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 44 SER OG : rot -4:sc= 1.73 USER MOD Set 1.2: A 47 THR OG1 : rot -24:sc= 0.521 USER MOD Set 2.1: A 33 ASN : amide:sc= -4.81! C(o=-5.3!,f=-12!) USER MOD Set 2.2: A 36 ASN :FLIP amide:sc= -0.522 F(o=-6,f=-5.3) USER MOD Set 3.1: A 17 THR OG1 : rot 71:sc= -2.31! USER MOD Set 3.2: A 34 LYS NZ :NH3+ 161:sc= 1.05 (180deg=0.869) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 90:sc= -1.73! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 150:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -2.35! C(o=-2.4!,f=-1.9!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -28:sc= 0.745 USER MOD Single : A 31 TYR OH : rot 165:sc= -0.46 USER MOD Single : A 39 ASN : amide:sc= -9.1! C(o=-9.1!,f=-17!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot 2:sc= 1.27 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -9.07! C(o=-9.1!,f=-9.9!) USER MOD Single : A 55 LYS NZ :NH3+ -163:sc=-0.00826 (180deg=-0.292) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 3.966 4.500 -2.383 1.00 0.00 N ATOM 70 CA VAL A 6 4.748 3.239 -2.517 1.00 0.00 C ATOM 71 C VAL A 6 4.733 2.765 -3.967 1.00 0.00 C ATOM 72 O VAL A 6 4.656 1.585 -4.239 1.00 0.00 O ATOM 73 CB VAL A 6 4.133 2.166 -1.623 1.00 0.00 C ATOM 74 CG1 VAL A 6 5.057 0.948 -1.571 1.00 0.00 C ATOM 75 CG2 VAL A 6 3.946 2.726 -0.212 1.00 0.00 C ATOM 0 HA VAL A 6 5.779 3.423 -2.215 1.00 0.00 H new ATOM 0 HB VAL A 6 3.166 1.868 -2.028 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.615 0.183 -0.932 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.189 0.549 -2.576 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.026 1.243 -1.167 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.507 1.961 0.428 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.913 3.025 0.192 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.285 3.592 -0.249 1.00 0.00 H new ATOM 85 N ASP A 7 4.817 3.696 -4.879 1.00 0.00 N ATOM 86 CA ASP A 7 4.821 3.381 -6.351 1.00 0.00 C ATOM 87 C ASP A 7 4.200 2.008 -6.624 1.00 0.00 C ATOM 88 O ASP A 7 4.842 0.986 -6.474 1.00 0.00 O ATOM 89 CB ASP A 7 6.259 3.397 -6.874 1.00 0.00 C ATOM 90 CG ASP A 7 6.275 2.922 -8.328 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.268 3.090 -8.997 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.294 2.399 -8.749 1.00 0.00 O ATOM 0 H ASP A 7 4.885 4.691 -4.666 1.00 0.00 H new ATOM 0 HA ASP A 7 4.227 4.138 -6.863 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.672 4.403 -6.804 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.888 2.751 -6.262 1.00 0.00 H new ATOM 97 N CYS A 8 2.960 1.975 -7.023 1.00 0.00 N ATOM 98 CA CYS A 8 2.302 0.666 -7.300 1.00 0.00 C ATOM 99 C CYS A 8 1.811 0.629 -8.750 1.00 0.00 C ATOM 100 O CYS A 8 0.628 0.555 -9.014 1.00 0.00 O ATOM 101 CB CYS A 8 1.120 0.495 -6.346 1.00 0.00 C ATOM 102 SG CYS A 8 1.624 1.004 -4.682 1.00 0.00 S ATOM 0 H CYS A 8 2.373 2.796 -7.170 1.00 0.00 H new ATOM 0 HA CYS A 8 3.015 -0.145 -7.150 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.275 1.095 -6.683 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.790 -0.544 -6.338 1.00 0.00 H new ATOM 107 N SER A 9 2.716 0.675 -9.690 1.00 0.00 N ATOM 108 CA SER A 9 2.309 0.638 -11.124 1.00 0.00 C ATOM 109 C SER A 9 2.288 -0.813 -11.607 1.00 0.00 C ATOM 110 O SER A 9 1.752 -1.125 -12.652 1.00 0.00 O ATOM 111 CB SER A 9 3.309 1.437 -11.960 1.00 0.00 C ATOM 112 OG SER A 9 2.750 2.705 -12.278 1.00 0.00 O ATOM 0 H SER A 9 3.721 0.737 -9.526 1.00 0.00 H new ATOM 0 HA SER A 9 1.316 1.074 -11.232 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.240 1.566 -11.409 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.552 0.895 -12.874 1.00 0.00 H new ATOM 0 HG SER A 9 3.390 3.220 -12.813 1.00 0.00 H new ATOM 118 N GLU A 10 2.881 -1.698 -10.857 1.00 0.00 N ATOM 119 CA GLU A 10 2.916 -3.130 -11.267 1.00 0.00 C ATOM 120 C GLU A 10 1.938 -3.944 -10.415 1.00 0.00 C ATOM 121 O GLU A 10 2.191 -5.087 -10.090 1.00 0.00 O ATOM 122 CB GLU A 10 4.333 -3.677 -11.067 1.00 0.00 C ATOM 123 CG GLU A 10 5.358 -2.561 -11.294 1.00 0.00 C ATOM 124 CD GLU A 10 5.006 -1.788 -12.566 1.00 0.00 C ATOM 125 OE1 GLU A 10 4.693 -2.427 -13.556 1.00 0.00 O ATOM 126 OE2 GLU A 10 5.054 -0.570 -12.527 1.00 0.00 O ATOM 0 H GLU A 10 3.346 -1.491 -9.973 1.00 0.00 H new ATOM 0 HA GLU A 10 2.630 -3.209 -12.316 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.438 -4.080 -10.060 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.517 -4.498 -11.760 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.370 -1.886 -10.438 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.358 -2.985 -11.380 1.00 0.00 H new ATOM 133 N TYR A 11 0.824 -3.370 -10.046 1.00 0.00 N ATOM 134 CA TYR A 11 -0.155 -4.108 -9.223 1.00 0.00 C ATOM 135 C TYR A 11 -1.432 -4.333 -10.049 1.00 0.00 C ATOM 136 O TYR A 11 -1.637 -3.686 -11.057 1.00 0.00 O ATOM 137 CB TYR A 11 -0.446 -3.285 -7.968 1.00 0.00 C ATOM 138 CG TYR A 11 0.670 -3.511 -6.974 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.840 -2.746 -7.058 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.544 -4.489 -5.979 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.882 -2.955 -6.147 1.00 0.00 C ATOM 142 CE2 TYR A 11 1.591 -4.699 -5.068 1.00 0.00 C ATOM 143 CZ TYR A 11 2.757 -3.932 -5.153 1.00 0.00 C ATOM 144 OH TYR A 11 3.787 -4.138 -4.258 1.00 0.00 O ATOM 0 H TYR A 11 0.556 -2.415 -10.285 1.00 0.00 H new ATOM 0 HA TYR A 11 0.236 -5.081 -8.924 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.521 -2.227 -8.218 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.403 -3.579 -7.536 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.938 -1.994 -7.827 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.357 -5.080 -5.913 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.782 -2.362 -6.211 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.496 -5.453 -4.301 1.00 0.00 H new ATOM 0 HH TYR A 11 3.662 -3.560 -3.477 1.00 0.00 H new ATOM 154 N PRO A 12 -2.228 -5.274 -9.616 1.00 0.00 N ATOM 155 CA PRO A 12 -1.955 -6.043 -8.392 1.00 0.00 C ATOM 156 C PRO A 12 -0.814 -7.044 -8.604 1.00 0.00 C ATOM 157 O PRO A 12 -0.285 -7.185 -9.689 1.00 0.00 O ATOM 158 CB PRO A 12 -3.270 -6.777 -8.127 1.00 0.00 C ATOM 159 CG PRO A 12 -4.002 -6.851 -9.489 1.00 0.00 C ATOM 160 CD PRO A 12 -3.458 -5.681 -10.325 1.00 0.00 C ATOM 0 HA PRO A 12 -1.642 -5.408 -7.563 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.086 -7.775 -7.729 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.871 -6.245 -7.390 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.813 -7.804 -9.982 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.081 -6.768 -9.357 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.245 -5.988 -11.349 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.176 -4.863 -10.380 1.00 0.00 H new ATOM 168 N LYS A 13 -0.428 -7.728 -7.561 1.00 0.00 N ATOM 169 CA LYS A 13 0.684 -8.712 -7.675 1.00 0.00 C ATOM 170 C LYS A 13 0.215 -10.079 -7.160 1.00 0.00 C ATOM 171 O LYS A 13 -0.553 -10.153 -6.221 1.00 0.00 O ATOM 172 CB LYS A 13 1.856 -8.225 -6.827 1.00 0.00 C ATOM 173 CG LYS A 13 3.044 -7.898 -7.732 1.00 0.00 C ATOM 174 CD LYS A 13 4.345 -8.095 -6.954 1.00 0.00 C ATOM 175 CE LYS A 13 5.498 -8.299 -7.939 1.00 0.00 C ATOM 176 NZ LYS A 13 6.678 -8.851 -7.215 1.00 0.00 N ATOM 0 H LYS A 13 -0.838 -7.646 -6.631 1.00 0.00 H new ATOM 0 HA LYS A 13 0.990 -8.808 -8.717 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.565 -7.341 -6.259 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.137 -8.990 -6.104 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.033 -8.541 -8.612 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.972 -6.870 -8.088 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.540 -7.228 -6.323 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.260 -8.957 -6.293 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.195 -8.980 -8.734 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.758 -7.352 -8.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.462 -8.990 -7.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.971 -8.186 -6.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.425 -9.763 -6.784 1.00 0.00 H new ATOM 190 N PRO A 14 0.688 -11.126 -7.799 1.00 0.00 N ATOM 191 CA PRO A 14 0.330 -12.516 -7.436 1.00 0.00 C ATOM 192 C PRO A 14 1.122 -12.991 -6.213 1.00 0.00 C ATOM 193 O PRO A 14 1.169 -14.166 -5.905 1.00 0.00 O ATOM 194 CB PRO A 14 0.715 -13.316 -8.681 1.00 0.00 C ATOM 195 CG PRO A 14 1.770 -12.472 -9.435 1.00 0.00 C ATOM 196 CD PRO A 14 1.607 -11.022 -8.954 1.00 0.00 C ATOM 0 HA PRO A 14 -0.720 -12.626 -7.164 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.121 -14.290 -8.407 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.157 -13.500 -9.309 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.776 -12.837 -9.228 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.621 -12.541 -10.513 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.564 -10.588 -8.664 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.193 -10.386 -9.737 1.00 0.00 H new ATOM 204 N ALA A 15 1.738 -12.084 -5.518 1.00 0.00 N ATOM 205 CA ALA A 15 2.525 -12.461 -4.309 1.00 0.00 C ATOM 206 C ALA A 15 2.634 -11.240 -3.395 1.00 0.00 C ATOM 207 O ALA A 15 2.788 -10.127 -3.858 1.00 0.00 O ATOM 208 CB ALA A 15 3.926 -12.911 -4.730 1.00 0.00 C ATOM 0 H ALA A 15 1.733 -11.087 -5.734 1.00 0.00 H new ATOM 0 HA ALA A 15 2.030 -13.277 -3.783 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.501 -13.186 -3.846 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.847 -13.772 -5.394 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.429 -12.096 -5.250 1.00 0.00 H new ATOM 214 N CYS A 16 2.547 -11.422 -2.104 1.00 0.00 N ATOM 215 CA CYS A 16 2.641 -10.240 -1.199 1.00 0.00 C ATOM 216 C CYS A 16 3.871 -10.331 -0.311 1.00 0.00 C ATOM 217 O CYS A 16 4.113 -9.476 0.518 1.00 0.00 O ATOM 218 CB CYS A 16 1.393 -10.151 -0.327 1.00 0.00 C ATOM 219 SG CYS A 16 0.613 -8.536 -0.547 1.00 0.00 S ATOM 0 H CYS A 16 2.417 -12.322 -1.643 1.00 0.00 H new ATOM 0 HA CYS A 16 2.722 -9.346 -1.818 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.693 -10.943 -0.594 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.657 -10.299 0.720 1.00 0.00 H new ATOM 224 N THR A 17 4.651 -11.348 -0.498 1.00 0.00 N ATOM 225 CA THR A 17 5.918 -11.541 0.288 1.00 0.00 C ATOM 226 C THR A 17 5.677 -11.831 1.768 1.00 0.00 C ATOM 227 O THR A 17 6.540 -12.321 2.468 1.00 0.00 O ATOM 228 CB THR A 17 6.806 -10.308 0.158 1.00 0.00 C ATOM 229 OG1 THR A 17 6.101 -9.224 -0.429 1.00 0.00 O ATOM 230 CG2 THR A 17 7.966 -10.665 -0.734 1.00 0.00 C ATOM 0 H THR A 17 4.468 -12.083 -1.181 1.00 0.00 H new ATOM 0 HA THR A 17 6.409 -12.417 -0.136 1.00 0.00 H new ATOM 0 HB THR A 17 7.139 -10.004 1.150 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.434 -8.886 0.204 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.619 -9.800 -0.845 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.526 -11.488 -0.290 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.593 -10.966 -1.713 1.00 0.00 H new ATOM 238 N LEU A 18 4.523 -11.544 2.229 1.00 0.00 N ATOM 239 CA LEU A 18 4.160 -11.790 3.637 1.00 0.00 C ATOM 240 C LEU A 18 4.863 -10.800 4.580 1.00 0.00 C ATOM 241 O LEU A 18 4.547 -10.732 5.753 1.00 0.00 O ATOM 242 CB LEU A 18 4.543 -13.209 3.995 1.00 0.00 C ATOM 243 CG LEU A 18 3.274 -14.026 4.210 1.00 0.00 C ATOM 244 CD1 LEU A 18 3.445 -15.409 3.578 1.00 0.00 C ATOM 245 CD2 LEU A 18 3.006 -14.175 5.709 1.00 0.00 C ATOM 0 H LEU A 18 3.777 -11.130 1.670 1.00 0.00 H new ATOM 0 HA LEU A 18 3.086 -11.647 3.755 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.144 -13.649 3.199 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.154 -13.218 4.898 1.00 0.00 H new ATOM 0 HG LEU A 18 2.431 -13.516 3.743 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.538 -15.994 3.731 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.630 -15.300 2.509 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.289 -15.919 4.042 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.098 -14.759 5.860 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.847 -14.683 6.180 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.881 -13.189 6.156 1.00 0.00 H new ATOM 257 N GLU A 19 5.792 -10.019 4.095 1.00 0.00 N ATOM 258 CA GLU A 19 6.467 -9.044 4.983 1.00 0.00 C ATOM 259 C GLU A 19 5.405 -8.113 5.548 1.00 0.00 C ATOM 260 O GLU A 19 4.587 -7.573 4.831 1.00 0.00 O ATOM 261 CB GLU A 19 7.494 -8.243 4.188 1.00 0.00 C ATOM 262 CG GLU A 19 6.782 -7.474 3.076 1.00 0.00 C ATOM 263 CD GLU A 19 7.484 -7.733 1.743 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.496 -8.416 1.750 1.00 0.00 O ATOM 265 OE2 GLU A 19 6.997 -7.247 0.736 1.00 0.00 O ATOM 0 H GLU A 19 6.108 -10.018 3.125 1.00 0.00 H new ATOM 0 HA GLU A 19 6.985 -9.560 5.791 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.021 -7.551 4.845 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.243 -8.911 3.762 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.739 -7.785 3.016 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.785 -6.407 3.299 1.00 0.00 H new ATOM 272 N TYR A 20 5.392 -7.948 6.830 1.00 0.00 N ATOM 273 CA TYR A 20 4.355 -7.082 7.453 1.00 0.00 C ATOM 274 C TYR A 20 4.811 -5.627 7.538 1.00 0.00 C ATOM 275 O TYR A 20 5.818 -5.291 8.131 1.00 0.00 O ATOM 276 CB TYR A 20 4.020 -7.591 8.848 1.00 0.00 C ATOM 277 CG TYR A 20 2.740 -6.947 9.317 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.582 -7.054 8.538 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.708 -6.244 10.527 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.392 -6.458 8.966 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.516 -5.648 10.957 1.00 0.00 C ATOM 282 CZ TYR A 20 0.358 -5.755 10.177 1.00 0.00 C ATOM 283 OH TYR A 20 -0.815 -5.168 10.602 1.00 0.00 O ATOM 0 H TYR A 20 6.053 -8.373 7.480 1.00 0.00 H new ATOM 0 HA TYR A 20 3.468 -7.124 6.820 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.912 -8.676 8.836 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.832 -7.359 9.537 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.608 -7.598 7.605 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.601 -6.161 11.128 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.500 -6.540 8.363 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.490 -5.106 11.891 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.836 -5.151 11.582 1.00 0.00 H new ATOM 293 N ARG A 21 4.027 -4.775 6.957 1.00 0.00 N ATOM 294 CA ARG A 21 4.298 -3.308 6.967 1.00 0.00 C ATOM 295 C ARG A 21 2.985 -2.609 6.603 1.00 0.00 C ATOM 296 O ARG A 21 2.758 -2.277 5.459 1.00 0.00 O ATOM 297 CB ARG A 21 5.385 -2.956 5.945 1.00 0.00 C ATOM 298 CG ARG A 21 5.173 -3.752 4.655 1.00 0.00 C ATOM 299 CD ARG A 21 6.530 -4.048 4.013 1.00 0.00 C ATOM 300 NE ARG A 21 7.465 -2.918 4.278 1.00 0.00 N ATOM 301 CZ ARG A 21 8.542 -3.113 4.988 1.00 0.00 C ATOM 302 NH1 ARG A 21 8.550 -4.018 5.928 1.00 0.00 N ATOM 303 NH2 ARG A 21 9.612 -2.401 4.758 1.00 0.00 N ATOM 0 H ARG A 21 3.178 -5.039 6.456 1.00 0.00 H new ATOM 0 HA ARG A 21 4.653 -2.988 7.947 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.361 -1.888 5.730 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.369 -3.175 6.359 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.649 -4.683 4.871 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.547 -3.187 3.964 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.940 -4.974 4.415 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.412 -4.192 2.939 1.00 0.00 H new ATOM 0 HE ARG A 21 7.263 -1.991 3.904 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.714 -4.574 6.108 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.392 -4.170 6.483 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.605 -1.693 4.024 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.454 -2.553 5.313 1.00 0.00 H new ATOM 317 N PRO A 22 2.138 -2.452 7.582 1.00 0.00 N ATOM 318 CA PRO A 22 0.795 -1.869 7.387 1.00 0.00 C ATOM 319 C PRO A 22 0.828 -0.409 6.947 1.00 0.00 C ATOM 320 O PRO A 22 1.282 0.450 7.664 1.00 0.00 O ATOM 321 CB PRO A 22 0.127 -2.030 8.758 1.00 0.00 C ATOM 322 CG PRO A 22 1.272 -2.207 9.778 1.00 0.00 C ATOM 323 CD PRO A 22 2.452 -2.795 8.986 1.00 0.00 C ATOM 0 HA PRO A 22 0.255 -2.368 6.583 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.479 -1.157 9.001 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.539 -2.893 8.767 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.542 -1.254 10.232 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.974 -2.873 10.588 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.401 -2.362 9.301 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.531 -3.873 9.127 1.00 0.00 H new ATOM 331 N LEU A 23 0.322 -0.121 5.771 1.00 0.00 N ATOM 332 CA LEU A 23 0.291 1.290 5.300 1.00 0.00 C ATOM 333 C LEU A 23 -1.162 1.775 5.367 1.00 0.00 C ATOM 334 O LEU A 23 -2.074 1.053 5.009 1.00 0.00 O ATOM 335 CB LEU A 23 0.811 1.346 3.867 1.00 0.00 C ATOM 336 CG LEU A 23 2.078 0.498 3.772 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.990 -0.404 2.550 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.296 1.408 3.643 1.00 0.00 C ATOM 0 H LEU A 23 -0.069 -0.804 5.122 1.00 0.00 H new ATOM 0 HA LEU A 23 0.919 1.928 5.921 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.055 0.974 3.176 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.024 2.376 3.582 1.00 0.00 H new ATOM 0 HG LEU A 23 2.175 -0.110 4.671 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.893 -1.010 2.480 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.121 -1.056 2.641 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.893 0.207 1.653 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.199 0.801 3.575 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.201 2.018 2.745 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.360 2.057 4.517 1.00 0.00 H new ATOM 350 N CYS A 24 -1.400 2.966 5.855 1.00 0.00 N ATOM 351 CA CYS A 24 -2.815 3.437 5.969 1.00 0.00 C ATOM 352 C CYS A 24 -3.203 4.350 4.802 1.00 0.00 C ATOM 353 O CYS A 24 -2.734 5.459 4.675 1.00 0.00 O ATOM 354 CB CYS A 24 -3.013 4.170 7.300 1.00 0.00 C ATOM 355 SG CYS A 24 -4.018 3.121 8.373 1.00 0.00 S ATOM 0 H CYS A 24 -0.689 3.624 6.175 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.464 2.562 5.934 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.050 4.380 7.766 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.504 5.129 7.137 1.00 0.00 H new ATOM 360 N GLY A 25 -4.090 3.877 3.971 1.00 0.00 N ATOM 361 CA GLY A 25 -4.573 4.673 2.807 1.00 0.00 C ATOM 362 C GLY A 25 -5.021 6.060 3.275 1.00 0.00 C ATOM 363 O GLY A 25 -5.048 6.345 4.455 1.00 0.00 O ATOM 0 H GLY A 25 -4.510 2.951 4.052 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.779 4.768 2.066 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.402 4.158 2.322 1.00 0.00 H new ATOM 367 N SER A 26 -5.399 6.914 2.365 1.00 0.00 N ATOM 368 CA SER A 26 -5.872 8.264 2.777 1.00 0.00 C ATOM 369 C SER A 26 -7.254 8.103 3.408 1.00 0.00 C ATOM 370 O SER A 26 -7.694 8.919 4.194 1.00 0.00 O ATOM 371 CB SER A 26 -5.959 9.190 1.560 1.00 0.00 C ATOM 372 OG SER A 26 -6.755 10.321 1.886 1.00 0.00 O ATOM 0 H SER A 26 -5.401 6.737 1.360 1.00 0.00 H new ATOM 0 HA SER A 26 -5.175 8.705 3.490 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.961 9.508 1.259 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.393 8.657 0.714 1.00 0.00 H new ATOM 0 HG SER A 26 -6.811 10.916 1.110 1.00 0.00 H new ATOM 378 N ASP A 27 -7.931 7.035 3.078 1.00 0.00 N ATOM 379 CA ASP A 27 -9.277 6.785 3.663 1.00 0.00 C ATOM 380 C ASP A 27 -9.108 6.285 5.101 1.00 0.00 C ATOM 381 O ASP A 27 -10.067 6.113 5.826 1.00 0.00 O ATOM 382 CB ASP A 27 -10.001 5.723 2.834 1.00 0.00 C ATOM 383 CG ASP A 27 -9.159 4.445 2.796 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.964 3.857 3.846 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.726 4.078 1.717 1.00 0.00 O ATOM 0 H ASP A 27 -7.606 6.322 2.425 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.861 7.705 3.659 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.980 5.514 3.266 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.171 6.090 1.822 1.00 0.00 H new ATOM 390 N ASN A 28 -7.886 6.057 5.513 1.00 0.00 N ATOM 391 CA ASN A 28 -7.621 5.576 6.898 1.00 0.00 C ATOM 392 C ASN A 28 -7.821 4.062 6.983 1.00 0.00 C ATOM 393 O ASN A 28 -8.181 3.533 8.016 1.00 0.00 O ATOM 394 CB ASN A 28 -8.558 6.282 7.880 1.00 0.00 C ATOM 395 CG ASN A 28 -8.657 7.765 7.515 1.00 0.00 C ATOM 396 OD1 ASN A 28 -7.660 8.458 7.467 1.00 0.00 O ATOM 397 ND2 ASN A 28 -9.826 8.284 7.255 1.00 0.00 N ATOM 0 H ASN A 28 -7.053 6.186 4.939 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.588 5.807 7.158 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.546 5.823 7.851 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.185 6.171 8.898 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.903 9.272 7.011 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.663 7.702 7.295 1.00 0.00 H new ATOM 404 N LYS A 29 -7.571 3.357 5.915 1.00 0.00 N ATOM 405 CA LYS A 29 -7.722 1.881 5.944 1.00 0.00 C ATOM 406 C LYS A 29 -6.327 1.260 6.049 1.00 0.00 C ATOM 407 O LYS A 29 -5.368 1.794 5.535 1.00 0.00 O ATOM 408 CB LYS A 29 -8.407 1.423 4.656 1.00 0.00 C ATOM 409 CG LYS A 29 -8.283 -0.090 4.529 1.00 0.00 C ATOM 410 CD LYS A 29 -9.673 -0.707 4.352 1.00 0.00 C ATOM 411 CE LYS A 29 -9.718 -1.503 3.047 1.00 0.00 C ATOM 412 NZ LYS A 29 -10.280 -2.858 3.310 1.00 0.00 N ATOM 0 H LYS A 29 -7.268 3.744 5.021 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.328 1.571 6.795 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.458 1.713 4.666 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.950 1.910 3.795 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.651 -0.343 3.678 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.802 -0.501 5.416 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.903 -1.358 5.195 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.431 0.076 4.338 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.329 -0.981 2.311 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.716 -1.589 2.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.311 -3.399 2.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.680 -3.355 3.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.243 -2.766 3.693 1.00 0.00 H new ATOM 426 N THR A 30 -6.190 0.152 6.722 1.00 0.00 N ATOM 427 CA THR A 30 -4.836 -0.459 6.854 1.00 0.00 C ATOM 428 C THR A 30 -4.654 -1.578 5.829 1.00 0.00 C ATOM 429 O THR A 30 -5.564 -2.332 5.542 1.00 0.00 O ATOM 430 CB THR A 30 -4.666 -1.029 8.269 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.800 0.016 9.225 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.281 -1.669 8.403 1.00 0.00 C ATOM 0 H THR A 30 -6.947 -0.353 7.182 1.00 0.00 H new ATOM 0 HA THR A 30 -4.085 0.310 6.674 1.00 0.00 H new ATOM 0 HB THR A 30 -5.433 -1.783 8.447 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.529 0.866 8.820 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.163 -2.073 9.408 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.180 -2.473 7.674 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.513 -0.917 8.222 1.00 0.00 H new ATOM 440 N TYR A 31 -3.469 -1.709 5.299 1.00 0.00 N ATOM 441 CA TYR A 31 -3.198 -2.793 4.322 1.00 0.00 C ATOM 442 C TYR A 31 -2.007 -3.584 4.858 1.00 0.00 C ATOM 443 O TYR A 31 -0.982 -3.023 5.179 1.00 0.00 O ATOM 444 CB TYR A 31 -2.892 -2.214 2.933 1.00 0.00 C ATOM 445 CG TYR A 31 -4.144 -2.271 2.088 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.772 -3.498 1.841 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.684 -1.091 1.561 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.936 -3.544 1.064 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.849 -1.138 0.787 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.474 -2.365 0.538 1.00 0.00 C ATOM 451 OH TYR A 31 -7.623 -2.412 -0.225 1.00 0.00 O ATOM 0 H TYR A 31 -2.673 -1.105 5.505 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.069 -3.438 4.207 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.545 -1.185 3.023 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.091 -2.780 2.457 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.359 -4.408 2.250 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.201 -0.144 1.752 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.419 -4.491 0.871 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.266 -0.228 0.382 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.996 -1.510 -0.311 1.00 0.00 H new ATOM 461 N GLY A 32 -2.163 -4.872 5.010 1.00 0.00 N ATOM 462 CA GLY A 32 -1.080 -5.710 5.599 1.00 0.00 C ATOM 463 C GLY A 32 0.315 -5.214 5.213 1.00 0.00 C ATOM 464 O GLY A 32 1.183 -5.105 6.055 1.00 0.00 O ATOM 0 H GLY A 32 -3.005 -5.384 4.748 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.175 -5.711 6.685 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.201 -6.741 5.267 1.00 0.00 H new ATOM 468 N ASN A 33 0.562 -4.920 3.969 1.00 0.00 N ATOM 469 CA ASN A 33 1.928 -4.449 3.606 1.00 0.00 C ATOM 470 C ASN A 33 1.913 -3.628 2.318 1.00 0.00 C ATOM 471 O ASN A 33 0.881 -3.201 1.843 1.00 0.00 O ATOM 472 CB ASN A 33 2.868 -5.649 3.466 1.00 0.00 C ATOM 473 CG ASN A 33 2.300 -6.648 2.465 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.210 -6.473 1.958 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.006 -7.699 2.160 1.00 0.00 N ATOM 0 H ASN A 33 -0.106 -4.983 3.201 1.00 0.00 H new ATOM 0 HA ASN A 33 2.289 -3.800 4.404 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.852 -5.313 3.138 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.002 -6.130 4.435 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.644 -8.380 1.492 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.921 -7.841 2.589 1.00 0.00 H new ATOM 482 N LYS A 34 3.075 -3.371 1.784 1.00 0.00 N ATOM 483 CA LYS A 34 3.194 -2.536 0.558 1.00 0.00 C ATOM 484 C LYS A 34 2.385 -3.098 -0.606 1.00 0.00 C ATOM 485 O LYS A 34 1.828 -2.350 -1.379 1.00 0.00 O ATOM 486 CB LYS A 34 4.664 -2.455 0.156 1.00 0.00 C ATOM 487 CG LYS A 34 5.248 -3.870 0.054 1.00 0.00 C ATOM 488 CD LYS A 34 5.746 -4.114 -1.374 1.00 0.00 C ATOM 489 CE LYS A 34 5.080 -5.369 -1.942 1.00 0.00 C ATOM 490 NZ LYS A 34 5.835 -6.575 -1.498 1.00 0.00 N ATOM 0 H LYS A 34 3.963 -3.711 2.153 1.00 0.00 H new ATOM 0 HA LYS A 34 2.796 -1.547 0.787 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.762 -1.940 -0.800 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.221 -1.873 0.890 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.068 -3.989 0.762 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.490 -4.608 0.318 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.517 -3.253 -2.002 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.830 -4.232 -1.377 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.045 -5.429 -1.604 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.058 -5.321 -3.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.233 -7.417 -1.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.686 -6.687 -2.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.113 -6.463 -0.502 1.00 0.00 H new ATOM 504 N CYS A 35 2.316 -4.384 -0.764 1.00 0.00 N ATOM 505 CA CYS A 35 1.541 -4.924 -1.891 1.00 0.00 C ATOM 506 C CYS A 35 0.057 -4.848 -1.544 1.00 0.00 C ATOM 507 O CYS A 35 -0.717 -4.274 -2.272 1.00 0.00 O ATOM 508 CB CYS A 35 1.953 -6.367 -2.160 1.00 0.00 C ATOM 509 SG CYS A 35 2.174 -7.261 -0.608 1.00 0.00 S ATOM 0 H CYS A 35 2.762 -5.077 -0.162 1.00 0.00 H new ATOM 0 HA CYS A 35 1.734 -4.341 -2.791 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.194 -6.861 -2.766 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.880 -6.386 -2.733 1.00 0.00 H new ATOM 514 N ASN A 36 -0.349 -5.401 -0.430 1.00 0.00 N ATOM 515 CA ASN A 36 -1.788 -5.321 -0.058 1.00 0.00 C ATOM 516 C ASN A 36 -2.248 -3.860 -0.163 1.00 0.00 C ATOM 517 O ASN A 36 -3.409 -3.577 -0.382 1.00 0.00 O ATOM 518 CB ASN A 36 -1.975 -5.811 1.375 1.00 0.00 C ATOM 519 CG ASN A 36 -2.342 -7.292 1.362 1.00 0.00 C ATOM 520 OD1 ASN A 36 -1.414 -8.167 1.614 1.00 0.00 O flip ATOM 521 ND2 ASN A 36 -3.477 -7.652 1.120 1.00 0.00 N flip ATOM 0 H ASN A 36 0.248 -5.899 0.230 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.377 -5.945 -0.730 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.059 -5.657 1.946 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.758 -5.235 1.868 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -4.200 -6.960 0.923 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.706 -8.646 1.114 1.00 0.00 H new ATOM 528 N PHE A 37 -1.337 -2.931 -0.005 1.00 0.00 N ATOM 529 CA PHE A 37 -1.700 -1.486 -0.090 1.00 0.00 C ATOM 530 C PHE A 37 -1.634 -1.031 -1.529 1.00 0.00 C ATOM 531 O PHE A 37 -2.387 -0.198 -1.997 1.00 0.00 O ATOM 532 CB PHE A 37 -0.686 -0.679 0.715 1.00 0.00 C ATOM 533 CG PHE A 37 -1.101 0.753 0.730 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.079 1.227 1.592 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.482 1.601 -0.177 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.441 2.577 1.547 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.834 2.950 -0.228 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.818 3.441 0.637 1.00 0.00 C ATOM 0 H PHE A 37 -0.351 -3.115 0.180 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.707 -1.340 0.300 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.624 -1.063 1.733 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.307 -0.778 0.276 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.557 0.559 2.293 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.274 1.216 -0.845 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.202 2.954 2.215 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.350 3.611 -0.931 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.097 4.484 0.603 1.00 0.00 H new ATOM 548 N CYS A 38 -0.702 -1.575 -2.202 1.00 0.00 N ATOM 549 CA CYS A 38 -0.475 -1.212 -3.628 1.00 0.00 C ATOM 550 C CYS A 38 -1.637 -1.678 -4.499 1.00 0.00 C ATOM 551 O CYS A 38 -1.933 -1.073 -5.501 1.00 0.00 O ATOM 552 CB CYS A 38 0.821 -1.845 -4.127 1.00 0.00 C ATOM 553 SG CYS A 38 2.196 -0.719 -3.798 1.00 0.00 S ATOM 0 H CYS A 38 -0.060 -2.277 -1.833 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.402 -0.127 -3.695 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.989 -2.799 -3.628 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.752 -2.051 -5.195 1.00 0.00 H new ATOM 558 N ASN A 39 -2.307 -2.733 -4.131 1.00 0.00 N ATOM 559 CA ASN A 39 -3.451 -3.194 -4.963 1.00 0.00 C ATOM 560 C ASN A 39 -4.579 -2.183 -4.810 1.00 0.00 C ATOM 561 O ASN A 39 -5.289 -1.882 -5.747 1.00 0.00 O ATOM 562 CB ASN A 39 -3.947 -4.578 -4.513 1.00 0.00 C ATOM 563 CG ASN A 39 -2.933 -5.247 -3.590 1.00 0.00 C ATOM 564 OD1 ASN A 39 -2.911 -4.971 -2.412 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.092 -6.118 -4.076 1.00 0.00 N ATOM 0 H ASN A 39 -2.115 -3.291 -3.299 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.130 -3.274 -6.001 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.902 -4.476 -3.998 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.121 -5.208 -5.386 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.413 -6.569 -3.463 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.113 -6.348 -5.069 1.00 0.00 H new ATOM 572 N ALA A 40 -4.727 -1.637 -3.635 1.00 0.00 N ATOM 573 CA ALA A 40 -5.788 -0.623 -3.413 1.00 0.00 C ATOM 574 C ALA A 40 -5.392 0.644 -4.168 1.00 0.00 C ATOM 575 O ALA A 40 -6.220 1.448 -4.549 1.00 0.00 O ATOM 576 CB ALA A 40 -5.892 -0.319 -1.916 1.00 0.00 C ATOM 0 H ALA A 40 -4.155 -1.852 -2.818 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.751 -0.990 -3.768 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.670 0.426 -1.749 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.142 -1.232 -1.376 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.938 0.066 -1.556 1.00 0.00 H new ATOM 582 N VAL A 41 -4.118 0.813 -4.383 1.00 0.00 N ATOM 583 CA VAL A 41 -3.622 2.013 -5.113 1.00 0.00 C ATOM 584 C VAL A 41 -3.848 1.847 -6.616 1.00 0.00 C ATOM 585 O VAL A 41 -4.195 2.781 -7.309 1.00 0.00 O ATOM 586 CB VAL A 41 -2.124 2.154 -4.858 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.543 3.210 -5.802 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.892 2.563 -3.402 1.00 0.00 C ATOM 0 H VAL A 41 -3.391 0.164 -4.081 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.159 2.895 -4.763 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.628 1.201 -5.043 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.473 3.311 -5.620 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.708 2.905 -6.835 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.033 4.167 -5.623 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.822 2.664 -3.218 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.385 3.516 -3.209 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.303 1.801 -2.740 1.00 0.00 H new ATOM 598 N VAL A 42 -3.629 0.671 -7.128 1.00 0.00 N ATOM 599 CA VAL A 42 -3.800 0.446 -8.580 1.00 0.00 C ATOM 600 C VAL A 42 -5.270 0.144 -8.892 1.00 0.00 C ATOM 601 O VAL A 42 -5.691 0.179 -10.031 1.00 0.00 O ATOM 602 CB VAL A 42 -2.910 -0.726 -8.998 1.00 0.00 C ATOM 603 CG1 VAL A 42 -3.044 -1.870 -7.994 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.327 -1.218 -10.372 1.00 0.00 C ATOM 0 H VAL A 42 -3.337 -0.148 -6.595 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.512 1.339 -9.136 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.874 -0.389 -9.026 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.407 -2.699 -8.300 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.740 -1.524 -7.006 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.081 -2.203 -7.958 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.692 -2.053 -10.668 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.366 -1.546 -10.341 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.223 -0.409 -11.095 1.00 0.00 H new ATOM 614 N GLU A 43 -6.058 -0.128 -7.889 1.00 0.00 N ATOM 615 CA GLU A 43 -7.497 -0.401 -8.133 1.00 0.00 C ATOM 616 C GLU A 43 -8.260 0.913 -8.017 1.00 0.00 C ATOM 617 O GLU A 43 -9.247 1.139 -8.689 1.00 0.00 O ATOM 618 CB GLU A 43 -8.040 -1.391 -7.097 1.00 0.00 C ATOM 619 CG GLU A 43 -7.670 -0.961 -5.698 1.00 0.00 C ATOM 620 CD GLU A 43 -8.897 -0.359 -5.009 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.815 0.030 -5.712 1.00 0.00 O ATOM 622 OE2 GLU A 43 -8.896 -0.293 -3.790 1.00 0.00 O ATOM 0 H GLU A 43 -5.766 -0.172 -6.913 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.621 -0.834 -9.126 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.124 -1.459 -7.186 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.641 -2.386 -7.294 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.302 -1.815 -5.129 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.863 -0.229 -5.732 1.00 0.00 H new ATOM 629 N SER A 44 -7.806 1.782 -7.155 1.00 0.00 N ATOM 630 CA SER A 44 -8.498 3.086 -6.973 1.00 0.00 C ATOM 631 C SER A 44 -7.913 4.124 -7.932 1.00 0.00 C ATOM 632 O SER A 44 -8.050 5.312 -7.725 1.00 0.00 O ATOM 633 CB SER A 44 -8.309 3.565 -5.534 1.00 0.00 C ATOM 634 OG SER A 44 -8.634 4.947 -5.454 1.00 0.00 O ATOM 0 H SER A 44 -6.983 1.643 -6.568 1.00 0.00 H new ATOM 0 HA SER A 44 -9.560 2.960 -7.183 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.945 2.990 -4.860 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.279 3.403 -5.216 1.00 0.00 H new ATOM 0 HG SER A 44 -8.846 5.286 -6.349 1.00 0.00 H new ATOM 640 N ASN A 45 -7.264 3.685 -8.978 1.00 0.00 N ATOM 641 CA ASN A 45 -6.671 4.640 -9.949 1.00 0.00 C ATOM 642 C ASN A 45 -5.561 5.449 -9.273 1.00 0.00 C ATOM 643 O ASN A 45 -5.053 6.408 -9.822 1.00 0.00 O ATOM 644 CB ASN A 45 -7.759 5.575 -10.473 1.00 0.00 C ATOM 645 CG ASN A 45 -8.580 4.854 -11.539 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.395 5.074 -12.720 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.487 3.995 -11.170 1.00 0.00 N ATOM 0 H ASN A 45 -7.120 2.700 -9.199 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.242 4.087 -10.785 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.405 5.893 -9.655 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.309 6.475 -10.892 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.042 3.506 -11.872 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.642 3.811 -10.179 1.00 0.00 H new ATOM 654 N GLY A 46 -5.173 5.062 -8.089 1.00 0.00 N ATOM 655 CA GLY A 46 -4.084 5.795 -7.376 1.00 0.00 C ATOM 656 C GLY A 46 -4.667 6.978 -6.602 1.00 0.00 C ATOM 657 O GLY A 46 -3.955 7.864 -6.173 1.00 0.00 O ATOM 0 H GLY A 46 -5.563 4.268 -7.582 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.569 5.121 -6.692 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.343 6.149 -8.093 1.00 0.00 H new ATOM 661 N THR A 47 -5.953 6.991 -6.409 1.00 0.00 N ATOM 662 CA THR A 47 -6.583 8.106 -5.649 1.00 0.00 C ATOM 663 C THR A 47 -6.668 7.717 -4.172 1.00 0.00 C ATOM 664 O THR A 47 -7.264 8.406 -3.367 1.00 0.00 O ATOM 665 CB THR A 47 -7.988 8.363 -6.195 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.880 7.383 -5.682 1.00 0.00 O ATOM 667 CG2 THR A 47 -7.962 8.286 -7.722 1.00 0.00 C ATOM 0 H THR A 47 -6.599 6.276 -6.745 1.00 0.00 H new ATOM 0 HA THR A 47 -5.985 9.011 -5.755 1.00 0.00 H new ATOM 0 HB THR A 47 -8.324 9.354 -5.889 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.375 6.583 -5.426 1.00 0.00 H new ATOM 0 HG21 THR A 47 -8.963 8.469 -8.113 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.277 9.038 -8.113 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.628 7.296 -8.031 1.00 0.00 H new ATOM 675 N LEU A 48 -6.075 6.611 -3.814 1.00 0.00 N ATOM 676 CA LEU A 48 -6.105 6.155 -2.406 1.00 0.00 C ATOM 677 C LEU A 48 -5.061 6.941 -1.610 1.00 0.00 C ATOM 678 O LEU A 48 -5.382 7.732 -0.755 1.00 0.00 O ATOM 679 CB LEU A 48 -5.803 4.648 -2.419 1.00 0.00 C ATOM 680 CG LEU A 48 -5.057 4.207 -1.162 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.003 4.258 0.026 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.563 2.777 -1.367 1.00 0.00 C ATOM 0 H LEU A 48 -5.565 5.999 -4.451 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.072 6.326 -1.933 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.736 4.091 -2.502 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.208 4.404 -3.299 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.210 4.867 -0.973 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.474 3.944 0.926 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.368 5.277 0.157 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.846 3.590 -0.151 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.027 2.446 -0.477 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.414 2.120 -1.543 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.894 2.743 -2.227 1.00 0.00 H new ATOM 694 N THR A 49 -3.821 6.732 -1.910 1.00 0.00 N ATOM 695 CA THR A 49 -2.715 7.446 -1.218 1.00 0.00 C ATOM 696 C THR A 49 -2.851 7.374 0.285 1.00 0.00 C ATOM 697 O THR A 49 -3.784 7.859 0.874 1.00 0.00 O ATOM 698 CB THR A 49 -2.690 8.896 -1.619 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.823 9.565 -1.082 1.00 0.00 O ATOM 700 CG2 THR A 49 -2.699 8.980 -3.128 1.00 0.00 C ATOM 0 H THR A 49 -3.513 6.076 -2.628 1.00 0.00 H new ATOM 0 HA THR A 49 -1.790 6.952 -1.516 1.00 0.00 H new ATOM 0 HB THR A 49 -1.791 9.375 -1.231 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.353 8.935 -0.550 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.681 10.026 -3.434 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.822 8.470 -3.526 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.601 8.504 -3.514 1.00 0.00 H new ATOM 708 N LEU A 50 -1.886 6.791 0.890 1.00 0.00 N ATOM 709 CA LEU A 50 -1.867 6.654 2.364 1.00 0.00 C ATOM 710 C LEU A 50 -1.448 7.982 3.001 1.00 0.00 C ATOM 711 O LEU A 50 -1.034 8.905 2.329 1.00 0.00 O ATOM 712 CB LEU A 50 -0.902 5.495 2.688 1.00 0.00 C ATOM 713 CG LEU A 50 0.342 5.932 3.468 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.532 4.954 4.608 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.568 5.887 2.552 1.00 0.00 C ATOM 0 H LEU A 50 -1.077 6.387 0.418 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.850 6.423 2.774 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.436 4.740 3.265 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.589 5.023 1.757 1.00 0.00 H new ATOM 0 HG LEU A 50 0.221 6.948 3.843 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.412 5.236 5.186 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.347 4.971 5.253 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.668 3.950 4.207 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.451 6.198 3.110 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.711 4.871 2.185 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.416 6.560 1.708 1.00 0.00 H new ATOM 727 N SER A 51 -1.560 8.076 4.297 1.00 0.00 N ATOM 728 CA SER A 51 -1.180 9.330 4.998 1.00 0.00 C ATOM 729 C SER A 51 0.014 9.051 5.903 1.00 0.00 C ATOM 730 O SER A 51 0.746 9.946 6.276 1.00 0.00 O ATOM 731 CB SER A 51 -2.348 9.794 5.869 1.00 0.00 C ATOM 732 OG SER A 51 -2.441 11.212 5.824 1.00 0.00 O ATOM 0 H SER A 51 -1.902 7.330 4.904 1.00 0.00 H new ATOM 0 HA SER A 51 -0.930 10.097 4.265 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.278 9.347 5.517 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.203 9.461 6.897 1.00 0.00 H new ATOM 0 HG SER A 51 -3.191 11.508 6.381 1.00 0.00 H new ATOM 738 N HIS A 52 0.203 7.818 6.281 1.00 0.00 N ATOM 739 CA HIS A 52 1.334 7.494 7.187 1.00 0.00 C ATOM 740 C HIS A 52 1.599 5.998 7.193 1.00 0.00 C ATOM 741 O HIS A 52 0.695 5.186 7.142 1.00 0.00 O ATOM 742 CB HIS A 52 0.957 7.897 8.596 1.00 0.00 C ATOM 743 CG HIS A 52 -0.278 7.131 8.976 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.349 6.385 10.138 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.479 6.937 8.330 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.547 5.776 10.156 1.00 0.00 C ATOM 747 NE2 HIS A 52 -2.277 6.082 9.081 1.00 0.00 N ATOM 0 H HIS A 52 -0.375 7.025 6.002 1.00 0.00 H new ATOM 0 HA HIS A 52 2.221 8.025 6.842 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.771 7.677 9.287 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.773 8.970 8.651 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.376 6.310 10.852 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.758 7.381 7.386 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.879 5.118 10.945 1.00 0.00 H new ATOM 755 N PHE A 53 2.831 5.631 7.297 1.00 0.00 N ATOM 756 CA PHE A 53 3.167 4.190 7.343 1.00 0.00 C ATOM 757 C PHE A 53 2.583 3.588 8.620 1.00 0.00 C ATOM 758 O PHE A 53 2.206 4.292 9.537 1.00 0.00 O ATOM 759 CB PHE A 53 4.687 4.017 7.325 1.00 0.00 C ATOM 760 CG PHE A 53 5.195 4.261 5.924 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.260 5.567 5.422 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.599 3.183 5.125 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.728 5.795 4.123 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.065 3.413 3.825 1.00 0.00 C ATOM 765 CZ PHE A 53 6.130 4.718 3.325 1.00 0.00 C ATOM 0 H PHE A 53 3.627 6.266 7.353 1.00 0.00 H new ATOM 0 HA PHE A 53 2.747 3.680 6.476 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.153 4.714 8.021 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.955 3.013 7.653 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.949 6.398 6.037 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.551 2.176 5.512 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.779 6.802 3.736 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.374 2.583 3.208 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.491 4.894 2.322 1.00 0.00 H new ATOM 775 N GLY A 54 2.500 2.295 8.684 1.00 0.00 N ATOM 776 CA GLY A 54 1.936 1.632 9.894 1.00 0.00 C ATOM 777 C GLY A 54 0.406 1.547 9.785 1.00 0.00 C ATOM 778 O GLY A 54 -0.176 1.831 8.757 1.00 0.00 O ATOM 0 H GLY A 54 2.800 1.659 7.945 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.357 0.632 10.000 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.214 2.191 10.787 1.00 0.00 H new ATOM 782 N LYS A 55 -0.245 1.175 10.852 1.00 0.00 N ATOM 783 CA LYS A 55 -1.732 1.076 10.839 1.00 0.00 C ATOM 784 C LYS A 55 -2.333 2.411 11.274 1.00 0.00 C ATOM 785 O LYS A 55 -1.652 3.268 11.798 1.00 0.00 O ATOM 786 CB LYS A 55 -2.183 -0.029 11.801 1.00 0.00 C ATOM 787 CG LYS A 55 -1.079 -1.083 11.929 1.00 0.00 C ATOM 788 CD LYS A 55 -1.667 -2.374 12.500 1.00 0.00 C ATOM 789 CE LYS A 55 -2.262 -2.094 13.880 1.00 0.00 C ATOM 790 NZ LYS A 55 -1.166 -1.786 14.842 1.00 0.00 N ATOM 0 H LYS A 55 0.193 0.933 11.741 1.00 0.00 H new ATOM 0 HA LYS A 55 -2.071 0.836 9.831 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.408 0.396 12.779 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.100 -0.491 11.435 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.631 -1.275 10.954 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.284 -0.715 12.578 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.436 -2.763 11.832 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.893 -3.138 12.574 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.957 -1.256 13.825 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.830 -2.958 14.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.522 -1.879 15.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.379 -2.450 14.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.831 -0.813 14.687 1.00 0.00 H new ATOM 804 N CYS A 56 -3.604 2.594 11.047 1.00 0.00 N ATOM 805 CA CYS A 56 -4.263 3.876 11.418 1.00 0.00 C ATOM 806 C CYS A 56 -4.376 3.983 12.940 1.00 0.00 C ATOM 807 O CYS A 56 -4.556 2.956 13.574 1.00 0.00 O ATOM 808 CB CYS A 56 -5.657 3.922 10.789 1.00 0.00 C ATOM 809 SG CYS A 56 -5.501 4.328 9.030 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.280 5.089 13.444 1.00 0.00 O ATOM 0 H CYS A 56 -4.219 1.904 10.616 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.668 4.712 11.051 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -6.156 2.961 10.910 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.273 4.667 11.294 1.00 0.00 H new