USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 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+ -130:sc= 1.67 (180deg=-0.391) USER MOD Single : A 1 SER OG : rot -114:sc= 0.368 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= 0.288 K(o=0.29,f=-14!) USER MOD Single : A 21 SER OG : rot 180:sc= 0.42 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,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= 0.0306 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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=-0.00029) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.442 -0.033 -0.440 1.00 0.00 N ATOM 2 CA SER A 1 2.235 -0.093 -1.662 1.00 0.00 C ATOM 3 C SER A 1 3.720 -0.229 -1.341 1.00 0.00 C ATOM 4 O SER A 1 4.236 0.436 -0.444 1.00 0.00 O ATOM 5 CB SER A 1 1.998 1.158 -2.511 1.00 0.00 C ATOM 6 OG SER A 1 1.181 2.092 -1.826 1.00 0.00 O ATOM 0 H1 SER A 1 0.660 -0.717 -0.499 1.00 0.00 H new ATOM 0 H2 SER A 1 2.044 -0.265 0.376 1.00 0.00 H new ATOM 0 H3 SER A 1 1.056 0.925 -0.324 1.00 0.00 H new ATOM 0 HA SER A 1 1.921 -0.972 -2.226 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.954 1.619 -2.759 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.525 0.878 -3.452 1.00 0.00 H new ATOM 0 HG SER A 1 0.327 2.187 -2.297 1.00 0.00 H new ATOM 12 N GLY A 2 4.402 -1.098 -2.081 1.00 0.00 N ATOM 13 CA GLY A 2 5.821 -1.308 -1.860 1.00 0.00 C ATOM 14 C GLY A 2 6.612 -0.016 -1.906 1.00 0.00 C ATOM 15 O GLY A 2 6.051 1.017 -2.270 1.00 0.00 O ATOM 0 H GLY A 2 3.997 -1.660 -2.830 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.968 -1.786 -0.892 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.206 -1.993 -2.615 1.00 0.00 H new ATOM 19 N PRO A 3 7.907 -0.092 -1.533 1.00 0.00 N ATOM 20 CA PRO A 3 8.690 1.109 -1.294 1.00 0.00 C ATOM 21 C PRO A 3 9.073 1.785 -2.612 1.00 0.00 C ATOM 22 O PRO A 3 9.535 2.925 -2.651 1.00 0.00 O ATOM 23 CB PRO A 3 9.895 0.641 -0.494 1.00 0.00 C ATOM 24 CG PRO A 3 9.989 -0.859 -0.726 1.00 0.00 C ATOM 25 CD PRO A 3 8.585 -1.310 -1.099 1.00 0.00 C ATOM 0 HA PRO A 3 8.136 1.870 -0.745 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.803 1.145 -0.824 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.772 0.866 0.565 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.698 -1.088 -1.522 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.339 -1.372 0.170 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.607 -2.056 -1.894 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.076 -1.765 -0.249 1.00 0.00 H new ATOM 33 N ASN A 4 8.868 1.051 -3.701 1.00 0.00 N ATOM 34 CA ASN A 4 9.182 1.554 -5.033 1.00 0.00 C ATOM 35 C ASN A 4 7.924 2.056 -5.735 1.00 0.00 C ATOM 36 O ASN A 4 7.975 2.492 -6.885 1.00 0.00 O ATOM 37 CB ASN A 4 9.845 0.459 -5.871 1.00 0.00 C ATOM 38 CG ASN A 4 11.354 0.453 -5.725 1.00 0.00 C ATOM 39 OD1 ASN A 4 12.071 1.017 -6.553 1.00 0.00 O ATOM 40 ND2 ASN A 4 11.845 -0.185 -4.669 1.00 0.00 N ATOM 0 H ASN A 4 8.486 0.105 -3.687 1.00 0.00 H new ATOM 0 HA ASN A 4 9.874 2.389 -4.925 1.00 0.00 H new ATOM 0 HB2 ASN A 4 9.450 -0.512 -5.573 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.585 0.600 -6.920 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.853 -0.222 -4.519 1.00 0.00 H new ATOM 0 HD22 ASN A 4 11.214 -0.638 -4.008 1.00 0.00 H new ATOM 47 N GLY A 5 6.796 1.992 -5.035 1.00 0.00 N ATOM 48 CA GLY A 5 5.541 2.444 -5.607 1.00 0.00 C ATOM 49 C GLY A 5 4.747 1.313 -6.230 1.00 0.00 C ATOM 50 O GLY A 5 3.886 1.546 -7.077 1.00 0.00 O ATOM 0 H GLY A 5 6.729 1.635 -4.082 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.942 2.920 -4.831 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.742 3.202 -6.364 1.00 0.00 H new ATOM 54 N GLN A 6 5.039 0.086 -5.811 1.00 0.00 N ATOM 55 CA GLN A 6 4.347 -1.085 -6.336 1.00 0.00 C ATOM 56 C GLN A 6 2.860 -1.033 -6.002 1.00 0.00 C ATOM 57 O GLN A 6 2.478 -0.793 -4.857 1.00 0.00 O ATOM 58 CB GLN A 6 4.965 -2.365 -5.770 1.00 0.00 C ATOM 59 CG GLN A 6 6.384 -2.619 -6.251 1.00 0.00 C ATOM 60 CD GLN A 6 7.430 -2.119 -5.275 1.00 0.00 C ATOM 61 OE1 GLN A 6 7.345 -0.996 -4.778 1.00 0.00 O ATOM 62 NE2 GLN A 6 8.425 -2.953 -4.993 1.00 0.00 N ATOM 0 H GLN A 6 5.750 -0.123 -5.110 1.00 0.00 H new ATOM 0 HA GLN A 6 4.457 -1.086 -7.420 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.964 -2.309 -4.681 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.339 -3.214 -6.046 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.523 -3.688 -6.411 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.529 -2.131 -7.215 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.456 -3.875 -5.428 1.00 0.00 H new ATOM 0 HE22 GLN A 6 9.158 -2.671 -4.342 1.00 0.00 H new ATOM 71 N CYS A 7 2.024 -1.260 -7.010 1.00 0.00 N ATOM 72 CA CYS A 7 0.578 -1.239 -6.825 1.00 0.00 C ATOM 73 C CYS A 7 -0.066 -2.483 -7.430 1.00 0.00 C ATOM 74 O CYS A 7 0.413 -3.020 -8.428 1.00 0.00 O ATOM 75 CB CYS A 7 -0.020 0.018 -7.460 1.00 0.00 C ATOM 76 SG CYS A 7 0.578 0.355 -9.148 1.00 0.00 S ATOM 0 H CYS A 7 2.324 -1.461 -7.964 1.00 0.00 H new ATOM 0 HA CYS A 7 0.374 -1.230 -5.754 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.105 -0.081 -7.483 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.208 0.876 -6.827 1.00 0.00 H new ATOM 81 N GLY A 8 -1.155 -2.936 -6.817 1.00 0.00 N ATOM 82 CA GLY A 8 -1.847 -4.113 -7.308 1.00 0.00 C ATOM 83 C GLY A 8 -2.025 -5.171 -6.237 1.00 0.00 C ATOM 84 O GLY A 8 -1.986 -4.836 -5.054 1.00 0.00 O ATOM 0 H GLY A 8 -1.570 -2.509 -5.989 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.824 -3.822 -7.692 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.289 -4.536 -8.143 1.00 0.00 H new ATOM 88 N PRO A 9 -2.220 -6.436 -6.669 1.00 0.00 N ATOM 89 CA PRO A 9 -2.879 -7.420 -5.828 1.00 0.00 C ATOM 90 C PRO A 9 -1.946 -7.906 -4.717 1.00 0.00 C ATOM 91 O PRO A 9 -1.348 -8.978 -4.795 1.00 0.00 O ATOM 92 CB PRO A 9 -3.300 -8.530 -6.778 1.00 0.00 C ATOM 93 CG PRO A 9 -3.236 -7.939 -8.177 1.00 0.00 C ATOM 94 CD PRO A 9 -2.258 -6.779 -8.087 1.00 0.00 C ATOM 0 HA PRO A 9 -3.743 -7.013 -5.303 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.637 -9.391 -6.689 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.307 -8.878 -6.548 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.898 -8.681 -8.901 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.219 -7.599 -8.504 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.271 -7.064 -8.452 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.589 -5.934 -8.690 1.00 0.00 H new ATOM 102 N GLY A 10 -1.918 -7.140 -3.631 1.00 0.00 N ATOM 103 CA GLY A 10 -1.163 -7.542 -2.459 1.00 0.00 C ATOM 104 C GLY A 10 -0.364 -6.399 -1.864 1.00 0.00 C ATOM 105 O GLY A 10 0.167 -6.514 -0.759 1.00 0.00 O ATOM 0 H GLY A 10 -2.405 -6.248 -3.542 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.847 -7.933 -1.706 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.486 -8.353 -2.727 1.00 0.00 H new ATOM 109 N TRP A 11 -0.277 -5.296 -2.597 1.00 0.00 N ATOM 110 CA TRP A 11 0.465 -4.128 -2.135 1.00 0.00 C ATOM 111 C TRP A 11 -0.466 -2.937 -1.932 1.00 0.00 C ATOM 112 O TRP A 11 -0.250 -2.114 -1.044 1.00 0.00 O ATOM 113 CB TRP A 11 1.563 -3.767 -3.137 1.00 0.00 C ATOM 114 CG TRP A 11 2.367 -4.949 -3.587 1.00 0.00 C ATOM 115 CD1 TRP A 11 2.123 -5.741 -4.673 1.00 0.00 C ATOM 116 CD2 TRP A 11 3.544 -5.474 -2.962 1.00 0.00 C ATOM 117 NE1 TRP A 11 3.077 -6.726 -4.761 1.00 0.00 N ATOM 118 CE2 TRP A 11 3.961 -6.583 -3.724 1.00 0.00 C ATOM 119 CE3 TRP A 11 4.287 -5.113 -1.835 1.00 0.00 C ATOM 120 CZ2 TRP A 11 5.086 -7.333 -3.392 1.00 0.00 C ATOM 121 CZ3 TRP A 11 5.403 -5.859 -1.507 1.00 0.00 C ATOM 122 CH2 TRP A 11 5.794 -6.958 -2.283 1.00 0.00 C ATOM 0 H TRP A 11 -0.711 -5.185 -3.514 1.00 0.00 H new ATOM 0 HA TRP A 11 0.923 -4.375 -1.177 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.109 -3.292 -4.007 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.230 -3.033 -2.685 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.301 -5.612 -5.361 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.120 -7.447 -5.481 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.994 -4.267 -1.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.389 -8.181 -3.989 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.984 -5.590 -0.637 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.672 -7.520 -2.000 1.00 0.00 H new ATOM 133 N GLY A 12 -1.502 -2.852 -2.761 1.00 0.00 N ATOM 134 CA GLY A 12 -2.449 -1.758 -2.655 1.00 0.00 C ATOM 135 C GLY A 12 -2.294 -0.746 -3.773 1.00 0.00 C ATOM 136 O GLY A 12 -1.691 -1.038 -4.805 1.00 0.00 O ATOM 0 H GLY A 12 -1.702 -3.521 -3.504 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.463 -2.157 -2.668 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.316 -1.258 -1.696 1.00 0.00 H new ATOM 140 N GLY A 13 -2.841 0.448 -3.568 1.00 0.00 N ATOM 141 CA GLY A 13 -2.750 1.488 -4.576 1.00 0.00 C ATOM 142 C GLY A 13 -2.235 2.798 -4.013 1.00 0.00 C ATOM 143 O GLY A 13 -1.687 2.836 -2.912 1.00 0.00 O ATOM 0 H GLY A 13 -3.345 0.714 -2.722 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.090 1.156 -5.377 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.733 1.648 -5.018 1.00 0.00 H new ATOM 147 N CYS A 14 -2.410 3.875 -4.772 1.00 0.00 N ATOM 148 CA CYS A 14 -1.957 5.194 -4.344 1.00 0.00 C ATOM 149 C CYS A 14 -3.092 6.211 -4.426 1.00 0.00 C ATOM 150 O CYS A 14 -4.070 6.009 -5.145 1.00 0.00 O ATOM 151 CB CYS A 14 -0.780 5.656 -5.205 1.00 0.00 C ATOM 152 SG CYS A 14 0.661 4.542 -5.153 1.00 0.00 S ATOM 0 H CYS A 14 -2.862 3.860 -5.686 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.632 5.121 -3.306 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.115 5.752 -6.238 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.471 6.648 -4.877 1.00 0.00 H new ATOM 157 N ARG A 15 -2.952 7.306 -3.685 1.00 0.00 N ATOM 158 CA ARG A 15 -3.964 8.355 -3.673 1.00 0.00 C ATOM 159 C ARG A 15 -4.154 8.943 -5.069 1.00 0.00 C ATOM 160 O ARG A 15 -3.404 8.631 -5.992 1.00 0.00 O ATOM 161 CB ARG A 15 -3.572 9.460 -2.691 1.00 0.00 C ATOM 162 CG ARG A 15 -3.853 9.112 -1.239 1.00 0.00 C ATOM 163 CD ARG A 15 -2.574 8.777 -0.488 1.00 0.00 C ATOM 164 NE ARG A 15 -2.700 9.022 0.946 1.00 0.00 N ATOM 165 CZ ARG A 15 -1.832 8.576 1.847 1.00 0.00 C ATOM 166 NH1 ARG A 15 -0.780 7.866 1.464 1.00 0.00 N ATOM 167 NH2 ARG A 15 -2.015 8.840 3.134 1.00 0.00 N ATOM 0 H ARG A 15 -2.147 7.489 -3.085 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.907 7.912 -3.353 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.510 9.676 -2.805 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.112 10.371 -2.948 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.352 9.950 -0.753 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.536 8.264 -1.193 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.319 7.731 -0.656 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.753 9.373 -0.887 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.498 9.566 1.274 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.636 7.661 0.475 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.115 7.525 2.158 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.823 9.386 3.433 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.348 8.497 3.825 1.00 0.00 H new ATOM 181 N GLY A 16 -5.164 9.796 -5.213 1.00 0.00 N ATOM 182 CA GLY A 16 -5.435 10.413 -6.499 1.00 0.00 C ATOM 183 C GLY A 16 -4.205 11.066 -7.099 1.00 0.00 C ATOM 184 O GLY A 16 -4.035 11.082 -8.317 1.00 0.00 O ATOM 0 H GLY A 16 -5.799 10.071 -4.463 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.815 9.658 -7.188 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.219 11.161 -6.382 1.00 0.00 H new ATOM 188 N GLY A 17 -3.346 11.608 -6.241 1.00 0.00 N ATOM 189 CA GLY A 17 -2.138 12.259 -6.713 1.00 0.00 C ATOM 190 C GLY A 17 -1.277 11.342 -7.558 1.00 0.00 C ATOM 191 O GLY A 17 -0.455 11.805 -8.350 1.00 0.00 O ATOM 0 H GLY A 17 -3.465 11.608 -5.228 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.408 13.139 -7.297 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.560 12.609 -5.858 1.00 0.00 H new ATOM 195 N LEU A 18 -1.462 10.037 -7.389 1.00 0.00 N ATOM 196 CA LEU A 18 -0.694 9.051 -8.141 1.00 0.00 C ATOM 197 C LEU A 18 -1.615 8.022 -8.788 1.00 0.00 C ATOM 198 O LEU A 18 -2.768 7.865 -8.385 1.00 0.00 O ATOM 199 CB LEU A 18 0.309 8.349 -7.225 1.00 0.00 C ATOM 200 CG LEU A 18 1.389 9.238 -6.606 1.00 0.00 C ATOM 201 CD1 LEU A 18 2.121 8.497 -5.498 1.00 0.00 C ATOM 202 CD2 LEU A 18 2.368 9.709 -7.672 1.00 0.00 C ATOM 0 H LEU A 18 -2.137 9.637 -6.738 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.152 9.574 -8.929 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.242 7.866 -6.418 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.799 7.559 -7.794 1.00 0.00 H new ATOM 0 HG LEU A 18 0.906 10.113 -6.172 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.885 9.146 -5.070 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.412 8.211 -4.722 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.591 7.603 -5.907 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.129 10.340 -7.214 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.844 8.845 -8.136 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.833 10.279 -8.431 1.00 0.00 H new ATOM 214 N CYS A 19 -1.099 7.321 -9.792 1.00 0.00 N ATOM 215 CA CYS A 19 -1.873 6.305 -10.494 1.00 0.00 C ATOM 216 C CYS A 19 -1.007 5.094 -10.826 1.00 0.00 C ATOM 217 O CYS A 19 0.202 5.217 -11.026 1.00 0.00 O ATOM 218 CB CYS A 19 -2.470 6.886 -11.778 1.00 0.00 C ATOM 219 SG CYS A 19 -3.740 8.160 -11.497 1.00 0.00 S ATOM 0 H CYS A 19 -0.147 7.438 -10.138 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.682 5.982 -9.838 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.667 7.315 -12.378 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.906 6.076 -12.362 1.00 0.00 H new ATOM 224 N CYS A 20 -1.633 3.923 -10.883 1.00 0.00 N ATOM 225 CA CYS A 20 -0.921 2.688 -11.189 1.00 0.00 C ATOM 226 C CYS A 20 -0.519 2.643 -12.661 1.00 0.00 C ATOM 227 O CYS A 20 -1.371 2.673 -13.549 1.00 0.00 O ATOM 228 CB CYS A 20 -1.790 1.476 -10.849 1.00 0.00 C ATOM 229 SG CYS A 20 -0.845 -0.033 -10.465 1.00 0.00 S ATOM 0 H CYS A 20 -2.633 3.804 -10.721 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.016 2.659 -10.582 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.421 1.723 -9.996 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.454 1.272 -11.689 1.00 0.00 H new ATOM 234 N SER A 21 0.785 2.571 -12.910 1.00 0.00 N ATOM 235 CA SER A 21 1.301 2.526 -14.273 1.00 0.00 C ATOM 236 C SER A 21 1.193 1.116 -14.848 1.00 0.00 C ATOM 237 O SER A 21 0.833 0.174 -14.143 1.00 0.00 O ATOM 238 CB SER A 21 2.757 2.992 -14.305 1.00 0.00 C ATOM 239 OG SER A 21 3.632 1.963 -13.877 1.00 0.00 O ATOM 0 H SER A 21 1.503 2.543 -12.186 1.00 0.00 H new ATOM 0 HA SER A 21 0.699 3.197 -14.886 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.021 3.301 -15.317 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.877 3.865 -13.664 1.00 0.00 H new ATOM 0 HG SER A 21 4.557 2.286 -13.908 1.00 0.00 H new ATOM 245 N GLN A 22 1.508 0.982 -16.132 1.00 0.00 N ATOM 246 CA GLN A 22 1.447 -0.311 -16.802 1.00 0.00 C ATOM 247 C GLN A 22 2.530 -1.248 -16.277 1.00 0.00 C ATOM 248 O GLN A 22 2.526 -2.444 -16.571 1.00 0.00 O ATOM 249 CB GLN A 22 1.598 -0.134 -18.314 1.00 0.00 C ATOM 250 CG GLN A 22 1.047 -1.298 -19.121 1.00 0.00 C ATOM 251 CD GLN A 22 0.222 -0.846 -20.309 1.00 0.00 C ATOM 252 OE1 GLN A 22 -1.006 -0.781 -20.239 1.00 0.00 O ATOM 253 NE2 GLN A 22 0.893 -0.529 -21.411 1.00 0.00 N ATOM 0 H GLN A 22 1.808 1.753 -16.729 1.00 0.00 H new ATOM 0 HA GLN A 22 0.474 -0.755 -16.591 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.088 0.781 -18.617 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.654 -0.005 -18.553 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.874 -1.916 -19.472 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.433 -1.925 -18.474 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.911 -0.597 -21.426 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.391 -0.217 -22.242 1.00 0.00 H new ATOM 262 N TYR A 23 3.455 -0.698 -15.500 1.00 0.00 N ATOM 263 CA TYR A 23 4.546 -1.484 -14.936 1.00 0.00 C ATOM 264 C TYR A 23 4.314 -1.753 -13.452 1.00 0.00 C ATOM 265 O TYR A 23 5.196 -2.251 -12.754 1.00 0.00 O ATOM 266 CB TYR A 23 5.879 -0.760 -15.132 1.00 0.00 C ATOM 267 CG TYR A 23 6.203 -0.469 -16.579 1.00 0.00 C ATOM 268 CD1 TYR A 23 6.000 -1.429 -17.563 1.00 0.00 C ATOM 269 CD2 TYR A 23 6.714 0.765 -16.964 1.00 0.00 C ATOM 270 CE1 TYR A 23 6.296 -1.168 -18.887 1.00 0.00 C ATOM 271 CE2 TYR A 23 7.011 1.035 -18.285 1.00 0.00 C ATOM 272 CZ TYR A 23 6.800 0.065 -19.244 1.00 0.00 C ATOM 273 OH TYR A 23 7.096 0.329 -20.561 1.00 0.00 O ATOM 0 H TYR A 23 3.472 0.290 -15.246 1.00 0.00 H new ATOM 0 HA TYR A 23 4.579 -2.440 -15.459 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.858 0.178 -14.577 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.678 -1.366 -14.704 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.604 -2.395 -17.288 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.882 1.526 -16.216 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.133 -1.926 -19.639 1.00 0.00 H new ATOM 0 HE2 TYR A 23 7.406 2.000 -18.566 1.00 0.00 H new ATOM 0 HH TYR A 23 7.441 1.243 -20.642 1.00 0.00 H new ATOM 283 N GLY A 24 3.117 -1.420 -12.977 1.00 0.00 N ATOM 284 CA GLY A 24 2.788 -1.633 -11.580 1.00 0.00 C ATOM 285 C GLY A 24 3.427 -0.603 -10.670 1.00 0.00 C ATOM 286 O GLY A 24 3.458 -0.774 -9.452 1.00 0.00 O ATOM 0 H GLY A 24 2.370 -1.007 -13.535 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.706 -1.601 -11.456 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.114 -2.629 -11.281 1.00 0.00 H new ATOM 290 N TYR A 25 3.940 0.470 -11.263 1.00 0.00 N ATOM 291 CA TYR A 25 4.586 1.530 -10.498 1.00 0.00 C ATOM 292 C TYR A 25 3.708 2.778 -10.449 1.00 0.00 C ATOM 293 O TYR A 25 3.199 3.234 -11.473 1.00 0.00 O ATOM 294 CB TYR A 25 5.945 1.873 -11.109 1.00 0.00 C ATOM 295 CG TYR A 25 6.829 0.667 -11.334 1.00 0.00 C ATOM 296 CD1 TYR A 25 6.995 -0.292 -10.342 1.00 0.00 C ATOM 297 CD2 TYR A 25 7.500 0.488 -12.538 1.00 0.00 C ATOM 298 CE1 TYR A 25 7.802 -1.395 -10.543 1.00 0.00 C ATOM 299 CE2 TYR A 25 8.308 -0.613 -12.748 1.00 0.00 C ATOM 300 CZ TYR A 25 8.456 -1.551 -11.747 1.00 0.00 C ATOM 301 OH TYR A 25 9.261 -2.648 -11.952 1.00 0.00 O ATOM 0 H TYR A 25 3.921 0.628 -12.270 1.00 0.00 H new ATOM 0 HA TYR A 25 4.734 1.171 -9.480 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.788 2.381 -12.061 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.462 2.575 -10.454 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.484 -0.173 -9.398 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.388 1.222 -13.323 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.920 -2.131 -9.762 1.00 0.00 H new ATOM 0 HE2 TYR A 25 8.821 -0.739 -13.690 1.00 0.00 H new ATOM 0 HH TYR A 25 9.647 -2.607 -12.852 1.00 0.00 H new ATOM 311 N CYS A 26 3.537 3.325 -9.251 1.00 0.00 N ATOM 312 CA CYS A 26 2.722 4.520 -9.065 1.00 0.00 C ATOM 313 C CYS A 26 3.433 5.754 -9.613 1.00 0.00 C ATOM 314 O CYS A 26 4.630 5.941 -9.396 1.00 0.00 O ATOM 315 CB CYS A 26 2.402 4.719 -7.582 1.00 0.00 C ATOM 316 SG CYS A 26 0.862 3.910 -7.039 1.00 0.00 S ATOM 0 H CYS A 26 3.952 2.960 -8.394 1.00 0.00 H new ATOM 0 HA CYS A 26 1.791 4.384 -9.616 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.231 4.335 -6.988 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.331 5.787 -7.377 1.00 0.00 H new ATOM 321 N GLY A 27 2.687 6.594 -10.324 1.00 0.00 N ATOM 322 CA GLY A 27 3.262 7.799 -10.891 1.00 0.00 C ATOM 323 C GLY A 27 2.207 8.805 -11.307 1.00 0.00 C ATOM 324 O GLY A 27 1.020 8.484 -11.359 1.00 0.00 O ATOM 0 H GLY A 27 1.694 6.461 -10.517 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.929 8.258 -10.161 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.870 7.535 -11.757 1.00 0.00 H new ATOM 328 N SER A 28 2.641 10.026 -11.602 1.00 0.00 N ATOM 329 CA SER A 28 1.724 11.085 -12.010 1.00 0.00 C ATOM 330 C SER A 28 1.764 11.286 -13.522 1.00 0.00 C ATOM 331 O SER A 28 2.623 10.735 -14.210 1.00 0.00 O ATOM 332 CB SER A 28 2.075 12.394 -11.300 1.00 0.00 C ATOM 333 OG SER A 28 3.460 12.462 -11.011 1.00 0.00 O ATOM 0 H SER A 28 3.621 10.307 -11.566 1.00 0.00 H new ATOM 0 HA SER A 28 0.714 10.786 -11.728 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.789 13.239 -11.926 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.503 12.475 -10.376 1.00 0.00 H new ATOM 0 HG SER A 28 3.659 13.309 -10.559 1.00 0.00 H new ATOM 339 N GLY A 29 0.828 12.080 -14.032 1.00 0.00 N ATOM 340 CA GLY A 29 0.774 12.341 -15.459 1.00 0.00 C ATOM 341 C GLY A 29 -0.344 11.581 -16.145 1.00 0.00 C ATOM 342 O GLY A 29 -0.886 10.649 -15.552 1.00 0.00 O ATOM 0 H GLY A 29 0.106 12.547 -13.483 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.638 13.410 -15.625 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.727 12.067 -15.912 1.00 0.00 H new ATOM 346 N PRO A 30 -0.676 11.995 -17.397 1.00 0.00 N ATOM 347 CA PRO A 30 -1.735 11.339 -18.146 1.00 0.00 C ATOM 348 C PRO A 30 -1.268 9.983 -18.681 1.00 0.00 C ATOM 349 O PRO A 30 -2.063 9.110 -19.031 1.00 0.00 O ATOM 350 CB PRO A 30 -2.101 12.318 -19.249 1.00 0.00 C ATOM 351 CG PRO A 30 -0.928 13.277 -19.362 1.00 0.00 C ATOM 352 CD PRO A 30 -0.056 13.095 -18.130 1.00 0.00 C ATOM 0 HA PRO A 30 -2.605 11.109 -17.531 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.272 11.798 -20.192 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -3.020 12.852 -19.008 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.356 13.075 -20.268 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.281 14.306 -19.431 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.972 12.859 -18.404 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.025 14.004 -17.529 1.00 0.00 H new ATOM 360 N LYS A 31 0.050 9.824 -18.736 1.00 0.00 N ATOM 361 CA LYS A 31 0.652 8.589 -19.221 1.00 0.00 C ATOM 362 C LYS A 31 0.625 7.510 -18.143 1.00 0.00 C ATOM 363 O LYS A 31 0.964 6.354 -18.398 1.00 0.00 O ATOM 364 CB LYS A 31 2.094 8.841 -19.669 1.00 0.00 C ATOM 365 CG LYS A 31 2.604 7.826 -20.676 1.00 0.00 C ATOM 366 CD LYS A 31 3.408 8.492 -21.780 1.00 0.00 C ATOM 367 CE LYS A 31 4.773 8.943 -21.282 1.00 0.00 C ATOM 368 NZ LYS A 31 5.517 9.710 -22.319 1.00 0.00 N ATOM 0 H LYS A 31 0.722 10.536 -18.450 1.00 0.00 H new ATOM 0 HA LYS A 31 0.069 8.241 -20.073 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.161 9.838 -20.105 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.744 8.831 -18.794 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.224 7.088 -20.168 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.761 7.289 -21.111 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.534 7.797 -22.610 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.858 9.351 -22.165 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.649 9.561 -20.393 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.357 8.072 -20.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.442 9.999 -21.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.658 9.112 -23.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.972 10.555 -22.584 1.00 0.00 H new ATOM 382 N TYR A 32 0.219 7.895 -16.938 1.00 0.00 N ATOM 383 CA TYR A 32 0.149 6.961 -15.821 1.00 0.00 C ATOM 384 C TYR A 32 -1.279 6.844 -15.297 1.00 0.00 C ATOM 385 O TYR A 32 -1.694 5.788 -14.819 1.00 0.00 O ATOM 386 CB TYR A 32 1.082 7.409 -14.694 1.00 0.00 C ATOM 387 CG TYR A 32 2.547 7.193 -14.999 1.00 0.00 C ATOM 388 CD1 TYR A 32 3.158 7.842 -16.065 1.00 0.00 C ATOM 389 CD2 TYR A 32 3.320 6.338 -14.223 1.00 0.00 C ATOM 390 CE1 TYR A 32 4.496 7.648 -16.348 1.00 0.00 C ATOM 391 CE2 TYR A 32 4.659 6.138 -14.498 1.00 0.00 C ATOM 392 CZ TYR A 32 5.242 6.795 -15.561 1.00 0.00 C ATOM 393 OH TYR A 32 6.575 6.597 -15.839 1.00 0.00 O ATOM 0 H TYR A 32 -0.067 8.847 -16.710 1.00 0.00 H new ATOM 0 HA TYR A 32 0.467 5.982 -16.179 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.913 8.467 -14.493 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.825 6.867 -13.784 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.576 8.510 -16.683 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.866 5.821 -13.390 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.955 8.161 -17.180 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.246 5.471 -13.884 1.00 0.00 H new ATOM 0 HH TYR A 32 6.955 5.969 -15.190 1.00 0.00 H new ATOM 403 N CYS A 33 -2.028 7.938 -15.391 1.00 0.00 N ATOM 404 CA CYS A 33 -3.410 7.961 -14.928 1.00 0.00 C ATOM 405 C CYS A 33 -4.367 7.574 -16.052 1.00 0.00 C ATOM 406 O CYS A 33 -5.346 6.861 -15.831 1.00 0.00 O ATOM 407 CB CYS A 33 -3.768 9.349 -14.395 1.00 0.00 C ATOM 408 SG CYS A 33 -3.209 9.657 -12.689 1.00 0.00 S ATOM 0 H CYS A 33 -1.700 8.820 -15.784 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.509 7.233 -14.123 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.331 10.102 -15.051 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.850 9.476 -14.440 1.00 0.00 H new ATOM 413 N ALA A 34 -4.076 8.048 -17.259 1.00 0.00 N ATOM 414 CA ALA A 34 -4.909 7.750 -18.418 1.00 0.00 C ATOM 415 C ALA A 34 -4.430 6.488 -19.128 1.00 0.00 C ATOM 416 O ALA A 34 -4.250 6.479 -20.346 1.00 0.00 O ATOM 417 CB ALA A 34 -4.915 8.929 -19.380 1.00 0.00 C ATOM 0 H ALA A 34 -3.270 8.640 -17.460 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.926 7.575 -18.068 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.541 8.693 -20.241 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.311 9.809 -18.874 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.898 9.130 -19.715 1.00 0.00 H new ATOM 423 N HIS A 35 -4.225 5.424 -18.358 1.00 0.00 N ATOM 424 CA HIS A 35 -3.766 4.156 -18.914 1.00 0.00 C ATOM 425 C HIS A 35 -2.461 4.339 -19.683 1.00 0.00 C ATOM 426 O HIS A 35 -1.666 5.226 -19.371 1.00 0.00 O ATOM 427 CB HIS A 35 -4.834 3.562 -19.834 1.00 0.00 C ATOM 428 CG HIS A 35 -6.151 3.340 -19.157 1.00 0.00 C ATOM 429 ND1 HIS A 35 -6.288 2.599 -18.002 1.00 0.00 N ATOM 430 CD2 HIS A 35 -7.395 3.768 -19.477 1.00 0.00 C ATOM 431 CE1 HIS A 35 -7.559 2.579 -17.643 1.00 0.00 C ATOM 432 NE2 HIS A 35 -8.252 3.281 -18.521 1.00 0.00 N ATOM 0 H HIS A 35 -4.369 5.415 -17.348 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.586 3.470 -18.087 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.980 4.227 -20.685 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.474 2.613 -20.230 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.663 4.379 -20.326 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.963 2.074 -16.778 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -9.260 3.436 -18.494 1.00 0.00 H new TER 441 HIS A 35