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 17 THR OG1 : rot 160:sc= 0.263 USER MOD Set 1.2: A 33 ASN : amide:sc= -0.899 K(o=-0.49,f=-4.5!) USER MOD Set 1.3: A 36 ASN : amide:sc= 0.142 K(o=-0.49,f=-1.1) USER MOD Set 2.1: A 26 SER OG : rot -160:sc= 1.57 USER MOD Set 2.2: A 49 THR OG1 : rot 25:sc= 1.41 USER MOD Set 3.1: A 11 TYR OH : rot 66:sc= -3.88! USER MOD Set 3.2: A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 112:sc= 0.133 USER MOD Single : A 13 LYS NZ :NH3+ 147:sc= 0 (180deg=-0.165) USER MOD Single : A 20 TYR OH : rot 100:sc= -1.1 USER MOD Single : A 28 ASN : amide:sc= -3.93! C(o=-3.9!,f=-10!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 170:sc= 0.27 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.484 USER MOD Single : A 39 ASN : amide:sc= -0.186 X(o=-0.19,f=-0.24) USER MOD Single : A 44 SER OG : rot -111:sc= 1.07 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot -79:sc= 0.889 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -12.6! C(o=-13!,f=-20!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 4.838 5.381 -1.406 1.00 0.00 N ATOM 70 CA VAL A 6 5.224 4.040 -1.928 1.00 0.00 C ATOM 71 C VAL A 6 5.103 4.043 -3.452 1.00 0.00 C ATOM 72 O VAL A 6 4.305 4.764 -4.018 1.00 0.00 O ATOM 73 CB VAL A 6 4.294 2.974 -1.344 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.834 1.584 -1.684 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.227 3.136 0.175 1.00 0.00 C ATOM 0 HA VAL A 6 6.251 3.817 -1.640 1.00 0.00 H new ATOM 0 HB VAL A 6 3.296 3.090 -1.768 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.172 0.825 -1.268 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.884 1.468 -2.767 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.831 1.467 -1.260 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.565 2.378 0.593 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.225 3.019 0.598 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.843 4.127 0.419 1.00 0.00 H new ATOM 85 N ASP A 7 5.889 3.246 -4.124 1.00 0.00 N ATOM 86 CA ASP A 7 5.817 3.213 -5.611 1.00 0.00 C ATOM 87 C ASP A 7 5.172 1.904 -6.074 1.00 0.00 C ATOM 88 O ASP A 7 5.820 0.880 -6.165 1.00 0.00 O ATOM 89 CB ASP A 7 7.228 3.316 -6.192 1.00 0.00 C ATOM 90 CG ASP A 7 7.152 3.301 -7.720 1.00 0.00 C ATOM 91 OD1 ASP A 7 7.000 4.364 -8.296 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.245 2.224 -8.287 1.00 0.00 O ATOM 0 H ASP A 7 6.576 2.618 -3.708 1.00 0.00 H new ATOM 0 HA ASP A 7 5.214 4.052 -5.958 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.708 4.233 -5.850 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.840 2.486 -5.839 1.00 0.00 H new ATOM 97 N CYS A 8 3.902 1.932 -6.376 1.00 0.00 N ATOM 98 CA CYS A 8 3.219 0.692 -6.844 1.00 0.00 C ATOM 99 C CYS A 8 3.257 0.651 -8.375 1.00 0.00 C ATOM 100 O CYS A 8 2.240 0.738 -9.033 1.00 0.00 O ATOM 101 CB CYS A 8 1.763 0.696 -6.369 1.00 0.00 C ATOM 102 SG CYS A 8 1.703 1.024 -4.588 1.00 0.00 S ATOM 0 H CYS A 8 3.308 2.759 -6.319 1.00 0.00 H new ATOM 0 HA CYS A 8 3.726 -0.183 -6.437 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.197 1.456 -6.908 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.296 -0.264 -6.588 1.00 0.00 H new ATOM 107 N SER A 9 4.426 0.533 -8.947 1.00 0.00 N ATOM 108 CA SER A 9 4.531 0.502 -10.435 1.00 0.00 C ATOM 109 C SER A 9 4.408 -0.938 -10.942 1.00 0.00 C ATOM 110 O SER A 9 4.284 -1.176 -12.127 1.00 0.00 O ATOM 111 CB SER A 9 5.883 1.076 -10.858 1.00 0.00 C ATOM 112 OG SER A 9 5.812 2.496 -10.853 1.00 0.00 O ATOM 0 H SER A 9 5.312 0.457 -8.448 1.00 0.00 H new ATOM 0 HA SER A 9 3.725 1.099 -10.863 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.664 0.737 -10.178 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.149 0.717 -11.852 1.00 0.00 H new ATOM 0 HG SER A 9 6.374 2.849 -10.132 1.00 0.00 H new ATOM 118 N GLU A 10 4.441 -1.899 -10.063 1.00 0.00 N ATOM 119 CA GLU A 10 4.325 -3.316 -10.508 1.00 0.00 C ATOM 120 C GLU A 10 3.045 -3.924 -9.937 1.00 0.00 C ATOM 121 O GLU A 10 3.006 -5.079 -9.563 1.00 0.00 O ATOM 122 CB GLU A 10 5.534 -4.109 -10.009 1.00 0.00 C ATOM 123 CG GLU A 10 6.816 -3.489 -10.568 1.00 0.00 C ATOM 124 CD GLU A 10 7.437 -2.567 -9.516 1.00 0.00 C ATOM 125 OE1 GLU A 10 7.624 -3.018 -8.398 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.714 -1.426 -9.846 1.00 0.00 O ATOM 0 H GLU A 10 4.543 -1.766 -9.057 1.00 0.00 H new ATOM 0 HA GLU A 10 4.292 -3.354 -11.597 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.560 -4.105 -8.919 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.454 -5.150 -10.322 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.522 -4.273 -10.843 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.595 -2.927 -11.475 1.00 0.00 H new ATOM 133 N TYR A 11 1.996 -3.153 -9.864 1.00 0.00 N ATOM 134 CA TYR A 11 0.723 -3.663 -9.317 1.00 0.00 C ATOM 135 C TYR A 11 -0.344 -3.598 -10.421 1.00 0.00 C ATOM 136 O TYR A 11 -0.167 -2.913 -11.410 1.00 0.00 O ATOM 137 CB TYR A 11 0.348 -2.791 -8.113 1.00 0.00 C ATOM 138 CG TYR A 11 1.323 -3.083 -6.992 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.102 -4.156 -6.114 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.457 -2.281 -6.837 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.021 -4.420 -5.084 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.371 -2.543 -5.811 1.00 0.00 C ATOM 143 CZ TYR A 11 3.154 -3.611 -4.934 1.00 0.00 C ATOM 144 OH TYR A 11 4.057 -3.870 -3.922 1.00 0.00 O ATOM 0 H TYR A 11 1.974 -2.179 -10.166 1.00 0.00 H new ATOM 0 HA TYR A 11 0.806 -4.699 -8.988 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.385 -1.736 -8.383 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.672 -3.003 -7.794 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.227 -4.778 -6.230 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.628 -1.456 -7.512 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.853 -5.246 -4.409 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.246 -1.920 -5.696 1.00 0.00 H new ATOM 0 HH TYR A 11 4.493 -4.732 -4.085 1.00 0.00 H new ATOM 154 N PRO A 12 -1.397 -4.350 -10.239 1.00 0.00 N ATOM 155 CA PRO A 12 -1.594 -5.172 -9.038 1.00 0.00 C ATOM 156 C PRO A 12 -0.862 -6.512 -9.169 1.00 0.00 C ATOM 157 O PRO A 12 -0.533 -6.950 -10.253 1.00 0.00 O ATOM 158 CB PRO A 12 -3.113 -5.368 -8.992 1.00 0.00 C ATOM 159 CG PRO A 12 -3.632 -5.144 -10.438 1.00 0.00 C ATOM 160 CD PRO A 12 -2.487 -4.474 -11.224 1.00 0.00 C ATOM 0 HA PRO A 12 -1.200 -4.713 -8.131 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.364 -6.369 -8.641 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.574 -4.662 -8.301 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.914 -6.091 -10.898 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.521 -4.513 -10.436 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.184 -5.078 -12.079 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.786 -3.500 -11.612 1.00 0.00 H new ATOM 168 N LYS A 13 -0.601 -7.161 -8.065 1.00 0.00 N ATOM 169 CA LYS A 13 0.116 -8.467 -8.114 1.00 0.00 C ATOM 170 C LYS A 13 -0.637 -9.494 -7.258 1.00 0.00 C ATOM 171 O LYS A 13 -1.092 -9.176 -6.177 1.00 0.00 O ATOM 172 CB LYS A 13 1.528 -8.277 -7.558 1.00 0.00 C ATOM 173 CG LYS A 13 2.106 -6.958 -8.075 1.00 0.00 C ATOM 174 CD LYS A 13 3.424 -6.659 -7.358 1.00 0.00 C ATOM 175 CE LYS A 13 4.381 -7.840 -7.533 1.00 0.00 C ATOM 176 NZ LYS A 13 4.800 -7.929 -8.961 1.00 0.00 N ATOM 0 H LYS A 13 -0.854 -6.841 -7.130 1.00 0.00 H new ATOM 0 HA LYS A 13 0.168 -8.824 -9.143 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.504 -8.274 -6.468 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.164 -9.109 -7.860 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.271 -7.019 -9.151 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.397 -6.148 -7.907 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.872 -5.751 -7.762 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.241 -6.480 -6.299 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.254 -7.713 -6.893 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.894 -8.766 -7.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.776 -8.284 -9.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.166 -8.579 -9.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.750 -6.986 -9.397 1.00 0.00 H new ATOM 190 N PRO A 14 -0.753 -10.701 -7.769 1.00 0.00 N ATOM 191 CA PRO A 14 -1.454 -11.795 -7.068 1.00 0.00 C ATOM 192 C PRO A 14 -0.546 -12.431 -6.015 1.00 0.00 C ATOM 193 O PRO A 14 -0.821 -13.494 -5.497 1.00 0.00 O ATOM 194 CB PRO A 14 -1.773 -12.788 -8.186 1.00 0.00 C ATOM 195 CG PRO A 14 -0.766 -12.501 -9.325 1.00 0.00 C ATOM 196 CD PRO A 14 -0.218 -11.083 -9.094 1.00 0.00 C ATOM 0 HA PRO A 14 -2.343 -11.460 -6.533 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.677 -13.815 -7.833 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.799 -12.665 -8.534 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.042 -13.232 -9.319 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.253 -12.573 -10.297 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.872 -11.071 -9.103 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.551 -10.395 -9.872 1.00 0.00 H new ATOM 204 N ALA A 15 0.532 -11.778 -5.697 1.00 0.00 N ATOM 205 CA ALA A 15 1.470 -12.321 -4.676 1.00 0.00 C ATOM 206 C ALA A 15 1.952 -11.176 -3.788 1.00 0.00 C ATOM 207 O ALA A 15 2.615 -10.262 -4.241 1.00 0.00 O ATOM 208 CB ALA A 15 2.667 -12.971 -5.368 1.00 0.00 C ATOM 0 H ALA A 15 0.808 -10.884 -6.103 1.00 0.00 H new ATOM 0 HA ALA A 15 0.960 -13.070 -4.070 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.351 -13.367 -4.617 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.321 -13.783 -6.007 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.185 -12.228 -5.974 1.00 0.00 H new ATOM 214 N CYS A 16 1.615 -11.209 -2.530 1.00 0.00 N ATOM 215 CA CYS A 16 2.043 -10.113 -1.617 1.00 0.00 C ATOM 216 C CYS A 16 3.278 -10.542 -0.830 1.00 0.00 C ATOM 217 O CYS A 16 3.377 -11.664 -0.374 1.00 0.00 O ATOM 218 CB CYS A 16 0.905 -9.794 -0.644 1.00 0.00 C ATOM 219 SG CYS A 16 -0.542 -9.262 -1.585 1.00 0.00 S ATOM 0 H CYS A 16 1.062 -11.947 -2.094 1.00 0.00 H new ATOM 0 HA CYS A 16 2.285 -9.228 -2.206 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.663 -10.673 -0.046 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.211 -9.011 0.050 1.00 0.00 H new ATOM 224 N THR A 17 4.215 -9.653 -0.651 1.00 0.00 N ATOM 225 CA THR A 17 5.431 -10.011 0.124 1.00 0.00 C ATOM 226 C THR A 17 4.985 -10.714 1.403 1.00 0.00 C ATOM 227 O THR A 17 3.813 -10.733 1.725 1.00 0.00 O ATOM 228 CB THR A 17 6.208 -8.740 0.478 1.00 0.00 C ATOM 229 OG1 THR A 17 5.334 -7.815 1.109 1.00 0.00 O ATOM 230 CG2 THR A 17 6.782 -8.116 -0.796 1.00 0.00 C ATOM 0 H THR A 17 4.190 -8.698 -1.007 1.00 0.00 H new ATOM 0 HA THR A 17 6.077 -10.665 -0.462 1.00 0.00 H new ATOM 0 HB THR A 17 7.025 -8.990 1.155 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.860 -7.162 1.617 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.334 -7.212 -0.541 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.452 -8.827 -1.279 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.968 -7.865 -1.476 1.00 0.00 H new ATOM 238 N LEU A 18 5.888 -11.297 2.139 1.00 0.00 N ATOM 239 CA LEU A 18 5.459 -11.985 3.383 1.00 0.00 C ATOM 240 C LEU A 18 5.947 -11.216 4.612 1.00 0.00 C ATOM 241 O LEU A 18 5.655 -11.580 5.733 1.00 0.00 O ATOM 242 CB LEU A 18 5.982 -13.430 3.421 1.00 0.00 C ATOM 243 CG LEU A 18 7.318 -13.577 2.674 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.104 -13.434 1.165 1.00 0.00 C ATOM 245 CD2 LEU A 18 8.330 -12.535 3.164 1.00 0.00 C ATOM 0 H LEU A 18 6.887 -11.327 1.937 1.00 0.00 H new ATOM 0 HA LEU A 18 4.369 -12.015 3.394 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.109 -13.743 4.457 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.242 -14.095 2.976 1.00 0.00 H new ATOM 0 HG LEU A 18 7.716 -14.570 2.880 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.059 -13.540 0.650 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.418 -14.207 0.820 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.683 -12.452 0.949 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.268 -12.656 2.623 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.936 -11.534 2.987 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.506 -12.673 4.231 1.00 0.00 H new ATOM 257 N GLU A 19 6.663 -10.145 4.418 1.00 0.00 N ATOM 258 CA GLU A 19 7.126 -9.358 5.582 1.00 0.00 C ATOM 259 C GLU A 19 5.937 -8.566 6.091 1.00 0.00 C ATOM 260 O GLU A 19 4.821 -8.765 5.656 1.00 0.00 O ATOM 261 CB GLU A 19 8.245 -8.404 5.153 1.00 0.00 C ATOM 262 CG GLU A 19 7.696 -7.368 4.168 1.00 0.00 C ATOM 263 CD GLU A 19 8.154 -7.718 2.750 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.971 -8.614 2.616 1.00 0.00 O ATOM 265 OE2 GLU A 19 7.679 -7.084 1.822 1.00 0.00 O ATOM 0 H GLU A 19 6.944 -9.785 3.506 1.00 0.00 H new ATOM 0 HA GLU A 19 7.517 -10.012 6.362 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.663 -7.903 6.026 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.056 -8.966 4.689 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.607 -7.347 4.215 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.046 -6.372 4.439 1.00 0.00 H new ATOM 272 N TYR A 20 6.150 -7.669 6.993 1.00 0.00 N ATOM 273 CA TYR A 20 4.996 -6.879 7.492 1.00 0.00 C ATOM 274 C TYR A 20 5.333 -5.398 7.539 1.00 0.00 C ATOM 275 O TYR A 20 6.292 -4.964 8.146 1.00 0.00 O ATOM 276 CB TYR A 20 4.568 -7.352 8.876 1.00 0.00 C ATOM 277 CG TYR A 20 3.244 -6.709 9.225 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.218 -6.655 8.270 1.00 0.00 C ATOM 279 CD2 TYR A 20 3.040 -6.164 10.498 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.993 -6.057 8.587 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.814 -5.566 10.817 1.00 0.00 C ATOM 282 CZ TYR A 20 0.791 -5.511 9.862 1.00 0.00 C ATOM 283 OH TYR A 20 -0.416 -4.922 10.176 1.00 0.00 O ATOM 0 H TYR A 20 7.056 -7.445 7.406 1.00 0.00 H new ATOM 0 HA TYR A 20 4.169 -7.031 6.798 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.475 -8.438 8.891 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.323 -7.086 9.616 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.374 -7.076 7.288 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.828 -6.205 11.235 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.204 -6.016 7.850 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.658 -5.147 11.800 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.963 -5.552 10.690 1.00 0.00 H new ATOM 293 N ARG A 21 4.513 -4.633 6.899 1.00 0.00 N ATOM 294 CA ARG A 21 4.687 -3.158 6.858 1.00 0.00 C ATOM 295 C ARG A 21 3.342 -2.569 6.452 1.00 0.00 C ATOM 296 O ARG A 21 3.124 -2.268 5.296 1.00 0.00 O ATOM 297 CB ARG A 21 5.754 -2.787 5.828 1.00 0.00 C ATOM 298 CG ARG A 21 7.058 -3.513 6.164 1.00 0.00 C ATOM 299 CD ARG A 21 8.187 -2.967 5.290 1.00 0.00 C ATOM 300 NE ARG A 21 9.485 -3.537 5.749 1.00 0.00 N ATOM 301 CZ ARG A 21 10.558 -2.796 5.749 1.00 0.00 C ATOM 302 NH1 ARG A 21 11.067 -2.386 4.620 1.00 0.00 N ATOM 303 NH2 ARG A 21 11.124 -2.464 6.878 1.00 0.00 N ATOM 0 H ARG A 21 3.701 -4.975 6.384 1.00 0.00 H new ATOM 0 HA ARG A 21 5.007 -2.773 7.826 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.420 -3.061 4.827 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.915 -1.709 5.827 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.301 -3.376 7.218 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.943 -4.584 6.000 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.012 -3.226 4.246 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.214 -1.879 5.348 1.00 0.00 H new ATOM 0 HE ARG A 21 9.534 -4.506 6.063 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.626 -2.645 3.738 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.906 -1.806 4.620 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.727 -2.784 7.761 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.963 -1.884 6.877 1.00 0.00 H new ATOM 317 N PRO A 22 2.465 -2.459 7.412 1.00 0.00 N ATOM 318 CA PRO A 22 1.097 -1.967 7.181 1.00 0.00 C ATOM 319 C PRO A 22 1.080 -0.510 6.752 1.00 0.00 C ATOM 320 O PRO A 22 1.572 0.347 7.443 1.00 0.00 O ATOM 321 CB PRO A 22 0.402 -2.167 8.537 1.00 0.00 C ATOM 322 CG PRO A 22 1.527 -2.274 9.588 1.00 0.00 C ATOM 323 CD PRO A 22 2.770 -2.770 8.826 1.00 0.00 C ATOM 0 HA PRO A 22 0.598 -2.497 6.370 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.261 -1.332 8.761 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.211 -3.068 8.531 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.716 -1.309 10.058 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.254 -2.967 10.383 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.674 -2.262 9.161 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.931 -3.838 8.975 1.00 0.00 H new ATOM 331 N LEU A 23 0.509 -0.219 5.613 1.00 0.00 N ATOM 332 CA LEU A 23 0.456 1.190 5.170 1.00 0.00 C ATOM 333 C LEU A 23 -0.982 1.680 5.281 1.00 0.00 C ATOM 334 O LEU A 23 -1.916 0.991 4.913 1.00 0.00 O ATOM 335 CB LEU A 23 0.945 1.282 3.733 1.00 0.00 C ATOM 336 CG LEU A 23 2.185 0.405 3.589 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.958 -0.617 2.484 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.387 1.276 3.243 1.00 0.00 C ATOM 0 H LEU A 23 0.082 -0.895 4.980 1.00 0.00 H new ATOM 0 HA LEU A 23 1.096 1.813 5.795 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.166 0.953 3.046 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.180 2.315 3.478 1.00 0.00 H new ATOM 0 HG LEU A 23 2.375 -0.115 4.528 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.844 -1.244 2.381 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.100 -1.240 2.735 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.768 -0.100 1.544 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.273 0.649 3.140 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.200 1.797 2.304 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.549 2.005 4.037 1.00 0.00 H new ATOM 350 N CYS A 24 -1.168 2.855 5.801 1.00 0.00 N ATOM 351 CA CYS A 24 -2.544 3.393 5.956 1.00 0.00 C ATOM 352 C CYS A 24 -2.968 4.067 4.648 1.00 0.00 C ATOM 353 O CYS A 24 -2.154 4.375 3.808 1.00 0.00 O ATOM 354 CB CYS A 24 -2.559 4.407 7.110 1.00 0.00 C ATOM 355 SG CYS A 24 -4.052 5.433 7.043 1.00 0.00 S ATOM 0 H CYS A 24 -0.423 3.470 6.128 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.242 2.587 6.182 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.516 3.881 8.064 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.674 5.041 7.055 1.00 0.00 H new ATOM 360 N GLY A 25 -4.241 4.276 4.477 1.00 0.00 N ATOM 361 CA GLY A 25 -4.766 4.919 3.235 1.00 0.00 C ATOM 362 C GLY A 25 -5.525 6.194 3.601 1.00 0.00 C ATOM 363 O GLY A 25 -5.916 6.388 4.733 1.00 0.00 O ATOM 0 H GLY A 25 -4.957 4.024 5.158 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.944 5.154 2.559 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.425 4.230 2.707 1.00 0.00 H new ATOM 367 N SER A 26 -5.731 7.069 2.654 1.00 0.00 N ATOM 368 CA SER A 26 -6.462 8.333 2.963 1.00 0.00 C ATOM 369 C SER A 26 -7.927 8.006 3.252 1.00 0.00 C ATOM 370 O SER A 26 -8.636 8.777 3.864 1.00 0.00 O ATOM 371 CB SER A 26 -6.366 9.301 1.780 1.00 0.00 C ATOM 372 OG SER A 26 -5.868 8.614 0.648 1.00 0.00 O ATOM 0 H SER A 26 -5.427 6.965 1.686 1.00 0.00 H new ATOM 0 HA SER A 26 -6.014 8.807 3.836 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.347 9.722 1.561 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.710 10.135 2.031 1.00 0.00 H new ATOM 0 HG SER A 26 -5.501 9.260 0.009 1.00 0.00 H new ATOM 378 N ASP A 27 -8.381 6.857 2.828 1.00 0.00 N ATOM 379 CA ASP A 27 -9.795 6.476 3.096 1.00 0.00 C ATOM 380 C ASP A 27 -9.919 6.001 4.547 1.00 0.00 C ATOM 381 O ASP A 27 -10.984 5.641 5.004 1.00 0.00 O ATOM 382 CB ASP A 27 -10.209 5.347 2.150 1.00 0.00 C ATOM 383 CG ASP A 27 -9.464 4.066 2.527 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.461 4.168 3.213 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.910 3.004 2.122 1.00 0.00 O ATOM 0 H ASP A 27 -7.835 6.169 2.310 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.445 7.336 2.934 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.285 5.185 2.209 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.984 5.621 1.119 1.00 0.00 H new ATOM 390 N ASN A 28 -8.829 6.003 5.272 1.00 0.00 N ATOM 391 CA ASN A 28 -8.862 5.559 6.695 1.00 0.00 C ATOM 392 C ASN A 28 -8.854 4.031 6.760 1.00 0.00 C ATOM 393 O ASN A 28 -9.573 3.429 7.533 1.00 0.00 O ATOM 394 CB ASN A 28 -10.121 6.096 7.377 1.00 0.00 C ATOM 395 CG ASN A 28 -10.356 7.551 6.960 1.00 0.00 C ATOM 396 OD1 ASN A 28 -9.616 8.099 6.168 1.00 0.00 O ATOM 397 ND2 ASN A 28 -11.366 8.204 7.467 1.00 0.00 N ATOM 0 H ASN A 28 -7.912 6.296 4.935 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.983 5.946 7.210 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.982 5.486 7.104 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.015 6.031 8.460 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.533 9.174 7.198 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.988 7.745 8.132 1.00 0.00 H new ATOM 404 N LYS A 29 -8.047 3.398 5.953 1.00 0.00 N ATOM 405 CA LYS A 29 -7.989 1.918 5.962 1.00 0.00 C ATOM 406 C LYS A 29 -6.526 1.466 5.959 1.00 0.00 C ATOM 407 O LYS A 29 -5.695 2.026 5.272 1.00 0.00 O ATOM 408 CB LYS A 29 -8.695 1.389 4.715 1.00 0.00 C ATOM 409 CG LYS A 29 -8.378 -0.090 4.541 1.00 0.00 C ATOM 410 CD LYS A 29 -9.674 -0.899 4.587 1.00 0.00 C ATOM 411 CE LYS A 29 -10.375 -0.655 5.925 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.823 -0.391 5.688 1.00 0.00 N ATOM 0 H LYS A 29 -7.423 3.850 5.285 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.481 1.531 6.854 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.772 1.533 4.805 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.371 1.947 3.836 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.868 -0.254 3.592 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.701 -0.423 5.328 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.326 -0.609 3.763 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.458 -1.960 4.465 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.254 -1.522 6.574 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.919 0.192 6.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.299 -0.225 6.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.928 0.449 5.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.253 -1.212 5.217 1.00 0.00 H new ATOM 426 N THR A 30 -6.206 0.453 6.717 1.00 0.00 N ATOM 427 CA THR A 30 -4.799 -0.038 6.750 1.00 0.00 C ATOM 428 C THR A 30 -4.634 -1.148 5.710 1.00 0.00 C ATOM 429 O THR A 30 -5.597 -1.697 5.214 1.00 0.00 O ATOM 430 CB THR A 30 -4.482 -0.598 8.144 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.308 0.477 9.055 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.198 -1.438 8.091 1.00 0.00 C ATOM 0 H THR A 30 -6.858 -0.056 7.315 1.00 0.00 H new ATOM 0 HA THR A 30 -4.119 0.784 6.527 1.00 0.00 H new ATOM 0 HB THR A 30 -5.308 -1.229 8.474 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.266 0.127 9.970 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.980 -1.832 9.084 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.333 -2.265 7.394 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.369 -0.814 7.758 1.00 0.00 H new ATOM 440 N TYR A 31 -3.421 -1.497 5.401 1.00 0.00 N ATOM 441 CA TYR A 31 -3.180 -2.584 4.420 1.00 0.00 C ATOM 442 C TYR A 31 -2.047 -3.453 4.953 1.00 0.00 C ATOM 443 O TYR A 31 -0.985 -2.961 5.260 1.00 0.00 O ATOM 444 CB TYR A 31 -2.823 -2.003 3.046 1.00 0.00 C ATOM 445 CG TYR A 31 -4.086 -1.503 2.388 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.556 -0.212 2.662 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.797 -2.336 1.514 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.736 0.245 2.062 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.975 -1.877 0.913 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.444 -0.586 1.188 1.00 0.00 C ATOM 451 OH TYR A 31 -7.610 -0.135 0.602 1.00 0.00 O ATOM 0 H TYR A 31 -2.579 -1.072 5.789 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.081 -3.183 4.293 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.106 -1.189 3.155 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.350 -2.764 2.426 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.009 0.431 3.336 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.436 -3.332 1.304 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.099 1.240 2.274 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.522 -2.518 0.238 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.976 -0.835 0.022 1.00 0.00 H new ATOM 461 N GLY A 32 -2.292 -4.734 5.103 1.00 0.00 N ATOM 462 CA GLY A 32 -1.258 -5.655 5.665 1.00 0.00 C ATOM 463 C GLY A 32 0.150 -5.174 5.315 1.00 0.00 C ATOM 464 O GLY A 32 0.985 -4.997 6.180 1.00 0.00 O ATOM 0 H GLY A 32 -3.174 -5.183 4.857 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.368 -5.714 6.748 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.410 -6.661 5.274 1.00 0.00 H new ATOM 468 N ASN A 33 0.426 -4.951 4.060 1.00 0.00 N ATOM 469 CA ASN A 33 1.786 -4.472 3.692 1.00 0.00 C ATOM 470 C ASN A 33 1.754 -3.757 2.344 1.00 0.00 C ATOM 471 O ASN A 33 0.708 -3.419 1.831 1.00 0.00 O ATOM 472 CB ASN A 33 2.772 -5.646 3.643 1.00 0.00 C ATOM 473 CG ASN A 33 2.275 -6.724 2.680 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.209 -6.608 2.113 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.018 -7.781 2.473 1.00 0.00 N ATOM 0 H ASN A 33 -0.222 -5.078 3.283 1.00 0.00 H new ATOM 0 HA ASN A 33 2.119 -3.767 4.453 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.753 -5.292 3.326 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.893 -6.069 4.640 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.701 -8.510 1.834 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.914 -7.876 2.951 1.00 0.00 H new ATOM 482 N LYS A 34 2.901 -3.495 1.789 1.00 0.00 N ATOM 483 CA LYS A 34 2.969 -2.766 0.491 1.00 0.00 C ATOM 484 C LYS A 34 2.097 -3.438 -0.572 1.00 0.00 C ATOM 485 O LYS A 34 1.490 -2.771 -1.375 1.00 0.00 O ATOM 486 CB LYS A 34 4.420 -2.726 0.014 1.00 0.00 C ATOM 487 CG LYS A 34 5.091 -4.072 0.305 1.00 0.00 C ATOM 488 CD LYS A 34 6.293 -4.255 -0.625 1.00 0.00 C ATOM 489 CE LYS A 34 5.818 -4.292 -2.079 1.00 0.00 C ATOM 490 NZ LYS A 34 6.945 -4.713 -2.958 1.00 0.00 N ATOM 0 H LYS A 34 3.805 -3.757 2.182 1.00 0.00 H new ATOM 0 HA LYS A 34 2.594 -1.754 0.643 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.457 -2.513 -1.054 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.958 -1.923 0.518 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.413 -4.112 1.345 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.379 -4.884 0.160 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.002 -3.439 -0.484 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.818 -5.178 -0.380 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.983 -4.985 -2.183 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.456 -3.309 -2.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.623 -4.739 -3.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.729 -4.035 -2.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.271 -5.659 -2.675 1.00 0.00 H new ATOM 504 N CYS A 35 2.036 -4.737 -0.608 1.00 0.00 N ATOM 505 CA CYS A 35 1.199 -5.397 -1.643 1.00 0.00 C ATOM 506 C CYS A 35 -0.267 -5.020 -1.446 1.00 0.00 C ATOM 507 O CYS A 35 -0.889 -4.448 -2.312 1.00 0.00 O ATOM 508 CB CYS A 35 1.335 -6.912 -1.529 1.00 0.00 C ATOM 509 SG CYS A 35 0.158 -7.703 -2.655 1.00 0.00 S ATOM 0 H CYS A 35 2.525 -5.366 0.029 1.00 0.00 H new ATOM 0 HA CYS A 35 1.535 -5.067 -2.626 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.352 -7.217 -1.774 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.145 -7.230 -0.504 1.00 0.00 H new ATOM 514 N ASN A 36 -0.825 -5.358 -0.319 1.00 0.00 N ATOM 515 CA ASN A 36 -2.262 -5.043 -0.062 1.00 0.00 C ATOM 516 C ASN A 36 -2.530 -3.541 -0.229 1.00 0.00 C ATOM 517 O ASN A 36 -3.611 -3.140 -0.613 1.00 0.00 O ATOM 518 CB ASN A 36 -2.623 -5.469 1.362 1.00 0.00 C ATOM 519 CG ASN A 36 -2.690 -6.996 1.434 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.758 -7.572 1.383 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.584 -7.678 1.553 1.00 0.00 N ATOM 0 H ASN A 36 -0.347 -5.842 0.441 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.874 -5.585 -0.783 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.880 -5.093 2.065 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.582 -5.038 1.650 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.616 -8.696 1.603 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.688 -7.193 1.596 1.00 0.00 H new ATOM 528 N PHE A 37 -1.570 -2.704 0.060 1.00 0.00 N ATOM 529 CA PHE A 37 -1.800 -1.233 -0.081 1.00 0.00 C ATOM 530 C PHE A 37 -1.817 -0.858 -1.547 1.00 0.00 C ATOM 531 O PHE A 37 -2.645 -0.101 -2.018 1.00 0.00 O ATOM 532 CB PHE A 37 -0.680 -0.459 0.620 1.00 0.00 C ATOM 533 CG PHE A 37 -1.016 0.998 0.581 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.046 1.530 1.349 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.289 1.805 -0.281 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.349 2.898 1.254 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.577 3.169 -0.380 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.611 3.717 0.389 1.00 0.00 C ATOM 0 H PHE A 37 -0.641 -2.971 0.386 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.757 -0.981 0.375 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.574 -0.796 1.651 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.274 -0.641 0.125 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.610 0.894 2.015 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.503 1.378 -0.878 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.149 3.318 1.846 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.005 3.797 -1.046 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.840 4.770 0.315 1.00 0.00 H new ATOM 548 N CYS A 38 -0.894 -1.390 -2.252 1.00 0.00 N ATOM 549 CA CYS A 38 -0.787 -1.105 -3.708 1.00 0.00 C ATOM 550 C CYS A 38 -1.999 -1.683 -4.428 1.00 0.00 C ATOM 551 O CYS A 38 -2.437 -1.161 -5.426 1.00 0.00 O ATOM 552 CB CYS A 38 0.487 -1.736 -4.272 1.00 0.00 C ATOM 553 SG CYS A 38 1.933 -0.791 -3.728 1.00 0.00 S ATOM 0 H CYS A 38 -0.186 -2.027 -1.887 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.749 -0.026 -3.859 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.570 -2.770 -3.938 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.443 -1.756 -5.361 1.00 0.00 H new ATOM 558 N ASN A 39 -2.558 -2.747 -3.927 1.00 0.00 N ATOM 559 CA ASN A 39 -3.745 -3.333 -4.584 1.00 0.00 C ATOM 560 C ASN A 39 -4.908 -2.364 -4.412 1.00 0.00 C ATOM 561 O ASN A 39 -5.830 -2.332 -5.200 1.00 0.00 O ATOM 562 CB ASN A 39 -4.066 -4.673 -3.929 1.00 0.00 C ATOM 563 CG ASN A 39 -3.361 -5.784 -4.696 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.585 -5.960 -5.877 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.512 -6.543 -4.073 1.00 0.00 N ATOM 0 H ASN A 39 -2.240 -3.233 -3.089 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.562 -3.499 -5.646 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.742 -4.670 -2.888 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.143 -4.842 -3.927 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.031 -7.289 -4.575 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.326 -6.393 -3.081 1.00 0.00 H new ATOM 572 N ALA A 40 -4.849 -1.552 -3.394 1.00 0.00 N ATOM 573 CA ALA A 40 -5.926 -0.554 -3.173 1.00 0.00 C ATOM 574 C ALA A 40 -5.637 0.654 -4.063 1.00 0.00 C ATOM 575 O ALA A 40 -6.526 1.378 -4.463 1.00 0.00 O ATOM 576 CB ALA A 40 -5.933 -0.127 -1.705 1.00 0.00 C ATOM 0 H ALA A 40 -4.098 -1.538 -2.704 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.899 -0.979 -3.418 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.724 0.606 -1.543 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.110 -0.998 -1.074 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.970 0.316 -1.450 1.00 0.00 H new ATOM 582 N VAL A 41 -4.388 0.860 -4.383 1.00 0.00 N ATOM 583 CA VAL A 41 -4.006 2.002 -5.259 1.00 0.00 C ATOM 584 C VAL A 41 -4.276 1.621 -6.716 1.00 0.00 C ATOM 585 O VAL A 41 -4.506 2.460 -7.561 1.00 0.00 O ATOM 586 CB VAL A 41 -2.515 2.294 -5.083 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.104 3.445 -6.001 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.236 2.673 -3.626 1.00 0.00 C ATOM 0 H VAL A 41 -3.609 0.280 -4.071 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.586 2.885 -4.992 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.940 1.405 -5.342 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.041 3.651 -5.873 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.298 3.171 -7.038 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.679 4.336 -5.747 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.173 2.881 -3.501 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.813 3.560 -3.364 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.523 1.848 -2.974 1.00 0.00 H new ATOM 598 N VAL A 42 -4.244 0.351 -7.006 1.00 0.00 N ATOM 599 CA VAL A 42 -4.495 -0.113 -8.401 1.00 0.00 C ATOM 600 C VAL A 42 -5.983 -0.387 -8.582 1.00 0.00 C ATOM 601 O VAL A 42 -6.498 -0.396 -9.683 1.00 0.00 O ATOM 602 CB VAL A 42 -3.699 -1.394 -8.659 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.212 -1.112 -8.481 1.00 0.00 C ATOM 604 CG2 VAL A 42 -4.121 -2.475 -7.666 1.00 0.00 C ATOM 0 H VAL A 42 -4.054 -0.391 -6.333 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.181 0.656 -9.107 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.894 -1.736 -9.676 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.644 -2.024 -8.665 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.901 -0.342 -9.187 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.026 -0.768 -7.464 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.551 -3.385 -7.854 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.929 -2.131 -6.650 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -5.185 -2.682 -7.784 1.00 0.00 H new ATOM 614 N GLU A 43 -6.678 -0.598 -7.506 1.00 0.00 N ATOM 615 CA GLU A 43 -8.137 -0.856 -7.601 1.00 0.00 C ATOM 616 C GLU A 43 -8.869 0.475 -7.507 1.00 0.00 C ATOM 617 O GLU A 43 -9.925 0.665 -8.079 1.00 0.00 O ATOM 618 CB GLU A 43 -8.600 -1.755 -6.450 1.00 0.00 C ATOM 619 CG GLU A 43 -8.123 -1.219 -5.121 1.00 0.00 C ATOM 620 CD GLU A 43 -9.279 -0.507 -4.417 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.797 0.441 -4.983 1.00 0.00 O ATOM 622 OE2 GLU A 43 -9.627 -0.922 -3.324 1.00 0.00 O ATOM 0 H GLU A 43 -6.297 -0.603 -6.560 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.352 -1.354 -8.547 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.688 -1.821 -6.450 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.219 -2.766 -6.597 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.751 -2.034 -4.500 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.293 -0.528 -5.271 1.00 0.00 H new ATOM 629 N SER A 44 -8.313 1.400 -6.778 1.00 0.00 N ATOM 630 CA SER A 44 -8.969 2.724 -6.630 1.00 0.00 C ATOM 631 C SER A 44 -8.511 3.656 -7.753 1.00 0.00 C ATOM 632 O SER A 44 -8.562 4.861 -7.624 1.00 0.00 O ATOM 633 CB SER A 44 -8.591 3.335 -5.279 1.00 0.00 C ATOM 634 OG SER A 44 -7.195 3.597 -5.255 1.00 0.00 O ATOM 0 H SER A 44 -7.430 1.295 -6.278 1.00 0.00 H new ATOM 0 HA SER A 44 -10.050 2.596 -6.684 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.148 4.257 -5.116 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.858 2.654 -4.471 1.00 0.00 H new ATOM 0 HG SER A 44 -6.759 2.991 -4.620 1.00 0.00 H new ATOM 640 N ASN A 45 -8.061 3.107 -8.852 1.00 0.00 N ATOM 641 CA ASN A 45 -7.596 3.956 -9.980 1.00 0.00 C ATOM 642 C ASN A 45 -6.359 4.744 -9.544 1.00 0.00 C ATOM 643 O ASN A 45 -5.913 5.651 -10.220 1.00 0.00 O ATOM 644 CB ASN A 45 -8.711 4.914 -10.396 1.00 0.00 C ATOM 645 CG ASN A 45 -9.777 4.147 -11.178 1.00 0.00 C ATOM 646 OD1 ASN A 45 -10.601 3.468 -10.598 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.796 4.224 -12.480 1.00 0.00 N ATOM 0 H ASN A 45 -7.997 2.102 -9.013 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.338 3.326 -10.831 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.154 5.377 -9.515 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.304 5.719 -11.008 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.502 3.714 -13.011 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.105 4.794 -12.967 1.00 0.00 H new ATOM 654 N GLY A 46 -5.797 4.393 -8.421 1.00 0.00 N ATOM 655 CA GLY A 46 -4.583 5.102 -7.928 1.00 0.00 C ATOM 656 C GLY A 46 -4.983 6.436 -7.303 1.00 0.00 C ATOM 657 O GLY A 46 -4.187 7.347 -7.193 1.00 0.00 O ATOM 0 H GLY A 46 -6.129 3.640 -7.819 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.064 4.486 -7.193 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.888 5.269 -8.751 1.00 0.00 H new ATOM 661 N THR A 47 -6.210 6.554 -6.881 1.00 0.00 N ATOM 662 CA THR A 47 -6.663 7.822 -6.250 1.00 0.00 C ATOM 663 C THR A 47 -6.490 7.716 -4.733 1.00 0.00 C ATOM 664 O THR A 47 -6.693 8.667 -4.006 1.00 0.00 O ATOM 665 CB THR A 47 -8.136 8.061 -6.586 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.937 7.098 -5.917 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.334 7.936 -8.097 1.00 0.00 C ATOM 0 H THR A 47 -6.920 5.825 -6.946 1.00 0.00 H new ATOM 0 HA THR A 47 -6.070 8.655 -6.628 1.00 0.00 H new ATOM 0 HB THR A 47 -8.430 9.059 -6.262 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.905 6.249 -6.406 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.383 8.105 -8.342 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.718 8.676 -8.607 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.043 6.937 -8.421 1.00 0.00 H new ATOM 675 N LEU A 48 -6.104 6.563 -4.252 1.00 0.00 N ATOM 676 CA LEU A 48 -5.906 6.387 -2.797 1.00 0.00 C ATOM 677 C LEU A 48 -4.554 6.993 -2.419 1.00 0.00 C ATOM 678 O LEU A 48 -3.673 7.133 -3.244 1.00 0.00 O ATOM 679 CB LEU A 48 -5.940 4.879 -2.494 1.00 0.00 C ATOM 680 CG LEU A 48 -4.956 4.507 -1.378 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.495 5.007 -0.043 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.801 2.989 -1.342 1.00 0.00 C ATOM 0 H LEU A 48 -5.918 5.734 -4.816 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.685 6.884 -2.220 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.949 4.588 -2.202 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.696 4.320 -3.397 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.986 4.967 -1.565 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.798 4.744 0.752 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.611 6.090 -0.080 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.462 4.545 0.155 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.103 2.713 -0.552 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.770 2.529 -1.147 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.419 2.639 -2.301 1.00 0.00 H new ATOM 694 N THR A 49 -4.380 7.345 -1.180 1.00 0.00 N ATOM 695 CA THR A 49 -3.089 7.930 -0.761 1.00 0.00 C ATOM 696 C THR A 49 -2.790 7.577 0.681 1.00 0.00 C ATOM 697 O THR A 49 -3.563 7.826 1.583 1.00 0.00 O ATOM 698 CB THR A 49 -3.131 9.438 -0.885 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.099 9.969 0.008 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.489 9.804 -2.311 1.00 0.00 C ATOM 0 H THR A 49 -5.078 7.252 -0.442 1.00 0.00 H new ATOM 0 HA THR A 49 -2.312 7.524 -1.409 1.00 0.00 H new ATOM 0 HB THR A 49 -2.156 9.855 -0.633 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.227 9.350 0.757 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.522 10.889 -2.411 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.738 9.400 -2.990 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.465 9.387 -2.560 1.00 0.00 H new ATOM 708 N LEU A 50 -1.652 7.023 0.893 1.00 0.00 N ATOM 709 CA LEU A 50 -1.232 6.656 2.253 1.00 0.00 C ATOM 710 C LEU A 50 -1.024 7.940 3.058 1.00 0.00 C ATOM 711 O LEU A 50 -0.661 8.967 2.520 1.00 0.00 O ATOM 712 CB LEU A 50 0.077 5.872 2.128 1.00 0.00 C ATOM 713 CG LEU A 50 0.814 5.819 3.457 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.379 4.571 4.211 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.316 5.754 3.185 1.00 0.00 C ATOM 0 H LEU A 50 -0.975 6.802 0.163 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.978 6.046 2.762 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.134 4.859 1.785 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.713 6.338 1.375 1.00 0.00 H new ATOM 0 HG LEU A 50 0.587 6.704 4.052 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.902 4.522 5.166 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.696 4.608 4.387 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.620 3.687 3.621 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.856 5.716 4.131 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.542 4.861 2.602 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.623 6.639 2.628 1.00 0.00 H new ATOM 727 N SER A 51 -1.234 7.887 4.342 1.00 0.00 N ATOM 728 CA SER A 51 -1.028 9.101 5.178 1.00 0.00 C ATOM 729 C SER A 51 0.232 8.883 6.006 1.00 0.00 C ATOM 730 O SER A 51 0.863 9.812 6.472 1.00 0.00 O ATOM 731 CB SER A 51 -2.217 9.313 6.126 1.00 0.00 C ATOM 732 OG SER A 51 -2.512 10.700 6.211 1.00 0.00 O ATOM 0 H SER A 51 -1.539 7.056 4.849 1.00 0.00 H new ATOM 0 HA SER A 51 -0.936 9.978 4.537 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.087 8.767 5.763 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.983 8.919 7.115 1.00 0.00 H new ATOM 0 HG SER A 51 -3.272 10.836 6.815 1.00 0.00 H new ATOM 738 N HIS A 52 0.588 7.645 6.196 1.00 0.00 N ATOM 739 CA HIS A 52 1.792 7.313 6.996 1.00 0.00 C ATOM 740 C HIS A 52 1.995 5.803 6.947 1.00 0.00 C ATOM 741 O HIS A 52 1.093 5.061 6.616 1.00 0.00 O ATOM 742 CB HIS A 52 1.548 7.715 8.443 1.00 0.00 C ATOM 743 CG HIS A 52 0.392 6.906 8.954 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.423 6.257 10.177 1.00 0.00 N ATOM 745 CD2 HIS A 52 -0.820 6.586 8.389 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.735 5.584 10.304 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.528 5.755 9.246 1.00 0.00 N ATOM 0 H HIS A 52 0.086 6.839 5.824 1.00 0.00 H new ATOM 0 HA HIS A 52 2.664 7.835 6.602 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.438 7.533 9.046 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.329 8.781 8.512 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.168 6.929 7.426 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -0.991 4.978 11.160 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.457 5.360 9.098 1.00 0.00 H new ATOM 755 N PHE A 53 3.151 5.336 7.293 1.00 0.00 N ATOM 756 CA PHE A 53 3.372 3.869 7.279 1.00 0.00 C ATOM 757 C PHE A 53 2.742 3.258 8.529 1.00 0.00 C ATOM 758 O PHE A 53 2.183 3.948 9.356 1.00 0.00 O ATOM 759 CB PHE A 53 4.868 3.572 7.244 1.00 0.00 C ATOM 760 CG PHE A 53 5.384 3.875 5.861 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.464 5.203 5.432 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.773 2.835 5.007 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.932 5.495 4.149 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.243 3.128 3.722 1.00 0.00 C ATOM 765 CZ PHE A 53 6.323 4.458 3.292 1.00 0.00 C ATOM 0 H PHE A 53 3.950 5.899 7.584 1.00 0.00 H new ATOM 0 HA PHE A 53 2.910 3.435 6.392 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.392 4.177 7.984 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.053 2.528 7.497 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.164 6.003 6.093 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.710 1.809 5.340 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.993 6.521 3.817 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.544 2.328 3.062 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.686 4.684 2.300 1.00 0.00 H new ATOM 775 N GLY A 54 2.818 1.967 8.665 1.00 0.00 N ATOM 776 CA GLY A 54 2.212 1.304 9.853 1.00 0.00 C ATOM 777 C GLY A 54 0.688 1.247 9.690 1.00 0.00 C ATOM 778 O GLY A 54 0.146 1.593 8.660 1.00 0.00 O ATOM 0 H GLY A 54 3.275 1.339 8.004 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.614 0.297 9.964 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.471 1.852 10.759 1.00 0.00 H new ATOM 782 N LYS A 55 -0.008 0.838 10.711 1.00 0.00 N ATOM 783 CA LYS A 55 -1.499 0.780 10.618 1.00 0.00 C ATOM 784 C LYS A 55 -2.090 2.112 11.083 1.00 0.00 C ATOM 785 O LYS A 55 -1.736 2.631 12.123 1.00 0.00 O ATOM 786 CB LYS A 55 -2.068 -0.354 11.492 1.00 0.00 C ATOM 787 CG LYS A 55 -0.950 -1.060 12.267 1.00 0.00 C ATOM 788 CD LYS A 55 -1.554 -2.168 13.131 1.00 0.00 C ATOM 789 CE LYS A 55 -1.519 -3.491 12.364 1.00 0.00 C ATOM 790 NZ LYS A 55 -2.360 -4.498 13.072 1.00 0.00 N ATOM 0 H LYS A 55 0.385 0.542 11.604 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.768 0.587 9.579 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.800 0.052 12.190 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.592 -1.075 10.864 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.221 -1.480 11.574 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.418 -0.344 12.893 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.997 -2.261 14.063 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.581 -1.917 13.397 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.886 -3.345 11.348 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.493 -3.850 12.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -2.337 -5.398 12.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.991 -4.645 14.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.340 -4.155 13.127 1.00 0.00 H new ATOM 804 N CYS A 56 -2.990 2.672 10.320 1.00 0.00 N ATOM 805 CA CYS A 56 -3.604 3.969 10.720 1.00 0.00 C ATOM 806 C CYS A 56 -4.137 3.864 12.151 1.00 0.00 C ATOM 807 O CYS A 56 -5.311 3.567 12.304 1.00 0.00 O ATOM 808 CB CYS A 56 -4.753 4.306 9.769 1.00 0.00 C ATOM 809 SG CYS A 56 -4.427 5.899 8.974 1.00 0.00 S ATOM 810 OXT CYS A 56 -3.362 4.083 13.068 1.00 0.00 O ATOM 0 H CYS A 56 -3.326 2.287 9.437 1.00 0.00 H new ATOM 0 HA CYS A 56 -2.851 4.756 10.671 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.857 3.525 9.015 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.694 4.347 10.318 1.00 0.00 H new