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 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.107 X(o=0.11,f=-0.00094) USER MOD Single : A 7 SER OG : rot 86:sc= 0.0589 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.431 X(o=-0.43,f=-0.077) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc=-0.000915 K(o=-0.00092,f=-0.51) USER MOD Single : A 21 THR OG1 : rot 101:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -17.844 -0.936 -7.216 1.00 0.00 N ATOM 2 CA ARG A 1 -18.785 -0.434 -6.168 1.00 0.00 C ATOM 3 C ARG A 1 -18.420 -1.032 -4.801 1.00 0.00 C ATOM 4 O ARG A 1 -19.079 -1.929 -4.308 1.00 0.00 O ATOM 5 CB ARG A 1 -20.175 -0.904 -6.616 1.00 0.00 C ATOM 6 CG ARG A 1 -20.798 0.142 -7.548 1.00 0.00 C ATOM 7 CD ARG A 1 -21.294 -0.537 -8.829 1.00 0.00 C ATOM 8 NE ARG A 1 -22.595 -1.167 -8.458 1.00 0.00 N ATOM 9 CZ ARG A 1 -22.826 -2.417 -8.759 1.00 0.00 C ATOM 10 NH1 ARG A 1 -22.489 -3.363 -7.921 1.00 0.00 N ATOM 11 NH2 ARG A 1 -23.392 -2.720 -9.897 1.00 0.00 N ATOM 0 H1 ARG A 1 -18.099 -0.526 -8.137 1.00 0.00 H new ATOM 0 H2 ARG A 1 -16.872 -0.659 -6.971 1.00 0.00 H new ATOM 0 H3 ARG A 1 -17.905 -1.973 -7.270 1.00 0.00 H new ATOM 0 HA ARG A 1 -18.744 0.650 -6.060 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -20.098 -1.862 -7.129 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -20.815 -1.058 -5.747 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -21.626 0.643 -7.046 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -20.063 0.909 -7.793 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -21.422 0.186 -9.634 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -20.581 -1.283 -9.181 1.00 0.00 H new ATOM 0 HE ARG A 1 -23.304 -0.621 -7.969 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -22.046 -3.124 -7.034 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -22.669 -4.339 -8.155 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -23.653 -1.981 -10.550 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -23.573 -3.696 -10.133 1.00 0.00 H new ATOM 24 N SER A 2 -17.370 -0.539 -4.190 1.00 0.00 N ATOM 25 CA SER A 2 -16.953 -1.070 -2.856 1.00 0.00 C ATOM 26 C SER A 2 -16.438 0.068 -1.967 1.00 0.00 C ATOM 27 O SER A 2 -15.810 0.998 -2.440 1.00 0.00 O ATOM 28 CB SER A 2 -15.830 -2.061 -3.152 1.00 0.00 C ATOM 29 OG SER A 2 -16.358 -3.382 -3.156 1.00 0.00 O ATOM 0 H SER A 2 -16.783 0.209 -4.559 1.00 0.00 H new ATOM 0 HA SER A 2 -17.782 -1.539 -2.326 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.375 -1.836 -4.117 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.045 -1.973 -2.401 1.00 0.00 H new ATOM 0 HG SER A 2 -15.640 -4.021 -3.347 1.00 0.00 H new ATOM 35 N ALA A 3 -16.703 -0.002 -0.687 1.00 0.00 N ATOM 36 CA ALA A 3 -16.237 1.075 0.241 1.00 0.00 C ATOM 37 C ALA A 3 -15.025 0.602 1.058 1.00 0.00 C ATOM 38 O ALA A 3 -14.059 1.324 1.214 1.00 0.00 O ATOM 39 CB ALA A 3 -17.430 1.346 1.161 1.00 0.00 C ATOM 0 H ALA A 3 -17.223 -0.759 -0.243 1.00 0.00 H new ATOM 0 HA ALA A 3 -15.920 1.968 -0.297 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.169 2.127 1.875 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -18.283 1.669 0.565 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -17.689 0.434 1.700 1.00 0.00 H new ATOM 45 N LEU A 4 -15.071 -0.600 1.580 1.00 0.00 N ATOM 46 CA LEU A 4 -13.921 -1.115 2.392 1.00 0.00 C ATOM 47 C LEU A 4 -12.899 -1.825 1.497 1.00 0.00 C ATOM 48 O LEU A 4 -11.706 -1.726 1.708 1.00 0.00 O ATOM 49 CB LEU A 4 -14.541 -2.101 3.387 1.00 0.00 C ATOM 50 CG LEU A 4 -14.908 -1.363 4.678 1.00 0.00 C ATOM 51 CD1 LEU A 4 -16.113 -2.042 5.333 1.00 0.00 C ATOM 52 CD2 LEU A 4 -13.719 -1.400 5.643 1.00 0.00 C ATOM 0 H LEU A 4 -15.853 -1.247 1.480 1.00 0.00 H new ATOM 0 HA LEU A 4 -13.387 -0.309 2.895 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -15.429 -2.561 2.954 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -13.838 -2.906 3.603 1.00 0.00 H new ATOM 0 HG LEU A 4 -15.157 -0.328 4.444 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -16.373 -1.515 6.251 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -16.961 -2.017 4.649 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -15.865 -3.077 5.566 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -13.980 -0.875 6.562 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -13.471 -2.436 5.875 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -12.859 -0.916 5.180 1.00 0.00 H new ATOM 64 N VAL A 5 -13.361 -2.535 0.499 1.00 0.00 N ATOM 65 CA VAL A 5 -12.421 -3.254 -0.421 1.00 0.00 C ATOM 66 C VAL A 5 -11.452 -2.256 -1.072 1.00 0.00 C ATOM 67 O VAL A 5 -10.271 -2.520 -1.191 1.00 0.00 O ATOM 68 CB VAL A 5 -13.314 -3.917 -1.480 1.00 0.00 C ATOM 69 CG1 VAL A 5 -12.444 -4.579 -2.552 1.00 0.00 C ATOM 70 CG2 VAL A 5 -14.194 -4.983 -0.818 1.00 0.00 C ATOM 0 H VAL A 5 -14.350 -2.649 0.279 1.00 0.00 H new ATOM 0 HA VAL A 5 -11.812 -3.989 0.105 1.00 0.00 H new ATOM 0 HB VAL A 5 -13.943 -3.156 -1.941 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -13.083 -5.048 -3.301 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -11.818 -3.825 -3.030 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -11.811 -5.336 -2.090 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -14.827 -5.452 -1.572 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -13.562 -5.740 -0.353 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -14.820 -4.517 -0.058 1.00 0.00 H new ATOM 80 N ASN A 6 -11.944 -1.109 -1.481 1.00 0.00 N ATOM 81 CA ASN A 6 -11.052 -0.085 -2.113 1.00 0.00 C ATOM 82 C ASN A 6 -9.990 0.382 -1.112 1.00 0.00 C ATOM 83 O ASN A 6 -8.853 0.608 -1.475 1.00 0.00 O ATOM 84 CB ASN A 6 -11.971 1.076 -2.504 1.00 0.00 C ATOM 85 CG ASN A 6 -12.209 1.050 -4.016 1.00 0.00 C ATOM 86 OD1 ASN A 6 -11.311 1.316 -4.788 1.00 0.00 O ATOM 87 ND2 ASN A 6 -13.390 0.736 -4.474 1.00 0.00 N ATOM 0 H ASN A 6 -12.925 -0.839 -1.404 1.00 0.00 H new ATOM 0 HA ASN A 6 -10.522 -0.485 -2.978 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.920 0.997 -1.974 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.521 2.025 -2.212 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -13.558 0.714 -5.480 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -14.145 0.512 -3.826 1.00 0.00 H new ATOM 94 N SER A 7 -10.346 0.514 0.147 1.00 0.00 N ATOM 95 CA SER A 7 -9.343 0.950 1.170 1.00 0.00 C ATOM 96 C SER A 7 -8.179 -0.044 1.197 1.00 0.00 C ATOM 97 O SER A 7 -7.029 0.335 1.114 1.00 0.00 O ATOM 98 CB SER A 7 -10.089 0.939 2.506 1.00 0.00 C ATOM 99 OG SER A 7 -11.178 1.850 2.446 1.00 0.00 O ATOM 0 H SER A 7 -11.284 0.339 0.507 1.00 0.00 H new ATOM 0 HA SER A 7 -8.930 1.935 0.954 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.452 -0.065 2.724 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.413 1.216 3.315 1.00 0.00 H new ATOM 0 HG SER A 7 -11.957 1.403 2.054 1.00 0.00 H new ATOM 105 N TYR A 8 -8.480 -1.319 1.286 1.00 0.00 N ATOM 106 CA TYR A 8 -7.400 -2.350 1.291 1.00 0.00 C ATOM 107 C TYR A 8 -6.677 -2.336 -0.063 1.00 0.00 C ATOM 108 O TYR A 8 -5.464 -2.346 -0.122 1.00 0.00 O ATOM 109 CB TYR A 8 -8.123 -3.688 1.517 1.00 0.00 C ATOM 110 CG TYR A 8 -7.239 -4.833 1.075 1.00 0.00 C ATOM 111 CD1 TYR A 8 -6.076 -5.139 1.791 1.00 0.00 C ATOM 112 CD2 TYR A 8 -7.581 -5.581 -0.058 1.00 0.00 C ATOM 113 CE1 TYR A 8 -5.256 -6.194 1.376 1.00 0.00 C ATOM 114 CE2 TYR A 8 -6.761 -6.636 -0.473 1.00 0.00 C ATOM 115 CZ TYR A 8 -5.598 -6.942 0.244 1.00 0.00 C ATOM 116 OH TYR A 8 -4.788 -7.978 -0.167 1.00 0.00 O ATOM 0 H TYR A 8 -9.429 -1.687 1.355 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.648 -2.172 2.060 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.378 -3.800 2.571 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.059 -3.704 0.959 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.811 -4.561 2.664 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.478 -5.344 -0.612 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.359 -6.431 1.929 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.025 -7.214 -1.346 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.170 -8.394 -0.968 1.00 0.00 H new ATOM 126 N LEU A 9 -7.420 -2.301 -1.144 1.00 0.00 N ATOM 127 CA LEU A 9 -6.785 -2.273 -2.501 1.00 0.00 C ATOM 128 C LEU A 9 -5.865 -1.052 -2.621 1.00 0.00 C ATOM 129 O LEU A 9 -4.752 -1.149 -3.105 1.00 0.00 O ATOM 130 CB LEU A 9 -7.954 -2.172 -3.492 1.00 0.00 C ATOM 131 CG LEU A 9 -8.166 -3.519 -4.197 1.00 0.00 C ATOM 132 CD1 LEU A 9 -6.938 -3.859 -5.045 1.00 0.00 C ATOM 133 CD2 LEU A 9 -8.385 -4.620 -3.154 1.00 0.00 C ATOM 0 H LEU A 9 -8.440 -2.291 -1.145 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.173 -3.155 -2.691 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.863 -1.881 -2.966 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.750 -1.395 -4.229 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.043 -3.450 -4.841 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.094 -4.816 -5.543 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.786 -3.081 -5.793 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.059 -3.923 -4.403 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.535 -5.574 -3.659 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.511 -4.686 -2.505 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.265 -4.384 -2.555 1.00 0.00 H new ATOM 145 N TRP A 10 -6.318 0.090 -2.165 1.00 0.00 N ATOM 146 CA TRP A 10 -5.473 1.321 -2.226 1.00 0.00 C ATOM 147 C TRP A 10 -4.276 1.169 -1.276 1.00 0.00 C ATOM 148 O TRP A 10 -3.158 1.509 -1.615 1.00 0.00 O ATOM 149 CB TRP A 10 -6.395 2.462 -1.773 1.00 0.00 C ATOM 150 CG TRP A 10 -5.590 3.692 -1.496 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.823 4.341 -2.403 1.00 0.00 C ATOM 152 CD2 TRP A 10 -5.458 4.430 -0.246 1.00 0.00 C ATOM 153 NE1 TRP A 10 -4.229 5.429 -1.788 1.00 0.00 N ATOM 154 CE2 TRP A 10 -4.590 5.526 -0.460 1.00 0.00 C ATOM 155 CE3 TRP A 10 -6.003 4.256 1.039 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -4.272 6.418 0.566 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -5.685 5.151 2.073 1.00 0.00 C ATOM 158 CH2 TRP A 10 -4.822 6.231 1.837 1.00 0.00 C ATOM 0 H TRP A 10 -7.241 0.222 -1.751 1.00 0.00 H new ATOM 0 HA TRP A 10 -5.070 1.508 -3.221 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -7.137 2.669 -2.544 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.941 2.165 -0.877 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.696 4.056 -3.437 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.601 6.080 -2.259 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.670 3.429 1.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.605 7.247 0.379 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.108 5.007 3.056 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.583 6.917 2.636 1.00 0.00 H new ATOM 169 N GLN A 11 -4.507 0.654 -0.090 1.00 0.00 N ATOM 170 CA GLN A 11 -3.387 0.469 0.882 1.00 0.00 C ATOM 171 C GLN A 11 -2.382 -0.552 0.340 1.00 0.00 C ATOM 172 O GLN A 11 -1.199 -0.290 0.289 1.00 0.00 O ATOM 173 CB GLN A 11 -4.042 -0.049 2.168 1.00 0.00 C ATOM 174 CG GLN A 11 -4.762 1.099 2.882 1.00 0.00 C ATOM 175 CD GLN A 11 -3.737 1.981 3.598 1.00 0.00 C ATOM 176 OE1 GLN A 11 -3.422 1.750 4.748 1.00 0.00 O ATOM 177 NE2 GLN A 11 -3.201 2.989 2.966 1.00 0.00 N ATOM 0 H GLN A 11 -5.423 0.355 0.244 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.840 1.395 1.056 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.750 -0.844 1.932 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.286 -0.480 2.824 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.327 1.691 2.162 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.479 0.701 3.600 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.465 3.184 2.000 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.518 3.582 3.438 1.00 0.00 H new ATOM 186 N ARG A 12 -2.848 -1.708 -0.077 1.00 0.00 N ATOM 187 CA ARG A 12 -1.922 -2.748 -0.631 1.00 0.00 C ATOM 188 C ARG A 12 -1.061 -2.152 -1.757 1.00 0.00 C ATOM 189 O ARG A 12 0.092 -2.505 -1.919 1.00 0.00 O ATOM 190 CB ARG A 12 -2.838 -3.846 -1.182 1.00 0.00 C ATOM 191 CG ARG A 12 -2.070 -5.167 -1.268 1.00 0.00 C ATOM 192 CD ARG A 12 -1.250 -5.200 -2.563 1.00 0.00 C ATOM 193 NE ARG A 12 -1.040 -6.646 -2.860 1.00 0.00 N ATOM 194 CZ ARG A 12 -0.255 -7.000 -3.841 1.00 0.00 C ATOM 195 NH1 ARG A 12 -0.713 -7.025 -5.065 1.00 0.00 N ATOM 196 NH2 ARG A 12 0.988 -7.323 -3.597 1.00 0.00 N ATOM 0 H ARG A 12 -3.832 -1.975 -0.057 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.236 -3.130 0.125 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.709 -3.963 -0.538 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.206 -3.564 -2.168 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.412 -5.274 -0.406 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.765 -6.006 -1.244 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.780 -4.704 -3.377 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.299 -4.682 -2.440 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.509 -7.357 -2.298 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.682 -6.768 -5.252 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.101 -7.301 -5.833 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.343 -7.298 -2.641 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.603 -7.600 -4.362 1.00 0.00 H new ATOM 210 N TRP A 13 -1.617 -1.250 -2.528 1.00 0.00 N ATOM 211 CA TRP A 13 -0.846 -0.618 -3.644 1.00 0.00 C ATOM 212 C TRP A 13 0.372 0.139 -3.100 1.00 0.00 C ATOM 213 O TRP A 13 1.495 -0.086 -3.512 1.00 0.00 O ATOM 214 CB TRP A 13 -1.822 0.376 -4.286 1.00 0.00 C ATOM 215 CG TRP A 13 -1.933 0.126 -5.754 1.00 0.00 C ATOM 216 CD1 TRP A 13 -3.040 0.366 -6.486 1.00 0.00 C ATOM 217 CD2 TRP A 13 -0.932 -0.393 -6.681 1.00 0.00 C ATOM 218 NE1 TRP A 13 -2.793 0.021 -7.802 1.00 0.00 N ATOM 219 CE2 TRP A 13 -1.506 -0.452 -7.973 1.00 0.00 C ATOM 220 CE3 TRP A 13 0.400 -0.816 -6.527 1.00 0.00 C ATOM 221 CZ2 TRP A 13 -0.784 -0.916 -9.073 1.00 0.00 C ATOM 222 CZ3 TRP A 13 1.130 -1.282 -7.632 1.00 0.00 C ATOM 223 CH2 TRP A 13 0.539 -1.332 -8.902 1.00 0.00 C ATOM 0 H TRP A 13 -2.578 -0.922 -2.432 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.476 -1.362 -4.349 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.803 0.284 -3.820 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.480 1.396 -4.110 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.969 0.763 -6.106 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.477 0.105 -8.554 1.00 0.00 H new ATOM 0 HE3 TRP A 13 0.865 -0.782 -5.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.244 -0.953 -10.049 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 2.153 -1.604 -7.503 1.00 0.00 H new ATOM 0 HH2 TRP A 13 1.106 -1.692 -9.748 1.00 0.00 H new ATOM 234 N GLU A 14 0.144 1.048 -2.189 1.00 0.00 N ATOM 235 CA GLU A 14 1.265 1.854 -1.618 1.00 0.00 C ATOM 236 C GLU A 14 2.042 1.060 -0.561 1.00 0.00 C ATOM 237 O GLU A 14 3.258 1.095 -0.532 1.00 0.00 O ATOM 238 CB GLU A 14 0.585 3.073 -0.994 1.00 0.00 C ATOM 239 CG GLU A 14 -0.163 3.846 -2.088 1.00 0.00 C ATOM 240 CD GLU A 14 -0.295 5.321 -1.691 1.00 0.00 C ATOM 241 OE1 GLU A 14 0.708 5.913 -1.324 1.00 0.00 O ATOM 242 OE2 GLU A 14 -1.397 5.837 -1.766 1.00 0.00 O ATOM 0 H GLU A 14 -0.778 1.269 -1.813 1.00 0.00 H new ATOM 0 HA GLU A 14 1.996 2.130 -2.378 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.109 2.758 -0.215 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.327 3.716 -0.520 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.371 3.762 -3.034 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.151 3.412 -2.240 1.00 0.00 H new ATOM 249 N ASN A 15 1.356 0.348 0.303 1.00 0.00 N ATOM 250 CA ASN A 15 2.067 -0.447 1.358 1.00 0.00 C ATOM 251 C ASN A 15 3.079 -1.402 0.713 1.00 0.00 C ATOM 252 O ASN A 15 4.165 -1.594 1.225 1.00 0.00 O ATOM 253 CB ASN A 15 0.977 -1.235 2.093 1.00 0.00 C ATOM 254 CG ASN A 15 1.291 -1.273 3.592 1.00 0.00 C ATOM 255 OD1 ASN A 15 0.534 -0.764 4.392 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.382 -1.857 4.009 1.00 0.00 N ATOM 0 H ASN A 15 0.338 0.283 0.324 1.00 0.00 H new ATOM 0 HA ASN A 15 2.623 0.196 2.040 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.005 -0.771 1.927 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.918 -2.249 1.698 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.597 -1.885 5.006 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.020 -2.285 3.338 1.00 0.00 H new ATOM 263 N TRP A 16 2.739 -1.989 -0.413 1.00 0.00 N ATOM 264 CA TRP A 16 3.696 -2.918 -1.091 1.00 0.00 C ATOM 265 C TRP A 16 4.946 -2.138 -1.524 1.00 0.00 C ATOM 266 O TRP A 16 6.061 -2.549 -1.263 1.00 0.00 O ATOM 267 CB TRP A 16 2.945 -3.466 -2.316 1.00 0.00 C ATOM 268 CG TRP A 16 3.932 -3.947 -3.337 1.00 0.00 C ATOM 269 CD1 TRP A 16 4.637 -5.099 -3.256 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.343 -3.300 -4.576 1.00 0.00 C ATOM 271 NE1 TRP A 16 5.453 -5.202 -4.369 1.00 0.00 N ATOM 272 CE2 TRP A 16 5.306 -4.118 -5.211 1.00 0.00 C ATOM 273 CE3 TRP A 16 3.977 -2.096 -5.204 1.00 0.00 C ATOM 274 CZ2 TRP A 16 5.887 -3.755 -6.426 1.00 0.00 C ATOM 275 CZ3 TRP A 16 4.559 -1.727 -6.428 1.00 0.00 C ATOM 276 CH2 TRP A 16 5.512 -2.555 -7.038 1.00 0.00 C ATOM 0 H TRP A 16 1.845 -1.864 -0.888 1.00 0.00 H new ATOM 0 HA TRP A 16 4.024 -3.726 -0.437 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.288 -4.283 -2.017 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.312 -2.689 -2.745 1.00 0.00 H new ATOM 0 HD1 TRP A 16 4.573 -5.820 -2.454 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.085 -5.983 -4.545 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.244 -1.451 -4.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.621 -4.396 -6.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.271 -0.800 -6.902 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.956 -2.266 -7.979 1.00 0.00 H new ATOM 287 N PHE A 17 4.760 -1.014 -2.178 1.00 0.00 N ATOM 288 CA PHE A 17 5.929 -0.196 -2.624 1.00 0.00 C ATOM 289 C PHE A 17 6.811 0.150 -1.418 1.00 0.00 C ATOM 290 O PHE A 17 8.007 -0.062 -1.435 1.00 0.00 O ATOM 291 CB PHE A 17 5.319 1.073 -3.238 1.00 0.00 C ATOM 292 CG PHE A 17 6.386 2.133 -3.400 1.00 0.00 C ATOM 293 CD1 PHE A 17 7.346 2.013 -4.411 1.00 0.00 C ATOM 294 CD2 PHE A 17 6.413 3.235 -2.535 1.00 0.00 C ATOM 295 CE1 PHE A 17 8.333 2.995 -4.557 1.00 0.00 C ATOM 296 CE2 PHE A 17 7.400 4.216 -2.683 1.00 0.00 C ATOM 297 CZ PHE A 17 8.360 4.096 -3.693 1.00 0.00 C ATOM 0 H PHE A 17 3.847 -0.630 -2.421 1.00 0.00 H new ATOM 0 HA PHE A 17 6.560 -0.723 -3.340 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.875 0.841 -4.206 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.517 1.446 -2.601 1.00 0.00 H new ATOM 0 HD1 PHE A 17 7.326 1.164 -5.078 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.672 3.327 -1.754 1.00 0.00 H new ATOM 0 HE1 PHE A 17 9.074 2.903 -5.337 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.420 5.066 -2.017 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.122 4.853 -3.806 1.00 0.00 H new ATOM 307 N TRP A 18 6.224 0.675 -0.373 1.00 0.00 N ATOM 308 CA TRP A 18 7.021 1.036 0.842 1.00 0.00 C ATOM 309 C TRP A 18 7.648 -0.216 1.474 1.00 0.00 C ATOM 310 O TRP A 18 8.721 -0.154 2.042 1.00 0.00 O ATOM 311 CB TRP A 18 6.016 1.682 1.801 1.00 0.00 C ATOM 312 CG TRP A 18 5.650 3.046 1.300 1.00 0.00 C ATOM 313 CD1 TRP A 18 4.388 3.476 1.063 1.00 0.00 C ATOM 314 CD2 TRP A 18 6.529 4.162 0.969 1.00 0.00 C ATOM 315 NE1 TRP A 18 4.438 4.782 0.611 1.00 0.00 N ATOM 316 CE2 TRP A 18 5.735 5.249 0.536 1.00 0.00 C ATOM 317 CE3 TRP A 18 7.925 4.334 1.001 1.00 0.00 C ATOM 318 CZ2 TRP A 18 6.304 6.464 0.151 1.00 0.00 C ATOM 319 CZ3 TRP A 18 8.501 5.555 0.615 1.00 0.00 C ATOM 320 CH2 TRP A 18 7.692 6.618 0.191 1.00 0.00 C ATOM 0 H TRP A 18 5.225 0.870 -0.307 1.00 0.00 H new ATOM 0 HA TRP A 18 7.846 1.707 0.603 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.124 1.061 1.881 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.445 1.753 2.800 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.489 2.894 1.204 1.00 0.00 H new ATOM 0 HE1 TRP A 18 3.616 5.333 0.363 1.00 0.00 H new ATOM 0 HE3 TRP A 18 8.558 3.521 1.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 5.676 7.279 -0.176 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 9.574 5.676 0.645 1.00 0.00 H new ATOM 0 HH2 TRP A 18 8.141 7.555 -0.104 1.00 0.00 H new ATOM 331 N ASN A 19 6.993 -1.351 1.374 1.00 0.00 N ATOM 332 CA ASN A 19 7.559 -2.607 1.966 1.00 0.00 C ATOM 333 C ASN A 19 8.871 -2.990 1.263 1.00 0.00 C ATOM 334 O ASN A 19 9.826 -3.387 1.901 1.00 0.00 O ATOM 335 CB ASN A 19 6.493 -3.687 1.735 1.00 0.00 C ATOM 336 CG ASN A 19 5.676 -3.900 3.016 1.00 0.00 C ATOM 337 OD1 ASN A 19 5.471 -2.979 3.782 1.00 0.00 O ATOM 338 ND2 ASN A 19 5.199 -5.086 3.282 1.00 0.00 N ATOM 0 H ASN A 19 6.092 -1.461 0.909 1.00 0.00 H new ATOM 0 HA ASN A 19 7.789 -2.485 3.024 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.834 -3.391 0.919 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.969 -4.622 1.438 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.655 -5.238 4.131 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.370 -5.860 2.640 1.00 0.00 H new ATOM 345 N VAL A 20 8.925 -2.870 -0.043 1.00 0.00 N ATOM 346 CA VAL A 20 10.182 -3.227 -0.780 1.00 0.00 C ATOM 347 C VAL A 20 11.115 -2.007 -0.902 1.00 0.00 C ATOM 348 O VAL A 20 12.279 -2.144 -1.228 1.00 0.00 O ATOM 349 CB VAL A 20 9.737 -3.718 -2.171 1.00 0.00 C ATOM 350 CG1 VAL A 20 8.867 -4.971 -2.026 1.00 0.00 C ATOM 351 CG2 VAL A 20 8.934 -2.628 -2.893 1.00 0.00 C ATOM 0 H VAL A 20 8.157 -2.542 -0.629 1.00 0.00 H new ATOM 0 HA VAL A 20 10.745 -3.995 -0.250 1.00 0.00 H new ATOM 0 HB VAL A 20 10.627 -3.952 -2.755 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.555 -5.314 -3.013 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.440 -5.757 -1.533 1.00 0.00 H new ATOM 0 HG13 VAL A 20 7.986 -4.735 -1.429 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.628 -2.991 -3.874 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.050 -2.378 -2.306 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.553 -1.739 -3.013 1.00 0.00 H new ATOM 361 N THR A 21 10.617 -0.818 -0.644 1.00 0.00 N ATOM 362 CA THR A 21 11.481 0.401 -0.747 1.00 0.00 C ATOM 363 C THR A 21 12.108 0.736 0.613 1.00 0.00 C ATOM 364 O THR A 21 13.230 1.196 0.688 1.00 0.00 O ATOM 365 CB THR A 21 10.540 1.527 -1.203 1.00 0.00 C ATOM 366 OG1 THR A 21 10.036 1.226 -2.498 1.00 0.00 O ATOM 367 CG2 THR A 21 11.299 2.855 -1.253 1.00 0.00 C ATOM 0 H THR A 21 9.651 -0.641 -0.367 1.00 0.00 H new ATOM 0 HA THR A 21 12.307 0.256 -1.443 1.00 0.00 H new ATOM 0 HB THR A 21 9.715 1.611 -0.495 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.124 0.877 -2.421 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.625 3.648 -1.577 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.686 3.091 -0.262 1.00 0.00 H new ATOM 0 HG23 THR A 21 12.128 2.774 -1.956 1.00 0.00 H new ATOM 375 N LEU A 22 11.391 0.512 1.686 1.00 0.00 N ATOM 376 CA LEU A 22 11.945 0.821 3.041 1.00 0.00 C ATOM 377 C LEU A 22 12.643 -0.416 3.627 1.00 0.00 C ATOM 378 O LEU A 22 13.837 -0.586 3.473 1.00 0.00 O ATOM 379 CB LEU A 22 10.735 1.236 3.894 1.00 0.00 C ATOM 380 CG LEU A 22 10.081 2.490 3.302 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.665 2.639 3.862 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.905 3.725 3.674 1.00 0.00 C ATOM 0 H LEU A 22 10.446 0.128 1.683 1.00 0.00 H new ATOM 0 HA LEU A 22 12.694 1.612 3.008 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.011 0.422 3.933 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.052 1.430 4.919 1.00 0.00 H new ATOM 0 HG LEU A 22 10.038 2.396 2.217 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.199 3.530 3.442 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.075 1.762 3.597 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.711 2.731 4.947 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.438 4.615 3.252 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.950 3.819 4.759 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.915 3.622 3.276 1.00 0.00 H new ATOM 394 N ARG A 23 11.912 -1.278 4.292 1.00 0.00 N ATOM 395 CA ARG A 23 12.531 -2.502 4.886 1.00 0.00 C ATOM 396 C ARG A 23 11.439 -3.500 5.306 1.00 0.00 C ATOM 397 O ARG A 23 10.642 -3.212 6.178 1.00 0.00 O ATOM 398 CB ARG A 23 13.306 -2.011 6.116 1.00 0.00 C ATOM 399 CG ARG A 23 14.278 -3.100 6.579 1.00 0.00 C ATOM 400 CD ARG A 23 14.682 -2.845 8.036 1.00 0.00 C ATOM 401 NE ARG A 23 15.362 -4.097 8.476 1.00 0.00 N ATOM 402 CZ ARG A 23 16.574 -4.050 8.964 1.00 0.00 C ATOM 403 NH1 ARG A 23 17.595 -3.903 8.160 1.00 0.00 N ATOM 404 NH2 ARG A 23 16.760 -4.147 10.254 1.00 0.00 N ATOM 0 H ARG A 23 10.908 -1.185 4.449 1.00 0.00 H new ATOM 0 HA ARG A 23 13.180 -3.015 4.176 1.00 0.00 H new ATOM 0 HB2 ARG A 23 13.853 -1.100 5.874 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.613 -1.762 6.920 1.00 0.00 H new ATOM 0 HG2 ARG A 23 13.811 -4.081 6.487 1.00 0.00 H new ATOM 0 HG3 ARG A 23 15.162 -3.107 5.942 1.00 0.00 H new ATOM 0 HD2 ARG A 23 15.348 -1.986 8.116 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.811 -2.631 8.655 1.00 0.00 H new ATOM 0 HE ARG A 23 14.880 -4.993 8.396 1.00 0.00 H new ATOM 0 HH11 ARG A 23 17.445 -3.825 7.154 1.00 0.00 H new ATOM 0 HH12 ARG A 23 18.541 -3.866 8.539 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.961 -4.259 10.878 1.00 0.00 H new ATOM 0 HH22 ARG A 23 17.705 -4.111 10.637 1.00 0.00 H new ATOM 418 N PRO A 24 11.443 -4.647 4.669 1.00 0.00 N ATOM 419 CA PRO A 24 10.445 -5.705 4.983 1.00 0.00 C ATOM 420 C PRO A 24 10.709 -6.304 6.373 1.00 0.00 C ATOM 421 O PRO A 24 11.845 -6.477 6.781 1.00 0.00 O ATOM 422 CB PRO A 24 10.666 -6.746 3.886 1.00 0.00 C ATOM 423 CG PRO A 24 12.077 -6.535 3.440 1.00 0.00 C ATOM 424 CD PRO A 24 12.365 -5.067 3.607 1.00 0.00 C ATOM 0 HA PRO A 24 9.421 -5.332 5.008 1.00 0.00 H new ATOM 0 HB2 PRO A 24 10.518 -7.757 4.264 1.00 0.00 H new ATOM 0 HB3 PRO A 24 9.966 -6.608 3.062 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.765 -7.135 4.035 1.00 0.00 H new ATOM 0 HG3 PRO A 24 12.205 -6.839 2.401 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.404 -4.893 3.887 1.00 0.00 H new ATOM 0 HD3 PRO A 24 12.188 -4.517 2.683 1.00 0.00 H new ATOM 432 N GLU A 25 9.665 -6.619 7.094 1.00 0.00 N ATOM 433 CA GLU A 25 9.838 -7.207 8.460 1.00 0.00 C ATOM 434 C GLU A 25 9.745 -8.735 8.394 1.00 0.00 C ATOM 435 O GLU A 25 10.644 -9.436 8.819 1.00 0.00 O ATOM 436 CB GLU A 25 8.688 -6.632 9.292 1.00 0.00 C ATOM 437 CG GLU A 25 9.013 -5.190 9.691 1.00 0.00 C ATOM 438 CD GLU A 25 7.988 -4.701 10.717 1.00 0.00 C ATOM 439 OE1 GLU A 25 8.195 -4.947 11.895 1.00 0.00 O ATOM 440 OE2 GLU A 25 7.014 -4.091 10.309 1.00 0.00 O ATOM 0 H GLU A 25 8.697 -6.495 6.797 1.00 0.00 H new ATOM 0 HA GLU A 25 10.810 -6.967 8.892 1.00 0.00 H new ATOM 0 HB2 GLU A 25 7.761 -6.661 8.719 1.00 0.00 H new ATOM 0 HB3 GLU A 25 8.531 -7.240 10.183 1.00 0.00 H new ATOM 0 HG2 GLU A 25 10.018 -5.135 10.110 1.00 0.00 H new ATOM 0 HG3 GLU A 25 8.999 -4.546 8.812 1.00 0.00 H new ATOM 447 N ARG A 26 8.664 -9.255 7.862 1.00 0.00 N ATOM 448 CA ARG A 26 8.508 -10.737 7.763 1.00 0.00 C ATOM 449 C ARG A 26 7.932 -11.117 6.391 1.00 0.00 C ATOM 450 O ARG A 26 6.892 -10.584 6.032 1.00 0.00 O ATOM 451 CB ARG A 26 7.534 -11.112 8.886 1.00 0.00 C ATOM 452 CG ARG A 26 8.132 -12.244 9.727 1.00 0.00 C ATOM 453 CD ARG A 26 7.395 -12.332 11.069 1.00 0.00 C ATOM 454 NE ARG A 26 8.259 -11.597 12.040 1.00 0.00 N ATOM 455 CZ ARG A 26 8.181 -11.864 13.316 1.00 0.00 C ATOM 456 NH1 ARG A 26 8.864 -12.861 13.817 1.00 0.00 N ATOM 457 NH2 ARG A 26 7.420 -11.134 14.089 1.00 0.00 N ATOM 458 OXT ARG A 26 8.545 -11.932 5.721 1.00 0.00 O ATOM 0 H ARG A 26 7.883 -8.714 7.492 1.00 0.00 H new ATOM 0 HA ARG A 26 9.458 -11.262 7.862 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.336 -10.244 9.515 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.579 -11.424 8.464 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.050 -13.190 9.193 1.00 0.00 H new ATOM 0 HG3 ARG A 26 9.194 -12.064 9.895 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.404 -11.882 11.004 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.255 -13.369 11.374 1.00 0.00 H new ATOM 0 HE ARG A 26 8.910 -10.886 11.707 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.457 -13.429 13.211 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.804 -13.071 14.813 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.889 -10.358 13.695 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.358 -11.341 15.086 1.00 0.00 H new TER 472 ARG A 26