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+ 160:sc= 0 (180deg=-0.566) USER MOD Single : A 2 SER OG : rot 43:sc= 1.5 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 126:sc= 0.531 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.405 X(o=-0.4,f=0) USER MOD Single : A 19 ASN : amide:sc= -0.049 X(o=-0.049,f=0) USER MOD Single : A 21 THR OG1 : rot 76:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -17.676 0.680 -6.575 1.00 0.00 N ATOM 2 CA ARG A 1 -19.026 0.480 -5.956 1.00 0.00 C ATOM 3 C ARG A 1 -18.901 -0.237 -4.601 1.00 0.00 C ATOM 4 O ARG A 1 -19.661 -1.138 -4.294 1.00 0.00 O ATOM 5 CB ARG A 1 -19.814 -0.379 -6.958 1.00 0.00 C ATOM 6 CG ARG A 1 -19.048 -1.674 -7.265 1.00 0.00 C ATOM 7 CD ARG A 1 -20.039 -2.818 -7.497 1.00 0.00 C ATOM 8 NE ARG A 1 -20.040 -3.594 -6.223 1.00 0.00 N ATOM 9 CZ ARG A 1 -19.199 -4.581 -6.057 1.00 0.00 C ATOM 10 NH1 ARG A 1 -19.371 -5.701 -6.708 1.00 0.00 N ATOM 11 NH2 ARG A 1 -18.188 -4.445 -5.238 1.00 0.00 N ATOM 0 H1 ARG A 1 -17.783 0.843 -7.597 1.00 0.00 H new ATOM 0 H2 ARG A 1 -17.213 1.504 -6.140 1.00 0.00 H new ATOM 0 H3 ARG A 1 -17.093 -0.167 -6.418 1.00 0.00 H new ATOM 0 HA ARG A 1 -19.526 1.429 -5.760 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -20.796 -0.617 -6.550 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -19.978 0.182 -7.878 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -18.423 -1.537 -8.147 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -18.382 -1.919 -6.437 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -21.034 -2.437 -7.728 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -19.733 -3.441 -8.338 1.00 0.00 H new ATOM 0 HE ARG A 1 -20.697 -3.354 -5.481 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -20.161 -5.805 -7.345 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -18.715 -6.472 -6.579 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -18.057 -3.570 -4.730 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -17.531 -5.214 -5.107 1.00 0.00 H new ATOM 24 N SER A 2 -17.950 0.160 -3.787 1.00 0.00 N ATOM 25 CA SER A 2 -17.774 -0.496 -2.452 1.00 0.00 C ATOM 26 C SER A 2 -16.863 0.352 -1.557 1.00 0.00 C ATOM 27 O SER A 2 -15.985 1.048 -2.032 1.00 0.00 O ATOM 28 CB SER A 2 -17.121 -1.847 -2.749 1.00 0.00 C ATOM 29 OG SER A 2 -18.124 -2.855 -2.850 1.00 0.00 O ATOM 0 H SER A 2 -17.289 0.910 -3.990 1.00 0.00 H new ATOM 0 HA SER A 2 -18.722 -0.609 -1.926 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.554 -1.791 -3.678 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.415 -2.102 -1.959 1.00 0.00 H new ATOM 0 HG SER A 2 -18.884 -2.510 -3.363 1.00 0.00 H new ATOM 35 N ALA A 3 -17.069 0.297 -0.265 1.00 0.00 N ATOM 36 CA ALA A 3 -16.221 1.100 0.672 1.00 0.00 C ATOM 37 C ALA A 3 -15.055 0.260 1.212 1.00 0.00 C ATOM 38 O ALA A 3 -14.022 0.790 1.569 1.00 0.00 O ATOM 39 CB ALA A 3 -17.159 1.504 1.810 1.00 0.00 C ATOM 0 H ALA A 3 -17.789 -0.270 0.183 1.00 0.00 H new ATOM 0 HA ALA A 3 -15.778 1.964 0.176 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -16.610 2.098 2.541 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -17.984 2.093 1.410 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -17.553 0.609 2.292 1.00 0.00 H new ATOM 45 N LEU A 4 -15.210 -1.042 1.278 1.00 0.00 N ATOM 46 CA LEU A 4 -14.102 -1.906 1.800 1.00 0.00 C ATOM 47 C LEU A 4 -13.489 -2.756 0.673 1.00 0.00 C ATOM 48 O LEU A 4 -12.871 -3.771 0.927 1.00 0.00 O ATOM 49 CB LEU A 4 -14.761 -2.799 2.854 1.00 0.00 C ATOM 50 CG LEU A 4 -14.754 -2.086 4.209 1.00 0.00 C ATOM 51 CD1 LEU A 4 -16.186 -1.716 4.602 1.00 0.00 C ATOM 52 CD2 LEU A 4 -14.158 -3.014 5.271 1.00 0.00 C ATOM 0 H LEU A 4 -16.052 -1.542 0.994 1.00 0.00 H new ATOM 0 HA LEU A 4 -13.286 -1.314 2.215 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -15.784 -3.032 2.560 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -14.227 -3.746 2.928 1.00 0.00 H new ATOM 0 HG LEU A 4 -14.152 -1.180 4.138 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -16.179 -1.209 5.567 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -16.611 -1.054 3.847 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -16.789 -2.621 4.672 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -14.153 -2.507 6.236 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -14.759 -3.921 5.341 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.137 -3.276 4.993 1.00 0.00 H new ATOM 64 N VAL A 5 -13.647 -2.347 -0.563 1.00 0.00 N ATOM 65 CA VAL A 5 -13.062 -3.131 -1.697 1.00 0.00 C ATOM 66 C VAL A 5 -11.920 -2.339 -2.349 1.00 0.00 C ATOM 67 O VAL A 5 -10.925 -2.903 -2.765 1.00 0.00 O ATOM 68 CB VAL A 5 -14.220 -3.344 -2.682 1.00 0.00 C ATOM 69 CG1 VAL A 5 -13.686 -3.879 -4.014 1.00 0.00 C ATOM 70 CG2 VAL A 5 -15.204 -4.358 -2.091 1.00 0.00 C ATOM 0 H VAL A 5 -14.155 -1.505 -0.836 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.639 -4.081 -1.371 1.00 0.00 H new ATOM 0 HB VAL A 5 -14.722 -2.392 -2.854 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -14.515 -4.027 -4.706 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -12.983 -3.162 -4.438 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -13.179 -4.829 -3.847 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -16.029 -4.513 -2.787 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -14.692 -5.305 -1.919 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -15.593 -3.979 -1.146 1.00 0.00 H new ATOM 80 N ASN A 6 -12.050 -1.039 -2.434 1.00 0.00 N ATOM 81 CA ASN A 6 -10.967 -0.214 -3.046 1.00 0.00 C ATOM 82 C ASN A 6 -10.085 0.391 -1.950 1.00 0.00 C ATOM 83 O ASN A 6 -8.885 0.508 -2.108 1.00 0.00 O ATOM 84 CB ASN A 6 -11.688 0.887 -3.827 1.00 0.00 C ATOM 85 CG ASN A 6 -10.887 1.220 -5.087 1.00 0.00 C ATOM 86 OD1 ASN A 6 -10.046 2.097 -5.073 1.00 0.00 O ATOM 87 ND2 ASN A 6 -11.109 0.550 -6.185 1.00 0.00 N ATOM 0 H ASN A 6 -12.860 -0.514 -2.105 1.00 0.00 H new ATOM 0 HA ASN A 6 -10.316 -0.803 -3.692 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.692 0.560 -4.096 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.798 1.776 -3.207 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.577 0.763 -7.029 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.814 -0.187 -6.199 1.00 0.00 H new ATOM 94 N SER A 7 -10.674 0.775 -0.840 1.00 0.00 N ATOM 95 CA SER A 7 -9.879 1.376 0.277 1.00 0.00 C ATOM 96 C SER A 7 -8.776 0.412 0.740 1.00 0.00 C ATOM 97 O SER A 7 -7.616 0.773 0.798 1.00 0.00 O ATOM 98 CB SER A 7 -10.893 1.615 1.398 1.00 0.00 C ATOM 99 OG SER A 7 -11.831 2.600 0.980 1.00 0.00 O ATOM 0 H SER A 7 -11.675 0.697 -0.661 1.00 0.00 H new ATOM 0 HA SER A 7 -9.378 2.295 -0.026 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.408 0.686 1.642 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.382 1.944 2.303 1.00 0.00 H new ATOM 0 HG SER A 7 -12.740 2.246 1.071 1.00 0.00 H new ATOM 105 N TYR A 8 -9.128 -0.813 1.059 1.00 0.00 N ATOM 106 CA TYR A 8 -8.092 -1.797 1.509 1.00 0.00 C ATOM 107 C TYR A 8 -7.127 -2.116 0.354 1.00 0.00 C ATOM 108 O TYR A 8 -5.973 -2.432 0.573 1.00 0.00 O ATOM 109 CB TYR A 8 -8.880 -3.036 1.985 1.00 0.00 C ATOM 110 CG TYR A 8 -8.963 -4.100 0.908 1.00 0.00 C ATOM 111 CD1 TYR A 8 -9.993 -4.062 -0.039 1.00 0.00 C ATOM 112 CD2 TYR A 8 -8.021 -5.136 0.874 1.00 0.00 C ATOM 113 CE1 TYR A 8 -10.081 -5.060 -1.018 1.00 0.00 C ATOM 114 CE2 TYR A 8 -8.107 -6.130 -0.106 1.00 0.00 C ATOM 115 CZ TYR A 8 -9.138 -6.093 -1.052 1.00 0.00 C ATOM 116 OH TYR A 8 -9.225 -7.076 -2.016 1.00 0.00 O ATOM 0 H TYR A 8 -10.082 -1.171 1.027 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.468 -1.413 2.316 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.401 -3.453 2.871 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.886 -2.736 2.278 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -10.720 -3.263 -0.015 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.227 -5.167 1.606 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.877 -5.032 -1.747 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.378 -6.926 -0.133 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.492 -7.716 -1.898 1.00 0.00 H new ATOM 126 N LEU A 9 -7.590 -2.010 -0.873 1.00 0.00 N ATOM 127 CA LEU A 9 -6.699 -2.278 -2.045 1.00 0.00 C ATOM 128 C LEU A 9 -5.666 -1.154 -2.172 1.00 0.00 C ATOM 129 O LEU A 9 -4.501 -1.397 -2.429 1.00 0.00 O ATOM 130 CB LEU A 9 -7.631 -2.297 -3.261 1.00 0.00 C ATOM 131 CG LEU A 9 -7.345 -3.531 -4.126 1.00 0.00 C ATOM 132 CD1 LEU A 9 -7.325 -4.791 -3.256 1.00 0.00 C ATOM 133 CD2 LEU A 9 -8.441 -3.668 -5.185 1.00 0.00 C ATOM 0 H LEU A 9 -8.547 -1.749 -1.110 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.149 -3.214 -1.948 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.670 -2.307 -2.932 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.492 -1.390 -3.850 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.374 -3.413 -4.606 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.121 -5.661 -3.880 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.547 -4.698 -2.498 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.293 -4.912 -2.769 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.243 -4.544 -5.803 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.408 -3.781 -4.695 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.454 -2.777 -5.812 1.00 0.00 H new ATOM 145 N TRP A 10 -6.084 0.076 -1.978 1.00 0.00 N ATOM 146 CA TRP A 10 -5.127 1.222 -2.070 1.00 0.00 C ATOM 147 C TRP A 10 -4.023 1.049 -1.018 1.00 0.00 C ATOM 148 O TRP A 10 -2.850 1.179 -1.314 1.00 0.00 O ATOM 149 CB TRP A 10 -5.966 2.476 -1.786 1.00 0.00 C ATOM 150 CG TRP A 10 -5.066 3.616 -1.419 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.265 4.283 -2.281 1.00 0.00 C ATOM 152 CD2 TRP A 10 -4.859 4.226 -0.112 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.579 5.264 -1.586 1.00 0.00 N ATOM 154 CE2 TRP A 10 -3.912 5.269 -0.246 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.395 3.978 1.164 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.512 6.039 0.846 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -4.995 4.751 2.266 1.00 0.00 C ATOM 158 CH2 TRP A 10 -4.055 5.779 2.107 1.00 0.00 C ATOM 0 H TRP A 10 -7.047 0.334 -1.760 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.640 1.287 -3.043 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.557 2.736 -2.664 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.668 2.279 -0.976 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.175 4.083 -3.339 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.909 5.905 -2.012 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.119 3.188 1.297 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.788 6.830 0.718 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.414 4.553 3.241 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.751 6.370 2.959 1.00 0.00 H new ATOM 169 N GLN A 11 -4.391 0.748 0.204 1.00 0.00 N ATOM 170 CA GLN A 11 -3.363 0.556 1.273 1.00 0.00 C ATOM 171 C GLN A 11 -2.418 -0.590 0.889 1.00 0.00 C ATOM 172 O GLN A 11 -1.231 -0.533 1.140 1.00 0.00 O ATOM 173 CB GLN A 11 -4.153 0.205 2.538 1.00 0.00 C ATOM 174 CG GLN A 11 -4.171 1.410 3.480 1.00 0.00 C ATOM 175 CD GLN A 11 -5.365 1.300 4.431 1.00 0.00 C ATOM 176 OE1 GLN A 11 -6.405 1.878 4.186 1.00 0.00 O ATOM 177 NE2 GLN A 11 -5.260 0.579 5.515 1.00 0.00 N ATOM 0 H GLN A 11 -5.358 0.627 0.506 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.748 1.444 1.419 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.172 -0.080 2.276 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.700 -0.652 3.036 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.242 1.453 4.049 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.235 2.333 2.904 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.387 0.093 5.722 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.051 0.502 6.155 1.00 0.00 H new ATOM 186 N ARG A 12 -2.940 -1.625 0.270 1.00 0.00 N ATOM 187 CA ARG A 12 -2.076 -2.772 -0.148 1.00 0.00 C ATOM 188 C ARG A 12 -1.039 -2.305 -1.178 1.00 0.00 C ATOM 189 O ARG A 12 0.104 -2.722 -1.147 1.00 0.00 O ATOM 190 CB ARG A 12 -3.034 -3.789 -0.773 1.00 0.00 C ATOM 191 CG ARG A 12 -3.596 -4.704 0.319 1.00 0.00 C ATOM 192 CD ARG A 12 -4.649 -5.640 -0.285 1.00 0.00 C ATOM 193 NE ARG A 12 -3.881 -6.589 -1.141 1.00 0.00 N ATOM 194 CZ ARG A 12 -3.489 -7.738 -0.657 1.00 0.00 C ATOM 195 NH1 ARG A 12 -4.371 -8.662 -0.379 1.00 0.00 N ATOM 196 NH2 ARG A 12 -2.217 -7.961 -0.452 1.00 0.00 N ATOM 0 H ARG A 12 -3.928 -1.723 0.037 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.524 -3.198 0.690 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.847 -3.272 -1.283 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.512 -4.381 -1.525 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.792 -5.287 0.768 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.040 -4.106 1.115 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.199 -6.168 0.493 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.381 -5.084 -0.871 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.661 -6.341 -2.106 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.363 -8.485 -0.540 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.068 -9.560 -0.001 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.531 -7.238 -0.670 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.911 -8.858 -0.074 1.00 0.00 H new ATOM 210 N TRP A 13 -1.431 -1.437 -2.083 1.00 0.00 N ATOM 211 CA TRP A 13 -0.468 -0.931 -3.111 1.00 0.00 C ATOM 212 C TRP A 13 0.665 -0.157 -2.416 1.00 0.00 C ATOM 213 O TRP A 13 1.828 -0.367 -2.697 1.00 0.00 O ATOM 214 CB TRP A 13 -1.312 -0.038 -4.053 1.00 0.00 C ATOM 215 CG TRP A 13 -0.770 1.363 -4.119 1.00 0.00 C ATOM 216 CD1 TRP A 13 -1.416 2.462 -3.670 1.00 0.00 C ATOM 217 CD2 TRP A 13 0.504 1.828 -4.657 1.00 0.00 C ATOM 218 NE1 TRP A 13 -0.621 3.572 -3.895 1.00 0.00 N ATOM 219 CE2 TRP A 13 0.573 3.232 -4.500 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.595 1.175 -5.255 1.00 0.00 C ATOM 221 CZ2 TRP A 13 1.685 3.962 -4.923 1.00 0.00 C ATOM 222 CZ3 TRP A 13 2.716 1.906 -5.683 1.00 0.00 C ATOM 223 CH2 TRP A 13 2.760 3.297 -5.517 1.00 0.00 C ATOM 0 H TRP A 13 -2.376 -1.059 -2.153 1.00 0.00 H new ATOM 0 HA TRP A 13 0.016 -1.726 -3.679 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.324 -0.472 -5.053 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.344 -0.013 -3.704 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.393 2.472 -3.211 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -0.885 4.525 -3.645 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.572 0.103 -5.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.714 5.034 -4.792 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.548 1.393 -6.142 1.00 0.00 H new ATOM 0 HH2 TRP A 13 3.624 3.854 -5.848 1.00 0.00 H new ATOM 234 N GLU A 14 0.331 0.720 -1.501 1.00 0.00 N ATOM 235 CA GLU A 14 1.392 1.487 -0.782 1.00 0.00 C ATOM 236 C GLU A 14 2.160 0.550 0.158 1.00 0.00 C ATOM 237 O GLU A 14 3.361 0.665 0.312 1.00 0.00 O ATOM 238 CB GLU A 14 0.648 2.571 0.000 1.00 0.00 C ATOM 239 CG GLU A 14 0.377 3.759 -0.929 1.00 0.00 C ATOM 240 CD GLU A 14 0.518 5.071 -0.153 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.618 5.365 0.288 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.477 5.764 -0.016 1.00 0.00 O ATOM 0 H GLU A 14 -0.626 0.936 -1.223 1.00 0.00 H new ATOM 0 HA GLU A 14 2.125 1.925 -1.459 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.290 2.177 0.390 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.241 2.891 0.857 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.076 3.744 -1.765 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.626 3.681 -1.350 1.00 0.00 H new ATOM 249 N ASN A 15 1.475 -0.393 0.768 1.00 0.00 N ATOM 250 CA ASN A 15 2.169 -1.359 1.674 1.00 0.00 C ATOM 251 C ASN A 15 3.272 -2.076 0.889 1.00 0.00 C ATOM 252 O ASN A 15 4.405 -2.144 1.322 1.00 0.00 O ATOM 253 CB ASN A 15 1.088 -2.352 2.122 1.00 0.00 C ATOM 254 CG ASN A 15 1.521 -3.033 3.424 1.00 0.00 C ATOM 255 OD1 ASN A 15 0.875 -2.886 4.442 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.596 -3.775 3.437 1.00 0.00 N ATOM 0 H ASN A 15 0.469 -0.532 0.676 1.00 0.00 H new ATOM 0 HA ASN A 15 2.634 -0.873 2.531 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.141 -1.832 2.269 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.923 -3.100 1.346 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.891 -4.230 4.301 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.140 -3.900 2.583 1.00 0.00 H new ATOM 263 N TRP A 16 2.949 -2.586 -0.277 1.00 0.00 N ATOM 264 CA TRP A 16 3.979 -3.274 -1.112 1.00 0.00 C ATOM 265 C TRP A 16 4.975 -2.234 -1.643 1.00 0.00 C ATOM 266 O TRP A 16 6.170 -2.462 -1.660 1.00 0.00 O ATOM 267 CB TRP A 16 3.205 -3.929 -2.267 1.00 0.00 C ATOM 268 CG TRP A 16 4.118 -4.121 -3.438 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.002 -5.136 -3.577 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.264 -3.287 -4.623 1.00 0.00 C ATOM 271 NE1 TRP A 16 5.678 -4.980 -4.772 1.00 0.00 N ATOM 272 CE2 TRP A 16 5.258 -3.856 -5.454 1.00 0.00 C ATOM 273 CE3 TRP A 16 3.635 -2.103 -5.055 1.00 0.00 C ATOM 274 CZ2 TRP A 16 5.617 -3.273 -6.669 1.00 0.00 C ATOM 275 CZ3 TRP A 16 3.994 -1.515 -6.279 1.00 0.00 C ATOM 276 CH2 TRP A 16 4.984 -2.098 -7.083 1.00 0.00 C ATOM 0 H TRP A 16 2.014 -2.554 -0.684 1.00 0.00 H new ATOM 0 HA TRP A 16 4.546 -4.016 -0.551 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.799 -4.889 -1.948 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.359 -3.304 -2.552 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.154 -5.937 -2.869 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.399 -5.618 -5.109 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.873 -1.645 -4.442 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.379 -3.726 -7.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.505 -0.608 -6.603 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.257 -1.639 -8.022 1.00 0.00 H new ATOM 287 N PHE A 17 4.484 -1.093 -2.069 1.00 0.00 N ATOM 288 CA PHE A 17 5.388 -0.025 -2.590 1.00 0.00 C ATOM 289 C PHE A 17 6.448 0.305 -1.534 1.00 0.00 C ATOM 290 O PHE A 17 7.629 0.165 -1.770 1.00 0.00 O ATOM 291 CB PHE A 17 4.470 1.178 -2.848 1.00 0.00 C ATOM 292 CG PHE A 17 5.294 2.416 -3.115 1.00 0.00 C ATOM 293 CD1 PHE A 17 5.970 2.559 -4.332 1.00 0.00 C ATOM 294 CD2 PHE A 17 5.378 3.421 -2.145 1.00 0.00 C ATOM 295 CE1 PHE A 17 6.731 3.707 -4.579 1.00 0.00 C ATOM 296 CE2 PHE A 17 6.138 4.569 -2.391 1.00 0.00 C ATOM 297 CZ PHE A 17 6.815 4.712 -3.608 1.00 0.00 C ATOM 0 H PHE A 17 3.492 -0.858 -2.077 1.00 0.00 H new ATOM 0 HA PHE A 17 5.920 -0.320 -3.495 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.821 0.973 -3.700 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.823 1.342 -1.986 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.904 1.783 -5.081 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.856 3.310 -1.206 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.253 3.818 -5.518 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.203 5.345 -1.642 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.402 5.598 -3.798 1.00 0.00 H new ATOM 307 N TRP A 18 6.028 0.721 -0.365 1.00 0.00 N ATOM 308 CA TRP A 18 7.010 1.045 0.716 1.00 0.00 C ATOM 309 C TRP A 18 7.823 -0.204 1.082 1.00 0.00 C ATOM 310 O TRP A 18 8.986 -0.109 1.418 1.00 0.00 O ATOM 311 CB TRP A 18 6.167 1.514 1.905 1.00 0.00 C ATOM 312 CG TRP A 18 5.650 2.894 1.638 1.00 0.00 C ATOM 313 CD1 TRP A 18 4.349 3.259 1.698 1.00 0.00 C ATOM 314 CD2 TRP A 18 6.395 4.092 1.269 1.00 0.00 C ATOM 315 NE1 TRP A 18 4.247 4.604 1.388 1.00 0.00 N ATOM 316 CE2 TRP A 18 5.481 5.161 1.117 1.00 0.00 C ATOM 317 CE3 TRP A 18 7.761 4.352 1.053 1.00 0.00 C ATOM 318 CZ2 TRP A 18 5.906 6.442 0.764 1.00 0.00 C ATOM 319 CZ3 TRP A 18 8.192 5.640 0.697 1.00 0.00 C ATOM 320 CH2 TRP A 18 7.266 6.683 0.553 1.00 0.00 C ATOM 0 H TRP A 18 5.048 0.850 -0.112 1.00 0.00 H new ATOM 0 HA TRP A 18 7.724 1.809 0.408 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.336 0.828 2.068 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.768 1.509 2.815 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.525 2.607 1.947 1.00 0.00 H new ATOM 0 HE1 TRP A 18 3.368 5.121 1.363 1.00 0.00 H new ATOM 0 HE3 TRP A 18 8.482 3.556 1.162 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 5.189 7.242 0.655 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 9.243 5.828 0.533 1.00 0.00 H new ATOM 0 HH2 TRP A 18 7.604 7.672 0.279 1.00 0.00 H new ATOM 331 N ASN A 19 7.224 -1.371 1.005 1.00 0.00 N ATOM 332 CA ASN A 19 7.971 -2.629 1.335 1.00 0.00 C ATOM 333 C ASN A 19 9.258 -2.725 0.499 1.00 0.00 C ATOM 334 O ASN A 19 10.281 -3.172 0.977 1.00 0.00 O ATOM 335 CB ASN A 19 7.015 -3.772 0.975 1.00 0.00 C ATOM 336 CG ASN A 19 7.519 -5.079 1.587 1.00 0.00 C ATOM 337 OD1 ASN A 19 7.062 -5.488 2.635 1.00 0.00 O ATOM 338 ND2 ASN A 19 8.448 -5.759 0.971 1.00 0.00 N ATOM 0 H ASN A 19 6.252 -1.506 0.728 1.00 0.00 H new ATOM 0 HA ASN A 19 8.270 -2.661 2.383 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.013 -3.550 1.342 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.943 -3.871 -0.108 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.789 -6.633 1.370 1.00 0.00 H new ATOM 0 HD22 ASN A 19 8.832 -5.416 0.091 1.00 0.00 H new ATOM 345 N VAL A 20 9.209 -2.302 -0.743 1.00 0.00 N ATOM 346 CA VAL A 20 10.431 -2.363 -1.611 1.00 0.00 C ATOM 347 C VAL A 20 11.075 -0.970 -1.747 1.00 0.00 C ATOM 348 O VAL A 20 12.267 -0.853 -1.959 1.00 0.00 O ATOM 349 CB VAL A 20 9.953 -2.878 -2.982 1.00 0.00 C ATOM 350 CG1 VAL A 20 9.407 -4.301 -2.838 1.00 0.00 C ATOM 351 CG2 VAL A 20 8.848 -1.973 -3.543 1.00 0.00 C ATOM 0 H VAL A 20 8.378 -1.918 -1.193 1.00 0.00 H new ATOM 0 HA VAL A 20 11.189 -3.018 -1.182 1.00 0.00 H new ATOM 0 HB VAL A 20 10.801 -2.872 -3.666 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.070 -4.661 -3.810 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.193 -4.956 -2.461 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.569 -4.300 -2.141 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.523 -2.353 -4.512 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.002 -1.962 -2.855 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.232 -0.960 -3.661 1.00 0.00 H new ATOM 361 N THR A 21 10.297 0.082 -1.631 1.00 0.00 N ATOM 362 CA THR A 21 10.866 1.463 -1.760 1.00 0.00 C ATOM 363 C THR A 21 11.689 1.833 -0.519 1.00 0.00 C ATOM 364 O THR A 21 12.725 2.462 -0.623 1.00 0.00 O ATOM 365 CB THR A 21 9.649 2.393 -1.895 1.00 0.00 C ATOM 366 OG1 THR A 21 8.915 2.054 -3.065 1.00 0.00 O ATOM 367 CG2 THR A 21 10.114 3.850 -1.989 1.00 0.00 C ATOM 0 H THR A 21 9.293 0.044 -1.453 1.00 0.00 H new ATOM 0 HA THR A 21 11.538 1.543 -2.615 1.00 0.00 H new ATOM 0 HB THR A 21 9.012 2.274 -1.019 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.399 1.237 -2.902 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.247 4.503 -2.084 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.669 4.113 -1.089 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.757 3.971 -2.861 1.00 0.00 H new ATOM 375 N LEU A 22 11.234 1.452 0.648 1.00 0.00 N ATOM 376 CA LEU A 22 11.988 1.787 1.902 1.00 0.00 C ATOM 377 C LEU A 22 13.375 1.134 1.898 1.00 0.00 C ATOM 378 O LEU A 22 14.332 1.699 2.392 1.00 0.00 O ATOM 379 CB LEU A 22 11.141 1.237 3.056 1.00 0.00 C ATOM 380 CG LEU A 22 9.943 2.160 3.312 1.00 0.00 C ATOM 381 CD1 LEU A 22 9.032 1.534 4.371 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.437 3.521 3.813 1.00 0.00 C ATOM 0 H LEU A 22 10.373 0.923 0.790 1.00 0.00 H new ATOM 0 HA LEU A 22 12.148 2.861 1.993 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.792 0.233 2.816 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.748 1.156 3.958 1.00 0.00 H new ATOM 0 HG LEU A 22 9.389 2.293 2.383 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.181 2.190 4.553 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.675 0.566 4.018 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.590 1.399 5.297 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.583 4.174 3.994 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.994 3.387 4.740 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.086 3.972 3.062 1.00 0.00 H new ATOM 394 N ARG A 23 13.494 -0.045 1.343 1.00 0.00 N ATOM 395 CA ARG A 23 14.822 -0.731 1.307 1.00 0.00 C ATOM 396 C ARG A 23 15.236 -1.016 -0.148 1.00 0.00 C ATOM 397 O ARG A 23 15.094 -2.126 -0.629 1.00 0.00 O ATOM 398 CB ARG A 23 14.623 -2.036 2.088 1.00 0.00 C ATOM 399 CG ARG A 23 15.035 -1.833 3.551 1.00 0.00 C ATOM 400 CD ARG A 23 15.927 -2.995 3.998 1.00 0.00 C ATOM 401 NE ARG A 23 15.848 -3.000 5.490 1.00 0.00 N ATOM 402 CZ ARG A 23 16.911 -2.734 6.203 1.00 0.00 C ATOM 403 NH1 ARG A 23 18.003 -3.434 6.036 1.00 0.00 N ATOM 404 NH2 ARG A 23 16.879 -1.770 7.088 1.00 0.00 N ATOM 0 H ARG A 23 12.728 -0.563 0.913 1.00 0.00 H new ATOM 0 HA ARG A 23 15.614 -0.121 1.742 1.00 0.00 H new ATOM 0 HB2 ARG A 23 13.580 -2.347 2.034 1.00 0.00 H new ATOM 0 HB3 ARG A 23 15.217 -2.833 1.640 1.00 0.00 H new ATOM 0 HG2 ARG A 23 15.568 -0.889 3.662 1.00 0.00 H new ATOM 0 HG3 ARG A 23 14.150 -1.776 4.184 1.00 0.00 H new ATOM 0 HD2 ARG A 23 15.579 -3.941 3.582 1.00 0.00 H new ATOM 0 HD3 ARG A 23 16.954 -2.856 3.659 1.00 0.00 H new ATOM 0 HE ARG A 23 14.964 -3.211 5.953 1.00 0.00 H new ATOM 0 HH11 ARG A 23 18.026 -4.188 5.349 1.00 0.00 H new ATOM 0 HH12 ARG A 23 18.832 -3.226 6.592 1.00 0.00 H new ATOM 0 HH21 ARG A 23 16.025 -1.228 7.221 1.00 0.00 H new ATOM 0 HH22 ARG A 23 17.708 -1.561 7.645 1.00 0.00 H new ATOM 418 N PRO A 24 15.743 0.005 -0.804 1.00 0.00 N ATOM 419 CA PRO A 24 16.189 -0.136 -2.214 1.00 0.00 C ATOM 420 C PRO A 24 17.547 -0.857 -2.274 1.00 0.00 C ATOM 421 O PRO A 24 18.567 -0.263 -2.581 1.00 0.00 O ATOM 422 CB PRO A 24 16.309 1.308 -2.697 1.00 0.00 C ATOM 423 CG PRO A 24 16.543 2.121 -1.462 1.00 0.00 C ATOM 424 CD PRO A 24 15.938 1.372 -0.300 1.00 0.00 C ATOM 0 HA PRO A 24 15.507 -0.726 -2.827 1.00 0.00 H new ATOM 0 HB2 PRO A 24 17.132 1.419 -3.403 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.403 1.627 -3.212 1.00 0.00 H new ATOM 0 HG2 PRO A 24 17.610 2.277 -1.303 1.00 0.00 H new ATOM 0 HG3 PRO A 24 16.088 3.107 -1.561 1.00 0.00 H new ATOM 0 HD2 PRO A 24 16.598 1.385 0.567 1.00 0.00 H new ATOM 0 HD3 PRO A 24 14.994 1.819 0.012 1.00 0.00 H new ATOM 432 N GLU A 25 17.564 -2.133 -1.979 1.00 0.00 N ATOM 433 CA GLU A 25 18.845 -2.903 -2.010 1.00 0.00 C ATOM 434 C GLU A 25 18.784 -3.998 -3.086 1.00 0.00 C ATOM 435 O GLU A 25 17.925 -3.985 -3.949 1.00 0.00 O ATOM 436 CB GLU A 25 18.976 -3.510 -0.604 1.00 0.00 C ATOM 437 CG GLU A 25 17.991 -4.675 -0.434 1.00 0.00 C ATOM 438 CD GLU A 25 17.671 -4.874 1.051 1.00 0.00 C ATOM 439 OE1 GLU A 25 18.595 -5.115 1.813 1.00 0.00 O ATOM 440 OE2 GLU A 25 16.507 -4.784 1.401 1.00 0.00 O ATOM 0 H GLU A 25 16.742 -2.677 -1.717 1.00 0.00 H new ATOM 0 HA GLU A 25 19.702 -2.277 -2.258 1.00 0.00 H new ATOM 0 HB2 GLU A 25 19.996 -3.861 -0.445 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.781 -2.747 0.149 1.00 0.00 H new ATOM 0 HG2 GLU A 25 17.075 -4.472 -0.988 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.419 -5.588 -0.848 1.00 0.00 H new ATOM 447 N ARG A 26 19.689 -4.946 -3.037 1.00 0.00 N ATOM 448 CA ARG A 26 19.687 -6.045 -4.052 1.00 0.00 C ATOM 449 C ARG A 26 19.454 -7.399 -3.369 1.00 0.00 C ATOM 450 O ARG A 26 20.068 -7.644 -2.341 1.00 0.00 O ATOM 451 CB ARG A 26 21.076 -5.995 -4.698 1.00 0.00 C ATOM 452 CG ARG A 26 20.954 -6.271 -6.200 1.00 0.00 C ATOM 453 CD ARG A 26 20.516 -4.994 -6.924 1.00 0.00 C ATOM 454 NE ARG A 26 20.138 -5.438 -8.297 1.00 0.00 N ATOM 455 CZ ARG A 26 18.882 -5.457 -8.656 1.00 0.00 C ATOM 456 NH1 ARG A 26 18.157 -6.522 -8.436 1.00 0.00 N ATOM 457 NH2 ARG A 26 18.354 -4.411 -9.237 1.00 0.00 N ATOM 458 OXT ARG A 26 18.664 -8.169 -3.888 1.00 0.00 O ATOM 0 H ARG A 26 20.429 -5.006 -2.337 1.00 0.00 H new ATOM 0 HA ARG A 26 18.893 -5.924 -4.789 1.00 0.00 H new ATOM 0 HB2 ARG A 26 21.530 -5.018 -4.533 1.00 0.00 H new ATOM 0 HB3 ARG A 26 21.731 -6.733 -4.234 1.00 0.00 H new ATOM 0 HG2 ARG A 26 21.910 -6.616 -6.595 1.00 0.00 H new ATOM 0 HG3 ARG A 26 20.231 -7.067 -6.376 1.00 0.00 H new ATOM 0 HD2 ARG A 26 19.675 -4.522 -6.417 1.00 0.00 H new ATOM 0 HD3 ARG A 26 21.322 -4.261 -6.954 1.00 0.00 H new ATOM 0 HE ARG A 26 20.861 -5.727 -8.956 1.00 0.00 H new ATOM 0 HH11 ARG A 26 18.572 -7.337 -7.984 1.00 0.00 H new ATOM 0 HH12 ARG A 26 17.176 -6.538 -8.716 1.00 0.00 H new ATOM 0 HH21 ARG A 26 18.923 -3.582 -9.409 1.00 0.00 H new ATOM 0 HH22 ARG A 26 17.374 -4.424 -9.518 1.00 0.00 H new TER 472 ARG A 26