USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 227 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 ARG N :NH3+ 130:sc=-0.00218 (180deg=-0.483) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0384 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 165:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.042 X(o=-0.042,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.183 X(o=-0.18,f=0) USER MOD Single : A 19 ASN : amide:sc= -0.0964 K(o=-0.096,f=-1.8!) USER MOD Single : A 21 THR OG1 : rot 88:sc= 0.93 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -18.675 -4.007 -4.879 1.00 0.00 N ATOM 2 CA ARG A 1 -17.566 -3.077 -4.500 1.00 0.00 C ATOM 3 C ARG A 1 -18.095 -1.944 -3.607 1.00 0.00 C ATOM 4 O ARG A 1 -19.229 -1.520 -3.734 1.00 0.00 O ATOM 5 CB ARG A 1 -17.018 -2.525 -5.827 1.00 0.00 C ATOM 6 CG ARG A 1 -18.034 -1.573 -6.475 1.00 0.00 C ATOM 7 CD ARG A 1 -17.560 -0.124 -6.306 1.00 0.00 C ATOM 8 NE ARG A 1 -18.808 0.693 -6.301 1.00 0.00 N ATOM 9 CZ ARG A 1 -19.083 1.477 -7.309 1.00 0.00 C ATOM 10 NH1 ARG A 1 -18.506 2.647 -7.402 1.00 0.00 N ATOM 11 NH2 ARG A 1 -19.931 1.089 -8.225 1.00 0.00 N ATOM 0 H1 ARG A 1 -18.666 -4.157 -5.908 1.00 0.00 H new ATOM 0 H2 ARG A 1 -18.545 -4.918 -4.395 1.00 0.00 H new ATOM 0 H3 ARG A 1 -19.587 -3.593 -4.598 1.00 0.00 H new ATOM 0 HA ARG A 1 -16.788 -3.584 -3.929 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -16.080 -1.999 -5.649 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -16.798 -3.348 -6.507 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -18.145 -1.809 -7.533 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -19.014 -1.702 -6.015 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -17.002 0.003 -5.378 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -16.898 0.172 -7.120 1.00 0.00 H new ATOM 0 HE ARG A 1 -19.448 0.639 -5.509 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -17.842 2.946 -6.688 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -18.720 3.260 -8.189 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -20.377 0.175 -8.152 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -20.146 1.701 -9.012 1.00 0.00 H new ATOM 24 N SER A 2 -17.279 -1.455 -2.705 1.00 0.00 N ATOM 25 CA SER A 2 -17.727 -0.350 -1.801 1.00 0.00 C ATOM 26 C SER A 2 -16.546 0.565 -1.441 1.00 0.00 C ATOM 27 O SER A 2 -15.413 0.303 -1.803 1.00 0.00 O ATOM 28 CB SER A 2 -18.262 -1.055 -0.551 1.00 0.00 C ATOM 29 OG SER A 2 -18.892 -0.101 0.294 1.00 0.00 O ATOM 0 H SER A 2 -16.322 -1.774 -2.556 1.00 0.00 H new ATOM 0 HA SER A 2 -18.481 0.283 -2.269 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.972 -1.832 -0.834 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.447 -1.546 -0.020 1.00 0.00 H new ATOM 0 HG SER A 2 -19.237 -0.550 1.094 1.00 0.00 H new ATOM 35 N ALA A 3 -16.811 1.634 -0.728 1.00 0.00 N ATOM 36 CA ALA A 3 -15.716 2.578 -0.331 1.00 0.00 C ATOM 37 C ALA A 3 -14.711 1.880 0.596 1.00 0.00 C ATOM 38 O ALA A 3 -13.533 2.185 0.586 1.00 0.00 O ATOM 39 CB ALA A 3 -16.419 3.719 0.408 1.00 0.00 C ATOM 0 H ALA A 3 -17.742 1.895 -0.402 1.00 0.00 H new ATOM 0 HA ALA A 3 -15.154 2.934 -1.194 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -15.681 4.453 0.731 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -17.137 4.196 -0.259 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -16.941 3.322 1.279 1.00 0.00 H new ATOM 45 N LEU A 4 -15.165 0.941 1.393 1.00 0.00 N ATOM 46 CA LEU A 4 -14.233 0.219 2.316 1.00 0.00 C ATOM 47 C LEU A 4 -13.365 -0.770 1.526 1.00 0.00 C ATOM 48 O LEU A 4 -12.218 -1.003 1.859 1.00 0.00 O ATOM 49 CB LEU A 4 -15.138 -0.529 3.305 1.00 0.00 C ATOM 50 CG LEU A 4 -15.273 0.267 4.611 1.00 0.00 C ATOM 51 CD1 LEU A 4 -13.903 0.402 5.281 1.00 0.00 C ATOM 52 CD2 LEU A 4 -15.835 1.662 4.314 1.00 0.00 C ATOM 0 H LEU A 4 -16.140 0.644 1.444 1.00 0.00 H new ATOM 0 HA LEU A 4 -13.554 0.901 2.827 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -16.122 -0.684 2.862 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -14.723 -1.515 3.514 1.00 0.00 H new ATOM 0 HG LEU A 4 -15.952 -0.262 5.280 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -14.005 0.968 6.207 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -13.507 -0.589 5.503 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -13.220 0.924 4.611 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -15.929 2.222 5.244 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -15.161 2.190 3.639 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -16.815 1.567 3.847 1.00 0.00 H new ATOM 64 N VAL A 5 -13.908 -1.349 0.484 1.00 0.00 N ATOM 65 CA VAL A 5 -13.126 -2.326 -0.338 1.00 0.00 C ATOM 66 C VAL A 5 -11.957 -1.617 -1.038 1.00 0.00 C ATOM 67 O VAL A 5 -10.828 -2.062 -0.973 1.00 0.00 O ATOM 68 CB VAL A 5 -14.121 -2.879 -1.370 1.00 0.00 C ATOM 69 CG1 VAL A 5 -13.391 -3.804 -2.350 1.00 0.00 C ATOM 70 CG2 VAL A 5 -15.218 -3.675 -0.654 1.00 0.00 C ATOM 0 H VAL A 5 -14.863 -1.187 0.165 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.695 -3.121 0.271 1.00 0.00 H new ATOM 0 HB VAL A 5 -14.566 -2.047 -1.915 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -14.101 -4.194 -3.080 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -12.610 -3.245 -2.866 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -12.942 -4.633 -1.802 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -15.922 -4.066 -1.388 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -14.768 -4.503 -0.106 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -15.745 -3.023 0.043 1.00 0.00 H new ATOM 80 N ASN A 6 -12.224 -0.516 -1.702 1.00 0.00 N ATOM 81 CA ASN A 6 -11.126 0.227 -2.405 1.00 0.00 C ATOM 82 C ASN A 6 -10.089 0.733 -1.395 1.00 0.00 C ATOM 83 O ASN A 6 -8.906 0.729 -1.669 1.00 0.00 O ATOM 84 CB ASN A 6 -11.808 1.403 -3.112 1.00 0.00 C ATOM 85 CG ASN A 6 -11.211 1.574 -4.514 1.00 0.00 C ATOM 86 OD1 ASN A 6 -10.015 1.743 -4.663 1.00 0.00 O ATOM 87 ND2 ASN A 6 -11.998 1.540 -5.554 1.00 0.00 N ATOM 0 H ASN A 6 -13.151 -0.100 -1.788 1.00 0.00 H new ATOM 0 HA ASN A 6 -10.595 -0.412 -3.111 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.881 1.226 -3.181 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.672 2.317 -2.534 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.611 1.655 -6.491 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -13.001 1.398 -5.430 1.00 0.00 H new ATOM 94 N SER A 7 -10.519 1.158 -0.225 1.00 0.00 N ATOM 95 CA SER A 7 -9.542 1.650 0.800 1.00 0.00 C ATOM 96 C SER A 7 -8.537 0.537 1.130 1.00 0.00 C ATOM 97 O SER A 7 -7.342 0.757 1.165 1.00 0.00 O ATOM 98 CB SER A 7 -10.382 2.001 2.031 1.00 0.00 C ATOM 99 OG SER A 7 -9.620 2.828 2.903 1.00 0.00 O ATOM 0 H SER A 7 -11.498 1.184 0.061 1.00 0.00 H new ATOM 0 HA SER A 7 -8.972 2.510 0.450 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.294 2.516 1.728 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.687 1.091 2.549 1.00 0.00 H new ATOM 0 HG SER A 7 -10.157 3.055 3.691 1.00 0.00 H new ATOM 105 N TYR A 8 -9.021 -0.661 1.351 1.00 0.00 N ATOM 106 CA TYR A 8 -8.105 -1.802 1.655 1.00 0.00 C ATOM 107 C TYR A 8 -7.269 -2.127 0.410 1.00 0.00 C ATOM 108 O TYR A 8 -6.075 -2.342 0.491 1.00 0.00 O ATOM 109 CB TYR A 8 -9.037 -2.969 2.019 1.00 0.00 C ATOM 110 CG TYR A 8 -8.297 -4.286 1.911 1.00 0.00 C ATOM 111 CD1 TYR A 8 -7.258 -4.584 2.799 1.00 0.00 C ATOM 112 CD2 TYR A 8 -8.655 -5.209 0.919 1.00 0.00 C ATOM 113 CE1 TYR A 8 -6.577 -5.802 2.699 1.00 0.00 C ATOM 114 CE2 TYR A 8 -7.974 -6.427 0.819 1.00 0.00 C ATOM 115 CZ TYR A 8 -6.936 -6.724 1.709 1.00 0.00 C ATOM 116 OH TYR A 8 -6.265 -7.926 1.609 1.00 0.00 O ATOM 0 H TYR A 8 -10.013 -0.897 1.334 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.405 -1.587 2.462 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.415 -2.839 3.033 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.901 -2.974 1.355 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.981 -3.873 3.563 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.456 -4.980 0.232 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.775 -6.031 3.385 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.250 -7.138 0.055 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.778 -8.541 1.043 1.00 0.00 H new ATOM 126 N LEU A 9 -7.898 -2.156 -0.742 1.00 0.00 N ATOM 127 CA LEU A 9 -7.160 -2.458 -2.007 1.00 0.00 C ATOM 128 C LEU A 9 -6.071 -1.406 -2.250 1.00 0.00 C ATOM 129 O LEU A 9 -4.948 -1.733 -2.586 1.00 0.00 O ATOM 130 CB LEU A 9 -8.222 -2.407 -3.115 1.00 0.00 C ATOM 131 CG LEU A 9 -8.558 -3.828 -3.587 1.00 0.00 C ATOM 132 CD1 LEU A 9 -7.294 -4.514 -4.114 1.00 0.00 C ATOM 133 CD2 LEU A 9 -9.130 -4.639 -2.419 1.00 0.00 C ATOM 0 H LEU A 9 -8.896 -1.982 -0.859 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.661 -3.426 -1.971 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.122 -1.916 -2.745 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.857 -1.814 -3.953 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.297 -3.772 -4.386 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.539 -5.522 -4.447 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.892 -3.943 -4.951 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.550 -4.566 -3.319 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.367 -5.647 -2.758 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.394 -4.690 -1.616 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -10.036 -4.157 -2.051 1.00 0.00 H new ATOM 145 N TRP A 10 -6.397 -0.147 -2.071 1.00 0.00 N ATOM 146 CA TRP A 10 -5.385 0.934 -2.278 1.00 0.00 C ATOM 147 C TRP A 10 -4.212 0.752 -1.303 1.00 0.00 C ATOM 148 O TRP A 10 -3.066 0.932 -1.666 1.00 0.00 O ATOM 149 CB TRP A 10 -6.136 2.246 -2.000 1.00 0.00 C ATOM 150 CG TRP A 10 -5.161 3.335 -1.675 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.365 3.962 -2.574 1.00 0.00 C ATOM 152 CD2 TRP A 10 -4.859 3.927 -0.380 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.596 4.901 -1.910 1.00 0.00 N ATOM 154 CE2 TRP A 10 -3.866 4.918 -0.557 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.348 3.703 0.919 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.374 5.660 0.518 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -4.856 4.447 2.003 1.00 0.00 C ATOM 158 CH2 TRP A 10 -3.871 5.424 1.802 1.00 0.00 C ATOM 0 H TRP A 10 -7.322 0.177 -1.790 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.962 0.921 -3.282 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.730 2.526 -2.870 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.830 2.109 -1.171 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.336 3.762 -3.635 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.913 5.507 -2.365 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.108 2.953 1.084 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.615 6.411 0.358 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.238 4.266 2.997 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.497 5.994 2.639 1.00 0.00 H new ATOM 169 N GLN A 11 -4.492 0.395 -0.071 1.00 0.00 N ATOM 170 CA GLN A 11 -3.392 0.197 0.926 1.00 0.00 C ATOM 171 C GLN A 11 -2.395 -0.848 0.412 1.00 0.00 C ATOM 172 O GLN A 11 -1.199 -0.652 0.480 1.00 0.00 O ATOM 173 CB GLN A 11 -4.080 -0.300 2.201 1.00 0.00 C ATOM 174 CG GLN A 11 -4.710 0.882 2.944 1.00 0.00 C ATOM 175 CD GLN A 11 -4.030 1.056 4.305 1.00 0.00 C ATOM 176 OE1 GLN A 11 -3.465 2.095 4.583 1.00 0.00 O ATOM 177 NE2 GLN A 11 -4.061 0.080 5.170 1.00 0.00 N ATOM 0 H GLN A 11 -5.433 0.233 0.286 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.832 1.115 1.103 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.846 -1.034 1.950 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.357 -0.802 2.844 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.604 1.793 2.355 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.778 0.712 3.079 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.535 -0.793 4.937 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.611 0.190 6.079 1.00 0.00 H new ATOM 186 N ARG A 12 -2.887 -1.952 -0.106 1.00 0.00 N ATOM 187 CA ARG A 12 -1.977 -3.020 -0.637 1.00 0.00 C ATOM 188 C ARG A 12 -1.009 -2.432 -1.673 1.00 0.00 C ATOM 189 O ARG A 12 0.164 -2.754 -1.688 1.00 0.00 O ATOM 190 CB ARG A 12 -2.904 -4.040 -1.302 1.00 0.00 C ATOM 191 CG ARG A 12 -3.682 -4.808 -0.230 1.00 0.00 C ATOM 192 CD ARG A 12 -5.032 -5.253 -0.800 1.00 0.00 C ATOM 193 NE ARG A 12 -4.722 -6.434 -1.655 1.00 0.00 N ATOM 194 CZ ARG A 12 -4.941 -7.643 -1.210 1.00 0.00 C ATOM 195 NH1 ARG A 12 -4.077 -8.210 -0.409 1.00 0.00 N ATOM 196 NH2 ARG A 12 -6.023 -8.284 -1.568 1.00 0.00 N ATOM 0 H ARG A 12 -3.883 -2.159 -0.184 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.370 -3.467 0.151 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.596 -3.532 -1.974 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.322 -4.733 -1.909 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.110 -5.676 0.098 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.835 -4.177 0.646 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.729 -5.515 -0.004 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.496 -4.456 -1.381 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.338 -6.298 -2.590 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.233 -7.709 -0.132 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.247 -9.154 -0.061 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.695 -7.840 -2.194 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.195 -9.228 -1.221 1.00 0.00 H new ATOM 210 N TRP A 13 -1.501 -1.572 -2.534 1.00 0.00 N ATOM 211 CA TRP A 13 -0.627 -0.946 -3.577 1.00 0.00 C ATOM 212 C TRP A 13 0.584 -0.281 -2.917 1.00 0.00 C ATOM 213 O TRP A 13 1.721 -0.626 -3.184 1.00 0.00 O ATOM 214 CB TRP A 13 -1.509 0.117 -4.244 1.00 0.00 C ATOM 215 CG TRP A 13 -1.364 0.068 -5.734 1.00 0.00 C ATOM 216 CD1 TRP A 13 -2.307 0.489 -6.600 1.00 0.00 C ATOM 217 CD2 TRP A 13 -0.244 -0.402 -6.544 1.00 0.00 C ATOM 218 NE1 TRP A 13 -1.848 0.303 -7.892 1.00 0.00 N ATOM 219 CE2 TRP A 13 -0.581 -0.244 -7.910 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.015 -0.947 -6.234 1.00 0.00 C ATOM 221 CZ2 TRP A 13 0.298 -0.613 -8.929 1.00 0.00 C ATOM 222 CZ3 TRP A 13 1.902 -1.319 -7.256 1.00 0.00 C ATOM 223 CH2 TRP A 13 1.544 -1.152 -8.601 1.00 0.00 C ATOM 0 H TRP A 13 -2.477 -1.275 -2.559 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.248 -1.677 -4.291 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.552 -0.044 -3.970 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.233 1.106 -3.879 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.266 0.905 -6.329 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.381 0.541 -8.729 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.301 -1.080 -5.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 0.017 -0.483 -9.964 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 2.866 -1.736 -7.005 1.00 0.00 H new ATOM 0 HH2 TRP A 13 2.231 -1.440 -9.383 1.00 0.00 H new ATOM 234 N GLU A 14 0.342 0.672 -2.056 1.00 0.00 N ATOM 235 CA GLU A 14 1.465 1.374 -1.369 1.00 0.00 C ATOM 236 C GLU A 14 2.176 0.427 -0.395 1.00 0.00 C ATOM 237 O GLU A 14 3.368 0.537 -0.186 1.00 0.00 O ATOM 238 CB GLU A 14 0.805 2.535 -0.629 1.00 0.00 C ATOM 239 CG GLU A 14 0.176 3.488 -1.653 1.00 0.00 C ATOM 240 CD GLU A 14 0.322 4.935 -1.172 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.446 5.364 -0.963 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.694 5.591 -1.023 1.00 0.00 O ATOM 0 H GLU A 14 -0.590 0.996 -1.798 1.00 0.00 H new ATOM 0 HA GLU A 14 2.228 1.721 -2.066 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.043 2.161 0.055 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.542 3.064 -0.026 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.660 3.366 -2.622 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.878 3.245 -1.790 1.00 0.00 H new ATOM 249 N ASN A 15 1.461 -0.511 0.187 1.00 0.00 N ATOM 250 CA ASN A 15 2.109 -1.475 1.134 1.00 0.00 C ATOM 251 C ASN A 15 3.320 -2.124 0.457 1.00 0.00 C ATOM 252 O ASN A 15 4.376 -2.241 1.047 1.00 0.00 O ATOM 253 CB ASN A 15 1.044 -2.530 1.453 1.00 0.00 C ATOM 254 CG ASN A 15 1.220 -3.027 2.892 1.00 0.00 C ATOM 255 OD1 ASN A 15 0.268 -3.094 3.642 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.404 -3.383 3.314 1.00 0.00 N ATOM 0 H ASN A 15 0.460 -0.649 0.047 1.00 0.00 H new ATOM 0 HA ASN A 15 2.462 -0.984 2.041 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.048 -2.105 1.324 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.127 -3.365 0.757 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.526 -3.716 4.270 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.207 -3.328 2.687 1.00 0.00 H new ATOM 263 N TRP A 16 3.176 -2.525 -0.786 1.00 0.00 N ATOM 264 CA TRP A 16 4.326 -3.145 -1.513 1.00 0.00 C ATOM 265 C TRP A 16 5.396 -2.075 -1.766 1.00 0.00 C ATOM 266 O TRP A 16 6.568 -2.288 -1.520 1.00 0.00 O ATOM 267 CB TRP A 16 3.742 -3.662 -2.840 1.00 0.00 C ATOM 268 CG TRP A 16 4.835 -3.779 -3.860 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.686 -4.823 -3.970 1.00 0.00 C ATOM 270 CD2 TRP A 16 5.213 -2.830 -4.899 1.00 0.00 C ATOM 271 NE1 TRP A 16 6.564 -4.576 -5.011 1.00 0.00 N ATOM 272 CE2 TRP A 16 6.311 -3.361 -5.616 1.00 0.00 C ATOM 273 CE3 TRP A 16 4.715 -1.573 -5.287 1.00 0.00 C ATOM 274 CZ2 TRP A 16 6.895 -2.671 -6.678 1.00 0.00 C ATOM 275 CZ3 TRP A 16 5.299 -0.874 -6.357 1.00 0.00 C ATOM 276 CH2 TRP A 16 6.388 -1.422 -7.050 1.00 0.00 C ATOM 0 H TRP A 16 2.313 -2.449 -1.325 1.00 0.00 H new ATOM 0 HA TRP A 16 4.795 -3.952 -0.951 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.268 -4.632 -2.687 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.968 -2.982 -3.198 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.682 -5.706 -3.348 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.307 -5.214 -5.296 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.878 -1.142 -4.759 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.733 -3.098 -7.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.907 0.090 -6.647 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.835 -0.880 -7.870 1.00 0.00 H new ATOM 287 N PHE A 17 4.988 -0.923 -2.249 1.00 0.00 N ATOM 288 CA PHE A 17 5.965 0.175 -2.514 1.00 0.00 C ATOM 289 C PHE A 17 6.721 0.514 -1.227 1.00 0.00 C ATOM 290 O PHE A 17 7.933 0.531 -1.199 1.00 0.00 O ATOM 291 CB PHE A 17 5.115 1.362 -2.977 1.00 0.00 C ATOM 292 CG PHE A 17 6.017 2.505 -3.382 1.00 0.00 C ATOM 293 CD1 PHE A 17 6.756 2.428 -4.568 1.00 0.00 C ATOM 294 CD2 PHE A 17 6.114 3.641 -2.569 1.00 0.00 C ATOM 295 CE1 PHE A 17 7.591 3.486 -4.942 1.00 0.00 C ATOM 296 CE2 PHE A 17 6.949 4.700 -2.944 1.00 0.00 C ATOM 297 CZ PHE A 17 7.688 4.623 -4.130 1.00 0.00 C ATOM 0 H PHE A 17 4.018 -0.699 -2.470 1.00 0.00 H new ATOM 0 HA PHE A 17 6.711 -0.097 -3.261 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.487 1.066 -3.817 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.448 1.679 -2.176 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.682 1.551 -5.195 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.545 3.700 -1.653 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.161 3.426 -5.857 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.023 5.577 -2.318 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.333 5.440 -4.419 1.00 0.00 H new ATOM 307 N TRP A 18 6.012 0.769 -0.157 1.00 0.00 N ATOM 308 CA TRP A 18 6.689 1.095 1.136 1.00 0.00 C ATOM 309 C TRP A 18 7.522 -0.102 1.613 1.00 0.00 C ATOM 310 O TRP A 18 8.564 0.066 2.214 1.00 0.00 O ATOM 311 CB TRP A 18 5.560 1.401 2.126 1.00 0.00 C ATOM 312 CG TRP A 18 4.838 2.647 1.706 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.499 2.821 1.772 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.384 3.885 1.157 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.187 4.082 1.300 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.314 4.777 0.909 1.00 0.00 C ATOM 317 CE3 TRP A 18 6.688 4.318 0.853 1.00 0.00 C ATOM 318 CZ2 TRP A 18 4.529 6.050 0.380 1.00 0.00 C ATOM 319 CZ3 TRP A 18 6.909 5.599 0.322 1.00 0.00 C ATOM 320 CH2 TRP A 18 5.831 6.462 0.085 1.00 0.00 C ATOM 0 H TRP A 18 4.993 0.766 -0.122 1.00 0.00 H new ATOM 0 HA TRP A 18 7.372 1.939 1.038 1.00 0.00 H new ATOM 0 HB2 TRP A 18 4.864 0.563 2.168 1.00 0.00 H new ATOM 0 HB3 TRP A 18 5.968 1.527 3.129 1.00 0.00 H new ATOM 0 HD1 TRP A 18 2.789 2.093 2.135 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.239 4.454 1.247 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.526 3.660 1.030 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.695 6.712 0.200 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.915 5.921 0.095 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.006 7.445 -0.326 1.00 0.00 H new ATOM 331 N ASN A 19 7.075 -1.306 1.340 1.00 0.00 N ATOM 332 CA ASN A 19 7.848 -2.514 1.771 1.00 0.00 C ATOM 333 C ASN A 19 9.212 -2.567 1.063 1.00 0.00 C ATOM 334 O ASN A 19 10.213 -2.894 1.668 1.00 0.00 O ATOM 335 CB ASN A 19 6.985 -3.720 1.369 1.00 0.00 C ATOM 336 CG ASN A 19 6.162 -4.199 2.573 1.00 0.00 C ATOM 337 OD1 ASN A 19 6.044 -3.504 3.565 1.00 0.00 O ATOM 338 ND2 ASN A 19 5.581 -5.368 2.529 1.00 0.00 N ATOM 0 H ASN A 19 6.209 -1.503 0.838 1.00 0.00 H new ATOM 0 HA ASN A 19 8.050 -2.501 2.842 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.321 -3.446 0.550 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.620 -4.528 1.007 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.031 -5.695 3.324 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.677 -5.954 1.700 1.00 0.00 H new ATOM 345 N VAL A 20 9.260 -2.246 -0.210 1.00 0.00 N ATOM 346 CA VAL A 20 10.569 -2.281 -0.945 1.00 0.00 C ATOM 347 C VAL A 20 11.246 -0.897 -0.944 1.00 0.00 C ATOM 348 O VAL A 20 12.436 -0.792 -1.173 1.00 0.00 O ATOM 349 CB VAL A 20 10.243 -2.727 -2.383 1.00 0.00 C ATOM 350 CG1 VAL A 20 9.649 -4.138 -2.365 1.00 0.00 C ATOM 351 CG2 VAL A 20 9.241 -1.763 -3.032 1.00 0.00 C ATOM 0 H VAL A 20 8.455 -1.963 -0.770 1.00 0.00 H new ATOM 0 HA VAL A 20 11.267 -2.966 -0.464 1.00 0.00 H new ATOM 0 HB VAL A 20 11.165 -2.723 -2.964 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.420 -4.449 -3.384 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.368 -4.830 -1.927 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.735 -4.141 -1.771 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.023 -2.094 -4.047 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.320 -1.749 -2.449 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.667 -0.760 -3.061 1.00 0.00 H new ATOM 361 N THR A 21 10.511 0.160 -0.687 1.00 0.00 N ATOM 362 CA THR A 21 11.132 1.524 -0.672 1.00 0.00 C ATOM 363 C THR A 21 11.590 1.873 0.746 1.00 0.00 C ATOM 364 O THR A 21 12.734 2.220 0.969 1.00 0.00 O ATOM 365 CB THR A 21 10.031 2.484 -1.146 1.00 0.00 C ATOM 366 OG1 THR A 21 9.651 2.147 -2.473 1.00 0.00 O ATOM 367 CG2 THR A 21 10.550 3.923 -1.117 1.00 0.00 C ATOM 0 H THR A 21 9.511 0.137 -0.488 1.00 0.00 H new ATOM 0 HA THR A 21 12.011 1.584 -1.314 1.00 0.00 H new ATOM 0 HB THR A 21 9.170 2.399 -0.484 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.946 1.466 -2.449 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.765 4.600 -1.454 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.842 4.184 -0.100 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.413 4.012 -1.776 1.00 0.00 H new ATOM 375 N LEU A 22 10.707 1.774 1.705 1.00 0.00 N ATOM 376 CA LEU A 22 11.086 2.089 3.117 1.00 0.00 C ATOM 377 C LEU A 22 11.747 0.873 3.782 1.00 0.00 C ATOM 378 O LEU A 22 12.386 0.998 4.808 1.00 0.00 O ATOM 379 CB LEU A 22 9.773 2.437 3.829 1.00 0.00 C ATOM 380 CG LEU A 22 9.179 3.719 3.237 1.00 0.00 C ATOM 381 CD1 LEU A 22 7.749 3.899 3.750 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.026 4.923 3.663 1.00 0.00 C ATOM 0 H LEU A 22 9.737 1.488 1.572 1.00 0.00 H new ATOM 0 HA LEU A 22 11.803 2.908 3.166 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.064 1.616 3.724 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.952 2.569 4.896 1.00 0.00 H new ATOM 0 HG LEU A 22 9.173 3.647 2.149 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.324 4.811 3.330 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.144 3.044 3.448 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.759 3.971 4.838 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.602 5.834 3.241 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.033 4.996 4.751 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.046 4.796 3.301 1.00 0.00 H new ATOM 394 N ARG A 23 11.593 -0.299 3.202 1.00 0.00 N ATOM 395 CA ARG A 23 12.203 -1.541 3.784 1.00 0.00 C ATOM 396 C ARG A 23 11.848 -1.679 5.278 1.00 0.00 C ATOM 397 O ARG A 23 12.724 -1.710 6.122 1.00 0.00 O ATOM 398 CB ARG A 23 13.716 -1.378 3.589 1.00 0.00 C ATOM 399 CG ARG A 23 14.095 -1.750 2.152 1.00 0.00 C ATOM 400 CD ARG A 23 15.109 -0.736 1.608 1.00 0.00 C ATOM 401 NE ARG A 23 16.118 -1.549 0.867 1.00 0.00 N ATOM 402 CZ ARG A 23 17.284 -1.796 1.405 1.00 0.00 C ATOM 403 NH1 ARG A 23 18.242 -0.909 1.322 1.00 0.00 N ATOM 404 NH2 ARG A 23 17.492 -2.930 2.021 1.00 0.00 N ATOM 0 H ARG A 23 11.065 -0.448 2.342 1.00 0.00 H new ATOM 0 HA ARG A 23 11.830 -2.443 3.299 1.00 0.00 H new ATOM 0 HB2 ARG A 23 14.011 -0.350 3.798 1.00 0.00 H new ATOM 0 HB3 ARG A 23 14.254 -2.013 4.293 1.00 0.00 H new ATOM 0 HG2 ARG A 23 14.519 -2.754 2.125 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.205 -1.763 1.522 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.628 -0.012 0.951 1.00 0.00 H new ATOM 0 HD3 ARG A 23 15.575 -0.172 2.417 1.00 0.00 H new ATOM 0 HE ARG A 23 15.898 -1.912 -0.060 1.00 0.00 H new ATOM 0 HH11 ARG A 23 18.079 -0.026 0.838 1.00 0.00 H new ATOM 0 HH12 ARG A 23 19.152 -1.100 1.741 1.00 0.00 H new ATOM 0 HH21 ARG A 23 16.745 -3.622 2.082 1.00 0.00 H new ATOM 0 HH22 ARG A 23 18.401 -3.123 2.441 1.00 0.00 H new ATOM 418 N PRO A 24 10.568 -1.762 5.557 1.00 0.00 N ATOM 419 CA PRO A 24 10.104 -1.904 6.963 1.00 0.00 C ATOM 420 C PRO A 24 10.392 -3.317 7.485 1.00 0.00 C ATOM 421 O PRO A 24 10.498 -4.261 6.724 1.00 0.00 O ATOM 422 CB PRO A 24 8.601 -1.654 6.872 1.00 0.00 C ATOM 423 CG PRO A 24 8.234 -2.003 5.466 1.00 0.00 C ATOM 424 CD PRO A 24 9.445 -1.733 4.612 1.00 0.00 C ATOM 0 HA PRO A 24 10.605 -1.221 7.649 1.00 0.00 H new ATOM 0 HB2 PRO A 24 8.055 -2.270 7.587 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.360 -0.615 7.096 1.00 0.00 H new ATOM 0 HG2 PRO A 24 7.937 -3.049 5.394 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.385 -1.407 5.130 1.00 0.00 H new ATOM 0 HD2 PRO A 24 9.560 -2.488 3.834 1.00 0.00 H new ATOM 0 HD3 PRO A 24 9.371 -0.768 4.111 1.00 0.00 H new ATOM 432 N GLU A 25 10.512 -3.464 8.780 1.00 0.00 N ATOM 433 CA GLU A 25 10.789 -4.813 9.366 1.00 0.00 C ATOM 434 C GLU A 25 9.473 -5.543 9.665 1.00 0.00 C ATOM 435 O GLU A 25 8.463 -4.927 9.955 1.00 0.00 O ATOM 436 CB GLU A 25 11.557 -4.536 10.663 1.00 0.00 C ATOM 437 CG GLU A 25 12.596 -5.639 10.891 1.00 0.00 C ATOM 438 CD GLU A 25 14.002 -5.075 10.665 1.00 0.00 C ATOM 439 OE1 GLU A 25 14.432 -5.047 9.523 1.00 0.00 O ATOM 440 OE2 GLU A 25 14.624 -4.681 11.637 1.00 0.00 O ATOM 0 H GLU A 25 10.430 -2.707 9.459 1.00 0.00 H new ATOM 0 HA GLU A 25 11.356 -5.448 8.686 1.00 0.00 H new ATOM 0 HB2 GLU A 25 12.049 -3.565 10.606 1.00 0.00 H new ATOM 0 HB3 GLU A 25 10.866 -4.494 11.505 1.00 0.00 H new ATOM 0 HG2 GLU A 25 12.509 -6.031 11.904 1.00 0.00 H new ATOM 0 HG3 GLU A 25 12.413 -6.471 10.211 1.00 0.00 H new ATOM 447 N ARG A 26 9.482 -6.852 9.596 1.00 0.00 N ATOM 448 CA ARG A 26 8.235 -7.635 9.875 1.00 0.00 C ATOM 449 C ARG A 26 8.577 -9.060 10.349 1.00 0.00 C ATOM 450 O ARG A 26 9.754 -9.368 10.473 1.00 0.00 O ATOM 451 CB ARG A 26 7.476 -7.671 8.541 1.00 0.00 C ATOM 452 CG ARG A 26 8.328 -8.356 7.466 1.00 0.00 C ATOM 453 CD ARG A 26 7.420 -8.897 6.357 1.00 0.00 C ATOM 454 NE ARG A 26 7.082 -10.288 6.777 1.00 0.00 N ATOM 455 CZ ARG A 26 5.911 -10.549 7.292 1.00 0.00 C ATOM 456 NH1 ARG A 26 4.883 -10.752 6.509 1.00 0.00 N ATOM 457 NH2 ARG A 26 5.768 -10.607 8.591 1.00 0.00 N ATOM 458 OXT ARG A 26 7.650 -9.820 10.582 1.00 0.00 O ATOM 0 H ARG A 26 10.300 -7.414 9.358 1.00 0.00 H new ATOM 0 HA ARG A 26 7.641 -7.182 10.669 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.534 -8.206 8.664 1.00 0.00 H new ATOM 0 HB3 ARG A 26 7.228 -6.657 8.228 1.00 0.00 H new ATOM 0 HG2 ARG A 26 9.045 -7.648 7.050 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.904 -9.169 7.908 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.522 -8.288 6.250 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.928 -8.889 5.392 1.00 0.00 H new ATOM 0 HE ARG A 26 7.766 -11.036 6.662 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.996 -10.706 5.496 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.968 -10.956 6.911 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.571 -10.448 9.200 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.854 -10.811 8.995 1.00 0.00 H new TER 472 ARG A 26