USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 29 ASN : amide:sc= -1.51 K(o=-5.5,f=-7.1) USER MOD Set 1.2: A 30 GLN : amide:sc= -4! C(o=-5.5!,f=-10!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 1:sc= 1.02 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0333 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 39:sc= 0.476 USER MOD Single : A 11 LYS NZ :NH3+ -154:sc= -1.47 (180deg=-2.23!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.16 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.555 K(o=-0.55,f=-0.041) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0129 USER MOD Single : A 27 HIS : no HD1:sc= -0.423 X(o=-0.42,f=-0.022) USER MOD Single : A 36 THR OG1 : rot -47:sc= 0.914 USER MOD Single : A 37 GLN : amide:sc= -6.21 K(o=-6.2,f=-12!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.803 -11.175 -20.248 1.00 0.00 N ATOM 2 CA GLY A 1 -9.440 -9.786 -20.456 1.00 0.00 C ATOM 3 C GLY A 1 -8.760 -9.177 -19.246 1.00 0.00 C ATOM 4 O GLY A 1 -9.311 -9.188 -18.145 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.264 -11.545 -21.103 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.947 -11.731 -20.048 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.458 -11.246 -19.443 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.776 -9.712 -21.317 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.335 -9.211 -20.693 1.00 0.00 H new ATOM 8 N SER A 2 -7.559 -8.644 -19.449 1.00 0.00 N ATOM 9 CA SER A 2 -6.801 -8.033 -18.364 1.00 0.00 C ATOM 10 C SER A 2 -5.730 -7.094 -18.912 1.00 0.00 C ATOM 11 O SER A 2 -4.875 -7.501 -19.698 1.00 0.00 O ATOM 12 CB SER A 2 -6.152 -9.112 -17.495 1.00 0.00 C ATOM 13 OG SER A 2 -7.123 -9.793 -16.719 1.00 0.00 O ATOM 0 H SER A 2 -7.090 -8.623 -20.355 1.00 0.00 H new ATOM 0 HA SER A 2 -7.492 -7.452 -17.753 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.623 -9.824 -18.128 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.410 -8.657 -16.838 1.00 0.00 H new ATOM 0 HG SER A 2 -8.013 -9.434 -16.920 1.00 0.00 H new ATOM 19 N SER A 3 -5.786 -5.834 -18.491 1.00 0.00 N ATOM 20 CA SER A 3 -4.824 -4.835 -18.942 1.00 0.00 C ATOM 21 C SER A 3 -4.476 -3.868 -17.813 1.00 0.00 C ATOM 22 O SER A 3 -5.240 -3.705 -16.863 1.00 0.00 O ATOM 23 CB SER A 3 -5.383 -4.061 -20.137 1.00 0.00 C ATOM 24 OG SER A 3 -4.500 -3.025 -20.532 1.00 0.00 O ATOM 0 H SER A 3 -6.487 -5.481 -17.839 1.00 0.00 H new ATOM 0 HA SER A 3 -3.915 -5.353 -19.247 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.545 -4.743 -20.972 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.353 -3.637 -19.878 1.00 0.00 H new ATOM 0 HG SER A 3 -4.879 -2.546 -21.299 1.00 0.00 H new ATOM 30 N GLY A 4 -3.316 -3.229 -17.927 1.00 0.00 N ATOM 31 CA GLY A 4 -2.886 -2.286 -16.910 1.00 0.00 C ATOM 32 C GLY A 4 -1.613 -2.725 -16.214 1.00 0.00 C ATOM 33 O GLY A 4 -0.551 -2.792 -16.832 1.00 0.00 O ATOM 0 H GLY A 4 -2.666 -3.347 -18.705 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.728 -1.310 -17.368 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.678 -2.167 -16.171 1.00 0.00 H new ATOM 37 N SER A 5 -1.720 -3.024 -14.923 1.00 0.00 N ATOM 38 CA SER A 5 -0.567 -3.454 -14.140 1.00 0.00 C ATOM 39 C SER A 5 0.534 -2.398 -14.170 1.00 0.00 C ATOM 40 O SER A 5 1.711 -2.717 -14.336 1.00 0.00 O ATOM 41 CB SER A 5 -0.028 -4.783 -14.674 1.00 0.00 C ATOM 42 OG SER A 5 -0.779 -5.875 -14.172 1.00 0.00 O ATOM 0 H SER A 5 -2.593 -2.976 -14.397 1.00 0.00 H new ATOM 0 HA SER A 5 -0.890 -3.589 -13.108 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.064 -4.783 -15.763 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.018 -4.896 -14.390 1.00 0.00 H new ATOM 0 HG SER A 5 -0.417 -6.713 -14.529 1.00 0.00 H new ATOM 48 N SER A 6 0.141 -1.138 -14.007 1.00 0.00 N ATOM 49 CA SER A 6 1.093 -0.033 -14.018 1.00 0.00 C ATOM 50 C SER A 6 0.484 1.215 -13.386 1.00 0.00 C ATOM 51 O SER A 6 -0.734 1.323 -13.248 1.00 0.00 O ATOM 52 CB SER A 6 1.536 0.271 -15.450 1.00 0.00 C ATOM 53 OG SER A 6 0.422 0.538 -16.284 1.00 0.00 O ATOM 0 H SER A 6 -0.829 -0.857 -13.866 1.00 0.00 H new ATOM 0 HA SER A 6 1.963 -0.329 -13.431 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.209 1.129 -15.451 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.097 -0.575 -15.847 1.00 0.00 H new ATOM 0 HG SER A 6 0.733 0.731 -17.193 1.00 0.00 H new ATOM 59 N GLY A 7 1.342 2.156 -13.005 1.00 0.00 N ATOM 60 CA GLY A 7 0.871 3.385 -12.392 1.00 0.00 C ATOM 61 C GLY A 7 1.884 4.508 -12.492 1.00 0.00 C ATOM 62 O GLY A 7 3.077 4.264 -12.676 1.00 0.00 O ATOM 0 H GLY A 7 2.354 2.090 -13.110 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.058 3.694 -12.872 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.641 3.199 -11.343 1.00 0.00 H new ATOM 66 N THR A 8 1.409 5.744 -12.371 1.00 0.00 N ATOM 67 CA THR A 8 2.281 6.908 -12.451 1.00 0.00 C ATOM 68 C THR A 8 2.645 7.420 -11.062 1.00 0.00 C ATOM 69 O THR A 8 1.821 8.024 -10.377 1.00 0.00 O ATOM 70 CB THR A 8 1.623 8.049 -13.250 1.00 0.00 C ATOM 71 OG1 THR A 8 0.327 8.337 -12.714 1.00 0.00 O ATOM 72 CG2 THR A 8 1.499 7.679 -14.720 1.00 0.00 C ATOM 0 H THR A 8 0.425 5.964 -12.217 1.00 0.00 H new ATOM 0 HA THR A 8 3.187 6.589 -12.966 1.00 0.00 H new ATOM 0 HB THR A 8 2.255 8.933 -13.167 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.355 8.269 -11.737 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.032 8.500 -15.264 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.490 7.488 -15.132 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.886 6.783 -14.819 1.00 0.00 H new ATOM 80 N GLY A 9 3.886 7.174 -10.652 1.00 0.00 N ATOM 81 CA GLY A 9 4.336 7.618 -9.345 1.00 0.00 C ATOM 82 C GLY A 9 4.010 6.622 -8.250 1.00 0.00 C ATOM 83 O GLY A 9 2.899 6.613 -7.722 1.00 0.00 O ATOM 0 H GLY A 9 4.587 6.676 -11.201 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.413 7.784 -9.372 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.872 8.576 -9.110 1.00 0.00 H new ATOM 87 N GLU A 10 4.980 5.779 -7.910 1.00 0.00 N ATOM 88 CA GLU A 10 4.788 4.773 -6.873 1.00 0.00 C ATOM 89 C GLU A 10 4.621 5.427 -5.504 1.00 0.00 C ATOM 90 O GLU A 10 5.101 6.536 -5.271 1.00 0.00 O ATOM 91 CB GLU A 10 5.972 3.804 -6.845 1.00 0.00 C ATOM 92 CG GLU A 10 7.258 4.428 -6.329 1.00 0.00 C ATOM 93 CD GLU A 10 7.894 5.369 -7.334 1.00 0.00 C ATOM 94 OE1 GLU A 10 7.511 6.558 -7.357 1.00 0.00 O ATOM 95 OE2 GLU A 10 8.774 4.918 -8.096 1.00 0.00 O ATOM 0 H GLU A 10 5.906 5.773 -8.338 1.00 0.00 H new ATOM 0 HA GLU A 10 3.879 4.219 -7.106 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.716 2.949 -6.219 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.142 3.422 -7.852 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.049 4.973 -5.408 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.966 3.638 -6.078 1.00 0.00 H new ATOM 102 N LYS A 11 3.935 4.732 -4.603 1.00 0.00 N ATOM 103 CA LYS A 11 3.704 5.243 -3.257 1.00 0.00 C ATOM 104 C LYS A 11 4.885 4.929 -2.345 1.00 0.00 C ATOM 105 O LYS A 11 5.512 3.874 -2.442 1.00 0.00 O ATOM 106 CB LYS A 11 2.422 4.642 -2.675 1.00 0.00 C ATOM 107 CG LYS A 11 1.178 5.460 -2.970 1.00 0.00 C ATOM 108 CD LYS A 11 0.815 5.411 -4.444 1.00 0.00 C ATOM 109 CE LYS A 11 0.101 4.116 -4.800 1.00 0.00 C ATOM 110 NZ LYS A 11 1.060 3.032 -5.149 1.00 0.00 N ATOM 0 H LYS A 11 3.529 3.813 -4.781 1.00 0.00 H new ATOM 0 HA LYS A 11 3.595 6.326 -3.320 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.288 3.637 -3.074 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.534 4.544 -1.595 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.345 5.084 -2.377 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.342 6.495 -2.669 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.177 6.259 -4.691 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.719 5.507 -5.046 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.516 3.798 -3.959 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.571 4.291 -5.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.597 2.349 -5.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.888 3.441 -5.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.367 2.547 -4.282 1.00 0.00 H new ATOM 124 N PRO A 12 5.197 5.865 -1.436 1.00 0.00 N ATOM 125 CA PRO A 12 6.304 5.709 -0.488 1.00 0.00 C ATOM 126 C PRO A 12 6.021 4.642 0.564 1.00 0.00 C ATOM 127 O PRO A 12 6.937 3.986 1.059 1.00 0.00 O ATOM 128 CB PRO A 12 6.408 7.090 0.166 1.00 0.00 C ATOM 129 CG PRO A 12 5.046 7.677 0.031 1.00 0.00 C ATOM 130 CD PRO A 12 4.493 7.147 -1.264 1.00 0.00 C ATOM 0 HA PRO A 12 7.220 5.385 -0.982 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.703 7.011 1.212 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.156 7.708 -0.331 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.413 7.392 0.871 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.090 8.766 0.020 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.413 7.009 -1.213 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.689 7.827 -2.093 1.00 0.00 H new ATOM 138 N TYR A 13 4.747 4.474 0.901 1.00 0.00 N ATOM 139 CA TYR A 13 4.343 3.487 1.895 1.00 0.00 C ATOM 140 C TYR A 13 3.814 2.223 1.225 1.00 0.00 C ATOM 141 O TYR A 13 3.138 2.287 0.199 1.00 0.00 O ATOM 142 CB TYR A 13 3.275 4.072 2.821 1.00 0.00 C ATOM 143 CG TYR A 13 3.713 5.335 3.528 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.420 5.275 4.723 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.419 6.587 3.003 1.00 0.00 C ATOM 146 CE1 TYR A 13 4.821 6.426 5.374 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.818 7.743 3.646 1.00 0.00 C ATOM 148 CZ TYR A 13 4.519 7.657 4.831 1.00 0.00 C ATOM 149 OH TYR A 13 4.916 8.806 5.475 1.00 0.00 O ATOM 0 H TYR A 13 3.976 5.009 0.500 1.00 0.00 H new ATOM 0 HA TYR A 13 5.221 3.223 2.485 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.378 4.284 2.239 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.003 3.324 3.566 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.660 4.313 5.150 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.869 6.658 2.076 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.368 6.362 6.303 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.582 8.709 3.223 1.00 0.00 H new ATOM 0 HH TYR A 13 4.625 9.587 4.960 1.00 0.00 H new ATOM 159 N SER A 14 4.127 1.073 1.815 1.00 0.00 N ATOM 160 CA SER A 14 3.687 -0.208 1.275 1.00 0.00 C ATOM 161 C SER A 14 3.527 -1.240 2.386 1.00 0.00 C ATOM 162 O SER A 14 4.277 -1.239 3.363 1.00 0.00 O ATOM 163 CB SER A 14 4.684 -0.715 0.231 1.00 0.00 C ATOM 164 OG SER A 14 5.938 -1.006 0.823 1.00 0.00 O ATOM 0 H SER A 14 4.684 1.003 2.667 1.00 0.00 H new ATOM 0 HA SER A 14 2.718 -0.060 0.799 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.289 -1.610 -0.250 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.812 0.036 -0.549 1.00 0.00 H new ATOM 0 HG SER A 14 6.557 -1.330 0.136 1.00 0.00 H new ATOM 170 N CYS A 15 2.545 -2.121 2.231 1.00 0.00 N ATOM 171 CA CYS A 15 2.285 -3.160 3.220 1.00 0.00 C ATOM 172 C CYS A 15 3.037 -4.442 2.873 1.00 0.00 C ATOM 173 O CYS A 15 2.734 -5.102 1.880 1.00 0.00 O ATOM 174 CB CYS A 15 0.784 -3.444 3.309 1.00 0.00 C ATOM 175 SG CYS A 15 0.366 -4.941 4.258 1.00 0.00 S ATOM 0 H CYS A 15 1.915 -2.136 1.429 1.00 0.00 H new ATOM 0 HA CYS A 15 2.639 -2.803 4.187 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.289 -2.587 3.766 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.383 -3.543 2.300 1.00 0.00 H new ATOM 180 N ASN A 16 4.018 -4.787 3.700 1.00 0.00 N ATOM 181 CA ASN A 16 4.814 -5.990 3.481 1.00 0.00 C ATOM 182 C ASN A 16 4.199 -7.187 4.199 1.00 0.00 C ATOM 183 O ASN A 16 4.900 -7.962 4.850 1.00 0.00 O ATOM 184 CB ASN A 16 6.249 -5.772 3.965 1.00 0.00 C ATOM 185 CG ASN A 16 6.305 -5.218 5.376 1.00 0.00 C ATOM 186 OD1 ASN A 16 6.344 -5.970 6.349 1.00 0.00 O ATOM 187 ND2 ASN A 16 6.309 -3.895 5.492 1.00 0.00 N ATOM 0 H ASN A 16 4.281 -4.252 4.527 1.00 0.00 H new ATOM 0 HA ASN A 16 4.826 -6.198 2.411 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.790 -6.717 3.927 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.758 -5.086 3.288 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.346 -3.464 6.416 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.276 -3.310 4.657 1.00 0.00 H new ATOM 194 N VAL A 17 2.884 -7.333 4.074 1.00 0.00 N ATOM 195 CA VAL A 17 2.174 -8.437 4.710 1.00 0.00 C ATOM 196 C VAL A 17 1.212 -9.106 3.734 1.00 0.00 C ATOM 197 O VAL A 17 1.230 -10.326 3.566 1.00 0.00 O ATOM 198 CB VAL A 17 1.386 -7.961 5.944 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.602 -9.113 6.554 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.325 -7.343 6.969 1.00 0.00 C ATOM 0 H VAL A 17 2.289 -6.701 3.538 1.00 0.00 H new ATOM 0 HA VAL A 17 2.928 -9.158 5.026 1.00 0.00 H new ATOM 0 HB VAL A 17 0.676 -7.197 5.628 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.051 -8.758 7.425 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.099 -9.507 5.818 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.291 -9.902 6.857 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.751 -7.012 7.835 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.060 -8.084 7.283 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.837 -6.489 6.525 1.00 0.00 H new ATOM 210 N CYS A 18 0.374 -8.300 3.091 1.00 0.00 N ATOM 211 CA CYS A 18 -0.596 -8.813 2.131 1.00 0.00 C ATOM 212 C CYS A 18 -0.286 -8.309 0.724 1.00 0.00 C ATOM 213 O CYS A 18 -0.344 -9.066 -0.244 1.00 0.00 O ATOM 214 CB CYS A 18 -2.012 -8.397 2.534 1.00 0.00 C ATOM 215 SG CYS A 18 -2.357 -6.622 2.313 1.00 0.00 S ATOM 0 H CYS A 18 0.347 -7.288 3.217 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.531 -9.901 2.131 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.729 -8.971 1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.173 -8.660 3.580 1.00 0.00 H new ATOM 220 N GLY A 19 0.043 -7.025 0.620 1.00 0.00 N ATOM 221 CA GLY A 19 0.356 -6.442 -0.671 1.00 0.00 C ATOM 222 C GLY A 19 -0.480 -5.213 -0.971 1.00 0.00 C ATOM 223 O GLY A 19 -1.346 -5.240 -1.846 1.00 0.00 O ATOM 0 H GLY A 19 0.098 -6.378 1.407 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.412 -6.175 -0.699 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.195 -7.186 -1.451 1.00 0.00 H new ATOM 227 N LYS A 20 -0.223 -4.132 -0.242 1.00 0.00 N ATOM 228 CA LYS A 20 -0.958 -2.888 -0.433 1.00 0.00 C ATOM 229 C LYS A 20 -0.006 -1.697 -0.493 1.00 0.00 C ATOM 230 O LYS A 20 1.176 -1.819 -0.173 1.00 0.00 O ATOM 231 CB LYS A 20 -1.969 -2.689 0.698 1.00 0.00 C ATOM 232 CG LYS A 20 -3.205 -1.913 0.280 1.00 0.00 C ATOM 233 CD LYS A 20 -4.272 -1.939 1.362 1.00 0.00 C ATOM 234 CE LYS A 20 -5.667 -1.795 0.773 1.00 0.00 C ATOM 235 NZ LYS A 20 -6.677 -1.458 1.814 1.00 0.00 N ATOM 0 H LYS A 20 0.489 -4.093 0.487 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.491 -2.953 -1.381 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.274 -3.664 1.077 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.482 -2.165 1.521 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.931 -0.881 0.062 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.608 -2.337 -0.640 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.205 -2.874 1.918 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.091 -1.132 2.073 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.660 -1.018 0.009 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.951 -2.725 0.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.614 -1.369 1.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.702 -2.212 2.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.421 -0.558 2.268 1.00 0.00 H new ATOM 249 N ALA A 21 -0.529 -0.547 -0.904 1.00 0.00 N ATOM 250 CA ALA A 21 0.274 0.666 -1.001 1.00 0.00 C ATOM 251 C ALA A 21 -0.505 1.881 -0.511 1.00 0.00 C ATOM 252 O ALA A 21 -1.701 2.012 -0.773 1.00 0.00 O ATOM 253 CB ALA A 21 0.738 0.878 -2.435 1.00 0.00 C ATOM 0 H ALA A 21 -1.505 -0.429 -1.175 1.00 0.00 H new ATOM 0 HA ALA A 21 1.148 0.545 -0.361 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.336 1.787 -2.493 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.340 0.026 -2.752 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.130 0.972 -3.088 1.00 0.00 H new ATOM 259 N PHE A 22 0.179 2.768 0.205 1.00 0.00 N ATOM 260 CA PHE A 22 -0.450 3.972 0.734 1.00 0.00 C ATOM 261 C PHE A 22 0.416 5.200 0.466 1.00 0.00 C ATOM 262 O PHE A 22 1.635 5.098 0.335 1.00 0.00 O ATOM 263 CB PHE A 22 -0.697 3.826 2.237 1.00 0.00 C ATOM 264 CG PHE A 22 -1.301 2.505 2.619 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.505 1.381 2.769 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.666 2.388 2.829 1.00 0.00 C ATOM 267 CE1 PHE A 22 -1.059 0.165 3.119 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.226 1.174 3.181 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.421 0.061 3.327 1.00 0.00 C ATOM 0 H PHE A 22 1.169 2.675 0.432 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.406 4.105 0.227 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.248 3.951 2.766 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.357 4.628 2.568 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.561 1.456 2.610 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.300 3.255 2.716 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.428 -0.704 3.230 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.291 1.096 3.342 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.855 -0.888 3.603 1.00 0.00 H new ATOM 279 N VAL A 23 -0.225 6.362 0.387 1.00 0.00 N ATOM 280 CA VAL A 23 0.485 7.611 0.136 1.00 0.00 C ATOM 281 C VAL A 23 1.077 8.175 1.422 1.00 0.00 C ATOM 282 O VAL A 23 2.189 8.705 1.428 1.00 0.00 O ATOM 283 CB VAL A 23 -0.442 8.666 -0.496 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.307 9.972 -0.716 1.00 0.00 C ATOM 285 CG2 VAL A 23 -1.024 8.150 -1.803 1.00 0.00 C ATOM 0 H VAL A 23 -1.234 6.464 0.493 1.00 0.00 H new ATOM 0 HA VAL A 23 1.291 7.382 -0.561 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.266 8.858 0.191 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.364 10.705 -1.163 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.671 10.348 0.240 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.152 9.799 -1.383 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.676 8.909 -2.235 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.215 7.928 -2.499 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.598 7.243 -1.613 1.00 0.00 H new ATOM 295 N LEU A 24 0.327 8.058 2.513 1.00 0.00 N ATOM 296 CA LEU A 24 0.777 8.556 3.808 1.00 0.00 C ATOM 297 C LEU A 24 1.114 7.403 4.748 1.00 0.00 C ATOM 298 O LEU A 24 0.881 6.238 4.425 1.00 0.00 O ATOM 299 CB LEU A 24 -0.299 9.443 4.437 1.00 0.00 C ATOM 300 CG LEU A 24 -0.881 10.533 3.536 1.00 0.00 C ATOM 301 CD1 LEU A 24 -2.101 11.167 4.186 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.171 11.589 3.228 1.00 0.00 C ATOM 0 H LEU A 24 -0.595 7.623 2.526 1.00 0.00 H new ATOM 0 HA LEU A 24 1.679 9.146 3.649 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.115 8.805 4.775 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.122 9.918 5.323 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.192 10.074 2.597 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.502 11.940 3.531 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.861 10.404 4.354 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.816 11.611 5.139 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.261 12.356 2.586 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.513 12.044 4.158 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.016 11.124 2.720 1.00 0.00 H new ATOM 314 N SER A 25 1.662 7.735 5.912 1.00 0.00 N ATOM 315 CA SER A 25 2.033 6.727 6.898 1.00 0.00 C ATOM 316 C SER A 25 0.816 6.282 7.703 1.00 0.00 C ATOM 317 O SER A 25 0.611 5.090 7.931 1.00 0.00 O ATOM 318 CB SER A 25 3.108 7.275 7.839 1.00 0.00 C ATOM 319 OG SER A 25 2.644 8.420 8.532 1.00 0.00 O ATOM 0 H SER A 25 1.859 8.695 6.196 1.00 0.00 H new ATOM 0 HA SER A 25 2.432 5.863 6.366 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.396 6.505 8.555 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.001 7.529 7.268 1.00 0.00 H new ATOM 0 HG SER A 25 3.349 8.750 9.128 1.00 0.00 H new ATOM 325 N ALA A 26 0.012 7.249 8.132 1.00 0.00 N ATOM 326 CA ALA A 26 -1.186 6.957 8.910 1.00 0.00 C ATOM 327 C ALA A 26 -2.060 5.924 8.206 1.00 0.00 C ATOM 328 O ALA A 26 -2.619 5.031 8.844 1.00 0.00 O ATOM 329 CB ALA A 26 -1.975 8.233 9.163 1.00 0.00 C ATOM 0 H ALA A 26 0.168 8.241 7.954 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.874 6.539 9.867 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.867 8.000 9.745 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.356 8.940 9.715 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.268 8.674 8.210 1.00 0.00 H new ATOM 335 N HIS A 27 -2.174 6.051 6.888 1.00 0.00 N ATOM 336 CA HIS A 27 -2.980 5.128 6.098 1.00 0.00 C ATOM 337 C HIS A 27 -2.439 3.705 6.205 1.00 0.00 C ATOM 338 O HIS A 27 -3.197 2.755 6.408 1.00 0.00 O ATOM 339 CB HIS A 27 -3.007 5.566 4.633 1.00 0.00 C ATOM 340 CG HIS A 27 -3.846 6.782 4.388 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.674 7.608 3.297 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.870 7.310 5.099 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.553 8.592 3.349 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.292 8.434 4.432 1.00 0.00 N ATOM 0 H HIS A 27 -1.718 6.784 6.345 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.996 5.143 6.493 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.987 5.765 4.303 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.385 4.745 4.024 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.279 6.920 6.019 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.651 9.390 2.628 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.053 9.047 4.725 1.00 0.00 H new ATOM 352 N LEU A 28 -1.125 3.565 6.068 1.00 0.00 N ATOM 353 CA LEU A 28 -0.482 2.258 6.149 1.00 0.00 C ATOM 354 C LEU A 28 -0.670 1.643 7.532 1.00 0.00 C ATOM 355 O LEU A 28 -0.927 0.447 7.660 1.00 0.00 O ATOM 356 CB LEU A 28 1.009 2.381 5.831 1.00 0.00 C ATOM 357 CG LEU A 28 1.867 1.158 6.156 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.439 -0.034 5.313 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.341 1.467 5.936 1.00 0.00 C ATOM 0 H LEU A 28 -0.484 4.340 5.900 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.951 1.604 5.414 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.117 2.604 4.769 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.408 3.235 6.378 1.00 0.00 H new ATOM 0 HG LEU A 28 1.722 0.905 7.206 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.061 -0.895 5.558 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.395 -0.270 5.520 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.554 0.208 4.256 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.937 0.585 6.172 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.503 1.746 4.895 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.641 2.291 6.583 1.00 0.00 H new ATOM 371 N ASN A 29 -0.543 2.471 8.564 1.00 0.00 N ATOM 372 CA ASN A 29 -0.701 2.009 9.938 1.00 0.00 C ATOM 373 C ASN A 29 -2.117 1.494 10.180 1.00 0.00 C ATOM 374 O ASN A 29 -2.308 0.361 10.622 1.00 0.00 O ATOM 375 CB ASN A 29 -0.384 3.141 10.918 1.00 0.00 C ATOM 376 CG ASN A 29 -1.041 2.936 12.269 1.00 0.00 C ATOM 377 OD1 ASN A 29 -1.040 1.831 12.812 1.00 0.00 O ATOM 378 ND2 ASN A 29 -1.608 4.004 12.819 1.00 0.00 N ATOM 0 H ASN A 29 -0.331 3.465 8.475 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.002 1.189 10.102 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.696 3.213 11.049 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.717 4.089 10.495 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.066 3.927 13.727 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.585 4.901 12.333 1.00 0.00 H new ATOM 385 N GLN A 30 -3.104 2.333 9.885 1.00 0.00 N ATOM 386 CA GLN A 30 -4.502 1.962 10.071 1.00 0.00 C ATOM 387 C GLN A 30 -4.808 0.633 9.388 1.00 0.00 C ATOM 388 O GLN A 30 -5.768 -0.052 9.741 1.00 0.00 O ATOM 389 CB GLN A 30 -5.420 3.055 9.520 1.00 0.00 C ATOM 390 CG GLN A 30 -5.782 4.119 10.543 1.00 0.00 C ATOM 391 CD GLN A 30 -4.575 4.629 11.306 1.00 0.00 C ATOM 392 OE1 GLN A 30 -4.172 4.049 12.315 1.00 0.00 O ATOM 393 NE2 GLN A 30 -3.990 5.721 10.827 1.00 0.00 N ATOM 0 H GLN A 30 -2.962 3.273 9.517 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.683 1.851 11.140 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.933 3.532 8.669 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.335 2.595 9.147 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.267 4.954 10.037 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.506 3.709 11.247 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.357 6.170 9.988 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.174 6.111 11.298 1.00 0.00 H new ATOM 402 N HIS A 31 -3.985 0.274 8.408 1.00 0.00 N ATOM 403 CA HIS A 31 -4.167 -0.974 7.675 1.00 0.00 C ATOM 404 C HIS A 31 -3.561 -2.147 8.439 1.00 0.00 C ATOM 405 O HIS A 31 -4.201 -3.184 8.617 1.00 0.00 O ATOM 406 CB HIS A 31 -3.533 -0.872 6.287 1.00 0.00 C ATOM 407 CG HIS A 31 -3.594 -2.149 5.506 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.778 -2.718 5.086 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.608 -2.966 5.066 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.518 -3.831 4.424 1.00 0.00 C ATOM 411 NE2 HIS A 31 -3.208 -4.004 4.397 1.00 0.00 N ATOM 0 H HIS A 31 -3.186 0.829 8.103 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.237 -1.149 7.566 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.036 -0.086 5.723 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.491 -0.570 6.394 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.709 -2.339 5.259 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.547 -2.827 5.214 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.251 -4.488 3.980 1.00 0.00 H new ATOM 419 N LEU A 32 -2.322 -1.976 8.889 1.00 0.00 N ATOM 420 CA LEU A 32 -1.629 -3.021 9.634 1.00 0.00 C ATOM 421 C LEU A 32 -2.569 -3.699 10.625 1.00 0.00 C ATOM 422 O LEU A 32 -2.490 -4.908 10.843 1.00 0.00 O ATOM 423 CB LEU A 32 -0.426 -2.434 10.376 1.00 0.00 C ATOM 424 CG LEU A 32 0.710 -1.906 9.499 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.663 -1.049 10.319 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.457 -3.059 8.844 1.00 0.00 C ATOM 0 H LEU A 32 -1.778 -1.124 8.751 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.280 -3.769 8.922 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.777 -1.620 11.010 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.022 -3.201 11.037 1.00 0.00 H new ATOM 0 HG LEU A 32 0.279 -1.285 8.714 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.465 -0.682 9.678 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.120 -0.203 10.741 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.088 -1.647 11.125 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.262 -2.665 8.224 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.876 -3.706 9.615 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.769 -3.633 8.224 1.00 0.00 H new ATOM 438 N ARG A 33 -3.460 -2.913 11.220 1.00 0.00 N ATOM 439 CA ARG A 33 -4.417 -3.438 12.187 1.00 0.00 C ATOM 440 C ARG A 33 -5.111 -4.684 11.644 1.00 0.00 C ATOM 441 O ARG A 33 -5.206 -5.703 12.329 1.00 0.00 O ATOM 442 CB ARG A 33 -5.459 -2.373 12.536 1.00 0.00 C ATOM 443 CG ARG A 33 -4.954 -1.325 13.514 1.00 0.00 C ATOM 444 CD ARG A 33 -3.659 -0.690 13.030 1.00 0.00 C ATOM 445 NE ARG A 33 -3.129 0.272 13.992 1.00 0.00 N ATOM 446 CZ ARG A 33 -3.700 1.443 14.252 1.00 0.00 C ATOM 447 NH1 ARG A 33 -4.815 1.794 13.625 1.00 0.00 N ATOM 448 NH2 ARG A 33 -3.158 2.265 15.141 1.00 0.00 N ATOM 0 H ARG A 33 -3.539 -1.910 11.050 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.870 -3.711 13.089 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.781 -1.878 11.620 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.337 -2.861 12.960 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.712 -0.553 13.646 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.793 -1.784 14.490 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.918 -1.469 12.851 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.834 -0.191 12.077 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.273 0.032 14.492 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.236 1.164 12.942 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.252 2.694 13.826 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.301 1.998 15.626 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.598 3.164 15.339 1.00 0.00 H new ATOM 462 N VAL A 34 -5.594 -4.595 10.409 1.00 0.00 N ATOM 463 CA VAL A 34 -6.279 -5.715 9.773 1.00 0.00 C ATOM 464 C VAL A 34 -5.459 -6.995 9.885 1.00 0.00 C ATOM 465 O VAL A 34 -6.002 -8.099 9.841 1.00 0.00 O ATOM 466 CB VAL A 34 -6.562 -5.428 8.287 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.371 -4.149 8.134 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.261 -5.343 7.503 1.00 0.00 C ATOM 0 H VAL A 34 -5.524 -3.759 9.829 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.226 -5.846 10.297 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.150 -6.252 7.882 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.561 -3.963 7.077 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.320 -4.253 8.660 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.813 -3.313 8.555 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.480 -5.140 6.455 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.645 -4.540 7.907 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.725 -6.288 7.585 1.00 0.00 H new ATOM 478 N HIS A 35 -4.146 -6.840 10.030 1.00 0.00 N ATOM 479 CA HIS A 35 -3.250 -7.985 10.150 1.00 0.00 C ATOM 480 C HIS A 35 -2.959 -8.296 11.615 1.00 0.00 C ATOM 481 O HIS A 35 -1.838 -8.660 11.973 1.00 0.00 O ATOM 482 CB HIS A 35 -1.943 -7.716 9.404 1.00 0.00 C ATOM 483 CG HIS A 35 -2.141 -7.302 7.978 1.00 0.00 C ATOM 484 ND1 HIS A 35 -3.011 -7.944 7.122 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.576 -6.304 7.259 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.971 -7.360 5.938 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.109 -6.361 5.995 1.00 0.00 N ATOM 0 H HIS A 35 -3.680 -5.934 10.067 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.743 -8.849 9.705 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.390 -6.936 9.927 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.327 -8.615 9.430 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.594 -8.745 7.365 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.843 -5.595 7.614 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.546 -7.650 5.071 1.00 0.00 H new ATOM 495 N THR A 36 -3.975 -8.150 12.459 1.00 0.00 N ATOM 496 CA THR A 36 -3.828 -8.413 13.885 1.00 0.00 C ATOM 497 C THR A 36 -4.300 -9.820 14.236 1.00 0.00 C ATOM 498 O THR A 36 -4.868 -10.044 15.305 1.00 0.00 O ATOM 499 CB THR A 36 -4.616 -7.394 14.729 1.00 0.00 C ATOM 500 OG1 THR A 36 -4.357 -7.605 16.121 1.00 0.00 O ATOM 501 CG2 THR A 36 -6.110 -7.510 14.463 1.00 0.00 C ATOM 0 H THR A 36 -4.909 -7.851 12.180 1.00 0.00 H new ATOM 0 HA THR A 36 -2.767 -8.320 14.115 1.00 0.00 H new ATOM 0 HB THR A 36 -4.289 -6.393 14.447 1.00 0.00 H new ATOM 0 HG1 THR A 36 -4.433 -8.560 16.327 1.00 0.00 H new ATOM 0 HG21 THR A 36 -6.645 -6.780 15.070 1.00 0.00 H new ATOM 0 HG22 THR A 36 -6.308 -7.319 13.408 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.448 -8.514 14.720 1.00 0.00 H new ATOM 509 N GLN A 37 -4.062 -10.762 13.330 1.00 0.00 N ATOM 510 CA GLN A 37 -4.463 -12.147 13.545 1.00 0.00 C ATOM 511 C GLN A 37 -3.906 -13.052 12.451 1.00 0.00 C ATOM 512 O GLN A 37 -3.301 -12.578 11.490 1.00 0.00 O ATOM 513 CB GLN A 37 -5.988 -12.257 13.587 1.00 0.00 C ATOM 514 CG GLN A 37 -6.653 -12.019 12.241 1.00 0.00 C ATOM 515 CD GLN A 37 -6.727 -13.275 11.395 1.00 0.00 C ATOM 516 OE1 GLN A 37 -5.912 -13.480 10.494 1.00 0.00 O ATOM 517 NE2 GLN A 37 -7.706 -14.125 11.682 1.00 0.00 N ATOM 0 H GLN A 37 -3.594 -10.592 12.440 1.00 0.00 H new ATOM 0 HA GLN A 37 -4.055 -12.472 14.502 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.263 -13.248 13.948 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.376 -11.537 14.307 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -7.660 -11.634 12.401 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.101 -11.252 11.698 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.359 -13.915 12.437 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.805 -14.988 11.147 1.00 0.00 H new ATOM 526 N GLU A 38 -4.114 -14.356 12.606 1.00 0.00 N ATOM 527 CA GLU A 38 -3.630 -15.326 11.631 1.00 0.00 C ATOM 528 C GLU A 38 -4.788 -15.919 10.833 1.00 0.00 C ATOM 529 O GLU A 38 -5.927 -15.951 11.299 1.00 0.00 O ATOM 530 CB GLU A 38 -2.855 -16.444 12.331 1.00 0.00 C ATOM 531 CG GLU A 38 -1.383 -16.126 12.539 1.00 0.00 C ATOM 532 CD GLU A 38 -0.637 -17.248 13.234 1.00 0.00 C ATOM 533 OE1 GLU A 38 -0.726 -17.338 14.476 1.00 0.00 O ATOM 534 OE2 GLU A 38 0.037 -18.035 12.536 1.00 0.00 O ATOM 0 H GLU A 38 -4.614 -14.764 13.396 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.963 -14.808 10.942 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.315 -16.643 13.299 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.941 -17.358 11.743 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.918 -15.929 11.573 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.292 -15.214 13.129 1.00 0.00 H new ATOM 541 N THR A 39 -4.489 -16.388 9.625 1.00 0.00 N ATOM 542 CA THR A 39 -5.503 -16.977 8.761 1.00 0.00 C ATOM 543 C THR A 39 -5.163 -18.424 8.422 1.00 0.00 C ATOM 544 O THR A 39 -4.048 -18.886 8.671 1.00 0.00 O ATOM 545 CB THR A 39 -5.660 -16.179 7.453 1.00 0.00 C ATOM 546 OG1 THR A 39 -4.378 -15.965 6.853 1.00 0.00 O ATOM 547 CG2 THR A 39 -6.334 -14.841 7.713 1.00 0.00 C ATOM 0 H THR A 39 -3.552 -16.371 9.223 1.00 0.00 H new ATOM 0 HA THR A 39 -6.443 -16.946 9.311 1.00 0.00 H new ATOM 0 HB THR A 39 -6.286 -16.757 6.774 1.00 0.00 H new ATOM 0 HG1 THR A 39 -4.487 -15.459 6.021 1.00 0.00 H new ATOM 0 HG21 THR A 39 -6.434 -14.295 6.775 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.322 -15.009 8.142 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.730 -14.258 8.409 1.00 0.00 H new ATOM 555 N LEU A 40 -6.129 -19.136 7.852 1.00 0.00 N ATOM 556 CA LEU A 40 -5.931 -20.532 7.478 1.00 0.00 C ATOM 557 C LEU A 40 -4.566 -20.734 6.829 1.00 0.00 C ATOM 558 O LEU A 40 -4.149 -19.948 5.979 1.00 0.00 O ATOM 559 CB LEU A 40 -7.035 -20.985 6.521 1.00 0.00 C ATOM 560 CG LEU A 40 -7.198 -20.159 5.245 1.00 0.00 C ATOM 561 CD1 LEU A 40 -6.284 -20.684 4.148 1.00 0.00 C ATOM 562 CD2 LEU A 40 -8.648 -20.170 4.784 1.00 0.00 C ATOM 0 H LEU A 40 -7.057 -18.770 7.639 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.974 -21.135 8.385 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -6.841 -22.019 6.238 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -7.982 -20.975 7.060 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.915 -19.129 5.463 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -6.414 -20.084 3.248 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -5.247 -20.623 4.478 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -6.535 -21.722 3.931 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.745 -19.577 3.875 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -8.958 -21.195 4.583 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -9.281 -19.745 5.563 1.00 0.00 H new ATOM 574 N SER A 41 -3.874 -21.795 7.235 1.00 0.00 N ATOM 575 CA SER A 41 -2.555 -22.099 6.694 1.00 0.00 C ATOM 576 C SER A 41 -2.663 -23.024 5.486 1.00 0.00 C ATOM 577 O SER A 41 -3.641 -23.755 5.335 1.00 0.00 O ATOM 578 CB SER A 41 -1.677 -22.745 7.768 1.00 0.00 C ATOM 579 OG SER A 41 -2.271 -23.931 8.266 1.00 0.00 O ATOM 0 H SER A 41 -4.205 -22.457 7.936 1.00 0.00 H new ATOM 0 HA SER A 41 -2.097 -21.164 6.373 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.696 -22.973 7.351 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.520 -22.042 8.586 1.00 0.00 H new ATOM 0 HG SER A 41 -1.690 -24.326 8.949 1.00 0.00 H new ATOM 585 N GLY A 42 -1.650 -22.986 4.626 1.00 0.00 N ATOM 586 CA GLY A 42 -1.649 -23.824 3.441 1.00 0.00 C ATOM 587 C GLY A 42 -1.601 -25.302 3.777 1.00 0.00 C ATOM 588 O GLY A 42 -1.960 -25.722 4.877 1.00 0.00 O ATOM 0 H GLY A 42 -0.829 -22.389 4.729 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.543 -23.617 2.852 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.791 -23.568 2.819 1.00 0.00 H new ATOM 592 N PRO A 43 -1.151 -26.117 2.812 1.00 0.00 N ATOM 593 CA PRO A 43 -1.048 -27.569 2.987 1.00 0.00 C ATOM 594 C PRO A 43 0.054 -27.958 3.967 1.00 0.00 C ATOM 595 O PRO A 43 0.284 -29.141 4.219 1.00 0.00 O ATOM 596 CB PRO A 43 -0.715 -28.073 1.580 1.00 0.00 C ATOM 597 CG PRO A 43 -0.057 -26.917 0.910 1.00 0.00 C ATOM 598 CD PRO A 43 -0.706 -25.685 1.477 1.00 0.00 C ATOM 0 HA PRO A 43 -1.961 -27.995 3.402 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.054 -28.939 1.616 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.614 -28.381 1.046 1.00 0.00 H new ATOM 0 HG2 PRO A 43 1.016 -26.915 1.100 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -0.189 -26.965 -0.171 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -0.005 -24.853 1.537 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.543 -25.353 0.863 1.00 0.00 H new ATOM 606 N SER A 44 0.733 -26.956 4.516 1.00 0.00 N ATOM 607 CA SER A 44 1.813 -27.194 5.466 1.00 0.00 C ATOM 608 C SER A 44 1.261 -27.422 6.870 1.00 0.00 C ATOM 609 O SER A 44 1.759 -26.858 7.844 1.00 0.00 O ATOM 610 CB SER A 44 2.784 -26.012 5.473 1.00 0.00 C ATOM 611 OG SER A 44 3.642 -26.050 4.346 1.00 0.00 O ATOM 0 H SER A 44 0.554 -25.971 4.319 1.00 0.00 H new ATOM 0 HA SER A 44 2.347 -28.092 5.154 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.224 -25.077 5.476 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.378 -26.031 6.387 1.00 0.00 H new ATOM 0 HG SER A 44 4.252 -25.283 4.373 1.00 0.00 H new ATOM 617 N SER A 45 0.229 -28.254 6.965 1.00 0.00 N ATOM 618 CA SER A 45 -0.394 -28.555 8.249 1.00 0.00 C ATOM 619 C SER A 45 -1.129 -29.891 8.196 1.00 0.00 C ATOM 620 O SER A 45 -1.405 -30.418 7.120 1.00 0.00 O ATOM 621 CB SER A 45 -1.367 -27.440 8.641 1.00 0.00 C ATOM 622 OG SER A 45 -1.469 -27.326 10.050 1.00 0.00 O ATOM 0 H SER A 45 -0.193 -28.732 6.169 1.00 0.00 H new ATOM 0 HA SER A 45 0.393 -28.622 9.000 1.00 0.00 H new ATOM 0 HB2 SER A 45 -1.029 -26.493 8.220 1.00 0.00 H new ATOM 0 HB3 SER A 45 -2.350 -27.645 8.217 1.00 0.00 H new ATOM 0 HG SER A 45 -2.095 -26.606 10.276 1.00 0.00 H new ATOM 628 N GLY A 46 -1.442 -30.433 9.369 1.00 0.00 N ATOM 629 CA GLY A 46 -2.142 -31.703 9.436 1.00 0.00 C ATOM 630 C GLY A 46 -3.232 -31.820 8.389 1.00 0.00 C ATOM 631 O GLY A 46 -4.401 -31.626 8.718 1.00 0.00 O ATOM 0 H GLY A 46 -1.224 -30.016 10.274 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -1.427 -32.516 9.305 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.580 -31.821 10.427 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 201 -1.785 -5.463 4.284 1.00 0.00 ZN