USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 335 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 33 THR OG1 : rot 96:sc= 1.11 USER MOD Set 1.2: A 35 THR OG1 : rot 97:sc= 1.37 USER MOD Set 1.3: A 37 HIS : no HE2:sc= -4.95! C(o=-2.5!,f=-0.91!) USER MOD Set 2.1: A 26 LYS NZ :NH3+ 161:sc= 0.482 (180deg=0) USER MOD Set 2.2: A 28 TYR OH : rot 180:sc= 0.324 USER MOD Set 2.3: A 40 HIS : no HD1:sc= -7.92! C(o=-7.1!,f=-13!) USER MOD Set 3.1: A 17 SER OG : rot 5:sc= 0.542! USER MOD Set 3.2: A 31 HIS : no HD1:sc= -0.215 X(o=0.33,f=0.48) USER MOD Set 4.1: A 2 SER OG : rot 101:sc= 0.00209 USER MOD Set 4.2: A 5 SER OG : rot 180:sc= 0.00268 USER MOD Single : A 1 GLY N :NH3+ -115:sc= 0.0743 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= -0.0349 USER MOD Single : A 6 SER OG : rot -10:sc= 0.248 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl -161:sc= -2.02! (180deg=-3.75!) USER MOD Single : A 27 TYR OH : rot 30:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.5 K(o=-0.5,f=-3.1!) USER MOD Single : A 34 ASN : amide:sc= -0.802 K(o=-0.8,f=-3.2!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.00582 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.384 12.191 -12.338 1.00 0.00 N ATOM 2 CA GLY A 1 -7.390 11.242 -11.241 1.00 0.00 C ATOM 3 C GLY A 1 -7.923 9.884 -11.650 1.00 0.00 C ATOM 4 O GLY A 1 -8.546 9.746 -12.703 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.403 12.451 -12.567 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.832 11.760 -13.172 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.912 13.043 -12.063 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.376 11.130 -10.857 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.998 11.637 -10.427 1.00 0.00 H new ATOM 8 N SER A 2 -7.676 8.878 -10.818 1.00 0.00 N ATOM 9 CA SER A 2 -8.131 7.521 -11.102 1.00 0.00 C ATOM 10 C SER A 2 -8.071 6.654 -9.848 1.00 0.00 C ATOM 11 O SER A 2 -7.201 6.836 -8.997 1.00 0.00 O ATOM 12 CB SER A 2 -7.281 6.897 -12.210 1.00 0.00 C ATOM 13 OG SER A 2 -6.005 6.518 -11.721 1.00 0.00 O ATOM 0 H SER A 2 -7.163 8.976 -9.942 1.00 0.00 H new ATOM 0 HA SER A 2 -9.167 7.574 -11.436 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.792 6.024 -12.617 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.164 7.608 -13.028 1.00 0.00 H new ATOM 0 HG SER A 2 -5.991 5.552 -11.557 1.00 0.00 H new ATOM 19 N SER A 3 -9.000 5.711 -9.743 1.00 0.00 N ATOM 20 CA SER A 3 -9.056 4.817 -8.593 1.00 0.00 C ATOM 21 C SER A 3 -8.876 3.364 -9.024 1.00 0.00 C ATOM 22 O SER A 3 -9.078 3.021 -10.187 1.00 0.00 O ATOM 23 CB SER A 3 -10.388 4.980 -7.858 1.00 0.00 C ATOM 24 OG SER A 3 -10.441 4.153 -6.708 1.00 0.00 O ATOM 0 H SER A 3 -9.725 5.546 -10.441 1.00 0.00 H new ATOM 0 HA SER A 3 -8.241 5.082 -7.919 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.521 6.022 -7.567 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.210 4.729 -8.528 1.00 0.00 H new ATOM 0 HG SER A 3 -11.301 4.277 -6.255 1.00 0.00 H new ATOM 30 N GLY A 4 -8.492 2.515 -8.074 1.00 0.00 N ATOM 31 CA GLY A 4 -8.289 1.111 -8.374 1.00 0.00 C ATOM 32 C GLY A 4 -7.497 0.898 -9.649 1.00 0.00 C ATOM 33 O GLY A 4 -8.055 0.519 -10.680 1.00 0.00 O ATOM 0 H GLY A 4 -8.318 2.776 -7.103 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.767 0.637 -7.543 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.257 0.619 -8.465 1.00 0.00 H new ATOM 37 N SER A 5 -6.192 1.144 -9.581 1.00 0.00 N ATOM 38 CA SER A 5 -5.322 0.982 -10.740 1.00 0.00 C ATOM 39 C SER A 5 -4.479 -0.283 -10.616 1.00 0.00 C ATOM 40 O SER A 5 -4.524 -1.159 -11.478 1.00 0.00 O ATOM 41 CB SER A 5 -4.411 2.203 -10.896 1.00 0.00 C ATOM 42 OG SER A 5 -5.170 3.396 -10.984 1.00 0.00 O ATOM 0 H SER A 5 -5.714 1.456 -8.736 1.00 0.00 H new ATOM 0 HA SER A 5 -5.952 0.892 -11.625 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.730 2.263 -10.047 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.798 2.091 -11.790 1.00 0.00 H new ATOM 0 HG SER A 5 -4.566 4.162 -11.082 1.00 0.00 H new ATOM 48 N SER A 6 -3.711 -0.370 -9.534 1.00 0.00 N ATOM 49 CA SER A 6 -2.854 -1.525 -9.296 1.00 0.00 C ATOM 50 C SER A 6 -2.669 -1.765 -7.802 1.00 0.00 C ATOM 51 O SER A 6 -2.046 -0.964 -7.105 1.00 0.00 O ATOM 52 CB SER A 6 -1.493 -1.324 -9.965 1.00 0.00 C ATOM 53 OG SER A 6 -0.723 -2.513 -9.923 1.00 0.00 O ATOM 0 H SER A 6 -3.665 0.346 -8.809 1.00 0.00 H new ATOM 0 HA SER A 6 -3.337 -2.400 -9.730 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.635 -1.016 -11.001 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.954 -0.520 -9.465 1.00 0.00 H new ATOM 0 HG SER A 6 -1.158 -3.164 -9.334 1.00 0.00 H new ATOM 59 N GLY A 7 -3.214 -2.875 -7.314 1.00 0.00 N ATOM 60 CA GLY A 7 -3.098 -3.203 -5.905 1.00 0.00 C ATOM 61 C GLY A 7 -3.358 -4.670 -5.627 1.00 0.00 C ATOM 62 O GLY A 7 -2.649 -5.293 -4.836 1.00 0.00 O ATOM 0 H GLY A 7 -3.734 -3.554 -7.870 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.099 -2.942 -5.556 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.803 -2.598 -5.335 1.00 0.00 H new ATOM 66 N GLU A 8 -4.378 -5.222 -6.276 1.00 0.00 N ATOM 67 CA GLU A 8 -4.730 -6.625 -6.092 1.00 0.00 C ATOM 68 C GLU A 8 -4.598 -7.031 -4.627 1.00 0.00 C ATOM 69 O GLU A 8 -4.346 -8.195 -4.314 1.00 0.00 O ATOM 70 CB GLU A 8 -3.840 -7.516 -6.961 1.00 0.00 C ATOM 71 CG GLU A 8 -3.566 -6.941 -8.341 1.00 0.00 C ATOM 72 CD GLU A 8 -4.606 -7.357 -9.363 1.00 0.00 C ATOM 73 OE1 GLU A 8 -5.805 -7.099 -9.129 1.00 0.00 O ATOM 74 OE2 GLU A 8 -4.219 -7.940 -10.398 1.00 0.00 O ATOM 0 H GLU A 8 -4.975 -4.720 -6.933 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.769 -6.755 -6.396 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.891 -7.678 -6.449 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.313 -8.492 -7.070 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.538 -5.853 -8.278 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.581 -7.266 -8.677 1.00 0.00 H new ATOM 81 N ASP A 9 -4.770 -6.064 -3.733 1.00 0.00 N ATOM 82 CA ASP A 9 -4.672 -6.319 -2.301 1.00 0.00 C ATOM 83 C ASP A 9 -3.587 -7.350 -2.007 1.00 0.00 C ATOM 84 O ASP A 9 -3.764 -8.229 -1.161 1.00 0.00 O ATOM 85 CB ASP A 9 -6.014 -6.802 -1.753 1.00 0.00 C ATOM 86 CG ASP A 9 -6.183 -6.496 -0.279 1.00 0.00 C ATOM 87 OD1 ASP A 9 -5.602 -7.228 0.550 1.00 0.00 O ATOM 88 OD2 ASP A 9 -6.896 -5.524 0.048 1.00 0.00 O ATOM 0 H ASP A 9 -4.978 -5.095 -3.975 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.404 -5.384 -1.808 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.822 -6.332 -2.313 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.101 -7.877 -1.910 1.00 0.00 H new ATOM 93 N LEU A 10 -2.465 -7.239 -2.709 1.00 0.00 N ATOM 94 CA LEU A 10 -1.351 -8.163 -2.525 1.00 0.00 C ATOM 95 C LEU A 10 -1.050 -8.364 -1.042 1.00 0.00 C ATOM 96 O LEU A 10 -1.378 -7.529 -0.199 1.00 0.00 O ATOM 97 CB LEU A 10 -0.105 -7.641 -3.243 1.00 0.00 C ATOM 98 CG LEU A 10 -0.057 -7.867 -4.754 1.00 0.00 C ATOM 99 CD1 LEU A 10 1.312 -7.504 -5.305 1.00 0.00 C ATOM 100 CD2 LEU A 10 -0.403 -9.311 -5.088 1.00 0.00 C ATOM 0 H LEU A 10 -2.302 -6.518 -3.412 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.634 -9.124 -2.954 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.022 -6.571 -3.053 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.771 -8.112 -2.797 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.797 -7.219 -5.223 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.327 -7.671 -6.382 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.521 -6.454 -5.098 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.072 -8.125 -4.831 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.364 -9.454 -6.168 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.313 -9.977 -4.608 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.407 -9.537 -4.728 1.00 0.00 H new ATOM 112 N PRO A 11 -0.411 -9.496 -0.717 1.00 0.00 N ATOM 113 CA PRO A 11 -0.049 -9.833 0.663 1.00 0.00 C ATOM 114 C PRO A 11 1.057 -8.936 1.208 1.00 0.00 C ATOM 115 O PRO A 11 2.235 -9.294 1.172 1.00 0.00 O ATOM 116 CB PRO A 11 0.439 -11.280 0.560 1.00 0.00 C ATOM 117 CG PRO A 11 0.903 -11.423 -0.848 1.00 0.00 C ATOM 118 CD PRO A 11 0.011 -10.537 -1.671 1.00 0.00 C ATOM 0 HA PRO A 11 -0.887 -9.699 1.347 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.247 -11.477 1.265 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.361 -11.985 0.787 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.947 -11.125 -0.947 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.835 -12.460 -1.178 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.543 -10.111 -2.522 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.842 -11.085 -2.071 1.00 0.00 H new ATOM 126 N LEU A 12 0.671 -7.769 1.713 1.00 0.00 N ATOM 127 CA LEU A 12 1.630 -6.820 2.267 1.00 0.00 C ATOM 128 C LEU A 12 2.625 -7.523 3.184 1.00 0.00 C ATOM 129 O LEU A 12 2.292 -8.476 3.889 1.00 0.00 O ATOM 130 CB LEU A 12 0.900 -5.717 3.037 1.00 0.00 C ATOM 131 CG LEU A 12 0.128 -4.706 2.190 1.00 0.00 C ATOM 132 CD1 LEU A 12 -0.848 -3.923 3.054 1.00 0.00 C ATOM 133 CD2 LEU A 12 1.087 -3.764 1.478 1.00 0.00 C ATOM 0 H LEU A 12 -0.300 -7.458 1.750 1.00 0.00 H new ATOM 0 HA LEU A 12 2.181 -6.373 1.439 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.203 -6.186 3.731 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.631 -5.175 3.637 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.441 -5.250 1.436 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.389 -3.208 2.435 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.556 -4.610 3.518 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.300 -3.389 3.830 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.520 -3.051 0.880 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.683 -3.226 2.215 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.747 -4.339 0.828 1.00 0.00 H new ATOM 145 N PRO A 13 3.878 -7.044 3.177 1.00 0.00 N ATOM 146 CA PRO A 13 4.947 -7.611 4.005 1.00 0.00 C ATOM 147 C PRO A 13 4.742 -7.328 5.489 1.00 0.00 C ATOM 148 O PRO A 13 3.891 -6.530 5.882 1.00 0.00 O ATOM 149 CB PRO A 13 6.204 -6.902 3.494 1.00 0.00 C ATOM 150 CG PRO A 13 5.710 -5.617 2.924 1.00 0.00 C ATOM 151 CD PRO A 13 4.347 -5.912 2.361 1.00 0.00 C ATOM 0 HA PRO A 13 4.992 -8.697 3.926 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.916 -6.729 4.301 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.716 -7.499 2.739 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.657 -4.844 3.691 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.382 -5.250 2.148 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.682 -5.052 2.447 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.397 -6.172 1.304 1.00 0.00 H new ATOM 159 N PRO A 14 5.540 -7.998 6.335 1.00 0.00 N ATOM 160 CA PRO A 14 5.465 -7.834 7.789 1.00 0.00 C ATOM 161 C PRO A 14 5.964 -6.467 8.246 1.00 0.00 C ATOM 162 O PRO A 14 7.163 -6.190 8.211 1.00 0.00 O ATOM 163 CB PRO A 14 6.381 -8.941 8.319 1.00 0.00 C ATOM 164 CG PRO A 14 7.341 -9.202 7.209 1.00 0.00 C ATOM 165 CD PRO A 14 6.576 -8.965 5.936 1.00 0.00 C ATOM 0 HA PRO A 14 4.440 -7.899 8.153 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.899 -8.626 9.225 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.814 -9.837 8.571 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.204 -8.539 7.275 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.720 -10.223 7.252 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.217 -8.565 5.150 1.00 0.00 H new ATOM 0 HD3 PRO A 14 6.139 -9.887 5.552 1.00 0.00 H new ATOM 173 N GLY A 15 5.037 -5.616 8.674 1.00 0.00 N ATOM 174 CA GLY A 15 5.403 -4.288 9.131 1.00 0.00 C ATOM 175 C GLY A 15 4.653 -3.194 8.396 1.00 0.00 C ATOM 176 O GLY A 15 4.720 -2.025 8.775 1.00 0.00 O ATOM 0 H GLY A 15 4.039 -5.822 8.713 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.203 -4.207 10.199 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.475 -4.143 8.996 1.00 0.00 H new ATOM 180 N TRP A 16 3.939 -3.574 7.343 1.00 0.00 N ATOM 181 CA TRP A 16 3.175 -2.616 6.552 1.00 0.00 C ATOM 182 C TRP A 16 1.697 -2.657 6.928 1.00 0.00 C ATOM 183 O TRP A 16 1.208 -3.656 7.454 1.00 0.00 O ATOM 184 CB TRP A 16 3.342 -2.907 5.060 1.00 0.00 C ATOM 185 CG TRP A 16 4.659 -2.451 4.510 1.00 0.00 C ATOM 186 CD1 TRP A 16 5.899 -2.867 4.902 1.00 0.00 C ATOM 187 CD2 TRP A 16 4.868 -1.489 3.470 1.00 0.00 C ATOM 188 NE1 TRP A 16 6.866 -2.222 4.168 1.00 0.00 N ATOM 189 CE2 TRP A 16 6.259 -1.372 3.282 1.00 0.00 C ATOM 190 CE3 TRP A 16 4.013 -0.716 2.678 1.00 0.00 C ATOM 191 CZ2 TRP A 16 6.812 -0.513 2.337 1.00 0.00 C ATOM 192 CZ3 TRP A 16 4.565 0.135 1.740 1.00 0.00 C ATOM 193 CH2 TRP A 16 5.953 0.231 1.575 1.00 0.00 C ATOM 0 H TRP A 16 3.873 -4.538 7.017 1.00 0.00 H new ATOM 0 HA TRP A 16 3.558 -1.618 6.765 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.238 -3.979 4.892 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.538 -2.419 4.510 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.092 -3.596 5.675 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.872 -2.355 4.267 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.942 -0.783 2.797 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.882 -0.436 2.210 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.915 0.737 1.123 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.353 0.905 0.832 1.00 0.00 H new ATOM 204 N SER A 17 0.992 -1.563 6.655 1.00 0.00 N ATOM 205 CA SER A 17 -0.429 -1.473 6.968 1.00 0.00 C ATOM 206 C SER A 17 -1.126 -0.475 6.048 1.00 0.00 C ATOM 207 O SER A 17 -0.726 0.685 5.954 1.00 0.00 O ATOM 208 CB SER A 17 -0.626 -1.060 8.428 1.00 0.00 C ATOM 209 OG SER A 17 -0.487 0.341 8.585 1.00 0.00 O ATOM 0 H SER A 17 1.382 -0.728 6.218 1.00 0.00 H new ATOM 0 HA SER A 17 -0.873 -2.456 6.812 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.614 -1.371 8.767 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.102 -1.573 9.056 1.00 0.00 H new ATOM 0 HG SER A 17 -0.377 0.759 7.706 1.00 0.00 H new ATOM 215 N VAL A 18 -2.170 -0.937 5.367 1.00 0.00 N ATOM 216 CA VAL A 18 -2.925 -0.086 4.454 1.00 0.00 C ATOM 217 C VAL A 18 -4.101 0.574 5.164 1.00 0.00 C ATOM 218 O VAL A 18 -4.718 -0.019 6.048 1.00 0.00 O ATOM 219 CB VAL A 18 -3.450 -0.886 3.248 1.00 0.00 C ATOM 220 CG1 VAL A 18 -4.599 -1.792 3.667 1.00 0.00 C ATOM 221 CG2 VAL A 18 -3.882 0.054 2.133 1.00 0.00 C ATOM 0 H VAL A 18 -2.512 -1.896 5.430 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.241 0.685 4.099 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.642 -1.514 2.871 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.957 -2.349 2.801 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.253 -2.489 4.430 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.411 -1.187 4.070 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.250 -0.528 1.288 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.675 0.709 2.496 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.031 0.656 1.815 1.00 0.00 H new ATOM 231 N ASP A 19 -4.406 1.806 4.770 1.00 0.00 N ATOM 232 CA ASP A 19 -5.510 2.548 5.367 1.00 0.00 C ATOM 233 C ASP A 19 -6.133 3.505 4.354 1.00 0.00 C ATOM 234 O ASP A 19 -5.439 4.058 3.501 1.00 0.00 O ATOM 235 CB ASP A 19 -5.027 3.326 6.592 1.00 0.00 C ATOM 236 CG ASP A 19 -5.114 2.510 7.866 1.00 0.00 C ATOM 237 OD1 ASP A 19 -6.244 2.195 8.293 1.00 0.00 O ATOM 238 OD2 ASP A 19 -4.052 2.187 8.439 1.00 0.00 O ATOM 0 H ASP A 19 -3.904 2.311 4.040 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.270 1.831 5.678 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -3.995 3.641 6.435 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -5.624 4.232 6.702 1.00 0.00 H new ATOM 243 N TRP A 20 -7.443 3.695 4.455 1.00 0.00 N ATOM 244 CA TRP A 20 -8.158 4.585 3.547 1.00 0.00 C ATOM 245 C TRP A 20 -8.403 5.942 4.196 1.00 0.00 C ATOM 246 O TRP A 20 -8.955 6.027 5.293 1.00 0.00 O ATOM 247 CB TRP A 20 -9.490 3.957 3.130 1.00 0.00 C ATOM 248 CG TRP A 20 -9.333 2.808 2.180 1.00 0.00 C ATOM 249 CD1 TRP A 20 -9.324 2.868 0.815 1.00 0.00 C ATOM 250 CD2 TRP A 20 -9.165 1.429 2.524 1.00 0.00 C ATOM 251 NE1 TRP A 20 -9.161 1.609 0.290 1.00 0.00 N ATOM 252 CE2 TRP A 20 -9.060 0.708 1.318 1.00 0.00 C ATOM 253 CE3 TRP A 20 -9.091 0.732 3.732 1.00 0.00 C ATOM 254 CZ2 TRP A 20 -8.886 -0.672 1.289 1.00 0.00 C ATOM 255 CZ3 TRP A 20 -8.919 -0.639 3.703 1.00 0.00 C ATOM 256 CH2 TRP A 20 -8.817 -1.330 2.488 1.00 0.00 C ATOM 0 H TRP A 20 -8.032 3.245 5.156 1.00 0.00 H new ATOM 0 HA TRP A 20 -7.540 4.733 2.661 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -10.016 3.614 4.021 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -10.114 4.721 2.666 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -9.430 3.772 0.234 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -9.122 1.382 -0.704 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -9.167 1.256 4.673 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -8.808 -1.206 0.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -8.862 -1.187 4.632 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -8.681 -2.401 2.497 1.00 0.00 H new ATOM 267 N THR A 21 -7.987 7.004 3.512 1.00 0.00 N ATOM 268 CA THR A 21 -8.161 8.357 4.022 1.00 0.00 C ATOM 269 C THR A 21 -9.594 8.841 3.823 1.00 0.00 C ATOM 270 O THR A 21 -10.375 8.218 3.105 1.00 0.00 O ATOM 271 CB THR A 21 -7.199 9.345 3.334 1.00 0.00 C ATOM 272 OG1 THR A 21 -7.544 9.483 1.952 1.00 0.00 O ATOM 273 CG2 THR A 21 -5.759 8.871 3.459 1.00 0.00 C ATOM 0 H THR A 21 -7.527 6.952 2.603 1.00 0.00 H new ATOM 0 HA THR A 21 -7.936 8.323 5.088 1.00 0.00 H new ATOM 0 HB THR A 21 -7.291 10.312 3.828 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.929 10.114 1.523 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.097 9.583 2.966 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.491 8.796 4.513 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.655 7.894 2.988 1.00 0.00 H new ATOM 281 N MET A 22 -9.932 9.954 4.465 1.00 0.00 N ATOM 282 CA MET A 22 -11.271 10.522 4.356 1.00 0.00 C ATOM 283 C MET A 22 -11.747 10.518 2.907 1.00 0.00 C ATOM 284 O MET A 22 -12.757 9.896 2.578 1.00 0.00 O ATOM 285 CB MET A 22 -11.290 11.949 4.908 1.00 0.00 C ATOM 286 CG MET A 22 -12.640 12.367 5.465 1.00 0.00 C ATOM 287 SD MET A 22 -12.851 11.907 7.196 1.00 0.00 S ATOM 288 CE MET A 22 -13.067 10.135 7.052 1.00 0.00 C ATOM 0 H MET A 22 -9.298 10.480 5.066 1.00 0.00 H new ATOM 0 HA MET A 22 -11.949 9.904 4.944 1.00 0.00 H new ATOM 0 HB2 MET A 22 -10.539 12.036 5.694 1.00 0.00 H new ATOM 0 HB3 MET A 22 -11.003 12.640 4.115 1.00 0.00 H new ATOM 0 HG2 MET A 22 -12.752 13.447 5.364 1.00 0.00 H new ATOM 0 HG3 MET A 22 -13.431 11.908 4.872 1.00 0.00 H new ATOM 0 HE1 MET A 22 -13.535 9.751 7.958 1.00 0.00 H new ATOM 0 HE2 MET A 22 -13.702 9.914 6.194 1.00 0.00 H new ATOM 0 HE3 MET A 22 -12.096 9.660 6.916 1.00 0.00 H new ATOM 298 N ARG A 23 -11.014 11.215 2.045 1.00 0.00 N ATOM 299 CA ARG A 23 -11.363 11.294 0.633 1.00 0.00 C ATOM 300 C ARG A 23 -11.777 9.925 0.099 1.00 0.00 C ATOM 301 O ARG A 23 -12.801 9.792 -0.570 1.00 0.00 O ATOM 302 CB ARG A 23 -10.183 11.832 -0.177 1.00 0.00 C ATOM 303 CG ARG A 23 -10.565 12.304 -1.572 1.00 0.00 C ATOM 304 CD ARG A 23 -10.641 11.142 -2.550 1.00 0.00 C ATOM 305 NE ARG A 23 -10.979 11.585 -3.899 1.00 0.00 N ATOM 306 CZ ARG A 23 -11.525 10.795 -4.818 1.00 0.00 C ATOM 307 NH1 ARG A 23 -11.794 9.529 -4.531 1.00 0.00 N ATOM 308 NH2 ARG A 23 -11.805 11.272 -6.024 1.00 0.00 N ATOM 0 H ARG A 23 -10.174 11.734 2.301 1.00 0.00 H new ATOM 0 HA ARG A 23 -12.206 11.977 0.531 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.729 12.661 0.366 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.426 11.053 -0.261 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -11.528 12.813 -1.534 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.833 13.031 -1.925 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.684 10.620 -2.569 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.387 10.426 -2.206 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.786 12.554 -4.150 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.582 9.160 -3.604 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.213 8.924 -5.237 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.601 12.246 -6.247 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.224 10.664 -6.728 1.00 0.00 H new ATOM 322 N GLY A 24 -10.972 8.910 0.399 1.00 0.00 N ATOM 323 CA GLY A 24 -11.271 7.565 -0.059 1.00 0.00 C ATOM 324 C GLY A 24 -10.123 6.948 -0.833 1.00 0.00 C ATOM 325 O GLY A 24 -10.337 6.113 -1.712 1.00 0.00 O ATOM 0 H GLY A 24 -10.118 8.995 0.951 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.506 6.936 0.800 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.160 7.588 -0.690 1.00 0.00 H new ATOM 329 N ARG A 25 -8.902 7.361 -0.507 1.00 0.00 N ATOM 330 CA ARG A 25 -7.717 6.844 -1.180 1.00 0.00 C ATOM 331 C ARG A 25 -7.037 5.769 -0.337 1.00 0.00 C ATOM 332 O ARG A 25 -6.975 5.873 0.889 1.00 0.00 O ATOM 333 CB ARG A 25 -6.732 7.979 -1.468 1.00 0.00 C ATOM 334 CG ARG A 25 -7.070 8.776 -2.717 1.00 0.00 C ATOM 335 CD ARG A 25 -6.421 10.152 -2.693 1.00 0.00 C ATOM 336 NE ARG A 25 -6.617 10.870 -3.949 1.00 0.00 N ATOM 337 CZ ARG A 25 -6.562 12.194 -4.054 1.00 0.00 C ATOM 338 NH1 ARG A 25 -6.321 12.939 -2.984 1.00 0.00 N ATOM 339 NH2 ARG A 25 -6.750 12.775 -5.232 1.00 0.00 N ATOM 0 H ARG A 25 -8.708 8.051 0.218 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.032 6.397 -2.123 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.708 8.654 -0.612 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.731 7.562 -1.573 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.736 8.230 -3.600 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.152 8.884 -2.799 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.838 10.736 -1.873 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.354 10.046 -2.498 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.806 10.327 -4.791 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.177 12.496 -2.076 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.280 13.955 -3.069 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.937 12.206 -6.057 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.708 13.791 -5.312 1.00 0.00 H new ATOM 353 N LYS A 26 -6.530 4.736 -1.001 1.00 0.00 N ATOM 354 CA LYS A 26 -5.854 3.642 -0.314 1.00 0.00 C ATOM 355 C LYS A 26 -4.343 3.848 -0.316 1.00 0.00 C ATOM 356 O LYS A 26 -3.710 3.858 -1.373 1.00 0.00 O ATOM 357 CB LYS A 26 -6.199 2.307 -0.976 1.00 0.00 C ATOM 358 CG LYS A 26 -5.584 1.104 -0.280 1.00 0.00 C ATOM 359 CD LYS A 26 -5.519 -0.102 -1.201 1.00 0.00 C ATOM 360 CE LYS A 26 -5.628 -1.403 -0.423 1.00 0.00 C ATOM 361 NZ LYS A 26 -5.071 -2.554 -1.188 1.00 0.00 N ATOM 0 H LYS A 26 -6.574 4.633 -2.015 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.199 3.628 0.720 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.283 2.190 -0.995 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.862 2.328 -2.012 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.580 1.355 0.063 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.170 0.856 0.605 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.325 -0.046 -1.933 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.582 -0.087 -1.757 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.098 -1.305 0.524 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.674 -1.597 -0.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.865 -3.337 -0.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.764 -2.868 -1.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.195 -2.262 -1.666 1.00 0.00 H new ATOM 375 N TYR A 27 -3.770 4.010 0.871 1.00 0.00 N ATOM 376 CA TYR A 27 -2.333 4.216 1.004 1.00 0.00 C ATOM 377 C TYR A 27 -1.724 3.202 1.969 1.00 0.00 C ATOM 378 O TYR A 27 -2.335 2.842 2.976 1.00 0.00 O ATOM 379 CB TYR A 27 -2.044 5.637 1.491 1.00 0.00 C ATOM 380 CG TYR A 27 -2.393 5.862 2.945 1.00 0.00 C ATOM 381 CD1 TYR A 27 -3.717 5.981 3.352 1.00 0.00 C ATOM 382 CD2 TYR A 27 -1.400 5.956 3.912 1.00 0.00 C ATOM 383 CE1 TYR A 27 -4.041 6.187 4.679 1.00 0.00 C ATOM 384 CE2 TYR A 27 -1.715 6.161 5.242 1.00 0.00 C ATOM 385 CZ TYR A 27 -3.037 6.275 5.620 1.00 0.00 C ATOM 386 OH TYR A 27 -3.354 6.481 6.943 1.00 0.00 O ATOM 0 H TYR A 27 -4.279 4.003 1.755 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.879 4.075 0.023 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.986 5.855 1.342 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.604 6.343 0.878 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.506 5.911 2.618 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.364 5.867 3.619 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.075 6.279 4.978 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.931 6.232 5.981 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.229 6.084 7.135 1.00 0.00 H new ATOM 396 N TYR A 28 -0.517 2.746 1.653 1.00 0.00 N ATOM 397 CA TYR A 28 0.174 1.772 2.489 1.00 0.00 C ATOM 398 C TYR A 28 1.230 2.451 3.357 1.00 0.00 C ATOM 399 O TYR A 28 2.036 3.243 2.866 1.00 0.00 O ATOM 400 CB TYR A 28 0.828 0.696 1.621 1.00 0.00 C ATOM 401 CG TYR A 28 -0.081 0.156 0.539 1.00 0.00 C ATOM 402 CD1 TYR A 28 -0.955 -0.893 0.798 1.00 0.00 C ATOM 403 CD2 TYR A 28 -0.065 0.694 -0.742 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.786 -1.389 -0.186 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.894 0.205 -1.732 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.752 -0.837 -1.450 1.00 0.00 C ATOM 407 OH TYR A 28 -2.579 -1.328 -2.435 1.00 0.00 O ATOM 0 H TYR A 28 0.003 3.035 0.824 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.563 1.305 3.142 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.724 1.109 1.158 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.149 -0.128 2.259 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.984 -1.328 1.786 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.607 1.509 -0.967 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.459 -2.205 0.032 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.871 0.636 -2.722 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.431 -0.829 -3.265 1.00 0.00 H new ATOM 417 N ILE A 29 1.218 2.135 4.647 1.00 0.00 N ATOM 418 CA ILE A 29 2.176 2.713 5.583 1.00 0.00 C ATOM 419 C ILE A 29 3.295 1.729 5.901 1.00 0.00 C ATOM 420 O ILE A 29 3.048 0.545 6.136 1.00 0.00 O ATOM 421 CB ILE A 29 1.492 3.137 6.897 1.00 0.00 C ATOM 422 CG1 ILE A 29 0.287 4.035 6.603 1.00 0.00 C ATOM 423 CG2 ILE A 29 2.482 3.852 7.802 1.00 0.00 C ATOM 424 CD1 ILE A 29 -0.814 3.925 7.634 1.00 0.00 C ATOM 0 H ILE A 29 0.557 1.483 5.068 1.00 0.00 H new ATOM 0 HA ILE A 29 2.597 3.595 5.100 1.00 0.00 H new ATOM 0 HB ILE A 29 1.139 2.243 7.411 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.621 5.071 6.549 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.117 3.779 5.623 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.984 4.145 8.726 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.312 3.184 8.033 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.861 4.740 7.297 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.635 4.588 7.362 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.175 2.897 7.672 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.426 4.210 8.612 1.00 0.00 H new ATOM 436 N ASP A 30 4.528 2.226 5.909 1.00 0.00 N ATOM 437 CA ASP A 30 5.687 1.391 6.202 1.00 0.00 C ATOM 438 C ASP A 30 6.245 1.703 7.587 1.00 0.00 C ATOM 439 O ASP A 30 6.876 2.739 7.795 1.00 0.00 O ATOM 440 CB ASP A 30 6.771 1.597 5.143 1.00 0.00 C ATOM 441 CG ASP A 30 7.795 0.479 5.137 1.00 0.00 C ATOM 442 OD1 ASP A 30 7.827 -0.301 6.112 1.00 0.00 O ATOM 443 OD2 ASP A 30 8.564 0.385 4.159 1.00 0.00 O ATOM 0 H ASP A 30 4.750 3.203 5.716 1.00 0.00 H new ATOM 0 HA ASP A 30 5.367 0.349 6.185 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.306 1.665 4.160 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.275 2.546 5.323 1.00 0.00 H new ATOM 448 N HIS A 31 6.007 0.799 8.533 1.00 0.00 N ATOM 449 CA HIS A 31 6.486 0.978 9.899 1.00 0.00 C ATOM 450 C HIS A 31 7.961 0.607 10.011 1.00 0.00 C ATOM 451 O HIS A 31 8.635 0.980 10.970 1.00 0.00 O ATOM 452 CB HIS A 31 5.660 0.129 10.866 1.00 0.00 C ATOM 453 CG HIS A 31 4.217 0.525 10.928 1.00 0.00 C ATOM 454 ND1 HIS A 31 3.783 1.701 11.504 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.106 -0.105 10.479 1.00 0.00 C ATOM 456 CE1 HIS A 31 2.467 1.775 11.409 1.00 0.00 C ATOM 457 NE2 HIS A 31 2.032 0.692 10.790 1.00 0.00 N ATOM 0 H HIS A 31 5.486 -0.064 8.378 1.00 0.00 H new ATOM 0 HA HIS A 31 6.373 2.030 10.162 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.729 -0.917 10.568 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.092 0.205 11.864 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.071 -1.057 9.971 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.852 2.583 11.775 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.057 0.482 10.578 1.00 0.00 H new ATOM 465 N ASN A 32 8.458 -0.132 9.022 1.00 0.00 N ATOM 466 CA ASN A 32 9.853 -0.554 9.011 1.00 0.00 C ATOM 467 C ASN A 32 10.768 0.600 8.614 1.00 0.00 C ATOM 468 O ASN A 32 11.871 0.743 9.144 1.00 0.00 O ATOM 469 CB ASN A 32 10.045 -1.726 8.046 1.00 0.00 C ATOM 470 CG ASN A 32 8.914 -2.734 8.128 1.00 0.00 C ATOM 471 OD1 ASN A 32 8.774 -3.446 9.122 1.00 0.00 O ATOM 472 ND2 ASN A 32 8.101 -2.798 7.081 1.00 0.00 N ATOM 0 H ASN A 32 7.915 -0.450 8.219 1.00 0.00 H new ATOM 0 HA ASN A 32 10.117 -0.874 10.019 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.116 -1.346 7.027 1.00 0.00 H new ATOM 0 HB3 ASN A 32 10.989 -2.224 8.267 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.322 -3.457 7.079 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.255 -2.188 6.278 1.00 0.00 H new ATOM 479 N THR A 33 10.303 1.422 7.679 1.00 0.00 N ATOM 480 CA THR A 33 11.079 2.563 7.211 1.00 0.00 C ATOM 481 C THR A 33 10.407 3.878 7.589 1.00 0.00 C ATOM 482 O THR A 33 10.998 4.949 7.460 1.00 0.00 O ATOM 483 CB THR A 33 11.274 2.522 5.683 1.00 0.00 C ATOM 484 OG1 THR A 33 10.004 2.588 5.025 1.00 0.00 O ATOM 485 CG2 THR A 33 12.002 1.253 5.266 1.00 0.00 C ATOM 0 H THR A 33 9.393 1.319 7.231 1.00 0.00 H new ATOM 0 HA THR A 33 12.053 2.502 7.697 1.00 0.00 H new ATOM 0 HB THR A 33 11.878 3.381 5.392 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.815 3.515 4.771 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.129 1.245 4.183 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.980 1.220 5.746 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.420 0.383 5.569 1.00 0.00 H new ATOM 493 N ASN A 34 9.166 3.789 8.058 1.00 0.00 N ATOM 494 CA ASN A 34 8.413 4.972 8.456 1.00 0.00 C ATOM 495 C ASN A 34 8.085 5.841 7.246 1.00 0.00 C ATOM 496 O ASN A 34 8.264 7.060 7.274 1.00 0.00 O ATOM 497 CB ASN A 34 9.204 5.785 9.482 1.00 0.00 C ATOM 498 CG ASN A 34 9.848 4.911 10.541 1.00 0.00 C ATOM 499 OD1 ASN A 34 9.564 3.716 10.631 1.00 0.00 O ATOM 500 ND2 ASN A 34 10.721 5.504 11.347 1.00 0.00 N ATOM 0 H ASN A 34 8.661 2.910 8.171 1.00 0.00 H new ATOM 0 HA ASN A 34 7.478 4.641 8.908 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.976 6.359 8.969 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.540 6.503 9.962 1.00 0.00 H new ATOM 0 HD21 ASN A 34 11.187 4.966 12.078 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.925 6.497 11.235 1.00 0.00 H new ATOM 507 N THR A 35 7.603 5.206 6.181 1.00 0.00 N ATOM 508 CA THR A 35 7.250 5.920 4.961 1.00 0.00 C ATOM 509 C THR A 35 5.960 5.375 4.358 1.00 0.00 C ATOM 510 O THR A 35 5.610 4.212 4.561 1.00 0.00 O ATOM 511 CB THR A 35 8.373 5.826 3.911 1.00 0.00 C ATOM 512 OG1 THR A 35 8.832 4.474 3.804 1.00 0.00 O ATOM 513 CG2 THR A 35 9.536 6.734 4.280 1.00 0.00 C ATOM 0 H THR A 35 7.449 4.199 6.140 1.00 0.00 H new ATOM 0 HA THR A 35 7.106 6.965 5.237 1.00 0.00 H new ATOM 0 HB THR A 35 7.971 6.149 2.951 1.00 0.00 H new ATOM 0 HG1 THR A 35 8.385 4.036 3.050 1.00 0.00 H new ATOM 0 HG21 THR A 35 10.317 6.651 3.524 1.00 0.00 H new ATOM 0 HG22 THR A 35 9.190 7.766 4.332 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.936 6.437 5.249 1.00 0.00 H new ATOM 521 N THR A 36 5.254 6.223 3.616 1.00 0.00 N ATOM 522 CA THR A 36 4.002 5.827 2.984 1.00 0.00 C ATOM 523 C THR A 36 4.174 5.662 1.478 1.00 0.00 C ATOM 524 O THR A 36 5.072 6.252 0.878 1.00 0.00 O ATOM 525 CB THR A 36 2.887 6.855 3.253 1.00 0.00 C ATOM 526 OG1 THR A 36 3.415 8.183 3.170 1.00 0.00 O ATOM 527 CG2 THR A 36 2.266 6.634 4.624 1.00 0.00 C ATOM 0 H THR A 36 5.529 7.189 3.438 1.00 0.00 H new ATOM 0 HA THR A 36 3.716 4.870 3.421 1.00 0.00 H new ATOM 0 HB THR A 36 2.113 6.725 2.497 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.700 8.831 3.341 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.481 7.372 4.791 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.839 5.632 4.673 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.032 6.739 5.392 1.00 0.00 H new ATOM 535 N HIS A 37 3.307 4.855 0.874 1.00 0.00 N ATOM 536 CA HIS A 37 3.363 4.613 -0.564 1.00 0.00 C ATOM 537 C HIS A 37 1.961 4.451 -1.142 1.00 0.00 C ATOM 538 O HIS A 37 1.182 3.618 -0.680 1.00 0.00 O ATOM 539 CB HIS A 37 4.198 3.367 -0.861 1.00 0.00 C ATOM 540 CG HIS A 37 5.520 3.351 -0.159 1.00 0.00 C ATOM 541 ND1 HIS A 37 6.725 3.285 -0.825 1.00 0.00 N ATOM 542 CD2 HIS A 37 5.823 3.394 1.160 1.00 0.00 C ATOM 543 CE1 HIS A 37 7.713 3.286 0.053 1.00 0.00 C ATOM 544 NE2 HIS A 37 7.191 3.352 1.266 1.00 0.00 N ATOM 0 H HIS A 37 2.558 4.358 1.357 1.00 0.00 H new ATOM 0 HA HIS A 37 3.833 5.476 -1.035 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.631 2.482 -0.571 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.366 3.300 -1.936 1.00 0.00 H new ATOM 0 HD1 HIS A 37 6.837 3.242 -1.838 1.00 0.00 H new ATOM 0 HD2 HIS A 37 5.119 3.451 1.977 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.766 3.241 -0.180 1.00 0.00 H new ATOM 552 N TRP A 38 1.647 5.252 -2.154 1.00 0.00 N ATOM 553 CA TRP A 38 0.337 5.197 -2.794 1.00 0.00 C ATOM 554 C TRP A 38 0.101 3.833 -3.433 1.00 0.00 C ATOM 555 O TRP A 38 -1.004 3.295 -3.377 1.00 0.00 O ATOM 556 CB TRP A 38 0.217 6.297 -3.850 1.00 0.00 C ATOM 557 CG TRP A 38 0.073 7.669 -3.266 1.00 0.00 C ATOM 558 CD1 TRP A 38 0.902 8.735 -3.464 1.00 0.00 C ATOM 559 CD2 TRP A 38 -0.961 8.121 -2.383 1.00 0.00 C ATOM 560 NE1 TRP A 38 0.446 9.824 -2.760 1.00 0.00 N ATOM 561 CE2 TRP A 38 -0.696 9.473 -2.090 1.00 0.00 C ATOM 562 CE3 TRP A 38 -2.086 7.516 -1.816 1.00 0.00 C ATOM 563 CZ2 TRP A 38 -1.515 10.227 -1.253 1.00 0.00 C ATOM 564 CZ3 TRP A 38 -2.897 8.265 -0.986 1.00 0.00 C ATOM 565 CH2 TRP A 38 -2.610 9.608 -0.711 1.00 0.00 C ATOM 0 H TRP A 38 2.281 5.947 -2.549 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.422 5.354 -2.028 1.00 0.00 H new ATOM 0 HB2 TRP A 38 1.099 6.273 -4.490 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.644 6.088 -4.485 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.787 8.724 -4.083 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.886 10.744 -2.740 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.317 6.482 -2.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.295 11.262 -1.039 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.768 7.807 -0.541 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -3.265 10.166 -0.059 1.00 0.00 H new ATOM 576 N SER A 39 1.146 3.279 -4.040 1.00 0.00 N ATOM 577 CA SER A 39 1.050 1.979 -4.693 1.00 0.00 C ATOM 578 C SER A 39 1.607 0.878 -3.797 1.00 0.00 C ATOM 579 O SER A 39 2.373 1.145 -2.870 1.00 0.00 O ATOM 580 CB SER A 39 1.803 1.997 -6.025 1.00 0.00 C ATOM 581 OG SER A 39 1.292 2.999 -6.886 1.00 0.00 O ATOM 0 H SER A 39 2.069 3.710 -4.093 1.00 0.00 H new ATOM 0 HA SER A 39 -0.003 1.772 -4.881 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.863 2.174 -5.845 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.720 1.023 -6.506 1.00 0.00 H new ATOM 0 HG SER A 39 1.791 2.991 -7.729 1.00 0.00 H new ATOM 587 N HIS A 40 1.218 -0.360 -4.079 1.00 0.00 N ATOM 588 CA HIS A 40 1.678 -1.503 -3.298 1.00 0.00 C ATOM 589 C HIS A 40 3.197 -1.630 -3.365 1.00 0.00 C ATOM 590 O HIS A 40 3.817 -1.421 -4.408 1.00 0.00 O ATOM 591 CB HIS A 40 1.024 -2.790 -3.804 1.00 0.00 C ATOM 592 CG HIS A 40 0.839 -3.827 -2.739 1.00 0.00 C ATOM 593 ND1 HIS A 40 1.805 -4.758 -2.420 1.00 0.00 N ATOM 594 CD2 HIS A 40 -0.208 -4.075 -1.918 1.00 0.00 C ATOM 595 CE1 HIS A 40 1.359 -5.536 -1.448 1.00 0.00 C ATOM 596 NE2 HIS A 40 0.141 -5.141 -1.126 1.00 0.00 N ATOM 0 H HIS A 40 0.585 -0.598 -4.843 1.00 0.00 H new ATOM 0 HA HIS A 40 1.390 -1.342 -2.259 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.053 -2.549 -4.237 1.00 0.00 H new ATOM 0 HB3 HIS A 40 1.635 -3.208 -4.604 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.143 -3.535 -1.891 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.899 -6.354 -0.995 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -0.446 -5.560 -0.405 1.00 0.00 H new ATOM 604 N PRO A 41 3.813 -1.982 -2.226 1.00 0.00 N ATOM 605 CA PRO A 41 5.266 -2.144 -2.130 1.00 0.00 C ATOM 606 C PRO A 41 5.764 -3.367 -2.891 1.00 0.00 C ATOM 607 O PRO A 41 6.923 -3.424 -3.305 1.00 0.00 O ATOM 608 CB PRO A 41 5.505 -2.316 -0.627 1.00 0.00 C ATOM 609 CG PRO A 41 4.221 -2.855 -0.098 1.00 0.00 C ATOM 610 CD PRO A 41 3.136 -2.247 -0.945 1.00 0.00 C ATOM 0 HA PRO A 41 5.800 -1.300 -2.567 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.331 -3.000 -0.433 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.760 -1.367 -0.156 1.00 0.00 H new ATOM 0 HG2 PRO A 41 4.200 -3.943 -0.159 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.090 -2.592 0.952 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.294 -2.928 -1.069 1.00 0.00 H new ATOM 0 HD3 PRO A 41 2.744 -1.332 -0.501 1.00 0.00 H new ATOM 618 N LEU A 42 4.883 -4.345 -3.071 1.00 0.00 N ATOM 619 CA LEU A 42 5.234 -5.569 -3.784 1.00 0.00 C ATOM 620 C LEU A 42 5.012 -5.408 -5.285 1.00 0.00 C ATOM 621 O LEU A 42 5.729 -5.996 -6.094 1.00 0.00 O ATOM 622 CB LEU A 42 4.408 -6.743 -3.258 1.00 0.00 C ATOM 623 CG LEU A 42 4.412 -6.942 -1.742 1.00 0.00 C ATOM 624 CD1 LEU A 42 3.606 -8.175 -1.362 1.00 0.00 C ATOM 625 CD2 LEU A 42 5.838 -7.054 -1.223 1.00 0.00 C ATOM 0 H LEU A 42 3.921 -4.315 -2.733 1.00 0.00 H new ATOM 0 HA LEU A 42 6.291 -5.770 -3.612 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.376 -6.610 -3.584 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.775 -7.657 -3.725 1.00 0.00 H new ATOM 0 HG LEU A 42 3.945 -6.072 -1.280 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.621 -8.300 -0.279 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.577 -8.055 -1.700 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.042 -9.055 -1.835 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.822 -7.195 -0.142 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.330 -7.905 -1.693 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.385 -6.142 -1.461 1.00 0.00 H new ATOM 637 N GLU A 43 4.016 -4.606 -5.648 1.00 0.00 N ATOM 638 CA GLU A 43 3.701 -4.367 -7.052 1.00 0.00 C ATOM 639 C GLU A 43 4.889 -3.740 -7.776 1.00 0.00 C ATOM 640 O GLU A 43 5.265 -4.172 -8.865 1.00 0.00 O ATOM 641 CB GLU A 43 2.476 -3.458 -7.175 1.00 0.00 C ATOM 642 CG GLU A 43 1.154 -4.203 -7.087 1.00 0.00 C ATOM 643 CD GLU A 43 0.662 -4.678 -8.440 1.00 0.00 C ATOM 644 OE1 GLU A 43 1.497 -4.833 -9.356 1.00 0.00 O ATOM 645 OE2 GLU A 43 -0.560 -4.894 -8.584 1.00 0.00 O ATOM 0 H GLU A 43 3.414 -4.111 -4.990 1.00 0.00 H new ATOM 0 HA GLU A 43 3.479 -5.327 -7.518 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.512 -2.705 -6.388 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.522 -2.927 -8.126 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.268 -5.061 -6.424 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.403 -3.552 -6.639 1.00 0.00 H new ATOM 652 N SER A 44 5.475 -2.716 -7.162 1.00 0.00 N ATOM 653 CA SER A 44 6.617 -2.025 -7.751 1.00 0.00 C ATOM 654 C SER A 44 7.678 -1.732 -6.693 1.00 0.00 C ATOM 655 O SER A 44 7.364 -1.289 -5.589 1.00 0.00 O ATOM 656 CB SER A 44 6.167 -0.721 -8.411 1.00 0.00 C ATOM 657 OG SER A 44 7.194 -0.178 -9.222 1.00 0.00 O ATOM 0 H SER A 44 5.178 -2.347 -6.258 1.00 0.00 H new ATOM 0 HA SER A 44 7.053 -2.676 -8.509 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.280 -0.904 -9.017 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.886 0.000 -7.644 1.00 0.00 H new ATOM 0 HG SER A 44 6.880 0.654 -9.634 1.00 0.00 H new ATOM 663 N GLY A 45 8.936 -1.985 -7.041 1.00 0.00 N ATOM 664 CA GLY A 45 10.025 -1.743 -6.111 1.00 0.00 C ATOM 665 C GLY A 45 11.345 -2.296 -6.609 1.00 0.00 C ATOM 666 O GLY A 45 11.396 -3.316 -7.298 1.00 0.00 O ATOM 0 H GLY A 45 9.221 -2.353 -7.949 1.00 0.00 H new ATOM 0 HA2 GLY A 45 10.124 -0.671 -5.943 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.785 -2.195 -5.149 1.00 0.00 H new ATOM 670 N PRO A 46 12.446 -1.614 -6.262 1.00 0.00 N ATOM 671 CA PRO A 46 13.794 -2.024 -6.668 1.00 0.00 C ATOM 672 C PRO A 46 14.245 -3.302 -5.970 1.00 0.00 C ATOM 673 O PRO A 46 15.232 -3.923 -6.369 1.00 0.00 O ATOM 674 CB PRO A 46 14.668 -0.843 -6.240 1.00 0.00 C ATOM 675 CG PRO A 46 13.918 -0.201 -5.125 1.00 0.00 C ATOM 676 CD PRO A 46 12.461 -0.390 -5.443 1.00 0.00 C ATOM 0 HA PRO A 46 13.849 -2.248 -7.733 1.00 0.00 H new ATOM 0 HB2 PRO A 46 15.653 -1.177 -5.914 1.00 0.00 H new ATOM 0 HB3 PRO A 46 14.824 -0.147 -7.064 1.00 0.00 H new ATOM 0 HG2 PRO A 46 14.171 -0.660 -4.169 1.00 0.00 H new ATOM 0 HG3 PRO A 46 14.166 0.857 -5.046 1.00 0.00 H new ATOM 0 HD2 PRO A 46 11.864 -0.505 -4.538 1.00 0.00 H new ATOM 0 HD3 PRO A 46 12.055 0.463 -5.987 1.00 0.00 H new ATOM 684 N SER A 47 13.520 -3.690 -4.926 1.00 0.00 N ATOM 685 CA SER A 47 13.849 -4.893 -4.171 1.00 0.00 C ATOM 686 C SER A 47 12.713 -5.908 -4.245 1.00 0.00 C ATOM 687 O SER A 47 11.550 -5.572 -4.022 1.00 0.00 O ATOM 688 CB SER A 47 14.138 -4.540 -2.711 1.00 0.00 C ATOM 689 OG SER A 47 14.304 -5.709 -1.927 1.00 0.00 O ATOM 0 H SER A 47 12.701 -3.188 -4.584 1.00 0.00 H new ATOM 0 HA SER A 47 14.740 -5.338 -4.614 1.00 0.00 H new ATOM 0 HB2 SER A 47 15.038 -3.928 -2.653 1.00 0.00 H new ATOM 0 HB3 SER A 47 13.320 -3.942 -2.309 1.00 0.00 H new ATOM 0 HG SER A 47 14.489 -5.457 -0.998 1.00 0.00 H new ATOM 695 N SER A 48 13.059 -7.152 -4.560 1.00 0.00 N ATOM 696 CA SER A 48 12.069 -8.218 -4.668 1.00 0.00 C ATOM 697 C SER A 48 11.110 -8.190 -3.481 1.00 0.00 C ATOM 698 O SER A 48 9.893 -8.256 -3.651 1.00 0.00 O ATOM 699 CB SER A 48 12.761 -9.580 -4.746 1.00 0.00 C ATOM 700 OG SER A 48 13.087 -9.910 -6.086 1.00 0.00 O ATOM 0 H SER A 48 14.018 -7.447 -4.745 1.00 0.00 H new ATOM 0 HA SER A 48 11.496 -8.057 -5.581 1.00 0.00 H new ATOM 0 HB2 SER A 48 13.667 -9.566 -4.141 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.110 -10.347 -4.327 1.00 0.00 H new ATOM 0 HG SER A 48 13.530 -10.784 -6.109 1.00 0.00 H new ATOM 706 N GLY A 49 11.669 -8.091 -2.278 1.00 0.00 N ATOM 707 CA GLY A 49 10.850 -8.056 -1.081 1.00 0.00 C ATOM 708 C GLY A 49 10.477 -6.644 -0.675 1.00 0.00 C ATOM 709 O GLY A 49 11.050 -5.675 -1.174 1.00 0.00 O ATOM 0 H GLY A 49 12.674 -8.034 -2.112 1.00 0.00 H new ATOM 0 HA2 GLY A 49 9.942 -8.634 -1.249 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.387 -8.536 -0.263 1.00 0.00 H new TER 713 GLY A 49