USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 27:sc= -0.394 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 110:sc= 0.0945 USER MOD Single : A 8 TYR OH : rot 150:sc= 1.07 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.261 X(o=-0.26,f=-0.03) USER MOD Single : A 19 ASN : amide:sc= -0.0269 X(o=-0.027,f=0) USER MOD Single : A 21 THR OG1 : rot 97:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -19.974 0.958 -6.424 1.00 0.00 N ATOM 2 CA ARG A 1 -20.541 1.385 -5.109 1.00 0.00 C ATOM 3 C ARG A 1 -19.726 0.772 -3.959 1.00 0.00 C ATOM 4 O ARG A 1 -20.163 -0.150 -3.297 1.00 0.00 O ATOM 5 CB ARG A 1 -21.980 0.855 -5.105 1.00 0.00 C ATOM 6 CG ARG A 1 -22.787 1.560 -4.010 1.00 0.00 C ATOM 7 CD ARG A 1 -24.267 1.601 -4.407 1.00 0.00 C ATOM 8 NE ARG A 1 -24.851 0.333 -3.876 1.00 0.00 N ATOM 9 CZ ARG A 1 -25.030 -0.689 -4.670 1.00 0.00 C ATOM 10 NH1 ARG A 1 -26.074 -0.727 -5.459 1.00 0.00 N ATOM 11 NH2 ARG A 1 -24.167 -1.671 -4.674 1.00 0.00 N ATOM 0 H1 ARG A 1 -20.532 1.377 -7.195 1.00 0.00 H new ATOM 0 H2 ARG A 1 -18.987 1.278 -6.497 1.00 0.00 H new ATOM 0 H3 ARG A 1 -20.008 -0.079 -6.497 1.00 0.00 H new ATOM 0 HA ARG A 1 -20.511 2.466 -4.973 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -22.443 1.024 -6.077 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -21.981 -0.222 -4.935 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -22.669 1.035 -3.062 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -22.412 2.573 -3.862 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -24.765 2.472 -3.981 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -24.383 1.665 -5.489 1.00 0.00 H new ATOM 0 HE ARG A 1 -25.110 0.265 -2.892 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -26.746 0.040 -5.453 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -26.215 -1.524 -6.080 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -23.355 -1.639 -4.058 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -24.306 -2.469 -5.293 1.00 0.00 H new ATOM 24 N SER A 2 -18.543 1.281 -3.720 1.00 0.00 N ATOM 25 CA SER A 2 -17.700 0.731 -2.616 1.00 0.00 C ATOM 26 C SER A 2 -16.927 1.853 -1.923 1.00 0.00 C ATOM 27 O SER A 2 -16.287 2.666 -2.563 1.00 0.00 O ATOM 28 CB SER A 2 -16.734 -0.238 -3.294 1.00 0.00 C ATOM 29 OG SER A 2 -17.289 -1.545 -3.273 1.00 0.00 O ATOM 0 H SER A 2 -18.126 2.052 -4.241 1.00 0.00 H new ATOM 0 HA SER A 2 -18.302 0.241 -1.851 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.549 0.074 -4.322 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.773 -0.230 -2.780 1.00 0.00 H new ATOM 0 HG SER A 2 -18.267 -1.485 -3.240 1.00 0.00 H new ATOM 35 N ALA A 3 -16.985 1.901 -0.618 1.00 0.00 N ATOM 36 CA ALA A 3 -16.254 2.967 0.133 1.00 0.00 C ATOM 37 C ALA A 3 -15.020 2.385 0.838 1.00 0.00 C ATOM 38 O ALA A 3 -14.003 3.042 0.962 1.00 0.00 O ATOM 39 CB ALA A 3 -17.261 3.488 1.160 1.00 0.00 C ATOM 0 H ALA A 3 -17.509 1.246 -0.037 1.00 0.00 H new ATOM 0 HA ALA A 3 -15.893 3.756 -0.527 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -16.800 4.277 1.754 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -18.134 3.886 0.644 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -17.568 2.673 1.815 1.00 0.00 H new ATOM 45 N LEU A 4 -15.105 1.161 1.306 1.00 0.00 N ATOM 46 CA LEU A 4 -13.937 0.540 2.011 1.00 0.00 C ATOM 47 C LEU A 4 -13.245 -0.514 1.131 1.00 0.00 C ATOM 48 O LEU A 4 -12.148 -0.947 1.428 1.00 0.00 O ATOM 49 CB LEU A 4 -14.527 -0.108 3.273 1.00 0.00 C ATOM 50 CG LEU A 4 -15.440 -1.282 2.891 1.00 0.00 C ATOM 51 CD1 LEU A 4 -14.946 -2.559 3.574 1.00 0.00 C ATOM 52 CD2 LEU A 4 -16.872 -0.985 3.343 1.00 0.00 C ATOM 0 H LEU A 4 -15.931 0.567 1.230 1.00 0.00 H new ATOM 0 HA LEU A 4 -13.174 1.281 2.248 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -13.723 -0.459 3.920 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -15.092 0.632 3.840 1.00 0.00 H new ATOM 0 HG LEU A 4 -15.420 -1.417 1.810 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -15.595 -3.391 3.302 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -13.927 -2.773 3.252 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -14.964 -2.423 4.655 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -17.520 -1.819 3.072 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -16.891 -0.848 4.424 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -17.226 -0.077 2.856 1.00 0.00 H new ATOM 64 N VAL A 5 -13.871 -0.929 0.057 1.00 0.00 N ATOM 65 CA VAL A 5 -13.240 -1.958 -0.832 1.00 0.00 C ATOM 66 C VAL A 5 -12.013 -1.364 -1.536 1.00 0.00 C ATOM 67 O VAL A 5 -10.942 -1.939 -1.514 1.00 0.00 O ATOM 68 CB VAL A 5 -14.324 -2.342 -1.849 1.00 0.00 C ATOM 69 CG1 VAL A 5 -13.790 -3.429 -2.787 1.00 0.00 C ATOM 70 CG2 VAL A 5 -15.558 -2.876 -1.113 1.00 0.00 C ATOM 0 H VAL A 5 -14.789 -0.602 -0.243 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.894 -2.828 -0.274 1.00 0.00 H new ATOM 0 HB VAL A 5 -14.597 -1.460 -2.428 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -14.562 -3.699 -3.508 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -12.914 -3.054 -3.317 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -13.513 -4.308 -2.205 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -16.325 -3.147 -1.838 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -15.282 -3.755 -0.530 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -15.946 -2.106 -0.446 1.00 0.00 H new ATOM 80 N ASN A 6 -12.161 -0.213 -2.152 1.00 0.00 N ATOM 81 CA ASN A 6 -10.998 0.425 -2.848 1.00 0.00 C ATOM 82 C ASN A 6 -9.922 0.814 -1.827 1.00 0.00 C ATOM 83 O ASN A 6 -8.742 0.684 -2.087 1.00 0.00 O ATOM 84 CB ASN A 6 -11.572 1.669 -3.536 1.00 0.00 C ATOM 85 CG ASN A 6 -10.654 2.094 -4.686 1.00 0.00 C ATOM 86 OD1 ASN A 6 -9.685 2.795 -4.477 1.00 0.00 O ATOM 87 ND2 ASN A 6 -10.918 1.696 -5.902 1.00 0.00 N ATOM 0 H ASN A 6 -13.035 0.310 -2.202 1.00 0.00 H new ATOM 0 HA ASN A 6 -10.526 -0.247 -3.565 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.572 1.458 -3.915 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.669 2.482 -2.816 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.311 1.974 -6.673 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.731 1.107 -6.081 1.00 0.00 H new ATOM 94 N SER A 7 -10.318 1.279 -0.663 1.00 0.00 N ATOM 95 CA SER A 7 -9.315 1.661 0.382 1.00 0.00 C ATOM 96 C SER A 7 -8.495 0.430 0.787 1.00 0.00 C ATOM 97 O SER A 7 -7.286 0.488 0.893 1.00 0.00 O ATOM 98 CB SER A 7 -10.135 2.174 1.565 1.00 0.00 C ATOM 99 OG SER A 7 -10.818 3.360 1.181 1.00 0.00 O ATOM 0 H SER A 7 -11.293 1.410 -0.393 1.00 0.00 H new ATOM 0 HA SER A 7 -8.613 2.415 0.026 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.850 1.415 1.884 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.483 2.375 2.415 1.00 0.00 H new ATOM 0 HG SER A 7 -11.779 3.179 1.119 1.00 0.00 H new ATOM 105 N TYR A 8 -9.150 -0.690 0.992 1.00 0.00 N ATOM 106 CA TYR A 8 -8.417 -1.939 1.366 1.00 0.00 C ATOM 107 C TYR A 8 -7.433 -2.306 0.244 1.00 0.00 C ATOM 108 O TYR A 8 -6.307 -2.693 0.494 1.00 0.00 O ATOM 109 CB TYR A 8 -9.515 -3.003 1.516 1.00 0.00 C ATOM 110 CG TYR A 8 -8.924 -4.393 1.423 1.00 0.00 C ATOM 111 CD1 TYR A 8 -8.202 -4.922 2.499 1.00 0.00 C ATOM 112 CD2 TYR A 8 -9.109 -5.155 0.263 1.00 0.00 C ATOM 113 CE1 TYR A 8 -7.661 -6.210 2.414 1.00 0.00 C ATOM 114 CE2 TYR A 8 -8.570 -6.444 0.179 1.00 0.00 C ATOM 115 CZ TYR A 8 -7.847 -6.971 1.253 1.00 0.00 C ATOM 116 OH TYR A 8 -7.320 -8.244 1.170 1.00 0.00 O ATOM 0 H TYR A 8 -10.162 -0.791 0.916 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.832 -1.839 2.280 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -10.020 -2.880 2.474 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -10.268 -2.869 0.739 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -8.062 -4.336 3.395 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.668 -4.748 -0.567 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.101 -6.617 3.243 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.713 -7.032 -0.716 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.885 -8.795 0.589 1.00 0.00 H new ATOM 126 N LEU A 9 -7.856 -2.169 -0.988 1.00 0.00 N ATOM 127 CA LEU A 9 -6.961 -2.490 -2.140 1.00 0.00 C ATOM 128 C LEU A 9 -5.861 -1.427 -2.262 1.00 0.00 C ATOM 129 O LEU A 9 -4.718 -1.736 -2.543 1.00 0.00 O ATOM 130 CB LEU A 9 -7.879 -2.471 -3.371 1.00 0.00 C ATOM 131 CG LEU A 9 -7.782 -3.806 -4.121 1.00 0.00 C ATOM 132 CD1 LEU A 9 -6.380 -3.964 -4.716 1.00 0.00 C ATOM 133 CD2 LEU A 9 -8.062 -4.964 -3.158 1.00 0.00 C ATOM 0 H LEU A 9 -8.789 -1.847 -1.246 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.459 -3.451 -2.025 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.909 -2.292 -3.063 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.597 -1.652 -4.032 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.519 -3.818 -4.924 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.315 -4.913 -5.248 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.185 -3.146 -5.409 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.641 -3.946 -3.915 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.992 -5.910 -3.696 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.330 -4.951 -2.350 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.064 -4.857 -2.742 1.00 0.00 H new ATOM 145 N TRP A 10 -6.203 -0.179 -2.045 1.00 0.00 N ATOM 146 CA TRP A 10 -5.187 0.913 -2.139 1.00 0.00 C ATOM 147 C TRP A 10 -4.120 0.737 -1.047 1.00 0.00 C ATOM 148 O TRP A 10 -2.938 0.816 -1.314 1.00 0.00 O ATOM 149 CB TRP A 10 -5.975 2.216 -1.937 1.00 0.00 C ATOM 150 CG TRP A 10 -5.053 3.309 -1.488 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.192 3.981 -2.286 1.00 0.00 C ATOM 152 CD2 TRP A 10 -4.883 3.857 -0.149 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.503 4.905 -1.521 1.00 0.00 N ATOM 154 CE2 TRP A 10 -3.896 4.869 -0.198 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.487 3.578 1.091 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.519 5.578 0.942 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -5.109 4.290 2.241 1.00 0.00 C ATOM 158 CH2 TRP A 10 -4.127 5.288 2.166 1.00 0.00 C ATOM 0 H TRP A 10 -7.146 0.129 -1.806 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.661 0.910 -3.094 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.465 2.502 -2.868 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.760 2.065 -1.196 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.064 3.822 -3.347 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.791 5.536 -1.889 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.245 2.812 1.159 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.762 6.346 0.879 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.577 4.068 3.188 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.841 5.832 3.054 1.00 0.00 H new ATOM 169 N GLN A 11 -4.530 0.503 0.179 1.00 0.00 N ATOM 170 CA GLN A 11 -3.534 0.324 1.287 1.00 0.00 C ATOM 171 C GLN A 11 -2.532 -0.784 0.931 1.00 0.00 C ATOM 172 O GLN A 11 -1.349 -0.662 1.186 1.00 0.00 O ATOM 173 CB GLN A 11 -4.355 -0.070 2.521 1.00 0.00 C ATOM 174 CG GLN A 11 -4.267 1.040 3.574 1.00 0.00 C ATOM 175 CD GLN A 11 -3.017 0.839 4.437 1.00 0.00 C ATOM 176 OE1 GLN A 11 -2.979 -0.036 5.280 1.00 0.00 O ATOM 177 NE2 GLN A 11 -1.984 1.617 4.262 1.00 0.00 N ATOM 0 H GLN A 11 -5.508 0.428 0.460 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.956 1.232 1.462 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.395 -0.237 2.240 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.982 -1.007 2.934 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.231 2.014 3.086 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.158 1.030 4.201 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.013 2.352 3.555 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.148 1.490 4.832 1.00 0.00 H new ATOM 186 N ARG A 12 -3.000 -1.858 0.339 1.00 0.00 N ATOM 187 CA ARG A 12 -2.077 -2.973 -0.043 1.00 0.00 C ATOM 188 C ARG A 12 -1.116 -2.515 -1.148 1.00 0.00 C ATOM 189 O ARG A 12 0.061 -2.819 -1.115 1.00 0.00 O ATOM 190 CB ARG A 12 -2.987 -4.098 -0.547 1.00 0.00 C ATOM 191 CG ARG A 12 -3.352 -5.019 0.620 1.00 0.00 C ATOM 192 CD ARG A 12 -4.587 -5.849 0.254 1.00 0.00 C ATOM 193 NE ARG A 12 -4.259 -7.241 0.683 1.00 0.00 N ATOM 194 CZ ARG A 12 -4.182 -8.196 -0.203 1.00 0.00 C ATOM 195 NH1 ARG A 12 -3.065 -8.394 -0.853 1.00 0.00 N ATOM 196 NH2 ARG A 12 -5.223 -8.950 -0.438 1.00 0.00 N ATOM 0 H ARG A 12 -3.981 -2.010 0.104 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.461 -3.299 0.795 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.890 -3.679 -0.990 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.483 -4.666 -1.329 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.515 -5.677 0.852 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.551 -4.428 1.514 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.477 -5.478 0.763 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.790 -5.803 -0.816 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.095 -7.446 1.669 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.255 -7.802 -0.667 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.003 -9.140 -1.546 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.093 -8.791 0.071 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.166 -9.697 -1.130 1.00 0.00 H new ATOM 210 N TRP A 13 -1.605 -1.779 -2.121 1.00 0.00 N ATOM 211 CA TRP A 13 -0.708 -1.295 -3.221 1.00 0.00 C ATOM 212 C TRP A 13 0.419 -0.433 -2.625 1.00 0.00 C ATOM 213 O TRP A 13 1.580 -0.610 -2.943 1.00 0.00 O ATOM 214 CB TRP A 13 -1.631 -0.499 -4.176 1.00 0.00 C ATOM 215 CG TRP A 13 -1.205 0.938 -4.296 1.00 0.00 C ATOM 216 CD1 TRP A 13 -1.916 1.996 -3.843 1.00 0.00 C ATOM 217 CD2 TRP A 13 0.001 1.489 -4.906 1.00 0.00 C ATOM 218 NE1 TRP A 13 -1.224 3.158 -4.130 1.00 0.00 N ATOM 219 CE2 TRP A 13 -0.037 2.898 -4.786 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.112 0.908 -5.544 1.00 0.00 C ATOM 221 CZ2 TRP A 13 0.991 3.703 -5.279 1.00 0.00 C ATOM 222 CZ3 TRP A 13 2.148 1.716 -6.043 1.00 0.00 C ATOM 223 CH2 TRP A 13 2.087 3.110 -5.910 1.00 0.00 C ATOM 0 H TRP A 13 -2.581 -1.494 -2.200 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.212 -2.101 -3.762 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.622 -0.964 -5.162 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.657 -0.545 -3.811 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.870 1.942 -3.339 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.550 4.093 -3.887 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.169 -0.165 -5.651 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 0.939 4.777 -5.173 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 2.996 1.260 -6.532 1.00 0.00 H new ATOM 0 HH2 TRP A 13 2.887 3.725 -6.295 1.00 0.00 H new ATOM 234 N GLU A 14 0.084 0.484 -1.752 1.00 0.00 N ATOM 235 CA GLU A 14 1.135 1.343 -1.126 1.00 0.00 C ATOM 236 C GLU A 14 1.977 0.515 -0.150 1.00 0.00 C ATOM 237 O GLU A 14 3.179 0.686 -0.060 1.00 0.00 O ATOM 238 CB GLU A 14 0.371 2.445 -0.390 1.00 0.00 C ATOM 239 CG GLU A 14 0.246 3.666 -1.305 1.00 0.00 C ATOM 240 CD GLU A 14 0.312 4.946 -0.470 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.350 5.192 0.125 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.675 5.663 -0.445 1.00 0.00 O ATOM 0 H GLU A 14 -0.870 0.675 -1.446 1.00 0.00 H new ATOM 0 HA GLU A 14 1.823 1.759 -1.863 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.618 2.089 -0.102 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.893 2.715 0.528 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.047 3.661 -2.045 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.695 3.626 -1.854 1.00 0.00 H new ATOM 249 N ASN A 15 1.356 -0.393 0.569 1.00 0.00 N ATOM 250 CA ASN A 15 2.120 -1.249 1.530 1.00 0.00 C ATOM 251 C ASN A 15 3.279 -1.938 0.795 1.00 0.00 C ATOM 252 O ASN A 15 4.404 -1.931 1.258 1.00 0.00 O ATOM 253 CB ASN A 15 1.101 -2.276 2.052 1.00 0.00 C ATOM 254 CG ASN A 15 1.810 -3.564 2.491 1.00 0.00 C ATOM 255 OD1 ASN A 15 1.407 -4.645 2.114 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.854 -3.498 3.276 1.00 0.00 N ATOM 0 H ASN A 15 0.353 -0.577 0.530 1.00 0.00 H new ATOM 0 HA ASN A 15 2.558 -0.678 2.349 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.549 -1.854 2.892 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.373 -2.502 1.273 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.326 -4.353 3.569 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.196 -2.591 3.595 1.00 0.00 H new ATOM 263 N TRP A 16 3.014 -2.511 -0.356 1.00 0.00 N ATOM 264 CA TRP A 16 4.106 -3.177 -1.130 1.00 0.00 C ATOM 265 C TRP A 16 5.136 -2.126 -1.562 1.00 0.00 C ATOM 266 O TRP A 16 6.327 -2.323 -1.422 1.00 0.00 O ATOM 267 CB TRP A 16 3.422 -3.807 -2.352 1.00 0.00 C ATOM 268 CG TRP A 16 4.426 -3.992 -3.449 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.331 -4.996 -3.514 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.653 -3.159 -4.623 1.00 0.00 C ATOM 271 NE1 TRP A 16 6.096 -4.835 -4.654 1.00 0.00 N ATOM 272 CE2 TRP A 16 5.716 -3.718 -5.372 1.00 0.00 C ATOM 273 CE3 TRP A 16 4.045 -1.988 -5.108 1.00 0.00 C ATOM 274 CZ2 TRP A 16 6.159 -3.134 -6.559 1.00 0.00 C ATOM 275 CZ3 TRP A 16 4.488 -1.397 -6.302 1.00 0.00 C ATOM 276 CH2 TRP A 16 5.543 -1.970 -7.026 1.00 0.00 C ATOM 0 H TRP A 16 2.092 -2.545 -0.790 1.00 0.00 H new ATOM 0 HA TRP A 16 4.633 -3.930 -0.545 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.983 -4.767 -2.081 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.607 -3.169 -2.695 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.438 -5.793 -2.793 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.849 -5.464 -4.931 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.231 -1.540 -4.558 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.972 -3.579 -7.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.014 -0.497 -6.664 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.879 -1.512 -7.944 1.00 0.00 H new ATOM 287 N PHE A 17 4.675 -1.008 -2.078 1.00 0.00 N ATOM 288 CA PHE A 17 5.615 0.069 -2.513 1.00 0.00 C ATOM 289 C PHE A 17 6.575 0.409 -1.368 1.00 0.00 C ATOM 290 O PHE A 17 7.772 0.489 -1.555 1.00 0.00 O ATOM 291 CB PHE A 17 4.720 1.269 -2.850 1.00 0.00 C ATOM 292 CG PHE A 17 5.575 2.484 -3.130 1.00 0.00 C ATOM 293 CD1 PHE A 17 6.230 2.609 -4.361 1.00 0.00 C ATOM 294 CD2 PHE A 17 5.715 3.482 -2.157 1.00 0.00 C ATOM 295 CE1 PHE A 17 7.025 3.732 -4.619 1.00 0.00 C ATOM 296 CE2 PHE A 17 6.509 4.604 -2.416 1.00 0.00 C ATOM 297 CZ PHE A 17 7.164 4.729 -3.647 1.00 0.00 C ATOM 0 H PHE A 17 3.686 -0.798 -2.215 1.00 0.00 H new ATOM 0 HA PHE A 17 6.226 -0.226 -3.366 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.102 1.040 -3.718 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.043 1.473 -2.021 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.122 1.840 -5.111 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.210 3.385 -1.207 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.531 3.829 -5.568 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.617 5.374 -1.666 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.777 5.596 -3.847 1.00 0.00 H new ATOM 307 N TRP A 18 6.052 0.597 -0.182 1.00 0.00 N ATOM 308 CA TRP A 18 6.925 0.918 0.988 1.00 0.00 C ATOM 309 C TRP A 18 7.880 -0.248 1.270 1.00 0.00 C ATOM 310 O TRP A 18 9.028 -0.046 1.609 1.00 0.00 O ATOM 311 CB TRP A 18 5.965 1.133 2.164 1.00 0.00 C ATOM 312 CG TRP A 18 5.289 2.461 2.017 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.950 2.659 2.031 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.894 3.775 1.830 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.695 4.008 1.864 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.861 4.736 1.737 1.00 0.00 C ATOM 317 CE3 TRP A 18 7.226 4.219 1.733 1.00 0.00 C ATOM 318 CZ2 TRP A 18 5.139 6.092 1.553 1.00 0.00 C ATOM 319 CZ3 TRP A 18 7.508 5.582 1.549 1.00 0.00 C ATOM 320 CH2 TRP A 18 6.467 6.516 1.460 1.00 0.00 C ATOM 0 H TRP A 18 5.055 0.542 0.026 1.00 0.00 H new ATOM 0 HA TRP A 18 7.544 1.798 0.811 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.222 0.336 2.192 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.512 1.093 3.106 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.203 1.889 2.153 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.760 4.415 1.838 1.00 0.00 H new ATOM 0 HE3 TRP A 18 8.036 3.507 1.800 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.333 6.808 1.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.533 5.913 1.476 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.691 7.563 1.320 1.00 0.00 H new ATOM 331 N ASN A 19 7.419 -1.467 1.123 1.00 0.00 N ATOM 332 CA ASN A 19 8.307 -2.647 1.376 1.00 0.00 C ATOM 333 C ASN A 19 9.590 -2.560 0.533 1.00 0.00 C ATOM 334 O ASN A 19 10.653 -2.956 0.974 1.00 0.00 O ATOM 335 CB ASN A 19 7.481 -3.870 0.961 1.00 0.00 C ATOM 336 CG ASN A 19 7.917 -5.081 1.787 1.00 0.00 C ATOM 337 OD1 ASN A 19 8.466 -6.027 1.258 1.00 0.00 O ATOM 338 ND2 ASN A 19 7.695 -5.095 3.075 1.00 0.00 N ATOM 0 H ASN A 19 6.467 -1.696 0.839 1.00 0.00 H new ATOM 0 HA ASN A 19 8.621 -2.696 2.419 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.420 -3.675 1.114 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.618 -4.072 -0.101 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.982 -5.899 3.633 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.234 -4.302 3.522 1.00 0.00 H new ATOM 345 N VAL A 20 9.506 -2.044 -0.671 1.00 0.00 N ATOM 346 CA VAL A 20 10.731 -1.935 -1.531 1.00 0.00 C ATOM 347 C VAL A 20 11.221 -0.476 -1.640 1.00 0.00 C ATOM 348 O VAL A 20 12.233 -0.209 -2.259 1.00 0.00 O ATOM 349 CB VAL A 20 10.323 -2.478 -2.912 1.00 0.00 C ATOM 350 CG1 VAL A 20 10.024 -3.977 -2.807 1.00 0.00 C ATOM 351 CG2 VAL A 20 9.074 -1.749 -3.426 1.00 0.00 C ATOM 0 H VAL A 20 8.647 -1.695 -1.095 1.00 0.00 H new ATOM 0 HA VAL A 20 11.559 -2.499 -1.103 1.00 0.00 H new ATOM 0 HB VAL A 20 11.144 -2.312 -3.609 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.735 -4.360 -3.786 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.914 -4.502 -2.460 1.00 0.00 H new ATOM 0 HG13 VAL A 20 9.210 -4.137 -2.100 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.798 -2.145 -4.404 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.251 -1.901 -2.728 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.285 -0.683 -3.512 1.00 0.00 H new ATOM 361 N THR A 21 10.519 0.466 -1.050 1.00 0.00 N ATOM 362 CA THR A 21 10.957 1.898 -1.131 1.00 0.00 C ATOM 363 C THR A 21 11.384 2.432 0.248 1.00 0.00 C ATOM 364 O THR A 21 12.045 3.448 0.342 1.00 0.00 O ATOM 365 CB THR A 21 9.735 2.664 -1.652 1.00 0.00 C ATOM 366 OG1 THR A 21 9.326 2.114 -2.899 1.00 0.00 O ATOM 367 CG2 THR A 21 10.090 4.141 -1.842 1.00 0.00 C ATOM 0 H THR A 21 9.664 0.305 -0.517 1.00 0.00 H new ATOM 0 HA THR A 21 11.823 2.014 -1.782 1.00 0.00 H new ATOM 0 HB THR A 21 8.924 2.578 -0.929 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.595 1.478 -2.752 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.218 4.680 -2.212 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.401 4.566 -0.888 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.904 4.230 -2.561 1.00 0.00 H new ATOM 375 N LEU A 22 11.014 1.760 1.314 1.00 0.00 N ATOM 376 CA LEU A 22 11.402 2.236 2.684 1.00 0.00 C ATOM 377 C LEU A 22 12.927 2.303 2.821 1.00 0.00 C ATOM 378 O LEU A 22 13.455 3.172 3.487 1.00 0.00 O ATOM 379 CB LEU A 22 10.825 1.202 3.661 1.00 0.00 C ATOM 380 CG LEU A 22 9.370 1.553 3.991 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.707 0.369 4.701 1.00 0.00 C ATOM 382 CD2 LEU A 22 9.335 2.780 4.908 1.00 0.00 C ATOM 0 H LEU A 22 10.461 0.903 1.296 1.00 0.00 H new ATOM 0 HA LEU A 22 11.020 3.238 2.882 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.878 0.205 3.223 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.419 1.180 4.574 1.00 0.00 H new ATOM 0 HG LEU A 22 8.832 1.772 3.069 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.672 0.619 4.936 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.731 -0.505 4.050 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.245 0.150 5.623 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.300 3.030 5.143 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.873 2.561 5.830 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.807 3.624 4.405 1.00 0.00 H new ATOM 394 N ARG A 23 13.629 1.389 2.192 1.00 0.00 N ATOM 395 CA ARG A 23 15.126 1.374 2.265 1.00 0.00 C ATOM 396 C ARG A 23 15.595 1.264 3.728 1.00 0.00 C ATOM 397 O ARG A 23 16.037 2.236 4.312 1.00 0.00 O ATOM 398 CB ARG A 23 15.575 2.701 1.638 1.00 0.00 C ATOM 399 CG ARG A 23 17.015 2.574 1.132 1.00 0.00 C ATOM 400 CD ARG A 23 17.853 3.742 1.664 1.00 0.00 C ATOM 401 NE ARG A 23 17.578 4.874 0.732 1.00 0.00 N ATOM 402 CZ ARG A 23 16.854 5.889 1.129 1.00 0.00 C ATOM 403 NH1 ARG A 23 17.314 6.698 2.049 1.00 0.00 N ATOM 404 NH2 ARG A 23 15.674 6.091 0.606 1.00 0.00 N ATOM 0 H ARG A 23 13.224 0.644 1.625 1.00 0.00 H new ATOM 0 HA ARG A 23 15.553 0.519 1.741 1.00 0.00 H new ATOM 0 HB2 ARG A 23 14.912 2.967 0.814 1.00 0.00 H new ATOM 0 HB3 ARG A 23 15.507 3.503 2.373 1.00 0.00 H new ATOM 0 HG2 ARG A 23 17.444 1.627 1.460 1.00 0.00 H new ATOM 0 HG3 ARG A 23 17.029 2.570 0.042 1.00 0.00 H new ATOM 0 HD2 ARG A 23 17.572 3.996 2.686 1.00 0.00 H new ATOM 0 HD3 ARG A 23 18.914 3.492 1.678 1.00 0.00 H new ATOM 0 HE ARG A 23 17.955 4.857 -0.216 1.00 0.00 H new ATOM 0 HH11 ARG A 23 18.236 6.537 2.455 1.00 0.00 H new ATOM 0 HH12 ARG A 23 16.751 7.490 2.360 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.319 5.458 -0.111 1.00 0.00 H new ATOM 0 HH22 ARG A 23 15.108 6.882 0.914 1.00 0.00 H new ATOM 418 N PRO A 24 15.483 0.072 4.271 1.00 0.00 N ATOM 419 CA PRO A 24 15.902 -0.170 5.678 1.00 0.00 C ATOM 420 C PRO A 24 17.434 -0.166 5.803 1.00 0.00 C ATOM 421 O PRO A 24 18.148 -0.132 4.816 1.00 0.00 O ATOM 422 CB PRO A 24 15.334 -1.553 5.987 1.00 0.00 C ATOM 423 CG PRO A 24 15.204 -2.227 4.659 1.00 0.00 C ATOM 424 CD PRO A 24 14.960 -1.146 3.637 1.00 0.00 C ATOM 0 HA PRO A 24 15.546 0.598 6.365 1.00 0.00 H new ATOM 0 HB2 PRO A 24 15.995 -2.112 6.649 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.369 -1.480 6.488 1.00 0.00 H new ATOM 0 HG2 PRO A 24 16.109 -2.786 4.420 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.381 -2.942 4.668 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.474 -1.360 2.700 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.900 -1.050 3.404 1.00 0.00 H new ATOM 432 N GLU A 25 17.937 -0.204 7.013 1.00 0.00 N ATOM 433 CA GLU A 25 19.422 -0.205 7.222 1.00 0.00 C ATOM 434 C GLU A 25 20.001 -1.605 6.969 1.00 0.00 C ATOM 435 O GLU A 25 21.079 -1.745 6.421 1.00 0.00 O ATOM 436 CB GLU A 25 19.624 0.200 8.686 1.00 0.00 C ATOM 437 CG GLU A 25 19.894 1.706 8.774 1.00 0.00 C ATOM 438 CD GLU A 25 18.626 2.484 8.413 1.00 0.00 C ATOM 439 OE1 GLU A 25 17.733 2.546 9.244 1.00 0.00 O ATOM 440 OE2 GLU A 25 18.567 3.003 7.311 1.00 0.00 O ATOM 0 H GLU A 25 17.382 -0.234 7.869 1.00 0.00 H new ATOM 0 HA GLU A 25 19.928 0.475 6.537 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.739 -0.055 9.269 1.00 0.00 H new ATOM 0 HB3 GLU A 25 20.459 -0.354 9.115 1.00 0.00 H new ATOM 0 HG2 GLU A 25 20.218 1.968 9.781 1.00 0.00 H new ATOM 0 HG3 GLU A 25 20.704 1.979 8.098 1.00 0.00 H new ATOM 447 N ARG A 26 19.289 -2.639 7.370 1.00 0.00 N ATOM 448 CA ARG A 26 19.778 -4.043 7.167 1.00 0.00 C ATOM 449 C ARG A 26 21.111 -4.275 7.907 1.00 0.00 C ATOM 450 O ARG A 26 21.338 -3.613 8.908 1.00 0.00 O ATOM 451 CB ARG A 26 19.953 -4.191 5.649 1.00 0.00 C ATOM 452 CG ARG A 26 19.432 -5.558 5.203 1.00 0.00 C ATOM 453 CD ARG A 26 19.182 -5.541 3.693 1.00 0.00 C ATOM 454 NE ARG A 26 18.359 -6.755 3.427 1.00 0.00 N ATOM 455 CZ ARG A 26 17.064 -6.651 3.291 1.00 0.00 C ATOM 456 NH1 ARG A 26 16.554 -6.304 2.139 1.00 0.00 N ATOM 457 NH2 ARG A 26 16.281 -6.897 4.309 1.00 0.00 N ATOM 458 OXT ARG A 26 21.876 -5.121 7.467 1.00 0.00 O ATOM 0 H ARG A 26 18.383 -2.567 7.833 1.00 0.00 H new ATOM 0 HA ARG A 26 19.081 -4.779 7.566 1.00 0.00 H new ATOM 0 HB2 ARG A 26 19.413 -3.398 5.132 1.00 0.00 H new ATOM 0 HB3 ARG A 26 21.005 -4.087 5.382 1.00 0.00 H new ATOM 0 HG2 ARG A 26 20.155 -6.334 5.454 1.00 0.00 H new ATOM 0 HG3 ARG A 26 18.510 -5.798 5.732 1.00 0.00 H new ATOM 0 HD2 ARG A 26 18.658 -4.634 3.389 1.00 0.00 H new ATOM 0 HD3 ARG A 26 20.119 -5.569 3.137 1.00 0.00 H new ATOM 0 HE ARG A 26 18.808 -7.668 3.351 1.00 0.00 H new ATOM 0 HH11 ARG A 26 17.167 -6.114 1.346 1.00 0.00 H new ATOM 0 HH12 ARG A 26 15.543 -6.223 2.033 1.00 0.00 H new ATOM 0 HH21 ARG A 26 16.682 -7.169 5.207 1.00 0.00 H new ATOM 0 HH22 ARG A 26 15.269 -6.817 4.206 1.00 0.00 H new TER 472 ARG A 26