USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 287 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 5 GLN : amide:sc= -0.914 K(o=-0.91,f=-3.1!) USER MOD Single : A 8 THR OG1 : rot 97:sc= -0.365! USER MOD Single : A 9 SER OG : rot 180:sc= -1.7! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.205 K(o=-0.21,f=-2.9!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.341 X(o=-0.34,f=-0.042) USER MOD Single : B 9 SER OG : rot -69:sc= 0.608 USER MOD Single : B 26 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N GLY A 3 -0.690 6.876 4.635 1.00 0.00 N ATOM 30 CA GLY A 3 0.308 7.421 3.677 1.00 0.00 C ATOM 31 C GLY A 3 1.513 6.485 3.616 1.00 0.00 C ATOM 32 O GLY A 3 1.417 5.314 3.920 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.138 7.523 2.688 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.622 8.417 3.989 1.00 0.00 H new ATOM 36 N GLU A 4 2.646 6.991 3.224 1.00 0.00 N ATOM 37 CA GLU A 4 3.854 6.129 3.143 1.00 0.00 C ATOM 38 C GLU A 4 4.550 6.097 4.505 1.00 0.00 C ATOM 39 O GLU A 4 5.679 5.666 4.626 1.00 0.00 O ATOM 40 CB GLU A 4 4.804 6.687 2.083 1.00 0.00 C ATOM 41 CG GLU A 4 4.077 6.742 0.738 1.00 0.00 C ATOM 42 CD GLU A 4 3.910 8.201 0.305 1.00 0.00 C ATOM 43 OE1 GLU A 4 4.804 8.985 0.575 1.00 0.00 O ATOM 44 OE2 GLU A 4 2.889 8.509 -0.289 1.00 0.00 O ATOM 0 H GLU A 4 2.788 7.965 2.956 1.00 0.00 H new ATOM 0 HA GLU A 4 3.565 5.115 2.867 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.142 7.683 2.368 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.691 6.059 2.005 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.641 6.191 -0.015 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.102 6.262 0.820 1.00 0.00 H new ATOM 51 N GLN A 5 3.878 6.541 5.533 1.00 0.00 N ATOM 52 CA GLN A 5 4.497 6.524 6.887 1.00 0.00 C ATOM 53 C GLN A 5 5.130 5.153 7.119 1.00 0.00 C ATOM 54 O GLN A 5 6.187 5.036 7.708 1.00 0.00 O ATOM 55 CB GLN A 5 3.422 6.776 7.946 1.00 0.00 C ATOM 56 CG GLN A 5 3.401 8.260 8.317 1.00 0.00 C ATOM 57 CD GLN A 5 4.771 8.673 8.860 1.00 0.00 C ATOM 58 OE1 GLN A 5 5.584 7.833 9.189 1.00 0.00 O ATOM 59 NE2 GLN A 5 5.061 9.941 8.967 1.00 0.00 N ATOM 0 H GLN A 5 2.929 6.914 5.493 1.00 0.00 H new ATOM 0 HA GLN A 5 5.257 7.302 6.958 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.446 6.472 7.567 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.622 6.173 8.832 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.149 8.860 7.443 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.631 8.447 9.065 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.377 10.646 8.690 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.971 10.227 9.327 1.00 0.00 H new ATOM 68 N CYS A 6 4.490 4.112 6.656 1.00 0.00 N ATOM 69 CA CYS A 6 5.049 2.743 6.842 1.00 0.00 C ATOM 70 C CYS A 6 6.440 2.668 6.207 1.00 0.00 C ATOM 71 O CYS A 6 6.588 2.311 5.055 1.00 0.00 O ATOM 72 CB CYS A 6 4.127 1.723 6.171 1.00 0.00 C ATOM 73 SG CYS A 6 3.185 0.835 7.437 1.00 0.00 S ATOM 0 H CYS A 6 3.602 4.152 6.156 1.00 0.00 H new ATOM 0 HA CYS A 6 5.124 2.522 7.907 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.447 2.228 5.484 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.714 1.020 5.580 1.00 0.00 H new ATOM 78 N CYS A 7 7.461 2.997 6.951 1.00 0.00 N ATOM 79 CA CYS A 7 8.842 2.940 6.391 1.00 0.00 C ATOM 80 C CYS A 7 9.788 2.358 7.446 1.00 0.00 C ATOM 81 O CYS A 7 9.394 2.094 8.565 1.00 0.00 O ATOM 82 CB CYS A 7 9.300 4.353 6.010 1.00 0.00 C ATOM 83 SG CYS A 7 10.575 4.250 4.727 1.00 0.00 S ATOM 0 H CYS A 7 7.399 3.303 7.922 1.00 0.00 H new ATOM 0 HA CYS A 7 8.853 2.309 5.503 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.453 4.937 5.650 1.00 0.00 H new ATOM 0 HB3 CYS A 7 9.692 4.868 6.887 1.00 0.00 H new ATOM 88 N THR A 8 11.030 2.151 7.101 1.00 0.00 N ATOM 89 CA THR A 8 11.989 1.582 8.090 1.00 0.00 C ATOM 90 C THR A 8 11.677 0.100 8.306 1.00 0.00 C ATOM 91 O THR A 8 12.202 -0.531 9.202 1.00 0.00 O ATOM 92 CB THR A 8 11.854 2.328 9.419 1.00 0.00 C ATOM 93 OG1 THR A 8 11.221 3.580 9.195 1.00 0.00 O ATOM 94 CG2 THR A 8 13.240 2.555 10.023 1.00 0.00 C ATOM 0 H THR A 8 11.421 2.351 6.180 1.00 0.00 H new ATOM 0 HA THR A 8 13.006 1.690 7.714 1.00 0.00 H new ATOM 0 HB THR A 8 11.254 1.735 10.109 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.264 3.503 9.394 1.00 0.00 H new ATOM 0 HG21 THR A 8 13.142 3.087 10.970 1.00 0.00 H new ATOM 0 HG22 THR A 8 13.724 1.594 10.195 1.00 0.00 H new ATOM 0 HG23 THR A 8 13.844 3.147 9.335 1.00 0.00 H new ATOM 102 N SER A 9 10.826 -0.458 7.492 1.00 0.00 N ATOM 103 CA SER A 9 10.475 -1.898 7.648 1.00 0.00 C ATOM 104 C SER A 9 9.362 -2.255 6.664 1.00 0.00 C ATOM 105 O SER A 9 8.709 -1.392 6.112 1.00 0.00 O ATOM 106 CB SER A 9 9.996 -2.155 9.077 1.00 0.00 C ATOM 107 OG SER A 9 9.786 -0.911 9.733 1.00 0.00 O ATOM 0 H SER A 9 10.357 0.021 6.724 1.00 0.00 H new ATOM 0 HA SER A 9 11.352 -2.512 7.446 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.072 -2.733 9.065 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.734 -2.745 9.620 1.00 0.00 H new ATOM 0 HG SER A 9 9.478 -1.072 10.649 1.00 0.00 H new ATOM 113 N ILE A 10 9.137 -3.520 6.438 1.00 0.00 N ATOM 114 CA ILE A 10 8.064 -3.923 5.488 1.00 0.00 C ATOM 115 C ILE A 10 6.756 -4.123 6.256 1.00 0.00 C ATOM 116 O ILE A 10 6.567 -5.115 6.931 1.00 0.00 O ATOM 117 CB ILE A 10 8.460 -5.227 4.793 1.00 0.00 C ATOM 118 CG1 ILE A 10 9.534 -4.933 3.744 1.00 0.00 C ATOM 119 CG2 ILE A 10 7.237 -5.840 4.107 1.00 0.00 C ATOM 120 CD1 ILE A 10 10.012 -6.246 3.124 1.00 0.00 C ATOM 0 H ILE A 10 9.649 -4.290 6.869 1.00 0.00 H new ATOM 0 HA ILE A 10 7.928 -3.144 4.738 1.00 0.00 H new ATOM 0 HB ILE A 10 8.847 -5.928 5.533 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.133 -4.278 2.971 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.372 -4.409 4.203 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.524 -6.768 3.613 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.468 -6.047 4.851 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.847 -5.141 3.367 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.777 -6.038 2.376 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.429 -6.885 3.902 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.171 -6.752 2.651 1.00 0.00 H new ATOM 132 N CYS A 11 5.854 -3.189 6.158 1.00 0.00 N ATOM 133 CA CYS A 11 4.559 -3.324 6.881 1.00 0.00 C ATOM 134 C CYS A 11 3.786 -4.519 6.319 1.00 0.00 C ATOM 135 O CYS A 11 3.200 -4.447 5.257 1.00 0.00 O ATOM 136 CB CYS A 11 3.736 -2.048 6.696 1.00 0.00 C ATOM 137 SG CYS A 11 4.320 -0.785 7.853 1.00 0.00 S ATOM 0 H CYS A 11 5.957 -2.336 5.608 1.00 0.00 H new ATOM 0 HA CYS A 11 4.748 -3.481 7.943 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.827 -1.688 5.671 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.680 -2.255 6.868 1.00 0.00 H new ATOM 142 N SER A 12 3.777 -5.618 7.023 1.00 0.00 N ATOM 143 CA SER A 12 3.040 -6.813 6.525 1.00 0.00 C ATOM 144 C SER A 12 1.669 -6.382 6.002 1.00 0.00 C ATOM 145 O SER A 12 0.922 -5.703 6.679 1.00 0.00 O ATOM 146 CB SER A 12 2.857 -7.816 7.664 1.00 0.00 C ATOM 147 OG SER A 12 4.126 -8.322 8.054 1.00 0.00 O ATOM 0 H SER A 12 4.247 -5.740 7.920 1.00 0.00 H new ATOM 0 HA SER A 12 3.609 -7.280 5.721 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.368 -7.336 8.512 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.210 -8.633 7.344 1.00 0.00 H new ATOM 0 HG SER A 12 4.011 -8.964 8.785 1.00 0.00 H new ATOM 153 N LEU A 13 1.332 -6.772 4.804 1.00 0.00 N ATOM 154 CA LEU A 13 0.009 -6.384 4.240 1.00 0.00 C ATOM 155 C LEU A 13 -1.105 -6.829 5.184 1.00 0.00 C ATOM 156 O LEU A 13 -2.168 -6.247 5.220 1.00 0.00 O ATOM 157 CB LEU A 13 -0.187 -7.055 2.890 1.00 0.00 C ATOM 158 CG LEU A 13 -0.320 -5.984 1.808 1.00 0.00 C ATOM 159 CD1 LEU A 13 0.810 -6.144 0.792 1.00 0.00 C ATOM 160 CD2 LEU A 13 -1.670 -6.137 1.105 1.00 0.00 C ATOM 0 H LEU A 13 1.915 -7.342 4.192 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.023 -5.301 4.121 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.657 -7.708 2.670 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.078 -7.682 2.909 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.259 -4.995 2.263 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.716 -5.380 0.020 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.770 -6.034 1.296 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.751 -7.132 0.335 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.767 -5.374 0.333 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.733 -7.125 0.649 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.474 -6.021 1.832 1.00 0.00 H new ATOM 172 N TYR A 14 -0.870 -7.865 5.941 1.00 0.00 N ATOM 173 CA TYR A 14 -1.914 -8.360 6.885 1.00 0.00 C ATOM 174 C TYR A 14 -2.609 -7.171 7.553 1.00 0.00 C ATOM 175 O TYR A 14 -3.798 -7.193 7.801 1.00 0.00 O ATOM 176 CB TYR A 14 -1.251 -9.234 7.953 1.00 0.00 C ATOM 177 CG TYR A 14 -2.258 -9.579 9.022 1.00 0.00 C ATOM 178 CD1 TYR A 14 -3.293 -10.481 8.746 1.00 0.00 C ATOM 179 CD2 TYR A 14 -2.154 -9.001 10.292 1.00 0.00 C ATOM 180 CE1 TYR A 14 -4.222 -10.803 9.739 1.00 0.00 C ATOM 181 CE2 TYR A 14 -3.083 -9.322 11.285 1.00 0.00 C ATOM 182 CZ TYR A 14 -4.118 -10.224 11.010 1.00 0.00 C ATOM 183 OH TYR A 14 -5.035 -10.541 11.990 1.00 0.00 O ATOM 0 H TYR A 14 0.003 -8.393 5.947 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.653 -8.946 6.339 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.860 -10.145 7.500 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.404 -8.708 8.393 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.373 -10.928 7.766 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.355 -8.306 10.505 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.020 -11.499 9.526 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.003 -8.874 12.265 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.818 -10.053 12.812 1.00 0.00 H new ATOM 193 N GLN A 15 -1.877 -6.132 7.847 1.00 0.00 N ATOM 194 CA GLN A 15 -2.482 -4.945 8.497 1.00 0.00 C ATOM 195 C GLN A 15 -3.098 -4.027 7.437 1.00 0.00 C ATOM 196 O GLN A 15 -4.152 -3.457 7.632 1.00 0.00 O ATOM 197 CB GLN A 15 -1.381 -4.197 9.240 1.00 0.00 C ATOM 198 CG GLN A 15 -1.262 -4.746 10.659 1.00 0.00 C ATOM 199 CD GLN A 15 0.121 -4.414 11.220 1.00 0.00 C ATOM 200 OE1 GLN A 15 0.392 -3.283 11.570 1.00 0.00 O ATOM 201 NE2 GLN A 15 1.016 -5.360 11.320 1.00 0.00 N ATOM 0 H GLN A 15 -0.877 -6.058 7.661 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.265 -5.256 9.189 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.432 -4.308 8.715 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.606 -3.131 9.269 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.037 -4.315 11.293 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.416 -5.825 10.657 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.789 -6.310 11.026 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.942 -5.149 11.692 1.00 0.00 H new ATOM 210 N LEU A 16 -2.439 -3.873 6.321 1.00 0.00 N ATOM 211 CA LEU A 16 -2.974 -2.983 5.250 1.00 0.00 C ATOM 212 C LEU A 16 -4.284 -3.551 4.693 1.00 0.00 C ATOM 213 O LEU A 16 -5.007 -2.878 3.987 1.00 0.00 O ATOM 214 CB LEU A 16 -1.946 -2.888 4.119 1.00 0.00 C ATOM 215 CG LEU A 16 -1.053 -1.664 4.333 1.00 0.00 C ATOM 216 CD1 LEU A 16 -0.580 -1.623 5.787 1.00 0.00 C ATOM 217 CD2 LEU A 16 0.164 -1.754 3.406 1.00 0.00 C ATOM 0 H LEU A 16 -1.551 -4.326 6.104 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.165 -1.995 5.669 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.338 -3.793 4.090 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.455 -2.815 3.158 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.618 -0.759 4.109 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.056 -0.751 5.938 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.444 -1.561 6.449 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.015 -2.528 6.011 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.802 -0.883 3.557 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.727 -2.659 3.632 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.170 -1.784 2.369 1.00 0.00 H new ATOM 229 N GLU A 17 -4.592 -4.784 4.994 1.00 0.00 N ATOM 230 CA GLU A 17 -5.849 -5.388 4.468 1.00 0.00 C ATOM 231 C GLU A 17 -7.059 -4.656 5.049 1.00 0.00 C ATOM 232 O GLU A 17 -8.130 -4.652 4.474 1.00 0.00 O ATOM 233 CB GLU A 17 -5.908 -6.862 4.858 1.00 0.00 C ATOM 234 CG GLU A 17 -5.235 -7.705 3.772 1.00 0.00 C ATOM 235 CD GLU A 17 -5.956 -9.049 3.652 1.00 0.00 C ATOM 236 OE1 GLU A 17 -7.150 -9.081 3.899 1.00 0.00 O ATOM 237 OE2 GLU A 17 -5.302 -10.022 3.318 1.00 0.00 O ATOM 0 H GLU A 17 -4.028 -5.398 5.581 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.864 -5.298 3.382 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.409 -7.016 5.815 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.945 -7.174 4.985 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.263 -7.178 2.818 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.185 -7.864 4.018 1.00 0.00 H new ATOM 244 N ASN A 18 -6.900 -4.041 6.185 1.00 0.00 N ATOM 245 CA ASN A 18 -8.041 -3.310 6.804 1.00 0.00 C ATOM 246 C ASN A 18 -8.395 -2.095 5.944 1.00 0.00 C ATOM 247 O ASN A 18 -9.486 -1.565 6.018 1.00 0.00 O ATOM 248 CB ASN A 18 -7.640 -2.840 8.201 1.00 0.00 C ATOM 249 CG ASN A 18 -7.530 -4.049 9.131 1.00 0.00 C ATOM 250 OD1 ASN A 18 -7.340 -5.161 8.680 1.00 0.00 O ATOM 251 ND2 ASN A 18 -7.643 -3.877 10.419 1.00 0.00 N ATOM 0 H ASN A 18 -6.028 -4.012 6.714 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.904 -3.972 6.872 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.688 -2.311 8.160 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.378 -2.137 8.586 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -7.572 -4.676 11.048 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.802 -2.943 10.797 1.00 0.00 H new ATOM 258 N TYR A 19 -7.476 -1.643 5.138 1.00 0.00 N ATOM 259 CA TYR A 19 -7.746 -0.454 4.281 1.00 0.00 C ATOM 260 C TYR A 19 -8.567 -0.861 3.057 1.00 0.00 C ATOM 261 O TYR A 19 -9.123 -0.026 2.370 1.00 0.00 O ATOM 262 CB TYR A 19 -6.418 0.152 3.832 1.00 0.00 C ATOM 263 CG TYR A 19 -5.739 0.774 5.025 1.00 0.00 C ATOM 264 CD1 TYR A 19 -6.384 1.790 5.738 1.00 0.00 C ATOM 265 CD2 TYR A 19 -4.472 0.331 5.426 1.00 0.00 C ATOM 266 CE1 TYR A 19 -5.763 2.366 6.850 1.00 0.00 C ATOM 267 CE2 TYR A 19 -3.851 0.908 6.539 1.00 0.00 C ATOM 268 CZ TYR A 19 -4.496 1.925 7.252 1.00 0.00 C ATOM 269 OH TYR A 19 -3.885 2.493 8.350 1.00 0.00 O ATOM 0 H TYR A 19 -6.545 -2.047 5.035 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.312 0.281 4.853 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.781 -0.617 3.394 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.588 0.903 3.060 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.362 2.129 5.429 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.975 -0.455 4.877 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.261 3.152 7.399 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.873 0.568 6.848 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.012 2.072 8.493 1.00 0.00 H new ATOM 279 N CYS A 20 -8.657 -2.130 2.775 1.00 0.00 N ATOM 280 CA CYS A 20 -9.451 -2.565 1.595 1.00 0.00 C ATOM 281 C CYS A 20 -10.799 -1.840 1.617 1.00 0.00 C ATOM 282 O CYS A 20 -11.187 -1.251 2.607 1.00 0.00 O ATOM 283 CB CYS A 20 -9.629 -4.099 1.638 1.00 0.00 C ATOM 284 SG CYS A 20 -11.229 -4.620 0.953 1.00 0.00 S ATOM 0 H CYS A 20 -8.218 -2.881 3.308 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.938 -2.313 0.667 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.823 -4.573 1.077 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.546 -4.445 2.668 1.00 0.00 H new ATOM 289 N ASN A 21 -11.509 -1.879 0.529 1.00 0.00 N ATOM 290 CA ASN A 21 -12.830 -1.195 0.473 1.00 0.00 C ATOM 291 C ASN A 21 -13.838 -1.963 1.330 1.00 0.00 C ATOM 292 O ASN A 21 -14.909 -2.260 0.826 1.00 0.00 O ATOM 293 CB ASN A 21 -13.319 -1.150 -0.976 1.00 0.00 C ATOM 294 CG ASN A 21 -13.949 0.213 -1.260 1.00 0.00 C ATOM 295 OD1 ASN A 21 -14.896 0.607 -0.608 1.00 0.00 O ATOM 296 ND2 ASN A 21 -13.458 0.953 -2.212 1.00 0.00 N ATOM 0 H ASN A 21 -11.232 -2.357 -0.329 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.731 -0.179 0.854 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.487 -1.327 -1.657 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -14.047 -1.942 -1.150 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -13.868 1.865 -2.412 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.663 0.620 -2.758 1.00 0.00 H new ATOM 368 N HIS B 5 9.993 -1.888 0.210 1.00 0.00 N ATOM 369 CA HIS B 5 9.602 -1.097 1.412 1.00 0.00 C ATOM 370 C HIS B 5 8.598 -0.020 0.998 1.00 0.00 C ATOM 371 O HIS B 5 8.631 0.474 -0.109 1.00 0.00 O ATOM 372 CB HIS B 5 10.843 -0.437 2.016 1.00 0.00 C ATOM 373 CG HIS B 5 12.017 -1.365 1.885 1.00 0.00 C ATOM 374 ND1 HIS B 5 13.270 -0.925 1.487 1.00 0.00 N ATOM 375 CD2 HIS B 5 12.147 -2.715 2.099 1.00 0.00 C ATOM 376 CE1 HIS B 5 14.090 -1.991 1.472 1.00 0.00 C ATOM 377 NE2 HIS B 5 13.456 -3.108 1.837 1.00 0.00 N ATOM 0 HA HIS B 5 9.149 -1.755 2.153 1.00 0.00 H new ATOM 0 HB2 HIS B 5 11.051 0.504 1.508 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.668 -0.200 3.066 1.00 0.00 H new ATOM 0 HD2 HIS B 5 11.353 -3.372 2.422 1.00 0.00 H new ATOM 0 HE1 HIS B 5 15.134 -1.949 1.198 1.00 0.00 H new ATOM 0 HE2 HIS B 5 13.847 -4.047 1.908 1.00 0.00 H new ATOM 385 N LEU B 6 7.707 0.350 1.874 1.00 0.00 N ATOM 386 CA LEU B 6 6.706 1.397 1.517 1.00 0.00 C ATOM 387 C LEU B 6 7.288 2.780 1.814 1.00 0.00 C ATOM 388 O LEU B 6 7.139 3.303 2.900 1.00 0.00 O ATOM 389 CB LEU B 6 5.425 1.196 2.340 1.00 0.00 C ATOM 390 CG LEU B 6 4.992 -0.279 2.319 1.00 0.00 C ATOM 391 CD1 LEU B 6 5.341 -0.925 0.974 1.00 0.00 C ATOM 392 CD2 LEU B 6 5.703 -1.035 3.444 1.00 0.00 C ATOM 0 H LEU B 6 7.627 -0.025 2.819 1.00 0.00 H new ATOM 0 HA LEU B 6 6.468 1.319 0.456 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.593 1.516 3.368 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.627 1.820 1.938 1.00 0.00 H new ATOM 0 HG LEU B 6 3.913 -0.328 2.462 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.027 -1.969 0.979 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.827 -0.395 0.172 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.418 -0.871 0.813 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.397 -2.081 3.430 1.00 0.00 H new ATOM 0 HD22 LEU B 6 6.782 -0.971 3.300 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.438 -0.592 4.404 1.00 0.00 H new ATOM 404 N CYS B 7 7.957 3.376 0.863 1.00 0.00 N ATOM 405 CA CYS B 7 8.546 4.716 1.109 1.00 0.00 C ATOM 406 C CYS B 7 8.729 5.447 -0.223 1.00 0.00 C ATOM 407 O CYS B 7 9.524 5.054 -1.055 1.00 0.00 O ATOM 408 CB CYS B 7 9.901 4.538 1.790 1.00 0.00 C ATOM 409 SG CYS B 7 9.959 5.541 3.297 1.00 0.00 S ATOM 0 H CYS B 7 8.118 2.992 -0.068 1.00 0.00 H new ATOM 0 HA CYS B 7 7.886 5.302 1.748 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.062 3.488 2.033 1.00 0.00 H new ATOM 0 HB3 CYS B 7 10.702 4.834 1.113 1.00 0.00 H new ATOM 414 N GLY B 8 8.000 6.508 -0.436 1.00 0.00 N ATOM 415 CA GLY B 8 8.135 7.261 -1.715 1.00 0.00 C ATOM 416 C GLY B 8 6.870 7.077 -2.553 1.00 0.00 C ATOM 417 O GLY B 8 6.930 6.828 -3.741 1.00 0.00 O ATOM 0 H GLY B 8 7.317 6.886 0.220 1.00 0.00 H new ATOM 0 HA2 GLY B 8 8.297 8.319 -1.511 1.00 0.00 H new ATOM 0 HA3 GLY B 8 9.005 6.906 -2.268 1.00 0.00 H new ATOM 421 N SER B 9 5.723 7.198 -1.945 1.00 0.00 N ATOM 422 CA SER B 9 4.455 7.029 -2.707 1.00 0.00 C ATOM 423 C SER B 9 4.419 5.636 -3.336 1.00 0.00 C ATOM 424 O SER B 9 3.895 5.447 -4.416 1.00 0.00 O ATOM 425 CB SER B 9 4.381 8.085 -3.809 1.00 0.00 C ATOM 426 OG SER B 9 4.852 7.525 -5.029 1.00 0.00 O ATOM 0 H SER B 9 5.609 7.407 -0.953 1.00 0.00 H new ATOM 0 HA SER B 9 3.607 7.145 -2.032 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.355 8.432 -3.927 1.00 0.00 H new ATOM 0 HB3 SER B 9 4.982 8.953 -3.538 1.00 0.00 H new ATOM 0 HG SER B 9 5.818 7.370 -4.967 1.00 0.00 H new ATOM 432 N GLU B 10 4.971 4.657 -2.673 1.00 0.00 N ATOM 433 CA GLU B 10 4.967 3.284 -3.234 1.00 0.00 C ATOM 434 C GLU B 10 4.025 2.406 -2.394 1.00 0.00 C ATOM 435 O GLU B 10 3.744 1.273 -2.735 1.00 0.00 O ATOM 436 CB GLU B 10 6.417 2.753 -3.222 1.00 0.00 C ATOM 437 CG GLU B 10 6.543 1.541 -2.309 1.00 0.00 C ATOM 438 CD GLU B 10 7.903 0.875 -2.521 1.00 0.00 C ATOM 439 OE1 GLU B 10 8.886 1.593 -2.599 1.00 0.00 O ATOM 440 OE2 GLU B 10 7.939 -0.342 -2.600 1.00 0.00 O ATOM 0 H GLU B 10 5.425 4.753 -1.765 1.00 0.00 H new ATOM 0 HA GLU B 10 4.604 3.272 -4.262 1.00 0.00 H new ATOM 0 HB2 GLU B 10 6.719 2.484 -4.234 1.00 0.00 H new ATOM 0 HB3 GLU B 10 7.094 3.539 -2.886 1.00 0.00 H new ATOM 0 HG2 GLU B 10 6.435 1.845 -1.268 1.00 0.00 H new ATOM 0 HG3 GLU B 10 5.743 0.831 -2.519 1.00 0.00 H new ATOM 447 N LEU B 11 3.535 2.923 -1.299 1.00 0.00 N ATOM 448 CA LEU B 11 2.620 2.120 -0.438 1.00 0.00 C ATOM 449 C LEU B 11 1.384 1.703 -1.239 1.00 0.00 C ATOM 450 O LEU B 11 0.658 0.812 -0.849 1.00 0.00 O ATOM 451 CB LEU B 11 2.185 2.959 0.766 1.00 0.00 C ATOM 452 CG LEU B 11 1.185 2.162 1.608 1.00 0.00 C ATOM 453 CD1 LEU B 11 1.900 0.981 2.266 1.00 0.00 C ATOM 454 CD2 LEU B 11 0.592 3.066 2.690 1.00 0.00 C ATOM 0 H LEU B 11 3.729 3.867 -0.964 1.00 0.00 H new ATOM 0 HA LEU B 11 3.144 1.228 -0.094 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.053 3.227 1.369 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.731 3.891 0.429 1.00 0.00 H new ATOM 0 HG LEU B 11 0.385 1.792 0.967 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.189 0.413 2.866 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.321 0.336 1.495 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.700 1.351 2.907 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.120 2.498 3.289 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.391 3.438 3.332 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.082 3.908 2.222 1.00 0.00 H new ATOM 466 N VAL B 12 1.141 2.326 -2.358 1.00 0.00 N ATOM 467 CA VAL B 12 -0.046 1.943 -3.169 1.00 0.00 C ATOM 468 C VAL B 12 0.136 0.495 -3.641 1.00 0.00 C ATOM 469 O VAL B 12 -0.798 -0.280 -3.677 1.00 0.00 O ATOM 470 CB VAL B 12 -0.186 2.922 -4.355 1.00 0.00 C ATOM 471 CG1 VAL B 12 -0.023 2.202 -5.697 1.00 0.00 C ATOM 472 CG2 VAL B 12 -1.568 3.576 -4.302 1.00 0.00 C ATOM 0 H VAL B 12 1.710 3.080 -2.744 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.962 2.001 -2.581 1.00 0.00 H new ATOM 0 HB VAL B 12 0.599 3.674 -4.273 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.127 2.920 -6.510 1.00 0.00 H new ATOM 0 HG12 VAL B 12 0.963 1.740 -5.745 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -0.789 1.432 -5.792 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.675 4.269 -5.136 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.337 2.807 -4.368 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.678 4.119 -3.363 1.00 0.00 H new ATOM 482 N GLU B 13 1.338 0.127 -3.990 1.00 0.00 N ATOM 483 CA GLU B 13 1.586 -1.268 -4.443 1.00 0.00 C ATOM 484 C GLU B 13 1.288 -2.220 -3.284 1.00 0.00 C ATOM 485 O GLU B 13 0.604 -3.212 -3.440 1.00 0.00 O ATOM 486 CB GLU B 13 3.050 -1.417 -4.865 1.00 0.00 C ATOM 487 CG GLU B 13 3.243 -2.751 -5.588 1.00 0.00 C ATOM 488 CD GLU B 13 3.256 -2.519 -7.099 1.00 0.00 C ATOM 489 OE1 GLU B 13 2.186 -2.366 -7.665 1.00 0.00 O ATOM 490 OE2 GLU B 13 4.336 -2.496 -7.666 1.00 0.00 O ATOM 0 H GLU B 13 2.158 0.733 -3.981 1.00 0.00 H new ATOM 0 HA GLU B 13 0.944 -1.503 -5.292 1.00 0.00 H new ATOM 0 HB2 GLU B 13 3.336 -0.593 -5.519 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.698 -1.369 -3.990 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.178 -3.215 -5.273 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.441 -3.439 -5.323 1.00 0.00 H new ATOM 497 N ALA B 14 1.789 -1.916 -2.117 1.00 0.00 N ATOM 498 CA ALA B 14 1.525 -2.793 -0.943 1.00 0.00 C ATOM 499 C ALA B 14 0.017 -2.850 -0.696 1.00 0.00 C ATOM 500 O ALA B 14 -0.512 -3.838 -0.228 1.00 0.00 O ATOM 501 CB ALA B 14 2.225 -2.219 0.291 1.00 0.00 C ATOM 0 H ALA B 14 2.369 -1.099 -1.927 1.00 0.00 H new ATOM 0 HA ALA B 14 1.905 -3.796 -1.137 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.032 -2.861 1.150 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.299 -2.169 0.110 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.844 -1.218 0.493 1.00 0.00 H new ATOM 507 N LEU B 15 -0.675 -1.791 -1.012 1.00 0.00 N ATOM 508 CA LEU B 15 -2.147 -1.768 -0.803 1.00 0.00 C ATOM 509 C LEU B 15 -2.838 -2.548 -1.924 1.00 0.00 C ATOM 510 O LEU B 15 -3.956 -3.003 -1.777 1.00 0.00 O ATOM 511 CB LEU B 15 -2.631 -0.319 -0.820 1.00 0.00 C ATOM 512 CG LEU B 15 -2.304 0.335 0.519 1.00 0.00 C ATOM 513 CD1 LEU B 15 -2.084 1.834 0.318 1.00 0.00 C ATOM 514 CD2 LEU B 15 -3.472 0.113 1.483 1.00 0.00 C ATOM 0 H LEU B 15 -0.281 -0.937 -1.408 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.387 -2.227 0.156 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.151 0.228 -1.632 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.705 -0.284 -1.003 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.397 -0.108 0.932 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.851 2.299 1.276 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.256 1.991 -0.373 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.989 2.283 -0.092 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.245 0.578 2.442 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -4.376 0.559 1.068 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -3.628 -0.956 1.626 1.00 0.00 H new ATOM 526 N GLU B 16 -2.184 -2.705 -3.042 1.00 0.00 N ATOM 527 CA GLU B 16 -2.807 -3.454 -4.169 1.00 0.00 C ATOM 528 C GLU B 16 -3.169 -4.866 -3.707 1.00 0.00 C ATOM 529 O GLU B 16 -4.150 -5.438 -4.140 1.00 0.00 O ATOM 530 CB GLU B 16 -1.824 -3.537 -5.335 1.00 0.00 C ATOM 531 CG GLU B 16 -1.940 -2.278 -6.196 1.00 0.00 C ATOM 532 CD GLU B 16 -2.708 -2.605 -7.478 1.00 0.00 C ATOM 533 OE1 GLU B 16 -2.108 -3.178 -8.373 1.00 0.00 O ATOM 534 OE2 GLU B 16 -3.881 -2.279 -7.542 1.00 0.00 O ATOM 0 H GLU B 16 -1.246 -2.347 -3.224 1.00 0.00 H new ATOM 0 HA GLU B 16 -3.709 -2.935 -4.492 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -0.806 -3.640 -4.959 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -2.032 -4.422 -5.937 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -2.454 -1.492 -5.642 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -0.948 -1.899 -6.441 1.00 0.00 H new ATOM 541 N LEU B 17 -2.386 -5.434 -2.832 1.00 0.00 N ATOM 542 CA LEU B 17 -2.692 -6.809 -2.346 1.00 0.00 C ATOM 543 C LEU B 17 -3.809 -6.742 -1.304 1.00 0.00 C ATOM 544 O LEU B 17 -4.543 -7.690 -1.108 1.00 0.00 O ATOM 545 CB LEU B 17 -1.438 -7.424 -1.718 1.00 0.00 C ATOM 546 CG LEU B 17 -1.816 -8.687 -0.938 1.00 0.00 C ATOM 547 CD1 LEU B 17 -2.245 -9.785 -1.911 1.00 0.00 C ATOM 548 CD2 LEU B 17 -0.608 -9.167 -0.132 1.00 0.00 C ATOM 0 H LEU B 17 -1.550 -5.007 -2.433 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.014 -7.428 -3.184 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.713 -7.668 -2.495 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.962 -6.703 -1.053 1.00 0.00 H new ATOM 0 HG LEU B 17 -2.641 -8.460 -0.263 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -2.513 -10.682 -1.352 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -3.106 -9.445 -2.487 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.422 -10.012 -2.589 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.875 -10.066 0.424 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.216 -9.391 -0.810 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.302 -8.387 0.565 1.00 0.00 H new ATOM 560 N VAL B 18 -3.947 -5.629 -0.634 1.00 0.00 N ATOM 561 CA VAL B 18 -5.022 -5.514 0.389 1.00 0.00 C ATOM 562 C VAL B 18 -6.323 -6.070 -0.190 1.00 0.00 C ATOM 563 O VAL B 18 -6.751 -7.155 0.149 1.00 0.00 O ATOM 564 CB VAL B 18 -5.214 -4.043 0.774 1.00 0.00 C ATOM 565 CG1 VAL B 18 -6.522 -3.887 1.554 1.00 0.00 C ATOM 566 CG2 VAL B 18 -4.044 -3.595 1.651 1.00 0.00 C ATOM 0 H VAL B 18 -3.365 -4.800 -0.751 1.00 0.00 H new ATOM 0 HA VAL B 18 -4.745 -6.080 1.278 1.00 0.00 H new ATOM 0 HB VAL B 18 -5.253 -3.431 -0.127 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -6.660 -2.841 1.828 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -7.357 -4.212 0.933 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -6.482 -4.497 2.457 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -4.176 -2.549 1.927 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -4.010 -4.207 2.552 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.111 -3.709 1.099 1.00 0.00 H new ATOM 576 N CYS B 19 -6.949 -5.340 -1.069 1.00 0.00 N ATOM 577 CA CYS B 19 -8.213 -5.832 -1.677 1.00 0.00 C ATOM 578 C CYS B 19 -8.007 -5.998 -3.184 1.00 0.00 C ATOM 579 O CYS B 19 -8.355 -7.009 -3.761 1.00 0.00 O ATOM 580 CB CYS B 19 -9.334 -4.825 -1.414 1.00 0.00 C ATOM 581 SG CYS B 19 -10.755 -5.689 -0.697 1.00 0.00 S ATOM 0 H CYS B 19 -6.639 -4.424 -1.392 1.00 0.00 H new ATOM 0 HA CYS B 19 -8.487 -6.791 -1.237 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -8.987 -4.046 -0.736 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -9.623 -4.334 -2.343 1.00 0.00 H new ATOM 586 N GLY B 20 -7.430 -5.015 -3.821 1.00 0.00 N ATOM 587 CA GLY B 20 -7.185 -5.116 -5.288 1.00 0.00 C ATOM 588 C GLY B 20 -8.488 -4.887 -6.055 1.00 0.00 C ATOM 589 O GLY B 20 -8.726 -3.823 -6.592 1.00 0.00 O ATOM 0 H GLY B 20 -7.118 -4.146 -3.388 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.441 -4.380 -5.592 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -6.779 -6.098 -5.530 1.00 0.00 H new ATOM 593 N GLU B 21 -9.331 -5.881 -6.118 1.00 0.00 N ATOM 594 CA GLU B 21 -10.613 -5.726 -6.860 1.00 0.00 C ATOM 595 C GLU B 21 -11.431 -4.587 -6.249 1.00 0.00 C ATOM 596 O GLU B 21 -11.563 -3.526 -6.826 1.00 0.00 O ATOM 597 CB GLU B 21 -11.411 -7.028 -6.771 1.00 0.00 C ATOM 598 CG GLU B 21 -11.332 -7.768 -8.108 1.00 0.00 C ATOM 599 CD GLU B 21 -10.128 -8.712 -8.102 1.00 0.00 C ATOM 600 OE1 GLU B 21 -9.025 -8.235 -8.311 1.00 0.00 O ATOM 601 OE2 GLU B 21 -10.331 -9.897 -7.891 1.00 0.00 O ATOM 0 H GLU B 21 -9.187 -6.794 -5.687 1.00 0.00 H new ATOM 0 HA GLU B 21 -10.399 -5.496 -7.904 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -11.016 -7.655 -5.972 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -12.450 -6.814 -6.523 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -12.249 -8.333 -8.277 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -11.242 -7.053 -8.926 1.00 0.00 H new ATOM 608 N ARG B 22 -11.988 -4.800 -5.090 1.00 0.00 N ATOM 609 CA ARG B 22 -12.802 -3.733 -4.447 1.00 0.00 C ATOM 610 C ARG B 22 -11.966 -2.459 -4.304 1.00 0.00 C ATOM 611 O ARG B 22 -12.494 -1.369 -4.212 1.00 0.00 O ATOM 612 CB ARG B 22 -13.252 -4.203 -3.062 1.00 0.00 C ATOM 613 CG ARG B 22 -14.464 -5.123 -3.203 1.00 0.00 C ATOM 614 CD ARG B 22 -14.303 -6.326 -2.270 1.00 0.00 C ATOM 615 NE ARG B 22 -13.475 -7.366 -2.944 1.00 0.00 N ATOM 616 CZ ARG B 22 -12.970 -8.354 -2.252 1.00 0.00 C ATOM 617 NH1 ARG B 22 -13.174 -8.426 -0.964 1.00 0.00 N ATOM 618 NH2 ARG B 22 -12.258 -9.270 -2.852 1.00 0.00 N ATOM 0 H ARG B 22 -11.914 -5.668 -4.560 1.00 0.00 H new ATOM 0 HA ARG B 22 -13.675 -3.524 -5.066 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -12.439 -4.730 -2.563 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -13.505 -3.345 -2.440 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -15.377 -4.580 -2.959 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -14.560 -5.460 -4.235 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -13.831 -6.017 -1.338 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -15.280 -6.734 -2.012 1.00 0.00 H new ATOM 0 HE ARG B 22 -13.302 -7.307 -3.947 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -13.729 -7.710 -0.495 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -12.779 -9.198 -0.427 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -12.097 -9.213 -3.858 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -11.863 -10.042 -2.315 1.00 0.00 H new ATOM 632 N GLY B 23 -10.668 -2.585 -4.279 1.00 0.00 N ATOM 633 CA GLY B 23 -9.810 -1.376 -4.135 1.00 0.00 C ATOM 634 C GLY B 23 -9.626 -1.063 -2.654 1.00 0.00 C ATOM 635 O GLY B 23 -9.881 -1.887 -1.800 1.00 0.00 O ATOM 0 H GLY B 23 -10.166 -3.470 -4.352 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.842 -1.545 -4.606 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -10.268 -0.528 -4.644 1.00 0.00 H new ATOM 639 N PHE B 24 -9.183 0.119 -2.343 1.00 0.00 N ATOM 640 CA PHE B 24 -8.983 0.488 -0.911 1.00 0.00 C ATOM 641 C PHE B 24 -9.405 1.941 -0.695 1.00 0.00 C ATOM 642 O PHE B 24 -9.745 2.644 -1.626 1.00 0.00 O ATOM 643 CB PHE B 24 -7.508 0.324 -0.525 1.00 0.00 C ATOM 644 CG PHE B 24 -6.637 0.412 -1.756 1.00 0.00 C ATOM 645 CD1 PHE B 24 -6.742 1.516 -2.611 1.00 0.00 C ATOM 646 CD2 PHE B 24 -5.726 -0.610 -2.042 1.00 0.00 C ATOM 647 CE1 PHE B 24 -5.935 1.597 -3.750 1.00 0.00 C ATOM 648 CE2 PHE B 24 -4.918 -0.529 -3.181 1.00 0.00 C ATOM 649 CZ PHE B 24 -5.022 0.576 -4.036 1.00 0.00 C ATOM 0 H PHE B 24 -8.949 0.849 -3.016 1.00 0.00 H new ATOM 0 HA PHE B 24 -9.590 -0.168 -0.288 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.222 1.097 0.188 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.358 -0.636 -0.031 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.446 2.305 -2.391 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.646 -1.462 -1.383 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.016 2.448 -4.410 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.214 -1.318 -3.401 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.398 0.640 -4.915 1.00 0.00 H new ATOM 659 N PHE B 25 -9.386 2.400 0.526 1.00 0.00 N ATOM 660 CA PHE B 25 -9.787 3.807 0.800 1.00 0.00 C ATOM 661 C PHE B 25 -8.529 4.692 0.812 1.00 0.00 C ATOM 662 O PHE B 25 -8.489 5.725 1.449 1.00 0.00 O ATOM 663 CB PHE B 25 -10.547 3.854 2.151 1.00 0.00 C ATOM 664 CG PHE B 25 -9.725 4.512 3.238 1.00 0.00 C ATOM 665 CD1 PHE B 25 -8.608 3.856 3.767 1.00 0.00 C ATOM 666 CD2 PHE B 25 -10.080 5.779 3.712 1.00 0.00 C ATOM 667 CE1 PHE B 25 -7.848 4.468 4.770 1.00 0.00 C ATOM 668 CE2 PHE B 25 -9.321 6.392 4.715 1.00 0.00 C ATOM 669 CZ PHE B 25 -8.205 5.736 5.244 1.00 0.00 C ATOM 0 H PHE B 25 -9.110 1.860 1.346 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.453 4.186 0.025 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -11.482 4.399 2.023 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.808 2.841 2.456 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.333 2.878 3.401 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.942 6.285 3.303 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -6.986 3.962 5.179 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.597 7.370 5.080 1.00 0.00 H new ATOM 0 HZ PHE B 25 -7.618 6.208 6.018 1.00 0.00 H new ATOM 679 N TYR B 26 -7.503 4.280 0.102 1.00 0.00 N ATOM 680 CA TYR B 26 -6.233 5.070 0.060 1.00 0.00 C ATOM 681 C TYR B 26 -6.529 6.566 0.180 1.00 0.00 C ATOM 682 O TYR B 26 -7.153 7.164 -0.675 1.00 0.00 O ATOM 683 CB TYR B 26 -5.493 4.804 -1.255 1.00 0.00 C ATOM 684 CG TYR B 26 -4.017 5.044 -1.046 1.00 0.00 C ATOM 685 CD1 TYR B 26 -3.581 6.231 -0.448 1.00 0.00 C ATOM 686 CD2 TYR B 26 -3.087 4.076 -1.439 1.00 0.00 C ATOM 687 CE1 TYR B 26 -2.217 6.452 -0.241 1.00 0.00 C ATOM 688 CE2 TYR B 26 -1.721 4.295 -1.231 1.00 0.00 C ATOM 689 CZ TYR B 26 -1.285 5.483 -0.632 1.00 0.00 C ATOM 690 OH TYR B 26 0.062 5.699 -0.426 1.00 0.00 O ATOM 0 H TYR B 26 -7.493 3.424 -0.453 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.609 4.762 0.899 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.665 3.779 -1.583 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.873 5.458 -2.040 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.300 6.978 -0.146 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.423 3.160 -1.903 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -1.882 7.369 0.220 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.002 3.547 -1.533 1.00 0.00 H new ATOM 0 HH TYR B 26 0.185 6.264 0.365 1.00 0.00 H new