USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 348 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 65 MET CE :methyl 163:sc= -0.0703 (180deg=-0.493) USER MOD Single : A 66 SER OG : rot 180:sc=-0.00458 USER MOD Single : A 68 SER OG : rot 47:sc= 0.0995 USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 90 ASN : amide:sc= -0.458 X(o=-0.46,f=-0.78) USER MOD Single : A 92 HIS :FLIP no HD1:sc= -0.0653 F(o=-1.1,f=-0.065) USER MOD Single : A 93 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 95 SER OG : rot 180:sc= 0 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.0486 USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS :FLIP no HE2:sc= 0.243 F(o=-0.86,f=0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 -1.121 26.864 -28.581 1.00 11.00 N ATOM 2 CA MET A 65 -2.034 26.155 -27.705 1.00 43.05 C ATOM 3 C MET A 65 -1.668 26.421 -26.263 1.00 10.23 C ATOM 4 O MET A 65 -0.614 26.997 -25.969 1.00 12.32 O ATOM 5 CB MET A 65 -2.047 24.632 -27.971 1.00 31.40 C ATOM 6 CG MET A 65 -2.527 24.210 -29.356 1.00 5.00 C ATOM 7 SD MET A 65 -1.388 24.676 -30.684 1.00 62.45 S ATOM 8 CE MET A 65 0.056 23.675 -30.290 1.00 3.33 C ATOM 0 HA MET A 65 -3.037 26.527 -27.912 1.00 43.05 H new ATOM 0 HB2 MET A 65 -1.038 24.247 -27.822 1.00 31.40 H new ATOM 0 HB3 MET A 65 -2.683 24.156 -27.225 1.00 31.40 H new ATOM 0 HG2 MET A 65 -2.667 23.129 -29.370 1.00 5.00 H new ATOM 0 HG3 MET A 65 -3.501 24.660 -29.548 1.00 5.00 H new ATOM 0 HE1 MET A 65 0.709 23.620 -31.161 1.00 3.33 H new ATOM 0 HE2 MET A 65 0.596 24.127 -29.459 1.00 3.33 H new ATOM 0 HE3 MET A 65 -0.263 22.670 -30.012 1.00 3.33 H new ATOM 18 N SER A 66 -2.547 26.052 -25.380 1.00 71.40 N ATOM 19 CA SER A 66 -2.364 26.189 -23.958 1.00 53.01 C ATOM 20 C SER A 66 -3.031 24.985 -23.302 1.00 62.20 C ATOM 21 O SER A 66 -3.532 25.048 -22.173 1.00 51.52 O ATOM 22 CB SER A 66 -3.026 27.494 -23.503 1.00 2.33 C ATOM 23 OG SER A 66 -2.519 28.601 -24.257 1.00 41.33 O ATOM 0 H SER A 66 -3.442 25.633 -25.633 1.00 71.40 H new ATOM 0 HA SER A 66 -1.310 26.224 -23.683 1.00 53.01 H new ATOM 0 HB2 SER A 66 -4.106 27.424 -23.629 1.00 2.33 H new ATOM 0 HB3 SER A 66 -2.839 27.653 -22.441 1.00 2.33 H new ATOM 0 HG SER A 66 -2.952 29.427 -23.956 1.00 41.33 H new ATOM 29 N GLY A 67 -2.971 23.870 -24.005 1.00 23.12 N ATOM 30 CA GLY A 67 -3.631 22.670 -23.580 1.00 73.44 C ATOM 31 C GLY A 67 -2.789 21.842 -22.652 1.00 12.15 C ATOM 32 O GLY A 67 -2.440 20.698 -22.960 1.00 52.01 O ATOM 0 H GLY A 67 -2.462 23.780 -24.884 1.00 23.12 H new ATOM 0 HA2 GLY A 67 -4.564 22.931 -23.081 1.00 73.44 H new ATOM 0 HA3 GLY A 67 -3.893 22.075 -24.455 1.00 73.44 H new ATOM 36 N SER A 68 -2.431 22.415 -21.541 1.00 12.24 N ATOM 37 CA SER A 68 -1.712 21.719 -20.532 1.00 63.52 C ATOM 38 C SER A 68 -2.705 21.019 -19.612 1.00 73.32 C ATOM 39 O SER A 68 -3.279 21.625 -18.703 1.00 2.10 O ATOM 40 CB SER A 68 -0.808 22.697 -19.790 1.00 70.42 C ATOM 41 OG SER A 68 -1.508 23.905 -19.496 1.00 62.14 O ATOM 0 H SER A 68 -2.635 23.388 -21.314 1.00 12.24 H new ATOM 0 HA SER A 68 -1.069 20.953 -20.965 1.00 63.52 H new ATOM 0 HB2 SER A 68 -0.453 22.242 -18.865 1.00 70.42 H new ATOM 0 HB3 SER A 68 0.071 22.918 -20.395 1.00 70.42 H new ATOM 0 HG SER A 68 -2.385 23.690 -19.114 1.00 62.14 H new ATOM 47 N GLY A 69 -2.956 19.765 -19.880 1.00 54.00 N ATOM 48 CA GLY A 69 -3.970 19.047 -19.153 1.00 12.32 C ATOM 49 C GLY A 69 -3.448 18.297 -17.956 1.00 41.42 C ATOM 50 O GLY A 69 -3.825 17.147 -17.737 1.00 3.12 O ATOM 0 H GLY A 69 -2.474 19.220 -20.595 1.00 54.00 H new ATOM 0 HA2 GLY A 69 -4.734 19.751 -18.823 1.00 12.32 H new ATOM 0 HA3 GLY A 69 -4.456 18.342 -19.827 1.00 12.32 H new ATOM 54 N ARG A 70 -2.589 18.913 -17.182 1.00 33.21 N ATOM 55 CA ARG A 70 -2.098 18.266 -15.995 1.00 52.14 C ATOM 56 C ARG A 70 -3.021 18.542 -14.835 1.00 54.14 C ATOM 57 O ARG A 70 -2.976 19.606 -14.216 1.00 12.35 O ATOM 58 CB ARG A 70 -0.652 18.631 -15.650 1.00 53.12 C ATOM 59 CG ARG A 70 0.375 18.097 -16.632 1.00 74.31 C ATOM 60 CD ARG A 70 1.794 18.299 -16.117 1.00 2.13 C ATOM 61 NE ARG A 70 2.160 19.718 -15.985 1.00 44.21 N ATOM 62 CZ ARG A 70 2.657 20.293 -14.874 1.00 21.52 C ATOM 63 NH1 ARG A 70 2.672 19.626 -13.715 1.00 71.01 N ATOM 64 NH2 ARG A 70 3.102 21.549 -14.923 1.00 60.43 N ATOM 0 H ARG A 70 -2.220 19.849 -17.351 1.00 33.21 H new ATOM 0 HA ARG A 70 -2.087 17.196 -16.203 1.00 52.14 H new ATOM 0 HB2 ARG A 70 -0.564 19.716 -15.604 1.00 53.12 H new ATOM 0 HB3 ARG A 70 -0.420 18.250 -14.656 1.00 53.12 H new ATOM 0 HG2 ARG A 70 0.197 17.036 -16.806 1.00 74.31 H new ATOM 0 HG3 ARG A 70 0.259 18.601 -17.592 1.00 74.31 H new ATOM 0 HD2 ARG A 70 1.896 17.811 -15.148 1.00 2.13 H new ATOM 0 HD3 ARG A 70 2.494 17.810 -16.795 1.00 2.13 H new ATOM 0 HE ARG A 70 2.026 20.314 -16.802 1.00 44.21 H new ATOM 0 HH11 ARG A 70 2.305 18.675 -13.669 1.00 71.01 H new ATOM 0 HH12 ARG A 70 3.050 20.068 -12.877 1.00 71.01 H new ATOM 0 HH21 ARG A 70 3.065 22.069 -15.799 1.00 60.43 H new ATOM 0 HH22 ARG A 70 3.480 21.989 -14.084 1.00 60.43 H new ATOM 78 N GLY A 71 -3.914 17.619 -14.608 1.00 4.15 N ATOM 79 CA GLY A 71 -4.815 17.722 -13.513 1.00 53.24 C ATOM 80 C GLY A 71 -4.210 17.081 -12.320 1.00 51.14 C ATOM 81 O GLY A 71 -4.216 15.847 -12.200 1.00 30.21 O ATOM 0 H GLY A 71 -4.031 16.781 -15.178 1.00 4.15 H new ATOM 0 HA2 GLY A 71 -5.035 18.769 -13.305 1.00 53.24 H new ATOM 0 HA3 GLY A 71 -5.761 17.240 -13.759 1.00 53.24 H new ATOM 85 N ARG A 72 -3.647 17.890 -11.455 1.00 14.11 N ATOM 86 CA ARG A 72 -2.973 17.390 -10.292 1.00 24.44 C ATOM 87 C ARG A 72 -3.918 16.827 -9.268 1.00 5.41 C ATOM 88 O ARG A 72 -4.512 17.551 -8.464 1.00 53.20 O ATOM 89 CB ARG A 72 -2.031 18.402 -9.658 1.00 23.45 C ATOM 90 CG ARG A 72 -0.762 18.664 -10.450 1.00 63.03 C ATOM 91 CD ARG A 72 0.215 19.515 -9.650 1.00 44.42 C ATOM 92 NE ARG A 72 0.504 18.911 -8.331 1.00 21.50 N ATOM 93 CZ ARG A 72 1.707 18.814 -7.750 1.00 31.14 C ATOM 94 NH1 ARG A 72 2.811 19.210 -8.384 1.00 0.20 N ATOM 95 NH2 ARG A 72 1.796 18.291 -6.536 1.00 13.10 N ATOM 0 H ARG A 72 -3.645 18.906 -11.541 1.00 14.11 H new ATOM 0 HA ARG A 72 -2.358 16.569 -10.661 1.00 24.44 H new ATOM 0 HB2 ARG A 72 -2.564 19.344 -9.528 1.00 23.45 H new ATOM 0 HB3 ARG A 72 -1.757 18.051 -8.663 1.00 23.45 H new ATOM 0 HG2 ARG A 72 -0.292 17.717 -10.715 1.00 63.03 H new ATOM 0 HG3 ARG A 72 -1.010 19.169 -11.384 1.00 63.03 H new ATOM 0 HD2 ARG A 72 1.143 19.630 -10.210 1.00 44.42 H new ATOM 0 HD3 ARG A 72 -0.199 20.514 -9.511 1.00 44.42 H new ATOM 0 HE ARG A 72 -0.289 18.532 -7.814 1.00 21.50 H new ATOM 0 HH11 ARG A 72 2.748 19.594 -9.327 1.00 0.20 H new ATOM 0 HH12 ARG A 72 3.719 19.129 -7.926 1.00 0.20 H new ATOM 0 HH21 ARG A 72 0.955 17.969 -6.057 1.00 13.10 H new ATOM 0 HH22 ARG A 72 2.705 18.211 -6.081 1.00 13.10 H new ATOM 109 N GLY A 73 -4.074 15.551 -9.342 1.00 14.23 N ATOM 110 CA GLY A 73 -4.852 14.816 -8.419 1.00 2.31 C ATOM 111 C GLY A 73 -4.180 13.506 -8.183 1.00 54.05 C ATOM 112 O GLY A 73 -4.008 12.719 -9.125 1.00 15.21 O ATOM 0 H GLY A 73 -3.649 14.977 -10.070 1.00 14.23 H new ATOM 0 HA2 GLY A 73 -4.952 15.366 -7.483 1.00 2.31 H new ATOM 0 HA3 GLY A 73 -5.859 14.662 -8.808 1.00 2.31 H new ATOM 116 N ALA A 74 -3.754 13.280 -6.977 1.00 24.22 N ATOM 117 CA ALA A 74 -3.043 12.087 -6.641 1.00 35.03 C ATOM 118 C ALA A 74 -3.934 11.200 -5.844 1.00 4.14 C ATOM 119 O ALA A 74 -4.386 11.564 -4.742 1.00 63.43 O ATOM 120 CB ALA A 74 -1.789 12.405 -5.880 1.00 4.14 C ATOM 0 H ALA A 74 -3.891 13.922 -6.196 1.00 24.22 H new ATOM 0 HA ALA A 74 -2.747 11.575 -7.557 1.00 35.03 H new ATOM 0 HB1 ALA A 74 -1.267 11.480 -5.637 1.00 4.14 H new ATOM 0 HB2 ALA A 74 -1.143 13.036 -6.490 1.00 4.14 H new ATOM 0 HB3 ALA A 74 -2.045 12.930 -4.960 1.00 4.14 H new ATOM 126 N ILE A 75 -4.221 10.076 -6.390 1.00 42.35 N ATOM 127 CA ILE A 75 -5.130 9.166 -5.786 1.00 52.21 C ATOM 128 C ILE A 75 -4.363 8.186 -4.934 1.00 74.14 C ATOM 129 O ILE A 75 -3.442 7.511 -5.410 1.00 5.05 O ATOM 130 CB ILE A 75 -5.922 8.417 -6.859 1.00 13.23 C ATOM 131 CG1 ILE A 75 -6.598 9.432 -7.784 1.00 75.44 C ATOM 132 CG2 ILE A 75 -6.958 7.485 -6.221 1.00 44.34 C ATOM 133 CD1 ILE A 75 -7.099 8.849 -9.068 1.00 62.32 C ATOM 0 H ILE A 75 -3.830 9.756 -7.276 1.00 42.35 H new ATOM 0 HA ILE A 75 -5.831 9.721 -5.162 1.00 52.21 H new ATOM 0 HB ILE A 75 -5.240 7.798 -7.442 1.00 13.23 H new ATOM 0 HG12 ILE A 75 -7.434 9.890 -7.255 1.00 75.44 H new ATOM 0 HG13 ILE A 75 -5.890 10.229 -8.011 1.00 75.44 H new ATOM 0 HG21 ILE A 75 -7.509 6.963 -7.004 1.00 44.34 H new ATOM 0 HG22 ILE A 75 -6.451 6.757 -5.587 1.00 44.34 H new ATOM 0 HG23 ILE A 75 -7.652 8.071 -5.618 1.00 44.34 H new ATOM 0 HD11 ILE A 75 -7.564 9.632 -9.666 1.00 62.32 H new ATOM 0 HD12 ILE A 75 -6.265 8.417 -9.621 1.00 62.32 H new ATOM 0 HD13 ILE A 75 -7.833 8.073 -8.853 1.00 62.32 H new ATOM 145 N ASP A 76 -4.709 8.129 -3.699 1.00 42.04 N ATOM 146 CA ASP A 76 -4.060 7.243 -2.768 1.00 43.24 C ATOM 147 C ASP A 76 -4.807 5.936 -2.728 1.00 3.40 C ATOM 148 O ASP A 76 -5.997 5.904 -2.400 1.00 73.11 O ATOM 149 CB ASP A 76 -3.993 7.863 -1.380 1.00 11.32 C ATOM 150 CG ASP A 76 -3.305 6.962 -0.385 1.00 10.35 C ATOM 151 OD1 ASP A 76 -3.987 6.298 0.407 1.00 63.52 O ATOM 152 OD2 ASP A 76 -2.067 6.918 -0.365 1.00 24.33 O ATOM 0 H ASP A 76 -5.454 8.694 -3.291 1.00 42.04 H new ATOM 0 HA ASP A 76 -3.036 7.067 -3.099 1.00 43.24 H new ATOM 0 HB2 ASP A 76 -3.462 8.814 -1.434 1.00 11.32 H new ATOM 0 HB3 ASP A 76 -5.003 8.081 -1.032 1.00 11.32 H new ATOM 157 N ARG A 77 -4.128 4.884 -3.088 1.00 13.15 N ATOM 158 CA ARG A 77 -4.704 3.565 -3.172 1.00 22.44 C ATOM 159 C ARG A 77 -3.571 2.585 -3.281 1.00 21.44 C ATOM 160 O ARG A 77 -2.407 2.985 -3.164 1.00 45.24 O ATOM 161 CB ARG A 77 -5.616 3.457 -4.411 1.00 10.33 C ATOM 162 CG ARG A 77 -4.901 3.691 -5.730 1.00 43.52 C ATOM 163 CD ARG A 77 -5.861 3.629 -6.896 1.00 54.42 C ATOM 164 NE ARG A 77 -5.184 3.858 -8.176 1.00 0.43 N ATOM 165 CZ ARG A 77 -5.673 4.587 -9.187 1.00 64.04 C ATOM 166 NH1 ARG A 77 -6.898 5.099 -9.122 1.00 4.34 N ATOM 167 NH2 ARG A 77 -4.953 4.779 -10.269 1.00 13.41 N ATOM 0 H ARG A 77 -3.139 4.916 -3.337 1.00 13.15 H new ATOM 0 HA ARG A 77 -5.310 3.358 -2.290 1.00 22.44 H new ATOM 0 HB2 ARG A 77 -6.072 2.467 -4.428 1.00 10.33 H new ATOM 0 HB3 ARG A 77 -6.426 4.180 -4.316 1.00 10.33 H new ATOM 0 HG2 ARG A 77 -4.410 4.664 -5.712 1.00 43.52 H new ATOM 0 HG3 ARG A 77 -4.120 2.942 -5.860 1.00 43.52 H new ATOM 0 HD2 ARG A 77 -6.349 2.654 -6.913 1.00 54.42 H new ATOM 0 HD3 ARG A 77 -6.644 4.375 -6.761 1.00 54.42 H new ATOM 0 HE ARG A 77 -4.268 3.428 -8.307 1.00 0.43 H new ATOM 0 HH11 ARG A 77 -7.475 4.938 -8.296 1.00 4.34 H new ATOM 0 HH12 ARG A 77 -7.261 5.653 -9.898 1.00 4.34 H new ATOM 0 HH21 ARG A 77 -4.020 4.372 -10.340 1.00 13.41 H new ATOM 0 HH22 ARG A 77 -5.327 5.335 -11.038 1.00 13.41 H new ATOM 181 N GLU A 78 -3.887 1.338 -3.506 1.00 33.21 N ATOM 182 CA GLU A 78 -2.889 0.323 -3.689 1.00 2.50 C ATOM 183 C GLU A 78 -2.229 0.491 -5.060 1.00 33.30 C ATOM 184 O GLU A 78 -2.780 0.083 -6.087 1.00 33.33 O ATOM 185 CB GLU A 78 -3.534 -1.056 -3.589 1.00 62.41 C ATOM 186 CG GLU A 78 -2.604 -2.217 -3.857 1.00 33.53 C ATOM 187 CD GLU A 78 -3.344 -3.520 -3.947 1.00 43.33 C ATOM 188 OE1 GLU A 78 -4.049 -3.754 -4.955 1.00 71.35 O ATOM 189 OE2 GLU A 78 -3.225 -4.345 -3.026 1.00 5.40 O ATOM 0 H GLU A 78 -4.847 0.998 -3.567 1.00 33.21 H new ATOM 0 HA GLU A 78 -2.130 0.419 -2.913 1.00 2.50 H new ATOM 0 HB2 GLU A 78 -3.957 -1.171 -2.591 1.00 62.41 H new ATOM 0 HB3 GLU A 78 -4.364 -1.104 -4.294 1.00 62.41 H new ATOM 0 HG2 GLU A 78 -2.064 -2.042 -4.787 1.00 33.53 H new ATOM 0 HG3 GLU A 78 -1.860 -2.277 -3.063 1.00 33.53 H new ATOM 196 N GLN A 79 -1.107 1.156 -5.095 1.00 64.40 N ATOM 197 CA GLN A 79 -0.384 1.281 -6.323 1.00 51.35 C ATOM 198 C GLN A 79 0.760 0.298 -6.324 1.00 30.01 C ATOM 199 O GLN A 79 1.901 0.644 -5.988 1.00 54.22 O ATOM 200 CB GLN A 79 0.143 2.690 -6.563 1.00 73.45 C ATOM 201 CG GLN A 79 -0.904 3.798 -6.511 1.00 3.41 C ATOM 202 CD GLN A 79 -0.339 5.142 -6.935 1.00 1.33 C ATOM 203 OE1 GLN A 79 0.850 5.412 -6.786 1.00 70.23 O ATOM 204 NE2 GLN A 79 -1.179 6.001 -7.451 1.00 41.51 N ATOM 0 H GLN A 79 -0.679 1.616 -4.291 1.00 64.40 H new ATOM 0 HA GLN A 79 -1.079 1.066 -7.135 1.00 51.35 H new ATOM 0 HB2 GLN A 79 0.911 2.904 -5.820 1.00 73.45 H new ATOM 0 HB3 GLN A 79 0.628 2.717 -7.539 1.00 73.45 H new ATOM 0 HG2 GLN A 79 -1.740 3.536 -7.160 1.00 3.41 H new ATOM 0 HG3 GLN A 79 -1.299 3.875 -5.498 1.00 3.41 H new ATOM 0 HE21 GLN A 79 -2.161 5.750 -7.563 1.00 41.51 H new ATOM 0 HE22 GLN A 79 -0.852 6.922 -7.742 1.00 41.51 H new ATOM 213 N SER A 80 0.451 -0.929 -6.653 1.00 1.32 N ATOM 214 CA SER A 80 1.434 -1.993 -6.685 1.00 50.43 C ATOM 215 C SER A 80 2.475 -1.713 -7.765 1.00 34.11 C ATOM 216 O SER A 80 3.657 -2.044 -7.617 1.00 42.52 O ATOM 217 CB SER A 80 0.731 -3.320 -6.944 1.00 54.44 C ATOM 218 OG SER A 80 -0.340 -3.503 -6.025 1.00 42.04 O ATOM 0 H SER A 80 -0.491 -1.225 -6.908 1.00 1.32 H new ATOM 0 HA SER A 80 1.947 -2.046 -5.725 1.00 50.43 H new ATOM 0 HB2 SER A 80 0.350 -3.344 -7.965 1.00 54.44 H new ATOM 0 HB3 SER A 80 1.443 -4.140 -6.850 1.00 54.44 H new ATOM 0 HG SER A 80 -0.783 -4.359 -6.205 1.00 42.04 H new ATOM 224 N ALA A 81 2.023 -1.062 -8.834 1.00 54.13 N ATOM 225 CA ALA A 81 2.882 -0.682 -9.934 1.00 54.15 C ATOM 226 C ALA A 81 3.931 0.303 -9.457 1.00 62.32 C ATOM 227 O ALA A 81 5.112 0.111 -9.690 1.00 2.12 O ATOM 228 CB ALA A 81 2.065 -0.073 -11.062 1.00 22.40 C ATOM 0 H ALA A 81 1.048 -0.786 -8.955 1.00 54.13 H new ATOM 0 HA ALA A 81 3.380 -1.575 -10.312 1.00 54.15 H new ATOM 0 HB1 ALA A 81 2.728 0.207 -11.881 1.00 22.40 H new ATOM 0 HB2 ALA A 81 1.336 -0.801 -11.418 1.00 22.40 H new ATOM 0 HB3 ALA A 81 1.545 0.813 -10.697 1.00 22.40 H new ATOM 234 N ALA A 82 3.488 1.321 -8.718 1.00 15.12 N ATOM 235 CA ALA A 82 4.378 2.369 -8.219 1.00 1.24 C ATOM 236 C ALA A 82 5.448 1.789 -7.307 1.00 73.34 C ATOM 237 O ALA A 82 6.603 2.186 -7.376 1.00 30.43 O ATOM 238 CB ALA A 82 3.591 3.449 -7.499 1.00 42.11 C ATOM 0 H ALA A 82 2.511 1.442 -8.451 1.00 15.12 H new ATOM 0 HA ALA A 82 4.874 2.822 -9.078 1.00 1.24 H new ATOM 0 HB1 ALA A 82 4.274 4.217 -7.137 1.00 42.11 H new ATOM 0 HB2 ALA A 82 2.874 3.896 -8.187 1.00 42.11 H new ATOM 0 HB3 ALA A 82 3.059 3.010 -6.655 1.00 42.11 H new ATOM 244 N ILE A 83 5.057 0.817 -6.491 1.00 65.33 N ATOM 245 CA ILE A 83 5.980 0.141 -5.583 1.00 4.34 C ATOM 246 C ILE A 83 7.072 -0.593 -6.383 1.00 41.45 C ATOM 247 O ILE A 83 8.261 -0.507 -6.057 1.00 14.22 O ATOM 248 CB ILE A 83 5.222 -0.848 -4.658 1.00 14.11 C ATOM 249 CG1 ILE A 83 4.176 -0.084 -3.842 1.00 30.05 C ATOM 250 CG2 ILE A 83 6.196 -1.581 -3.731 1.00 21.54 C ATOM 251 CD1 ILE A 83 3.264 -0.957 -3.010 1.00 54.41 C ATOM 0 H ILE A 83 4.097 0.476 -6.439 1.00 65.33 H new ATOM 0 HA ILE A 83 6.455 0.893 -4.953 1.00 4.34 H new ATOM 0 HB ILE A 83 4.721 -1.595 -5.274 1.00 14.11 H new ATOM 0 HG12 ILE A 83 4.689 0.615 -3.182 1.00 30.05 H new ATOM 0 HG13 ILE A 83 3.566 0.510 -4.523 1.00 30.05 H new ATOM 0 HG21 ILE A 83 5.642 -2.269 -3.092 1.00 21.54 H new ATOM 0 HG22 ILE A 83 6.916 -2.141 -4.329 1.00 21.54 H new ATOM 0 HG23 ILE A 83 6.724 -0.856 -3.112 1.00 21.54 H new ATOM 0 HD11 ILE A 83 2.557 -0.330 -2.467 1.00 54.41 H new ATOM 0 HD12 ILE A 83 2.718 -1.639 -3.662 1.00 54.41 H new ATOM 0 HD13 ILE A 83 3.859 -1.532 -2.300 1.00 54.41 H new ATOM 263 N ARG A 84 6.659 -1.267 -7.453 1.00 54.34 N ATOM 264 CA ARG A 84 7.587 -1.977 -8.341 1.00 1.01 C ATOM 265 C ARG A 84 8.539 -0.998 -9.008 1.00 35.42 C ATOM 266 O ARG A 84 9.748 -1.216 -9.044 1.00 44.01 O ATOM 267 CB ARG A 84 6.835 -2.728 -9.435 1.00 62.34 C ATOM 268 CG ARG A 84 5.988 -3.887 -8.970 1.00 42.13 C ATOM 269 CD ARG A 84 5.214 -4.501 -10.136 1.00 54.00 C ATOM 270 NE ARG A 84 6.084 -4.891 -11.264 1.00 22.25 N ATOM 271 CZ ARG A 84 5.788 -5.843 -12.170 1.00 11.40 C ATOM 272 NH1 ARG A 84 4.628 -6.512 -12.098 1.00 32.41 N ATOM 273 NH2 ARG A 84 6.639 -6.100 -13.161 1.00 35.04 N ATOM 0 H ARG A 84 5.680 -1.339 -7.731 1.00 54.34 H new ATOM 0 HA ARG A 84 8.143 -2.685 -7.727 1.00 1.01 H new ATOM 0 HB2 ARG A 84 6.193 -2.021 -9.960 1.00 62.34 H new ATOM 0 HB3 ARG A 84 7.560 -3.099 -10.159 1.00 62.34 H new ATOM 0 HG2 ARG A 84 6.623 -4.645 -8.511 1.00 42.13 H new ATOM 0 HG3 ARG A 84 5.291 -3.548 -8.204 1.00 42.13 H new ATOM 0 HD2 ARG A 84 4.671 -5.378 -9.783 1.00 54.00 H new ATOM 0 HD3 ARG A 84 4.470 -3.786 -10.488 1.00 54.00 H new ATOM 0 HE ARG A 84 6.974 -4.404 -11.364 1.00 22.25 H new ATOM 0 HH11 ARG A 84 3.963 -6.301 -11.354 1.00 32.41 H new ATOM 0 HH12 ARG A 84 4.411 -7.232 -12.788 1.00 32.41 H new ATOM 0 HH21 ARG A 84 7.512 -5.577 -13.232 1.00 35.04 H new ATOM 0 HH22 ARG A 84 6.418 -6.820 -13.849 1.00 35.04 H new ATOM 287 N GLU A 85 7.984 0.085 -9.507 1.00 31.15 N ATOM 288 CA GLU A 85 8.740 1.113 -10.209 1.00 73.40 C ATOM 289 C GLU A 85 9.738 1.779 -9.267 1.00 31.42 C ATOM 290 O GLU A 85 10.884 2.035 -9.638 1.00 2.30 O ATOM 291 CB GLU A 85 7.799 2.154 -10.810 1.00 24.41 C ATOM 292 CG GLU A 85 6.763 1.580 -11.776 1.00 41.11 C ATOM 293 CD GLU A 85 7.369 0.839 -12.939 1.00 71.12 C ATOM 294 OE1 GLU A 85 7.883 1.498 -13.871 1.00 51.24 O ATOM 295 OE2 GLU A 85 7.309 -0.411 -12.967 1.00 34.52 O ATOM 0 H GLU A 85 6.986 0.284 -9.439 1.00 31.15 H new ATOM 0 HA GLU A 85 9.293 0.639 -11.020 1.00 73.40 H new ATOM 0 HB2 GLU A 85 7.279 2.667 -10.001 1.00 24.41 H new ATOM 0 HB3 GLU A 85 8.392 2.903 -11.334 1.00 24.41 H new ATOM 0 HG2 GLU A 85 6.104 0.905 -11.230 1.00 41.11 H new ATOM 0 HG3 GLU A 85 6.144 2.392 -12.156 1.00 41.11 H new ATOM 302 N TRP A 86 9.285 2.049 -8.051 1.00 20.32 N ATOM 303 CA TRP A 86 10.114 2.590 -6.978 1.00 24.01 C ATOM 304 C TRP A 86 11.284 1.654 -6.728 1.00 33.52 C ATOM 305 O TRP A 86 12.442 2.072 -6.684 1.00 74.15 O ATOM 306 CB TRP A 86 9.250 2.730 -5.706 1.00 13.53 C ATOM 307 CG TRP A 86 9.996 3.050 -4.436 1.00 74.31 C ATOM 308 CD1 TRP A 86 10.311 4.280 -3.952 1.00 4.35 C ATOM 309 CD2 TRP A 86 10.488 2.104 -3.476 1.00 4.11 C ATOM 310 NE1 TRP A 86 10.980 4.160 -2.759 1.00 34.33 N ATOM 311 CE2 TRP A 86 11.099 2.832 -2.450 1.00 4.01 C ATOM 312 CE3 TRP A 86 10.480 0.714 -3.399 1.00 73.44 C ATOM 313 CZ2 TRP A 86 11.692 2.213 -1.363 1.00 60.51 C ATOM 314 CZ3 TRP A 86 11.068 0.109 -2.320 1.00 55.21 C ATOM 315 CH2 TRP A 86 11.670 0.857 -1.316 1.00 3.42 C ATOM 0 H TRP A 86 8.315 1.896 -7.776 1.00 20.32 H new ATOM 0 HA TRP A 86 10.504 3.569 -7.255 1.00 24.01 H new ATOM 0 HB2 TRP A 86 8.510 3.512 -5.877 1.00 13.53 H new ATOM 0 HB3 TRP A 86 8.702 1.799 -5.558 1.00 13.53 H new ATOM 0 HD1 TRP A 86 10.070 5.215 -4.435 1.00 4.35 H new ATOM 0 HE1 TRP A 86 11.331 4.934 -2.195 1.00 34.33 H new ATOM 0 HE3 TRP A 86 10.018 0.123 -4.176 1.00 73.44 H new ATOM 0 HZ2 TRP A 86 12.157 2.791 -0.578 1.00 60.51 H new ATOM 0 HZ3 TRP A 86 11.064 -0.969 -2.248 1.00 55.21 H new ATOM 0 HH2 TRP A 86 12.130 0.349 -0.481 1.00 3.42 H new ATOM 326 N ALA A 87 10.971 0.389 -6.612 1.00 33.42 N ATOM 327 CA ALA A 87 11.946 -0.643 -6.369 1.00 12.31 C ATOM 328 C ALA A 87 12.971 -0.690 -7.481 1.00 52.24 C ATOM 329 O ALA A 87 14.179 -0.648 -7.229 1.00 34.21 O ATOM 330 CB ALA A 87 11.240 -1.963 -6.228 1.00 2.41 C ATOM 0 H ALA A 87 10.015 0.041 -6.685 1.00 33.42 H new ATOM 0 HA ALA A 87 12.481 -0.423 -5.445 1.00 12.31 H new ATOM 0 HB1 ALA A 87 11.972 -2.749 -6.044 1.00 2.41 H new ATOM 0 HB2 ALA A 87 10.541 -1.915 -5.393 1.00 2.41 H new ATOM 0 HB3 ALA A 87 10.694 -2.183 -7.145 1.00 2.41 H new ATOM 336 N ARG A 88 12.495 -0.718 -8.697 1.00 63.44 N ATOM 337 CA ARG A 88 13.357 -0.758 -9.862 1.00 23.13 C ATOM 338 C ARG A 88 14.064 0.593 -10.087 1.00 21.32 C ATOM 339 O ARG A 88 15.030 0.675 -10.836 1.00 12.03 O ATOM 340 CB ARG A 88 12.553 -1.188 -11.099 1.00 30.20 C ATOM 341 CG ARG A 88 11.959 -2.607 -11.006 1.00 55.11 C ATOM 342 CD ARG A 88 12.897 -3.726 -11.510 1.00 11.53 C ATOM 343 NE ARG A 88 14.217 -3.805 -10.842 1.00 70.11 N ATOM 344 CZ ARG A 88 14.974 -4.925 -10.775 1.00 64.05 C ATOM 345 NH1 ARG A 88 14.460 -6.107 -11.108 1.00 60.31 N ATOM 346 NH2 ARG A 88 16.229 -4.859 -10.339 1.00 41.34 N ATOM 0 H ARG A 88 11.499 -0.714 -8.915 1.00 63.44 H new ATOM 0 HA ARG A 88 14.138 -1.498 -9.687 1.00 23.13 H new ATOM 0 HB2 ARG A 88 11.742 -0.477 -11.256 1.00 30.20 H new ATOM 0 HB3 ARG A 88 13.199 -1.134 -11.975 1.00 30.20 H new ATOM 0 HG2 ARG A 88 11.696 -2.810 -9.968 1.00 55.11 H new ATOM 0 HG3 ARG A 88 11.034 -2.639 -11.581 1.00 55.11 H new ATOM 0 HD2 ARG A 88 12.390 -4.683 -11.387 1.00 11.53 H new ATOM 0 HD3 ARG A 88 13.059 -3.586 -12.579 1.00 11.53 H new ATOM 0 HE ARG A 88 14.580 -2.959 -10.403 1.00 70.11 H new ATOM 0 HH11 ARG A 88 13.490 -6.173 -11.416 1.00 60.31 H new ATOM 0 HH12 ARG A 88 15.036 -6.947 -11.055 1.00 60.31 H new ATOM 0 HH21 ARG A 88 16.623 -3.963 -10.054 1.00 41.34 H new ATOM 0 HH22 ARG A 88 16.797 -5.705 -10.290 1.00 41.34 H new ATOM 360 N ARG A 89 13.589 1.650 -9.437 1.00 62.45 N ATOM 361 CA ARG A 89 14.241 2.951 -9.538 1.00 15.31 C ATOM 362 C ARG A 89 15.467 2.952 -8.638 1.00 55.43 C ATOM 363 O ARG A 89 16.556 3.358 -9.034 1.00 33.11 O ATOM 364 CB ARG A 89 13.284 4.061 -9.086 1.00 43.11 C ATOM 365 CG ARG A 89 13.851 5.463 -9.188 1.00 60.53 C ATOM 366 CD ARG A 89 12.912 6.480 -8.570 1.00 1.11 C ATOM 367 NE ARG A 89 13.404 7.846 -8.744 1.00 71.21 N ATOM 368 CZ ARG A 89 13.480 8.775 -7.784 1.00 3.45 C ATOM 369 NH1 ARG A 89 13.240 8.456 -6.517 1.00 71.52 N ATOM 370 NH2 ARG A 89 13.824 10.017 -8.098 1.00 42.03 N ATOM 0 H ARG A 89 12.762 1.633 -8.840 1.00 62.45 H new ATOM 0 HA ARG A 89 14.528 3.133 -10.574 1.00 15.31 H new ATOM 0 HB2 ARG A 89 12.376 4.006 -9.686 1.00 43.11 H new ATOM 0 HB3 ARG A 89 12.995 3.874 -8.052 1.00 43.11 H new ATOM 0 HG2 ARG A 89 14.818 5.505 -8.686 1.00 60.53 H new ATOM 0 HG3 ARG A 89 14.024 5.713 -10.235 1.00 60.53 H new ATOM 0 HD2 ARG A 89 11.926 6.388 -9.024 1.00 1.11 H new ATOM 0 HD3 ARG A 89 12.794 6.268 -7.507 1.00 1.11 H new ATOM 0 HE ARG A 89 13.716 8.114 -9.677 1.00 71.21 H new ATOM 0 HH11 ARG A 89 12.996 7.497 -6.270 1.00 71.52 H new ATOM 0 HH12 ARG A 89 13.300 9.170 -5.791 1.00 71.52 H new ATOM 0 HH21 ARG A 89 14.029 10.260 -9.067 1.00 42.03 H new ATOM 0 HH22 ARG A 89 13.883 10.729 -7.370 1.00 42.03 H new ATOM 384 N ASN A 90 15.261 2.453 -7.448 1.00 53.34 N ATOM 385 CA ASN A 90 16.274 2.412 -6.402 1.00 31.11 C ATOM 386 C ASN A 90 17.304 1.351 -6.660 1.00 14.05 C ATOM 387 O ASN A 90 18.512 1.604 -6.614 1.00 64.43 O ATOM 388 CB ASN A 90 15.586 2.141 -5.077 1.00 11.02 C ATOM 389 CG ASN A 90 14.784 3.311 -4.590 1.00 23.02 C ATOM 390 OD1 ASN A 90 15.149 4.459 -4.775 1.00 14.42 O ATOM 391 ND2 ASN A 90 13.667 3.035 -4.034 1.00 22.43 N ATOM 0 H ASN A 90 14.367 2.052 -7.163 1.00 53.34 H new ATOM 0 HA ASN A 90 16.792 3.371 -6.383 1.00 31.11 H new ATOM 0 HB2 ASN A 90 14.931 1.276 -5.183 1.00 11.02 H new ATOM 0 HB3 ASN A 90 16.336 1.884 -4.329 1.00 11.02 H new ATOM 0 HD21 ASN A 90 13.049 3.787 -3.729 1.00 22.43 H new ATOM 0 HD22 ASN A 90 13.393 2.062 -3.895 1.00 22.43 H new ATOM 398 N GLY A 91 16.838 0.171 -6.948 1.00 74.31 N ATOM 399 CA GLY A 91 17.730 -0.935 -7.158 1.00 43.31 C ATOM 400 C GLY A 91 17.363 -2.114 -6.292 1.00 33.31 C ATOM 401 O GLY A 91 18.236 -2.837 -5.810 1.00 50.42 O ATOM 0 H GLY A 91 15.847 -0.052 -7.043 1.00 74.31 H new ATOM 0 HA2 GLY A 91 17.704 -1.231 -8.207 1.00 43.31 H new ATOM 0 HA3 GLY A 91 18.752 -0.626 -6.939 1.00 43.31 H new ATOM 405 N HIS A 92 16.074 -2.286 -6.067 1.00 75.34 N ATOM 406 CA HIS A 92 15.575 -3.419 -5.334 1.00 70.42 C ATOM 407 C HIS A 92 15.135 -4.434 -6.365 1.00 23.40 C ATOM 408 O HIS A 92 14.574 -4.066 -7.416 1.00 72.32 O ATOM 409 CB HIS A 92 14.390 -3.053 -4.396 1.00 32.30 C ATOM 410 CG HIS A 92 14.676 -1.975 -3.375 1.00 14.32 C ATOM 411 ND1 HIS A 92 14.241 -0.692 -3.322 1.00 51.03 N flip ATOM 412 CD2 HIS A 92 15.497 -2.131 -2.278 1.00 14.21 C flip ATOM 413 CE1 HIS A 92 14.793 -0.058 -2.227 1.00 3.31 C flip ATOM 414 NE2 HIS A 92 15.536 -0.958 -1.628 1.00 35.54 N flip ATOM 0 H HIS A 92 15.351 -1.643 -6.389 1.00 75.34 H new ATOM 0 HA HIS A 92 16.357 -3.809 -4.683 1.00 70.42 H new ATOM 0 HB2 HIS A 92 13.549 -2.733 -5.011 1.00 32.30 H new ATOM 0 HB3 HIS A 92 14.075 -3.954 -3.869 1.00 32.30 H new ATOM 0 HD2 HIS A 92 16.015 -3.035 -1.993 1.00 14.21 H new ATOM 0 HE1 HIS A 92 14.644 0.968 -1.925 1.00 3.31 H new ATOM 0 HE2 HIS A 92 16.074 -0.788 -0.778 1.00 35.54 H new ATOM 422 N ASN A 93 15.387 -5.673 -6.100 1.00 0.14 N ATOM 423 CA ASN A 93 15.137 -6.722 -7.061 1.00 31.23 C ATOM 424 C ASN A 93 13.710 -7.196 -7.084 1.00 62.05 C ATOM 425 O ASN A 93 13.294 -8.019 -6.274 1.00 32.32 O ATOM 426 CB ASN A 93 16.104 -7.894 -6.888 1.00 43.15 C ATOM 427 CG ASN A 93 17.518 -7.561 -7.319 1.00 1.32 C ATOM 428 OD1 ASN A 93 17.891 -7.761 -8.469 1.00 52.53 O ATOM 429 ND2 ASN A 93 18.304 -7.044 -6.420 1.00 74.04 N ATOM 0 H ASN A 93 15.773 -5.998 -5.213 1.00 0.14 H new ATOM 0 HA ASN A 93 15.320 -6.268 -8.035 1.00 31.23 H new ATOM 0 HB2 ASN A 93 16.111 -8.201 -5.842 1.00 43.15 H new ATOM 0 HB3 ASN A 93 15.744 -8.744 -7.467 1.00 43.15 H new ATOM 0 HD21 ASN A 93 19.262 -6.792 -6.664 1.00 74.04 H new ATOM 0 HD22 ASN A 93 17.962 -6.890 -5.471 1.00 74.04 H new ATOM 436 N VAL A 94 12.955 -6.619 -7.977 1.00 32.22 N ATOM 437 CA VAL A 94 11.613 -7.046 -8.243 1.00 62.22 C ATOM 438 C VAL A 94 11.577 -7.542 -9.667 1.00 71.41 C ATOM 439 O VAL A 94 11.843 -6.772 -10.608 1.00 51.32 O ATOM 440 CB VAL A 94 10.575 -5.906 -8.052 1.00 23.42 C ATOM 441 CG1 VAL A 94 9.162 -6.391 -8.369 1.00 53.11 C ATOM 442 CG2 VAL A 94 10.633 -5.369 -6.636 1.00 20.43 C ATOM 0 H VAL A 94 13.260 -5.830 -8.547 1.00 32.22 H new ATOM 0 HA VAL A 94 11.341 -7.829 -7.535 1.00 62.22 H new ATOM 0 HB VAL A 94 10.827 -5.104 -8.746 1.00 23.42 H new ATOM 0 HG11 VAL A 94 8.456 -5.573 -8.227 1.00 53.11 H new ATOM 0 HG12 VAL A 94 9.118 -6.733 -9.403 1.00 53.11 H new ATOM 0 HG13 VAL A 94 8.902 -7.214 -7.704 1.00 53.11 H new ATOM 0 HG21 VAL A 94 9.900 -4.571 -6.519 1.00 20.43 H new ATOM 0 HG22 VAL A 94 10.411 -6.172 -5.933 1.00 20.43 H new ATOM 0 HG23 VAL A 94 11.630 -4.977 -6.436 1.00 20.43 H new ATOM 452 N SER A 95 11.323 -8.814 -9.823 1.00 15.31 N ATOM 453 CA SER A 95 11.286 -9.443 -11.116 1.00 4.41 C ATOM 454 C SER A 95 10.225 -8.804 -12.028 1.00 55.14 C ATOM 455 O SER A 95 9.171 -8.346 -11.558 1.00 25.21 O ATOM 456 CB SER A 95 11.034 -10.929 -10.923 1.00 54.34 C ATOM 457 OG SER A 95 12.013 -11.465 -10.038 1.00 11.32 O ATOM 0 H SER A 95 11.134 -9.449 -9.048 1.00 15.31 H new ATOM 0 HA SER A 95 12.244 -9.299 -11.616 1.00 4.41 H new ATOM 0 HB2 SER A 95 10.035 -11.090 -10.518 1.00 54.34 H new ATOM 0 HB3 SER A 95 11.075 -11.444 -11.883 1.00 54.34 H new ATOM 0 HG SER A 95 11.850 -12.423 -9.912 1.00 11.32 H new ATOM 463 N THR A 96 10.526 -8.766 -13.317 1.00 70.21 N ATOM 464 CA THR A 96 9.661 -8.197 -14.325 1.00 0.21 C ATOM 465 C THR A 96 8.332 -8.954 -14.374 1.00 44.34 C ATOM 466 O THR A 96 7.258 -8.376 -14.642 1.00 32.21 O ATOM 467 CB THR A 96 10.382 -8.276 -15.672 1.00 75.14 C ATOM 468 OG1 THR A 96 10.932 -9.598 -15.808 1.00 20.11 O ATOM 469 CG2 THR A 96 11.520 -7.265 -15.725 1.00 74.32 C ATOM 0 H THR A 96 11.397 -9.139 -13.694 1.00 70.21 H new ATOM 0 HA THR A 96 9.438 -7.157 -14.087 1.00 0.21 H new ATOM 0 HB THR A 96 9.678 -8.058 -16.475 1.00 75.14 H new ATOM 0 HG1 THR A 96 11.398 -9.672 -16.667 1.00 20.11 H new ATOM 0 HG21 THR A 96 12.023 -7.334 -16.690 1.00 74.32 H new ATOM 0 HG22 THR A 96 11.120 -6.259 -15.595 1.00 74.32 H new ATOM 0 HG23 THR A 96 12.233 -7.477 -14.928 1.00 74.32 H new ATOM 477 N ARG A 97 8.423 -10.239 -14.120 1.00 75.20 N ATOM 478 CA ARG A 97 7.296 -11.114 -13.998 1.00 33.32 C ATOM 479 C ARG A 97 7.556 -11.967 -12.781 1.00 51.33 C ATOM 480 O ARG A 97 8.645 -12.525 -12.647 1.00 63.13 O ATOM 481 CB ARG A 97 7.162 -12.006 -15.230 1.00 75.23 C ATOM 482 CG ARG A 97 7.042 -11.251 -16.531 1.00 14.11 C ATOM 483 CD ARG A 97 6.947 -12.189 -17.704 1.00 15.30 C ATOM 484 NE ARG A 97 7.006 -11.463 -18.970 1.00 41.25 N ATOM 485 CZ ARG A 97 7.428 -11.986 -20.119 1.00 74.31 C ATOM 486 NH1 ARG A 97 7.760 -13.260 -20.188 1.00 62.52 N ATOM 487 NH2 ARG A 97 7.522 -11.226 -21.201 1.00 3.55 N ATOM 0 H ARG A 97 9.317 -10.713 -13.989 1.00 75.20 H new ATOM 0 HA ARG A 97 6.372 -10.543 -13.907 1.00 33.32 H new ATOM 0 HB2 ARG A 97 8.029 -12.664 -15.284 1.00 75.23 H new ATOM 0 HB3 ARG A 97 6.285 -12.642 -15.110 1.00 75.23 H new ATOM 0 HG2 ARG A 97 6.160 -10.612 -16.502 1.00 14.11 H new ATOM 0 HG3 ARG A 97 7.905 -10.597 -16.655 1.00 14.11 H new ATOM 0 HD2 ARG A 97 7.760 -12.914 -17.660 1.00 15.30 H new ATOM 0 HD3 ARG A 97 6.015 -12.752 -17.648 1.00 15.30 H new ATOM 0 HE ARG A 97 6.703 -10.489 -18.974 1.00 41.25 H new ATOM 0 HH11 ARG A 97 7.694 -13.850 -19.358 1.00 62.52 H new ATOM 0 HH12 ARG A 97 8.083 -13.656 -21.071 1.00 62.52 H new ATOM 0 HH21 ARG A 97 7.271 -10.239 -21.154 1.00 3.55 H new ATOM 0 HH22 ARG A 97 7.846 -11.629 -22.081 1.00 3.55 H new ATOM 501 N GLY A 98 6.618 -12.032 -11.889 1.00 44.41 N ATOM 502 CA GLY A 98 6.810 -12.791 -10.685 1.00 55.55 C ATOM 503 C GLY A 98 5.956 -12.258 -9.578 1.00 44.33 C ATOM 504 O GLY A 98 4.812 -11.851 -9.822 1.00 13.12 O ATOM 0 H GLY A 98 5.712 -11.571 -11.968 1.00 44.41 H new ATOM 0 HA2 GLY A 98 6.566 -13.838 -10.867 1.00 55.55 H new ATOM 0 HA3 GLY A 98 7.859 -12.755 -10.391 1.00 55.55 H new ATOM 508 N ARG A 99 6.495 -12.210 -8.391 1.00 22.04 N ATOM 509 CA ARG A 99 5.748 -11.760 -7.246 1.00 71.30 C ATOM 510 C ARG A 99 6.395 -10.518 -6.666 1.00 42.45 C ATOM 511 O ARG A 99 7.626 -10.443 -6.567 1.00 55.54 O ATOM 512 CB ARG A 99 5.727 -12.852 -6.178 1.00 10.54 C ATOM 513 CG ARG A 99 4.858 -12.531 -4.980 1.00 31.11 C ATOM 514 CD ARG A 99 5.106 -13.501 -3.849 1.00 34.11 C ATOM 515 NE ARG A 99 4.175 -13.281 -2.743 1.00 61.41 N ATOM 516 CZ ARG A 99 4.507 -13.129 -1.460 1.00 44.23 C ATOM 517 NH1 ARG A 99 5.784 -13.089 -1.098 1.00 63.13 N ATOM 518 NH2 ARG A 99 3.557 -12.992 -0.548 1.00 71.04 N ATOM 0 H ARG A 99 7.458 -12.479 -8.189 1.00 22.04 H new ATOM 0 HA ARG A 99 4.729 -11.532 -7.559 1.00 71.30 H new ATOM 0 HB2 ARG A 99 5.376 -13.780 -6.630 1.00 10.54 H new ATOM 0 HB3 ARG A 99 6.747 -13.030 -5.836 1.00 10.54 H new ATOM 0 HG2 ARG A 99 5.061 -11.515 -4.642 1.00 31.11 H new ATOM 0 HG3 ARG A 99 3.808 -12.567 -5.269 1.00 31.11 H new ATOM 0 HD2 ARG A 99 5.004 -14.523 -4.215 1.00 34.11 H new ATOM 0 HD3 ARG A 99 6.130 -13.392 -3.492 1.00 34.11 H new ATOM 0 HE ARG A 99 3.182 -13.240 -2.973 1.00 61.41 H new ATOM 0 HH11 ARG A 99 6.517 -13.175 -1.802 1.00 63.13 H new ATOM 0 HH12 ARG A 99 6.032 -12.973 -0.116 1.00 63.13 H new ATOM 0 HH21 ARG A 99 2.576 -13.003 -0.828 1.00 71.04 H new ATOM 0 HH22 ARG A 99 3.806 -12.876 0.434 1.00 71.04 H new ATOM 532 N ILE A 100 5.583 -9.568 -6.279 1.00 22.21 N ATOM 533 CA ILE A 100 6.060 -8.370 -5.637 1.00 71.41 C ATOM 534 C ILE A 100 6.467 -8.730 -4.208 1.00 71.10 C ATOM 535 O ILE A 100 5.653 -9.259 -3.449 1.00 41.13 O ATOM 536 CB ILE A 100 4.953 -7.281 -5.585 1.00 31.12 C ATOM 537 CG1 ILE A 100 4.450 -6.966 -6.999 1.00 15.14 C ATOM 538 CG2 ILE A 100 5.482 -6.009 -4.904 1.00 52.15 C ATOM 539 CD1 ILE A 100 3.298 -5.984 -7.039 1.00 31.14 C ATOM 0 H ILE A 100 4.571 -9.603 -6.400 1.00 22.21 H new ATOM 0 HA ILE A 100 6.903 -7.973 -6.203 1.00 71.41 H new ATOM 0 HB ILE A 100 4.118 -7.662 -4.998 1.00 31.12 H new ATOM 0 HG12 ILE A 100 5.276 -6.565 -7.586 1.00 15.14 H new ATOM 0 HG13 ILE A 100 4.139 -7.894 -7.478 1.00 15.14 H new ATOM 0 HG21 ILE A 100 4.694 -5.257 -4.876 1.00 52.15 H new ATOM 0 HG22 ILE A 100 5.795 -6.244 -3.887 1.00 52.15 H new ATOM 0 HG23 ILE A 100 6.333 -5.623 -5.465 1.00 52.15 H new ATOM 0 HD11 ILE A 100 3.001 -5.814 -8.074 1.00 31.14 H new ATOM 0 HD12 ILE A 100 2.454 -6.390 -6.481 1.00 31.14 H new ATOM 0 HD13 ILE A 100 3.609 -5.040 -6.591 1.00 31.14 H new ATOM 551 N PRO A 101 7.738 -8.522 -3.840 1.00 20.31 N ATOM 552 CA PRO A 101 8.208 -8.800 -2.502 1.00 53.30 C ATOM 553 C PRO A 101 7.511 -7.927 -1.474 1.00 43.13 C ATOM 554 O PRO A 101 7.514 -6.683 -1.571 1.00 42.43 O ATOM 555 CB PRO A 101 9.705 -8.487 -2.553 1.00 4.34 C ATOM 556 CG PRO A 101 10.047 -8.484 -3.998 1.00 54.43 C ATOM 557 CD PRO A 101 8.817 -8.016 -4.701 1.00 64.11 C ATOM 0 HA PRO A 101 8.003 -9.828 -2.204 1.00 53.30 H new ATOM 0 HB2 PRO A 101 9.923 -7.523 -2.094 1.00 4.34 H new ATOM 0 HB3 PRO A 101 10.284 -9.236 -2.012 1.00 4.34 H new ATOM 0 HG2 PRO A 101 10.889 -7.822 -4.200 1.00 54.43 H new ATOM 0 HG3 PRO A 101 10.336 -9.480 -4.334 1.00 54.43 H new ATOM 0 HD2 PRO A 101 8.789 -6.930 -4.788 1.00 64.11 H new ATOM 0 HD3 PRO A 101 8.751 -8.419 -5.712 1.00 64.11 H new ATOM 565 N ALA A 102 6.931 -8.577 -0.486 1.00 40.04 N ATOM 566 CA ALA A 102 6.246 -7.904 0.595 1.00 72.51 C ATOM 567 C ALA A 102 7.243 -7.077 1.359 1.00 55.04 C ATOM 568 O ALA A 102 6.934 -5.995 1.828 1.00 11.43 O ATOM 569 CB ALA A 102 5.579 -8.917 1.512 1.00 34.42 C ATOM 0 H ALA A 102 6.922 -9.594 -0.411 1.00 40.04 H new ATOM 0 HA ALA A 102 5.469 -7.256 0.190 1.00 72.51 H new ATOM 0 HB1 ALA A 102 5.068 -8.395 2.321 1.00 34.42 H new ATOM 0 HB2 ALA A 102 4.856 -9.502 0.943 1.00 34.42 H new ATOM 0 HB3 ALA A 102 6.335 -9.582 1.930 1.00 34.42 H new ATOM 575 N ASP A 103 8.466 -7.579 1.413 1.00 21.11 N ATOM 576 CA ASP A 103 9.575 -6.896 2.055 1.00 71.34 C ATOM 577 C ASP A 103 9.880 -5.600 1.321 1.00 4.04 C ATOM 578 O ASP A 103 10.195 -4.596 1.933 1.00 53.21 O ATOM 579 CB ASP A 103 10.803 -7.784 2.077 1.00 63.24 C ATOM 580 CG ASP A 103 11.953 -7.175 2.836 1.00 14.42 C ATOM 581 OD1 ASP A 103 11.945 -7.234 4.083 1.00 63.43 O ATOM 582 OD2 ASP A 103 12.907 -6.681 2.206 1.00 1.11 O ATOM 0 H ASP A 103 8.718 -8.481 1.008 1.00 21.11 H new ATOM 0 HA ASP A 103 9.296 -6.666 3.083 1.00 71.34 H new ATOM 0 HB2 ASP A 103 10.544 -8.742 2.527 1.00 63.24 H new ATOM 0 HB3 ASP A 103 11.117 -7.987 1.053 1.00 63.24 H new ATOM 587 N VAL A 104 9.733 -5.627 -0.003 1.00 43.32 N ATOM 588 CA VAL A 104 9.895 -4.427 -0.820 1.00 44.35 C ATOM 589 C VAL A 104 8.757 -3.452 -0.534 1.00 73.15 C ATOM 590 O VAL A 104 8.961 -2.248 -0.487 1.00 2.01 O ATOM 591 CB VAL A 104 9.987 -4.755 -2.348 1.00 51.42 C ATOM 592 CG1 VAL A 104 9.716 -3.526 -3.210 1.00 44.41 C ATOM 593 CG2 VAL A 104 11.372 -5.291 -2.671 1.00 45.23 C ATOM 0 H VAL A 104 9.502 -6.468 -0.532 1.00 43.32 H new ATOM 0 HA VAL A 104 10.842 -3.962 -0.548 1.00 44.35 H new ATOM 0 HB VAL A 104 9.226 -5.502 -2.572 1.00 51.42 H new ATOM 0 HG11 VAL A 104 9.790 -3.797 -4.263 1.00 44.41 H new ATOM 0 HG12 VAL A 104 8.715 -3.149 -3.001 1.00 44.41 H new ATOM 0 HG13 VAL A 104 10.450 -2.753 -2.982 1.00 44.41 H new ATOM 0 HG21 VAL A 104 11.435 -5.519 -3.735 1.00 45.23 H new ATOM 0 HG22 VAL A 104 12.121 -4.541 -2.416 1.00 45.23 H new ATOM 0 HG23 VAL A 104 11.555 -6.198 -2.094 1.00 45.23 H new ATOM 603 N ILE A 105 7.572 -3.985 -0.326 1.00 20.01 N ATOM 604 CA ILE A 105 6.429 -3.162 0.049 1.00 33.11 C ATOM 605 C ILE A 105 6.693 -2.497 1.420 1.00 62.01 C ATOM 606 O ILE A 105 6.484 -1.288 1.591 1.00 23.30 O ATOM 607 CB ILE A 105 5.119 -3.992 0.073 1.00 31.34 C ATOM 608 CG1 ILE A 105 4.878 -4.608 -1.316 1.00 65.32 C ATOM 609 CG2 ILE A 105 3.930 -3.124 0.497 1.00 53.33 C ATOM 610 CD1 ILE A 105 3.667 -5.517 -1.400 1.00 63.45 C ATOM 0 H ILE A 105 7.369 -4.981 -0.408 1.00 20.01 H new ATOM 0 HA ILE A 105 6.301 -2.382 -0.702 1.00 33.11 H new ATOM 0 HB ILE A 105 5.220 -4.793 0.806 1.00 31.34 H new ATOM 0 HG12 ILE A 105 4.763 -3.803 -2.041 1.00 65.32 H new ATOM 0 HG13 ILE A 105 5.763 -5.175 -1.607 1.00 65.32 H new ATOM 0 HG21 ILE A 105 3.023 -3.729 0.506 1.00 53.33 H new ATOM 0 HG22 ILE A 105 4.109 -2.724 1.495 1.00 53.33 H new ATOM 0 HG23 ILE A 105 3.810 -2.301 -0.208 1.00 53.33 H new ATOM 0 HD11 ILE A 105 3.574 -5.906 -2.414 1.00 63.45 H new ATOM 0 HD12 ILE A 105 3.785 -6.346 -0.702 1.00 63.45 H new ATOM 0 HD13 ILE A 105 2.770 -4.953 -1.144 1.00 63.45 H new ATOM 622 N ASP A 106 7.209 -3.278 2.362 1.00 74.30 N ATOM 623 CA ASP A 106 7.585 -2.761 3.691 1.00 62.41 C ATOM 624 C ASP A 106 8.662 -1.714 3.541 1.00 33.43 C ATOM 625 O ASP A 106 8.631 -0.666 4.200 1.00 0.12 O ATOM 626 CB ASP A 106 8.086 -3.880 4.638 1.00 5.50 C ATOM 627 CG ASP A 106 6.995 -4.770 5.188 1.00 51.42 C ATOM 628 OD1 ASP A 106 6.343 -4.390 6.188 1.00 11.03 O ATOM 629 OD2 ASP A 106 6.771 -5.868 4.652 1.00 62.43 O ATOM 0 H ASP A 106 7.380 -4.276 2.238 1.00 74.30 H new ATOM 0 HA ASP A 106 6.690 -2.327 4.137 1.00 62.41 H new ATOM 0 HB2 ASP A 106 8.806 -4.498 4.101 1.00 5.50 H new ATOM 0 HB3 ASP A 106 8.619 -3.422 5.471 1.00 5.50 H new ATOM 634 N ALA A 107 9.607 -1.997 2.665 1.00 43.43 N ATOM 635 CA ALA A 107 10.677 -1.085 2.348 1.00 35.24 C ATOM 636 C ALA A 107 10.109 0.216 1.797 1.00 44.42 C ATOM 637 O ALA A 107 10.454 1.264 2.257 1.00 73.45 O ATOM 638 CB ALA A 107 11.636 -1.724 1.362 1.00 72.30 C ATOM 0 H ALA A 107 9.649 -2.877 2.151 1.00 43.43 H new ATOM 0 HA ALA A 107 11.232 -0.856 3.258 1.00 35.24 H new ATOM 0 HB1 ALA A 107 12.440 -1.025 1.131 1.00 72.30 H new ATOM 0 HB2 ALA A 107 12.057 -2.629 1.799 1.00 72.30 H new ATOM 0 HB3 ALA A 107 11.101 -1.978 0.447 1.00 72.30 H new ATOM 644 N TYR A 108 9.188 0.111 0.857 1.00 44.44 N ATOM 645 CA TYR A 108 8.516 1.266 0.239 1.00 32.05 C ATOM 646 C TYR A 108 7.821 2.116 1.302 1.00 45.42 C ATOM 647 O TYR A 108 7.843 3.348 1.255 1.00 23.14 O ATOM 648 CB TYR A 108 7.493 0.760 -0.806 1.00 33.34 C ATOM 649 CG TYR A 108 6.675 1.835 -1.513 1.00 40.22 C ATOM 650 CD1 TYR A 108 5.421 2.220 -1.046 1.00 34.21 C ATOM 651 CD2 TYR A 108 7.157 2.449 -2.650 1.00 2.22 C ATOM 652 CE1 TYR A 108 4.684 3.193 -1.702 1.00 60.23 C ATOM 653 CE2 TYR A 108 6.431 3.420 -3.310 1.00 54.22 C ATOM 654 CZ TYR A 108 5.199 3.789 -2.838 1.00 2.22 C ATOM 655 OH TYR A 108 4.482 4.765 -3.498 1.00 61.44 O ATOM 0 H TYR A 108 8.873 -0.786 0.488 1.00 44.44 H new ATOM 0 HA TYR A 108 9.259 1.891 -0.257 1.00 32.05 H new ATOM 0 HB2 TYR A 108 8.029 0.184 -1.560 1.00 33.34 H new ATOM 0 HB3 TYR A 108 6.805 0.075 -0.310 1.00 33.34 H new ATOM 0 HD1 TYR A 108 5.017 1.754 -0.160 1.00 34.21 H new ATOM 0 HD2 TYR A 108 8.126 2.163 -3.033 1.00 2.22 H new ATOM 0 HE1 TYR A 108 3.713 3.484 -1.328 1.00 60.23 H new ATOM 0 HE2 TYR A 108 6.833 3.888 -4.196 1.00 54.22 H new ATOM 0 HH TYR A 108 4.992 5.077 -4.275 1.00 61.44 H new ATOM 665 N HIS A 109 7.233 1.452 2.261 1.00 20.14 N ATOM 666 CA HIS A 109 6.522 2.124 3.322 1.00 31.42 C ATOM 667 C HIS A 109 7.442 2.643 4.449 1.00 35.12 C ATOM 668 O HIS A 109 7.035 3.491 5.252 1.00 15.10 O ATOM 669 CB HIS A 109 5.384 1.242 3.861 1.00 43.22 C ATOM 670 CG HIS A 109 4.185 1.173 2.937 1.00 32.04 C ATOM 671 ND1 HIS A 109 3.935 0.361 1.881 1.00 54.42 N flip ATOM 672 CD2 HIS A 109 3.083 1.998 3.038 1.00 74.02 C flip ATOM 673 CE1 HIS A 109 2.693 0.677 1.331 1.00 62.41 C flip ATOM 674 NE2 HIS A 109 2.225 1.673 2.068 1.00 74.42 N flip ATOM 0 H HIS A 109 7.232 0.434 2.331 1.00 20.14 H new ATOM 0 HA HIS A 109 6.079 3.018 2.883 1.00 31.42 H new ATOM 0 HB2 HIS A 109 5.764 0.234 4.027 1.00 43.22 H new ATOM 0 HB3 HIS A 109 5.065 1.626 4.830 1.00 43.22 H new ATOM 0 HD1 HIS A 109 4.560 -0.370 1.540 1.00 54.42 H new ATOM 0 HD2 HIS A 109 2.939 2.774 3.776 1.00 74.02 H new ATOM 0 HE1 HIS A 109 2.214 0.209 0.484 1.00 62.41 H new ATOM 682 N ALA A 110 8.650 2.127 4.531 1.00 63.55 N ATOM 683 CA ALA A 110 9.610 2.598 5.541 1.00 62.21 C ATOM 684 C ALA A 110 10.620 3.608 4.977 1.00 20.43 C ATOM 685 O ALA A 110 11.039 4.546 5.672 1.00 72.52 O ATOM 686 CB ALA A 110 10.352 1.423 6.154 1.00 54.52 C ATOM 0 H ALA A 110 9.001 1.387 3.922 1.00 63.55 H new ATOM 0 HA ALA A 110 9.029 3.112 6.307 1.00 62.21 H new ATOM 0 HB1 ALA A 110 11.059 1.788 6.899 1.00 54.52 H new ATOM 0 HB2 ALA A 110 9.638 0.750 6.629 1.00 54.52 H new ATOM 0 HB3 ALA A 110 10.892 0.887 5.374 1.00 54.52 H new ATOM 692 N ALA A 111 11.001 3.419 3.745 1.00 63.32 N ATOM 693 CA ALA A 111 12.032 4.206 3.103 1.00 62.43 C ATOM 694 C ALA A 111 11.575 5.595 2.737 1.00 35.31 C ATOM 695 O ALA A 111 10.377 5.885 2.647 1.00 70.33 O ATOM 696 CB ALA A 111 12.552 3.505 1.877 1.00 4.24 C ATOM 0 H ALA A 111 10.600 2.701 3.142 1.00 63.32 H new ATOM 0 HA ALA A 111 12.832 4.311 3.836 1.00 62.43 H new ATOM 0 HB1 ALA A 111 13.326 4.114 1.410 1.00 4.24 H new ATOM 0 HB2 ALA A 111 12.972 2.540 2.160 1.00 4.24 H new ATOM 0 HB3 ALA A 111 11.735 3.353 1.171 1.00 4.24 H new ATOM 702 N ASP A 112 12.537 6.443 2.581 1.00 3.23 N ATOM 703 CA ASP A 112 12.335 7.808 2.199 1.00 44.14 C ATOM 704 C ASP A 112 12.392 7.877 0.692 1.00 4.44 C ATOM 705 O ASP A 112 13.490 7.735 0.123 1.00 70.41 O ATOM 706 CB ASP A 112 13.432 8.674 2.820 1.00 4.45 C ATOM 707 CG ASP A 112 13.278 10.149 2.547 1.00 41.24 C ATOM 708 OD1 ASP A 112 12.556 10.816 3.304 1.00 12.13 O ATOM 709 OD2 ASP A 112 13.929 10.681 1.617 1.00 42.44 O ATOM 710 OXT ASP A 112 11.346 8.029 0.051 1.00 38.20 O ATOM 0 H ASP A 112 13.518 6.201 2.720 1.00 3.23 H new ATOM 0 HA ASP A 112 11.370 8.175 2.549 1.00 44.14 H new ATOM 0 HB2 ASP A 112 13.440 8.514 3.898 1.00 4.45 H new ATOM 0 HB3 ASP A 112 14.399 8.344 2.441 1.00 4.45 H new TER 715 ASP A 112