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+ 157:sc= 0 (180deg=-0.527) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.0724 X(o=-0.072,f=0) USER MOD Single : A 7 SER OG : rot 81:sc= 0.206 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.0527 X(o=-0.053,f=-0.045) USER MOD Single : A 15 ASN : amide:sc= -0.0184 X(o=-0.018,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 85:sc= 0.867 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -18.300 -2.509 -7.526 1.00 0.00 N ATOM 2 CA ARG A 1 -19.164 -1.297 -7.362 1.00 0.00 C ATOM 3 C ARG A 1 -19.236 -0.874 -5.884 1.00 0.00 C ATOM 4 O ARG A 1 -20.271 -0.450 -5.401 1.00 0.00 O ATOM 5 CB ARG A 1 -20.552 -1.710 -7.878 1.00 0.00 C ATOM 6 CG ARG A 1 -21.054 -2.943 -7.115 1.00 0.00 C ATOM 7 CD ARG A 1 -22.584 -2.976 -7.139 1.00 0.00 C ATOM 8 NE ARG A 1 -22.974 -3.757 -5.929 1.00 0.00 N ATOM 9 CZ ARG A 1 -24.161 -3.599 -5.404 1.00 0.00 C ATOM 10 NH1 ARG A 1 -24.389 -2.591 -4.604 1.00 0.00 N ATOM 11 NH2 ARG A 1 -25.116 -4.448 -5.682 1.00 0.00 N ATOM 0 H1 ARG A 1 -18.558 -3.003 -8.404 1.00 0.00 H new ATOM 0 H2 ARG A 1 -17.302 -2.220 -7.572 1.00 0.00 H new ATOM 0 H3 ARG A 1 -18.439 -3.147 -6.716 1.00 0.00 H new ATOM 0 HA ARG A 1 -18.767 -0.442 -7.910 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -21.254 -0.886 -7.754 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -20.502 -1.929 -8.945 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -20.654 -3.850 -7.567 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -20.697 -2.916 -6.085 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -23.001 -1.969 -7.110 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -22.954 -3.448 -8.049 1.00 0.00 H new ATOM 0 HE ARG A 1 -22.315 -4.414 -5.512 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -23.642 -1.930 -4.391 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -25.314 -2.465 -4.193 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -24.935 -5.233 -6.308 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -26.042 -4.326 -5.273 1.00 0.00 H new ATOM 24 N SER A 2 -18.146 -0.981 -5.162 1.00 0.00 N ATOM 25 CA SER A 2 -18.152 -0.583 -3.722 1.00 0.00 C ATOM 26 C SER A 2 -16.987 0.367 -3.424 1.00 0.00 C ATOM 27 O SER A 2 -16.064 0.499 -4.209 1.00 0.00 O ATOM 28 CB SER A 2 -17.992 -1.892 -2.947 1.00 0.00 C ATOM 29 OG SER A 2 -18.469 -1.713 -1.620 1.00 0.00 O ATOM 0 H SER A 2 -17.252 -1.328 -5.510 1.00 0.00 H new ATOM 0 HA SER A 2 -19.065 -0.055 -3.446 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.546 -2.690 -3.440 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.945 -2.193 -2.932 1.00 0.00 H new ATOM 0 HG SER A 2 -18.370 -2.550 -1.121 1.00 0.00 H new ATOM 35 N ALA A 3 -17.025 1.029 -2.295 1.00 0.00 N ATOM 36 CA ALA A 3 -15.924 1.976 -1.935 1.00 0.00 C ATOM 37 C ALA A 3 -14.919 1.296 -0.996 1.00 0.00 C ATOM 38 O ALA A 3 -13.721 1.405 -1.177 1.00 0.00 O ATOM 39 CB ALA A 3 -16.617 3.144 -1.227 1.00 0.00 C ATOM 0 H ALA A 3 -17.773 0.955 -1.605 1.00 0.00 H new ATOM 0 HA ALA A 3 -15.364 2.305 -2.810 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -15.873 3.883 -0.931 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -17.337 3.604 -1.904 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -17.136 2.777 -0.341 1.00 0.00 H new ATOM 45 N LEU A 4 -15.402 0.597 0.006 1.00 0.00 N ATOM 46 CA LEU A 4 -14.480 -0.095 0.967 1.00 0.00 C ATOM 47 C LEU A 4 -13.543 -1.071 0.236 1.00 0.00 C ATOM 48 O LEU A 4 -12.460 -1.365 0.705 1.00 0.00 O ATOM 49 CB LEU A 4 -15.393 -0.847 1.949 1.00 0.00 C ATOM 50 CG LEU A 4 -16.271 -1.857 1.197 1.00 0.00 C ATOM 51 CD1 LEU A 4 -15.828 -3.279 1.543 1.00 0.00 C ATOM 52 CD2 LEU A 4 -17.733 -1.666 1.608 1.00 0.00 C ATOM 0 H LEU A 4 -16.396 0.476 0.200 1.00 0.00 H new ATOM 0 HA LEU A 4 -13.835 0.618 1.480 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -14.789 -1.365 2.694 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -16.022 -0.138 2.486 1.00 0.00 H new ATOM 0 HG LEU A 4 -16.169 -1.696 0.124 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -16.452 -3.995 1.008 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -14.787 -3.417 1.251 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -15.929 -3.440 2.616 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -18.357 -2.383 1.075 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -17.833 -1.826 2.682 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -18.051 -0.653 1.361 1.00 0.00 H new ATOM 64 N VAL A 5 -13.944 -1.562 -0.911 1.00 0.00 N ATOM 65 CA VAL A 5 -13.070 -2.507 -1.677 1.00 0.00 C ATOM 66 C VAL A 5 -11.808 -1.772 -2.148 1.00 0.00 C ATOM 67 O VAL A 5 -10.699 -2.230 -1.944 1.00 0.00 O ATOM 68 CB VAL A 5 -13.919 -2.966 -2.871 1.00 0.00 C ATOM 69 CG1 VAL A 5 -13.059 -3.791 -3.836 1.00 0.00 C ATOM 70 CG2 VAL A 5 -15.081 -3.828 -2.369 1.00 0.00 C ATOM 0 H VAL A 5 -14.839 -1.350 -1.351 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.741 -3.356 -1.077 1.00 0.00 H new ATOM 0 HB VAL A 5 -14.307 -2.090 -3.391 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -13.668 -4.113 -4.681 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -12.231 -3.181 -4.197 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -12.667 -4.665 -3.317 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -15.684 -4.154 -3.216 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -14.688 -4.700 -1.846 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -15.699 -3.244 -1.687 1.00 0.00 H new ATOM 80 N ASN A 6 -11.974 -0.627 -2.767 1.00 0.00 N ATOM 81 CA ASN A 6 -10.793 0.154 -3.245 1.00 0.00 C ATOM 82 C ASN A 6 -9.970 0.647 -2.048 1.00 0.00 C ATOM 83 O ASN A 6 -8.758 0.686 -2.103 1.00 0.00 O ATOM 84 CB ASN A 6 -11.379 1.339 -4.020 1.00 0.00 C ATOM 85 CG ASN A 6 -10.244 2.225 -4.538 1.00 0.00 C ATOM 86 OD1 ASN A 6 -9.726 2.001 -5.614 1.00 0.00 O ATOM 87 ND2 ASN A 6 -9.832 3.229 -3.812 1.00 0.00 N ATOM 0 H ASN A 6 -12.880 -0.200 -2.961 1.00 0.00 H new ATOM 0 HA ASN A 6 -10.127 -0.445 -3.867 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -11.982 0.979 -4.853 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -12.040 1.918 -3.375 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -9.076 3.825 -4.148 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.267 3.417 -2.909 1.00 0.00 H new ATOM 94 N SER A 7 -10.620 1.017 -0.966 1.00 0.00 N ATOM 95 CA SER A 7 -9.869 1.497 0.236 1.00 0.00 C ATOM 96 C SER A 7 -8.833 0.447 0.650 1.00 0.00 C ATOM 97 O SER A 7 -7.655 0.732 0.741 1.00 0.00 O ATOM 98 CB SER A 7 -10.923 1.675 1.330 1.00 0.00 C ATOM 99 OG SER A 7 -11.831 2.699 0.947 1.00 0.00 O ATOM 0 H SER A 7 -11.635 1.006 -0.866 1.00 0.00 H new ATOM 0 HA SER A 7 -9.332 2.426 0.046 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.459 0.739 1.490 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.443 1.933 2.274 1.00 0.00 H new ATOM 0 HG SER A 7 -12.493 2.333 0.323 1.00 0.00 H new ATOM 105 N TYR A 8 -9.266 -0.771 0.874 1.00 0.00 N ATOM 106 CA TYR A 8 -8.308 -1.853 1.258 1.00 0.00 C ATOM 107 C TYR A 8 -7.290 -2.060 0.126 1.00 0.00 C ATOM 108 O TYR A 8 -6.103 -2.181 0.363 1.00 0.00 O ATOM 109 CB TYR A 8 -9.176 -3.105 1.455 1.00 0.00 C ATOM 110 CG TYR A 8 -8.318 -4.347 1.354 1.00 0.00 C ATOM 111 CD1 TYR A 8 -7.398 -4.648 2.366 1.00 0.00 C ATOM 112 CD2 TYR A 8 -8.437 -5.191 0.243 1.00 0.00 C ATOM 113 CE1 TYR A 8 -6.599 -5.791 2.266 1.00 0.00 C ATOM 114 CE2 TYR A 8 -7.636 -6.333 0.143 1.00 0.00 C ATOM 115 CZ TYR A 8 -6.716 -6.634 1.155 1.00 0.00 C ATOM 116 OH TYR A 8 -5.923 -7.756 1.055 1.00 0.00 O ATOM 0 H TYR A 8 -10.242 -1.061 0.807 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.742 -1.617 2.159 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.666 -3.069 2.428 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.964 -3.134 0.702 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.306 -3.998 3.223 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.148 -4.960 -0.537 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.891 -6.024 3.047 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.727 -6.983 -0.715 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.132 -8.231 0.224 1.00 0.00 H new ATOM 126 N LEU A 9 -7.754 -2.094 -1.102 1.00 0.00 N ATOM 127 CA LEU A 9 -6.828 -2.285 -2.264 1.00 0.00 C ATOM 128 C LEU A 9 -5.751 -1.192 -2.272 1.00 0.00 C ATOM 129 O LEU A 9 -4.589 -1.454 -2.525 1.00 0.00 O ATOM 130 CB LEU A 9 -7.721 -2.171 -3.507 1.00 0.00 C ATOM 131 CG LEU A 9 -8.178 -3.566 -3.944 1.00 0.00 C ATOM 132 CD1 LEU A 9 -9.215 -3.436 -5.062 1.00 0.00 C ATOM 133 CD2 LEU A 9 -6.974 -4.364 -4.456 1.00 0.00 C ATOM 0 H LEU A 9 -8.739 -1.997 -1.350 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.307 -3.241 -2.223 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.587 -1.546 -3.288 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.174 -1.687 -4.316 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.621 -4.084 -3.094 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.541 -4.429 -5.373 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.073 -2.870 -4.699 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.771 -2.917 -5.911 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.301 -5.356 -4.767 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.529 -3.846 -5.306 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.235 -4.458 -3.660 1.00 0.00 H new ATOM 145 N TRP A 10 -6.130 0.029 -1.984 1.00 0.00 N ATOM 146 CA TRP A 10 -5.135 1.142 -1.959 1.00 0.00 C ATOM 147 C TRP A 10 -4.169 0.957 -0.777 1.00 0.00 C ATOM 148 O TRP A 10 -2.984 1.206 -0.892 1.00 0.00 O ATOM 149 CB TRP A 10 -5.977 2.415 -1.794 1.00 0.00 C ATOM 150 CG TRP A 10 -5.106 3.558 -1.370 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.171 4.155 -2.144 1.00 0.00 C ATOM 152 CD2 TRP A 10 -5.075 4.245 -0.087 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.570 5.167 -1.417 1.00 0.00 N ATOM 154 CE2 TRP A 10 -4.093 5.261 -0.142 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.798 4.087 1.108 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.837 6.093 0.948 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -5.543 4.920 2.210 1.00 0.00 C ATOM 158 CH2 TRP A 10 -4.565 5.922 2.130 1.00 0.00 C ATOM 0 H TRP A 10 -7.088 0.302 -1.765 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.521 1.180 -2.859 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.474 2.656 -2.734 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.759 2.249 -1.053 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.933 3.886 -3.162 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.831 5.770 -1.778 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.555 3.320 1.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.083 6.863 0.880 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.103 4.788 3.124 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.374 6.561 2.980 1.00 0.00 H new ATOM 169 N GLN A 11 -4.669 0.525 0.355 1.00 0.00 N ATOM 170 CA GLN A 11 -3.783 0.326 1.547 1.00 0.00 C ATOM 171 C GLN A 11 -2.747 -0.780 1.280 1.00 0.00 C ATOM 172 O GLN A 11 -1.614 -0.695 1.719 1.00 0.00 O ATOM 173 CB GLN A 11 -4.725 -0.088 2.683 1.00 0.00 C ATOM 174 CG GLN A 11 -5.322 1.161 3.339 1.00 0.00 C ATOM 175 CD GLN A 11 -6.784 0.898 3.717 1.00 0.00 C ATOM 176 OE1 GLN A 11 -7.103 -0.125 4.292 1.00 0.00 O ATOM 177 NE2 GLN A 11 -7.693 1.787 3.419 1.00 0.00 N ATOM 0 H GLN A 11 -5.653 0.301 0.506 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.221 1.229 1.787 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.522 -0.723 2.295 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.182 -0.675 3.423 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.749 1.426 4.227 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.260 2.008 2.655 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.428 2.646 2.937 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.668 1.623 3.669 1.00 0.00 H new ATOM 186 N ARG A 12 -3.126 -1.814 0.569 1.00 0.00 N ATOM 187 CA ARG A 12 -2.162 -2.921 0.282 1.00 0.00 C ATOM 188 C ARG A 12 -1.147 -2.492 -0.790 1.00 0.00 C ATOM 189 O ARG A 12 0.024 -2.808 -0.700 1.00 0.00 O ATOM 190 CB ARG A 12 -3.023 -4.086 -0.221 1.00 0.00 C ATOM 191 CG ARG A 12 -2.372 -5.416 0.180 1.00 0.00 C ATOM 192 CD ARG A 12 -2.611 -5.681 1.671 1.00 0.00 C ATOM 193 NE ARG A 12 -1.258 -5.618 2.300 1.00 0.00 N ATOM 194 CZ ARG A 12 -0.728 -6.689 2.830 1.00 0.00 C ATOM 195 NH1 ARG A 12 -0.529 -7.752 2.094 1.00 0.00 N ATOM 196 NH2 ARG A 12 -0.394 -6.692 4.094 1.00 0.00 N ATOM 0 H ARG A 12 -4.059 -1.939 0.176 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.584 -3.196 1.164 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.026 -4.019 0.200 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.128 -4.033 -1.305 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.788 -6.229 -0.415 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.302 -5.385 -0.027 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.281 -4.936 2.101 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.074 -6.655 1.829 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.746 -4.736 2.316 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.787 -7.745 1.107 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.115 -8.588 2.507 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.547 -5.860 4.664 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.020 -7.526 4.510 1.00 0.00 H new ATOM 210 N TRP A 13 -1.586 -1.777 -1.802 1.00 0.00 N ATOM 211 CA TRP A 13 -0.639 -1.331 -2.875 1.00 0.00 C ATOM 212 C TRP A 13 0.469 -0.453 -2.268 1.00 0.00 C ATOM 213 O TRP A 13 1.636 -0.625 -2.564 1.00 0.00 O ATOM 214 CB TRP A 13 -1.514 -0.566 -3.899 1.00 0.00 C ATOM 215 CG TRP A 13 -1.165 0.894 -3.950 1.00 0.00 C ATOM 216 CD1 TRP A 13 -1.980 1.896 -3.553 1.00 0.00 C ATOM 217 CD2 TRP A 13 0.061 1.530 -4.422 1.00 0.00 C ATOM 218 NE1 TRP A 13 -1.334 3.103 -3.741 1.00 0.00 N ATOM 219 CE2 TRP A 13 -0.073 2.931 -4.275 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.265 1.033 -4.954 1.00 0.00 C ATOM 221 CZ2 TRP A 13 0.950 3.807 -4.642 1.00 0.00 C ATOM 222 CZ3 TRP A 13 2.297 1.911 -5.324 1.00 0.00 C ATOM 223 CH2 TRP A 13 2.139 3.295 -5.168 1.00 0.00 C ATOM 0 H TRP A 13 -2.555 -1.485 -1.930 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.124 -2.160 -3.361 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.384 -1.005 -4.888 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.565 -0.679 -3.635 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.976 1.773 -3.153 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.740 4.011 -3.513 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.397 -0.032 -5.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 0.823 4.873 -4.520 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.217 1.518 -5.731 1.00 0.00 H new ATOM 0 HH2 TRP A 13 2.936 3.965 -5.454 1.00 0.00 H new ATOM 234 N GLU A 14 0.112 0.480 -1.420 1.00 0.00 N ATOM 235 CA GLU A 14 1.148 1.361 -0.796 1.00 0.00 C ATOM 236 C GLU A 14 2.074 0.536 0.104 1.00 0.00 C ATOM 237 O GLU A 14 3.278 0.706 0.085 1.00 0.00 O ATOM 238 CB GLU A 14 0.365 2.390 0.023 1.00 0.00 C ATOM 239 CG GLU A 14 0.235 3.682 -0.785 1.00 0.00 C ATOM 240 CD GLU A 14 0.143 4.881 0.164 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.085 5.098 0.910 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.866 5.565 0.125 1.00 0.00 O ATOM 0 H GLU A 14 -0.848 0.669 -1.134 1.00 0.00 H new ATOM 0 HA GLU A 14 1.782 1.842 -1.541 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.623 2.001 0.270 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.875 2.586 0.966 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.094 3.796 -1.447 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.652 3.638 -1.418 1.00 0.00 H new ATOM 249 N ASN A 15 1.520 -0.365 0.883 1.00 0.00 N ATOM 250 CA ASN A 15 2.372 -1.212 1.778 1.00 0.00 C ATOM 251 C ASN A 15 3.418 -1.971 0.950 1.00 0.00 C ATOM 252 O ASN A 15 4.542 -2.154 1.380 1.00 0.00 O ATOM 253 CB ASN A 15 1.411 -2.191 2.456 1.00 0.00 C ATOM 254 CG ASN A 15 1.893 -2.469 3.883 1.00 0.00 C ATOM 255 OD1 ASN A 15 1.166 -2.257 4.832 1.00 0.00 O ATOM 256 ND2 ASN A 15 3.099 -2.935 4.078 1.00 0.00 N ATOM 0 H ASN A 15 0.518 -0.549 0.937 1.00 0.00 H new ATOM 0 HA ASN A 15 2.915 -0.613 2.509 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.404 -1.775 2.475 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.361 -3.121 1.889 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.427 -3.120 5.026 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.711 -3.114 3.282 1.00 0.00 H new ATOM 263 N TRP A 16 3.061 -2.400 -0.238 1.00 0.00 N ATOM 264 CA TRP A 16 4.041 -3.131 -1.097 1.00 0.00 C ATOM 265 C TRP A 16 5.100 -2.146 -1.609 1.00 0.00 C ATOM 266 O TRP A 16 6.285 -2.414 -1.553 1.00 0.00 O ATOM 267 CB TRP A 16 3.219 -3.708 -2.261 1.00 0.00 C ATOM 268 CG TRP A 16 4.115 -3.955 -3.436 1.00 0.00 C ATOM 269 CD1 TRP A 16 4.932 -5.024 -3.580 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.308 -3.130 -4.622 1.00 0.00 C ATOM 271 NE1 TRP A 16 5.612 -4.909 -4.778 1.00 0.00 N ATOM 272 CE2 TRP A 16 5.262 -3.758 -5.456 1.00 0.00 C ATOM 273 CE3 TRP A 16 3.754 -1.911 -5.049 1.00 0.00 C ATOM 274 CZ2 TRP A 16 5.652 -3.197 -6.672 1.00 0.00 C ATOM 275 CZ3 TRP A 16 4.144 -1.343 -6.273 1.00 0.00 C ATOM 276 CH2 TRP A 16 5.092 -1.984 -7.083 1.00 0.00 C ATOM 0 H TRP A 16 2.135 -2.275 -0.647 1.00 0.00 H new ATOM 0 HA TRP A 16 4.564 -3.921 -0.558 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.739 -4.638 -1.955 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.424 -3.015 -2.537 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.036 -5.835 -2.874 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.289 -5.591 -5.119 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.024 -1.408 -4.432 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.382 -3.697 -7.292 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.711 -0.407 -6.592 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.389 -1.542 -8.022 1.00 0.00 H new ATOM 287 N PHE A 17 4.674 -1.007 -2.106 1.00 0.00 N ATOM 288 CA PHE A 17 5.642 0.007 -2.622 1.00 0.00 C ATOM 289 C PHE A 17 6.655 0.369 -1.531 1.00 0.00 C ATOM 290 O PHE A 17 7.847 0.291 -1.736 1.00 0.00 O ATOM 291 CB PHE A 17 4.783 1.223 -2.990 1.00 0.00 C ATOM 292 CG PHE A 17 5.614 2.217 -3.768 1.00 0.00 C ATOM 293 CD1 PHE A 17 5.944 1.960 -5.104 1.00 0.00 C ATOM 294 CD2 PHE A 17 6.051 3.396 -3.153 1.00 0.00 C ATOM 295 CE1 PHE A 17 6.710 2.883 -5.824 1.00 0.00 C ATOM 296 CE2 PHE A 17 6.817 4.319 -3.873 1.00 0.00 C ATOM 297 CZ PHE A 17 7.147 4.062 -5.210 1.00 0.00 C ATOM 0 H PHE A 17 3.693 -0.738 -2.175 1.00 0.00 H new ATOM 0 HA PHE A 17 6.213 -0.359 -3.475 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.925 0.908 -3.584 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.391 1.690 -2.087 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.608 1.050 -5.578 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.797 3.593 -2.122 1.00 0.00 H new ATOM 0 HE1 PHE A 17 6.964 2.685 -6.855 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.154 5.229 -3.399 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.739 4.774 -5.767 1.00 0.00 H new ATOM 307 N TRP A 18 6.187 0.751 -0.369 1.00 0.00 N ATOM 308 CA TRP A 18 7.126 1.110 0.742 1.00 0.00 C ATOM 309 C TRP A 18 8.024 -0.085 1.102 1.00 0.00 C ATOM 310 O TRP A 18 9.154 0.087 1.512 1.00 0.00 O ATOM 311 CB TRP A 18 6.230 1.488 1.929 1.00 0.00 C ATOM 312 CG TRP A 18 5.407 2.695 1.586 1.00 0.00 C ATOM 313 CD1 TRP A 18 4.105 2.860 1.914 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.800 3.899 0.859 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.673 4.083 1.433 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.680 4.760 0.778 1.00 0.00 C ATOM 317 CE3 TRP A 18 7.005 4.324 0.269 1.00 0.00 C ATOM 318 CZ2 TRP A 18 4.753 5.996 0.133 1.00 0.00 C ATOM 319 CZ3 TRP A 18 7.082 5.567 -0.379 1.00 0.00 C ATOM 320 CH2 TRP A 18 5.958 6.402 -0.447 1.00 0.00 C ATOM 0 H TRP A 18 5.196 0.830 -0.140 1.00 0.00 H new ATOM 0 HA TRP A 18 7.790 1.927 0.460 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.577 0.653 2.183 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.843 1.693 2.807 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.501 2.152 2.462 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.725 4.441 1.549 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.877 3.689 0.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.883 6.635 0.083 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.013 5.882 -0.828 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.023 7.357 -0.947 1.00 0.00 H new ATOM 331 N ASN A 19 7.530 -1.291 0.947 1.00 0.00 N ATOM 332 CA ASN A 19 8.358 -2.496 1.280 1.00 0.00 C ATOM 333 C ASN A 19 9.547 -2.641 0.314 1.00 0.00 C ATOM 334 O ASN A 19 10.593 -3.135 0.688 1.00 0.00 O ATOM 335 CB ASN A 19 7.410 -3.692 1.138 1.00 0.00 C ATOM 336 CG ASN A 19 7.202 -4.346 2.506 1.00 0.00 C ATOM 337 OD1 ASN A 19 7.682 -5.434 2.750 1.00 0.00 O ATOM 338 ND2 ASN A 19 6.502 -3.723 3.415 1.00 0.00 N ATOM 0 H ASN A 19 6.591 -1.493 0.605 1.00 0.00 H new ATOM 0 HA ASN A 19 8.781 -2.421 2.282 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.453 -3.365 0.731 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.824 -4.416 0.436 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.359 -4.150 4.330 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.099 -2.809 3.210 1.00 0.00 H new ATOM 345 N VAL A 20 9.398 -2.225 -0.922 1.00 0.00 N ATOM 346 CA VAL A 20 10.531 -2.355 -1.899 1.00 0.00 C ATOM 347 C VAL A 20 11.184 -0.991 -2.186 1.00 0.00 C ATOM 348 O VAL A 20 12.337 -0.925 -2.568 1.00 0.00 O ATOM 349 CB VAL A 20 9.918 -2.943 -3.184 1.00 0.00 C ATOM 350 CG1 VAL A 20 9.349 -4.336 -2.899 1.00 0.00 C ATOM 351 CG2 VAL A 20 8.794 -2.036 -3.705 1.00 0.00 C ATOM 0 H VAL A 20 8.548 -1.804 -1.296 1.00 0.00 H new ATOM 0 HA VAL A 20 11.318 -2.994 -1.499 1.00 0.00 H new ATOM 0 HB VAL A 20 10.701 -3.013 -3.939 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.917 -4.746 -3.812 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.147 -4.991 -2.549 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.577 -4.264 -2.133 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.371 -2.466 -4.613 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.015 -1.950 -2.947 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.197 -1.047 -3.925 1.00 0.00 H new ATOM 361 N THR A 21 10.461 0.091 -2.022 1.00 0.00 N ATOM 362 CA THR A 21 11.050 1.439 -2.305 1.00 0.00 C ATOM 363 C THR A 21 11.879 1.946 -1.116 1.00 0.00 C ATOM 364 O THR A 21 12.885 2.604 -1.297 1.00 0.00 O ATOM 365 CB THR A 21 9.846 2.359 -2.560 1.00 0.00 C ATOM 366 OG1 THR A 21 9.066 1.842 -3.633 1.00 0.00 O ATOM 367 CG2 THR A 21 10.334 3.766 -2.918 1.00 0.00 C ATOM 0 H THR A 21 9.491 0.100 -1.705 1.00 0.00 H new ATOM 0 HA THR A 21 11.730 1.408 -3.156 1.00 0.00 H new ATOM 0 HB THR A 21 9.237 2.407 -1.657 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.438 1.173 -3.288 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.476 4.414 -3.098 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.925 4.167 -2.094 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.949 3.720 -3.817 1.00 0.00 H new ATOM 375 N LEU A 22 11.464 1.656 0.091 1.00 0.00 N ATOM 376 CA LEU A 22 12.233 2.137 1.288 1.00 0.00 C ATOM 377 C LEU A 22 13.487 1.282 1.535 1.00 0.00 C ATOM 378 O LEU A 22 14.381 1.690 2.252 1.00 0.00 O ATOM 379 CB LEU A 22 11.269 2.012 2.474 1.00 0.00 C ATOM 380 CG LEU A 22 10.089 2.976 2.298 1.00 0.00 C ATOM 381 CD1 LEU A 22 9.065 2.731 3.408 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.587 4.422 2.379 1.00 0.00 C ATOM 0 H LEU A 22 10.629 1.109 0.303 1.00 0.00 H new ATOM 0 HA LEU A 22 12.580 3.160 1.142 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.904 0.988 2.549 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.793 2.233 3.404 1.00 0.00 H new ATOM 0 HG LEU A 22 9.626 2.807 1.326 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.225 3.415 3.286 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.707 1.703 3.352 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.532 2.900 4.378 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.746 5.104 2.254 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.051 4.593 3.350 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.319 4.599 1.591 1.00 0.00 H new ATOM 394 N ARG A 23 13.556 0.106 0.953 1.00 0.00 N ATOM 395 CA ARG A 23 14.747 -0.785 1.152 1.00 0.00 C ATOM 396 C ARG A 23 14.961 -1.078 2.650 1.00 0.00 C ATOM 397 O ARG A 23 15.963 -0.688 3.222 1.00 0.00 O ATOM 398 CB ARG A 23 15.935 -0.010 0.570 1.00 0.00 C ATOM 399 CG ARG A 23 17.013 -0.995 0.105 1.00 0.00 C ATOM 400 CD ARG A 23 18.178 -0.223 -0.523 1.00 0.00 C ATOM 401 NE ARG A 23 17.634 0.339 -1.794 1.00 0.00 N ATOM 402 CZ ARG A 23 17.618 -0.387 -2.880 1.00 0.00 C ATOM 403 NH1 ARG A 23 18.679 -0.447 -3.642 1.00 0.00 N ATOM 404 NH2 ARG A 23 16.539 -1.054 -3.200 1.00 0.00 N ATOM 0 H ARG A 23 12.833 -0.277 0.344 1.00 0.00 H new ATOM 0 HA ARG A 23 14.619 -1.751 0.664 1.00 0.00 H new ATOM 0 HB2 ARG A 23 15.606 0.606 -0.267 1.00 0.00 H new ATOM 0 HB3 ARG A 23 16.345 0.665 1.321 1.00 0.00 H new ATOM 0 HG2 ARG A 23 17.368 -1.586 0.949 1.00 0.00 H new ATOM 0 HG3 ARG A 23 16.594 -1.693 -0.619 1.00 0.00 H new ATOM 0 HD2 ARG A 23 18.529 0.568 0.139 1.00 0.00 H new ATOM 0 HD3 ARG A 23 19.028 -0.879 -0.714 1.00 0.00 H new ATOM 0 HE ARG A 23 17.274 1.293 -1.815 1.00 0.00 H new ATOM 0 HH11 ARG A 23 19.519 0.073 -3.388 1.00 0.00 H new ATOM 0 HH12 ARG A 23 18.667 -1.014 -4.490 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.714 -1.006 -2.602 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.523 -1.622 -4.047 1.00 0.00 H new ATOM 418 N PRO A 24 14.001 -1.761 3.237 1.00 0.00 N ATOM 419 CA PRO A 24 14.083 -2.111 4.680 1.00 0.00 C ATOM 420 C PRO A 24 15.101 -3.241 4.904 1.00 0.00 C ATOM 421 O PRO A 24 14.754 -4.337 5.308 1.00 0.00 O ATOM 422 CB PRO A 24 12.666 -2.570 5.016 1.00 0.00 C ATOM 423 CG PRO A 24 12.086 -3.037 3.718 1.00 0.00 C ATOM 424 CD PRO A 24 12.765 -2.262 2.619 1.00 0.00 C ATOM 0 HA PRO A 24 14.415 -1.283 5.306 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.677 -3.372 5.754 1.00 0.00 H new ATOM 0 HB3 PRO A 24 12.078 -1.755 5.439 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.246 -4.107 3.589 1.00 0.00 H new ATOM 0 HG3 PRO A 24 11.009 -2.871 3.696 1.00 0.00 H new ATOM 0 HD2 PRO A 24 12.979 -2.896 1.759 1.00 0.00 H new ATOM 0 HD3 PRO A 24 12.138 -1.444 2.263 1.00 0.00 H new ATOM 432 N GLU A 25 16.358 -2.979 4.641 1.00 0.00 N ATOM 433 CA GLU A 25 17.405 -4.028 4.831 1.00 0.00 C ATOM 434 C GLU A 25 18.786 -3.380 4.978 1.00 0.00 C ATOM 435 O GLU A 25 19.449 -3.540 5.985 1.00 0.00 O ATOM 436 CB GLU A 25 17.341 -4.883 3.560 1.00 0.00 C ATOM 437 CG GLU A 25 18.000 -6.240 3.822 1.00 0.00 C ATOM 438 CD GLU A 25 16.972 -7.200 4.422 1.00 0.00 C ATOM 439 OE1 GLU A 25 16.270 -7.840 3.656 1.00 0.00 O ATOM 440 OE2 GLU A 25 16.904 -7.280 5.637 1.00 0.00 O ATOM 0 H GLU A 25 16.704 -2.081 4.302 1.00 0.00 H new ATOM 0 HA GLU A 25 17.239 -4.621 5.730 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.304 -5.023 3.256 1.00 0.00 H new ATOM 0 HB3 GLU A 25 17.848 -4.373 2.740 1.00 0.00 H new ATOM 0 HG2 GLU A 25 18.396 -6.649 2.893 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.843 -6.121 4.503 1.00 0.00 H new ATOM 447 N ARG A 26 19.221 -2.650 3.979 1.00 0.00 N ATOM 448 CA ARG A 26 20.560 -1.990 4.049 1.00 0.00 C ATOM 449 C ARG A 26 20.547 -0.680 3.252 1.00 0.00 C ATOM 450 O ARG A 26 20.293 -0.736 2.057 1.00 0.00 O ATOM 451 CB ARG A 26 21.534 -2.992 3.420 1.00 0.00 C ATOM 452 CG ARG A 26 22.157 -3.863 4.515 1.00 0.00 C ATOM 453 CD ARG A 26 23.315 -4.672 3.926 1.00 0.00 C ATOM 454 NE ARG A 26 22.668 -5.813 3.215 1.00 0.00 N ATOM 455 CZ ARG A 26 22.819 -5.951 1.925 1.00 0.00 C ATOM 456 NH1 ARG A 26 23.959 -6.371 1.441 1.00 0.00 N ATOM 457 NH2 ARG A 26 21.828 -5.668 1.121 1.00 0.00 N ATOM 458 OXT ARG A 26 20.786 0.354 3.849 1.00 0.00 O ATOM 0 H ARG A 26 18.703 -2.483 3.116 1.00 0.00 H new ATOM 0 HA ARG A 26 20.841 -1.738 5.071 1.00 0.00 H new ATOM 0 HB2 ARG A 26 21.011 -3.618 2.698 1.00 0.00 H new ATOM 0 HB3 ARG A 26 22.315 -2.462 2.875 1.00 0.00 H new ATOM 0 HG2 ARG A 26 22.515 -3.237 5.332 1.00 0.00 H new ATOM 0 HG3 ARG A 26 21.406 -4.534 4.932 1.00 0.00 H new ATOM 0 HD2 ARG A 26 23.911 -4.068 3.242 1.00 0.00 H new ATOM 0 HD3 ARG A 26 23.988 -5.025 4.708 1.00 0.00 H new ATOM 0 HE ARG A 26 22.107 -6.486 3.737 1.00 0.00 H new ATOM 0 HH11 ARG A 26 24.730 -6.591 2.071 1.00 0.00 H new ATOM 0 HH12 ARG A 26 24.077 -6.479 0.434 1.00 0.00 H new ATOM 0 HH21 ARG A 26 20.940 -5.340 1.502 1.00 0.00 H new ATOM 0 HH22 ARG A 26 21.943 -5.775 0.113 1.00 0.00 H new TER 472 ARG A 26