USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 235 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 14 ASN : amide:sc= -2.69 K(o=-2.1,f=-1.1) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 134:sc= 0.558 (180deg=-0.434) USER MOD Single : A 1 VAL N :NH3+ 166:sc= -0.0841 (180deg=-0.42) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.85 K(o=0.85,f=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0174 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -1.379 1.468 -0.533 1.00 33.05 N ATOM 2 CA VAL A 1 -1.032 1.112 -1.903 1.00 63.21 C ATOM 3 C VAL A 1 -0.397 -0.273 -1.967 1.00 11.11 C ATOM 4 O VAL A 1 0.697 -0.491 -1.445 1.00 31.33 O ATOM 5 CB VAL A 1 -0.063 2.138 -2.521 1.00 21.51 C ATOM 6 CG1 VAL A 1 1.145 2.343 -1.619 1.00 35.33 C ATOM 7 CG2 VAL A 1 0.369 1.692 -3.910 1.00 13.40 C ATOM 0 H1 VAL A 1 -1.584 2.486 -0.480 1.00 33.05 H new ATOM 0 H2 VAL A 1 -2.218 0.930 -0.236 1.00 33.05 H new ATOM 0 H3 VAL A 1 -0.583 1.242 0.097 1.00 33.05 H new ATOM 0 HA VAL A 1 -1.960 1.110 -2.474 1.00 63.21 H new ATOM 0 HB VAL A 1 -0.582 3.092 -2.615 1.00 21.51 H new ATOM 0 HG11 VAL A 1 1.818 3.071 -2.072 1.00 35.33 H new ATOM 0 HG12 VAL A 1 0.815 2.710 -0.647 1.00 35.33 H new ATOM 0 HG13 VAL A 1 1.668 1.396 -1.491 1.00 35.33 H new ATOM 0 HG21 VAL A 1 1.053 2.428 -4.332 1.00 13.40 H new ATOM 0 HG22 VAL A 1 0.871 0.727 -3.843 1.00 13.40 H new ATOM 0 HG23 VAL A 1 -0.507 1.601 -4.552 1.00 13.40 H new ATOM 17 N LEU A 2 -1.090 -1.206 -2.611 1.00 0.25 N ATOM 18 CA LEU A 2 -0.594 -2.571 -2.744 1.00 72.31 C ATOM 19 C LEU A 2 -0.874 -3.118 -4.140 1.00 62.13 C ATOM 20 O LEU A 2 0.007 -3.693 -4.779 1.00 73.13 O ATOM 21 CB LEU A 2 -1.240 -3.474 -1.692 1.00 23.34 C ATOM 22 CG LEU A 2 -0.350 -4.577 -1.117 1.00 31.32 C ATOM 23 CD1 LEU A 2 0.142 -5.497 -2.223 1.00 44.14 C ATOM 24 CD2 LEU A 2 0.824 -3.975 -0.359 1.00 42.35 C ATOM 0 H LEU A 2 -1.997 -1.042 -3.049 1.00 0.25 H new ATOM 0 HA LEU A 2 0.485 -2.556 -2.589 1.00 72.31 H new ATOM 0 HB2 LEU A 2 -1.587 -2.849 -0.869 1.00 23.34 H new ATOM 0 HB3 LEU A 2 -2.122 -3.939 -2.133 1.00 23.34 H new ATOM 0 HG LEU A 2 -0.943 -5.168 -0.418 1.00 31.32 H new ATOM 0 HD11 LEU A 2 0.774 -6.275 -1.795 1.00 44.14 H new ATOM 0 HD12 LEU A 2 -0.712 -5.956 -2.721 1.00 44.14 H new ATOM 0 HD13 LEU A 2 0.718 -4.920 -2.947 1.00 44.14 H new ATOM 0 HD21 LEU A 2 1.446 -4.775 0.043 1.00 42.35 H new ATOM 0 HD22 LEU A 2 1.417 -3.359 -1.036 1.00 42.35 H new ATOM 0 HD23 LEU A 2 0.451 -3.359 0.459 1.00 42.35 H new ATOM 36 N GLU A 3 -2.104 -2.932 -4.608 1.00 34.44 N ATOM 37 CA GLU A 3 -2.499 -3.406 -5.929 1.00 64.21 C ATOM 38 C GLU A 3 -1.578 -2.840 -7.007 1.00 32.52 C ATOM 39 O GLU A 3 -1.452 -3.408 -8.092 1.00 44.32 O ATOM 40 CB GLU A 3 -3.948 -3.015 -6.224 1.00 71.12 C ATOM 41 CG GLU A 3 -4.944 -4.135 -5.973 1.00 1.12 C ATOM 42 CD GLU A 3 -6.312 -3.620 -5.569 1.00 4.32 C ATOM 43 OE1 GLU A 3 -6.441 -3.099 -4.442 1.00 3.45 O ATOM 44 OE2 GLU A 3 -7.253 -3.738 -6.381 1.00 40.41 O ATOM 0 H GLU A 3 -2.844 -2.456 -4.092 1.00 34.44 H new ATOM 0 HA GLU A 3 -2.415 -4.493 -5.937 1.00 64.21 H new ATOM 0 HB2 GLU A 3 -4.216 -2.157 -5.608 1.00 71.12 H new ATOM 0 HB3 GLU A 3 -4.025 -2.698 -7.264 1.00 71.12 H new ATOM 0 HG2 GLU A 3 -5.039 -4.740 -6.875 1.00 1.12 H new ATOM 0 HG3 GLU A 3 -4.560 -4.789 -5.190 1.00 1.12 H new ATOM 51 N LYS A 4 -0.937 -1.718 -6.700 1.00 15.34 N ATOM 52 CA LYS A 4 -0.028 -1.074 -7.640 1.00 2.54 C ATOM 53 C LYS A 4 1.321 -1.786 -7.667 1.00 13.13 C ATOM 54 O LYS A 4 1.955 -1.893 -8.716 1.00 63.11 O ATOM 55 CB LYS A 4 0.168 0.397 -7.265 1.00 51.41 C ATOM 56 CG LYS A 4 -1.006 1.283 -7.644 1.00 74.03 C ATOM 57 CD LYS A 4 -1.213 1.321 -9.149 1.00 42.22 C ATOM 58 CE LYS A 4 -2.067 2.509 -9.565 1.00 1.24 C ATOM 59 NZ LYS A 4 -1.264 3.758 -9.674 1.00 41.42 N ATOM 0 H LYS A 4 -1.030 -1.235 -5.806 1.00 15.34 H new ATOM 0 HA LYS A 4 -0.471 -1.134 -8.634 1.00 2.54 H new ATOM 0 HB2 LYS A 4 0.335 0.470 -6.190 1.00 51.41 H new ATOM 0 HB3 LYS A 4 1.067 0.771 -7.754 1.00 51.41 H new ATOM 0 HG2 LYS A 4 -1.911 0.916 -7.161 1.00 74.03 H new ATOM 0 HG3 LYS A 4 -0.835 2.294 -7.274 1.00 74.03 H new ATOM 0 HD2 LYS A 4 -0.246 1.374 -9.649 1.00 42.22 H new ATOM 0 HD3 LYS A 4 -1.690 0.397 -9.475 1.00 42.22 H new ATOM 0 HE2 LYS A 4 -2.541 2.297 -10.523 1.00 1.24 H new ATOM 0 HE3 LYS A 4 -2.867 2.654 -8.839 1.00 1.24 H new ATOM 0 HZ1 LYS A 4 -1.882 4.544 -9.960 1.00 41.42 H new ATOM 0 HZ2 LYS A 4 -0.832 3.974 -8.753 1.00 41.42 H new ATOM 0 HZ3 LYS A 4 -0.517 3.629 -10.386 1.00 41.42 H new ATOM 73 N TRP A 5 1.751 -2.272 -6.508 1.00 41.31 N ATOM 74 CA TRP A 5 3.024 -2.975 -6.400 1.00 61.53 C ATOM 75 C TRP A 5 2.921 -4.380 -6.985 1.00 41.44 C ATOM 76 O TRP A 5 3.884 -4.899 -7.550 1.00 2.15 O ATOM 77 CB TRP A 5 3.467 -3.050 -4.938 1.00 72.11 C ATOM 78 CG TRP A 5 3.475 -1.718 -4.251 1.00 70.12 C ATOM 79 CD1 TRP A 5 2.917 -1.416 -3.042 1.00 10.01 C ATOM 80 CD2 TRP A 5 4.069 -0.508 -4.735 1.00 34.22 C ATOM 81 NE1 TRP A 5 3.128 -0.091 -2.745 1.00 31.25 N ATOM 82 CE2 TRP A 5 3.833 0.487 -3.767 1.00 11.55 C ATOM 83 CE3 TRP A 5 4.778 -0.170 -5.890 1.00 41.50 C ATOM 84 CZ2 TRP A 5 4.281 1.797 -3.921 1.00 73.33 C ATOM 85 CZ3 TRP A 5 5.222 1.130 -6.042 1.00 53.43 C ATOM 86 CH2 TRP A 5 4.973 2.100 -5.062 1.00 54.32 C ATOM 0 H TRP A 5 1.237 -2.192 -5.630 1.00 41.31 H new ATOM 0 HA TRP A 5 3.768 -2.417 -6.969 1.00 61.53 H new ATOM 0 HB2 TRP A 5 2.803 -3.725 -4.399 1.00 72.11 H new ATOM 0 HB3 TRP A 5 4.467 -3.481 -4.890 1.00 72.11 H new ATOM 0 HD1 TRP A 5 2.388 -2.115 -2.412 1.00 10.01 H new ATOM 0 HE1 TRP A 5 2.811 0.385 -1.900 1.00 31.25 H new ATOM 0 HE3 TRP A 5 4.976 -0.911 -6.650 1.00 41.50 H new ATOM 0 HZ2 TRP A 5 4.089 2.546 -3.167 1.00 73.33 H new ATOM 0 HZ3 TRP A 5 5.770 1.403 -6.932 1.00 53.43 H new ATOM 0 HH2 TRP A 5 5.334 3.107 -5.210 1.00 54.32 H new ATOM 97 N ARG A 6 1.748 -4.989 -6.848 1.00 0.12 N ATOM 98 CA ARG A 6 1.521 -6.334 -7.363 1.00 14.25 C ATOM 99 C ARG A 6 1.415 -6.323 -8.885 1.00 15.34 C ATOM 100 O ARG A 6 1.703 -7.320 -9.544 1.00 35.50 O ATOM 101 CB ARG A 6 0.247 -6.926 -6.756 1.00 62.32 C ATOM 102 CG ARG A 6 0.309 -8.432 -6.561 1.00 62.53 C ATOM 103 CD ARG A 6 -1.072 -9.020 -6.318 1.00 11.05 C ATOM 104 NE ARG A 6 -1.928 -8.913 -7.496 1.00 12.22 N ATOM 105 CZ ARG A 6 -1.873 -9.753 -8.523 1.00 72.31 C ATOM 106 NH1 ARG A 6 -1.008 -10.758 -8.516 1.00 43.35 N ATOM 107 NH2 ARG A 6 -2.685 -9.590 -9.559 1.00 74.15 N ATOM 0 H ARG A 6 0.940 -4.573 -6.385 1.00 0.12 H new ATOM 0 HA ARG A 6 2.372 -6.953 -7.080 1.00 14.25 H new ATOM 0 HB2 ARG A 6 0.058 -6.451 -5.793 1.00 62.32 H new ATOM 0 HB3 ARG A 6 -0.598 -6.686 -7.401 1.00 62.32 H new ATOM 0 HG2 ARG A 6 0.753 -8.896 -7.442 1.00 62.53 H new ATOM 0 HG3 ARG A 6 0.958 -8.664 -5.717 1.00 62.53 H new ATOM 0 HD2 ARG A 6 -0.975 -10.068 -6.035 1.00 11.05 H new ATOM 0 HD3 ARG A 6 -1.543 -8.506 -5.480 1.00 11.05 H new ATOM 0 HE ARG A 6 -2.605 -8.151 -7.532 1.00 12.22 H new ATOM 0 HH11 ARG A 6 -0.383 -10.887 -7.720 1.00 43.35 H new ATOM 0 HH12 ARG A 6 -0.968 -11.402 -9.306 1.00 43.35 H new ATOM 0 HH21 ARG A 6 -3.353 -8.819 -9.567 1.00 74.15 H new ATOM 0 HH22 ARG A 6 -2.642 -10.236 -10.347 1.00 74.15 H new ATOM 121 N ASN A 7 0.999 -5.187 -9.435 1.00 54.24 N ATOM 122 CA ASN A 7 0.853 -5.046 -10.880 1.00 23.02 C ATOM 123 C ASN A 7 2.147 -4.537 -11.510 1.00 35.34 C ATOM 124 O ASN A 7 2.409 -4.772 -12.690 1.00 4.22 O ATOM 125 CB ASN A 7 -0.297 -4.091 -11.207 1.00 25.21 C ATOM 126 CG ASN A 7 -1.610 -4.819 -11.418 1.00 11.00 C ATOM 127 OD1 ASN A 7 -1.901 -5.292 -12.517 1.00 21.13 O ATOM 128 ND2 ASN A 7 -2.411 -4.911 -10.363 1.00 32.32 N ATOM 0 H ASN A 7 0.757 -4.351 -8.903 1.00 54.24 H new ATOM 0 HA ASN A 7 0.629 -6.029 -11.295 1.00 23.02 H new ATOM 0 HB2 ASN A 7 -0.410 -3.371 -10.396 1.00 25.21 H new ATOM 0 HB3 ASN A 7 -0.051 -3.524 -12.105 1.00 25.21 H new ATOM 0 HD21 ASN A 7 -3.309 -5.389 -10.444 1.00 32.32 H new ATOM 0 HD22 ASN A 7 -2.129 -4.504 -9.471 1.00 32.32 H new ATOM 135 N LEU A 8 2.951 -3.840 -10.715 1.00 31.45 N ATOM 136 CA LEU A 8 4.218 -3.298 -11.193 1.00 71.41 C ATOM 137 C LEU A 8 5.147 -4.415 -11.658 1.00 20.32 C ATOM 138 O LEU A 8 5.746 -4.332 -12.731 1.00 1.13 O ATOM 139 CB LEU A 8 4.895 -2.482 -10.091 1.00 13.11 C ATOM 140 CG LEU A 8 5.587 -1.194 -10.539 1.00 21.14 C ATOM 141 CD1 LEU A 8 5.496 -0.134 -9.452 1.00 40.32 C ATOM 142 CD2 LEU A 8 7.040 -1.467 -10.899 1.00 71.43 C ATOM 0 H LEU A 8 2.748 -3.637 -9.736 1.00 31.45 H new ATOM 0 HA LEU A 8 4.009 -2.647 -12.042 1.00 71.41 H new ATOM 0 HB2 LEU A 8 4.145 -2.226 -9.343 1.00 13.11 H new ATOM 0 HB3 LEU A 8 5.633 -3.115 -9.599 1.00 13.11 H new ATOM 0 HG LEU A 8 5.077 -0.820 -11.427 1.00 21.14 H new ATOM 0 HD11 LEU A 8 5.994 0.776 -9.788 1.00 40.32 H new ATOM 0 HD12 LEU A 8 4.449 0.082 -9.241 1.00 40.32 H new ATOM 0 HD13 LEU A 8 5.980 -0.499 -8.546 1.00 40.32 H new ATOM 0 HD21 LEU A 8 7.517 -0.539 -11.216 1.00 71.43 H new ATOM 0 HD22 LEU A 8 7.562 -1.865 -10.029 1.00 71.43 H new ATOM 0 HD23 LEU A 8 7.083 -2.193 -11.711 1.00 71.43 H new ATOM 154 N CYS A 9 5.261 -5.460 -10.845 1.00 15.20 N ATOM 155 CA CYS A 9 6.116 -6.595 -11.173 1.00 53.14 C ATOM 156 C CYS A 9 5.663 -7.260 -12.469 1.00 41.32 C ATOM 157 O CYS A 9 6.425 -7.988 -13.104 1.00 54.13 O ATOM 158 CB CYS A 9 6.106 -7.614 -10.033 1.00 5.21 C ATOM 159 SG CYS A 9 6.897 -7.030 -8.515 1.00 62.21 S ATOM 0 H CYS A 9 4.772 -5.544 -9.954 1.00 15.20 H new ATOM 0 HA CYS A 9 7.132 -6.225 -11.311 1.00 53.14 H new ATOM 0 HB2 CYS A 9 5.074 -7.885 -9.811 1.00 5.21 H new ATOM 0 HB3 CYS A 9 6.609 -8.521 -10.367 1.00 5.21 H new ATOM 0 HG CYS A 9 6.837 -7.960 -7.609 1.00 62.21 H new ATOM 165 N GLY A 10 4.416 -7.005 -12.855 1.00 44.12 N ATOM 166 CA GLY A 10 3.883 -7.588 -14.072 1.00 50.35 C ATOM 167 C GLY A 10 4.365 -6.871 -15.318 1.00 61.11 C ATOM 168 O GLY A 10 4.014 -7.249 -16.436 1.00 14.32 O ATOM 0 H GLY A 10 3.766 -6.405 -12.347 1.00 44.12 H new ATOM 0 HA2 GLY A 10 4.173 -8.637 -14.126 1.00 50.35 H new ATOM 0 HA3 GLY A 10 2.794 -7.559 -14.038 1.00 50.35 H new ATOM 172 N VAL A 11 5.172 -5.832 -15.126 1.00 72.14 N ATOM 173 CA VAL A 11 5.702 -5.060 -16.243 1.00 45.14 C ATOM 174 C VAL A 11 7.227 -5.035 -16.219 1.00 73.24 C ATOM 175 O VAL A 11 7.875 -5.031 -17.266 1.00 10.10 O ATOM 176 CB VAL A 11 5.176 -3.613 -16.226 1.00 2.43 C ATOM 177 CG1 VAL A 11 5.810 -2.800 -17.345 1.00 32.02 C ATOM 178 CG2 VAL A 11 3.659 -3.596 -16.337 1.00 62.41 C ATOM 0 H VAL A 11 5.473 -5.506 -14.207 1.00 72.14 H new ATOM 0 HA VAL A 11 5.363 -5.551 -17.155 1.00 45.14 H new ATOM 0 HB VAL A 11 5.453 -3.156 -15.276 1.00 2.43 H new ATOM 0 HG11 VAL A 11 5.426 -1.780 -17.317 1.00 32.02 H new ATOM 0 HG12 VAL A 11 6.892 -2.784 -17.215 1.00 32.02 H new ATOM 0 HG13 VAL A 11 5.567 -3.253 -18.306 1.00 32.02 H new ATOM 0 HG21 VAL A 11 3.305 -2.565 -16.323 1.00 62.41 H new ATOM 0 HG22 VAL A 11 3.357 -4.071 -17.270 1.00 62.41 H new ATOM 0 HG23 VAL A 11 3.227 -4.139 -15.497 1.00 62.41 H new ATOM 188 N VAL A 12 7.794 -5.019 -15.017 1.00 71.43 N ATOM 189 CA VAL A 12 9.243 -4.997 -14.856 1.00 12.31 C ATOM 190 C VAL A 12 9.874 -6.283 -15.377 1.00 11.01 C ATOM 191 O VAL A 12 11.020 -6.288 -15.827 1.00 51.30 O ATOM 192 CB VAL A 12 9.640 -4.804 -13.380 1.00 42.24 C ATOM 193 CG1 VAL A 12 9.353 -6.065 -12.581 1.00 21.45 C ATOM 194 CG2 VAL A 12 11.107 -4.415 -13.270 1.00 71.45 C ATOM 0 H VAL A 12 7.272 -5.021 -14.141 1.00 71.43 H new ATOM 0 HA VAL A 12 9.614 -4.153 -15.438 1.00 12.31 H new ATOM 0 HB VAL A 12 9.041 -3.995 -12.963 1.00 42.24 H new ATOM 0 HG11 VAL A 12 9.640 -5.910 -11.541 1.00 21.45 H new ATOM 0 HG12 VAL A 12 8.289 -6.295 -12.634 1.00 21.45 H new ATOM 0 HG13 VAL A 12 9.924 -6.896 -12.995 1.00 21.45 H new ATOM 0 HG21 VAL A 12 11.371 -4.283 -12.221 1.00 71.45 H new ATOM 0 HG22 VAL A 12 11.725 -5.201 -13.703 1.00 71.45 H new ATOM 0 HG23 VAL A 12 11.277 -3.482 -13.807 1.00 71.45 H new ATOM 204 N LYS A 13 9.118 -7.374 -15.313 1.00 63.14 N ATOM 205 CA LYS A 13 9.602 -8.668 -15.780 1.00 74.22 C ATOM 206 C LYS A 13 8.557 -9.356 -16.653 1.00 20.41 C ATOM 207 O LYS A 13 8.108 -10.460 -16.346 1.00 61.01 O ATOM 208 CB LYS A 13 9.957 -9.563 -14.590 1.00 52.51 C ATOM 209 CG LYS A 13 11.333 -9.286 -14.011 1.00 2.33 C ATOM 210 CD LYS A 13 12.436 -9.782 -14.931 1.00 12.10 C ATOM 211 CE LYS A 13 12.697 -11.268 -14.737 1.00 53.14 C ATOM 212 NZ LYS A 13 13.291 -11.890 -15.953 1.00 5.51 N ATOM 0 H LYS A 13 8.168 -7.388 -14.942 1.00 63.14 H new ATOM 0 HA LYS A 13 10.497 -8.499 -16.379 1.00 74.22 H new ATOM 0 HB2 LYS A 13 9.209 -9.428 -13.809 1.00 52.51 H new ATOM 0 HB3 LYS A 13 9.907 -10.606 -14.903 1.00 52.51 H new ATOM 0 HG2 LYS A 13 11.450 -8.215 -13.846 1.00 2.33 H new ATOM 0 HG3 LYS A 13 11.424 -9.770 -13.039 1.00 2.33 H new ATOM 0 HD2 LYS A 13 12.159 -9.592 -15.968 1.00 12.10 H new ATOM 0 HD3 LYS A 13 13.351 -9.222 -14.738 1.00 12.10 H new ATOM 0 HE2 LYS A 13 13.369 -11.411 -13.891 1.00 53.14 H new ATOM 0 HE3 LYS A 13 11.762 -11.772 -14.491 1.00 53.14 H new ATOM 0 HZ1 LYS A 13 13.454 -12.903 -15.781 1.00 5.51 H new ATOM 0 HZ2 LYS A 13 12.639 -11.776 -16.755 1.00 5.51 H new ATOM 0 HZ3 LYS A 13 14.196 -11.427 -16.173 1.00 5.51 H new ATOM 226 N ASN A 14 8.176 -8.698 -17.742 1.00 53.34 N ATOM 227 CA ASN A 14 7.184 -9.247 -18.660 1.00 65.22 C ATOM 228 C ASN A 14 7.579 -8.982 -20.110 1.00 11.51 C ATOM 229 O ASN A 14 6.900 -8.261 -20.842 1.00 21.10 O ATOM 230 CB ASN A 14 5.807 -8.645 -18.376 1.00 72.13 C ATOM 231 CG ASN A 14 4.681 -9.471 -18.969 1.00 25.11 C ATOM 232 OD1 ASN A 14 4.050 -10.269 -18.275 1.00 42.34 O ATOM 233 ND2 ASN A 14 4.426 -9.283 -20.258 1.00 74.24 N ATOM 0 H ASN A 14 8.539 -7.783 -18.011 1.00 53.34 H new ATOM 0 HA ASN A 14 7.140 -10.325 -18.506 1.00 65.22 H new ATOM 0 HB2 ASN A 14 5.665 -8.562 -17.298 1.00 72.13 H new ATOM 0 HB3 ASN A 14 5.765 -7.634 -18.781 1.00 72.13 H new ATOM 0 HD21 ASN A 14 3.681 -9.811 -20.713 1.00 74.24 H new ATOM 0 HD22 ASN A 14 4.975 -8.611 -20.794 1.00 74.24 H new ATOM 240 N PRO A 15 8.703 -9.577 -20.536 1.00 33.11 N ATOM 241 CA PRO A 15 9.213 -9.421 -21.901 1.00 53.13 C ATOM 242 C PRO A 15 8.334 -10.122 -22.932 1.00 1.40 C ATOM 243 O PRO A 15 8.525 -9.962 -24.138 1.00 3.23 O ATOM 244 CB PRO A 15 10.594 -10.078 -21.841 1.00 41.33 C ATOM 245 CG PRO A 15 10.499 -11.058 -20.723 1.00 43.14 C ATOM 246 CD PRO A 15 9.562 -10.449 -19.718 1.00 33.45 C ATOM 0 HA PRO A 15 9.236 -8.376 -22.210 1.00 53.13 H new ATOM 0 HB2 PRO A 15 10.838 -10.572 -22.781 1.00 41.33 H new ATOM 0 HB3 PRO A 15 11.375 -9.341 -21.656 1.00 41.33 H new ATOM 0 HG2 PRO A 15 10.122 -12.018 -21.076 1.00 43.14 H new ATOM 0 HG3 PRO A 15 11.478 -11.243 -20.282 1.00 43.14 H new ATOM 0 HD2 PRO A 15 8.981 -11.210 -19.197 1.00 33.45 H new ATOM 0 HD3 PRO A 15 10.101 -9.883 -18.958 1.00 33.45 H new ATOM 254 N LYS A 16 7.370 -10.898 -22.450 1.00 72.43 N ATOM 255 CA LYS A 16 6.459 -11.623 -23.329 1.00 44.22 C ATOM 256 C LYS A 16 5.500 -10.665 -24.028 1.00 13.14 C ATOM 257 O LYS A 16 5.236 -10.797 -25.223 1.00 21.22 O ATOM 258 CB LYS A 16 5.669 -12.663 -22.533 1.00 33.32 C ATOM 259 CG LYS A 16 4.879 -12.073 -21.377 1.00 71.03 C ATOM 260 CD LYS A 16 4.220 -13.157 -20.541 1.00 74.21 C ATOM 261 CE LYS A 16 5.203 -13.783 -19.564 1.00 41.10 C ATOM 262 NZ LYS A 16 5.596 -12.832 -18.487 1.00 35.31 N ATOM 0 H LYS A 16 7.199 -11.042 -21.455 1.00 72.43 H new ATOM 0 HA LYS A 16 7.054 -12.131 -24.088 1.00 44.22 H new ATOM 0 HB2 LYS A 16 4.983 -13.178 -23.205 1.00 33.32 H new ATOM 0 HB3 LYS A 16 6.359 -13.413 -22.145 1.00 33.32 H new ATOM 0 HG2 LYS A 16 5.542 -11.479 -20.748 1.00 71.03 H new ATOM 0 HG3 LYS A 16 4.117 -11.397 -21.764 1.00 71.03 H new ATOM 0 HD2 LYS A 16 3.379 -12.733 -19.992 1.00 74.21 H new ATOM 0 HD3 LYS A 16 3.816 -13.928 -21.197 1.00 74.21 H new ATOM 0 HE2 LYS A 16 4.756 -14.672 -19.118 1.00 41.10 H new ATOM 0 HE3 LYS A 16 6.093 -14.109 -20.103 1.00 41.10 H new ATOM 0 HZ1 LYS A 16 5.552 -13.313 -17.566 1.00 35.31 H new ATOM 0 HZ2 LYS A 16 6.566 -12.497 -18.657 1.00 35.31 H new ATOM 0 HZ3 LYS A 16 4.945 -12.021 -18.485 1.00 35.31 H new ATOM 276 N ARG A 17 4.982 -9.700 -23.275 1.00 13.03 N ATOM 277 CA ARG A 17 4.052 -8.720 -23.822 1.00 53.22 C ATOM 278 C ARG A 17 4.718 -7.353 -23.955 1.00 33.32 C ATOM 279 O ARG A 17 4.292 -6.519 -24.754 1.00 35.04 O ATOM 280 CB ARG A 17 2.811 -8.610 -22.933 1.00 63.25 C ATOM 281 CG ARG A 17 2.132 -9.944 -22.669 1.00 2.14 C ATOM 282 CD ARG A 17 0.764 -10.013 -23.328 1.00 72.01 C ATOM 283 NE ARG A 17 -0.113 -10.977 -22.669 1.00 72.45 N ATOM 284 CZ ARG A 17 -1.372 -11.194 -23.033 1.00 53.13 C ATOM 285 NH1 ARG A 17 -1.899 -10.518 -24.045 1.00 60.12 N ATOM 286 NH2 ARG A 17 -2.107 -12.088 -22.385 1.00 32.32 N ATOM 0 H ARG A 17 5.191 -9.576 -22.284 1.00 13.03 H new ATOM 0 HA ARG A 17 3.751 -9.057 -24.814 1.00 53.22 H new ATOM 0 HB2 ARG A 17 3.095 -8.161 -21.981 1.00 63.25 H new ATOM 0 HB3 ARG A 17 2.096 -7.935 -23.403 1.00 63.25 H new ATOM 0 HG2 ARG A 17 2.759 -10.753 -23.044 1.00 2.14 H new ATOM 0 HG3 ARG A 17 2.027 -10.094 -21.594 1.00 2.14 H new ATOM 0 HD2 ARG A 17 0.301 -9.027 -23.305 1.00 72.01 H new ATOM 0 HD3 ARG A 17 0.880 -10.286 -24.377 1.00 72.01 H new ATOM 0 HE ARG A 17 0.262 -11.513 -21.886 1.00 72.45 H new ATOM 0 HH11 ARG A 17 -1.337 -9.830 -24.546 1.00 60.12 H new ATOM 0 HH12 ARG A 17 -2.866 -10.687 -24.322 1.00 60.12 H new ATOM 0 HH21 ARG A 17 -1.706 -12.610 -21.606 1.00 32.32 H new ATOM 0 HH22 ARG A 17 -3.074 -12.253 -22.666 1.00 32.32 H new ATOM 300 N ARG A 18 5.764 -7.132 -23.166 1.00 45.15 N ATOM 301 CA ARG A 18 6.488 -5.867 -23.195 1.00 1.53 C ATOM 302 C ARG A 18 7.956 -6.087 -23.550 1.00 74.21 C ATOM 303 O ARG A 18 8.371 -7.207 -23.849 1.00 42.01 O ATOM 304 CB ARG A 18 6.380 -5.163 -21.841 1.00 4.24 C ATOM 305 CG ARG A 18 5.089 -4.381 -21.662 1.00 3.04 C ATOM 306 CD ARG A 18 5.081 -3.612 -20.350 1.00 21.14 C ATOM 307 NE ARG A 18 6.015 -2.490 -20.367 1.00 5.21 N ATOM 308 CZ ARG A 18 5.751 -1.322 -20.942 1.00 14.03 C ATOM 309 NH1 ARG A 18 4.585 -1.124 -21.543 1.00 24.24 N ATOM 310 NH2 ARG A 18 6.652 -0.349 -20.916 1.00 2.35 N ATOM 0 H ARG A 18 6.129 -7.812 -22.499 1.00 45.15 H new ATOM 0 HA ARG A 18 6.038 -5.237 -23.962 1.00 1.53 H new ATOM 0 HB2 ARG A 18 6.458 -5.906 -21.047 1.00 4.24 H new ATOM 0 HB3 ARG A 18 7.225 -4.484 -21.726 1.00 4.24 H new ATOM 0 HG2 ARG A 18 4.965 -3.686 -22.493 1.00 3.04 H new ATOM 0 HG3 ARG A 18 4.241 -5.065 -21.689 1.00 3.04 H new ATOM 0 HD2 ARG A 18 4.075 -3.243 -20.153 1.00 21.14 H new ATOM 0 HD3 ARG A 18 5.339 -4.286 -19.533 1.00 21.14 H new ATOM 0 HE ARG A 18 6.920 -2.610 -19.912 1.00 5.21 H new ATOM 0 HH11 ARG A 18 3.889 -1.869 -21.564 1.00 24.24 H new ATOM 0 HH12 ARG A 18 4.384 -0.226 -21.984 1.00 24.24 H new ATOM 0 HH21 ARG A 18 7.549 -0.497 -20.454 1.00 2.35 H new ATOM 0 HH22 ARG A 18 6.448 0.547 -21.358 1.00 2.35 H new ATOM 324 N PHE A 19 8.735 -5.012 -23.516 1.00 5.23 N ATOM 325 CA PHE A 19 10.156 -5.087 -23.836 1.00 22.35 C ATOM 326 C PHE A 19 10.964 -5.534 -22.621 1.00 21.43 C ATOM 327 O PHE A 19 10.403 -5.866 -21.577 1.00 32.24 O ATOM 328 CB PHE A 19 10.663 -3.730 -24.327 1.00 53.25 C ATOM 329 CG PHE A 19 10.356 -2.599 -23.388 1.00 31.13 C ATOM 330 CD1 PHE A 19 11.042 -2.470 -22.191 1.00 43.31 C ATOM 331 CD2 PHE A 19 9.381 -1.666 -23.701 1.00 12.23 C ATOM 332 CE1 PHE A 19 10.763 -1.430 -21.324 1.00 72.11 C ATOM 333 CE2 PHE A 19 9.097 -0.624 -22.838 1.00 43.00 C ATOM 334 CZ PHE A 19 9.788 -0.507 -21.648 1.00 2.43 C ATOM 0 H PHE A 19 8.407 -4.078 -23.270 1.00 5.23 H new ATOM 0 HA PHE A 19 10.285 -5.824 -24.629 1.00 22.35 H new ATOM 0 HB2 PHE A 19 11.741 -3.786 -24.475 1.00 53.25 H new ATOM 0 HB3 PHE A 19 10.219 -3.515 -25.299 1.00 53.25 H new ATOM 0 HD1 PHE A 19 11.804 -3.191 -21.932 1.00 43.31 H new ATOM 0 HD2 PHE A 19 8.837 -1.754 -24.630 1.00 12.23 H new ATOM 0 HE1 PHE A 19 11.306 -1.339 -20.395 1.00 72.11 H new ATOM 0 HE2 PHE A 19 8.336 0.098 -23.094 1.00 43.00 H new ATOM 0 HZ PHE A 19 9.566 0.305 -20.972 1.00 2.43 H new ATOM 344 N ARG A 20 12.285 -5.541 -22.766 1.00 41.11 N ATOM 345 CA ARG A 20 13.171 -5.949 -21.682 1.00 50.33 C ATOM 346 C ARG A 20 13.924 -4.749 -21.115 1.00 1.11 C ATOM 347 O ARG A 20 14.037 -3.709 -21.765 1.00 72.40 O ATOM 348 CB ARG A 20 14.165 -7.001 -22.176 1.00 61.32 C ATOM 349 CG ARG A 20 14.783 -6.670 -23.525 1.00 3.34 C ATOM 350 CD ARG A 20 13.995 -7.291 -24.667 1.00 21.31 C ATOM 351 NE ARG A 20 14.323 -6.682 -25.953 1.00 74.11 N ATOM 352 CZ ARG A 20 14.099 -7.270 -27.123 1.00 60.11 C ATOM 353 NH1 ARG A 20 13.550 -8.476 -27.168 1.00 52.04 N ATOM 354 NH2 ARG A 20 14.425 -6.652 -28.251 1.00 13.41 N ATOM 0 H ARG A 20 12.766 -5.269 -23.624 1.00 41.11 H new ATOM 0 HA ARG A 20 12.560 -6.381 -20.889 1.00 50.33 H new ATOM 0 HB2 ARG A 20 14.960 -7.111 -21.439 1.00 61.32 H new ATOM 0 HB3 ARG A 20 13.658 -7.964 -22.245 1.00 61.32 H new ATOM 0 HG2 ARG A 20 14.820 -5.588 -23.654 1.00 3.34 H new ATOM 0 HG3 ARG A 20 15.811 -7.030 -23.553 1.00 3.34 H new ATOM 0 HD2 ARG A 20 14.200 -8.361 -24.710 1.00 21.31 H new ATOM 0 HD3 ARG A 20 12.928 -7.179 -24.474 1.00 21.31 H new ATOM 0 HE ARG A 20 14.747 -5.754 -25.953 1.00 74.11 H new ATOM 0 HH11 ARG A 20 13.299 -8.954 -26.303 1.00 52.04 H new ATOM 0 HH12 ARG A 20 13.379 -8.925 -28.068 1.00 52.04 H new ATOM 0 HH21 ARG A 20 14.848 -5.724 -28.220 1.00 13.41 H new ATOM 0 HH22 ARG A 20 14.253 -7.105 -29.149 1.00 13.41 H new ATOM 368 N PHE A 21 14.437 -4.900 -19.899 1.00 23.35 N ATOM 369 CA PHE A 21 15.178 -3.829 -19.243 1.00 24.23 C ATOM 370 C PHE A 21 16.675 -4.128 -19.236 1.00 32.31 C ATOM 371 O PHE A 21 17.339 -4.010 -18.206 1.00 3.52 O ATOM 372 CB PHE A 21 14.679 -3.638 -17.809 1.00 55.14 C ATOM 373 CG PHE A 21 13.222 -3.281 -17.725 1.00 0.10 C ATOM 374 CD1 PHE A 21 12.246 -4.243 -17.927 1.00 63.51 C ATOM 375 CD2 PHE A 21 12.829 -1.982 -17.444 1.00 72.23 C ATOM 376 CE1 PHE A 21 10.905 -3.918 -17.850 1.00 21.32 C ATOM 377 CE2 PHE A 21 11.489 -1.651 -17.365 1.00 62.35 C ATOM 378 CZ PHE A 21 10.526 -2.620 -17.570 1.00 22.23 C ATOM 0 H PHE A 21 14.353 -5.754 -19.347 1.00 23.35 H new ATOM 0 HA PHE A 21 15.011 -2.910 -19.804 1.00 24.23 H new ATOM 0 HB2 PHE A 21 14.853 -4.555 -17.247 1.00 55.14 H new ATOM 0 HB3 PHE A 21 15.265 -2.854 -17.330 1.00 55.14 H new ATOM 0 HD1 PHE A 21 12.537 -5.260 -18.147 1.00 63.51 H new ATOM 0 HD2 PHE A 21 13.578 -1.220 -17.285 1.00 72.23 H new ATOM 0 HE1 PHE A 21 10.154 -4.678 -18.009 1.00 21.32 H new ATOM 0 HE2 PHE A 21 11.195 -0.636 -17.143 1.00 62.35 H new ATOM 0 HZ PHE A 21 9.479 -2.363 -17.511 1.00 22.23 H new ATOM 388 N THR A 22 17.200 -4.518 -20.394 1.00 13.15 N ATOM 389 CA THR A 22 18.616 -4.836 -20.522 1.00 2.11 C ATOM 390 C THR A 22 19.452 -3.571 -20.681 1.00 14.22 C ATOM 391 O THR A 22 20.247 -3.454 -21.612 1.00 50.05 O ATOM 392 CB THR A 22 18.877 -5.764 -21.723 1.00 51.13 C ATOM 393 OG1 THR A 22 18.152 -5.299 -22.868 1.00 24.23 O ATOM 394 CG2 THR A 22 18.466 -7.193 -21.402 1.00 72.05 C ATOM 0 H THR A 22 16.665 -4.621 -21.256 1.00 13.15 H new ATOM 0 HA THR A 22 18.908 -5.349 -19.606 1.00 2.11 H new ATOM 0 HB THR A 22 19.945 -5.750 -21.940 1.00 51.13 H new ATOM 0 HG1 THR A 22 18.325 -5.893 -23.628 1.00 24.23 H new ATOM 0 HG21 THR A 22 18.660 -7.830 -22.265 1.00 72.05 H new ATOM 0 HG22 THR A 22 19.040 -7.554 -20.549 1.00 72.05 H new ATOM 0 HG23 THR A 22 17.403 -7.221 -21.162 1.00 72.05 H new ATOM 402 N ALA A 23 19.266 -2.626 -19.765 1.00 40.30 N ATOM 403 CA ALA A 23 20.005 -1.370 -19.803 1.00 10.04 C ATOM 404 C ALA A 23 21.493 -1.615 -20.027 1.00 23.35 C ATOM 405 O ALA A 23 22.119 -0.968 -20.865 1.00 22.30 O ATOM 406 CB ALA A 23 19.785 -0.589 -18.515 1.00 74.24 C ATOM 0 H ALA A 23 18.610 -2.706 -18.988 1.00 40.30 H new ATOM 0 HA ALA A 23 19.630 -0.782 -20.641 1.00 10.04 H new ATOM 0 HB1 ALA A 23 20.343 0.347 -18.557 1.00 74.24 H new ATOM 0 HB2 ALA A 23 18.723 -0.374 -18.397 1.00 74.24 H new ATOM 0 HB3 ALA A 23 20.132 -1.180 -17.667 1.00 74.24 H new ATOM 412 N ASN A 24 22.054 -2.554 -19.270 1.00 51.35 N ATOM 413 CA ASN A 24 23.470 -2.883 -19.386 1.00 31.41 C ATOM 414 C ASN A 24 23.705 -3.883 -20.514 1.00 64.21 C ATOM 415 O ASN A 24 23.037 -4.915 -20.594 1.00 53.41 O ATOM 416 CB ASN A 24 23.991 -3.455 -18.066 1.00 2.32 C ATOM 417 CG ASN A 24 24.285 -2.373 -17.044 1.00 31.52 C ATOM 418 OD1 ASN A 24 23.460 -2.082 -16.178 1.00 21.14 O ATOM 419 ND2 ASN A 24 25.465 -1.773 -17.141 1.00 3.30 N ATOM 0 H ASN A 24 21.550 -3.099 -18.571 1.00 51.35 H new ATOM 0 HA ASN A 24 24.013 -1.967 -19.617 1.00 31.41 H new ATOM 0 HB2 ASN A 24 23.255 -4.147 -17.657 1.00 2.32 H new ATOM 0 HB3 ASN A 24 24.898 -4.029 -18.255 1.00 2.32 H new ATOM 0 HD21 ASN A 24 25.719 -1.038 -16.481 1.00 3.30 H new ATOM 0 HD22 ASN A 24 26.118 -2.047 -17.875 1.00 3.30 H new ATOM 426 N LEU A 25 24.660 -3.572 -21.384 1.00 2.45 N ATOM 427 CA LEU A 25 24.985 -4.443 -22.508 1.00 4.34 C ATOM 428 C LEU A 25 26.377 -5.046 -22.344 1.00 33.20 C ATOM 429 O LEU A 25 27.160 -4.606 -21.502 1.00 71.53 O ATOM 430 CB LEU A 25 24.906 -3.664 -23.822 1.00 2.44 C ATOM 431 CG LEU A 25 23.502 -3.289 -24.296 1.00 12.30 C ATOM 432 CD1 LEU A 25 23.569 -2.196 -25.352 1.00 30.04 C ATOM 433 CD2 LEU A 25 22.777 -4.512 -24.838 1.00 24.43 C ATOM 0 H LEU A 25 25.223 -2.723 -21.332 1.00 2.45 H new ATOM 0 HA LEU A 25 24.257 -5.254 -22.530 1.00 4.34 H new ATOM 0 HB2 LEU A 25 25.488 -2.749 -23.714 1.00 2.44 H new ATOM 0 HB3 LEU A 25 25.385 -4.256 -24.602 1.00 2.44 H new ATOM 0 HG LEU A 25 22.942 -2.908 -23.442 1.00 12.30 H new ATOM 0 HD11 LEU A 25 22.560 -1.942 -25.677 1.00 30.04 H new ATOM 0 HD12 LEU A 25 24.048 -1.312 -24.931 1.00 30.04 H new ATOM 0 HD13 LEU A 25 24.147 -2.550 -26.206 1.00 30.04 H new ATOM 0 HD21 LEU A 25 21.779 -4.226 -25.171 1.00 24.43 H new ATOM 0 HD22 LEU A 25 23.336 -4.923 -25.679 1.00 24.43 H new ATOM 0 HD23 LEU A 25 22.696 -5.264 -24.053 1.00 24.43 H new ATOM 445 N SER A 26 26.678 -6.055 -23.156 1.00 11.42 N ATOM 446 CA SER A 26 27.974 -6.720 -23.100 1.00 43.21 C ATOM 447 C SER A 26 28.788 -6.430 -24.358 1.00 30.12 C ATOM 448 O SER A 26 30.004 -6.615 -24.378 1.00 52.55 O ATOM 449 CB SER A 26 27.790 -8.229 -22.935 1.00 21.52 C ATOM 450 OG SER A 26 29.033 -8.874 -22.719 1.00 23.42 O ATOM 0 H SER A 26 26.042 -6.429 -23.860 1.00 11.42 H new ATOM 0 HA SER A 26 28.517 -6.331 -22.239 1.00 43.21 H new ATOM 0 HB2 SER A 26 27.123 -8.428 -22.096 1.00 21.52 H new ATOM 0 HB3 SER A 26 27.313 -8.640 -23.825 1.00 21.52 H new ATOM 0 HG SER A 26 28.888 -9.838 -22.615 1.00 23.42 H new TER 456 SER A 26