USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 212 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 Set 1.1: A 18 ASN : amide:sc= 0.397 K(o=1.7,f=-7.8!) USER MOD Set 1.2: A 21 TYR OH : rot -170:sc= 1.34 USER MOD Single : A 1 GLY N :NH3+ 142:sc= -3.79! (180deg=-5.36!) USER MOD Single : A 2 ASN : amide:sc= 0.0357 K(o=0.036,f=-1.4!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -2.27! C(o=-2.3!,f=-2.4!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.533 X(o=-0.53,f=-0.13) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.908 10.795 2.746 1.00 1.00 N ATOM 2 CA GLY A 1 6.516 9.477 2.692 1.00 1.00 C ATOM 3 C GLY A 1 6.804 8.949 4.099 1.00 1.00 C ATOM 4 O GLY A 1 7.344 7.855 4.257 1.00 1.00 O ATOM 0 H1 GLY A 1 6.278 11.380 1.970 1.00 1.00 H new ATOM 0 H2 GLY A 1 4.876 10.706 2.650 1.00 1.00 H new ATOM 0 H3 GLY A 1 6.133 11.244 3.656 1.00 1.00 H new ATOM 0 HA2 GLY A 1 5.853 8.788 2.169 1.00 1.00 H new ATOM 0 HA3 GLY A 1 7.443 9.523 2.120 1.00 1.00 H new ATOM 10 N ASN A 2 6.430 9.750 5.086 1.00 1.00 N ATOM 11 CA ASN A 2 6.642 9.377 6.474 1.00 1.00 C ATOM 12 C ASN A 2 5.468 8.519 6.951 1.00 1.00 C ATOM 13 O ASN A 2 5.549 7.879 7.998 1.00 1.00 O ATOM 14 CB ASN A 2 6.719 10.614 7.371 1.00 1.00 C ATOM 15 CG ASN A 2 5.356 11.303 7.473 1.00 1.00 C ATOM 16 OD1 ASN A 2 4.855 11.887 6.527 1.00 1.00 O ATOM 17 ND2 ASN A 2 4.788 11.202 8.671 1.00 1.00 N ATOM 0 H ASN A 2 5.981 10.656 4.952 1.00 1.00 H new ATOM 0 HA ASN A 2 7.581 8.828 6.537 1.00 1.00 H new ATOM 0 HB2 ASN A 2 7.060 10.326 8.365 1.00 1.00 H new ATOM 0 HB3 ASN A 2 7.454 11.312 6.971 1.00 1.00 H new ATOM 0 HD21 ASN A 2 3.877 11.628 8.841 1.00 1.00 H new ATOM 0 HD22 ASN A 2 5.263 10.698 9.420 1.00 1.00 H new ATOM 24 N ASP A 3 4.405 8.534 6.160 1.00 1.00 N ATOM 25 CA ASP A 3 3.217 7.765 6.489 1.00 1.00 C ATOM 26 C ASP A 3 2.990 6.701 5.414 1.00 1.00 C ATOM 27 O ASP A 3 3.241 6.942 4.234 1.00 1.00 O ATOM 28 CB ASP A 3 1.978 8.661 6.538 1.00 1.00 C ATOM 29 CG ASP A 3 0.841 8.143 7.421 1.00 1.00 C ATOM 30 OD1 ASP A 3 0.090 7.273 6.928 1.00 1.00 O ATOM 31 OD2 ASP A 3 0.747 8.630 8.568 1.00 1.00 O ATOM 0 H ASP A 3 4.342 9.066 5.292 1.00 1.00 H new ATOM 0 HA ASP A 3 3.370 7.308 7.467 1.00 1.00 H new ATOM 0 HB2 ASP A 3 2.275 9.647 6.895 1.00 1.00 H new ATOM 0 HB3 ASP A 3 1.601 8.790 5.524 1.00 1.00 H new ATOM 36 N TYR A 4 2.518 5.546 5.860 1.00 1.00 N ATOM 37 CA TYR A 4 2.254 4.444 4.950 1.00 1.00 C ATOM 38 C TYR A 4 1.515 3.309 5.663 1.00 1.00 C ATOM 39 O TYR A 4 0.896 3.524 6.704 1.00 1.00 O ATOM 40 CB TYR A 4 3.623 3.937 4.493 1.00 1.00 C ATOM 41 CG TYR A 4 4.691 3.955 5.589 1.00 1.00 C ATOM 42 CD1 TYR A 4 4.699 2.975 6.560 1.00 1.00 C ATOM 43 CD2 TYR A 4 5.646 4.951 5.606 1.00 1.00 C ATOM 44 CE1 TYR A 4 5.703 2.991 7.592 1.00 1.00 C ATOM 45 CE2 TYR A 4 6.651 4.967 6.637 1.00 1.00 C ATOM 46 CZ TYR A 4 6.630 3.987 7.579 1.00 1.00 C ATOM 47 OH TYR A 4 7.579 4.002 8.553 1.00 1.00 O ATOM 0 H TYR A 4 2.312 5.349 6.839 1.00 1.00 H new ATOM 0 HA TYR A 4 1.631 4.774 4.118 1.00 1.00 H new ATOM 0 HB2 TYR A 4 3.516 2.918 4.121 1.00 1.00 H new ATOM 0 HB3 TYR A 4 3.965 4.547 3.657 1.00 1.00 H new ATOM 0 HD1 TYR A 4 3.952 2.195 6.546 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.640 5.718 4.846 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.720 2.230 8.358 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.405 5.740 6.661 1.00 1.00 H new ATOM 0 HH TYR A 4 8.174 4.769 8.418 1.00 1.00 H new ATOM 57 N GLU A 5 1.605 2.126 5.075 1.00 1.00 N ATOM 58 CA GLU A 5 0.953 0.957 5.641 1.00 1.00 C ATOM 59 C GLU A 5 1.463 -0.316 4.961 1.00 1.00 C ATOM 60 O GLU A 5 0.896 -0.761 3.964 1.00 1.00 O ATOM 61 CB GLU A 5 -0.568 1.069 5.526 1.00 1.00 C ATOM 62 CG GLU A 5 -1.198 1.385 6.884 1.00 1.00 C ATOM 63 CD GLU A 5 -1.340 0.118 7.731 1.00 1.00 C ATOM 64 OE1 GLU A 5 -2.359 -0.581 7.540 1.00 1.00 O ATOM 65 OE2 GLU A 5 -0.427 -0.123 8.549 1.00 1.00 O ATOM 0 H GLU A 5 2.120 1.951 4.212 1.00 1.00 H new ATOM 0 HA GLU A 5 1.201 0.903 6.701 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.826 1.850 4.811 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.977 0.135 5.140 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -0.584 2.114 7.413 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -2.177 1.840 6.737 1.00 1.00 H new ATOM 72 N ASP A 6 2.526 -0.866 5.528 1.00 1.00 N ATOM 73 CA ASP A 6 3.118 -2.079 4.989 1.00 1.00 C ATOM 74 C ASP A 6 2.390 -3.296 5.565 1.00 1.00 C ATOM 75 O ASP A 6 2.622 -3.678 6.711 1.00 1.00 O ATOM 76 CB ASP A 6 4.595 -2.188 5.372 1.00 1.00 C ATOM 77 CG ASP A 6 5.567 -1.529 4.390 1.00 1.00 C ATOM 78 OD1 ASP A 6 5.771 -0.304 4.530 1.00 1.00 O ATOM 79 OD2 ASP A 6 6.084 -2.266 3.523 1.00 1.00 O ATOM 0 H ASP A 6 2.993 -0.494 6.355 1.00 1.00 H new ATOM 0 HA ASP A 6 3.028 -2.044 3.903 1.00 1.00 H new ATOM 0 HB2 ASP A 6 4.734 -1.738 6.355 1.00 1.00 H new ATOM 0 HB3 ASP A 6 4.854 -3.243 5.464 1.00 1.00 H new ATOM 84 N ARG A 7 1.524 -3.870 4.743 1.00 1.00 N ATOM 85 CA ARG A 7 0.761 -5.035 5.156 1.00 1.00 C ATOM 86 C ARG A 7 0.169 -5.742 3.935 1.00 1.00 C ATOM 87 O ARG A 7 0.673 -6.781 3.510 1.00 1.00 O ATOM 88 CB ARG A 7 -0.371 -4.643 6.108 1.00 1.00 C ATOM 89 CG ARG A 7 -0.108 -5.171 7.520 1.00 1.00 C ATOM 90 CD ARG A 7 -0.805 -4.302 8.568 1.00 1.00 C ATOM 91 NE ARG A 7 -0.049 -3.045 8.768 1.00 1.00 N ATOM 92 CZ ARG A 7 0.999 -2.921 9.594 1.00 1.00 C ATOM 93 NH1 ARG A 7 1.404 -3.969 10.324 1.00 1.00 N ATOM 94 NH2 ARG A 7 1.641 -1.750 9.690 1.00 1.00 N ATOM 0 H ARG A 7 1.334 -3.550 3.793 1.00 1.00 H new ATOM 0 HA ARG A 7 1.441 -5.709 5.676 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.469 -3.558 6.134 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.316 -5.040 5.738 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.463 -6.199 7.600 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.965 -5.188 7.712 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -1.822 -4.077 8.248 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -0.880 -4.845 9.510 1.00 1.00 H new ATOM 0 HE ARG A 7 -0.344 -2.221 8.244 1.00 1.00 H new ATOM 0 HH11 ARG A 7 0.915 -4.861 10.251 1.00 1.00 H new ATOM 0 HH12 ARG A 7 2.202 -3.875 10.953 1.00 1.00 H new ATOM 0 HH21 ARG A 7 1.332 -0.952 9.134 1.00 1.00 H new ATOM 0 HH22 ARG A 7 2.439 -1.656 10.319 1.00 1.00 H new ATOM 108 N TYR A 8 -0.892 -5.152 3.405 1.00 1.00 N ATOM 109 CA TYR A 8 -1.557 -5.712 2.241 1.00 1.00 C ATOM 110 C TYR A 8 -0.629 -6.664 1.484 1.00 1.00 C ATOM 111 O TYR A 8 0.290 -6.223 0.796 1.00 1.00 O ATOM 112 CB TYR A 8 -1.898 -4.525 1.338 1.00 1.00 C ATOM 113 CG TYR A 8 -3.372 -4.453 0.935 1.00 1.00 C ATOM 114 CD1 TYR A 8 -3.932 -5.465 0.182 1.00 1.00 C ATOM 115 CD2 TYR A 8 -4.142 -3.375 1.324 1.00 1.00 C ATOM 116 CE1 TYR A 8 -5.320 -5.397 -0.198 1.00 1.00 C ATOM 117 CE2 TYR A 8 -5.530 -3.308 0.945 1.00 1.00 C ATOM 118 CZ TYR A 8 -6.050 -4.321 0.202 1.00 1.00 C ATOM 119 OH TYR A 8 -7.360 -4.257 -0.156 1.00 1.00 O ATOM 0 H TYR A 8 -1.308 -4.291 3.760 1.00 1.00 H new ATOM 0 HA TYR A 8 -2.440 -6.278 2.539 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -1.627 -3.602 1.850 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -1.288 -4.580 0.437 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -3.330 -6.308 -0.122 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -3.704 -2.582 1.912 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -5.771 -6.182 -0.787 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -6.144 -2.472 1.244 1.00 1.00 H new ATOM 0 HH TYR A 8 -7.757 -3.434 0.200 1.00 1.00 H new ATOM 129 N TYR A 9 -0.902 -7.951 1.637 1.00 1.00 N ATOM 130 CA TYR A 9 -0.102 -8.969 0.976 1.00 1.00 C ATOM 131 C TYR A 9 0.192 -8.579 -0.473 1.00 1.00 C ATOM 132 O TYR A 9 -0.712 -8.542 -1.306 1.00 1.00 O ATOM 133 CB TYR A 9 -0.949 -10.243 0.987 1.00 1.00 C ATOM 134 CG TYR A 9 -2.455 -9.989 1.089 1.00 1.00 C ATOM 135 CD1 TYR A 9 -3.025 -9.700 2.312 1.00 1.00 C ATOM 136 CD2 TYR A 9 -3.242 -10.049 -0.043 1.00 1.00 C ATOM 137 CE1 TYR A 9 -4.442 -9.461 2.407 1.00 1.00 C ATOM 138 CE2 TYR A 9 -4.659 -9.810 0.052 1.00 1.00 C ATOM 139 CZ TYR A 9 -5.189 -9.528 1.273 1.00 1.00 C ATOM 140 OH TYR A 9 -6.527 -9.302 1.363 1.00 1.00 O ATOM 0 H TYR A 9 -1.665 -8.313 2.209 1.00 1.00 H new ATOM 0 HA TYR A 9 0.853 -9.097 1.485 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -0.747 -10.809 0.078 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -0.638 -10.866 1.826 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -2.409 -9.653 3.198 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -2.795 -10.275 -1.000 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -4.901 -9.234 3.358 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -5.287 -9.854 -0.826 1.00 1.00 H new ATOM 0 HH TYR A 9 -6.933 -9.382 0.474 1.00 1.00 H new ATOM 150 N ARG A 10 1.462 -8.298 -0.731 1.00 1.00 N ATOM 151 CA ARG A 10 1.887 -7.913 -2.065 1.00 1.00 C ATOM 152 C ARG A 10 2.144 -9.155 -2.920 1.00 1.00 C ATOM 153 O ARG A 10 3.211 -9.761 -2.836 1.00 1.00 O ATOM 154 CB ARG A 10 3.160 -7.065 -2.014 1.00 1.00 C ATOM 155 CG ARG A 10 2.939 -5.793 -1.193 1.00 1.00 C ATOM 156 CD ARG A 10 3.288 -6.024 0.279 1.00 1.00 C ATOM 157 NE ARG A 10 3.782 -4.768 0.885 1.00 1.00 N ATOM 158 CZ ARG A 10 3.022 -3.683 1.091 1.00 1.00 C ATOM 159 NH1 ARG A 10 1.700 -3.742 0.882 1.00 1.00 N ATOM 160 NH2 ARG A 10 3.585 -2.540 1.506 1.00 1.00 N ATOM 0 H ARG A 10 2.210 -8.330 -0.038 1.00 1.00 H new ATOM 0 HA ARG A 10 1.087 -7.321 -2.510 1.00 1.00 H new ATOM 0 HB2 ARG A 10 3.972 -7.647 -1.578 1.00 1.00 H new ATOM 0 HB3 ARG A 10 3.466 -6.800 -3.026 1.00 1.00 H new ATOM 0 HG2 ARG A 10 3.552 -4.986 -1.594 1.00 1.00 H new ATOM 0 HG3 ARG A 10 1.900 -5.476 -1.279 1.00 1.00 H new ATOM 0 HD2 ARG A 10 2.409 -6.377 0.819 1.00 1.00 H new ATOM 0 HD3 ARG A 10 4.047 -6.801 0.364 1.00 1.00 H new ATOM 0 HE ARG A 10 4.762 -4.725 1.164 1.00 1.00 H new ATOM 0 HH11 ARG A 10 1.272 -4.612 0.566 1.00 1.00 H new ATOM 0 HH12 ARG A 10 1.122 -2.917 1.039 1.00 1.00 H new ATOM 0 HH21 ARG A 10 4.592 -2.496 1.665 1.00 1.00 H new ATOM 0 HH22 ARG A 10 3.007 -1.714 1.663 1.00 1.00 H new ATOM 174 N GLU A 11 1.148 -9.497 -3.724 1.00 1.00 N ATOM 175 CA GLU A 11 1.252 -10.657 -4.594 1.00 1.00 C ATOM 176 C GLU A 11 1.428 -10.215 -6.048 1.00 1.00 C ATOM 177 O GLU A 11 2.434 -10.533 -6.680 1.00 1.00 O ATOM 178 CB GLU A 11 0.033 -11.569 -4.441 1.00 1.00 C ATOM 179 CG GLU A 11 -0.850 -11.113 -3.278 1.00 1.00 C ATOM 180 CD GLU A 11 -0.340 -11.675 -1.949 1.00 1.00 C ATOM 181 OE1 GLU A 11 0.776 -11.274 -1.555 1.00 1.00 O ATOM 182 OE2 GLU A 11 -1.078 -12.493 -1.359 1.00 1.00 O ATOM 0 H GLU A 11 0.265 -8.991 -3.792 1.00 1.00 H new ATOM 0 HA GLU A 11 2.131 -11.230 -4.300 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -0.546 -11.566 -5.365 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.361 -12.595 -4.273 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.866 -10.024 -3.234 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -1.876 -11.440 -3.446 1.00 1.00 H new ATOM 189 N ASN A 12 0.433 -9.489 -6.537 1.00 1.00 N ATOM 190 CA ASN A 12 0.465 -9.001 -7.905 1.00 1.00 C ATOM 191 C ASN A 12 -0.946 -8.583 -8.326 1.00 1.00 C ATOM 192 O ASN A 12 -1.241 -7.393 -8.423 1.00 1.00 O ATOM 193 CB ASN A 12 0.942 -10.090 -8.868 1.00 1.00 C ATOM 194 CG ASN A 12 0.343 -9.890 -10.262 1.00 1.00 C ATOM 195 OD1 ASN A 12 0.270 -8.789 -10.782 1.00 1.00 O ATOM 196 ND2 ASN A 12 -0.079 -11.013 -10.835 1.00 1.00 N ATOM 0 H ASN A 12 -0.400 -9.227 -6.010 1.00 1.00 H new ATOM 0 HA ASN A 12 1.154 -8.157 -7.945 1.00 1.00 H new ATOM 0 HB2 ASN A 12 2.030 -10.074 -8.930 1.00 1.00 H new ATOM 0 HB3 ASN A 12 0.659 -11.070 -8.484 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -0.494 -10.986 -11.766 1.00 1.00 H new ATOM 0 HD22 ASN A 12 0.012 -11.902 -10.343 1.00 1.00 H new ATOM 203 N MET A 13 -1.779 -9.585 -8.564 1.00 1.00 N ATOM 204 CA MET A 13 -3.151 -9.336 -8.972 1.00 1.00 C ATOM 205 C MET A 13 -3.916 -8.573 -7.888 1.00 1.00 C ATOM 206 O MET A 13 -3.318 -8.078 -6.934 1.00 1.00 O ATOM 207 CB MET A 13 -3.851 -10.668 -9.250 1.00 1.00 C ATOM 208 CG MET A 13 -2.991 -11.563 -10.144 1.00 1.00 C ATOM 209 SD MET A 13 -3.993 -12.856 -10.858 1.00 1.00 S ATOM 210 CE MET A 13 -3.523 -14.226 -9.815 1.00 1.00 C ATOM 0 H MET A 13 -1.530 -10.571 -8.482 1.00 1.00 H new ATOM 0 HA MET A 13 -3.136 -8.728 -9.876 1.00 1.00 H new ATOM 0 HB2 MET A 13 -4.057 -11.178 -8.309 1.00 1.00 H new ATOM 0 HB3 MET A 13 -4.812 -10.485 -9.730 1.00 1.00 H new ATOM 0 HG2 MET A 13 -2.533 -10.969 -10.934 1.00 1.00 H new ATOM 0 HG3 MET A 13 -2.179 -12.000 -9.562 1.00 1.00 H new ATOM 0 HE1 MET A 13 -4.061 -15.121 -10.126 1.00 1.00 H new ATOM 0 HE2 MET A 13 -2.450 -14.398 -9.902 1.00 1.00 H new ATOM 0 HE3 MET A 13 -3.770 -13.996 -8.779 1.00 1.00 H new ATOM 220 N TYR A 14 -5.226 -8.503 -8.072 1.00 1.00 N ATOM 221 CA TYR A 14 -6.079 -7.809 -7.121 1.00 1.00 C ATOM 222 C TYR A 14 -5.964 -8.429 -5.727 1.00 1.00 C ATOM 223 O TYR A 14 -6.838 -9.185 -5.307 1.00 1.00 O ATOM 224 CB TYR A 14 -7.510 -7.988 -7.630 1.00 1.00 C ATOM 225 CG TYR A 14 -8.564 -7.263 -6.790 1.00 1.00 C ATOM 226 CD1 TYR A 14 -8.183 -6.543 -5.676 1.00 1.00 C ATOM 227 CD2 TYR A 14 -9.896 -7.329 -7.147 1.00 1.00 C ATOM 228 CE1 TYR A 14 -9.175 -5.861 -4.886 1.00 1.00 C ATOM 229 CE2 TYR A 14 -10.888 -6.647 -6.357 1.00 1.00 C ATOM 230 CZ TYR A 14 -10.479 -5.946 -5.266 1.00 1.00 C ATOM 231 OH TYR A 14 -11.415 -5.302 -4.519 1.00 1.00 O ATOM 0 H TYR A 14 -5.718 -8.915 -8.865 1.00 1.00 H new ATOM 0 HA TYR A 14 -5.792 -6.761 -7.041 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -7.567 -7.627 -8.657 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -7.747 -9.052 -7.652 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -7.141 -6.491 -5.397 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -10.194 -7.892 -8.019 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -8.891 -5.295 -4.011 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -11.933 -6.691 -6.625 1.00 1.00 H new ATOM 0 HH TYR A 14 -12.302 -5.449 -4.908 1.00 1.00 H new ATOM 241 N ARG A 15 -4.878 -8.086 -5.050 1.00 1.00 N ATOM 242 CA ARG A 15 -4.638 -8.600 -3.712 1.00 1.00 C ATOM 243 C ARG A 15 -4.190 -7.470 -2.782 1.00 1.00 C ATOM 244 O ARG A 15 -4.099 -7.659 -1.570 1.00 1.00 O ATOM 245 CB ARG A 15 -3.568 -9.694 -3.726 1.00 1.00 C ATOM 246 CG ARG A 15 -4.179 -11.053 -4.074 1.00 1.00 C ATOM 247 CD ARG A 15 -4.511 -11.845 -2.808 1.00 1.00 C ATOM 248 NE ARG A 15 -4.943 -13.215 -3.167 1.00 1.00 N ATOM 249 CZ ARG A 15 -4.119 -14.271 -3.226 1.00 1.00 C ATOM 250 NH1 ARG A 15 -2.938 -14.236 -2.594 1.00 1.00 N ATOM 251 NH2 ARG A 15 -4.478 -15.361 -3.917 1.00 1.00 N ATOM 0 H ARG A 15 -4.155 -7.459 -5.403 1.00 1.00 H new ATOM 0 HA ARG A 15 -5.573 -9.026 -3.348 1.00 1.00 H new ATOM 0 HB2 ARG A 15 -2.795 -9.442 -4.452 1.00 1.00 H new ATOM 0 HB3 ARG A 15 -3.084 -9.748 -2.751 1.00 1.00 H new ATOM 0 HG2 ARG A 15 -5.084 -10.909 -4.665 1.00 1.00 H new ATOM 0 HG3 ARG A 15 -3.483 -11.621 -4.691 1.00 1.00 H new ATOM 0 HD2 ARG A 15 -3.638 -11.889 -2.157 1.00 1.00 H new ATOM 0 HD3 ARG A 15 -5.300 -11.341 -2.250 1.00 1.00 H new ATOM 0 HE ARG A 15 -5.929 -13.365 -3.383 1.00 1.00 H new ATOM 0 HH11 ARG A 15 -2.666 -13.406 -2.068 1.00 1.00 H new ATOM 0 HH12 ARG A 15 -2.311 -15.040 -2.639 1.00 1.00 H new ATOM 0 HH21 ARG A 15 -5.377 -15.387 -4.398 1.00 1.00 H new ATOM 0 HH22 ARG A 15 -3.852 -16.165 -3.963 1.00 1.00 H new ATOM 265 N TYR A 16 -3.922 -6.321 -3.385 1.00 1.00 N ATOM 266 CA TYR A 16 -3.486 -5.162 -2.626 1.00 1.00 C ATOM 267 C TYR A 16 -3.309 -3.945 -3.537 1.00 1.00 C ATOM 268 O TYR A 16 -2.953 -4.087 -4.706 1.00 1.00 O ATOM 269 CB TYR A 16 -2.129 -5.536 -2.027 1.00 1.00 C ATOM 270 CG TYR A 16 -0.931 -5.069 -2.856 1.00 1.00 C ATOM 271 CD1 TYR A 16 -0.600 -5.729 -4.022 1.00 1.00 C ATOM 272 CD2 TYR A 16 -0.183 -3.987 -2.439 1.00 1.00 C ATOM 273 CE1 TYR A 16 0.527 -5.290 -4.803 1.00 1.00 C ATOM 274 CE2 TYR A 16 0.945 -3.548 -3.220 1.00 1.00 C ATOM 275 CZ TYR A 16 1.244 -4.221 -4.364 1.00 1.00 C ATOM 276 OH TYR A 16 2.308 -3.806 -5.101 1.00 1.00 O ATOM 0 H TYR A 16 -3.999 -6.168 -4.391 1.00 1.00 H new ATOM 0 HA TYR A 16 -4.222 -4.903 -1.865 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -2.055 -5.108 -1.027 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -2.079 -6.619 -1.914 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -1.187 -6.575 -4.349 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -0.443 -3.469 -1.527 1.00 1.00 H new ATOM 0 HE1 TYR A 16 0.797 -5.798 -5.717 1.00 1.00 H new ATOM 0 HE2 TYR A 16 1.540 -2.704 -2.905 1.00 1.00 H new ATOM 0 HH TYR A 16 2.725 -3.032 -4.667 1.00 1.00 H new ATOM 286 N PRO A 17 -3.572 -2.746 -2.952 1.00 1.00 N ATOM 287 CA PRO A 17 -3.446 -1.506 -3.698 1.00 1.00 C ATOM 288 C PRO A 17 -1.976 -1.128 -3.890 1.00 1.00 C ATOM 289 O PRO A 17 -1.397 -1.388 -4.944 1.00 1.00 O ATOM 290 CB PRO A 17 -4.222 -0.479 -2.889 1.00 1.00 C ATOM 291 CG PRO A 17 -4.360 -1.066 -1.494 1.00 1.00 C ATOM 292 CD PRO A 17 -3.995 -2.540 -1.570 1.00 1.00 C ATOM 0 HA PRO A 17 -3.846 -1.582 -4.709 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.696 0.475 -2.861 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -5.200 -0.291 -3.332 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -3.705 -0.546 -0.795 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.379 -0.944 -1.127 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.196 -2.787 -0.870 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.846 -3.172 -1.318 1.00 1.00 H new ATOM 300 N ASN A 18 -1.413 -0.522 -2.855 1.00 1.00 N ATOM 301 CA ASN A 18 -0.022 -0.106 -2.896 1.00 1.00 C ATOM 302 C ASN A 18 0.416 0.336 -1.498 1.00 1.00 C ATOM 303 O ASN A 18 1.198 -0.351 -0.843 1.00 1.00 O ATOM 304 CB ASN A 18 0.172 1.076 -3.848 1.00 1.00 C ATOM 305 CG ASN A 18 -1.168 1.732 -4.187 1.00 1.00 C ATOM 306 OD1 ASN A 18 -1.920 2.149 -3.323 1.00 1.00 O ATOM 307 ND2 ASN A 18 -1.422 1.800 -5.491 1.00 1.00 N ATOM 0 H ASN A 18 -1.896 -0.309 -1.982 1.00 1.00 H new ATOM 0 HA ASN A 18 0.572 -0.951 -3.244 1.00 1.00 H new ATOM 0 HB2 ASN A 18 0.835 1.810 -3.391 1.00 1.00 H new ATOM 0 HB3 ASN A 18 0.656 0.735 -4.763 1.00 1.00 H new ATOM 0 HD21 ASN A 18 -2.291 2.221 -5.820 1.00 1.00 H new ATOM 0 HD22 ASN A 18 -0.748 1.431 -6.162 1.00 1.00 H new ATOM 314 N GLN A 19 -0.108 1.480 -1.083 1.00 1.00 N ATOM 315 CA GLN A 19 0.219 2.021 0.225 1.00 1.00 C ATOM 316 C GLN A 19 1.725 2.261 0.339 1.00 1.00 C ATOM 317 O GLN A 19 2.334 1.935 1.358 1.00 1.00 O ATOM 318 CB GLN A 19 -0.276 1.098 1.340 1.00 1.00 C ATOM 319 CG GLN A 19 -1.613 0.454 0.966 1.00 1.00 C ATOM 320 CD GLN A 19 -2.274 -0.187 2.188 1.00 1.00 C ATOM 321 OE1 GLN A 19 -3.401 0.113 2.545 1.00 1.00 O ATOM 322 NE2 GLN A 19 -1.511 -1.084 2.807 1.00 1.00 N ATOM 0 H GLN A 19 -0.756 2.047 -1.629 1.00 1.00 H new ATOM 0 HA GLN A 19 -0.291 2.978 0.338 1.00 1.00 H new ATOM 0 HB2 GLN A 19 0.465 0.322 1.530 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.387 1.665 2.264 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -2.277 1.207 0.542 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -1.454 -0.301 0.196 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -0.576 -1.288 2.455 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -1.861 -1.568 3.634 1.00 1.00 H new ATOM 331 N VAL A 20 2.284 2.827 -0.720 1.00 1.00 N ATOM 332 CA VAL A 20 3.709 3.113 -0.752 1.00 1.00 C ATOM 333 C VAL A 20 3.946 4.413 -1.523 1.00 1.00 C ATOM 334 O VAL A 20 4.215 4.386 -2.723 1.00 1.00 O ATOM 335 CB VAL A 20 4.469 1.922 -1.338 1.00 1.00 C ATOM 336 CG1 VAL A 20 4.453 0.733 -0.375 1.00 1.00 C ATOM 337 CG2 VAL A 20 3.903 1.530 -2.704 1.00 1.00 C ATOM 0 H VAL A 20 1.776 3.096 -1.563 1.00 1.00 H new ATOM 0 HA VAL A 20 4.092 3.260 0.258 1.00 1.00 H new ATOM 0 HB VAL A 20 5.507 2.223 -1.479 1.00 1.00 H new ATOM 0 HG11 VAL A 20 5.000 -0.100 -0.816 1.00 1.00 H new ATOM 0 HG12 VAL A 20 4.925 1.020 0.565 1.00 1.00 H new ATOM 0 HG13 VAL A 20 3.423 0.431 -0.187 1.00 1.00 H new ATOM 0 HG21 VAL A 20 4.461 0.681 -3.099 1.00 1.00 H new ATOM 0 HG22 VAL A 20 2.853 1.257 -2.598 1.00 1.00 H new ATOM 0 HG23 VAL A 20 3.991 2.373 -3.390 1.00 1.00 H new ATOM 347 N TYR A 21 3.839 5.520 -0.803 1.00 1.00 N ATOM 348 CA TYR A 21 4.038 6.827 -1.405 1.00 1.00 C ATOM 349 C TYR A 21 3.738 7.944 -0.403 1.00 1.00 C ATOM 350 O TYR A 21 3.353 7.675 0.734 1.00 1.00 O ATOM 351 CB TYR A 21 3.042 6.915 -2.562 1.00 1.00 C ATOM 352 CG TYR A 21 1.727 6.176 -2.309 1.00 1.00 C ATOM 353 CD1 TYR A 21 1.141 6.218 -1.060 1.00 1.00 C ATOM 354 CD2 TYR A 21 1.125 5.467 -3.329 1.00 1.00 C ATOM 355 CE1 TYR A 21 -0.097 5.522 -0.821 1.00 1.00 C ATOM 356 CE2 TYR A 21 -0.113 4.772 -3.091 1.00 1.00 C ATOM 357 CZ TYR A 21 -0.663 4.834 -1.848 1.00 1.00 C ATOM 358 OH TYR A 21 -1.832 4.177 -1.623 1.00 1.00 O ATOM 0 H TYR A 21 3.617 5.538 0.192 1.00 1.00 H new ATOM 0 HA TYR A 21 5.071 6.945 -1.733 1.00 1.00 H new ATOM 0 HB2 TYR A 21 2.825 7.964 -2.762 1.00 1.00 H new ATOM 0 HB3 TYR A 21 3.508 6.510 -3.460 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.611 6.773 -0.262 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.583 5.434 -4.306 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.565 5.546 0.152 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -0.594 4.214 -3.881 1.00 1.00 H new ATOM 0 HH TYR A 21 -2.038 3.603 -2.390 1.00 1.00 H new ATOM 368 N TYR A 22 3.925 9.173 -0.861 1.00 1.00 N ATOM 369 CA TYR A 22 3.678 10.331 -0.020 1.00 1.00 C ATOM 370 C TYR A 22 2.282 10.904 -0.271 1.00 1.00 C ATOM 371 O TYR A 22 2.127 12.110 -0.460 1.00 1.00 O ATOM 372 CB TYR A 22 4.724 11.374 -0.420 1.00 1.00 C ATOM 373 CG TYR A 22 5.099 11.341 -1.903 1.00 1.00 C ATOM 374 CD1 TYR A 22 4.180 11.733 -2.856 1.00 1.00 C ATOM 375 CD2 TYR A 22 6.356 10.920 -2.288 1.00 1.00 C ATOM 376 CE1 TYR A 22 4.533 11.702 -4.251 1.00 1.00 C ATOM 377 CE2 TYR A 22 6.709 10.890 -3.684 1.00 1.00 C ATOM 378 CZ TYR A 22 5.780 11.282 -4.597 1.00 1.00 C ATOM 379 OH TYR A 22 6.113 11.254 -5.915 1.00 1.00 O ATOM 0 H TYR A 22 4.245 9.392 -1.804 1.00 1.00 H new ATOM 0 HA TYR A 22 3.740 10.060 1.034 1.00 1.00 H new ATOM 0 HB2 TYR A 22 4.346 12.366 -0.173 1.00 1.00 H new ATOM 0 HB3 TYR A 22 5.624 11.218 0.175 1.00 1.00 H new ATOM 0 HD1 TYR A 22 3.197 12.063 -2.555 1.00 1.00 H new ATOM 0 HD2 TYR A 22 7.075 10.613 -1.542 1.00 1.00 H new ATOM 0 HE1 TYR A 22 3.824 12.006 -5.007 1.00 1.00 H new ATOM 0 HE2 TYR A 22 7.689 10.564 -3.999 1.00 1.00 H new ATOM 0 HH TYR A 22 7.034 10.934 -6.013 1.00 1.00 H new ATOM 389 N ARG A 23 1.301 10.013 -0.264 1.00 1.00 N ATOM 390 CA ARG A 23 -0.077 10.415 -0.489 1.00 1.00 C ATOM 391 C ARG A 23 -0.860 10.385 0.825 1.00 1.00 C ATOM 392 O ARG A 23 -1.664 11.277 1.093 1.00 1.00 O ATOM 393 CB ARG A 23 -0.760 9.496 -1.503 1.00 1.00 C ATOM 394 CG ARG A 23 -0.816 10.150 -2.886 1.00 1.00 C ATOM 395 CD ARG A 23 0.336 9.664 -3.768 1.00 1.00 C ATOM 396 NE ARG A 23 -0.036 8.395 -4.432 1.00 1.00 N ATOM 397 CZ ARG A 23 -0.755 8.320 -5.561 1.00 1.00 C ATOM 398 NH1 ARG A 23 -1.085 9.439 -6.220 1.00 1.00 N ATOM 399 NH2 ARG A 23 -1.142 7.126 -6.031 1.00 1.00 N ATOM 0 H ARG A 23 1.433 9.014 -0.106 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.066 11.430 -0.886 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.219 8.552 -1.565 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.770 9.263 -1.166 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -1.768 9.918 -3.364 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -0.767 11.234 -2.782 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.575 10.419 -4.517 1.00 1.00 H new ATOM 0 HD3 ARG A 23 1.232 9.519 -3.164 1.00 1.00 H new ATOM 0 HE ARG A 23 0.274 7.523 -4.004 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -0.789 10.347 -5.863 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -1.632 9.382 -7.079 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -0.889 6.274 -5.530 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -1.689 7.069 -6.890 1.00 1.00 H new ATOM 413 N PRO A 24 -0.590 9.323 1.630 1.00 1.00 N ATOM 414 CA PRO A 24 -1.260 9.165 2.910 1.00 1.00 C ATOM 415 C PRO A 24 -0.697 10.138 3.947 1.00 1.00 C ATOM 416 O PRO A 24 -0.784 9.890 5.149 1.00 1.00 O ATOM 417 CB PRO A 24 -1.049 7.708 3.287 1.00 1.00 C ATOM 418 CG PRO A 24 0.117 7.223 2.441 1.00 1.00 C ATOM 419 CD PRO A 24 0.356 8.248 1.345 1.00 1.00 C ATOM 0 HA PRO A 24 -2.323 9.400 2.860 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -0.829 7.608 4.350 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -1.945 7.120 3.090 1.00 1.00 H new ATOM 0 HG2 PRO A 24 1.010 7.105 3.054 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -0.105 6.247 2.009 1.00 1.00 H new ATOM 0 HD2 PRO A 24 1.384 8.611 1.359 1.00 1.00 H new ATOM 0 HD3 PRO A 24 0.183 7.820 0.358 1.00 1.00 H new ATOM 427 N VAL A 25 -0.132 11.227 3.446 1.00 1.00 N ATOM 428 CA VAL A 25 0.445 12.239 4.314 1.00 1.00 C ATOM 429 C VAL A 25 -0.455 13.476 4.316 1.00 1.00 C ATOM 430 O VAL A 25 -0.402 14.285 5.241 1.00 1.00 O ATOM 431 CB VAL A 25 1.880 12.544 3.880 1.00 1.00 C ATOM 432 CG1 VAL A 25 2.777 11.316 4.051 1.00 1.00 C ATOM 433 CG2 VAL A 25 1.920 13.057 2.439 1.00 1.00 C ATOM 0 H VAL A 25 -0.062 11.430 2.449 1.00 1.00 H new ATOM 0 HA VAL A 25 0.500 11.876 5.340 1.00 1.00 H new ATOM 0 HB VAL A 25 2.265 13.333 4.526 1.00 1.00 H new ATOM 0 HG11 VAL A 25 3.791 11.560 3.735 1.00 1.00 H new ATOM 0 HG12 VAL A 25 2.785 11.015 5.098 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.394 10.498 3.441 1.00 1.00 H new ATOM 0 HG21 VAL A 25 2.952 13.266 2.156 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.507 12.301 1.772 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.330 13.970 2.361 1.00 1.00 H new ATOM 443 N CYS A 26 -1.260 13.585 3.269 1.00 1.00 N ATOM 444 CA CYS A 26 -2.170 14.710 3.138 1.00 1.00 C ATOM 445 C CYS A 26 -3.082 14.735 4.366 1.00 1.00 C ATOM 446 O CYS A 26 -3.851 13.762 4.522 1.00 1.00 O ATOM 447 CB CYS A 26 -2.968 14.643 1.835 1.00 1.00 C ATOM 448 SG CYS A 26 -1.889 15.062 0.417 1.00 1.00 S ATOM 449 OXT CYS A 26 -2.989 15.727 5.122 1.00 1.00 O ATOM 0 H CYS A 26 -1.301 12.912 2.503 1.00 1.00 H new ATOM 0 HA CYS A 26 -1.601 15.638 3.091 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -3.383 13.644 1.704 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -3.810 15.334 1.879 1.00 1.00 H new ATOM 0 HG CYS A 26 -2.576 15.000 -0.685 1.00 1.00 H new TER 455 CYS A 26