USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 202 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 Single : A 1 SER N :NH3+ -129:sc= 0.871 (180deg=-0.102) USER MOD Single : A 1 SER OG : rot 144:sc= 0.101 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= 0.281 K(o=0.28,f=-14!) USER MOD Single : A 21 SER OG : rot 180:sc= 0.416 USER MOD Single : A 22 GLN : amide:sc=-0.00268 X(o=-0.0027,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0282 USER MOD Single : A 31 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0113) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.555 -0.073 -0.193 1.00 0.00 N ATOM 2 CA SER A 1 2.295 -0.122 -1.448 1.00 0.00 C ATOM 3 C SER A 1 3.791 -0.275 -1.191 1.00 0.00 C ATOM 4 O SER A 1 4.349 0.369 -0.304 1.00 0.00 O ATOM 5 CB SER A 1 2.033 1.142 -2.269 1.00 0.00 C ATOM 6 OG SER A 1 0.651 1.295 -2.544 1.00 0.00 O ATOM 0 H1 SER A 1 0.776 -0.761 -0.222 1.00 0.00 H new ATOM 0 H2 SER A 1 2.192 -0.305 0.595 1.00 0.00 H new ATOM 0 H3 SER A 1 1.168 0.882 -0.055 1.00 0.00 H new ATOM 0 HA SER A 1 1.950 -0.990 -2.011 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.398 2.014 -1.726 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.590 1.093 -3.205 1.00 0.00 H new ATOM 0 HG SER A 1 0.417 2.247 -2.526 1.00 0.00 H new ATOM 12 N GLY A 2 4.435 -1.134 -1.976 1.00 0.00 N ATOM 13 CA GLY A 2 5.860 -1.357 -1.819 1.00 0.00 C ATOM 14 C GLY A 2 6.659 -0.070 -1.876 1.00 0.00 C ATOM 15 O GLY A 2 6.100 0.966 -2.237 1.00 0.00 O ATOM 0 H GLY A 2 3.995 -1.679 -2.717 1.00 0.00 H new ATOM 0 HA2 GLY A 2 6.044 -1.853 -0.866 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.207 -2.031 -2.602 1.00 0.00 H new ATOM 19 N PRO A 3 7.957 -0.153 -1.517 1.00 0.00 N ATOM 20 CA PRO A 3 8.750 1.043 -1.290 1.00 0.00 C ATOM 21 C PRO A 3 9.123 1.714 -2.614 1.00 0.00 C ATOM 22 O PRO A 3 9.592 2.850 -2.660 1.00 0.00 O ATOM 23 CB PRO A 3 9.960 0.570 -0.502 1.00 0.00 C ATOM 24 CG PRO A 3 10.043 -0.931 -0.731 1.00 0.00 C ATOM 25 CD PRO A 3 8.633 -1.374 -1.088 1.00 0.00 C ATOM 0 HA PRO A 3 8.206 1.809 -0.737 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.868 1.068 -0.843 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.850 0.798 0.558 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.742 -1.166 -1.534 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.400 -1.444 0.162 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.642 -2.121 -1.882 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.131 -1.824 -0.232 1.00 0.00 H new ATOM 33 N ASN A 4 8.900 0.979 -3.698 1.00 0.00 N ATOM 34 CA ASN A 4 9.203 1.477 -5.035 1.00 0.00 C ATOM 35 C ASN A 4 7.941 1.986 -5.725 1.00 0.00 C ATOM 36 O ASN A 4 7.981 2.415 -6.877 1.00 0.00 O ATOM 37 CB ASN A 4 9.849 0.375 -5.878 1.00 0.00 C ATOM 38 CG ASN A 4 11.361 0.366 -5.757 1.00 0.00 C ATOM 39 OD1 ASN A 4 12.066 0.913 -6.605 1.00 0.00 O ATOM 40 ND2 ASN A 4 11.866 -0.258 -4.700 1.00 0.00 N ATOM 0 H ASN A 4 8.511 0.036 -3.677 1.00 0.00 H new ATOM 0 HA ASN A 4 9.902 2.307 -4.936 1.00 0.00 H new ATOM 0 HB2 ASN A 4 9.457 -0.593 -5.568 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.572 0.511 -6.923 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.876 -0.298 -4.566 1.00 0.00 H new ATOM 0 HD22 ASN A 4 11.244 -0.698 -4.022 1.00 0.00 H new ATOM 47 N GLY A 5 6.821 1.937 -5.010 1.00 0.00 N ATOM 48 CA GLY A 5 5.564 2.397 -5.568 1.00 0.00 C ATOM 49 C GLY A 5 4.762 1.273 -6.194 1.00 0.00 C ATOM 50 O GLY A 5 3.891 1.515 -7.030 1.00 0.00 O ATOM 0 H GLY A 5 6.763 1.587 -4.054 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.972 2.868 -4.783 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.762 3.161 -6.320 1.00 0.00 H new ATOM 54 N GLN A 6 5.057 0.041 -5.791 1.00 0.00 N ATOM 55 CA GLN A 6 4.358 -1.124 -6.321 1.00 0.00 C ATOM 56 C GLN A 6 2.872 -1.065 -5.986 1.00 0.00 C ATOM 57 O GLN A 6 2.491 -0.847 -4.835 1.00 0.00 O ATOM 58 CB GLN A 6 4.969 -2.409 -5.761 1.00 0.00 C ATOM 59 CG GLN A 6 6.388 -2.669 -6.241 1.00 0.00 C ATOM 60 CD GLN A 6 7.435 -2.180 -5.259 1.00 0.00 C ATOM 61 OE1 GLN A 6 7.353 -1.060 -4.753 1.00 0.00 O ATOM 62 NE2 GLN A 6 8.427 -3.019 -4.984 1.00 0.00 N ATOM 0 H GLN A 6 5.775 -0.176 -5.100 1.00 0.00 H new ATOM 0 HA GLN A 6 4.468 -1.121 -7.405 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.967 -2.358 -4.672 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.339 -3.253 -6.042 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.521 -3.738 -6.406 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.538 -2.177 -7.202 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.455 -3.938 -5.426 1.00 0.00 H new ATOM 0 HE22 GLN A 6 9.161 -2.745 -4.330 1.00 0.00 H new ATOM 71 N CYS A 7 2.034 -1.261 -6.999 1.00 0.00 N ATOM 72 CA CYS A 7 0.588 -1.230 -6.814 1.00 0.00 C ATOM 73 C CYS A 7 -0.065 -2.466 -7.425 1.00 0.00 C ATOM 74 O CYS A 7 0.410 -3.002 -8.425 1.00 0.00 O ATOM 75 CB CYS A 7 0.000 0.035 -7.442 1.00 0.00 C ATOM 76 SG CYS A 7 0.603 0.379 -9.126 1.00 0.00 S ATOM 0 H CYS A 7 2.332 -1.443 -7.957 1.00 0.00 H new ATOM 0 HA CYS A 7 0.383 -1.225 -5.743 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.086 -0.056 -7.468 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.233 0.887 -6.803 1.00 0.00 H new ATOM 81 N GLY A 8 -1.159 -2.913 -6.815 1.00 0.00 N ATOM 82 CA GLY A 8 -1.860 -4.082 -7.312 1.00 0.00 C ATOM 83 C GLY A 8 -2.048 -5.143 -6.246 1.00 0.00 C ATOM 84 O GLY A 8 -2.006 -4.814 -5.061 1.00 0.00 O ATOM 0 H GLY A 8 -1.572 -2.486 -5.986 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.835 -3.781 -7.696 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.305 -4.506 -8.148 1.00 0.00 H new ATOM 88 N PRO A 9 -2.254 -6.404 -6.683 1.00 0.00 N ATOM 89 CA PRO A 9 -2.923 -7.386 -5.847 1.00 0.00 C ATOM 90 C PRO A 9 -1.995 -7.885 -4.738 1.00 0.00 C ATOM 91 O PRO A 9 -1.407 -8.963 -4.820 1.00 0.00 O ATOM 92 CB PRO A 9 -3.353 -8.487 -6.803 1.00 0.00 C ATOM 93 CG PRO A 9 -3.283 -7.891 -8.199 1.00 0.00 C ATOM 94 CD PRO A 9 -2.294 -6.741 -8.103 1.00 0.00 C ATOM 0 HA PRO A 9 -3.784 -6.975 -5.321 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.698 -9.354 -6.717 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.363 -8.827 -6.576 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.952 -8.633 -8.926 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.262 -7.540 -8.525 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.310 -7.034 -8.468 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.617 -5.890 -8.703 1.00 0.00 H new ATOM 102 N GLY A 10 -1.961 -7.124 -3.649 1.00 0.00 N ATOM 103 CA GLY A 10 -1.211 -7.538 -2.477 1.00 0.00 C ATOM 104 C GLY A 10 -0.400 -6.406 -1.878 1.00 0.00 C ATOM 105 O GLY A 10 0.129 -6.530 -0.774 1.00 0.00 O ATOM 0 H GLY A 10 -2.439 -6.228 -3.557 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.900 -7.924 -1.726 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.543 -8.356 -2.747 1.00 0.00 H new ATOM 109 N TRP A 11 -0.301 -5.301 -2.608 1.00 0.00 N ATOM 110 CA TRP A 11 0.453 -4.143 -2.142 1.00 0.00 C ATOM 111 C TRP A 11 -0.465 -2.944 -1.932 1.00 0.00 C ATOM 112 O TRP A 11 -0.240 -2.126 -1.040 1.00 0.00 O ATOM 113 CB TRP A 11 1.554 -3.788 -3.143 1.00 0.00 C ATOM 114 CG TRP A 11 2.346 -4.976 -3.600 1.00 0.00 C ATOM 115 CD1 TRP A 11 2.092 -5.760 -4.690 1.00 0.00 C ATOM 116 CD2 TRP A 11 3.518 -5.515 -2.980 1.00 0.00 C ATOM 117 NE1 TRP A 11 3.036 -6.754 -4.783 1.00 0.00 N ATOM 118 CE2 TRP A 11 3.922 -6.625 -3.747 1.00 0.00 C ATOM 119 CE3 TRP A 11 4.266 -5.167 -1.852 1.00 0.00 C ATOM 120 CZ2 TRP A 11 5.041 -7.387 -3.420 1.00 0.00 C ATOM 121 CZ3 TRP A 11 5.376 -5.925 -1.529 1.00 0.00 C ATOM 122 CH2 TRP A 11 5.755 -7.024 -2.311 1.00 0.00 C ATOM 0 H TRP A 11 -0.733 -5.182 -3.524 1.00 0.00 H new ATOM 0 HA TRP A 11 0.910 -4.400 -1.186 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.105 -3.304 -4.010 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.229 -3.063 -2.688 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.271 -5.619 -5.377 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.071 -7.472 -5.507 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.982 -4.321 -1.244 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.335 -8.235 -4.021 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.961 -5.666 -0.659 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.628 -7.596 -2.033 1.00 0.00 H new ATOM 133 N GLY A 12 -1.501 -2.845 -2.759 1.00 0.00 N ATOM 134 CA GLY A 12 -2.438 -1.742 -2.646 1.00 0.00 C ATOM 135 C GLY A 12 -2.282 -0.732 -3.766 1.00 0.00 C ATOM 136 O GLY A 12 -1.686 -1.029 -4.800 1.00 0.00 O ATOM 0 H GLY A 12 -1.708 -3.509 -3.505 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.456 -2.132 -2.652 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.293 -1.243 -1.688 1.00 0.00 H new ATOM 140 N GLY A 13 -2.821 0.466 -3.559 1.00 0.00 N ATOM 141 CA GLY A 13 -2.729 1.504 -4.569 1.00 0.00 C ATOM 142 C GLY A 13 -2.228 2.819 -4.005 1.00 0.00 C ATOM 143 O GLY A 13 -1.691 2.863 -2.898 1.00 0.00 O ATOM 0 H GLY A 13 -3.319 0.736 -2.711 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.060 1.175 -5.364 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.710 1.656 -5.020 1.00 0.00 H new ATOM 147 N CYS A 14 -2.403 3.893 -4.767 1.00 0.00 N ATOM 148 CA CYS A 14 -1.963 5.215 -4.339 1.00 0.00 C ATOM 149 C CYS A 14 -3.107 6.221 -4.420 1.00 0.00 C ATOM 150 O CYS A 14 -4.097 5.997 -5.117 1.00 0.00 O ATOM 151 CB CYS A 14 -0.790 5.689 -5.200 1.00 0.00 C ATOM 152 SG CYS A 14 0.659 4.586 -5.155 1.00 0.00 S ATOM 0 H CYS A 14 -2.847 3.874 -5.685 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.637 5.144 -3.301 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.127 5.787 -6.232 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.488 6.682 -4.868 1.00 0.00 H new ATOM 157 N ARG A 15 -2.964 7.331 -3.702 1.00 0.00 N ATOM 158 CA ARG A 15 -3.985 8.371 -3.691 1.00 0.00 C ATOM 159 C ARG A 15 -4.185 8.951 -5.088 1.00 0.00 C ATOM 160 O ARG A 15 -3.436 8.641 -6.013 1.00 0.00 O ATOM 161 CB ARG A 15 -3.598 9.484 -2.716 1.00 0.00 C ATOM 162 CG ARG A 15 -3.741 9.091 -1.254 1.00 0.00 C ATOM 163 CD ARG A 15 -5.112 9.461 -0.709 1.00 0.00 C ATOM 164 NE ARG A 15 -5.983 8.295 -0.582 1.00 0.00 N ATOM 165 CZ ARG A 15 -7.305 8.374 -0.480 1.00 0.00 C ATOM 166 NH1 ARG A 15 -7.905 9.556 -0.489 1.00 0.00 N ATOM 167 NH2 ARG A 15 -8.030 7.268 -0.367 1.00 0.00 N ATOM 0 H ARG A 15 -2.151 7.533 -3.120 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.923 7.921 -3.365 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.566 9.778 -2.905 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.219 10.358 -2.911 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.584 8.018 -1.148 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.969 9.586 -0.666 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.999 9.937 0.265 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.579 10.192 -1.369 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.553 7.370 -0.571 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.351 10.408 -0.574 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.920 9.613 -0.411 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.572 6.357 -0.358 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.045 7.329 -0.289 1.00 0.00 H new ATOM 181 N GLY A 16 -5.202 9.795 -5.233 1.00 0.00 N ATOM 182 CA GLY A 16 -5.483 10.404 -6.520 1.00 0.00 C ATOM 183 C GLY A 16 -4.261 11.064 -7.128 1.00 0.00 C ATOM 184 O GLY A 16 -4.095 11.076 -8.347 1.00 0.00 O ATOM 0 H GLY A 16 -5.836 10.068 -4.482 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.860 9.643 -7.204 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.273 11.146 -6.403 1.00 0.00 H new ATOM 188 N GLY A 17 -3.404 11.618 -6.276 1.00 0.00 N ATOM 189 CA GLY A 17 -2.203 12.277 -6.755 1.00 0.00 C ATOM 190 C GLY A 17 -1.332 11.360 -7.591 1.00 0.00 C ATOM 191 O GLY A 17 -0.510 11.824 -8.382 1.00 0.00 O ATOM 0 H GLY A 17 -3.520 11.622 -5.263 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.482 13.148 -7.348 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.628 12.642 -5.904 1.00 0.00 H new ATOM 195 N LEU A 18 -1.510 10.056 -7.415 1.00 0.00 N ATOM 196 CA LEU A 18 -0.733 9.070 -8.158 1.00 0.00 C ATOM 197 C LEU A 18 -1.645 8.032 -8.804 1.00 0.00 C ATOM 198 O LEU A 18 -2.798 7.868 -8.404 1.00 0.00 O ATOM 199 CB LEU A 18 0.271 8.380 -7.233 1.00 0.00 C ATOM 200 CG LEU A 18 1.342 9.279 -6.615 1.00 0.00 C ATOM 201 CD1 LEU A 18 2.073 8.549 -5.499 1.00 0.00 C ATOM 202 CD2 LEU A 18 2.323 9.750 -7.679 1.00 0.00 C ATOM 0 H LEU A 18 -2.186 9.656 -6.764 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.191 9.591 -8.947 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.281 7.898 -6.426 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.769 7.590 -7.795 1.00 0.00 H new ATOM 0 HG LEU A 18 0.852 10.154 -6.189 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.831 9.205 -5.071 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.362 8.263 -4.724 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.551 7.655 -5.901 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.078 10.389 -7.221 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.807 8.887 -8.136 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.788 10.313 -8.444 1.00 0.00 H new ATOM 214 N CYS A 19 -1.120 7.330 -9.802 1.00 0.00 N ATOM 215 CA CYS A 19 -1.884 6.305 -10.503 1.00 0.00 C ATOM 216 C CYS A 19 -1.008 5.099 -10.828 1.00 0.00 C ATOM 217 O CYS A 19 0.201 5.231 -11.024 1.00 0.00 O ATOM 218 CB CYS A 19 -2.483 6.876 -11.790 1.00 0.00 C ATOM 219 SG CYS A 19 -3.753 8.153 -11.516 1.00 0.00 S ATOM 0 H CYS A 19 -0.167 7.452 -10.144 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.692 5.979 -9.848 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.681 7.300 -12.394 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.921 6.061 -12.367 1.00 0.00 H new ATOM 224 N CYS A 20 -1.625 3.924 -10.883 1.00 0.00 N ATOM 225 CA CYS A 20 -0.903 2.693 -11.184 1.00 0.00 C ATOM 226 C CYS A 20 -0.498 2.646 -12.654 1.00 0.00 C ATOM 227 O CYS A 20 -1.347 2.678 -13.544 1.00 0.00 O ATOM 228 CB CYS A 20 -1.764 1.475 -10.841 1.00 0.00 C ATOM 229 SG CYS A 20 -0.807 -0.025 -10.450 1.00 0.00 S ATOM 0 H CYS A 20 -2.624 3.798 -10.723 1.00 0.00 H new ATOM 0 HA CYS A 20 0.001 2.673 -10.575 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.399 1.720 -9.990 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.425 1.263 -11.681 1.00 0.00 H new ATOM 234 N SER A 21 0.806 2.570 -12.900 1.00 0.00 N ATOM 235 CA SER A 21 1.325 2.522 -14.262 1.00 0.00 C ATOM 236 C SER A 21 1.215 1.113 -14.836 1.00 0.00 C ATOM 237 O SER A 21 0.859 0.170 -14.130 1.00 0.00 O ATOM 238 CB SER A 21 2.784 2.984 -14.291 1.00 0.00 C ATOM 239 OG SER A 21 3.654 1.952 -13.862 1.00 0.00 O ATOM 0 H SER A 21 1.522 2.540 -12.174 1.00 0.00 H new ATOM 0 HA SER A 21 0.726 3.194 -14.877 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.051 3.292 -15.302 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.905 3.857 -13.649 1.00 0.00 H new ATOM 0 HG SER A 21 4.580 2.272 -13.891 1.00 0.00 H new ATOM 245 N GLN A 22 1.523 0.979 -16.122 1.00 0.00 N ATOM 246 CA GLN A 22 1.457 -0.315 -16.792 1.00 0.00 C ATOM 247 C GLN A 22 2.552 -1.247 -16.284 1.00 0.00 C ATOM 248 O GLN A 22 2.556 -2.440 -16.588 1.00 0.00 O ATOM 249 CB GLN A 22 1.585 -0.136 -18.306 1.00 0.00 C ATOM 250 CG GLN A 22 0.861 -1.205 -19.108 1.00 0.00 C ATOM 251 CD GLN A 22 0.969 -0.986 -20.604 1.00 0.00 C ATOM 252 OE1 GLN A 22 1.494 -1.831 -21.330 1.00 0.00 O ATOM 253 NE2 GLN A 22 0.473 0.153 -21.074 1.00 0.00 N ATOM 0 H GLN A 22 1.820 1.750 -16.720 1.00 0.00 H new ATOM 0 HA GLN A 22 0.490 -0.764 -16.567 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.192 0.842 -18.582 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.641 -0.143 -18.576 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.272 -2.183 -18.857 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.191 -1.219 -18.822 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.047 0.825 -20.436 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.519 0.355 -22.073 1.00 0.00 H new ATOM 262 N TYR A 23 3.480 -0.695 -15.510 1.00 0.00 N ATOM 263 CA TYR A 23 4.582 -1.476 -14.962 1.00 0.00 C ATOM 264 C TYR A 23 4.349 -1.786 -13.487 1.00 0.00 C ATOM 265 O TYR A 23 5.203 -2.371 -12.821 1.00 0.00 O ATOM 266 CB TYR A 23 5.903 -0.724 -15.134 1.00 0.00 C ATOM 267 CG TYR A 23 6.455 -0.783 -16.541 1.00 0.00 C ATOM 268 CD1 TYR A 23 7.200 -1.874 -16.970 1.00 0.00 C ATOM 269 CD2 TYR A 23 6.230 0.251 -17.440 1.00 0.00 C ATOM 270 CE1 TYR A 23 7.707 -1.932 -18.254 1.00 0.00 C ATOM 271 CE2 TYR A 23 6.731 0.201 -18.726 1.00 0.00 C ATOM 272 CZ TYR A 23 7.469 -0.892 -19.128 1.00 0.00 C ATOM 273 OH TYR A 23 7.971 -0.946 -20.409 1.00 0.00 O ATOM 0 H TYR A 23 3.491 0.291 -15.248 1.00 0.00 H new ATOM 0 HA TYR A 23 4.634 -2.417 -15.509 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.757 0.319 -14.854 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.640 -1.139 -14.446 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.386 -2.691 -16.288 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.653 1.109 -17.128 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.286 -2.787 -18.571 1.00 0.00 H new ATOM 0 HE2 TYR A 23 6.546 1.014 -19.413 1.00 0.00 H new ATOM 0 HH TYR A 23 7.713 -0.136 -20.896 1.00 0.00 H new ATOM 283 N GLY A 24 3.185 -1.390 -12.982 1.00 0.00 N ATOM 284 CA GLY A 24 2.858 -1.634 -11.589 1.00 0.00 C ATOM 285 C GLY A 24 3.476 -0.608 -10.660 1.00 0.00 C ATOM 286 O GLY A 24 3.492 -0.792 -9.443 1.00 0.00 O ATOM 0 H GLY A 24 2.462 -0.904 -13.513 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.775 -1.625 -11.466 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.202 -2.629 -11.307 1.00 0.00 H new ATOM 290 N TYR A 25 3.988 0.475 -11.234 1.00 0.00 N ATOM 291 CA TYR A 25 4.615 1.532 -10.450 1.00 0.00 C ATOM 292 C TYR A 25 3.741 2.783 -10.426 1.00 0.00 C ATOM 293 O TYR A 25 3.266 3.242 -11.465 1.00 0.00 O ATOM 294 CB TYR A 25 5.993 1.870 -11.019 1.00 0.00 C ATOM 295 CG TYR A 25 6.991 0.739 -10.903 1.00 0.00 C ATOM 296 CD1 TYR A 25 6.975 -0.321 -11.800 1.00 0.00 C ATOM 297 CD2 TYR A 25 7.947 0.731 -9.895 1.00 0.00 C ATOM 298 CE1 TYR A 25 7.884 -1.357 -11.697 1.00 0.00 C ATOM 299 CE2 TYR A 25 8.860 -0.300 -9.786 1.00 0.00 C ATOM 300 CZ TYR A 25 8.824 -1.341 -10.689 1.00 0.00 C ATOM 301 OH TYR A 25 9.731 -2.371 -10.582 1.00 0.00 O ATOM 0 H TYR A 25 3.981 0.644 -12.240 1.00 0.00 H new ATOM 0 HA TYR A 25 4.731 1.171 -9.428 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.886 2.143 -12.069 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.386 2.745 -10.501 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.240 -0.336 -12.591 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.977 1.544 -9.185 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.858 -2.174 -12.402 1.00 0.00 H new ATOM 0 HE2 TYR A 25 9.598 -0.291 -8.998 1.00 0.00 H new ATOM 0 HH TYR A 25 10.324 -2.206 -9.820 1.00 0.00 H new ATOM 311 N CYS A 26 3.535 3.330 -9.233 1.00 0.00 N ATOM 312 CA CYS A 26 2.720 4.528 -9.071 1.00 0.00 C ATOM 313 C CYS A 26 3.433 5.752 -9.638 1.00 0.00 C ATOM 314 O CYS A 26 4.637 5.922 -9.454 1.00 0.00 O ATOM 315 CB CYS A 26 2.394 4.752 -7.593 1.00 0.00 C ATOM 316 SG CYS A 26 0.853 3.952 -7.041 1.00 0.00 S ATOM 0 H CYS A 26 3.921 2.962 -8.364 1.00 0.00 H new ATOM 0 HA CYS A 26 1.791 4.383 -9.623 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.221 4.379 -6.989 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.321 5.823 -7.406 1.00 0.00 H new ATOM 321 N GLY A 27 2.679 6.603 -10.328 1.00 0.00 N ATOM 322 CA GLY A 27 3.256 7.800 -10.911 1.00 0.00 C ATOM 323 C GLY A 27 2.202 8.809 -11.322 1.00 0.00 C ATOM 324 O GLY A 27 1.013 8.494 -11.362 1.00 0.00 O ATOM 0 H GLY A 27 1.679 6.485 -10.493 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.935 8.260 -10.193 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.852 7.526 -11.782 1.00 0.00 H new ATOM 328 N SER A 28 2.639 10.027 -11.628 1.00 0.00 N ATOM 329 CA SER A 28 1.724 11.088 -12.033 1.00 0.00 C ATOM 330 C SER A 28 1.762 11.290 -13.545 1.00 0.00 C ATOM 331 O SER A 28 2.616 10.735 -14.235 1.00 0.00 O ATOM 332 CB SER A 28 2.080 12.396 -11.324 1.00 0.00 C ATOM 333 OG SER A 28 3.466 12.460 -11.038 1.00 0.00 O ATOM 0 H SER A 28 3.621 10.303 -11.603 1.00 0.00 H new ATOM 0 HA SER A 28 0.715 10.792 -11.748 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.795 13.242 -11.950 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.510 12.478 -10.398 1.00 0.00 H new ATOM 0 HG SER A 28 3.668 13.306 -10.587 1.00 0.00 H new ATOM 339 N GLY A 29 0.828 12.088 -14.053 1.00 0.00 N ATOM 340 CA GLY A 29 0.771 12.350 -15.479 1.00 0.00 C ATOM 341 C GLY A 29 -0.356 11.600 -16.161 1.00 0.00 C ATOM 342 O GLY A 29 -0.895 10.663 -15.573 1.00 0.00 O ATOM 0 H GLY A 29 0.110 12.558 -13.502 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.644 13.420 -15.644 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.720 12.068 -15.935 1.00 0.00 H new ATOM 346 N PRO A 30 -0.701 12.029 -17.405 1.00 0.00 N ATOM 347 CA PRO A 30 -1.769 11.384 -18.150 1.00 0.00 C ATOM 348 C PRO A 30 -1.313 10.033 -18.704 1.00 0.00 C ATOM 349 O PRO A 30 -2.113 9.166 -19.054 1.00 0.00 O ATOM 350 CB PRO A 30 -2.145 12.377 -19.238 1.00 0.00 C ATOM 351 CG PRO A 30 -0.970 13.334 -19.353 1.00 0.00 C ATOM 352 CD PRO A 30 -0.085 13.135 -18.132 1.00 0.00 C ATOM 0 HA PRO A 30 -2.633 11.149 -17.529 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.329 11.868 -20.184 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -3.060 12.911 -18.980 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.408 13.141 -20.267 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.321 14.365 -19.406 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.939 12.898 -18.420 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.044 14.037 -17.521 1.00 0.00 H new ATOM 360 N LYS A 31 0.004 9.872 -18.777 1.00 0.00 N ATOM 361 CA LYS A 31 0.598 8.640 -19.283 1.00 0.00 C ATOM 362 C LYS A 31 0.584 7.551 -18.215 1.00 0.00 C ATOM 363 O LYS A 31 0.919 6.398 -18.487 1.00 0.00 O ATOM 364 CB LYS A 31 2.034 8.895 -19.748 1.00 0.00 C ATOM 365 CG LYS A 31 2.136 9.899 -20.884 1.00 0.00 C ATOM 366 CD LYS A 31 2.915 11.135 -20.467 1.00 0.00 C ATOM 367 CE LYS A 31 4.414 10.928 -20.622 1.00 0.00 C ATOM 368 NZ LYS A 31 5.079 10.690 -19.311 1.00 0.00 N ATOM 0 H LYS A 31 0.681 10.580 -18.492 1.00 0.00 H new ATOM 0 HA LYS A 31 0.003 8.301 -20.131 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.622 9.254 -18.903 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.477 7.951 -20.067 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.623 9.433 -21.740 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.136 10.189 -21.205 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.600 11.986 -21.071 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.686 11.378 -19.430 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.597 10.080 -21.282 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.854 11.804 -21.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.106 10.604 -19.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.883 11.487 -18.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.713 9.812 -18.891 1.00 0.00 H new ATOM 382 N TYR A 32 0.194 7.925 -17.002 1.00 0.00 N ATOM 383 CA TYR A 32 0.137 6.979 -15.893 1.00 0.00 C ATOM 384 C TYR A 32 -1.285 6.856 -15.354 1.00 0.00 C ATOM 385 O TYR A 32 -1.693 5.795 -14.881 1.00 0.00 O ATOM 386 CB TYR A 32 1.083 7.417 -14.773 1.00 0.00 C ATOM 387 CG TYR A 32 2.544 7.205 -15.097 1.00 0.00 C ATOM 388 CD1 TYR A 32 3.142 7.864 -16.164 1.00 0.00 C ATOM 389 CD2 TYR A 32 3.327 6.345 -14.336 1.00 0.00 C ATOM 390 CE1 TYR A 32 4.477 7.672 -16.464 1.00 0.00 C ATOM 391 CE2 TYR A 32 4.663 6.148 -14.628 1.00 0.00 C ATOM 392 CZ TYR A 32 5.233 6.814 -15.693 1.00 0.00 C ATOM 393 OH TYR A 32 6.563 6.620 -15.988 1.00 0.00 O ATOM 0 H TYR A 32 -0.087 8.875 -16.761 1.00 0.00 H new ATOM 0 HA TYR A 32 0.451 6.003 -16.264 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.916 8.473 -14.560 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.837 6.866 -13.865 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.553 8.538 -16.769 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.883 5.822 -13.502 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.926 8.191 -17.298 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.257 5.477 -14.026 1.00 0.00 H new ATOM 0 HH TYR A 32 6.951 5.987 -15.348 1.00 0.00 H new ATOM 403 N CYS A 33 -2.036 7.950 -15.429 1.00 0.00 N ATOM 404 CA CYS A 33 -3.412 7.968 -14.950 1.00 0.00 C ATOM 405 C CYS A 33 -4.381 7.581 -16.064 1.00 0.00 C ATOM 406 O CYS A 33 -5.357 6.868 -15.832 1.00 0.00 O ATOM 407 CB CYS A 33 -3.768 9.354 -14.408 1.00 0.00 C ATOM 408 SG CYS A 33 -3.207 9.651 -12.701 1.00 0.00 S ATOM 0 H CYS A 33 -1.714 8.836 -15.818 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.500 7.237 -14.146 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.331 10.111 -15.060 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.850 9.483 -14.451 1.00 0.00 H new ATOM 413 N ALA A 34 -4.103 8.057 -17.273 1.00 0.00 N ATOM 414 CA ALA A 34 -4.948 7.760 -18.424 1.00 0.00 C ATOM 415 C ALA A 34 -4.476 6.498 -19.139 1.00 0.00 C ATOM 416 O ALA A 34 -4.313 6.489 -20.360 1.00 0.00 O ATOM 417 CB ALA A 34 -4.964 8.939 -19.385 1.00 0.00 C ATOM 0 H ALA A 34 -3.300 8.650 -17.481 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.962 7.585 -18.065 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.599 8.703 -20.239 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.355 9.819 -18.875 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.950 9.140 -19.731 1.00 0.00 H new ATOM 423 N HIS A 35 -4.258 5.435 -18.372 1.00 0.00 N ATOM 424 CA HIS A 35 -3.806 4.167 -18.934 1.00 0.00 C ATOM 425 C HIS A 35 -2.519 4.355 -19.732 1.00 0.00 C ATOM 426 O HIS A 35 -1.502 3.722 -19.447 1.00 0.00 O ATOM 427 CB HIS A 35 -4.890 3.564 -19.827 1.00 0.00 C ATOM 428 CG HIS A 35 -6.241 3.522 -19.183 1.00 0.00 C ATOM 429 ND1 HIS A 35 -7.354 4.126 -19.727 1.00 0.00 N ATOM 430 CD2 HIS A 35 -6.656 2.940 -18.033 1.00 0.00 C ATOM 431 CE1 HIS A 35 -8.395 3.920 -18.940 1.00 0.00 C ATOM 432 NE2 HIS A 35 -7.998 3.202 -17.905 1.00 0.00 N ATOM 0 H HIS A 35 -4.387 5.426 -17.360 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.605 3.484 -18.109 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.954 4.143 -20.748 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.598 2.552 -20.106 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.045 2.375 -17.344 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -9.399 4.278 -19.113 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.592 2.892 -17.136 1.00 0.00 H new TER 441 HIS A 35