USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 0 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 1 TYR N :NH3+ 145:sc= 0.095 (180deg=0) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 TYR OH : rot 165:sc= -0.612 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 52:sc= 0.237 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 4 N TYR A 1 -8.515 -1.024 1.920 1.00 0.00 N ATOM 5 CA TYR A 1 -7.637 -0.156 2.770 1.00 0.00 C ATOM 6 C TYR A 1 -8.169 1.305 2.939 1.00 0.00 C ATOM 7 O TYR A 1 -8.225 1.795 4.069 1.00 0.00 O ATOM 8 CB TYR A 1 -6.164 -0.079 2.238 1.00 0.00 C ATOM 9 CG TYR A 1 -5.352 -1.375 2.149 1.00 0.00 C ATOM 10 CD1 TYR A 1 -5.401 -2.158 1.004 1.00 0.00 C ATOM 11 CD2 TYR A 1 -4.484 -1.717 3.175 1.00 0.00 C ATOM 12 CE1 TYR A 1 -4.608 -3.282 0.905 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.731 -2.868 3.090 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.777 -3.639 1.948 1.00 0.00 C ATOM 15 OH TYR A 1 -2.941 -4.716 1.817 1.00 0.00 O ATOM 0 H1 TYR A 1 -7.926 -1.683 1.372 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.163 -1.564 2.528 1.00 0.00 H new ATOM 0 H3 TYR A 1 -9.066 -0.429 1.269 1.00 0.00 H new ATOM 0 HA TYR A 1 -7.653 -0.648 3.742 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.194 0.363 1.242 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -5.616 0.613 2.878 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -6.059 -1.887 0.192 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -4.398 -1.080 4.043 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.637 -3.885 0.009 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.105 -3.166 3.918 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.264 -4.692 2.525 1.00 0.00 H new ATOM 16 N THR A 2 -8.445 2.012 1.810 1.00 0.00 N ATOM 17 CA THR A 2 -8.650 3.463 1.646 1.00 0.00 C ATOM 18 C THR A 2 -7.745 4.326 2.599 1.00 0.00 C ATOM 19 O THR A 2 -7.984 4.423 3.807 1.00 0.00 O ATOM 20 CB THR A 2 -10.141 3.863 1.697 1.00 0.00 C ATOM 21 OG1 THR A 2 -11.012 2.828 1.250 1.00 0.00 O ATOM 22 CG2 THR A 2 -10.535 5.127 0.914 1.00 0.00 C ATOM 0 H THR A 2 -8.536 1.530 0.916 1.00 0.00 H new ATOM 0 HA THR A 2 -8.313 3.700 0.637 1.00 0.00 H new ATOM 0 HB THR A 2 -10.263 4.067 2.761 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.941 3.135 1.306 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.605 5.305 1.025 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.982 5.982 1.302 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.298 4.990 -0.141 1.00 0.00 H new ATOM 23 N VAL A 3 -6.724 4.867 1.960 1.00 0.00 N ATOM 24 CA VAL A 3 -5.596 5.610 2.615 1.00 0.00 C ATOM 25 C VAL A 3 -5.508 6.899 1.685 1.00 0.00 C ATOM 26 O VAL A 3 -4.970 6.708 0.586 1.00 0.00 O ATOM 27 CB VAL A 3 -4.219 4.850 2.794 1.00 0.00 C ATOM 28 CG1 VAL A 3 -3.147 5.620 3.622 1.00 0.00 C ATOM 29 CG2 VAL A 3 -4.275 3.385 3.323 1.00 0.00 C ATOM 0 H VAL A 3 -6.628 4.816 0.946 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.798 5.802 3.669 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.918 4.803 1.747 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.240 5.020 3.690 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.920 6.567 3.132 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.530 5.812 4.624 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.263 2.986 3.397 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.744 3.371 4.307 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.857 2.772 2.635 1.00 0.00 H new ATOM 30 N PRO A 4 -6.023 8.160 1.962 1.00 0.00 N ATOM 31 CA PRO A 4 -6.021 9.300 0.993 1.00 0.00 C ATOM 32 C PRO A 4 -6.882 8.950 -0.261 1.00 0.00 C ATOM 33 O PRO A 4 -8.116 8.906 -0.189 1.00 0.00 O ATOM 34 CB PRO A 4 -6.517 10.497 1.823 1.00 0.00 C ATOM 35 CG PRO A 4 -7.259 9.900 3.016 1.00 0.00 C ATOM 36 CD PRO A 4 -6.513 8.599 3.281 1.00 0.00 C ATOM 0 HA PRO A 4 -5.046 9.532 0.565 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.683 11.117 2.152 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.175 11.135 1.233 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -7.229 10.563 3.880 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.310 9.721 2.787 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.688 8.753 3.977 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.170 7.852 3.726 1.00 0.00 H new ATOM 37 N SER A 5 -6.167 8.610 -1.351 1.00 0.00 N ATOM 38 CA SER A 5 -6.741 7.954 -2.560 1.00 0.00 C ATOM 39 C SER A 5 -5.963 6.625 -2.864 1.00 0.00 C ATOM 40 O SER A 5 -5.297 6.480 -3.900 1.00 0.00 O ATOM 41 CB SER A 5 -6.748 8.992 -3.699 1.00 0.00 C ATOM 42 OG SER A 5 -5.416 9.336 -4.061 1.00 0.00 O ATOM 0 H SER A 5 -5.164 8.781 -1.426 1.00 0.00 H new ATOM 0 HA SER A 5 -7.775 7.639 -2.417 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.275 8.589 -4.564 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.289 9.884 -3.384 1.00 0.00 H new ATOM 0 HG SER A 5 -4.903 8.519 -4.235 1.00 0.00 H new ATOM 62 N THR A 7 -7.083 2.679 -1.895 1.00 0.00 N ATOM 63 CA THR A 7 -7.750 1.417 -1.498 1.00 0.00 C ATOM 64 C THR A 7 -7.056 0.387 -2.447 1.00 0.00 C ATOM 65 O THR A 7 -7.451 0.295 -3.615 1.00 0.00 O ATOM 66 CB THR A 7 -9.309 1.470 -1.510 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.773 0.226 -1.006 1.00 0.00 O ATOM 68 CG2 THR A 7 -10.088 1.743 -2.821 1.00 0.00 C ATOM 0 HA THR A 7 -7.625 1.148 -0.449 1.00 0.00 H new ATOM 0 HB THR A 7 -9.516 2.364 -0.921 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.753 0.222 -0.997 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.158 1.739 -2.616 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.799 2.715 -3.220 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.856 0.967 -3.551 1.00 0.00 H new ATOM 69 N PHE A 8 -5.997 -0.306 -1.960 1.00 0.00 N ATOM 70 CA PHE A 8 -5.048 -1.104 -2.799 1.00 0.00 C ATOM 71 C PHE A 8 -5.726 -2.452 -3.255 1.00 0.00 C ATOM 72 O PHE A 8 -6.461 -2.399 -4.247 1.00 0.00 O ATOM 73 CB PHE A 8 -3.630 -1.196 -2.120 1.00 0.00 C ATOM 74 CG PHE A 8 -2.898 0.030 -1.512 1.00 0.00 C ATOM 75 CD1 PHE A 8 -3.310 0.520 -0.278 1.00 0.00 C ATOM 76 CD2 PHE A 8 -1.741 0.547 -2.081 1.00 0.00 C ATOM 77 CE1 PHE A 8 -2.564 1.466 0.390 1.00 0.00 C ATOM 78 CE2 PHE A 8 -1.005 1.510 -1.415 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.413 1.966 -0.180 1.00 0.00 C ATOM 0 H PHE A 8 -5.770 -0.331 -0.966 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.829 -0.595 -3.738 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.718 -1.931 -1.320 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -2.957 -1.618 -2.867 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.226 0.155 0.162 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.415 0.195 -3.048 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.881 1.816 1.361 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -0.107 1.906 -1.865 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.832 2.713 0.340 1.00 0.00 H new ATOM 80 N SER A 9 -5.527 -3.595 -2.551 1.00 0.00 N ATOM 81 CA SER A 9 -6.244 -4.872 -2.751 1.00 0.00 C ATOM 82 C SER A 9 -6.536 -5.314 -1.314 1.00 0.00 C ATOM 83 O SER A 9 -7.555 -4.836 -0.802 1.00 0.00 O ATOM 84 CB SER A 9 -5.515 -5.821 -3.735 1.00 0.00 C ATOM 85 OG SER A 9 -5.348 -5.193 -4.997 1.00 0.00 O ATOM 0 H SER A 9 -4.837 -3.651 -1.802 1.00 0.00 H new ATOM 0 HA SER A 9 -7.189 -4.826 -3.293 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.543 -6.099 -3.329 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.086 -6.742 -3.853 1.00 0.00 H new ATOM 0 HG SER A 9 -4.885 -5.804 -5.608 1.00 0.00 H new ATOM 86 N ARG A 10 -5.725 -6.186 -0.641 1.00 0.00 N ATOM 87 CA ARG A 10 -6.122 -6.800 0.661 1.00 0.00 C ATOM 88 C ARG A 10 -4.953 -6.887 1.701 1.00 0.00 C ATOM 89 O ARG A 10 -5.042 -6.210 2.733 1.00 0.00 O ATOM 90 CB ARG A 10 -7.093 -8.011 0.435 1.00 0.00 C ATOM 91 CG ARG A 10 -6.474 -9.371 0.089 1.00 0.00 C ATOM 92 CD ARG A 10 -7.486 -10.501 -0.127 1.00 0.00 C ATOM 93 NE ARG A 10 -6.767 -11.759 -0.451 1.00 0.00 N ATOM 94 CZ ARG A 10 -7.297 -13.010 -0.459 1.00 0.00 C ATOM 95 NH1 ARG A 10 -8.567 -13.333 -0.176 1.00 0.00 N ATOM 96 NH2 ARG A 10 -6.485 -14.001 -0.777 1.00 0.00 N ATOM 0 H ARG A 10 -4.805 -6.475 -0.975 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.759 -6.125 1.232 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.689 -8.135 1.339 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.781 -7.743 -0.367 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.874 -9.262 -0.814 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.794 -9.659 0.891 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.091 -10.637 0.769 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.169 -10.242 -0.936 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.779 -11.676 -0.691 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.235 -12.604 0.074 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.865 -14.308 -0.211 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.509 -13.808 -1.002 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.834 -14.959 -0.798 1.00 0.00 H new ATOM 97 N SER A 11 -3.891 -7.688 1.442 1.00 0.00 N ATOM 98 CA SER A 11 -2.670 -7.790 2.311 1.00 0.00 C ATOM 99 C SER A 11 -1.308 -7.868 1.575 1.00 0.00 C ATOM 100 O SER A 11 -0.329 -7.383 2.154 1.00 0.00 O ATOM 101 CB SER A 11 -2.788 -8.970 3.298 1.00 0.00 C ATOM 102 OG SER A 11 -3.950 -8.825 4.103 1.00 0.00 O ATOM 0 H SER A 11 -3.847 -8.290 0.620 1.00 0.00 H new ATOM 0 HA SER A 11 -2.656 -6.836 2.839 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.833 -9.910 2.748 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.902 -9.014 3.931 1.00 0.00 H new ATOM 0 HG SER A 11 -4.014 -9.581 4.724 1.00 0.00 H new ATOM 103 N ASP A 12 -1.233 -8.430 0.345 1.00 0.00 N ATOM 104 CA ASP A 12 -0.023 -8.362 -0.529 1.00 0.00 C ATOM 105 C ASP A 12 0.482 -6.947 -0.942 1.00 0.00 C ATOM 106 O ASP A 12 1.699 -6.780 -1.030 1.00 0.00 O ATOM 107 CB ASP A 12 -0.256 -9.283 -1.756 1.00 0.00 C ATOM 108 CG ASP A 12 1.012 -9.757 -2.472 1.00 0.00 C ATOM 109 OD1 ASP A 12 1.709 -10.645 -1.935 1.00 0.00 O ATOM 110 OD2 ASP A 12 1.311 -9.242 -3.571 1.00 0.00 O ATOM 0 H ASP A 12 -2.007 -8.945 -0.075 1.00 0.00 H new ATOM 0 HA ASP A 12 0.806 -8.713 0.085 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.818 -10.159 -1.430 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.881 -8.752 -2.474 1.00 0.00 H new ATOM 111 N GLU A 13 -0.428 -5.981 -1.173 1.00 0.00 N ATOM 112 CA GLU A 13 -0.119 -4.657 -1.779 1.00 0.00 C ATOM 113 C GLU A 13 0.620 -3.677 -0.813 1.00 0.00 C ATOM 114 O GLU A 13 1.723 -3.264 -1.180 1.00 0.00 O ATOM 115 CB GLU A 13 -1.405 -4.024 -2.375 1.00 0.00 C ATOM 116 CG GLU A 13 -2.145 -4.664 -3.563 1.00 0.00 C ATOM 117 CD GLU A 13 -1.444 -4.533 -4.914 1.00 0.00 C ATOM 118 OE1 GLU A 13 -1.633 -3.499 -5.592 1.00 0.00 O ATOM 119 OE2 GLU A 13 -0.703 -5.462 -5.300 1.00 0.00 O ATOM 0 H GLU A 13 -1.415 -6.093 -0.943 1.00 0.00 H new ATOM 0 HA GLU A 13 0.590 -4.840 -2.587 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.125 -3.944 -1.560 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.148 -3.008 -2.673 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.293 -5.723 -3.350 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.134 -4.213 -3.640 1.00 0.00 H new ATOM 120 N LEU A 14 0.075 -3.326 0.388 1.00 0.00 N ATOM 121 CA LEU A 14 0.753 -2.458 1.407 1.00 0.00 C ATOM 122 C LEU A 14 2.205 -2.899 1.806 1.00 0.00 C ATOM 123 O LEU A 14 3.070 -2.029 1.938 1.00 0.00 O ATOM 124 CB LEU A 14 -0.224 -2.295 2.620 1.00 0.00 C ATOM 125 CG LEU A 14 -0.038 -1.105 3.630 1.00 0.00 C ATOM 126 CD1 LEU A 14 -0.489 0.283 3.083 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.763 -1.380 4.971 1.00 0.00 C ATOM 0 H LEU A 14 -0.851 -3.637 0.681 1.00 0.00 H new ATOM 0 HA LEU A 14 0.947 -1.485 0.956 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.233 -2.220 2.215 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.180 -3.219 3.197 1.00 0.00 H new ATOM 0 HG LEU A 14 1.039 -1.051 3.787 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.325 1.045 3.845 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.090 0.529 2.193 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.548 0.247 2.828 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.613 -0.537 5.645 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.829 -1.513 4.788 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.357 -2.284 5.425 1.00 0.00 H new ATOM 128 N ALA A 15 2.441 -4.223 1.934 1.00 0.00 N ATOM 129 CA ALA A 15 3.793 -4.822 2.052 1.00 0.00 C ATOM 130 C ALA A 15 4.648 -4.912 0.756 1.00 0.00 C ATOM 131 O ALA A 15 5.872 -4.813 0.888 1.00 0.00 O ATOM 132 CB ALA A 15 3.574 -6.222 2.651 1.00 0.00 C ATOM 0 H ALA A 15 1.692 -4.915 1.959 1.00 0.00 H new ATOM 0 HA ALA A 15 4.390 -4.154 2.672 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.535 -6.723 2.766 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.094 -6.130 3.625 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.937 -6.806 1.987 1.00 0.00 H new ATOM 133 N LYS A 16 4.050 -5.060 -0.456 1.00 0.00 N ATOM 134 CA LYS A 16 4.745 -4.919 -1.776 1.00 0.00 C ATOM 135 C LYS A 16 5.261 -3.447 -2.018 1.00 0.00 C ATOM 136 O LYS A 16 6.474 -3.279 -2.184 1.00 0.00 O ATOM 137 CB LYS A 16 3.799 -5.569 -2.842 1.00 0.00 C ATOM 138 CG LYS A 16 4.257 -5.588 -4.317 1.00 0.00 C ATOM 139 CD LYS A 16 3.323 -6.362 -5.276 1.00 0.00 C ATOM 140 CE LYS A 16 3.753 -6.389 -6.758 1.00 0.00 C ATOM 141 NZ LYS A 16 3.430 -5.153 -7.500 1.00 0.00 N ATOM 0 H LYS A 16 3.059 -5.283 -0.551 1.00 0.00 H new ATOM 0 HA LYS A 16 5.690 -5.459 -1.836 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.615 -6.600 -2.538 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.842 -5.048 -2.798 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.345 -4.560 -4.669 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.253 -6.028 -4.368 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.242 -7.390 -4.922 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.327 -5.924 -5.214 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.828 -6.562 -6.811 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.270 -7.233 -7.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.749 -5.246 -8.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.402 -4.996 -7.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.912 -4.345 -7.056 1.00 0.00 H new ATOM 142 N LEU A 17 4.364 -2.433 -1.974 1.00 0.00 N ATOM 143 CA LEU A 17 4.663 -1.007 -2.210 1.00 0.00 C ATOM 144 C LEU A 17 5.524 -0.315 -1.106 1.00 0.00 C ATOM 145 O LEU A 17 6.435 0.410 -1.519 1.00 0.00 O ATOM 146 CB LEU A 17 3.387 -0.186 -2.578 1.00 0.00 C ATOM 147 CG LEU A 17 2.568 -0.479 -3.898 1.00 0.00 C ATOM 148 CD1 LEU A 17 1.645 -1.730 -3.831 1.00 0.00 C ATOM 149 CD2 LEU A 17 1.721 0.738 -4.356 1.00 0.00 C ATOM 0 H LEU A 17 3.379 -2.595 -1.766 1.00 0.00 H new ATOM 0 HA LEU A 17 5.313 -1.011 -3.085 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.692 -0.290 -1.745 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.685 0.862 -2.616 1.00 0.00 H new ATOM 0 HG LEU A 17 3.348 -0.687 -4.630 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.125 -1.850 -4.781 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.247 -2.616 -3.633 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.915 -1.601 -3.032 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.179 0.482 -5.266 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.010 1.002 -3.573 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.378 1.586 -4.551 1.00 0.00 H new ATOM 150 N LEU A 18 5.277 -0.499 0.223 1.00 0.00 N ATOM 151 CA LEU A 18 6.130 0.105 1.298 1.00 0.00 C ATOM 152 C LEU A 18 7.522 -0.578 1.500 1.00 0.00 C ATOM 153 O LEU A 18 8.441 0.144 1.901 1.00 0.00 O ATOM 154 CB LEU A 18 5.293 0.280 2.615 1.00 0.00 C ATOM 155 CG LEU A 18 4.182 1.409 2.648 1.00 0.00 C ATOM 156 CD1 LEU A 18 2.829 1.024 1.996 1.00 0.00 C ATOM 157 CD2 LEU A 18 3.929 1.988 4.063 1.00 0.00 C ATOM 0 H LEU A 18 4.500 -1.057 0.577 1.00 0.00 H new ATOM 0 HA LEU A 18 6.419 1.099 0.956 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.808 -0.672 2.831 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.990 0.474 3.430 1.00 0.00 H new ATOM 0 HG LEU A 18 4.625 2.186 2.024 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.137 1.863 2.070 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.988 0.777 0.946 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.409 0.161 2.512 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.157 2.755 4.009 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.602 1.190 4.730 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.850 2.427 4.447 1.00 0.00 H new ATOM 158 N ARG A 19 7.689 -1.892 1.202 1.00 0.00 N ATOM 159 CA ARG A 19 9.031 -2.560 1.098 1.00 0.00 C ATOM 160 C ARG A 19 9.851 -2.119 -0.169 1.00 0.00 C ATOM 161 O ARG A 19 11.067 -1.968 -0.014 1.00 0.00 O ATOM 162 CB ARG A 19 8.937 -4.116 1.165 1.00 0.00 C ATOM 163 CG ARG A 19 8.568 -4.734 2.542 1.00 0.00 C ATOM 164 CD ARG A 19 8.479 -6.264 2.535 1.00 0.00 C ATOM 165 NE ARG A 19 8.117 -6.764 3.886 1.00 0.00 N ATOM 166 CZ ARG A 19 8.291 -8.029 4.349 1.00 0.00 C ATOM 167 NH1 ARG A 19 8.821 -9.055 3.667 1.00 0.00 N ATOM 168 NH2 ARG A 19 7.902 -8.271 5.587 1.00 0.00 N ATOM 0 H ARG A 19 6.907 -2.523 1.026 1.00 0.00 H new ATOM 0 HA ARG A 19 9.577 -2.215 1.976 1.00 0.00 H new ATOM 0 HB2 ARG A 19 8.196 -4.444 0.435 1.00 0.00 H new ATOM 0 HB3 ARG A 19 9.896 -4.529 0.853 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.312 -4.427 3.277 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.611 -4.326 2.867 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.735 -6.589 1.808 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.434 -6.689 2.226 1.00 0.00 H new ATOM 0 HE ARG A 19 7.697 -6.092 4.528 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.137 -8.920 2.707 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.908 -9.970 4.109 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.493 -7.524 6.148 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.011 -9.205 5.982 1.00 0.00 H new ATOM 169 N LEU A 20 9.223 -1.897 -1.361 1.00 0.00 N ATOM 170 CA LEU A 20 9.884 -1.271 -2.549 1.00 0.00 C ATOM 171 C LEU A 20 10.215 0.251 -2.405 1.00 0.00 C ATOM 172 O LEU A 20 11.369 0.620 -2.648 1.00 0.00 O ATOM 173 CB LEU A 20 9.065 -1.578 -3.864 1.00 0.00 C ATOM 174 CG LEU A 20 9.288 -2.959 -4.576 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.043 -3.380 -5.395 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.549 -2.991 -5.484 1.00 0.00 C ATOM 0 H LEU A 20 8.248 -2.146 -1.526 1.00 0.00 H new ATOM 0 HA LEU A 20 10.864 -1.743 -2.619 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.005 -1.496 -3.622 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.289 -0.792 -4.586 1.00 0.00 H new ATOM 0 HG LEU A 20 9.452 -3.676 -3.771 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.231 -4.340 -5.875 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.183 -3.468 -4.731 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.837 -2.628 -6.157 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.641 -3.975 -5.944 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.456 -2.234 -6.262 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.435 -2.787 -4.883 1.00 0.00 H new ATOM 177 N HIS A 21 9.213 1.099 -2.061 1.00 0.00 N ATOM 178 CA HIS A 21 9.294 2.581 -2.131 1.00 0.00 C ATOM 179 C HIS A 21 8.521 3.120 -0.901 1.00 0.00 C ATOM 180 O HIS A 21 7.327 2.832 -0.744 1.00 0.00 O ATOM 181 CB HIS A 21 8.656 3.082 -3.462 1.00 0.00 C ATOM 182 CG HIS A 21 9.544 2.936 -4.692 1.00 0.00 C ATOM 183 ND1 HIS A 21 10.566 3.809 -5.028 1.00 0.00 N ATOM 184 CD2 HIS A 21 9.417 1.935 -5.670 1.00 0.00 C ATOM 185 CE1 HIS A 21 10.982 3.243 -6.204 1.00 0.00 C ATOM 186 NE2 HIS A 21 10.357 2.117 -6.670 1.00 0.00 N ATOM 0 H HIS A 21 8.310 0.767 -1.721 1.00 0.00 H new ATOM 0 HA HIS A 21 10.326 2.933 -2.117 1.00 0.00 H new ATOM 0 HB2 HIS A 21 7.730 2.534 -3.633 1.00 0.00 H new ATOM 0 HB3 HIS A 21 8.388 4.132 -3.347 1.00 0.00 H new ATOM 0 HD2 HIS A 21 8.690 1.137 -5.645 1.00 0.00 H new ATOM 0 HE1 HIS A 21 11.797 3.682 -6.760 1.00 0.00 H new ATOM 0 HE2 HIS A 21 10.533 1.569 -7.512 1.00 0.00 H new ATOM 187 N ALA A 22 9.225 3.893 -0.042 1.00 0.00 N ATOM 188 CA ALA A 22 8.645 4.566 1.147 1.00 0.00 C ATOM 189 C ALA A 22 9.210 6.014 1.162 1.00 0.00 C ATOM 190 O ALA A 22 10.323 6.262 1.649 1.00 0.00 O ATOM 191 CB ALA A 22 8.976 3.765 2.419 1.00 0.00 C ATOM 0 H ALA A 22 10.223 4.070 -0.155 1.00 0.00 H new ATOM 0 HA ALA A 22 7.557 4.613 1.108 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.547 4.266 3.287 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.559 2.762 2.336 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.058 3.699 2.536 1.00 0.00 H new