USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 167 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 CYS N :NH3+ 152:sc= 0.336 (180deg=0.052) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 7 ASN : amide:sc= -0.449 X(o=-0.45,f=-0.94) USER MOD Single : A 9 LYS NZ :NH3+ -150:sc= 1.06 (180deg=0.0363) USER MOD Single : A 12 MET CE :methyl -111:sc= -0.61 (180deg=-2.01!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -1.79! K(o=-1.8!,f=0.43) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0.039) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.994 -2.049 -7.626 1.00 1.57 N ATOM 2 CA CYS A 1 -0.600 -1.392 -6.358 1.00 1.10 C ATOM 3 C CYS A 1 -0.694 0.122 -6.507 1.00 0.72 C ATOM 4 O CYS A 1 -0.945 0.625 -7.602 1.00 0.91 O ATOM 5 CB CYS A 1 0.829 -1.794 -5.977 1.00 1.08 C ATOM 6 SG CYS A 1 1.080 -3.596 -5.875 1.00 1.21 S ATOM 0 H1 CYS A 1 -0.509 -2.965 -7.708 1.00 1.57 H new ATOM 0 H2 CYS A 1 -2.023 -2.200 -7.634 1.00 1.57 H new ATOM 0 H3 CYS A 1 -0.727 -1.443 -8.428 1.00 1.57 H new ATOM 0 HA CYS A 1 -1.278 -1.714 -5.568 1.00 1.10 H new ATOM 0 HB2 CYS A 1 1.521 -1.381 -6.711 1.00 1.08 H new ATOM 0 HB3 CYS A 1 1.079 -1.346 -5.015 1.00 1.08 H new ATOM 13 N SER A 2 -0.521 0.846 -5.407 1.00 0.70 N ATOM 14 CA SER A 2 -0.487 2.302 -5.451 1.00 0.86 C ATOM 15 C SER A 2 0.463 2.845 -4.390 1.00 0.73 C ATOM 16 O SER A 2 0.040 3.278 -3.319 1.00 0.80 O ATOM 17 CB SER A 2 -1.886 2.885 -5.253 1.00 1.40 C ATOM 18 OG SER A 2 -2.783 2.395 -6.235 1.00 1.87 O ATOM 0 H SER A 2 -0.402 0.449 -4.475 1.00 0.70 H new ATOM 0 HA SER A 2 -0.125 2.602 -6.434 1.00 0.86 H new ATOM 0 HB2 SER A 2 -2.253 2.629 -4.259 1.00 1.40 H new ATOM 0 HB3 SER A 2 -1.842 3.973 -5.306 1.00 1.40 H new ATOM 0 HG SER A 2 -3.672 2.780 -6.087 1.00 1.87 H new ATOM 24 N CYS A 3 1.750 2.784 -4.680 1.00 0.74 N ATOM 25 CA CYS A 3 2.757 3.261 -3.757 1.00 0.67 C ATOM 26 C CYS A 3 3.883 3.978 -4.492 1.00 0.80 C ATOM 27 O CYS A 3 4.519 3.419 -5.387 1.00 1.00 O ATOM 28 CB CYS A 3 3.292 2.101 -2.926 1.00 0.67 C ATOM 29 SG CYS A 3 3.806 0.640 -3.886 1.00 0.99 S ATOM 0 H CYS A 3 2.121 2.407 -5.552 1.00 0.74 H new ATOM 0 HA CYS A 3 2.297 3.986 -3.085 1.00 0.67 H new ATOM 0 HB2 CYS A 3 4.144 2.453 -2.344 1.00 0.67 H new ATOM 0 HB3 CYS A 3 2.523 1.798 -2.215 1.00 0.67 H new ATOM 34 N ASN A 4 4.115 5.218 -4.097 1.00 0.96 N ATOM 35 CA ASN A 4 5.113 6.076 -4.726 1.00 1.19 C ATOM 36 C ASN A 4 5.486 7.202 -3.769 1.00 0.86 C ATOM 37 O ASN A 4 6.658 7.417 -3.463 1.00 1.09 O ATOM 38 CB ASN A 4 4.544 6.656 -6.027 1.00 1.55 C ATOM 39 CG ASN A 4 5.435 7.712 -6.655 1.00 2.17 C ATOM 40 OD1 ASN A 4 6.661 7.631 -6.600 1.00 2.57 O ATOM 41 ND2 ASN A 4 4.816 8.722 -7.250 1.00 2.93 N ATOM 0 H ASN A 4 3.615 5.663 -3.327 1.00 0.96 H new ATOM 0 HA ASN A 4 6.005 5.494 -4.958 1.00 1.19 H new ATOM 0 HB2 ASN A 4 4.393 5.847 -6.741 1.00 1.55 H new ATOM 0 HB3 ASN A 4 3.565 7.090 -5.825 1.00 1.55 H new ATOM 0 HD21 ASN A 4 5.359 9.469 -7.684 1.00 2.93 H new ATOM 0 HD22 ASN A 4 3.797 8.752 -7.274 1.00 2.93 H new ATOM 48 N ASP A 5 4.471 7.906 -3.292 1.00 0.58 N ATOM 49 CA ASP A 5 4.657 8.980 -2.324 1.00 0.70 C ATOM 50 C ASP A 5 4.956 8.414 -0.939 1.00 0.65 C ATOM 51 O ASP A 5 5.673 9.025 -0.144 1.00 1.02 O ATOM 52 CB ASP A 5 3.400 9.853 -2.270 1.00 0.98 C ATOM 53 CG ASP A 5 3.516 11.007 -1.294 1.00 1.71 C ATOM 54 OD1 ASP A 5 4.034 12.074 -1.688 1.00 2.32 O ATOM 55 OD2 ASP A 5 3.063 10.865 -0.139 1.00 2.18 O ATOM 0 H ASP A 5 3.500 7.752 -3.562 1.00 0.58 H new ATOM 0 HA ASP A 5 5.506 9.587 -2.639 1.00 0.70 H new ATOM 0 HB2 ASP A 5 3.196 10.247 -3.266 1.00 0.98 H new ATOM 0 HB3 ASP A 5 2.547 9.234 -1.991 1.00 0.98 H new ATOM 60 N ILE A 6 4.408 7.237 -0.663 1.00 0.44 N ATOM 61 CA ILE A 6 4.566 6.601 0.640 1.00 0.46 C ATOM 62 C ILE A 6 5.872 5.822 0.742 1.00 0.59 C ATOM 63 O ILE A 6 6.568 5.603 -0.252 1.00 0.97 O ATOM 64 CB ILE A 6 3.393 5.651 0.961 1.00 0.45 C ATOM 65 CG1 ILE A 6 3.204 4.623 -0.158 1.00 0.52 C ATOM 66 CG2 ILE A 6 2.115 6.442 1.189 1.00 0.62 C ATOM 67 CD1 ILE A 6 2.102 3.621 0.116 1.00 0.67 C ATOM 0 H ILE A 6 3.848 6.702 -1.326 1.00 0.44 H new ATOM 0 HA ILE A 6 4.580 7.413 1.367 1.00 0.46 H new ATOM 0 HB ILE A 6 3.630 5.111 1.878 1.00 0.45 H new ATOM 0 HG12 ILE A 6 2.983 5.147 -1.088 1.00 0.52 H new ATOM 0 HG13 ILE A 6 4.141 4.087 -0.309 1.00 0.52 H new ATOM 0 HG21 ILE A 6 1.298 5.756 1.414 1.00 0.62 H new ATOM 0 HG22 ILE A 6 2.255 7.127 2.026 1.00 0.62 H new ATOM 0 HG23 ILE A 6 1.874 7.011 0.291 1.00 0.62 H new ATOM 0 HD11 ILE A 6 2.027 2.925 -0.720 1.00 0.67 H new ATOM 0 HD12 ILE A 6 2.330 3.069 1.028 1.00 0.67 H new ATOM 0 HD13 ILE A 6 1.155 4.146 0.237 1.00 0.67 H new ATOM 79 N ASN A 7 6.173 5.390 1.959 1.00 0.81 N ATOM 80 CA ASN A 7 7.416 4.689 2.268 1.00 1.05 C ATOM 81 C ASN A 7 7.429 3.256 1.726 1.00 0.65 C ATOM 82 O ASN A 7 6.385 2.684 1.395 1.00 1.13 O ATOM 83 CB ASN A 7 7.650 4.686 3.783 1.00 1.87 C ATOM 84 CG ASN A 7 6.393 4.361 4.569 1.00 2.50 C ATOM 85 OD1 ASN A 7 5.617 5.253 4.913 1.00 3.28 O ATOM 86 ND2 ASN A 7 6.172 3.089 4.846 1.00 2.58 N ATOM 0 H ASN A 7 5.560 5.516 2.765 1.00 0.81 H new ATOM 0 HA ASN A 7 8.225 5.225 1.772 1.00 1.05 H new ATOM 0 HB2 ASN A 7 8.424 3.958 4.026 1.00 1.87 H new ATOM 0 HB3 ASN A 7 8.024 5.663 4.091 1.00 1.87 H new ATOM 0 HD21 ASN A 7 5.335 2.817 5.362 1.00 2.58 H new ATOM 0 HD22 ASN A 7 6.838 2.378 4.544 1.00 2.58 H new ATOM 93 N ASP A 8 8.629 2.681 1.681 1.00 0.52 N ATOM 94 CA ASP A 8 8.872 1.379 1.052 1.00 0.63 C ATOM 95 C ASP A 8 8.082 0.255 1.722 1.00 0.46 C ATOM 96 O ASP A 8 7.425 -0.540 1.046 1.00 0.41 O ATOM 97 CB ASP A 8 10.376 1.048 1.089 1.00 1.21 C ATOM 98 CG ASP A 8 10.880 0.693 2.481 1.00 1.73 C ATOM 99 OD1 ASP A 8 10.618 1.460 3.425 1.00 2.35 O ATOM 100 OD2 ASP A 8 11.562 -0.346 2.635 1.00 2.26 O ATOM 0 H ASP A 8 9.466 3.105 2.081 1.00 0.52 H new ATOM 0 HA ASP A 8 8.532 1.451 0.019 1.00 0.63 H new ATOM 0 HB2 ASP A 8 10.574 0.215 0.415 1.00 1.21 H new ATOM 0 HB3 ASP A 8 10.938 1.903 0.713 1.00 1.21 H new ATOM 105 N LYS A 9 8.146 0.197 3.045 1.00 0.44 N ATOM 106 CA LYS A 9 7.512 -0.870 3.807 1.00 0.39 C ATOM 107 C LYS A 9 6.014 -0.943 3.560 1.00 0.28 C ATOM 108 O LYS A 9 5.462 -2.028 3.433 1.00 0.31 O ATOM 109 CB LYS A 9 7.809 -0.697 5.291 1.00 0.55 C ATOM 110 CG LYS A 9 9.179 -1.227 5.675 1.00 1.21 C ATOM 111 CD LYS A 9 9.607 -0.752 7.050 1.00 2.14 C ATOM 112 CE LYS A 9 10.066 0.699 7.014 1.00 2.73 C ATOM 113 NZ LYS A 9 11.244 0.885 6.121 1.00 3.58 N ATOM 0 H LYS A 9 8.636 0.884 3.618 1.00 0.44 H new ATOM 0 HA LYS A 9 7.933 -1.816 3.465 1.00 0.39 H new ATOM 0 HB2 LYS A 9 7.746 0.360 5.550 1.00 0.55 H new ATOM 0 HB3 LYS A 9 7.047 -1.214 5.874 1.00 0.55 H new ATOM 0 HG2 LYS A 9 9.164 -2.317 5.656 1.00 1.21 H new ATOM 0 HG3 LYS A 9 9.912 -0.905 4.936 1.00 1.21 H new ATOM 0 HD2 LYS A 9 8.776 -0.856 7.748 1.00 2.14 H new ATOM 0 HD3 LYS A 9 10.415 -1.383 7.420 1.00 2.14 H new ATOM 0 HE2 LYS A 9 9.247 1.331 6.671 1.00 2.73 H new ATOM 0 HE3 LYS A 9 10.320 1.025 8.023 1.00 2.73 H new ATOM 0 HZ1 LYS A 9 11.826 1.672 6.473 1.00 3.58 H new ATOM 0 HZ2 LYS A 9 11.811 0.014 6.109 1.00 3.58 H new ATOM 0 HZ3 LYS A 9 10.918 1.100 5.157 1.00 3.58 H new ATOM 127 N GLU A 10 5.366 0.205 3.458 1.00 0.22 N ATOM 128 CA GLU A 10 3.934 0.231 3.218 1.00 0.21 C ATOM 129 C GLU A 10 3.653 -0.208 1.792 1.00 0.18 C ATOM 130 O GLU A 10 2.745 -0.996 1.545 1.00 0.24 O ATOM 131 CB GLU A 10 3.376 1.633 3.467 1.00 0.29 C ATOM 132 CG GLU A 10 1.860 1.713 3.383 1.00 0.35 C ATOM 133 CD GLU A 10 1.324 3.028 3.914 1.00 0.70 C ATOM 134 OE1 GLU A 10 1.504 3.313 5.114 1.00 0.98 O ATOM 135 OE2 GLU A 10 0.708 3.782 3.129 1.00 1.45 O ATOM 0 H GLU A 10 5.804 1.123 3.537 1.00 0.22 H new ATOM 0 HA GLU A 10 3.442 -0.456 3.907 1.00 0.21 H new ATOM 0 HB2 GLU A 10 3.694 1.971 4.453 1.00 0.29 H new ATOM 0 HB3 GLU A 10 3.808 2.320 2.740 1.00 0.29 H new ATOM 0 HG2 GLU A 10 1.549 1.588 2.346 1.00 0.35 H new ATOM 0 HG3 GLU A 10 1.423 0.890 3.948 1.00 0.35 H new ATOM 142 N CYS A 11 4.479 0.281 0.872 1.00 0.18 N ATOM 143 CA CYS A 11 4.368 -0.063 -0.540 1.00 0.24 C ATOM 144 C CYS A 11 4.406 -1.572 -0.741 1.00 0.27 C ATOM 145 O CYS A 11 3.456 -2.156 -1.256 1.00 0.34 O ATOM 146 CB CYS A 11 5.503 0.606 -1.328 1.00 0.28 C ATOM 147 SG CYS A 11 5.610 0.141 -3.095 1.00 0.43 S ATOM 0 H CYS A 11 5.241 0.925 1.084 1.00 0.18 H new ATOM 0 HA CYS A 11 3.409 0.301 -0.909 1.00 0.24 H new ATOM 0 HB2 CYS A 11 5.381 1.687 -1.261 1.00 0.28 H new ATOM 0 HB3 CYS A 11 6.450 0.361 -0.847 1.00 0.28 H new ATOM 152 N MET A 12 5.491 -2.202 -0.302 1.00 0.25 N ATOM 153 CA MET A 12 5.675 -3.633 -0.504 1.00 0.32 C ATOM 154 C MET A 12 4.618 -4.431 0.266 1.00 0.32 C ATOM 155 O MET A 12 4.140 -5.460 -0.213 1.00 0.41 O ATOM 156 CB MET A 12 7.097 -4.060 -0.087 1.00 0.37 C ATOM 157 CG MET A 12 7.344 -4.068 1.418 1.00 0.45 C ATOM 158 SD MET A 12 6.836 -5.617 2.191 1.00 1.00 S ATOM 159 CE MET A 12 6.599 -5.088 3.885 1.00 0.88 C ATOM 0 H MET A 12 6.255 -1.744 0.195 1.00 0.25 H new ATOM 0 HA MET A 12 5.552 -3.848 -1.566 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.291 -5.058 -0.479 1.00 0.37 H new ATOM 0 HB3 MET A 12 7.816 -3.388 -0.556 1.00 0.37 H new ATOM 0 HG2 MET A 12 8.404 -3.900 1.610 1.00 0.45 H new ATOM 0 HG3 MET A 12 6.802 -3.241 1.877 1.00 0.45 H new ATOM 0 HE1 MET A 12 7.372 -5.528 4.515 1.00 0.88 H new ATOM 0 HE2 MET A 12 6.662 -4.001 3.939 1.00 0.88 H new ATOM 0 HE3 MET A 12 5.618 -5.412 4.234 1.00 0.88 H new ATOM 169 N TYR A 13 4.236 -3.929 1.442 1.00 0.26 N ATOM 170 CA TYR A 13 3.300 -4.631 2.316 1.00 0.29 C ATOM 171 C TYR A 13 1.960 -4.846 1.637 1.00 0.30 C ATOM 172 O TYR A 13 1.448 -5.963 1.590 1.00 0.35 O ATOM 173 CB TYR A 13 3.097 -3.860 3.627 1.00 0.33 C ATOM 174 CG TYR A 13 1.946 -4.371 4.468 1.00 0.45 C ATOM 175 CD1 TYR A 13 2.027 -5.589 5.129 1.00 0.60 C ATOM 176 CD2 TYR A 13 0.773 -3.636 4.589 1.00 0.51 C ATOM 177 CE1 TYR A 13 0.974 -6.059 5.888 1.00 0.74 C ATOM 178 CE2 TYR A 13 -0.286 -4.100 5.346 1.00 0.65 C ATOM 179 CZ TYR A 13 -0.181 -5.312 5.994 1.00 0.75 C ATOM 180 OH TYR A 13 -1.234 -5.782 6.747 1.00 0.91 O ATOM 0 H TYR A 13 4.563 -3.036 1.810 1.00 0.26 H new ATOM 0 HA TYR A 13 3.734 -5.606 2.538 1.00 0.29 H new ATOM 0 HB2 TYR A 13 4.014 -3.913 4.214 1.00 0.33 H new ATOM 0 HB3 TYR A 13 2.926 -2.809 3.396 1.00 0.33 H new ATOM 0 HD1 TYR A 13 2.928 -6.178 5.048 1.00 0.60 H new ATOM 0 HD2 TYR A 13 0.687 -2.686 4.083 1.00 0.51 H new ATOM 0 HE1 TYR A 13 1.054 -7.008 6.397 1.00 0.74 H new ATOM 0 HE2 TYR A 13 -1.191 -3.516 5.429 1.00 0.65 H new ATOM 0 HH TYR A 13 -1.970 -5.136 6.719 1.00 0.91 H new ATOM 190 N PHE A 14 1.388 -3.785 1.100 1.00 0.29 N ATOM 191 CA PHE A 14 0.063 -3.892 0.537 1.00 0.34 C ATOM 192 C PHE A 14 0.125 -4.112 -0.970 1.00 0.33 C ATOM 193 O PHE A 14 -0.902 -4.260 -1.617 1.00 0.41 O ATOM 194 CB PHE A 14 -0.778 -2.659 0.882 1.00 0.39 C ATOM 195 CG PHE A 14 -0.683 -1.553 -0.117 1.00 0.34 C ATOM 196 CD1 PHE A 14 0.444 -0.759 -0.152 1.00 0.28 C ATOM 197 CD2 PHE A 14 -1.705 -1.308 -1.013 1.00 0.46 C ATOM 198 CE1 PHE A 14 0.558 0.264 -1.059 1.00 0.33 C ATOM 199 CE2 PHE A 14 -1.602 -0.283 -1.928 1.00 0.50 C ATOM 200 CZ PHE A 14 -0.549 0.486 -1.984 1.00 0.44 C ATOM 0 H PHE A 14 1.812 -2.859 1.043 1.00 0.29 H new ATOM 0 HA PHE A 14 -0.422 -4.762 0.979 1.00 0.34 H new ATOM 0 HB2 PHE A 14 -1.821 -2.960 0.976 1.00 0.39 H new ATOM 0 HB3 PHE A 14 -0.466 -2.281 1.856 1.00 0.39 H new ATOM 0 HD1 PHE A 14 1.248 -0.945 0.544 1.00 0.28 H new ATOM 0 HD2 PHE A 14 -2.592 -1.924 -0.996 1.00 0.46 H new ATOM 0 HE1 PHE A 14 1.440 0.886 -1.088 1.00 0.33 H new ATOM 0 HE2 PHE A 14 -2.415 -0.111 -2.618 1.00 0.50 H new ATOM 0 HZ PHE A 14 -0.497 1.283 -2.711 1.00 0.44 H new ATOM 210 N CYS A 15 1.323 -4.142 -1.534 1.00 0.30 N ATOM 211 CA CYS A 15 1.461 -4.393 -2.965 1.00 0.39 C ATOM 212 C CYS A 15 1.114 -5.851 -3.295 1.00 0.39 C ATOM 213 O CYS A 15 0.427 -6.124 -4.278 1.00 0.57 O ATOM 214 CB CYS A 15 2.873 -4.060 -3.451 1.00 0.47 C ATOM 215 SG CYS A 15 3.004 -3.810 -5.256 1.00 0.80 S ATOM 0 H CYS A 15 2.201 -3.999 -1.035 1.00 0.30 H new ATOM 0 HA CYS A 15 0.760 -3.741 -3.486 1.00 0.39 H new ATOM 0 HB2 CYS A 15 3.216 -3.158 -2.945 1.00 0.47 H new ATOM 0 HB3 CYS A 15 3.546 -4.866 -3.157 1.00 0.47 H new ATOM 220 N HIS A 16 1.571 -6.785 -2.460 1.00 0.30 N ATOM 221 CA HIS A 16 1.251 -8.205 -2.656 1.00 0.40 C ATOM 222 C HIS A 16 -0.076 -8.539 -1.985 1.00 0.44 C ATOM 223 O HIS A 16 -0.518 -9.687 -1.950 1.00 0.64 O ATOM 224 CB HIS A 16 2.360 -9.111 -2.108 1.00 0.47 C ATOM 225 CG HIS A 16 2.502 -9.133 -0.608 1.00 0.47 C ATOM 226 ND1 HIS A 16 2.272 -10.264 0.139 1.00 0.58 N ATOM 227 CD2 HIS A 16 2.882 -8.178 0.276 1.00 0.43 C ATOM 228 CE1 HIS A 16 2.504 -10.010 1.411 1.00 0.60 C ATOM 229 NE2 HIS A 16 2.877 -8.751 1.524 1.00 0.50 N ATOM 0 H HIS A 16 2.158 -6.590 -1.649 1.00 0.30 H new ATOM 0 HA HIS A 16 1.170 -8.385 -3.728 1.00 0.40 H new ATOM 0 HB2 HIS A 16 2.176 -10.129 -2.452 1.00 0.47 H new ATOM 0 HB3 HIS A 16 3.309 -8.795 -2.540 1.00 0.47 H new ATOM 0 HD2 HIS A 16 3.141 -7.156 0.042 1.00 0.43 H new ATOM 0 HE1 HIS A 16 2.405 -10.714 2.224 1.00 0.60 H new ATOM 0 HE2 HIS A 16 3.122 -8.280 2.395 1.00 0.50 H new ATOM 238 N GLN A 17 -0.680 -7.508 -1.444 1.00 0.52 N ATOM 239 CA GLN A 17 -1.962 -7.599 -0.764 1.00 0.53 C ATOM 240 C GLN A 17 -3.073 -7.075 -1.672 1.00 0.59 C ATOM 241 O GLN A 17 -4.043 -7.777 -1.957 1.00 0.98 O ATOM 242 CB GLN A 17 -1.891 -6.776 0.528 1.00 0.48 C ATOM 243 CG GLN A 17 -3.214 -6.617 1.252 1.00 0.55 C ATOM 244 CD GLN A 17 -3.762 -7.933 1.772 1.00 0.90 C ATOM 245 OE1 GLN A 17 -4.512 -8.622 1.086 1.00 1.20 O ATOM 246 NE2 GLN A 17 -3.385 -8.290 2.991 1.00 1.69 N ATOM 0 H GLN A 17 -0.293 -6.564 -1.461 1.00 0.52 H new ATOM 0 HA GLN A 17 -2.183 -8.638 -0.522 1.00 0.53 H new ATOM 0 HB2 GLN A 17 -1.177 -7.247 1.204 1.00 0.48 H new ATOM 0 HB3 GLN A 17 -1.501 -5.786 0.291 1.00 0.48 H new ATOM 0 HG2 GLN A 17 -3.086 -5.927 2.086 1.00 0.55 H new ATOM 0 HG3 GLN A 17 -3.941 -6.168 0.576 1.00 0.55 H new ATOM 0 HE21 GLN A 17 -2.760 -7.689 3.528 1.00 1.69 H new ATOM 0 HE22 GLN A 17 -3.719 -9.166 3.392 1.00 1.69 H new ATOM 255 N ASP A 18 -2.887 -5.839 -2.128 1.00 0.51 N ATOM 256 CA ASP A 18 -3.828 -5.132 -2.995 1.00 0.66 C ATOM 257 C ASP A 18 -5.185 -4.972 -2.326 1.00 0.62 C ATOM 258 O ASP A 18 -6.073 -5.816 -2.456 1.00 0.80 O ATOM 259 CB ASP A 18 -3.982 -5.820 -4.350 1.00 0.92 C ATOM 260 CG ASP A 18 -4.390 -4.843 -5.433 1.00 1.31 C ATOM 261 OD1 ASP A 18 -5.584 -4.467 -5.474 1.00 1.93 O ATOM 262 OD2 ASP A 18 -3.532 -4.457 -6.254 1.00 1.56 O ATOM 0 H ASP A 18 -2.059 -5.288 -1.900 1.00 0.51 H new ATOM 0 HA ASP A 18 -3.410 -4.140 -3.169 1.00 0.66 H new ATOM 0 HB2 ASP A 18 -3.041 -6.296 -4.625 1.00 0.92 H new ATOM 0 HB3 ASP A 18 -4.728 -6.611 -4.274 1.00 0.92 H new ATOM 267 N VAL A 19 -5.335 -3.879 -1.600 1.00 0.64 N ATOM 268 CA VAL A 19 -6.572 -3.579 -0.927 1.00 0.73 C ATOM 269 C VAL A 19 -7.497 -2.806 -1.849 1.00 1.06 C ATOM 270 O VAL A 19 -7.096 -1.826 -2.478 1.00 1.41 O ATOM 271 CB VAL A 19 -6.333 -2.778 0.370 1.00 0.93 C ATOM 272 CG1 VAL A 19 -5.733 -3.669 1.444 1.00 1.27 C ATOM 273 CG2 VAL A 19 -5.431 -1.581 0.111 1.00 1.27 C ATOM 0 H VAL A 19 -4.603 -3.182 -1.465 1.00 0.64 H new ATOM 0 HA VAL A 19 -7.039 -4.526 -0.656 1.00 0.73 H new ATOM 0 HB VAL A 19 -7.297 -2.409 0.721 1.00 0.93 H new ATOM 0 HG11 VAL A 19 -5.571 -3.087 2.351 1.00 1.27 H new ATOM 0 HG12 VAL A 19 -6.415 -4.492 1.657 1.00 1.27 H new ATOM 0 HG13 VAL A 19 -4.781 -4.069 1.095 1.00 1.27 H new ATOM 0 HG21 VAL A 19 -5.278 -1.033 1.041 1.00 1.27 H new ATOM 0 HG22 VAL A 19 -4.469 -1.926 -0.270 1.00 1.27 H new ATOM 0 HG23 VAL A 19 -5.898 -0.926 -0.624 1.00 1.27 H new ATOM 283 N ILE A 20 -8.723 -3.275 -1.946 1.00 1.24 N ATOM 284 CA ILE A 20 -9.721 -2.640 -2.799 1.00 1.68 C ATOM 285 C ILE A 20 -10.439 -1.509 -2.075 1.00 1.81 C ATOM 286 O ILE A 20 -11.336 -0.870 -2.624 1.00 2.38 O ATOM 287 CB ILE A 20 -10.749 -3.659 -3.340 1.00 2.01 C ATOM 288 CG1 ILE A 20 -11.214 -4.646 -2.259 1.00 2.06 C ATOM 289 CG2 ILE A 20 -10.161 -4.411 -4.520 1.00 2.15 C ATOM 290 CD1 ILE A 20 -12.277 -4.101 -1.331 1.00 2.22 C ATOM 0 H ILE A 20 -9.059 -4.097 -1.445 1.00 1.24 H new ATOM 0 HA ILE A 20 -9.181 -2.219 -3.647 1.00 1.68 H new ATOM 0 HB ILE A 20 -11.626 -3.099 -3.663 1.00 2.01 H new ATOM 0 HG12 ILE A 20 -11.598 -5.543 -2.744 1.00 2.06 H new ATOM 0 HG13 ILE A 20 -10.351 -4.949 -1.666 1.00 2.06 H new ATOM 0 HG21 ILE A 20 -10.892 -5.127 -4.896 1.00 2.15 H new ATOM 0 HG22 ILE A 20 -9.905 -3.705 -5.310 1.00 2.15 H new ATOM 0 HG23 ILE A 20 -9.263 -4.941 -4.203 1.00 2.15 H new ATOM 0 HD11 ILE A 20 -12.547 -4.863 -0.600 1.00 2.22 H new ATOM 0 HD12 ILE A 20 -11.893 -3.222 -0.814 1.00 2.22 H new ATOM 0 HD13 ILE A 20 -13.159 -3.825 -1.910 1.00 2.22 H new ATOM 302 N TRP A 21 -10.024 -1.268 -0.848 1.00 1.93 N ATOM 303 CA TRP A 21 -10.581 -0.204 -0.034 1.00 2.10 C ATOM 304 C TRP A 21 -9.489 0.448 0.799 1.00 2.32 C ATOM 305 O TRP A 21 -8.332 0.020 0.761 1.00 2.61 O ATOM 306 CB TRP A 21 -11.714 -0.711 0.858 1.00 2.03 C ATOM 307 CG TRP A 21 -11.492 -2.055 1.484 1.00 1.99 C ATOM 308 CD1 TRP A 21 -10.318 -2.739 1.640 1.00 1.89 C ATOM 309 CD2 TRP A 21 -12.509 -2.877 2.042 1.00 2.48 C ATOM 310 NE1 TRP A 21 -10.556 -3.941 2.261 1.00 2.20 N ATOM 311 CE2 TRP A 21 -11.898 -4.046 2.521 1.00 2.55 C ATOM 312 CE3 TRP A 21 -13.883 -2.724 2.177 1.00 3.11 C ATOM 313 CZ2 TRP A 21 -12.623 -5.066 3.132 1.00 3.15 C ATOM 314 CZ3 TRP A 21 -14.608 -3.733 2.783 1.00 3.70 C ATOM 315 CH2 TRP A 21 -13.976 -4.891 3.255 1.00 3.69 C ATOM 0 H TRP A 21 -9.290 -1.804 -0.385 1.00 1.93 H new ATOM 0 HA TRP A 21 -11.005 0.544 -0.704 1.00 2.10 H new ATOM 0 HB2 TRP A 21 -11.881 0.017 1.652 1.00 2.03 H new ATOM 0 HB3 TRP A 21 -12.628 -0.752 0.266 1.00 2.03 H new ATOM 0 HD1 TRP A 21 -9.348 -2.386 1.322 1.00 1.89 H new ATOM 0 HE1 TRP A 21 -9.850 -4.641 2.491 1.00 2.20 H new ATOM 0 HE3 TRP A 21 -14.376 -1.834 1.815 1.00 3.11 H new ATOM 0 HZ2 TRP A 21 -12.138 -5.960 3.495 1.00 3.15 H new ATOM 0 HZ3 TRP A 21 -15.677 -3.627 2.894 1.00 3.70 H new ATOM 0 HH2 TRP A 21 -14.568 -5.662 3.726 1.00 3.69 H new ATOM 326 N ASP A 22 -9.858 1.463 1.563 1.00 2.55 N ATOM 327 CA ASP A 22 -8.881 2.243 2.311 1.00 2.87 C ATOM 328 C ASP A 22 -9.199 2.215 3.796 1.00 3.17 C ATOM 329 O ASP A 22 -10.112 1.517 4.238 1.00 3.66 O ATOM 330 CB ASP A 22 -8.860 3.701 1.830 1.00 3.17 C ATOM 331 CG ASP A 22 -8.494 3.845 0.366 1.00 3.66 C ATOM 332 OD1 ASP A 22 -7.294 3.803 0.042 1.00 4.21 O ATOM 333 OD2 ASP A 22 -9.414 4.022 -0.466 1.00 3.85 O ATOM 0 H ASP A 22 -10.824 1.767 1.683 1.00 2.55 H new ATOM 0 HA ASP A 22 -7.902 1.796 2.140 1.00 2.87 H new ATOM 0 HB2 ASP A 22 -9.841 4.146 1.997 1.00 3.17 H new ATOM 0 HB3 ASP A 22 -8.148 4.265 2.432 1.00 3.17 H new ATOM 338 N GLU A 23 -8.429 2.967 4.562 1.00 3.52 N ATOM 339 CA GLU A 23 -8.709 3.154 5.971 1.00 4.29 C ATOM 340 C GLU A 23 -9.278 4.557 6.166 1.00 4.27 C ATOM 341 O GLU A 23 -8.532 5.537 6.190 1.00 4.51 O ATOM 342 CB GLU A 23 -7.440 2.957 6.804 1.00 5.33 C ATOM 343 CG GLU A 23 -7.702 2.822 8.294 1.00 6.02 C ATOM 344 CD GLU A 23 -6.427 2.614 9.084 1.00 7.01 C ATOM 345 OE1 GLU A 23 -5.892 1.487 9.069 1.00 7.56 O ATOM 346 OE2 GLU A 23 -5.953 3.572 9.732 1.00 7.43 O ATOM 0 H GLU A 23 -7.601 3.460 4.228 1.00 3.52 H new ATOM 0 HA GLU A 23 -9.436 2.414 6.307 1.00 4.29 H new ATOM 0 HB2 GLU A 23 -6.921 2.065 6.453 1.00 5.33 H new ATOM 0 HB3 GLU A 23 -6.772 3.802 6.637 1.00 5.33 H new ATOM 0 HG2 GLU A 23 -8.208 3.717 8.654 1.00 6.02 H new ATOM 0 HG3 GLU A 23 -8.376 1.983 8.468 1.00 6.02 H new ATOM 353 N PRO A 24 -10.614 4.665 6.251 1.00 4.47 N ATOM 354 CA PRO A 24 -11.312 5.954 6.302 1.00 4.96 C ATOM 355 C PRO A 24 -11.004 6.743 7.568 1.00 5.68 C ATOM 356 O PRO A 24 -10.134 7.636 7.516 1.00 6.11 O ATOM 357 CB PRO A 24 -12.800 5.572 6.260 1.00 5.41 C ATOM 358 CG PRO A 24 -12.833 4.148 5.823 1.00 5.26 C ATOM 359 CD PRO A 24 -11.553 3.539 6.311 1.00 4.77 C ATOM 360 OXT PRO A 24 -11.640 6.472 8.609 1.00 6.13 O ATOM 0 HA PRO A 24 -11.003 6.603 5.483 1.00 4.96 H new ATOM 0 HB2 PRO A 24 -13.264 5.693 7.239 1.00 5.41 H new ATOM 0 HB3 PRO A 24 -13.349 6.208 5.566 1.00 5.41 H new ATOM 0 HG2 PRO A 24 -13.696 3.631 6.242 1.00 5.26 H new ATOM 0 HG3 PRO A 24 -12.912 4.074 4.738 1.00 5.26 H new ATOM 0 HD2 PRO A 24 -11.651 3.148 7.324 1.00 4.77 H new ATOM 0 HD3 PRO A 24 -11.232 2.711 5.679 1.00 4.77 H new TER 368 PRO A 24