USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=7 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 164:sc= -0.0817 (180deg=-0.446) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 80 SER OG : rot -111:sc= 1.36 USER MOD Single : A 90 ASN : amide:sc= 1.08 K(o=1.1,f=-0.023) USER MOD Single : A 92 HIS : no HD1:sc= -0.0426 X(o=-0.043,f=-0.39) 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 -102:sc= 0.135 USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -1.17 K(o=-1.2,f=0.33) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 7.475 -18.453 -14.979 1.00 11.00 N ATOM 2 CA MET A 65 6.139 -17.874 -14.765 1.00 43.05 C ATOM 3 C MET A 65 5.446 -17.546 -16.095 1.00 2.44 C ATOM 4 O MET A 65 4.404 -16.885 -16.113 1.00 42.04 O ATOM 5 CB MET A 65 6.175 -16.626 -13.840 1.00 4.25 C ATOM 6 CG MET A 65 6.949 -15.427 -14.382 1.00 63.25 C ATOM 7 SD MET A 65 6.875 -13.975 -13.292 1.00 0.23 S ATOM 8 CE MET A 65 7.663 -14.612 -11.806 1.00 51.23 C ATOM 0 HA MET A 65 5.552 -18.638 -14.255 1.00 43.05 H new ATOM 0 HB2 MET A 65 5.150 -16.314 -13.640 1.00 4.25 H new ATOM 0 HB3 MET A 65 6.612 -16.916 -12.885 1.00 4.25 H new ATOM 0 HG2 MET A 65 7.991 -15.711 -14.528 1.00 63.25 H new ATOM 0 HG3 MET A 65 6.552 -15.159 -15.361 1.00 63.25 H new ATOM 0 HE1 MET A 65 7.947 -13.781 -11.160 1.00 51.23 H new ATOM 0 HE2 MET A 65 6.967 -15.262 -11.275 1.00 51.23 H new ATOM 0 HE3 MET A 65 8.552 -15.179 -12.080 1.00 51.23 H new ATOM 18 N SER A 66 6.009 -18.013 -17.198 1.00 33.12 N ATOM 19 CA SER A 66 5.413 -17.815 -18.493 1.00 12.45 C ATOM 20 C SER A 66 4.605 -19.067 -18.856 1.00 41.04 C ATOM 21 O SER A 66 5.021 -20.196 -18.537 1.00 12.43 O ATOM 22 CB SER A 66 6.510 -17.564 -19.537 1.00 25.12 C ATOM 23 OG SER A 66 7.345 -16.466 -19.153 1.00 74.44 O ATOM 0 H SER A 66 6.885 -18.535 -17.213 1.00 33.12 H new ATOM 0 HA SER A 66 4.753 -16.948 -18.474 1.00 12.45 H new ATOM 0 HB2 SER A 66 7.116 -18.462 -19.655 1.00 25.12 H new ATOM 0 HB3 SER A 66 6.054 -17.357 -20.505 1.00 25.12 H new ATOM 0 HG SER A 66 8.037 -16.327 -19.833 1.00 74.44 H new ATOM 29 N GLY A 67 3.472 -18.882 -19.475 1.00 52.30 N ATOM 30 CA GLY A 67 2.653 -19.995 -19.856 1.00 64.21 C ATOM 31 C GLY A 67 1.981 -19.744 -21.174 1.00 32.24 C ATOM 32 O GLY A 67 2.133 -18.663 -21.757 1.00 41.32 O ATOM 0 H GLY A 67 3.096 -17.968 -19.726 1.00 52.30 H new ATOM 0 HA2 GLY A 67 3.264 -20.895 -19.921 1.00 64.21 H new ATOM 0 HA3 GLY A 67 1.900 -20.176 -19.089 1.00 64.21 H new ATOM 36 N SER A 68 1.245 -20.706 -21.651 1.00 53.30 N ATOM 37 CA SER A 68 0.538 -20.555 -22.888 1.00 30.53 C ATOM 38 C SER A 68 -0.832 -19.951 -22.617 1.00 43.43 C ATOM 39 O SER A 68 -1.815 -20.661 -22.382 1.00 62.03 O ATOM 40 CB SER A 68 0.422 -21.898 -23.602 1.00 63.43 C ATOM 41 OG SER A 68 1.708 -22.471 -23.776 1.00 33.22 O ATOM 0 H SER A 68 1.119 -21.611 -21.197 1.00 53.30 H new ATOM 0 HA SER A 68 1.090 -19.882 -23.544 1.00 30.53 H new ATOM 0 HB2 SER A 68 -0.210 -22.572 -23.024 1.00 63.43 H new ATOM 0 HB3 SER A 68 -0.059 -21.763 -24.571 1.00 63.43 H new ATOM 0 HG SER A 68 1.623 -23.333 -24.234 1.00 33.22 H new ATOM 47 N GLY A 69 -0.865 -18.650 -22.558 1.00 71.12 N ATOM 48 CA GLY A 69 -2.072 -17.952 -22.308 1.00 35.24 C ATOM 49 C GLY A 69 -1.792 -16.502 -22.130 1.00 15.11 C ATOM 50 O GLY A 69 -0.622 -16.096 -22.085 1.00 30.22 O ATOM 0 H GLY A 69 -0.049 -18.052 -22.684 1.00 71.12 H new ATOM 0 HA2 GLY A 69 -2.765 -18.098 -23.137 1.00 35.24 H new ATOM 0 HA3 GLY A 69 -2.554 -18.350 -21.415 1.00 35.24 H new ATOM 54 N ARG A 70 -2.814 -15.712 -22.019 1.00 42.50 N ATOM 55 CA ARG A 70 -2.630 -14.298 -21.866 1.00 54.25 C ATOM 56 C ARG A 70 -2.882 -13.896 -20.446 1.00 24.12 C ATOM 57 O ARG A 70 -4.024 -13.675 -20.049 1.00 43.51 O ATOM 58 CB ARG A 70 -3.527 -13.510 -22.808 1.00 40.24 C ATOM 59 CG ARG A 70 -3.297 -13.837 -24.259 1.00 25.31 C ATOM 60 CD ARG A 70 -4.149 -12.985 -25.169 1.00 20.51 C ATOM 61 NE ARG A 70 -3.971 -13.380 -26.561 1.00 70.34 N ATOM 62 CZ ARG A 70 -3.081 -12.845 -27.407 1.00 1.41 C ATOM 63 NH1 ARG A 70 -2.267 -11.856 -27.006 1.00 13.23 N ATOM 64 NH2 ARG A 70 -2.999 -13.308 -28.645 1.00 53.35 N ATOM 0 H ARG A 70 -3.786 -16.020 -22.031 1.00 42.50 H new ATOM 0 HA ARG A 70 -1.597 -14.066 -22.125 1.00 54.25 H new ATOM 0 HB2 ARG A 70 -4.569 -13.709 -22.558 1.00 40.24 H new ATOM 0 HB3 ARG A 70 -3.360 -12.444 -22.652 1.00 40.24 H new ATOM 0 HG2 ARG A 70 -2.245 -13.689 -24.502 1.00 25.31 H new ATOM 0 HG3 ARG A 70 -3.519 -14.890 -24.434 1.00 25.31 H new ATOM 0 HD2 ARG A 70 -5.198 -13.082 -24.890 1.00 20.51 H new ATOM 0 HD3 ARG A 70 -3.883 -11.935 -25.047 1.00 20.51 H new ATOM 0 HE ARG A 70 -4.572 -14.123 -26.919 1.00 70.34 H new ATOM 0 HH11 ARG A 70 -2.323 -11.506 -26.050 1.00 13.23 H new ATOM 0 HH12 ARG A 70 -1.592 -11.455 -27.658 1.00 13.23 H new ATOM 0 HH21 ARG A 70 -3.611 -14.066 -28.948 1.00 53.35 H new ATOM 0 HH22 ARG A 70 -2.324 -12.907 -29.296 1.00 53.35 H new ATOM 78 N GLY A 71 -1.835 -13.865 -19.663 1.00 51.11 N ATOM 79 CA GLY A 71 -1.966 -13.445 -18.295 1.00 73.25 C ATOM 80 C GLY A 71 -1.974 -11.947 -18.220 1.00 12.45 C ATOM 81 O GLY A 71 -2.766 -11.351 -17.473 1.00 42.20 O ATOM 0 H GLY A 71 -0.890 -14.124 -19.947 1.00 51.11 H new ATOM 0 HA2 GLY A 71 -2.887 -13.844 -17.869 1.00 73.25 H new ATOM 0 HA3 GLY A 71 -1.142 -13.843 -17.703 1.00 73.25 H new ATOM 85 N ARG A 72 -1.089 -11.341 -19.033 1.00 51.05 N ATOM 86 CA ARG A 72 -0.889 -9.877 -19.183 1.00 21.24 C ATOM 87 C ARG A 72 -0.238 -9.255 -17.953 1.00 75.30 C ATOM 88 O ARG A 72 0.700 -8.449 -18.062 1.00 35.30 O ATOM 89 CB ARG A 72 -2.193 -9.142 -19.523 1.00 53.23 C ATOM 90 CG ARG A 72 -2.879 -9.640 -20.783 1.00 32.23 C ATOM 91 CD ARG A 72 -4.149 -8.864 -21.056 1.00 51.32 C ATOM 92 NE ARG A 72 -5.102 -8.936 -19.940 1.00 15.43 N ATOM 93 CZ ARG A 72 -6.333 -8.418 -19.957 1.00 51.31 C ATOM 94 NH1 ARG A 72 -6.781 -7.787 -21.038 1.00 60.44 N ATOM 95 NH2 ARG A 72 -7.108 -8.541 -18.895 1.00 61.22 N ATOM 0 H ARG A 72 -0.463 -11.878 -19.633 1.00 51.05 H new ATOM 0 HA ARG A 72 -0.206 -9.756 -20.024 1.00 21.24 H new ATOM 0 HB2 ARG A 72 -2.882 -9.241 -18.684 1.00 53.23 H new ATOM 0 HB3 ARG A 72 -1.979 -8.079 -19.635 1.00 53.23 H new ATOM 0 HG2 ARG A 72 -2.201 -9.544 -21.631 1.00 32.23 H new ATOM 0 HG3 ARG A 72 -3.112 -10.700 -20.679 1.00 32.23 H new ATOM 0 HD2 ARG A 72 -3.899 -7.821 -21.250 1.00 51.32 H new ATOM 0 HD3 ARG A 72 -4.621 -9.252 -21.959 1.00 51.32 H new ATOM 0 HE ARG A 72 -4.802 -9.416 -19.091 1.00 15.43 H new ATOM 0 HH11 ARG A 72 -6.184 -7.697 -21.860 1.00 60.44 H new ATOM 0 HH12 ARG A 72 -7.722 -7.393 -21.045 1.00 60.44 H new ATOM 0 HH21 ARG A 72 -6.766 -9.029 -18.068 1.00 61.22 H new ATOM 0 HH22 ARG A 72 -8.049 -8.147 -18.902 1.00 61.22 H new ATOM 109 N GLY A 73 -0.740 -9.611 -16.818 1.00 63.03 N ATOM 110 CA GLY A 73 -0.255 -9.132 -15.582 1.00 42.31 C ATOM 111 C GLY A 73 -1.294 -9.335 -14.534 1.00 42.44 C ATOM 112 O GLY A 73 -2.481 -9.520 -14.864 1.00 32.10 O ATOM 0 H GLY A 73 -1.521 -10.262 -16.730 1.00 63.03 H new ATOM 0 HA2 GLY A 73 0.661 -9.657 -15.309 1.00 42.31 H new ATOM 0 HA3 GLY A 73 -0.004 -8.074 -15.662 1.00 42.31 H new ATOM 116 N ALA A 74 -0.894 -9.313 -13.303 1.00 64.00 N ATOM 117 CA ALA A 74 -1.799 -9.507 -12.229 1.00 71.15 C ATOM 118 C ALA A 74 -1.804 -8.280 -11.369 1.00 20.42 C ATOM 119 O ALA A 74 -0.743 -7.794 -10.959 1.00 42.33 O ATOM 120 CB ALA A 74 -1.425 -10.744 -11.422 1.00 41.45 C ATOM 0 H ALA A 74 0.074 -9.159 -13.019 1.00 64.00 H new ATOM 0 HA ALA A 74 -2.802 -9.671 -12.623 1.00 71.15 H new ATOM 0 HB1 ALA A 74 -2.133 -10.872 -10.604 1.00 41.45 H new ATOM 0 HB2 ALA A 74 -1.453 -11.622 -12.068 1.00 41.45 H new ATOM 0 HB3 ALA A 74 -0.420 -10.624 -11.017 1.00 41.45 H new ATOM 126 N ILE A 75 -2.964 -7.741 -11.148 1.00 71.21 N ATOM 127 CA ILE A 75 -3.091 -6.602 -10.312 1.00 63.10 C ATOM 128 C ILE A 75 -3.200 -7.092 -8.898 1.00 35.45 C ATOM 129 O ILE A 75 -4.099 -7.871 -8.566 1.00 35.25 O ATOM 130 CB ILE A 75 -4.321 -5.698 -10.647 1.00 33.13 C ATOM 131 CG1 ILE A 75 -4.279 -5.143 -12.085 1.00 31.12 C ATOM 132 CG2 ILE A 75 -4.439 -4.545 -9.649 1.00 35.45 C ATOM 133 CD1 ILE A 75 -4.579 -6.144 -13.192 1.00 12.34 C ATOM 0 H ILE A 75 -3.841 -8.081 -11.543 1.00 71.21 H new ATOM 0 HA ILE A 75 -2.214 -5.974 -10.470 1.00 63.10 H new ATOM 0 HB ILE A 75 -5.201 -6.337 -10.569 1.00 33.13 H new ATOM 0 HG12 ILE A 75 -4.994 -4.324 -12.159 1.00 31.12 H new ATOM 0 HG13 ILE A 75 -3.290 -4.720 -12.262 1.00 31.12 H new ATOM 0 HG21 ILE A 75 -5.302 -3.930 -9.904 1.00 35.45 H new ATOM 0 HG22 ILE A 75 -4.563 -4.946 -8.643 1.00 35.45 H new ATOM 0 HG23 ILE A 75 -3.536 -3.936 -9.688 1.00 35.45 H new ATOM 0 HD11 ILE A 75 -4.521 -5.645 -14.159 1.00 12.34 H new ATOM 0 HD12 ILE A 75 -3.850 -6.954 -13.158 1.00 12.34 H new ATOM 0 HD13 ILE A 75 -5.580 -6.551 -13.053 1.00 12.34 H new ATOM 145 N ASP A 76 -2.284 -6.673 -8.103 1.00 64.45 N ATOM 146 CA ASP A 76 -2.224 -7.087 -6.724 1.00 42.33 C ATOM 147 C ASP A 76 -2.337 -5.883 -5.843 1.00 53.01 C ATOM 148 O ASP A 76 -1.699 -4.852 -6.124 1.00 31.12 O ATOM 149 CB ASP A 76 -0.922 -7.821 -6.424 1.00 63.42 C ATOM 150 CG ASP A 76 -0.900 -8.375 -5.020 1.00 4.01 C ATOM 151 OD1 ASP A 76 -1.378 -9.510 -4.824 1.00 72.45 O ATOM 152 OD2 ASP A 76 -0.418 -7.694 -4.095 1.00 63.30 O ATOM 0 H ASP A 76 -1.544 -6.028 -8.380 1.00 64.45 H new ATOM 0 HA ASP A 76 -3.050 -7.772 -6.532 1.00 42.33 H new ATOM 0 HB2 ASP A 76 -0.791 -8.634 -7.138 1.00 63.42 H new ATOM 0 HB3 ASP A 76 -0.082 -7.140 -6.559 1.00 63.42 H new ATOM 157 N ARG A 77 -3.158 -5.995 -4.810 1.00 13.53 N ATOM 158 CA ARG A 77 -3.413 -4.941 -3.845 1.00 12.01 C ATOM 159 C ARG A 77 -4.083 -3.742 -4.519 1.00 70.21 C ATOM 160 O ARG A 77 -5.307 -3.664 -4.541 1.00 2.30 O ATOM 161 CB ARG A 77 -2.137 -4.562 -3.056 1.00 74.10 C ATOM 162 CG ARG A 77 -2.348 -3.514 -1.983 1.00 0.00 C ATOM 163 CD ARG A 77 -1.070 -3.260 -1.211 1.00 31.04 C ATOM 164 NE ARG A 77 -1.241 -2.215 -0.201 1.00 11.01 N ATOM 165 CZ ARG A 77 -0.495 -2.083 0.909 1.00 4.21 C ATOM 166 NH1 ARG A 77 0.465 -2.971 1.183 1.00 41.40 N ATOM 167 NH2 ARG A 77 -0.719 -1.074 1.741 1.00 1.31 N ATOM 0 H ARG A 77 -3.680 -6.849 -4.616 1.00 13.53 H new ATOM 0 HA ARG A 77 -4.115 -5.319 -3.102 1.00 12.01 H new ATOM 0 HB2 ARG A 77 -1.732 -5.461 -2.592 1.00 74.10 H new ATOM 0 HB3 ARG A 77 -1.386 -4.199 -3.758 1.00 74.10 H new ATOM 0 HG2 ARG A 77 -2.692 -2.586 -2.439 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -3.131 -3.842 -1.299 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -0.748 -4.183 -0.728 1.00 31.04 H new ATOM 0 HD3 ARG A 77 -0.279 -2.970 -1.903 1.00 31.04 H new ATOM 0 HE ARG A 77 -1.985 -1.533 -0.351 1.00 11.01 H new ATOM 0 HH11 ARG A 77 0.633 -3.752 0.549 1.00 41.40 H new ATOM 0 HH12 ARG A 77 1.029 -2.868 2.026 1.00 41.40 H new ATOM 0 HH21 ARG A 77 -1.457 -0.400 1.538 1.00 1.31 H new ATOM 0 HH22 ARG A 77 -0.153 -0.973 2.584 1.00 1.31 H new ATOM 181 N GLU A 78 -3.294 -2.882 -5.132 1.00 4.22 N ATOM 182 CA GLU A 78 -3.781 -1.717 -5.833 1.00 62.23 C ATOM 183 C GLU A 78 -2.640 -1.092 -6.631 1.00 43.21 C ATOM 184 O GLU A 78 -2.636 -1.133 -7.860 1.00 11.51 O ATOM 185 CB GLU A 78 -4.418 -0.698 -4.872 1.00 45.32 C ATOM 186 CG GLU A 78 -4.973 0.524 -5.567 1.00 32.32 C ATOM 187 CD GLU A 78 -5.698 1.447 -4.638 1.00 21.42 C ATOM 188 OE1 GLU A 78 -5.054 2.111 -3.815 1.00 73.23 O ATOM 189 OE2 GLU A 78 -6.927 1.559 -4.746 1.00 2.22 O ATOM 0 H GLU A 78 -2.279 -2.978 -5.156 1.00 4.22 H new ATOM 0 HA GLU A 78 -4.567 -2.028 -6.521 1.00 62.23 H new ATOM 0 HB2 GLU A 78 -5.220 -1.186 -4.318 1.00 45.32 H new ATOM 0 HB3 GLU A 78 -3.672 -0.383 -4.143 1.00 45.32 H new ATOM 0 HG2 GLU A 78 -4.157 1.066 -6.044 1.00 32.32 H new ATOM 0 HG3 GLU A 78 -5.652 0.208 -6.359 1.00 32.32 H new ATOM 196 N GLN A 79 -1.657 -0.550 -5.940 1.00 14.03 N ATOM 197 CA GLN A 79 -0.526 0.063 -6.605 1.00 15.20 C ATOM 198 C GLN A 79 0.727 -0.764 -6.427 1.00 60.22 C ATOM 199 O GLN A 79 1.687 -0.358 -5.781 1.00 42.43 O ATOM 200 CB GLN A 79 -0.295 1.484 -6.141 1.00 41.33 C ATOM 201 CG GLN A 79 -1.434 2.429 -6.453 1.00 4.52 C ATOM 202 CD GLN A 79 -1.182 3.822 -5.945 1.00 32.34 C ATOM 203 OE1 GLN A 79 -1.532 4.152 -4.818 1.00 42.22 O ATOM 204 NE2 GLN A 79 -0.572 4.647 -6.750 1.00 35.22 N ATOM 0 H GLN A 79 -1.619 -0.522 -4.921 1.00 14.03 H new ATOM 0 HA GLN A 79 -0.767 0.100 -7.667 1.00 15.20 H new ATOM 0 HB2 GLN A 79 -0.125 1.480 -5.064 1.00 41.33 H new ATOM 0 HB3 GLN A 79 0.615 1.863 -6.606 1.00 41.33 H new ATOM 0 HG2 GLN A 79 -1.590 2.462 -7.531 1.00 4.52 H new ATOM 0 HG3 GLN A 79 -2.353 2.045 -6.010 1.00 4.52 H new ATOM 0 HE21 GLN A 79 -0.295 4.339 -7.682 1.00 35.22 H new ATOM 0 HE22 GLN A 79 -0.372 5.600 -6.448 1.00 35.22 H new ATOM 213 N SER A 80 0.696 -1.927 -6.987 1.00 64.32 N ATOM 214 CA SER A 80 1.795 -2.850 -6.914 1.00 33.42 C ATOM 215 C SER A 80 2.883 -2.501 -7.928 1.00 44.34 C ATOM 216 O SER A 80 4.072 -2.750 -7.699 1.00 75.44 O ATOM 217 CB SER A 80 1.262 -4.261 -7.101 1.00 62.13 C ATOM 218 OG SER A 80 0.149 -4.249 -7.995 1.00 53.03 O ATOM 0 H SER A 80 -0.103 -2.275 -7.518 1.00 64.32 H new ATOM 0 HA SER A 80 2.267 -2.783 -5.934 1.00 33.42 H new ATOM 0 HB2 SER A 80 2.048 -4.906 -7.494 1.00 62.13 H new ATOM 0 HB3 SER A 80 0.961 -4.675 -6.139 1.00 62.13 H new ATOM 0 HG SER A 80 -0.671 -4.456 -7.499 1.00 53.03 H new ATOM 224 N ALA A 81 2.485 -1.863 -9.017 1.00 44.21 N ATOM 225 CA ALA A 81 3.431 -1.489 -10.047 1.00 74.24 C ATOM 226 C ALA A 81 4.282 -0.325 -9.570 1.00 71.22 C ATOM 227 O ALA A 81 5.445 -0.224 -9.916 1.00 71.12 O ATOM 228 CB ALA A 81 2.728 -1.169 -11.357 1.00 41.02 C ATOM 0 H ALA A 81 1.519 -1.596 -9.207 1.00 44.21 H new ATOM 0 HA ALA A 81 4.087 -2.338 -10.241 1.00 74.24 H new ATOM 0 HB1 ALA A 81 3.467 -0.892 -12.109 1.00 41.02 H new ATOM 0 HB2 ALA A 81 2.176 -2.045 -11.697 1.00 41.02 H new ATOM 0 HB3 ALA A 81 2.036 -0.340 -11.206 1.00 41.02 H new ATOM 234 N ALA A 82 3.696 0.514 -8.722 1.00 72.34 N ATOM 235 CA ALA A 82 4.399 1.648 -8.135 1.00 40.14 C ATOM 236 C ALA A 82 5.516 1.147 -7.247 1.00 1.42 C ATOM 237 O ALA A 82 6.622 1.681 -7.254 1.00 32.35 O ATOM 238 CB ALA A 82 3.435 2.507 -7.333 1.00 3.33 C ATOM 0 H ALA A 82 2.724 0.427 -8.424 1.00 72.34 H new ATOM 0 HA ALA A 82 4.823 2.258 -8.933 1.00 40.14 H new ATOM 0 HB1 ALA A 82 3.973 3.350 -6.900 1.00 3.33 H new ATOM 0 HB2 ALA A 82 2.646 2.877 -7.988 1.00 3.33 H new ATOM 0 HB3 ALA A 82 2.993 1.910 -6.535 1.00 3.33 H new ATOM 244 N ILE A 83 5.220 0.083 -6.513 1.00 22.21 N ATOM 245 CA ILE A 83 6.187 -0.552 -5.640 1.00 52.00 C ATOM 246 C ILE A 83 7.325 -1.130 -6.484 1.00 52.22 C ATOM 247 O ILE A 83 8.498 -0.964 -6.158 1.00 30.14 O ATOM 248 CB ILE A 83 5.524 -1.674 -4.792 1.00 5.12 C ATOM 249 CG1 ILE A 83 4.345 -1.091 -3.989 1.00 11.23 C ATOM 250 CG2 ILE A 83 6.551 -2.311 -3.851 1.00 50.25 C ATOM 251 CD1 ILE A 83 3.560 -2.104 -3.179 1.00 14.25 C ATOM 0 H ILE A 83 4.302 -0.361 -6.509 1.00 22.21 H new ATOM 0 HA ILE A 83 6.583 0.195 -4.952 1.00 52.00 H new ATOM 0 HB ILE A 83 5.148 -2.449 -5.460 1.00 5.12 H new ATOM 0 HG12 ILE A 83 4.728 -0.326 -3.314 1.00 11.23 H new ATOM 0 HG13 ILE A 83 3.664 -0.594 -4.680 1.00 11.23 H new ATOM 0 HG21 ILE A 83 6.071 -3.094 -3.265 1.00 50.25 H new ATOM 0 HG22 ILE A 83 7.363 -2.742 -4.437 1.00 50.25 H new ATOM 0 HG23 ILE A 83 6.952 -1.550 -3.181 1.00 50.25 H new ATOM 0 HD11 ILE A 83 2.752 -1.599 -2.649 1.00 14.25 H new ATOM 0 HD12 ILE A 83 3.141 -2.858 -3.846 1.00 14.25 H new ATOM 0 HD13 ILE A 83 4.221 -2.585 -2.458 1.00 14.25 H new ATOM 263 N ARG A 84 6.958 -1.771 -7.591 1.00 33.32 N ATOM 264 CA ARG A 84 7.934 -2.339 -8.520 1.00 42.35 C ATOM 265 C ARG A 84 8.823 -1.250 -9.114 1.00 1.12 C ATOM 266 O ARG A 84 10.033 -1.380 -9.119 1.00 31.10 O ATOM 267 CB ARG A 84 7.253 -3.143 -9.637 1.00 73.31 C ATOM 268 CG ARG A 84 6.592 -4.432 -9.180 1.00 75.11 C ATOM 269 CD ARG A 84 5.897 -5.143 -10.337 1.00 45.14 C ATOM 270 NE ARG A 84 5.328 -6.449 -9.940 1.00 42.22 N ATOM 271 CZ ARG A 84 4.075 -6.877 -10.215 1.00 2.54 C ATOM 272 NH1 ARG A 84 3.262 -6.149 -10.973 1.00 24.45 N ATOM 273 NH2 ARG A 84 3.669 -8.053 -9.770 1.00 22.41 N ATOM 0 H ARG A 84 5.986 -1.911 -7.868 1.00 33.32 H new ATOM 0 HA ARG A 84 8.560 -3.025 -7.949 1.00 42.35 H new ATOM 0 HB2 ARG A 84 6.500 -2.513 -10.112 1.00 73.31 H new ATOM 0 HB3 ARG A 84 7.995 -3.382 -10.398 1.00 73.31 H new ATOM 0 HG2 ARG A 84 7.342 -5.092 -8.743 1.00 75.11 H new ATOM 0 HG3 ARG A 84 5.866 -4.212 -8.397 1.00 75.11 H new ATOM 0 HD2 ARG A 84 5.102 -4.507 -10.725 1.00 45.14 H new ATOM 0 HD3 ARG A 84 6.610 -5.292 -11.148 1.00 45.14 H new ATOM 0 HE ARG A 84 5.932 -7.081 -9.414 1.00 42.22 H new ATOM 0 HH11 ARG A 84 3.581 -5.258 -11.354 1.00 24.45 H new ATOM 0 HH12 ARG A 84 2.319 -6.481 -11.174 1.00 24.45 H new ATOM 0 HH21 ARG A 84 4.300 -8.636 -9.220 1.00 22.41 H new ATOM 0 HH22 ARG A 84 2.724 -8.378 -9.976 1.00 22.41 H new ATOM 287 N GLU A 85 8.212 -0.168 -9.566 1.00 5.14 N ATOM 288 CA GLU A 85 8.938 0.964 -10.144 1.00 62.42 C ATOM 289 C GLU A 85 9.890 1.582 -9.135 1.00 25.23 C ATOM 290 O GLU A 85 11.039 1.874 -9.459 1.00 1.41 O ATOM 291 CB GLU A 85 7.981 2.021 -10.689 1.00 74.23 C ATOM 292 CG GLU A 85 7.230 1.600 -11.940 1.00 10.13 C ATOM 293 CD GLU A 85 8.162 1.271 -13.082 1.00 63.32 C ATOM 294 OE1 GLU A 85 8.987 2.120 -13.448 1.00 22.52 O ATOM 295 OE2 GLU A 85 8.058 0.171 -13.659 1.00 33.11 O ATOM 0 H GLU A 85 7.200 -0.044 -9.545 1.00 5.14 H new ATOM 0 HA GLU A 85 9.526 0.578 -10.976 1.00 62.42 H new ATOM 0 HB2 GLU A 85 7.258 2.274 -9.913 1.00 74.23 H new ATOM 0 HB3 GLU A 85 8.546 2.928 -10.906 1.00 74.23 H new ATOM 0 HG2 GLU A 85 6.612 0.730 -11.715 1.00 10.13 H new ATOM 0 HG3 GLU A 85 6.555 2.401 -12.243 1.00 10.13 H new ATOM 302 N TRP A 86 9.417 1.755 -7.913 1.00 52.34 N ATOM 303 CA TRP A 86 10.239 2.256 -6.823 1.00 13.31 C ATOM 304 C TRP A 86 11.430 1.312 -6.602 1.00 44.54 C ATOM 305 O TRP A 86 12.587 1.745 -6.473 1.00 42.11 O ATOM 306 CB TRP A 86 9.383 2.370 -5.547 1.00 20.41 C ATOM 307 CG TRP A 86 10.137 2.749 -4.304 1.00 1.33 C ATOM 308 CD1 TRP A 86 10.410 4.002 -3.858 1.00 55.44 C ATOM 309 CD2 TRP A 86 10.694 1.850 -3.343 1.00 64.15 C ATOM 310 NE1 TRP A 86 11.124 3.942 -2.685 1.00 1.23 N ATOM 311 CE2 TRP A 86 11.308 2.622 -2.348 1.00 33.43 C ATOM 312 CE3 TRP A 86 10.733 0.462 -3.238 1.00 43.22 C ATOM 313 CZ2 TRP A 86 11.956 2.047 -1.259 1.00 72.14 C ATOM 314 CZ3 TRP A 86 11.372 -0.104 -2.163 1.00 52.03 C ATOM 315 CH2 TRP A 86 11.978 0.687 -1.188 1.00 33.20 C ATOM 0 H TRP A 86 8.453 1.553 -7.648 1.00 52.34 H new ATOM 0 HA TRP A 86 10.625 3.245 -7.072 1.00 13.31 H new ATOM 0 HB2 TRP A 86 8.601 3.110 -5.718 1.00 20.41 H new ATOM 0 HB3 TRP A 86 8.887 1.415 -5.375 1.00 20.41 H new ATOM 0 HD1 TRP A 86 10.110 4.914 -4.353 1.00 55.44 H new ATOM 0 HE1 TRP A 86 11.461 4.744 -2.153 1.00 1.23 H new ATOM 0 HE3 TRP A 86 10.268 -0.159 -3.990 1.00 43.22 H new ATOM 0 HZ2 TRP A 86 12.424 2.656 -0.499 1.00 72.14 H new ATOM 0 HZ3 TRP A 86 11.406 -1.180 -2.071 1.00 52.03 H new ATOM 0 HH2 TRP A 86 12.477 0.210 -0.357 1.00 33.20 H new ATOM 326 N ALA A 87 11.141 0.031 -6.600 1.00 64.40 N ATOM 327 CA ALA A 87 12.133 -1.007 -6.418 1.00 2.43 C ATOM 328 C ALA A 87 13.178 -0.964 -7.532 1.00 0.12 C ATOM 329 O ALA A 87 14.366 -1.076 -7.271 1.00 71.40 O ATOM 330 CB ALA A 87 11.447 -2.352 -6.385 1.00 52.14 C ATOM 0 H ALA A 87 10.194 -0.326 -6.727 1.00 64.40 H new ATOM 0 HA ALA A 87 12.650 -0.842 -5.473 1.00 2.43 H new ATOM 0 HB1 ALA A 87 12.191 -3.137 -6.248 1.00 52.14 H new ATOM 0 HB2 ALA A 87 10.736 -2.378 -5.559 1.00 52.14 H new ATOM 0 HB3 ALA A 87 10.918 -2.514 -7.324 1.00 52.14 H new ATOM 336 N ARG A 88 12.724 -0.778 -8.755 1.00 74.43 N ATOM 337 CA ARG A 88 13.593 -0.680 -9.937 1.00 31.24 C ATOM 338 C ARG A 88 14.434 0.596 -9.868 1.00 14.03 C ATOM 339 O ARG A 88 15.609 0.608 -10.238 1.00 15.43 O ATOM 340 CB ARG A 88 12.728 -0.675 -11.201 1.00 64.00 C ATOM 341 CG ARG A 88 11.950 -1.964 -11.410 1.00 42.24 C ATOM 342 CD ARG A 88 12.625 -2.903 -12.386 1.00 1.14 C ATOM 343 NE ARG A 88 12.434 -2.457 -13.777 1.00 62.32 N ATOM 344 CZ ARG A 88 12.701 -3.186 -14.868 1.00 11.14 C ATOM 345 NH1 ARG A 88 13.255 -4.389 -14.751 1.00 52.42 N ATOM 346 NH2 ARG A 88 12.393 -2.710 -16.079 1.00 51.25 N ATOM 0 H ARG A 88 11.731 -0.688 -8.971 1.00 74.43 H new ATOM 0 HA ARG A 88 14.267 -1.537 -9.963 1.00 31.24 H new ATOM 0 HB2 ARG A 88 12.027 0.158 -11.149 1.00 64.00 H new ATOM 0 HB3 ARG A 88 13.366 -0.501 -12.067 1.00 64.00 H new ATOM 0 HG2 ARG A 88 11.828 -2.469 -10.452 1.00 42.24 H new ATOM 0 HG3 ARG A 88 10.951 -1.725 -11.774 1.00 42.24 H new ATOM 0 HD2 ARG A 88 13.690 -2.959 -12.163 1.00 1.14 H new ATOM 0 HD3 ARG A 88 12.221 -3.908 -12.265 1.00 1.14 H new ATOM 0 HE ARG A 88 12.068 -1.516 -13.921 1.00 62.32 H new ATOM 0 HH11 ARG A 88 13.478 -4.760 -13.827 1.00 52.42 H new ATOM 0 HH12 ARG A 88 13.457 -4.941 -15.585 1.00 52.42 H new ATOM 0 HH21 ARG A 88 11.956 -1.793 -16.170 1.00 51.25 H new ATOM 0 HH22 ARG A 88 12.596 -3.264 -16.911 1.00 51.25 H new ATOM 360 N ARG A 89 13.819 1.654 -9.362 1.00 64.32 N ATOM 361 CA ARG A 89 14.458 2.955 -9.208 1.00 62.34 C ATOM 362 C ARG A 89 15.598 2.868 -8.189 1.00 74.41 C ATOM 363 O ARG A 89 16.641 3.507 -8.345 1.00 43.21 O ATOM 364 CB ARG A 89 13.413 3.986 -8.774 1.00 31.31 C ATOM 365 CG ARG A 89 13.874 5.432 -8.782 1.00 4.43 C ATOM 366 CD ARG A 89 12.721 6.345 -8.407 1.00 74.22 C ATOM 367 NE ARG A 89 13.052 7.768 -8.538 1.00 23.22 N ATOM 368 CZ ARG A 89 12.173 8.768 -8.374 1.00 75.31 C ATOM 369 NH1 ARG A 89 10.910 8.504 -8.020 1.00 21.55 N ATOM 370 NH2 ARG A 89 12.559 10.028 -8.562 1.00 23.32 N ATOM 0 H ARG A 89 12.851 1.635 -9.042 1.00 64.32 H new ATOM 0 HA ARG A 89 14.884 3.267 -10.162 1.00 62.34 H new ATOM 0 HB2 ARG A 89 12.547 3.896 -9.429 1.00 31.31 H new ATOM 0 HB3 ARG A 89 13.079 3.736 -7.767 1.00 31.31 H new ATOM 0 HG2 ARG A 89 14.697 5.564 -8.080 1.00 4.43 H new ATOM 0 HG3 ARG A 89 14.252 5.697 -9.769 1.00 4.43 H new ATOM 0 HD2 ARG A 89 11.863 6.117 -9.040 1.00 74.22 H new ATOM 0 HD3 ARG A 89 12.422 6.140 -7.379 1.00 74.22 H new ATOM 0 HE ARG A 89 14.015 8.013 -8.769 1.00 23.22 H new ATOM 0 HH11 ARG A 89 10.612 7.539 -7.874 1.00 21.55 H new ATOM 0 HH12 ARG A 89 10.245 9.267 -7.896 1.00 21.55 H new ATOM 0 HH21 ARG A 89 13.522 10.232 -8.830 1.00 23.32 H new ATOM 0 HH22 ARG A 89 11.892 10.790 -8.438 1.00 23.32 H new ATOM 384 N ASN A 90 15.396 2.078 -7.158 1.00 52.14 N ATOM 385 CA ASN A 90 16.437 1.837 -6.159 1.00 72.41 C ATOM 386 C ASN A 90 17.439 0.822 -6.674 1.00 61.51 C ATOM 387 O ASN A 90 18.658 1.017 -6.578 1.00 21.43 O ATOM 388 CB ASN A 90 15.843 1.367 -4.824 1.00 72.14 C ATOM 389 CG ASN A 90 15.173 2.472 -4.034 1.00 54.21 C ATOM 390 OD1 ASN A 90 15.806 3.153 -3.232 1.00 74.15 O ATOM 391 ND2 ASN A 90 13.909 2.665 -4.242 1.00 33.34 N ATOM 0 H ASN A 90 14.520 1.586 -6.981 1.00 52.14 H new ATOM 0 HA ASN A 90 16.948 2.783 -5.981 1.00 72.41 H new ATOM 0 HB2 ASN A 90 15.116 0.578 -5.017 1.00 72.14 H new ATOM 0 HB3 ASN A 90 16.636 0.928 -4.218 1.00 72.14 H new ATOM 0 HD21 ASN A 90 13.415 3.398 -3.733 1.00 33.34 H new ATOM 0 HD22 ASN A 90 13.408 2.084 -4.914 1.00 33.34 H new ATOM 398 N GLY A 91 16.930 -0.234 -7.252 1.00 53.24 N ATOM 399 CA GLY A 91 17.767 -1.267 -7.793 1.00 23.20 C ATOM 400 C GLY A 91 17.596 -2.573 -7.068 1.00 53.52 C ATOM 401 O GLY A 91 18.546 -3.352 -6.933 1.00 40.53 O ATOM 0 H GLY A 91 15.929 -0.400 -7.360 1.00 53.24 H new ATOM 0 HA2 GLY A 91 17.534 -1.406 -8.849 1.00 23.20 H new ATOM 0 HA3 GLY A 91 18.810 -0.955 -7.735 1.00 23.20 H new ATOM 405 N HIS A 92 16.394 -2.827 -6.609 1.00 71.25 N ATOM 406 CA HIS A 92 16.096 -4.055 -5.907 1.00 60.14 C ATOM 407 C HIS A 92 15.748 -5.120 -6.925 1.00 10.23 C ATOM 408 O HIS A 92 15.457 -4.803 -8.100 1.00 2.35 O ATOM 409 CB HIS A 92 14.914 -3.892 -4.929 1.00 52.23 C ATOM 410 CG HIS A 92 15.049 -2.786 -3.914 1.00 1.32 C ATOM 411 ND1 HIS A 92 16.230 -2.401 -3.318 1.00 13.41 N ATOM 412 CD2 HIS A 92 14.104 -1.959 -3.418 1.00 65.33 C ATOM 413 CE1 HIS A 92 15.968 -1.378 -2.502 1.00 42.11 C ATOM 414 NE2 HIS A 92 14.690 -1.073 -2.525 1.00 53.51 N ATOM 0 H HIS A 92 15.600 -2.195 -6.710 1.00 71.25 H new ATOM 0 HA HIS A 92 16.974 -4.335 -5.324 1.00 60.14 H new ATOM 0 HB2 HIS A 92 14.008 -3.718 -5.510 1.00 52.23 H new ATOM 0 HB3 HIS A 92 14.775 -4.833 -4.397 1.00 52.23 H new ATOM 0 HD2 HIS A 92 13.056 -1.983 -3.676 1.00 65.33 H new ATOM 0 HE1 HIS A 92 16.708 -0.869 -1.902 1.00 42.11 H new ATOM 0 HE2 HIS A 92 14.224 -0.336 -1.995 1.00 53.51 H new ATOM 422 N ASN A 93 15.761 -6.354 -6.505 1.00 35.21 N ATOM 423 CA ASN A 93 15.441 -7.454 -7.380 1.00 53.13 C ATOM 424 C ASN A 93 13.968 -7.744 -7.350 1.00 0.31 C ATOM 425 O ASN A 93 13.474 -8.479 -6.482 1.00 73.21 O ATOM 426 CB ASN A 93 16.252 -8.717 -7.063 1.00 25.41 C ATOM 427 CG ASN A 93 17.717 -8.583 -7.415 1.00 24.31 C ATOM 428 OD1 ASN A 93 18.119 -8.879 -8.540 1.00 54.52 O ATOM 429 ND2 ASN A 93 18.525 -8.166 -6.470 1.00 44.30 N ATOM 0 H ASN A 93 15.992 -6.628 -5.550 1.00 35.21 H new ATOM 0 HA ASN A 93 15.720 -7.148 -8.388 1.00 53.13 H new ATOM 0 HB2 ASN A 93 16.159 -8.945 -6.001 1.00 25.41 H new ATOM 0 HB3 ASN A 93 15.829 -9.560 -7.609 1.00 25.41 H new ATOM 0 HD21 ASN A 93 19.524 -8.078 -6.655 1.00 44.30 H new ATOM 0 HD22 ASN A 93 18.154 -7.930 -5.550 1.00 44.30 H new ATOM 436 N VAL A 94 13.258 -7.102 -8.245 1.00 71.33 N ATOM 437 CA VAL A 94 11.828 -7.259 -8.378 1.00 3.10 C ATOM 438 C VAL A 94 11.506 -7.310 -9.855 1.00 75.10 C ATOM 439 O VAL A 94 11.695 -6.322 -10.577 1.00 34.40 O ATOM 440 CB VAL A 94 11.029 -6.085 -7.726 1.00 33.22 C ATOM 441 CG1 VAL A 94 9.528 -6.319 -7.837 1.00 32.11 C ATOM 442 CG2 VAL A 94 11.424 -5.881 -6.272 1.00 34.22 C ATOM 0 H VAL A 94 13.662 -6.445 -8.912 1.00 71.33 H new ATOM 0 HA VAL A 94 11.534 -8.173 -7.861 1.00 3.10 H new ATOM 0 HB VAL A 94 11.281 -5.178 -8.275 1.00 33.22 H new ATOM 0 HG11 VAL A 94 8.995 -5.488 -7.376 1.00 32.11 H new ATOM 0 HG12 VAL A 94 9.248 -6.391 -8.888 1.00 32.11 H new ATOM 0 HG13 VAL A 94 9.266 -7.246 -7.327 1.00 32.11 H new ATOM 0 HG21 VAL A 94 10.848 -5.057 -5.851 1.00 34.22 H new ATOM 0 HG22 VAL A 94 11.220 -6.791 -5.708 1.00 34.22 H new ATOM 0 HG23 VAL A 94 12.487 -5.648 -6.213 1.00 34.22 H new ATOM 452 N SER A 95 11.061 -8.443 -10.305 1.00 53.23 N ATOM 453 CA SER A 95 10.758 -8.650 -11.694 1.00 40.25 C ATOM 454 C SER A 95 9.429 -8.002 -12.071 1.00 60.21 C ATOM 455 O SER A 95 8.467 -7.985 -11.274 1.00 10.04 O ATOM 456 CB SER A 95 10.718 -10.146 -11.982 1.00 65.54 C ATOM 457 OG SER A 95 11.924 -10.763 -11.548 1.00 60.31 O ATOM 0 H SER A 95 10.895 -9.259 -9.716 1.00 53.23 H new ATOM 0 HA SER A 95 11.537 -8.182 -12.296 1.00 40.25 H new ATOM 0 HB2 SER A 95 9.866 -10.599 -11.474 1.00 65.54 H new ATOM 0 HB3 SER A 95 10.579 -10.314 -13.050 1.00 65.54 H new ATOM 0 HG SER A 95 11.886 -11.724 -11.737 1.00 60.31 H new ATOM 463 N THR A 96 9.382 -7.464 -13.259 1.00 63.23 N ATOM 464 CA THR A 96 8.208 -6.866 -13.803 1.00 31.31 C ATOM 465 C THR A 96 7.132 -7.933 -14.016 1.00 44.22 C ATOM 466 O THR A 96 7.407 -8.989 -14.592 1.00 65.52 O ATOM 467 CB THR A 96 8.598 -6.179 -15.107 1.00 65.24 C ATOM 468 OG1 THR A 96 9.665 -6.944 -15.700 1.00 14.04 O ATOM 469 CG2 THR A 96 9.078 -4.763 -14.837 1.00 51.42 C ATOM 0 H THR A 96 10.185 -7.432 -13.887 1.00 63.23 H new ATOM 0 HA THR A 96 7.790 -6.125 -13.122 1.00 31.31 H new ATOM 0 HB THR A 96 7.738 -6.126 -15.774 1.00 65.24 H new ATOM 0 HG1 THR A 96 10.520 -6.493 -15.538 1.00 14.04 H new ATOM 0 HG21 THR A 96 9.353 -4.286 -15.778 1.00 51.42 H new ATOM 0 HG22 THR A 96 8.280 -4.193 -14.361 1.00 51.42 H new ATOM 0 HG23 THR A 96 9.946 -4.792 -14.178 1.00 51.42 H new ATOM 477 N ARG A 97 5.936 -7.672 -13.470 1.00 74.42 N ATOM 478 CA ARG A 97 4.787 -8.604 -13.488 1.00 23.35 C ATOM 479 C ARG A 97 5.034 -9.843 -12.598 1.00 65.11 C ATOM 480 O ARG A 97 4.198 -10.755 -12.542 1.00 12.33 O ATOM 481 CB ARG A 97 4.366 -9.037 -14.921 1.00 42.10 C ATOM 482 CG ARG A 97 3.846 -7.920 -15.832 1.00 61.32 C ATOM 483 CD ARG A 97 2.664 -7.188 -15.206 1.00 51.23 C ATOM 484 NE ARG A 97 1.981 -6.274 -16.151 1.00 62.54 N ATOM 485 CZ ARG A 97 1.590 -5.006 -15.876 1.00 3.24 C ATOM 486 NH1 ARG A 97 2.000 -4.393 -14.774 1.00 4.51 N ATOM 487 NH2 ARG A 97 0.830 -4.344 -16.730 1.00 35.34 N ATOM 0 H ARG A 97 5.731 -6.794 -12.994 1.00 74.42 H new ATOM 0 HA ARG A 97 3.953 -8.040 -13.070 1.00 23.35 H new ATOM 0 HB2 ARG A 97 5.223 -9.505 -15.405 1.00 42.10 H new ATOM 0 HB3 ARG A 97 3.592 -9.800 -14.836 1.00 42.10 H new ATOM 0 HG2 ARG A 97 4.649 -7.211 -16.033 1.00 61.32 H new ATOM 0 HG3 ARG A 97 3.546 -8.342 -16.791 1.00 61.32 H new ATOM 0 HD2 ARG A 97 1.946 -7.920 -14.834 1.00 51.23 H new ATOM 0 HD3 ARG A 97 3.012 -6.617 -14.345 1.00 51.23 H new ATOM 0 HE ARG A 97 1.789 -6.629 -17.088 1.00 62.54 H new ATOM 0 HH11 ARG A 97 2.617 -4.876 -14.121 1.00 4.51 H new ATOM 0 HH12 ARG A 97 1.698 -3.438 -14.579 1.00 4.51 H new ATOM 0 HH21 ARG A 97 0.535 -4.787 -17.600 1.00 35.34 H new ATOM 0 HH22 ARG A 97 0.538 -3.390 -16.519 1.00 35.34 H new ATOM 501 N GLY A 98 6.137 -9.840 -11.863 1.00 73.15 N ATOM 502 CA GLY A 98 6.477 -10.972 -11.039 1.00 75.23 C ATOM 503 C GLY A 98 6.275 -10.705 -9.563 1.00 62.21 C ATOM 504 O GLY A 98 5.752 -9.648 -9.177 1.00 5.10 O ATOM 0 H GLY A 98 6.803 -9.068 -11.826 1.00 73.15 H new ATOM 0 HA2 GLY A 98 5.869 -11.827 -11.335 1.00 75.23 H new ATOM 0 HA3 GLY A 98 7.518 -11.244 -11.215 1.00 75.23 H new ATOM 508 N ARG A 99 6.705 -11.646 -8.755 1.00 35.51 N ATOM 509 CA ARG A 99 6.581 -11.591 -7.305 1.00 4.13 C ATOM 510 C ARG A 99 7.272 -10.359 -6.726 1.00 24.12 C ATOM 511 O ARG A 99 8.412 -10.045 -7.074 1.00 31.20 O ATOM 512 CB ARG A 99 7.174 -12.880 -6.707 1.00 61.11 C ATOM 513 CG ARG A 99 7.237 -12.948 -5.180 1.00 5.55 C ATOM 514 CD ARG A 99 5.866 -12.837 -4.536 1.00 24.23 C ATOM 515 NE ARG A 99 4.940 -13.885 -4.975 1.00 15.23 N ATOM 516 CZ ARG A 99 3.650 -13.960 -4.621 1.00 43.55 C ATOM 517 NH1 ARG A 99 3.135 -13.068 -3.768 1.00 31.30 N ATOM 518 NH2 ARG A 99 2.886 -14.941 -5.098 1.00 4.52 N ATOM 0 H ARG A 99 7.163 -12.494 -9.089 1.00 35.51 H new ATOM 0 HA ARG A 99 5.526 -11.513 -7.044 1.00 4.13 H new ATOM 0 HB2 ARG A 99 6.586 -13.726 -7.064 1.00 61.11 H new ATOM 0 HB3 ARG A 99 8.184 -13.006 -7.098 1.00 61.11 H new ATOM 0 HG2 ARG A 99 7.701 -13.888 -4.880 1.00 5.55 H new ATOM 0 HG3 ARG A 99 7.875 -12.145 -4.810 1.00 5.55 H new ATOM 0 HD2 ARG A 99 5.975 -12.886 -3.453 1.00 24.23 H new ATOM 0 HD3 ARG A 99 5.439 -11.862 -4.769 1.00 24.23 H new ATOM 0 HE ARG A 99 5.304 -14.609 -5.594 1.00 15.23 H new ATOM 0 HH11 ARG A 99 3.725 -12.329 -3.386 1.00 31.30 H new ATOM 0 HH12 ARG A 99 2.153 -13.127 -3.500 1.00 31.30 H new ATOM 0 HH21 ARG A 99 3.283 -15.634 -5.732 1.00 4.52 H new ATOM 0 HH22 ARG A 99 1.904 -14.999 -4.829 1.00 4.52 H new ATOM 532 N ILE A 100 6.566 -9.651 -5.883 1.00 42.00 N ATOM 533 CA ILE A 100 7.127 -8.526 -5.200 1.00 21.01 C ATOM 534 C ILE A 100 7.456 -8.958 -3.787 1.00 35.02 C ATOM 535 O ILE A 100 6.576 -9.449 -3.086 1.00 13.53 O ATOM 536 CB ILE A 100 6.135 -7.345 -5.113 1.00 0.44 C ATOM 537 CG1 ILE A 100 5.620 -6.965 -6.501 1.00 43.20 C ATOM 538 CG2 ILE A 100 6.816 -6.149 -4.446 1.00 14.32 C ATOM 539 CD1 ILE A 100 4.561 -5.886 -6.483 1.00 54.00 C ATOM 0 H ILE A 100 5.590 -9.841 -5.655 1.00 42.00 H new ATOM 0 HA ILE A 100 8.007 -8.195 -5.752 1.00 21.01 H new ATOM 0 HB ILE A 100 5.279 -7.649 -4.510 1.00 0.44 H new ATOM 0 HG12 ILE A 100 6.459 -6.628 -7.110 1.00 43.20 H new ATOM 0 HG13 ILE A 100 5.212 -7.854 -6.983 1.00 43.20 H new ATOM 0 HG21 ILE A 100 6.114 -5.317 -4.386 1.00 14.32 H new ATOM 0 HG22 ILE A 100 7.137 -6.426 -3.442 1.00 14.32 H new ATOM 0 HG23 ILE A 100 7.684 -5.850 -5.034 1.00 14.32 H new ATOM 0 HD11 ILE A 100 4.245 -5.670 -7.503 1.00 54.00 H new ATOM 0 HD12 ILE A 100 3.704 -6.227 -5.902 1.00 54.00 H new ATOM 0 HD13 ILE A 100 4.970 -4.982 -6.031 1.00 54.00 H new ATOM 551 N PRO A 101 8.719 -8.852 -3.374 1.00 64.10 N ATOM 552 CA PRO A 101 9.121 -9.146 -2.005 1.00 53.13 C ATOM 553 C PRO A 101 8.350 -8.295 -1.009 1.00 11.31 C ATOM 554 O PRO A 101 8.278 -7.064 -1.141 1.00 1.32 O ATOM 555 CB PRO A 101 10.609 -8.787 -1.980 1.00 60.41 C ATOM 556 CG PRO A 101 11.039 -8.893 -3.395 1.00 42.51 C ATOM 557 CD PRO A 101 9.861 -8.463 -4.209 1.00 13.24 C ATOM 0 HA PRO A 101 8.925 -10.181 -1.726 1.00 53.13 H new ATOM 0 HB2 PRO A 101 10.768 -7.781 -1.591 1.00 60.41 H new ATOM 0 HB3 PRO A 101 11.171 -9.469 -1.342 1.00 60.41 H new ATOM 0 HG2 PRO A 101 11.903 -8.258 -3.590 1.00 42.51 H new ATOM 0 HG3 PRO A 101 11.332 -9.914 -3.640 1.00 42.51 H new ATOM 0 HD2 PRO A 101 9.873 -7.390 -4.400 1.00 13.24 H new ATOM 0 HD3 PRO A 101 9.839 -8.959 -5.179 1.00 13.24 H new ATOM 565 N ALA A 102 7.772 -8.952 -0.030 1.00 33.32 N ATOM 566 CA ALA A 102 7.009 -8.301 1.025 1.00 64.42 C ATOM 567 C ALA A 102 7.894 -7.336 1.791 1.00 31.01 C ATOM 568 O ALA A 102 7.452 -6.271 2.218 1.00 23.43 O ATOM 569 CB ALA A 102 6.414 -9.336 1.958 1.00 54.13 C ATOM 0 H ALA A 102 7.816 -9.967 0.063 1.00 33.32 H new ATOM 0 HA ALA A 102 6.193 -7.737 0.573 1.00 64.42 H new ATOM 0 HB1 ALA A 102 5.846 -8.835 2.742 1.00 54.13 H new ATOM 0 HB2 ALA A 102 5.753 -9.995 1.396 1.00 54.13 H new ATOM 0 HB3 ALA A 102 7.215 -9.923 2.408 1.00 54.13 H new ATOM 575 N ASP A 103 9.166 -7.696 1.905 1.00 1.04 N ATOM 576 CA ASP A 103 10.161 -6.837 2.549 1.00 11.20 C ATOM 577 C ASP A 103 10.368 -5.590 1.728 1.00 73.30 C ATOM 578 O ASP A 103 10.575 -4.514 2.265 1.00 62.13 O ATOM 579 CB ASP A 103 11.504 -7.552 2.744 1.00 71.31 C ATOM 580 CG ASP A 103 11.431 -8.685 3.734 1.00 5.33 C ATOM 581 OD1 ASP A 103 11.435 -8.435 4.953 1.00 5.02 O ATOM 582 OD2 ASP A 103 11.372 -9.859 3.312 1.00 61.15 O ATOM 0 H ASP A 103 9.538 -8.581 1.559 1.00 1.04 H new ATOM 0 HA ASP A 103 9.778 -6.577 3.536 1.00 11.20 H new ATOM 0 HB2 ASP A 103 11.846 -7.938 1.784 1.00 71.31 H new ATOM 0 HB3 ASP A 103 12.248 -6.830 3.081 1.00 71.31 H new ATOM 587 N VAL A 104 10.272 -5.733 0.411 1.00 73.03 N ATOM 588 CA VAL A 104 10.394 -4.588 -0.487 1.00 12.01 C ATOM 589 C VAL A 104 9.178 -3.683 -0.349 1.00 45.24 C ATOM 590 O VAL A 104 9.302 -2.473 -0.337 1.00 60.35 O ATOM 591 CB VAL A 104 10.616 -5.026 -1.968 1.00 20.30 C ATOM 592 CG1 VAL A 104 10.300 -3.896 -2.947 1.00 42.45 C ATOM 593 CG2 VAL A 104 12.059 -5.468 -2.156 1.00 13.31 C ATOM 0 H VAL A 104 10.111 -6.625 -0.058 1.00 73.03 H new ATOM 0 HA VAL A 104 11.280 -4.025 -0.195 1.00 12.01 H new ATOM 0 HB VAL A 104 9.937 -5.852 -2.177 1.00 20.30 H new ATOM 0 HG11 VAL A 104 10.467 -4.241 -3.967 1.00 42.45 H new ATOM 0 HG12 VAL A 104 9.259 -3.595 -2.832 1.00 42.45 H new ATOM 0 HG13 VAL A 104 10.949 -3.044 -2.741 1.00 42.45 H new ATOM 0 HG21 VAL A 104 12.214 -5.774 -3.191 1.00 13.31 H new ATOM 0 HG22 VAL A 104 12.727 -4.640 -1.919 1.00 13.31 H new ATOM 0 HG23 VAL A 104 12.272 -6.307 -1.494 1.00 13.31 H new ATOM 603 N ILE A 105 8.015 -4.290 -0.209 1.00 45.10 N ATOM 604 CA ILE A 105 6.770 -3.552 -0.001 1.00 32.33 C ATOM 605 C ILE A 105 6.859 -2.739 1.295 1.00 61.51 C ATOM 606 O ILE A 105 6.552 -1.548 1.322 1.00 3.42 O ATOM 607 CB ILE A 105 5.560 -4.522 0.059 1.00 14.14 C ATOM 608 CG1 ILE A 105 5.465 -5.308 -1.255 1.00 34.53 C ATOM 609 CG2 ILE A 105 4.255 -3.765 0.342 1.00 14.44 C ATOM 610 CD1 ILE A 105 4.376 -6.361 -1.286 1.00 4.40 C ATOM 0 H ILE A 105 7.900 -5.303 -0.235 1.00 45.10 H new ATOM 0 HA ILE A 105 6.623 -2.873 -0.841 1.00 32.33 H new ATOM 0 HB ILE A 105 5.713 -5.222 0.880 1.00 14.14 H new ATOM 0 HG12 ILE A 105 5.296 -4.606 -2.071 1.00 34.53 H new ATOM 0 HG13 ILE A 105 6.424 -5.791 -1.444 1.00 34.53 H new ATOM 0 HG21 ILE A 105 3.425 -4.471 0.378 1.00 14.44 H new ATOM 0 HG22 ILE A 105 4.334 -3.249 1.299 1.00 14.44 H new ATOM 0 HG23 ILE A 105 4.078 -3.037 -0.450 1.00 14.44 H new ATOM 0 HD11 ILE A 105 4.384 -6.865 -2.253 1.00 4.40 H new ATOM 0 HD12 ILE A 105 4.552 -7.090 -0.495 1.00 4.40 H new ATOM 0 HD13 ILE A 105 3.407 -5.887 -1.132 1.00 4.40 H new ATOM 622 N ASP A 106 7.347 -3.375 2.333 1.00 33.35 N ATOM 623 CA ASP A 106 7.505 -2.733 3.636 1.00 60.42 C ATOM 624 C ASP A 106 8.535 -1.627 3.557 1.00 61.52 C ATOM 625 O ASP A 106 8.336 -0.545 4.099 1.00 62.30 O ATOM 626 CB ASP A 106 7.901 -3.763 4.682 1.00 42.34 C ATOM 627 CG ASP A 106 8.200 -3.157 6.026 1.00 11.10 C ATOM 628 OD1 ASP A 106 7.276 -2.653 6.693 1.00 70.31 O ATOM 629 OD2 ASP A 106 9.346 -3.231 6.474 1.00 44.41 O ATOM 0 H ASP A 106 7.648 -4.349 2.309 1.00 33.35 H new ATOM 0 HA ASP A 106 6.552 -2.292 3.929 1.00 60.42 H new ATOM 0 HB2 ASP A 106 7.096 -4.490 4.789 1.00 42.34 H new ATOM 0 HB3 ASP A 106 8.778 -4.307 4.333 1.00 42.34 H new ATOM 634 N ALA A 107 9.609 -1.891 2.841 1.00 73.03 N ATOM 635 CA ALA A 107 10.646 -0.905 2.604 1.00 74.24 C ATOM 636 C ALA A 107 10.079 0.277 1.824 1.00 72.24 C ATOM 637 O ALA A 107 10.364 1.416 2.132 1.00 70.22 O ATOM 638 CB ALA A 107 11.804 -1.535 1.858 1.00 32.34 C ATOM 0 H ALA A 107 9.788 -2.796 2.406 1.00 73.03 H new ATOM 0 HA ALA A 107 11.013 -0.539 3.563 1.00 74.24 H new ATOM 0 HB1 ALA A 107 12.577 -0.786 1.686 1.00 32.34 H new ATOM 0 HB2 ALA A 107 12.217 -2.352 2.450 1.00 32.34 H new ATOM 0 HB3 ALA A 107 11.453 -1.921 0.901 1.00 32.34 H new ATOM 644 N TYR A 108 9.252 -0.025 0.831 1.00 30.14 N ATOM 645 CA TYR A 108 8.558 0.973 0.019 1.00 31.33 C ATOM 646 C TYR A 108 7.735 1.899 0.897 1.00 44.13 C ATOM 647 O TYR A 108 7.742 3.121 0.717 1.00 72.13 O ATOM 648 CB TYR A 108 7.660 0.254 -1.013 1.00 4.01 C ATOM 649 CG TYR A 108 6.679 1.136 -1.759 1.00 42.45 C ATOM 650 CD1 TYR A 108 7.066 1.857 -2.868 1.00 22.22 C ATOM 651 CD2 TYR A 108 5.352 1.225 -1.349 1.00 71.24 C ATOM 652 CE1 TYR A 108 6.170 2.653 -3.553 1.00 15.32 C ATOM 653 CE2 TYR A 108 4.451 2.013 -2.022 1.00 42.44 C ATOM 654 CZ TYR A 108 4.860 2.725 -3.124 1.00 65.45 C ATOM 655 OH TYR A 108 3.955 3.516 -3.791 1.00 3.31 O ATOM 0 H TYR A 108 9.040 -0.985 0.561 1.00 30.14 H new ATOM 0 HA TYR A 108 9.292 1.582 -0.508 1.00 31.33 H new ATOM 0 HB2 TYR A 108 8.301 -0.242 -1.742 1.00 4.01 H new ATOM 0 HB3 TYR A 108 7.100 -0.526 -0.498 1.00 4.01 H new ATOM 0 HD1 TYR A 108 8.090 1.798 -3.208 1.00 22.22 H new ATOM 0 HD2 TYR A 108 5.025 0.664 -0.486 1.00 71.24 H new ATOM 0 HE1 TYR A 108 6.491 3.215 -4.418 1.00 15.32 H new ATOM 0 HE2 TYR A 108 3.426 2.073 -1.687 1.00 42.44 H new ATOM 0 HH TYR A 108 3.079 3.449 -3.356 1.00 3.31 H new ATOM 665 N HIS A 109 7.040 1.309 1.841 1.00 15.13 N ATOM 666 CA HIS A 109 6.217 2.052 2.766 1.00 52.01 C ATOM 667 C HIS A 109 7.041 2.824 3.793 1.00 73.01 C ATOM 668 O HIS A 109 6.718 3.967 4.122 1.00 71.52 O ATOM 669 CB HIS A 109 5.182 1.142 3.445 1.00 52.13 C ATOM 670 CG HIS A 109 4.023 0.787 2.555 1.00 43.52 C ATOM 671 ND1 HIS A 109 2.865 1.525 2.472 1.00 11.01 N ATOM 672 CD2 HIS A 109 3.868 -0.235 1.691 1.00 42.35 C ATOM 673 CE1 HIS A 109 2.065 0.939 1.579 1.00 62.13 C ATOM 674 NE2 HIS A 109 2.626 -0.138 1.073 1.00 42.24 N ATOM 0 H HIS A 109 7.029 0.300 1.989 1.00 15.13 H new ATOM 0 HA HIS A 109 5.677 2.796 2.179 1.00 52.01 H new ATOM 0 HB2 HIS A 109 5.674 0.226 3.771 1.00 52.13 H new ATOM 0 HB3 HIS A 109 4.805 1.638 4.340 1.00 52.13 H new ATOM 0 HD2 HIS A 109 4.597 -1.011 1.507 1.00 42.35 H new ATOM 0 HE1 HIS A 109 1.085 1.302 1.307 1.00 62.13 H new ATOM 0 HE2 HIS A 109 2.233 -0.769 0.375 1.00 42.24 H new ATOM 682 N ALA A 110 8.104 2.218 4.273 1.00 12.45 N ATOM 683 CA ALA A 110 8.968 2.823 5.288 1.00 23.21 C ATOM 684 C ALA A 110 9.861 3.926 4.716 1.00 23.23 C ATOM 685 O ALA A 110 10.303 4.821 5.446 1.00 72.42 O ATOM 686 CB ALA A 110 9.825 1.758 5.950 1.00 64.33 C ATOM 0 H ALA A 110 8.403 1.289 3.976 1.00 12.45 H new ATOM 0 HA ALA A 110 8.314 3.284 6.028 1.00 23.21 H new ATOM 0 HB1 ALA A 110 10.463 2.221 6.703 1.00 64.33 H new ATOM 0 HB2 ALA A 110 9.182 1.017 6.425 1.00 64.33 H new ATOM 0 HB3 ALA A 110 10.446 1.271 5.198 1.00 64.33 H new ATOM 692 N ALA A 111 10.143 3.854 3.442 1.00 1.20 N ATOM 693 CA ALA A 111 10.990 4.829 2.795 1.00 52.13 C ATOM 694 C ALA A 111 10.218 6.075 2.423 1.00 53.42 C ATOM 695 O ALA A 111 9.187 6.014 1.732 1.00 40.12 O ATOM 696 CB ALA A 111 11.662 4.245 1.565 1.00 53.11 C ATOM 0 H ALA A 111 9.795 3.122 2.823 1.00 1.20 H new ATOM 0 HA ALA A 111 11.762 5.107 3.513 1.00 52.13 H new ATOM 0 HB1 ALA A 111 12.293 5.003 1.100 1.00 53.11 H new ATOM 0 HB2 ALA A 111 12.275 3.392 1.856 1.00 53.11 H new ATOM 0 HB3 ALA A 111 10.902 3.920 0.855 1.00 53.11 H new ATOM 702 N ASP A 112 10.698 7.182 2.895 1.00 65.43 N ATOM 703 CA ASP A 112 10.139 8.467 2.570 1.00 31.13 C ATOM 704 C ASP A 112 11.087 9.083 1.584 1.00 33.04 C ATOM 705 O ASP A 112 11.962 9.873 2.020 1.00 34.04 O ATOM 706 CB ASP A 112 10.067 9.398 3.808 1.00 24.35 C ATOM 707 CG ASP A 112 9.270 8.865 4.968 1.00 63.21 C ATOM 708 OD1 ASP A 112 9.873 8.288 5.898 1.00 2.15 O ATOM 709 OD2 ASP A 112 8.047 9.060 5.009 1.00 23.13 O ATOM 710 OXT ASP A 112 11.067 8.697 0.398 1.00 39.20 O ATOM 0 H ASP A 112 11.499 7.225 3.525 1.00 65.43 H new ATOM 0 HA ASP A 112 9.125 8.344 2.188 1.00 31.13 H new ATOM 0 HB2 ASP A 112 11.082 9.601 4.149 1.00 24.35 H new ATOM 0 HB3 ASP A 112 9.637 10.351 3.501 1.00 24.35 H new TER 715 ASP A 112