USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=15 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 -120:sc= 0.0742 USER MOD Set 1.2: A 33 ASN : amide:sc= -1.15 K(o=-1.2,f=-9.3!) USER MOD Set 1.3: A 36 ASN : amide:sc= -0.122 X(o=-1.2,f=-1.2) USER MOD Set 2.1: A 26 SER OG : rot 101:sc= -5.66! USER MOD Set 2.2: A 49 THR OG1 : rot -56:sc= 1.36 USER MOD Set 3.1: A 11 TYR OH : rot 180:sc= 0.237 USER MOD Set 3.2: A 13 LYS NZ :NH3+ 146:sc= 0.108 (180deg=0) USER MOD Set 3.3: A 34 LYS NZ :NH3+ -114:sc= 0.249 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.0138 USER MOD Single : A 28 ASN : amide:sc= -3.7! C(o=-3.7!,f=-4.4!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 10:sc= 1.36 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -2.61! C(o=-2.6!,f=-5.8!) USER MOD Single : A 44 SER OG : rot -49:sc= 0.279 USER MOD Single : A 45 ASN :FLIP amide:sc= -0.17 F(o=-0.67,f=-0.17) USER MOD Single : A 47 THR OG1 : rot -33:sc= 0.222 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -10.4! C(o=-10!,f=-13!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 3.924 5.206 -1.612 1.00 0.00 N ATOM 70 CA VAL A 6 4.780 4.110 -2.148 1.00 0.00 C ATOM 71 C VAL A 6 4.447 3.862 -3.623 1.00 0.00 C ATOM 72 O VAL A 6 3.372 4.182 -4.089 1.00 0.00 O ATOM 73 CB VAL A 6 4.527 2.833 -1.346 1.00 0.00 C ATOM 74 CG1 VAL A 6 5.263 1.664 -2.001 1.00 0.00 C ATOM 75 CG2 VAL A 6 5.039 3.022 0.083 1.00 0.00 C ATOM 0 HA VAL A 6 5.828 4.397 -2.062 1.00 0.00 H new ATOM 0 HB VAL A 6 3.458 2.622 -1.326 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.082 0.754 -1.429 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.900 1.530 -3.020 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.333 1.873 -2.022 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.860 2.113 0.657 1.00 0.00 H new ATOM 0 HG22 VAL A 6 6.108 3.233 0.062 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.514 3.855 0.550 1.00 0.00 H new ATOM 85 N ASP A 7 5.361 3.288 -4.360 1.00 0.00 N ATOM 86 CA ASP A 7 5.097 3.014 -5.803 1.00 0.00 C ATOM 87 C ASP A 7 4.208 1.775 -5.928 1.00 0.00 C ATOM 88 O ASP A 7 4.395 0.795 -5.233 1.00 0.00 O ATOM 89 CB ASP A 7 6.422 2.763 -6.527 1.00 0.00 C ATOM 90 CG ASP A 7 6.174 2.705 -8.037 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.394 1.865 -8.458 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.769 3.499 -8.746 1.00 0.00 O ATOM 0 H ASP A 7 6.279 2.997 -4.025 1.00 0.00 H new ATOM 0 HA ASP A 7 4.596 3.872 -6.251 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.132 3.556 -6.294 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.865 1.828 -6.184 1.00 0.00 H new ATOM 97 N CYS A 8 3.238 1.810 -6.800 1.00 0.00 N ATOM 98 CA CYS A 8 2.340 0.637 -6.955 1.00 0.00 C ATOM 99 C CYS A 8 1.898 0.511 -8.415 1.00 0.00 C ATOM 100 O CYS A 8 0.728 0.367 -8.708 1.00 0.00 O ATOM 101 CB CYS A 8 1.117 0.837 -6.066 1.00 0.00 C ATOM 102 SG CYS A 8 1.655 1.115 -4.361 1.00 0.00 S ATOM 0 H CYS A 8 3.031 2.601 -7.410 1.00 0.00 H new ATOM 0 HA CYS A 8 2.867 -0.272 -6.666 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.533 1.687 -6.418 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.469 -0.038 -6.117 1.00 0.00 H new ATOM 107 N SER A 9 2.822 0.565 -9.334 1.00 0.00 N ATOM 108 CA SER A 9 2.451 0.450 -10.771 1.00 0.00 C ATOM 109 C SER A 9 2.491 -1.019 -11.206 1.00 0.00 C ATOM 110 O SER A 9 2.043 -1.369 -12.279 1.00 0.00 O ATOM 111 CB SER A 9 3.437 1.260 -11.612 1.00 0.00 C ATOM 112 OG SER A 9 3.158 2.644 -11.456 1.00 0.00 O ATOM 0 H SER A 9 3.818 0.684 -9.151 1.00 0.00 H new ATOM 0 HA SER A 9 1.442 0.835 -10.915 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.460 1.046 -11.302 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.357 0.977 -12.661 1.00 0.00 H new ATOM 0 HG SER A 9 3.789 3.167 -11.992 1.00 0.00 H new ATOM 118 N GLU A 10 3.028 -1.879 -10.383 1.00 0.00 N ATOM 119 CA GLU A 10 3.099 -3.322 -10.756 1.00 0.00 C ATOM 120 C GLU A 10 1.949 -4.086 -10.090 1.00 0.00 C ATOM 121 O GLU A 10 2.001 -5.288 -9.926 1.00 0.00 O ATOM 122 CB GLU A 10 4.435 -3.904 -10.287 1.00 0.00 C ATOM 123 CG GLU A 10 5.585 -3.117 -10.921 1.00 0.00 C ATOM 124 CD GLU A 10 6.238 -2.226 -9.862 1.00 0.00 C ATOM 125 OE1 GLU A 10 5.572 -1.321 -9.385 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.392 -2.463 -9.546 1.00 0.00 O ATOM 0 H GLU A 10 3.420 -1.646 -9.471 1.00 0.00 H new ATOM 0 HA GLU A 10 3.017 -3.419 -11.839 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.503 -3.856 -9.200 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.503 -4.956 -10.565 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.322 -3.803 -11.339 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.212 -2.508 -11.745 1.00 0.00 H new ATOM 133 N TYR A 11 0.911 -3.394 -9.705 1.00 0.00 N ATOM 134 CA TYR A 11 -0.237 -4.054 -9.055 1.00 0.00 C ATOM 135 C TYR A 11 -1.405 -4.097 -10.056 1.00 0.00 C ATOM 136 O TYR A 11 -1.408 -3.368 -11.027 1.00 0.00 O ATOM 137 CB TYR A 11 -0.590 -3.246 -7.801 1.00 0.00 C ATOM 138 CG TYR A 11 0.557 -3.362 -6.822 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.656 -2.501 -6.933 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.531 -4.336 -5.813 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.727 -2.609 -6.037 1.00 0.00 C ATOM 142 CE2 TYR A 11 1.606 -4.445 -4.917 1.00 0.00 C ATOM 143 CZ TYR A 11 2.702 -3.582 -5.030 1.00 0.00 C ATOM 144 OH TYR A 11 3.758 -3.689 -4.149 1.00 0.00 O ATOM 0 H TYR A 11 0.817 -2.385 -9.819 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.009 -5.078 -8.760 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.765 -2.201 -8.059 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.510 -3.622 -7.354 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.678 -1.752 -7.711 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.315 -5.001 -5.726 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.572 -1.942 -6.123 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.587 -5.195 -4.140 1.00 0.00 H new ATOM 0 HH TYR A 11 3.581 -4.413 -3.513 1.00 0.00 H new ATOM 154 N PRO A 12 -2.332 -4.984 -9.812 1.00 0.00 N ATOM 155 CA PRO A 12 -2.305 -5.856 -8.630 1.00 0.00 C ATOM 156 C PRO A 12 -1.276 -6.980 -8.789 1.00 0.00 C ATOM 157 O PRO A 12 -0.643 -7.124 -9.816 1.00 0.00 O ATOM 158 CB PRO A 12 -3.727 -6.422 -8.567 1.00 0.00 C ATOM 159 CG PRO A 12 -4.301 -6.312 -10.000 1.00 0.00 C ATOM 160 CD PRO A 12 -3.480 -5.220 -10.711 1.00 0.00 C ATOM 0 HA PRO A 12 -2.017 -5.323 -7.724 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.719 -7.459 -8.230 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.338 -5.862 -7.859 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.220 -7.264 -10.525 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.359 -6.050 -9.976 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.152 -5.548 -11.698 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.066 -4.312 -10.855 1.00 0.00 H new ATOM 168 N LYS A 13 -1.108 -7.769 -7.764 1.00 0.00 N ATOM 169 CA LYS A 13 -0.124 -8.885 -7.816 1.00 0.00 C ATOM 170 C LYS A 13 -0.768 -10.147 -7.227 1.00 0.00 C ATOM 171 O LYS A 13 -1.466 -10.070 -6.235 1.00 0.00 O ATOM 172 CB LYS A 13 1.096 -8.505 -6.983 1.00 0.00 C ATOM 173 CG LYS A 13 1.656 -7.166 -7.467 1.00 0.00 C ATOM 174 CD LYS A 13 3.132 -7.066 -7.077 1.00 0.00 C ATOM 175 CE LYS A 13 3.721 -5.765 -7.623 1.00 0.00 C ATOM 176 NZ LYS A 13 4.960 -5.425 -6.868 1.00 0.00 N ATOM 0 H LYS A 13 -1.616 -7.687 -6.884 1.00 0.00 H new ATOM 0 HA LYS A 13 0.176 -9.073 -8.847 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.822 -8.436 -5.930 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.859 -9.279 -7.064 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.547 -7.082 -8.548 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.094 -6.343 -7.025 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.235 -7.096 -5.992 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.682 -7.920 -7.473 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.947 -5.873 -8.684 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.994 -4.958 -7.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.640 -4.964 -7.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.725 -4.779 -6.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.381 -6.294 -6.483 1.00 0.00 H new ATOM 190 N PRO A 14 -0.521 -11.275 -7.853 1.00 0.00 N ATOM 191 CA PRO A 14 -1.076 -12.565 -7.403 1.00 0.00 C ATOM 192 C PRO A 14 -0.262 -13.122 -6.233 1.00 0.00 C ATOM 193 O PRO A 14 -0.385 -14.273 -5.862 1.00 0.00 O ATOM 194 CB PRO A 14 -0.957 -13.456 -8.640 1.00 0.00 C ATOM 195 CG PRO A 14 0.147 -12.830 -9.525 1.00 0.00 C ATOM 196 CD PRO A 14 0.313 -11.370 -9.071 1.00 0.00 C ATOM 0 HA PRO A 14 -2.101 -12.490 -7.040 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.698 -14.477 -8.360 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.904 -13.504 -9.177 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.084 -13.376 -9.417 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.130 -12.877 -10.578 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.356 -11.134 -8.860 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.022 -10.673 -9.839 1.00 0.00 H new ATOM 204 N ALA A 15 0.561 -12.303 -5.648 1.00 0.00 N ATOM 205 CA ALA A 15 1.388 -12.752 -4.493 1.00 0.00 C ATOM 206 C ALA A 15 1.913 -11.520 -3.754 1.00 0.00 C ATOM 207 O ALA A 15 2.685 -10.747 -4.286 1.00 0.00 O ATOM 208 CB ALA A 15 2.565 -13.589 -4.995 1.00 0.00 C ATOM 0 H ALA A 15 0.699 -11.330 -5.922 1.00 0.00 H new ATOM 0 HA ALA A 15 0.783 -13.359 -3.820 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.167 -13.915 -4.147 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.189 -14.461 -5.530 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.179 -12.988 -5.666 1.00 0.00 H new ATOM 214 N CYS A 16 1.492 -11.324 -2.535 1.00 0.00 N ATOM 215 CA CYS A 16 1.957 -10.133 -1.768 1.00 0.00 C ATOM 216 C CYS A 16 3.205 -10.490 -0.959 1.00 0.00 C ATOM 217 O CYS A 16 3.390 -11.618 -0.547 1.00 0.00 O ATOM 218 CB CYS A 16 0.850 -9.671 -0.816 1.00 0.00 C ATOM 219 SG CYS A 16 -0.522 -8.988 -1.778 1.00 0.00 S ATOM 0 H CYS A 16 0.846 -11.936 -2.037 1.00 0.00 H new ATOM 0 HA CYS A 16 2.197 -9.331 -2.466 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.503 -10.508 -0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.237 -8.919 -0.128 1.00 0.00 H new ATOM 224 N THR A 17 4.061 -9.531 -0.724 1.00 0.00 N ATOM 225 CA THR A 17 5.294 -9.806 0.065 1.00 0.00 C ATOM 226 C THR A 17 4.899 -10.312 1.450 1.00 0.00 C ATOM 227 O THR A 17 3.755 -10.224 1.848 1.00 0.00 O ATOM 228 CB THR A 17 6.108 -8.515 0.209 1.00 0.00 C ATOM 229 OG1 THR A 17 5.225 -7.402 0.233 1.00 0.00 O ATOM 230 CG2 THR A 17 7.073 -8.379 -0.969 1.00 0.00 C ATOM 0 H THR A 17 3.958 -8.568 -1.045 1.00 0.00 H new ATOM 0 HA THR A 17 5.895 -10.558 -0.445 1.00 0.00 H new ATOM 0 HB THR A 17 6.679 -8.548 1.137 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.434 -6.803 -0.514 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.650 -7.460 -0.863 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.750 -9.233 -0.985 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.508 -8.347 -1.900 1.00 0.00 H new ATOM 238 N LEU A 18 5.831 -10.841 2.193 1.00 0.00 N ATOM 239 CA LEU A 18 5.493 -11.347 3.551 1.00 0.00 C ATOM 240 C LEU A 18 5.928 -10.324 4.604 1.00 0.00 C ATOM 241 O LEU A 18 5.288 -10.165 5.625 1.00 0.00 O ATOM 242 CB LEU A 18 6.204 -12.680 3.801 1.00 0.00 C ATOM 243 CG LEU A 18 7.694 -12.539 3.486 1.00 0.00 C ATOM 244 CD1 LEU A 18 8.517 -12.944 4.711 1.00 0.00 C ATOM 245 CD2 LEU A 18 8.052 -13.448 2.308 1.00 0.00 C ATOM 0 H LEU A 18 6.808 -10.944 1.919 1.00 0.00 H new ATOM 0 HA LEU A 18 4.416 -11.499 3.619 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.070 -12.985 4.839 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.764 -13.460 3.180 1.00 0.00 H new ATOM 0 HG LEU A 18 7.915 -11.503 3.228 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.579 -12.843 4.486 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.261 -12.298 5.551 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.298 -13.980 4.970 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.114 -13.349 2.082 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.831 -14.483 2.567 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.467 -13.160 1.435 1.00 0.00 H new ATOM 257 N GLU A 19 7.006 -9.623 4.368 1.00 0.00 N ATOM 258 CA GLU A 19 7.460 -8.617 5.352 1.00 0.00 C ATOM 259 C GLU A 19 6.266 -7.792 5.794 1.00 0.00 C ATOM 260 O GLU A 19 5.556 -7.221 4.990 1.00 0.00 O ATOM 261 CB GLU A 19 8.502 -7.707 4.713 1.00 0.00 C ATOM 262 CG GLU A 19 9.813 -8.472 4.583 1.00 0.00 C ATOM 263 CD GLU A 19 10.313 -8.376 3.142 1.00 0.00 C ATOM 264 OE1 GLU A 19 11.000 -7.416 2.837 1.00 0.00 O ATOM 265 OE2 GLU A 19 9.995 -9.263 2.366 1.00 0.00 O ATOM 0 H GLU A 19 7.587 -9.709 3.534 1.00 0.00 H new ATOM 0 HA GLU A 19 7.905 -9.117 6.213 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.161 -7.374 3.733 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.646 -6.814 5.321 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.556 -8.061 5.266 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.667 -9.516 4.861 1.00 0.00 H new ATOM 272 N TYR A 20 6.036 -7.733 7.063 1.00 0.00 N ATOM 273 CA TYR A 20 4.875 -6.952 7.556 1.00 0.00 C ATOM 274 C TYR A 20 5.219 -5.475 7.581 1.00 0.00 C ATOM 275 O TYR A 20 6.088 -5.021 8.299 1.00 0.00 O ATOM 276 CB TYR A 20 4.472 -7.406 8.949 1.00 0.00 C ATOM 277 CG TYR A 20 3.134 -6.799 9.297 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.080 -6.864 8.377 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.947 -6.167 10.532 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.839 -6.300 8.692 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.704 -5.602 10.847 1.00 0.00 C ATOM 282 CZ TYR A 20 0.650 -5.668 9.926 1.00 0.00 C ATOM 283 OH TYR A 20 -0.573 -5.111 10.236 1.00 0.00 O ATOM 0 H TYR A 20 6.597 -8.188 7.783 1.00 0.00 H new ATOM 0 HA TYR A 20 4.037 -7.119 6.879 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.413 -8.494 8.988 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.224 -7.101 9.677 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.225 -7.350 7.424 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.760 -6.115 11.241 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.027 -6.352 7.982 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.558 -5.115 11.800 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.534 -4.714 11.131 1.00 0.00 H new ATOM 293 N ARG A 21 4.515 -4.733 6.796 1.00 0.00 N ATOM 294 CA ARG A 21 4.724 -3.262 6.718 1.00 0.00 C ATOM 295 C ARG A 21 3.366 -2.627 6.421 1.00 0.00 C ATOM 296 O ARG A 21 3.087 -2.254 5.300 1.00 0.00 O ATOM 297 CB ARG A 21 5.714 -2.930 5.595 1.00 0.00 C ATOM 298 CG ARG A 21 6.809 -4.002 5.529 1.00 0.00 C ATOM 299 CD ARG A 21 8.107 -3.379 5.013 1.00 0.00 C ATOM 300 NE ARG A 21 9.107 -3.336 6.119 1.00 0.00 N ATOM 301 CZ ARG A 21 9.803 -4.402 6.412 1.00 0.00 C ATOM 302 NH1 ARG A 21 10.805 -4.754 5.656 1.00 0.00 N ATOM 303 NH2 ARG A 21 9.499 -5.112 7.465 1.00 0.00 N ATOM 0 H ARG A 21 3.780 -5.088 6.184 1.00 0.00 H new ATOM 0 HA ARG A 21 5.134 -2.881 7.653 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.190 -2.874 4.641 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.161 -1.952 5.770 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.969 -4.434 6.517 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.498 -4.814 4.872 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.496 -3.961 4.178 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.917 -2.373 4.639 1.00 0.00 H new ATOM 0 HE ARG A 21 9.247 -2.474 6.646 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.045 -4.197 4.836 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.349 -5.586 5.885 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.718 -4.834 8.059 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.043 -5.944 7.693 1.00 0.00 H new ATOM 317 N PRO A 22 2.553 -2.555 7.442 1.00 0.00 N ATOM 318 CA PRO A 22 1.182 -2.024 7.340 1.00 0.00 C ATOM 319 C PRO A 22 1.152 -0.559 6.961 1.00 0.00 C ATOM 320 O PRO A 22 1.680 0.266 7.653 1.00 0.00 O ATOM 321 CB PRO A 22 0.599 -2.238 8.743 1.00 0.00 C ATOM 322 CG PRO A 22 1.803 -2.418 9.689 1.00 0.00 C ATOM 323 CD PRO A 22 2.949 -2.947 8.811 1.00 0.00 C ATOM 0 HA PRO A 22 0.615 -2.525 6.556 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.009 -1.386 9.046 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.048 -3.115 8.766 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.075 -1.473 10.160 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.569 -3.118 10.491 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.905 -2.506 9.093 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.057 -4.028 8.902 1.00 0.00 H new ATOM 331 N LEU A 23 0.521 -0.225 5.868 1.00 0.00 N ATOM 332 CA LEU A 23 0.446 1.202 5.484 1.00 0.00 C ATOM 333 C LEU A 23 -1.011 1.640 5.568 1.00 0.00 C ATOM 334 O LEU A 23 -1.884 1.018 4.994 1.00 0.00 O ATOM 335 CB LEU A 23 0.946 1.382 4.056 1.00 0.00 C ATOM 336 CG LEU A 23 2.137 0.461 3.811 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.046 -0.097 2.399 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.430 1.254 3.968 1.00 0.00 C ATOM 0 H LEU A 23 0.060 -0.876 5.233 1.00 0.00 H new ATOM 0 HA LEU A 23 1.065 1.801 6.152 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.147 1.156 3.349 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.235 2.420 3.889 1.00 0.00 H new ATOM 0 HG LEU A 23 2.129 -0.358 4.530 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.893 -0.757 2.213 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.118 -0.658 2.289 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.062 0.724 1.682 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.283 0.598 3.793 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.446 2.070 3.246 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.487 1.662 4.977 1.00 0.00 H new ATOM 350 N CYS A 24 -1.291 2.702 6.267 1.00 0.00 N ATOM 351 CA CYS A 24 -2.708 3.157 6.353 1.00 0.00 C ATOM 352 C CYS A 24 -3.031 3.914 5.081 1.00 0.00 C ATOM 353 O CYS A 24 -2.454 4.947 4.807 1.00 0.00 O ATOM 354 CB CYS A 24 -2.906 4.098 7.535 1.00 0.00 C ATOM 355 SG CYS A 24 -4.673 4.440 7.748 1.00 0.00 S ATOM 0 H CYS A 24 -0.613 3.269 6.776 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.356 2.290 6.483 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.500 3.650 8.442 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.363 5.028 7.368 1.00 0.00 H new ATOM 360 N GLY A 25 -3.933 3.424 4.294 1.00 0.00 N ATOM 361 CA GLY A 25 -4.256 4.142 3.045 1.00 0.00 C ATOM 362 C GLY A 25 -4.871 5.504 3.388 1.00 0.00 C ATOM 363 O GLY A 25 -4.897 5.906 4.535 1.00 0.00 O ATOM 0 H GLY A 25 -4.457 2.565 4.459 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.355 4.277 2.446 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.952 3.556 2.445 1.00 0.00 H new ATOM 367 N SER A 26 -5.388 6.211 2.415 1.00 0.00 N ATOM 368 CA SER A 26 -6.016 7.531 2.721 1.00 0.00 C ATOM 369 C SER A 26 -7.432 7.292 3.243 1.00 0.00 C ATOM 370 O SER A 26 -7.917 8.004 4.100 1.00 0.00 O ATOM 371 CB SER A 26 -6.061 8.394 1.464 1.00 0.00 C ATOM 372 OG SER A 26 -4.929 8.095 0.679 1.00 0.00 O ATOM 0 H SER A 26 -5.403 5.935 1.433 1.00 0.00 H new ATOM 0 HA SER A 26 -5.427 8.052 3.476 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.974 8.199 0.902 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.070 9.451 1.730 1.00 0.00 H new ATOM 0 HG SER A 26 -5.188 7.501 -0.056 1.00 0.00 H new ATOM 378 N ASP A 27 -8.089 6.277 2.751 1.00 0.00 N ATOM 379 CA ASP A 27 -9.462 5.977 3.242 1.00 0.00 C ATOM 380 C ASP A 27 -9.388 5.701 4.745 1.00 0.00 C ATOM 381 O ASP A 27 -10.385 5.725 5.437 1.00 0.00 O ATOM 382 CB ASP A 27 -10.009 4.745 2.515 1.00 0.00 C ATOM 383 CG ASP A 27 -9.087 3.550 2.767 1.00 0.00 C ATOM 384 OD1 ASP A 27 -7.909 3.773 2.993 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.576 2.433 2.730 1.00 0.00 O ATOM 0 H ASP A 27 -7.735 5.645 2.033 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.124 6.822 3.050 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.016 4.521 2.866 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.081 4.943 1.446 1.00 0.00 H new ATOM 390 N ASN A 28 -8.198 5.444 5.239 1.00 0.00 N ATOM 391 CA ASN A 28 -7.991 5.168 6.693 1.00 0.00 C ATOM 392 C ASN A 28 -8.052 3.659 6.951 1.00 0.00 C ATOM 393 O ASN A 28 -8.209 3.218 8.072 1.00 0.00 O ATOM 394 CB ASN A 28 -9.031 5.922 7.550 1.00 0.00 C ATOM 395 CG ASN A 28 -10.177 4.992 7.976 1.00 0.00 C ATOM 396 OD1 ASN A 28 -10.677 4.220 7.182 1.00 0.00 O ATOM 397 ND2 ASN A 28 -10.608 5.033 9.208 1.00 0.00 N ATOM 0 H ASN A 28 -7.345 5.414 4.680 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.004 5.529 6.982 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.547 6.336 8.435 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.432 6.763 6.984 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.365 4.417 9.504 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.188 5.681 9.874 1.00 0.00 H new ATOM 404 N LYS A 29 -7.913 2.864 5.926 1.00 0.00 N ATOM 405 CA LYS A 29 -7.945 1.393 6.119 1.00 0.00 C ATOM 406 C LYS A 29 -6.512 0.871 6.143 1.00 0.00 C ATOM 407 O LYS A 29 -5.712 1.181 5.285 1.00 0.00 O ATOM 408 CB LYS A 29 -8.714 0.743 4.971 1.00 0.00 C ATOM 409 CG LYS A 29 -8.435 -0.758 4.954 1.00 0.00 C ATOM 410 CD LYS A 29 -9.758 -1.525 4.981 1.00 0.00 C ATOM 411 CE LYS A 29 -9.743 -2.527 6.137 1.00 0.00 C ATOM 412 NZ LYS A 29 -10.287 -1.878 7.363 1.00 0.00 N ATOM 0 H LYS A 29 -7.779 3.173 4.963 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.441 1.151 7.059 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.783 0.923 5.087 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.417 1.189 4.022 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.867 -1.023 4.062 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.825 -1.035 5.814 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.591 -0.831 5.098 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.908 -2.046 4.036 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.339 -3.403 5.881 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.726 -2.875 6.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.277 -2.558 8.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.701 -1.055 7.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.264 -1.567 7.187 1.00 0.00 H new ATOM 426 N THR A 30 -6.181 0.084 7.122 1.00 0.00 N ATOM 427 CA THR A 30 -4.793 -0.450 7.205 1.00 0.00 C ATOM 428 C THR A 30 -4.575 -1.480 6.096 1.00 0.00 C ATOM 429 O THR A 30 -5.474 -2.208 5.722 1.00 0.00 O ATOM 430 CB THR A 30 -4.578 -1.128 8.565 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.715 -0.165 9.600 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.175 -1.744 8.619 1.00 0.00 C ATOM 0 H THR A 30 -6.808 -0.214 7.869 1.00 0.00 H new ATOM 0 HA THR A 30 -4.087 0.373 7.091 1.00 0.00 H new ATOM 0 HB THR A 30 -5.321 -1.914 8.699 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.068 0.669 9.226 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.026 -2.225 9.586 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.072 -2.485 7.826 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.429 -0.961 8.484 1.00 0.00 H new ATOM 440 N TYR A 31 -3.378 -1.565 5.588 1.00 0.00 N ATOM 441 CA TYR A 31 -3.087 -2.564 4.530 1.00 0.00 C ATOM 442 C TYR A 31 -1.980 -3.481 5.044 1.00 0.00 C ATOM 443 O TYR A 31 -0.886 -3.040 5.322 1.00 0.00 O ATOM 444 CB TYR A 31 -2.653 -1.873 3.229 1.00 0.00 C ATOM 445 CG TYR A 31 -3.859 -1.237 2.583 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.706 -2.004 1.773 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.137 0.119 2.798 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.829 -1.416 1.178 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.260 0.706 2.203 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.105 -0.060 1.393 1.00 0.00 C ATOM 451 OH TYR A 31 -7.212 0.520 0.808 1.00 0.00 O ATOM 0 H TYR A 31 -2.587 -0.982 5.863 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.984 -3.141 4.306 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.896 -1.117 3.439 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.201 -2.597 2.551 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.493 -3.050 1.607 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.485 0.712 3.423 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.482 -2.008 0.554 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.474 1.751 2.370 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.257 1.466 1.060 1.00 0.00 H new ATOM 461 N GLY A 32 -2.288 -4.745 5.209 1.00 0.00 N ATOM 462 CA GLY A 32 -1.300 -5.728 5.756 1.00 0.00 C ATOM 463 C GLY A 32 0.145 -5.308 5.467 1.00 0.00 C ATOM 464 O GLY A 32 0.983 -5.315 6.344 1.00 0.00 O ATOM 0 H GLY A 32 -3.199 -5.144 4.983 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.442 -5.824 6.832 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.486 -6.710 5.321 1.00 0.00 H new ATOM 468 N ASN A 33 0.454 -4.937 4.257 1.00 0.00 N ATOM 469 CA ASN A 33 1.850 -4.524 3.962 1.00 0.00 C ATOM 470 C ASN A 33 1.882 -3.702 2.681 1.00 0.00 C ATOM 471 O ASN A 33 0.874 -3.200 2.226 1.00 0.00 O ATOM 472 CB ASN A 33 2.749 -5.756 3.817 1.00 0.00 C ATOM 473 CG ASN A 33 2.263 -6.633 2.662 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.378 -6.254 1.921 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.814 -7.804 2.479 1.00 0.00 N ATOM 0 H ASN A 33 -0.192 -4.902 3.469 1.00 0.00 H new ATOM 0 HA ASN A 33 2.222 -3.917 4.788 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.778 -5.445 3.639 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.745 -6.329 4.744 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.501 -8.401 1.713 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.557 -8.121 3.102 1.00 0.00 H new ATOM 482 N LYS A 34 3.035 -3.544 2.108 1.00 0.00 N ATOM 483 CA LYS A 34 3.136 -2.736 0.868 1.00 0.00 C ATOM 484 C LYS A 34 2.220 -3.302 -0.211 1.00 0.00 C ATOM 485 O LYS A 34 1.573 -2.566 -0.916 1.00 0.00 O ATOM 486 CB LYS A 34 4.582 -2.735 0.370 1.00 0.00 C ATOM 487 CG LYS A 34 4.925 -4.117 -0.193 1.00 0.00 C ATOM 488 CD LYS A 34 6.410 -4.169 -0.557 1.00 0.00 C ATOM 489 CE LYS A 34 6.561 -4.246 -2.079 1.00 0.00 C ATOM 490 NZ LYS A 34 6.370 -2.889 -2.666 1.00 0.00 N ATOM 0 H LYS A 34 3.913 -3.939 2.444 1.00 0.00 H new ATOM 0 HA LYS A 34 2.827 -1.714 1.089 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.713 -1.974 -0.399 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.259 -2.484 1.186 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.693 -4.888 0.542 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.317 -4.323 -1.074 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.920 -3.285 -0.175 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.880 -5.035 -0.090 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.547 -4.631 -2.338 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.829 -4.940 -2.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.507 -2.880 -3.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.280 -2.190 -1.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.189 -2.649 -3.260 1.00 0.00 H new ATOM 504 N CYS A 35 2.157 -4.592 -0.362 1.00 0.00 N ATOM 505 CA CYS A 35 1.273 -5.156 -1.408 1.00 0.00 C ATOM 506 C CYS A 35 -0.178 -4.769 -1.117 1.00 0.00 C ATOM 507 O CYS A 35 -0.789 -4.031 -1.856 1.00 0.00 O ATOM 508 CB CYS A 35 1.397 -6.679 -1.424 1.00 0.00 C ATOM 509 SG CYS A 35 0.272 -7.360 -2.669 1.00 0.00 S ATOM 0 H CYS A 35 2.676 -5.275 0.190 1.00 0.00 H new ATOM 0 HA CYS A 35 1.569 -4.758 -2.379 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.424 -6.969 -1.648 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.158 -7.085 -0.441 1.00 0.00 H new ATOM 514 N ASN A 36 -0.734 -5.267 -0.052 1.00 0.00 N ATOM 515 CA ASN A 36 -2.151 -4.936 0.277 1.00 0.00 C ATOM 516 C ASN A 36 -2.420 -3.439 0.073 1.00 0.00 C ATOM 517 O ASN A 36 -3.505 -3.050 -0.312 1.00 0.00 O ATOM 518 CB ASN A 36 -2.438 -5.313 1.731 1.00 0.00 C ATOM 519 CG ASN A 36 -2.601 -6.831 1.844 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.707 -7.331 1.894 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.540 -7.589 1.886 1.00 0.00 N ATOM 0 H ASN A 36 -0.270 -5.891 0.608 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.804 -5.501 -0.388 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.624 -4.976 2.372 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.343 -4.813 2.075 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.639 -8.601 1.961 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.611 -7.169 1.844 1.00 0.00 H new ATOM 528 N PHE A 37 -1.458 -2.592 0.332 1.00 0.00 N ATOM 529 CA PHE A 37 -1.697 -1.127 0.150 1.00 0.00 C ATOM 530 C PHE A 37 -1.761 -0.791 -1.332 1.00 0.00 C ATOM 531 O PHE A 37 -2.681 -0.166 -1.821 1.00 0.00 O ATOM 532 CB PHE A 37 -0.552 -0.328 0.788 1.00 0.00 C ATOM 533 CG PHE A 37 -0.754 1.132 0.515 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.968 1.755 0.794 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.287 1.845 -0.055 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.138 3.118 0.498 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.132 3.203 -0.350 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.084 3.841 -0.074 1.00 0.00 C ATOM 0 H PHE A 37 -0.526 -2.846 0.658 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.641 -0.867 0.628 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.522 -0.508 1.863 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.405 -0.656 0.383 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.776 1.192 1.237 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.222 1.350 -0.273 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.078 3.606 0.711 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.947 3.758 -0.789 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.209 4.889 -0.302 1.00 0.00 H new ATOM 548 N CYS A 38 -0.765 -1.202 -2.025 1.00 0.00 N ATOM 549 CA CYS A 38 -0.671 -0.936 -3.487 1.00 0.00 C ATOM 550 C CYS A 38 -1.934 -1.420 -4.194 1.00 0.00 C ATOM 551 O CYS A 38 -2.562 -0.679 -4.915 1.00 0.00 O ATOM 552 CB CYS A 38 0.541 -1.669 -4.055 1.00 0.00 C ATOM 553 SG CYS A 38 2.041 -0.739 -3.662 1.00 0.00 S ATOM 0 H CYS A 38 0.019 -1.729 -1.640 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.565 0.137 -3.648 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.602 -2.673 -3.636 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.440 -1.779 -5.135 1.00 0.00 H new ATOM 558 N ASN A 39 -2.312 -2.653 -4.000 1.00 0.00 N ATOM 559 CA ASN A 39 -3.535 -3.170 -4.663 1.00 0.00 C ATOM 560 C ASN A 39 -4.621 -2.098 -4.601 1.00 0.00 C ATOM 561 O ASN A 39 -5.403 -1.941 -5.513 1.00 0.00 O ATOM 562 CB ASN A 39 -3.996 -4.424 -3.926 1.00 0.00 C ATOM 563 CG ASN A 39 -3.588 -5.659 -4.715 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.986 -5.831 -5.849 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.808 -6.537 -4.160 1.00 0.00 N ATOM 0 H ASN A 39 -1.823 -3.325 -3.408 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.332 -3.415 -5.705 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.556 -4.455 -2.929 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.078 -4.404 -3.796 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.530 -7.371 -4.677 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.474 -6.392 -3.207 1.00 0.00 H new ATOM 572 N ALA A 40 -4.654 -1.338 -3.544 1.00 0.00 N ATOM 573 CA ALA A 40 -5.670 -0.258 -3.439 1.00 0.00 C ATOM 574 C ALA A 40 -5.292 0.854 -4.417 1.00 0.00 C ATOM 575 O ALA A 40 -6.109 1.345 -5.169 1.00 0.00 O ATOM 576 CB ALA A 40 -5.681 0.292 -2.009 1.00 0.00 C ATOM 0 H ALA A 40 -4.021 -1.418 -2.748 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.661 -0.644 -3.678 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.425 1.084 -1.930 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.928 -0.509 -1.313 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.697 0.693 -1.766 1.00 0.00 H new ATOM 582 N VAL A 41 -4.049 1.243 -4.408 1.00 0.00 N ATOM 583 CA VAL A 41 -3.583 2.314 -5.332 1.00 0.00 C ATOM 584 C VAL A 41 -3.852 1.908 -6.786 1.00 0.00 C ATOM 585 O VAL A 41 -4.582 2.560 -7.499 1.00 0.00 O ATOM 586 CB VAL A 41 -2.077 2.509 -5.137 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.559 3.578 -6.105 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.807 2.942 -3.695 1.00 0.00 C ATOM 0 H VAL A 41 -3.329 0.862 -3.795 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.118 3.239 -5.116 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.561 1.570 -5.339 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.487 3.711 -5.960 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.750 3.263 -7.131 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.071 4.521 -5.913 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.736 3.082 -3.552 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.326 3.879 -3.493 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.167 2.174 -3.011 1.00 0.00 H new ATOM 598 N VAL A 42 -3.238 0.853 -7.235 1.00 0.00 N ATOM 599 CA VAL A 42 -3.416 0.413 -8.637 1.00 0.00 C ATOM 600 C VAL A 42 -4.888 0.112 -8.960 1.00 0.00 C ATOM 601 O VAL A 42 -5.286 0.155 -10.107 1.00 0.00 O ATOM 602 CB VAL A 42 -2.559 -0.831 -8.856 1.00 0.00 C ATOM 603 CG1 VAL A 42 -3.092 -1.995 -8.018 1.00 0.00 C ATOM 604 CG2 VAL A 42 -2.592 -1.204 -10.330 1.00 0.00 C ATOM 0 H VAL A 42 -2.612 0.270 -6.679 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.105 1.216 -9.305 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.534 -0.621 -8.550 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.472 -2.876 -8.183 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.065 -1.725 -6.962 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.119 -2.214 -8.311 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.982 -2.092 -10.494 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.620 -1.409 -10.631 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.198 -0.379 -10.923 1.00 0.00 H new ATOM 614 N GLU A 43 -5.710 -0.180 -7.985 1.00 0.00 N ATOM 615 CA GLU A 43 -7.139 -0.457 -8.304 1.00 0.00 C ATOM 616 C GLU A 43 -7.920 0.849 -8.222 1.00 0.00 C ATOM 617 O GLU A 43 -9.024 0.961 -8.717 1.00 0.00 O ATOM 618 CB GLU A 43 -7.718 -1.469 -7.312 1.00 0.00 C ATOM 619 CG GLU A 43 -8.655 -2.418 -8.051 1.00 0.00 C ATOM 620 CD GLU A 43 -10.102 -1.953 -7.876 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.462 -0.961 -8.488 1.00 0.00 O ATOM 622 OE2 GLU A 43 -10.825 -2.596 -7.134 1.00 0.00 O ATOM 0 H GLU A 43 -5.458 -0.238 -6.998 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.214 -0.875 -9.308 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.914 -2.030 -6.836 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.257 -0.951 -6.519 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.398 -2.447 -9.110 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.539 -3.431 -7.667 1.00 0.00 H new ATOM 629 N SER A 44 -7.347 1.840 -7.600 1.00 0.00 N ATOM 630 CA SER A 44 -8.043 3.148 -7.482 1.00 0.00 C ATOM 631 C SER A 44 -7.452 4.137 -8.491 1.00 0.00 C ATOM 632 O SER A 44 -7.892 5.265 -8.599 1.00 0.00 O ATOM 633 CB SER A 44 -7.858 3.696 -6.066 1.00 0.00 C ATOM 634 OG SER A 44 -6.581 4.312 -5.969 1.00 0.00 O ATOM 0 H SER A 44 -6.424 1.799 -7.167 1.00 0.00 H new ATOM 0 HA SER A 44 -9.105 3.013 -7.686 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.642 4.418 -5.837 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.943 2.890 -5.337 1.00 0.00 H new ATOM 0 HG SER A 44 -5.897 3.705 -6.322 1.00 0.00 H new ATOM 640 N ASN A 45 -6.453 3.725 -9.228 1.00 0.00 N ATOM 641 CA ASN A 45 -5.826 4.639 -10.226 1.00 0.00 C ATOM 642 C ASN A 45 -4.883 5.605 -9.505 1.00 0.00 C ATOM 643 O ASN A 45 -4.436 6.588 -10.061 1.00 0.00 O ATOM 644 CB ASN A 45 -6.912 5.431 -10.957 1.00 0.00 C ATOM 645 CG ASN A 45 -6.496 5.638 -12.412 1.00 0.00 C ATOM 646 OD1 ASN A 45 -6.017 4.633 -13.088 1.00 0.00 O flip ATOM 647 ND2 ASN A 45 -6.605 6.726 -12.939 1.00 0.00 N flip ATOM 0 H ASN A 45 -6.044 2.792 -9.181 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.263 4.052 -10.952 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.861 4.896 -10.911 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.065 6.394 -10.470 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -6.980 7.514 -12.410 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.322 6.853 -13.911 1.00 0.00 H new ATOM 654 N GLY A 46 -4.582 5.329 -8.266 1.00 0.00 N ATOM 655 CA GLY A 46 -3.673 6.217 -7.488 1.00 0.00 C ATOM 656 C GLY A 46 -4.484 7.311 -6.801 1.00 0.00 C ATOM 657 O GLY A 46 -3.943 8.196 -6.168 1.00 0.00 O ATOM 0 H GLY A 46 -4.931 4.518 -7.755 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.128 5.634 -6.745 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.931 6.663 -8.150 1.00 0.00 H new ATOM 661 N THR A 47 -5.783 7.239 -6.889 1.00 0.00 N ATOM 662 CA THR A 47 -6.627 8.254 -6.206 1.00 0.00 C ATOM 663 C THR A 47 -6.716 7.881 -4.724 1.00 0.00 C ATOM 664 O THR A 47 -7.292 8.591 -3.925 1.00 0.00 O ATOM 665 CB THR A 47 -8.029 8.250 -6.821 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.763 9.363 -6.328 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.747 6.954 -6.441 1.00 0.00 C ATOM 0 H THR A 47 -6.294 6.522 -7.404 1.00 0.00 H new ATOM 0 HA THR A 47 -6.193 9.247 -6.320 1.00 0.00 H new ATOM 0 HB THR A 47 -7.953 8.317 -7.906 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.489 9.553 -5.406 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.745 6.950 -6.878 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.182 6.101 -6.818 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.826 6.886 -5.356 1.00 0.00 H new ATOM 675 N LEU A 48 -6.143 6.762 -4.359 1.00 0.00 N ATOM 676 CA LEU A 48 -6.173 6.313 -2.957 1.00 0.00 C ATOM 677 C LEU A 48 -5.097 7.059 -2.169 1.00 0.00 C ATOM 678 O LEU A 48 -5.367 8.031 -1.502 1.00 0.00 O ATOM 679 CB LEU A 48 -5.897 4.804 -2.962 1.00 0.00 C ATOM 680 CG LEU A 48 -5.412 4.327 -1.598 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.611 4.088 -0.695 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.619 3.032 -1.781 1.00 0.00 C ATOM 0 H LEU A 48 -5.649 6.137 -4.995 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.136 6.516 -2.489 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.805 4.267 -3.236 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.148 4.571 -3.719 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.771 5.080 -1.140 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.268 3.747 0.282 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.170 5.016 -0.579 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.255 3.329 -1.139 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.267 2.681 -0.811 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.260 2.273 -2.231 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.765 3.217 -2.432 1.00 0.00 H new ATOM 694 N THR A 49 -3.888 6.581 -2.239 1.00 0.00 N ATOM 695 CA THR A 49 -2.750 7.190 -1.496 1.00 0.00 C ATOM 696 C THR A 49 -2.893 6.798 -0.038 1.00 0.00 C ATOM 697 O THR A 49 -3.804 6.095 0.327 1.00 0.00 O ATOM 698 CB THR A 49 -2.730 8.721 -1.613 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.290 9.296 -0.442 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.514 9.195 -2.832 1.00 0.00 C ATOM 0 H THR A 49 -3.633 5.767 -2.799 1.00 0.00 H new ATOM 0 HA THR A 49 -1.816 6.826 -1.923 1.00 0.00 H new ATOM 0 HB THR A 49 -1.693 9.037 -1.727 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.195 8.946 -0.306 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.480 10.283 -2.886 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.073 8.773 -3.735 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.550 8.868 -2.748 1.00 0.00 H new ATOM 708 N LEU A 50 -2.006 7.216 0.805 1.00 0.00 N ATOM 709 CA LEU A 50 -2.121 6.837 2.220 1.00 0.00 C ATOM 710 C LEU A 50 -1.978 8.077 3.115 1.00 0.00 C ATOM 711 O LEU A 50 -1.803 9.180 2.635 1.00 0.00 O ATOM 712 CB LEU A 50 -1.054 5.769 2.470 1.00 0.00 C ATOM 713 CG LEU A 50 0.113 6.257 3.324 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.537 5.096 4.195 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.284 6.668 2.426 1.00 0.00 C ATOM 0 H LEU A 50 -1.206 7.805 0.572 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.099 6.423 2.464 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.518 4.912 2.959 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.670 5.420 1.511 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.182 7.119 3.923 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.373 5.400 4.825 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.299 4.789 4.824 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.843 4.261 3.565 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.112 7.015 3.044 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.607 5.811 1.834 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.967 7.471 1.760 1.00 0.00 H new ATOM 727 N SER A 51 -2.053 7.909 4.415 1.00 0.00 N ATOM 728 CA SER A 51 -1.925 9.077 5.325 1.00 0.00 C ATOM 729 C SER A 51 -0.616 8.949 6.093 1.00 0.00 C ATOM 730 O SER A 51 -0.083 9.914 6.605 1.00 0.00 O ATOM 731 CB SER A 51 -3.086 9.095 6.331 1.00 0.00 C ATOM 732 OG SER A 51 -3.539 10.432 6.507 1.00 0.00 O ATOM 0 H SER A 51 -2.197 7.012 4.878 1.00 0.00 H new ATOM 0 HA SER A 51 -1.944 9.996 4.739 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.902 8.467 5.973 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.761 8.681 7.285 1.00 0.00 H new ATOM 0 HG SER A 51 -4.281 10.444 7.147 1.00 0.00 H new ATOM 738 N HIS A 52 -0.101 7.756 6.189 1.00 0.00 N ATOM 739 CA HIS A 52 1.164 7.554 6.938 1.00 0.00 C ATOM 740 C HIS A 52 1.552 6.080 6.910 1.00 0.00 C ATOM 741 O HIS A 52 0.719 5.202 6.772 1.00 0.00 O ATOM 742 CB HIS A 52 0.945 7.957 8.387 1.00 0.00 C ATOM 743 CG HIS A 52 -0.137 7.083 8.955 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.063 6.540 10.229 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.309 6.613 8.415 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.160 5.781 10.408 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.953 5.795 9.336 1.00 0.00 N ATOM 0 H HIS A 52 -0.504 6.913 5.780 1.00 0.00 H new ATOM 0 HA HIS A 52 1.951 8.154 6.482 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.866 7.842 8.958 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.659 9.007 8.451 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.685 6.689 10.906 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.675 6.844 7.425 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.372 5.228 11.311 1.00 0.00 H new ATOM 755 N PHE A 53 2.810 5.804 7.070 1.00 0.00 N ATOM 756 CA PHE A 53 3.264 4.392 7.083 1.00 0.00 C ATOM 757 C PHE A 53 2.846 3.749 8.408 1.00 0.00 C ATOM 758 O PHE A 53 2.770 4.396 9.433 1.00 0.00 O ATOM 759 CB PHE A 53 4.785 4.335 6.941 1.00 0.00 C ATOM 760 CG PHE A 53 5.161 4.649 5.514 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.020 5.953 5.027 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.647 3.637 4.677 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.365 6.247 3.703 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.992 3.931 3.352 1.00 0.00 C ATOM 765 CZ PHE A 53 5.851 5.236 2.865 1.00 0.00 C ATOM 0 H PHE A 53 3.547 6.498 7.193 1.00 0.00 H new ATOM 0 HA PHE A 53 2.811 3.853 6.251 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.253 5.049 7.619 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.151 3.346 7.217 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.645 6.733 5.673 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.756 2.630 5.053 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.256 7.254 3.328 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.367 3.151 2.706 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.117 5.463 1.843 1.00 0.00 H new ATOM 775 N GLY A 54 2.570 2.481 8.384 1.00 0.00 N ATOM 776 CA GLY A 54 2.146 1.771 9.629 1.00 0.00 C ATOM 777 C GLY A 54 0.641 1.494 9.577 1.00 0.00 C ATOM 778 O GLY A 54 0.009 1.638 8.550 1.00 0.00 O ATOM 0 H GLY A 54 2.619 1.895 7.551 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.695 0.835 9.730 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.384 2.376 10.504 1.00 0.00 H new ATOM 782 N LYS A 55 0.061 1.119 10.683 1.00 0.00 N ATOM 783 CA LYS A 55 -1.401 0.860 10.703 1.00 0.00 C ATOM 784 C LYS A 55 -2.113 2.160 11.098 1.00 0.00 C ATOM 785 O LYS A 55 -1.531 3.035 11.708 1.00 0.00 O ATOM 786 CB LYS A 55 -1.744 -0.245 11.717 1.00 0.00 C ATOM 787 CG LYS A 55 -0.598 -1.267 11.842 1.00 0.00 C ATOM 788 CD LYS A 55 0.509 -0.739 12.757 1.00 0.00 C ATOM 789 CE LYS A 55 0.770 -1.748 13.876 1.00 0.00 C ATOM 790 NZ LYS A 55 2.205 -2.152 13.857 1.00 0.00 N ATOM 0 H LYS A 55 0.539 0.981 11.574 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.726 0.528 9.717 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.943 0.202 12.691 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.656 -0.755 11.407 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.985 -2.206 12.238 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.188 -1.482 10.855 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.421 -0.572 12.183 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.218 0.222 13.180 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.517 -1.310 14.841 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.133 -2.623 13.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.383 -2.838 14.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.431 -2.586 12.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.804 -1.314 14.000 1.00 0.00 H new ATOM 804 N CYS A 56 -3.363 2.295 10.757 1.00 0.00 N ATOM 805 CA CYS A 56 -4.106 3.537 11.111 1.00 0.00 C ATOM 806 C CYS A 56 -4.226 3.648 12.631 1.00 0.00 C ATOM 807 O CYS A 56 -3.689 2.791 13.313 1.00 0.00 O ATOM 808 CB CYS A 56 -5.502 3.479 10.490 1.00 0.00 C ATOM 809 SG CYS A 56 -5.377 2.862 8.792 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.852 4.591 13.089 1.00 0.00 O ATOM 0 H CYS A 56 -3.904 1.597 10.247 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.570 4.406 10.730 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -6.148 2.828 11.079 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.957 4.470 10.497 1.00 0.00 H new