 -4.153 -1.719 2.358 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.838 -2.697 1.628 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.627 -0.401 2.378 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.997 -2.357 0.917 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.785 -0.062 1.668 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.470 -1.040 0.937 1.00 0.00 C ATOM 451 OH TYR A 31 -7.612 -0.706 0.238 1.00 0.00 O ATOM 0 H TYR A 31 -2.736 -1.076 5.775 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.212 -3.258 4.326 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.283 -1.197 3.273 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.311 -2.801 2.569 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.474 -3.714 1.613 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.099 0.354 2.941 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.525 -3.112 0.353 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.150 0.954 1.684 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.802 0.248 0.359 1.00 0.00 H new ATOM 461 N GLY A 32 -2.391 -4.842 5.065 1.00 0.00 N ATOM 462 CA GLY A 32 -1.363 -5.754 5.644 1.00 0.00 C ATOM 463 C GLY A 32 0.044 -5.252 5.326 1.00 0.00 C ATOM 464 O GLY A 32 0.874 -5.114 6.201 1.00 0.00 O ATOM 0 H GLY A 32 -3.223 -5.307 4.701 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.495 -5.821 6.724 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.495 -6.759 5.244 1.00 0.00 H new ATOM 468 N ASN A 33 0.327 -4.973 4.088 1.00 0.00 N ATOM 469 CA ASN A 33 1.691 -4.481 3.756 1.00 0.00 C ATOM 470 C ASN A 33 1.687 -3.761 2.413 1.00 0.00 C ATOM 471 O ASN A 33 0.654 -3.406 1.885 1.00 0.00 O ATOM 472 CB ASN A 33 2.680 -5.652 3.727 1.00 0.00 C ATOM 473 CG ASN A 33 2.217 -6.711 2.726 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.208 -6.548 2.068 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.925 -7.799 2.583 1.00 0.00 N ATOM 0 H ASN A 33 -0.315 -5.062 3.301 1.00 0.00 H new ATOM 0 HA ASN A 33 2.003 -3.774 4.525 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.672 -5.293 3.454 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.763 -6.092 4.721 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.632 -8.515 1.918 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.771 -7.933 3.136 1.00 0.00 H new ATOM 482 N LYS A 34 2.846 -3.519 1.876 1.00 0.00 N ATOM 483 CA LYS A 34 2.940 -2.791 0.583 1.00 0.00 C ATOM 484 C LYS A 34 2.096 -3.474 -0.489 1.00 0.00 C ATOM 485 O LYS A 34 1.459 -2.824 -1.286 1.00 0.00 O ATOM 486 CB LYS A 34 4.398 -2.762 0.128 1.00 0.00 C ATOM 487 CG LYS A 34 4.816 -4.171 -0.298 1.00 0.00 C ATOM 488 CD LYS A 34 6.340 -4.241 -0.412 1.00 0.00 C ATOM 489 CE LYS A 34 6.718 -5.000 -1.686 1.00 0.00 C ATOM 490 NZ LYS A 34 6.995 -4.028 -2.780 1.00 0.00 N ATOM 0 H LYS A 34 3.740 -3.796 2.280 1.00 0.00 H new ATOM 0 HA LYS A 34 2.567 -1.777 0.727 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.519 -2.066 -0.702 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.038 -2.408 0.937 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.462 -4.902 0.429 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.358 -4.424 -1.254 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.761 -3.236 -0.436 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.759 -4.742 0.461 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.596 -5.620 -1.505 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.909 -5.670 -1.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.190 -4.008 -3.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.135 -3.080 -2.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.853 -4.316 -3.291 1.00 0.00 H new ATOM 504 N CYS A 35 2.093 -4.770 -0.536 1.00 0.00 N ATOM 505 CA CYS A 35 1.292 -5.456 -1.579 1.00 0.00 C ATOM 506 C CYS A 35 -0.186 -5.091 -1.418 1.00 0.00 C ATOM 507 O CYS A 35 -0.754 -4.396 -2.236 1.00 0.00 O ATOM 508 CB CYS A 35 1.467 -6.969 -1.440 1.00 0.00 C ATOM 509 SG CYS A 35 0.458 -7.814 -2.681 1.00 0.00 S ATOM 0 H CYS A 35 2.607 -5.382 0.098 1.00 0.00 H new ATOM 0 HA CYS A 35 1.633 -5.140 -2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.516 -7.237 -1.566 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.174 -7.289 -0.440 1.00 0.00 H new ATOM 514 N ASN A 36 -0.811 -5.564 -0.376 1.00 0.00 N ATOM 515 CA ASN A 36 -2.257 -5.267 -0.159 1.00 0.00 C ATOM 516 C ASN A 36 -2.534 -3.757 -0.237 1.00 0.00 C ATOM 517 O ASN A 36 -3.634 -3.343 -0.543 1.00 0.00 O ATOM 518 CB ASN A 36 -2.676 -5.779 1.218 1.00 0.00 C ATOM 519 CG ASN A 36 -2.710 -7.307 1.203 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.755 -7.903 1.037 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.601 -7.969 1.372 1.00 0.00 N ATOM 0 H ASN A 36 -0.380 -6.148 0.341 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.829 -5.765 -0.942 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.977 -5.427 1.977 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.658 -5.385 1.481 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.610 -8.989 1.365 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.724 -7.467 1.511 1.00 0.00 H new ATOM 528 N PHE A 37 -1.565 -2.927 0.046 1.00 0.00 N ATOM 529 CA PHE A 37 -1.817 -1.453 -0.003 1.00 0.00 C ATOM 530 C PHE A 37 -1.881 -0.964 -1.438 1.00 0.00 C ATOM 531 O PHE A 37 -2.863 -0.413 -1.895 1.00 0.00 O ATOM 532 CB PHE A 37 -0.678 -0.694 0.685 1.00 0.00 C ATOM 533 CG PHE A 37 -0.932 0.779 0.558 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.209 1.291 0.754 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.119 1.620 0.205 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.443 2.665 0.596 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.104 2.990 0.051 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.388 3.514 0.247 1.00 0.00 C ATOM 0 H PHE A 37 -0.618 -3.200 0.307 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.765 -1.270 0.503 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.617 -0.977 1.736 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.278 -0.953 0.229 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.020 0.632 1.028 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.107 1.213 0.050 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.435 3.066 0.743 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.712 3.644 -0.219 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.563 4.573 0.129 1.00 0.00 H new ATOM 548 N CYS A 38 -0.803 -1.122 -2.119 1.00 0.00 N ATOM 549 CA CYS A 38 -0.697 -0.640 -3.521 1.00 0.00 C ATOM 550 C CYS A 38 -1.843 -1.179 -4.379 1.00 0.00 C ATOM 551 O CYS A 38 -2.458 -0.439 -5.099 1.00 0.00 O ATOM 552 CB CYS A 38 0.653 -1.066 -4.110 1.00 0.00 C ATOM 553 SG CYS A 38 0.570 -1.058 -5.915 1.00 0.00 S ATOM 0 H CYS A 38 0.038 -1.576 -1.762 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.765 0.448 -3.519 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.437 -0.389 -3.771 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.916 -2.062 -3.754 1.00 0.00 H new ATOM 558 N ASN A 39 -2.123 -2.449 -4.350 1.00 0.00 N ATOM 559 CA ASN A 39 -3.230 -2.946 -5.220 1.00 0.00 C ATOM 560 C ASN A 39 -4.450 -2.053 -5.013 1.00 0.00 C ATOM 561 O ASN A 39 -5.227 -1.837 -5.919 1.00 0.00 O ATOM 562 CB ASN A 39 -3.613 -4.401 -4.896 1.00 0.00 C ATOM 563 CG ASN A 39 -2.794 -4.940 -3.731 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.025 -4.574 -2.598 1.00 0.00 O ATOM 565 ND2 ASN A 39 -1.847 -5.804 -3.961 1.00 0.00 N ATOM 0 H ASN A 39 -1.651 -3.151 -3.780 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.888 -2.916 -6.255 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.674 -4.455 -4.653 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -3.455 -5.026 -5.775 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.296 -6.175 -3.187 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.656 -6.109 -4.915 1.00 0.00 H new ATOM 572 N ALA A 40 -4.610 -1.517 -3.828 1.00 0.00 N ATOM 573 CA ALA A 40 -5.768 -0.620 -3.553 1.00 0.00 C ATOM 574 C ALA A 40 -5.505 0.725 -4.220 1.00 0.00 C ATOM 575 O ALA A 40 -6.395 1.372 -4.726 1.00 0.00 O ATOM 576 CB ALA A 40 -5.905 -0.423 -2.041 1.00 0.00 C ATOM 0 H ALA A 40 -3.983 -1.665 -3.037 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.687 -1.057 -3.944 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.751 0.233 -1.835 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.069 -1.388 -1.562 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.993 0.027 -1.649 1.00 0.00 H new ATOM 582 N VAL A 41 -4.275 1.140 -4.211 1.00 0.00 N ATOM 583 CA VAL A 41 -3.899 2.436 -4.833 1.00 0.00 C ATOM 584 C VAL A 41 -4.061 2.361 -6.352 1.00 0.00 C ATOM 585 O VAL A 41 -4.348 3.343 -7.007 1.00 0.00 O ATOM 586 CB VAL A 41 -2.428 2.704 -4.525 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.915 3.847 -5.407 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.279 3.063 -3.046 1.00 0.00 C ATOM 0 H VAL A 41 -3.499 0.628 -3.792 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.539 3.225 -4.438 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.839 1.811 -4.735 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.865 4.035 -5.184 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.020 3.572 -6.456 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.495 4.748 -5.209 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.230 3.255 -2.822 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.866 3.955 -2.827 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.635 2.235 -2.433 1.00 0.00 H new ATOM 598 N VAL A 42 -3.841 1.212 -6.919 1.00 0.00 N ATOM 599 CA VAL A 42 -3.935 1.073 -8.385 1.00 0.00 C ATOM 600 C VAL A 42 -5.366 0.680 -8.787 1.00 0.00 C ATOM 601 O VAL A 42 -5.743 0.793 -9.936 1.00 0.00 O ATOM 602 CB VAL A 42 -2.897 0.030 -8.850 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.764 -1.112 -7.839 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.307 -0.537 -10.198 1.00 0.00 C ATOM 0 H VAL A 42 -3.598 0.357 -6.419 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.715 2.022 -8.873 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.932 0.530 -8.934 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.025 -1.830 -8.196 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.445 -0.711 -6.877 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.727 -1.610 -7.723 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.571 -1.273 -10.522 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.283 -1.014 -10.110 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.361 0.269 -10.930 1.00 0.00 H new ATOM 614 N GLU A 43 -6.179 0.258 -7.851 1.00 0.00 N ATOM 615 CA GLU A 43 -7.582 -0.090 -8.191 1.00 0.00 C ATOM 616 C GLU A 43 -8.448 1.150 -7.973 1.00 0.00 C ATOM 617 O GLU A 43 -9.466 1.344 -8.607 1.00 0.00 O ATOM 618 CB GLU A 43 -8.092 -1.208 -7.277 1.00 0.00 C ATOM 619 CG GLU A 43 -7.876 -0.847 -5.825 1.00 0.00 C ATOM 620 CD GLU A 43 -8.418 -1.984 -4.952 1.00 0.00 C ATOM 621 OE1 GLU A 43 -7.693 -2.943 -4.745 1.00 0.00 O ATOM 622 OE2 GLU A 43 -9.548 -1.874 -4.506 1.00 0.00 O ATOM 0 H GLU A 43 -5.927 0.141 -6.869 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.630 -0.428 -9.226 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.152 -1.380 -7.461 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.573 -2.139 -7.507 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.815 -0.691 -5.628 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.385 0.087 -5.588 1.00 0.00 H new ATOM 629 N SER A 44 -8.041 1.977 -7.051 1.00 0.00 N ATOM 630 CA SER A 44 -8.809 3.210 -6.726 1.00 0.00 C ATOM 631 C SER A 44 -8.364 4.356 -7.639 1.00 0.00 C ATOM 632 O SER A 44 -8.563 5.512 -7.331 1.00 0.00 O ATOM 633 CB SER A 44 -8.528 3.587 -5.268 1.00 0.00 C ATOM 634 OG SER A 44 -7.309 4.315 -5.201 1.00 0.00 O ATOM 0 H SER A 44 -7.193 1.847 -6.499 1.00 0.00 H new ATOM 0 HA SER A 44 -9.874 3.031 -6.874 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.346 4.187 -4.871 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.464 2.689 -4.653 1.00 0.00 H new ATOM 0 HG SER A 44 -6.553 3.693 -5.246 1.00 0.00 H new ATOM 640 N ASN A 45 -7.756 4.047 -8.751 1.00 0.00 N ATOM 641 CA ASN A 45 -7.290 5.116 -9.671 1.00 0.00 C ATOM 642 C ASN A 45 -6.210 5.948 -8.974 1.00 0.00 C ATOM 643 O ASN A 45 -5.830 7.007 -9.434 1.00 0.00 O ATOM 644 CB ASN A 45 -8.463 6.010 -10.069 1.00 0.00 C ATOM 645 CG ASN A 45 -9.270 5.331 -11.179 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.875 5.345 -12.328 1.00 0.00 O ATOM 647 ND2 ASN A 45 -10.391 4.734 -10.883 1.00 0.00 N ATOM 0 H ASN A 45 -7.562 3.095 -9.061 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.874 4.664 -10.571 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.100 6.198 -9.205 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.096 6.978 -10.411 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.936 4.279 -11.616 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.723 4.722 -9.919 1.00 0.00 H new ATOM 654 N GLY A 46 -5.705 5.464 -7.871 1.00 0.00 N ATOM 655 CA GLY A 46 -4.636 6.206 -7.140 1.00 0.00 C ATOM 656 C GLY A 46 -5.243 7.351 -6.326 1.00 0.00 C ATOM 657 O GLY A 46 -4.556 8.272 -5.931 1.00 0.00 O ATOM 0 H GLY A 46 -5.988 4.583 -7.443 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.099 5.526 -6.479 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.909 6.601 -7.849 1.00 0.00 H new ATOM 661 N THR A 47 -6.515 7.293 -6.054 1.00 0.00 N ATOM 662 CA THR A 47 -7.152 8.369 -5.246 1.00 0.00 C ATOM 663 C THR A 47 -7.109 7.972 -3.769 1.00 0.00 C ATOM 664 O THR A 47 -7.578 8.687 -2.906 1.00 0.00 O ATOM 665 CB THR A 47 -8.606 8.549 -5.686 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.380 7.455 -5.215 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.670 8.606 -7.212 1.00 0.00 C ATOM 0 H THR A 47 -7.142 6.547 -6.356 1.00 0.00 H new ATOM 0 HA THR A 47 -6.616 9.307 -5.392 1.00 0.00 H new ATOM 0 HB THR A 47 -9.003 9.476 -5.273 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.233 6.677 -5.793 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.705 8.734 -7.528 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.075 9.446 -7.570 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.276 7.679 -7.628 1.00 0.00 H new ATOM 675 N LEU A 48 -6.548 6.830 -3.476 1.00 0.00 N ATOM 676 CA LEU A 48 -6.466 6.373 -2.065 1.00 0.00 C ATOM 677 C LEU A 48 -5.287 7.078 -1.386 1.00 0.00 C ATOM 678 O LEU A 48 -5.437 7.746 -0.391 1.00 0.00 O ATOM 679 CB LEU A 48 -6.309 4.832 -2.071 1.00 0.00 C ATOM 680 CG LEU A 48 -5.049 4.371 -1.316 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.150 4.753 0.162 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.922 2.852 -1.441 1.00 0.00 C ATOM 0 H LEU A 48 -6.141 6.192 -4.160 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.365 6.623 -1.502 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.189 4.377 -1.616 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.263 4.478 -3.101 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.173 4.856 -1.747 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.253 4.422 0.686 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.244 5.835 0.252 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.025 4.275 0.602 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.032 2.516 -0.909 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.803 2.377 -1.010 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.840 2.579 -2.493 1.00 0.00 H new ATOM 694 N THR A 49 -4.129 6.936 -1.946 1.00 0.00 N ATOM 695 CA THR A 49 -2.906 7.577 -1.401 1.00 0.00 C ATOM 696 C THR A 49 -2.708 7.263 0.080 1.00 0.00 C ATOM 697 O THR A 49 -3.554 7.499 0.914 1.00 0.00 O ATOM 698 CB THR A 49 -2.979 9.081 -1.585 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.164 9.586 -0.986 1.00 0.00 O ATOM 700 CG2 THR A 49 -2.967 9.405 -3.072 1.00 0.00 C ATOM 0 H THR A 49 -3.971 6.383 -2.789 1.00 0.00 H new ATOM 0 HA THR A 49 -2.057 7.172 -1.952 1.00 0.00 H new ATOM 0 HB THR A 49 -2.119 9.549 -1.105 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.519 8.925 -0.356 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.019 10.485 -3.209 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.048 9.026 -3.519 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.825 8.936 -3.554 1.00 0.00 H new ATOM 708 N LEU A 50 -1.559 6.754 0.396 1.00 0.00 N ATOM 709 CA LEU A 50 -1.214 6.422 1.796 1.00 0.00 C ATOM 710 C LEU A 50 -1.232 7.701 2.633 1.00 0.00 C ATOM 711 O LEU A 50 -1.060 8.790 2.124 1.00 0.00 O ATOM 712 CB LEU A 50 0.195 5.819 1.778 1.00 0.00 C ATOM 713 CG LEU A 50 0.847 5.856 3.158 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.343 4.677 3.981 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.358 5.738 2.972 1.00 0.00 C ATOM 0 H LEU A 50 -0.823 6.548 -0.279 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.925 5.718 2.229 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.144 4.788 1.428 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.815 6.367 1.068 1.00 0.00 H new ATOM 0 HG LEU A 50 0.601 6.785 3.673 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.805 4.698 4.968 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.740 4.743 4.086 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.603 3.745 3.479 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.847 5.762 3.946 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.591 4.798 2.472 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.716 6.570 2.365 1.00 0.00 H new ATOM 727 N SER A 51 -1.418 7.577 3.916 1.00 0.00 N ATOM 728 CA SER A 51 -1.420 8.784 4.784 1.00 0.00 C ATOM 729 C SER A 51 -0.228 8.681 5.734 1.00 0.00 C ATOM 730 O SER A 51 0.270 9.663 6.246 1.00 0.00 O ATOM 731 CB SER A 51 -2.708 8.856 5.614 1.00 0.00 C ATOM 732 OG SER A 51 -3.206 10.187 5.603 1.00 0.00 O ATOM 0 H SER A 51 -1.569 6.692 4.401 1.00 0.00 H new ATOM 0 HA SER A 51 -1.358 9.677 4.163 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.454 8.174 5.207 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.511 8.539 6.638 1.00 0.00 H new ATOM 0 HG SER A 51 -4.030 10.232 6.132 1.00 0.00 H new ATOM 738 N HIS A 52 0.225 7.478 5.968 1.00 0.00 N ATOM 739 CA HIS A 52 1.374 7.258 6.877 1.00 0.00 C ATOM 740 C HIS A 52 1.658 5.760 6.927 1.00 0.00 C ATOM 741 O HIS A 52 0.823 4.949 6.579 1.00 0.00 O ATOM 742 CB HIS A 52 1.015 7.732 8.281 1.00 0.00 C ATOM 743 CG HIS A 52 -0.110 6.882 8.800 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.094 6.321 10.066 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.277 6.456 8.216 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.219 5.593 10.201 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.976 5.645 9.104 1.00 0.00 N ATOM 0 H HIS A 52 -0.163 6.628 5.558 1.00 0.00 H new ATOM 0 HA HIS A 52 2.244 7.809 6.519 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.881 7.657 8.939 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.719 8.781 8.262 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.603 6.712 7.219 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.477 5.035 11.089 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.875 5.188 8.949 1.00 0.00 H new ATOM 755 N PHE A 53 2.817 5.386 7.362 1.00 0.00 N ATOM 756 CA PHE A 53 3.142 3.938 7.443 1.00 0.00 C ATOM 757 C PHE A 53 2.478 3.343 8.686 1.00 0.00 C ATOM 758 O PHE A 53 1.902 4.048 9.491 1.00 0.00 O ATOM 759 CB PHE A 53 4.659 3.763 7.521 1.00 0.00 C ATOM 760 CG PHE A 53 5.260 4.083 6.174 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.351 5.413 5.752 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.722 3.052 5.345 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.903 5.714 4.503 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.275 3.354 4.095 1.00 0.00 C ATOM 765 CZ PHE A 53 6.365 4.686 3.673 1.00 0.00 C ATOM 0 H PHE A 53 3.558 6.017 7.667 1.00 0.00 H new ATOM 0 HA PHE A 53 2.771 3.423 6.557 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.075 4.420 8.285 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.906 2.742 7.810 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.995 6.208 6.391 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.651 2.025 5.670 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.973 6.742 4.178 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.632 2.560 3.456 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.790 4.920 2.708 1.00 0.00 H new ATOM 775 N GLY A 54 2.546 2.052 8.845 1.00 0.00 N ATOM 776 CA GLY A 54 1.913 1.410 10.031 1.00 0.00 C ATOM 777 C GLY A 54 0.402 1.285 9.805 1.00 0.00 C ATOM 778 O GLY A 54 -0.107 1.562 8.738 1.00 0.00 O ATOM 0 H GLY A 54 3.014 1.411 8.204 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.348 0.425 10.199 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.109 2.002 10.925 1.00 0.00 H new ATOM 782 N LYS A 55 -0.322 0.898 10.817 1.00 0.00 N ATOM 783 CA LYS A 55 -1.803 0.781 10.672 1.00 0.00 C ATOM 784 C LYS A 55 -2.443 2.117 11.055 1.00 0.00 C ATOM 785 O LYS A 55 -2.063 2.741 12.026 1.00 0.00 O ATOM 786 CB LYS A 55 -2.366 -0.329 11.581 1.00 0.00 C ATOM 787 CG LYS A 55 -1.243 -1.034 12.349 1.00 0.00 C ATOM 788 CD LYS A 55 -1.844 -2.135 13.224 1.00 0.00 C ATOM 789 CE LYS A 55 -1.084 -3.443 13.000 1.00 0.00 C ATOM 790 NZ LYS A 55 -1.504 -4.441 14.025 1.00 0.00 N ATOM 0 H LYS A 55 0.045 0.657 11.738 1.00 0.00 H new ATOM 0 HA LYS A 55 -2.033 0.526 9.638 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.079 0.100 12.285 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.911 -1.056 10.978 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.522 -1.461 11.652 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.703 -0.316 12.967 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.791 -1.848 14.274 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.898 -2.270 12.983 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.285 -3.826 12.000 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.010 -3.268 13.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.988 -5.331 13.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.291 -4.074 14.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -2.526 -4.615 13.942 1.00 0.00 H new ATOM 804 N CYS A 56 -3.409 2.566 10.300 1.00 0.00 N ATOM 805 CA CYS A 56 -4.063 3.865 10.626 1.00 0.00 C ATOM 806 C CYS A 56 -4.635 3.811 12.045 1.00 0.00 C ATOM 807 O CYS A 56 -4.551 2.758 12.656 1.00 0.00 O ATOM 808 CB CYS A 56 -5.194 4.130 9.632 1.00 0.00 C ATOM 809 SG CYS A 56 -4.872 5.678 8.750 1.00 0.00 S ATOM 810 OXT CYS A 56 -5.145 4.824 12.496 1.00 0.00 O ATOM 0 H CYS A 56 -3.773 2.091 9.474 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.326 4.666 10.563 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.271 3.305 8.924 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.147 4.190 10.157 1.00 0.00 H new