USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 351 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 180:sc= 0 (180deg=0) 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 180:sc= 0 USER MOD Single : A 90 ASN : amide:sc= 0.823 K(o=0.82,f=0) USER MOD Single : A 92 HIS : no HD1:sc= -0.487 X(o=-0.49,f=-0.058) USER MOD Single : A 93 ASN : amide:sc= -0.0572 K(o=-0.057,f=-1.9!) USER MOD Single : A 95 SER OG : rot 180:sc= 0.963 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.12 USER MOD Single : A 108 TYR OH : rot 0:sc= -0.578 USER MOD Single : A 109 HIS :FLIP no HE2:sc= 0.147 F(o=-0.73,f=0.15) USER MOD Single : A 112 THR OG1 : rot 134:sc= 0.474 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 17.324 23.230 -12.016 1.00 11.00 N ATOM 2 CA MET A 65 17.416 24.169 -10.902 1.00 43.05 C ATOM 3 C MET A 65 16.011 24.454 -10.422 1.00 24.33 C ATOM 4 O MET A 65 15.099 24.579 -11.247 1.00 65.34 O ATOM 5 CB MET A 65 18.121 25.467 -11.335 1.00 5.34 C ATOM 6 CG MET A 65 18.349 26.462 -10.204 1.00 44.33 C ATOM 7 SD MET A 65 19.144 27.987 -10.752 1.00 54.22 S ATOM 8 CE MET A 65 19.317 28.839 -9.183 1.00 62.14 C ATOM 0 HA MET A 65 18.009 23.738 -10.095 1.00 43.05 H new ATOM 0 HB2 MET A 65 19.083 25.213 -11.780 1.00 5.34 H new ATOM 0 HB3 MET A 65 17.527 25.948 -12.112 1.00 5.34 H new ATOM 0 HG2 MET A 65 17.392 26.704 -9.742 1.00 44.33 H new ATOM 0 HG3 MET A 65 18.964 25.994 -9.435 1.00 44.33 H new ATOM 0 HE1 MET A 65 19.794 29.806 -9.345 1.00 62.14 H new ATOM 0 HE2 MET A 65 18.332 28.990 -8.740 1.00 62.14 H new ATOM 0 HE3 MET A 65 19.930 28.240 -8.509 1.00 62.14 H new ATOM 18 N SER A 66 15.839 24.533 -9.102 1.00 33.13 N ATOM 19 CA SER A 66 14.542 24.719 -8.463 1.00 31.52 C ATOM 20 C SER A 66 13.687 23.463 -8.584 1.00 42.32 C ATOM 21 O SER A 66 12.936 23.269 -9.553 1.00 43.21 O ATOM 22 CB SER A 66 13.830 25.996 -8.947 1.00 55.33 C ATOM 23 OG SER A 66 14.667 27.138 -8.719 1.00 2.32 O ATOM 0 H SER A 66 16.611 24.468 -8.439 1.00 33.13 H new ATOM 0 HA SER A 66 14.713 24.876 -7.398 1.00 31.52 H new ATOM 0 HB2 SER A 66 13.596 25.912 -10.008 1.00 55.33 H new ATOM 0 HB3 SER A 66 12.883 26.117 -8.420 1.00 55.33 H new ATOM 0 HG SER A 66 14.209 27.947 -9.031 1.00 2.32 H new ATOM 29 N GLY A 67 13.838 22.598 -7.600 1.00 43.31 N ATOM 30 CA GLY A 67 13.167 21.323 -7.586 1.00 24.11 C ATOM 31 C GLY A 67 11.756 21.415 -7.073 1.00 73.31 C ATOM 32 O GLY A 67 11.426 20.862 -6.014 1.00 71.21 O ATOM 0 H GLY A 67 14.432 22.765 -6.788 1.00 43.31 H new ATOM 0 HA2 GLY A 67 13.156 20.912 -8.595 1.00 24.11 H new ATOM 0 HA3 GLY A 67 13.731 20.627 -6.964 1.00 24.11 H new ATOM 36 N SER A 68 10.936 22.126 -7.803 1.00 34.54 N ATOM 37 CA SER A 68 9.546 22.279 -7.492 1.00 72.22 C ATOM 38 C SER A 68 8.852 20.926 -7.643 1.00 24.20 C ATOM 39 O SER A 68 8.956 20.280 -8.694 1.00 41.41 O ATOM 40 CB SER A 68 8.943 23.287 -8.461 1.00 30.43 C ATOM 41 OG SER A 68 9.734 24.474 -8.504 1.00 73.54 O ATOM 0 H SER A 68 11.225 22.623 -8.646 1.00 34.54 H new ATOM 0 HA SER A 68 9.417 22.634 -6.469 1.00 72.22 H new ATOM 0 HB2 SER A 68 8.879 22.849 -9.457 1.00 30.43 H new ATOM 0 HB3 SER A 68 7.926 23.532 -8.154 1.00 30.43 H new ATOM 0 HG SER A 68 9.334 25.111 -9.132 1.00 73.54 H new ATOM 47 N GLY A 69 8.211 20.482 -6.602 1.00 14.42 N ATOM 48 CA GLY A 69 7.517 19.236 -6.649 1.00 63.12 C ATOM 49 C GLY A 69 6.072 19.459 -6.945 1.00 32.22 C ATOM 50 O GLY A 69 5.677 19.483 -8.109 1.00 62.12 O ATOM 0 H GLY A 69 8.156 20.969 -5.708 1.00 14.42 H new ATOM 0 HA2 GLY A 69 7.957 18.595 -7.413 1.00 63.12 H new ATOM 0 HA3 GLY A 69 7.624 18.716 -5.697 1.00 63.12 H new ATOM 54 N ARG A 70 5.308 19.697 -5.888 1.00 51.14 N ATOM 55 CA ARG A 70 3.871 19.924 -5.946 1.00 5.44 C ATOM 56 C ARG A 70 3.120 18.818 -6.655 1.00 71.31 C ATOM 57 O ARG A 70 2.807 18.907 -7.854 1.00 10.24 O ATOM 58 CB ARG A 70 3.509 21.284 -6.496 1.00 32.33 C ATOM 59 CG ARG A 70 4.043 22.421 -5.654 1.00 75.24 C ATOM 60 CD ARG A 70 3.343 23.687 -6.008 1.00 12.11 C ATOM 61 NE ARG A 70 3.842 24.852 -5.259 1.00 61.42 N ATOM 62 CZ ARG A 70 3.201 26.025 -5.155 1.00 12.02 C ATOM 63 NH1 ARG A 70 1.991 26.169 -5.685 1.00 53.43 N ATOM 64 NH2 ARG A 70 3.758 27.041 -4.504 1.00 33.12 N ATOM 0 H ARG A 70 5.682 19.739 -4.940 1.00 51.14 H new ATOM 0 HA ARG A 70 3.542 19.907 -4.907 1.00 5.44 H new ATOM 0 HB2 ARG A 70 3.898 21.376 -7.510 1.00 32.33 H new ATOM 0 HB3 ARG A 70 2.424 21.366 -6.563 1.00 32.33 H new ATOM 0 HG2 ARG A 70 3.900 22.200 -4.596 1.00 75.24 H new ATOM 0 HG3 ARG A 70 5.115 22.531 -5.815 1.00 75.24 H new ATOM 0 HD2 ARG A 70 3.458 23.873 -7.076 1.00 12.11 H new ATOM 0 HD3 ARG A 70 2.276 23.570 -5.818 1.00 12.11 H new ATOM 0 HE ARG A 70 4.740 24.760 -4.785 1.00 61.42 H new ATOM 0 HH11 ARG A 70 1.551 25.387 -6.170 1.00 53.43 H new ATOM 0 HH12 ARG A 70 1.503 27.061 -5.606 1.00 53.43 H new ATOM 0 HH21 ARG A 70 4.679 26.931 -4.080 1.00 33.12 H new ATOM 0 HH22 ARG A 70 3.265 27.931 -4.429 1.00 33.12 H new ATOM 78 N GLY A 71 2.856 17.778 -5.930 1.00 3.33 N ATOM 79 CA GLY A 71 2.187 16.649 -6.477 1.00 74.01 C ATOM 80 C GLY A 71 1.464 15.907 -5.404 1.00 22.45 C ATOM 81 O GLY A 71 1.183 16.473 -4.343 1.00 52.31 O ATOM 0 H GLY A 71 3.099 17.691 -4.943 1.00 3.33 H new ATOM 0 HA2 GLY A 71 1.483 16.971 -7.244 1.00 74.01 H new ATOM 0 HA3 GLY A 71 2.907 15.990 -6.962 1.00 74.01 H new ATOM 85 N ARG A 72 1.196 14.660 -5.640 1.00 2.15 N ATOM 86 CA ARG A 72 0.481 13.859 -4.695 1.00 13.14 C ATOM 87 C ARG A 72 1.431 13.212 -3.726 1.00 53.12 C ATOM 88 O ARG A 72 2.259 12.381 -4.113 1.00 5.21 O ATOM 89 CB ARG A 72 -0.347 12.773 -5.387 1.00 33.52 C ATOM 90 CG ARG A 72 -1.379 13.294 -6.365 1.00 42.43 C ATOM 91 CD ARG A 72 -2.333 12.189 -6.792 1.00 12.32 C ATOM 92 NE ARG A 72 -3.079 11.656 -5.635 1.00 65.11 N ATOM 93 CZ ARG A 72 -4.291 11.092 -5.678 1.00 31.23 C ATOM 94 NH1 ARG A 72 -4.904 10.888 -6.845 1.00 61.45 N ATOM 95 NH2 ARG A 72 -4.878 10.712 -4.543 1.00 21.13 N ATOM 0 H ARG A 72 1.466 14.169 -6.492 1.00 2.15 H new ATOM 0 HA ARG A 72 -0.196 14.523 -4.158 1.00 13.14 H new ATOM 0 HB2 ARG A 72 0.329 12.101 -5.916 1.00 33.52 H new ATOM 0 HB3 ARG A 72 -0.854 12.181 -4.625 1.00 33.52 H new ATOM 0 HG2 ARG A 72 -1.941 14.108 -5.907 1.00 42.43 H new ATOM 0 HG3 ARG A 72 -0.879 13.706 -7.241 1.00 42.43 H new ATOM 0 HD2 ARG A 72 -3.033 12.574 -7.534 1.00 12.32 H new ATOM 0 HD3 ARG A 72 -1.773 11.385 -7.270 1.00 12.32 H new ATOM 0 HE ARG A 72 -2.630 11.724 -4.722 1.00 65.11 H new ATOM 0 HH11 ARG A 72 -4.448 11.163 -7.715 1.00 61.45 H new ATOM 0 HH12 ARG A 72 -5.828 10.457 -6.867 1.00 61.45 H new ATOM 0 HH21 ARG A 72 -4.403 10.852 -3.651 1.00 21.13 H new ATOM 0 HH22 ARG A 72 -5.802 10.281 -4.566 1.00 21.13 H new ATOM 109 N GLY A 73 1.317 13.586 -2.474 1.00 45.13 N ATOM 110 CA GLY A 73 2.090 12.958 -1.428 1.00 51.31 C ATOM 111 C GLY A 73 1.416 11.680 -1.004 1.00 12.23 C ATOM 112 O GLY A 73 0.992 11.525 0.152 1.00 2.00 O ATOM 0 H GLY A 73 0.693 14.326 -2.153 1.00 45.13 H new ATOM 0 HA2 GLY A 73 3.099 12.749 -1.783 1.00 51.31 H new ATOM 0 HA3 GLY A 73 2.184 13.632 -0.576 1.00 51.31 H new ATOM 116 N ALA A 74 1.294 10.788 -1.945 1.00 32.50 N ATOM 117 CA ALA A 74 0.617 9.543 -1.786 1.00 11.14 C ATOM 118 C ALA A 74 1.147 8.583 -2.812 1.00 42.10 C ATOM 119 O ALA A 74 2.107 8.894 -3.529 1.00 20.41 O ATOM 120 CB ALA A 74 -0.884 9.732 -1.980 1.00 45.34 C ATOM 0 H ALA A 74 1.681 10.918 -2.880 1.00 32.50 H new ATOM 0 HA ALA A 74 0.787 9.154 -0.782 1.00 11.14 H new ATOM 0 HB1 ALA A 74 -1.390 8.775 -1.856 1.00 45.34 H new ATOM 0 HB2 ALA A 74 -1.260 10.440 -1.241 1.00 45.34 H new ATOM 0 HB3 ALA A 74 -1.076 10.117 -2.982 1.00 45.34 H new ATOM 126 N ILE A 75 0.523 7.457 -2.903 1.00 23.15 N ATOM 127 CA ILE A 75 0.926 6.427 -3.807 1.00 61.02 C ATOM 128 C ILE A 75 0.002 6.473 -5.011 1.00 1.20 C ATOM 129 O ILE A 75 -1.155 6.918 -4.889 1.00 21.12 O ATOM 130 CB ILE A 75 0.800 5.063 -3.086 1.00 70.32 C ATOM 131 CG1 ILE A 75 1.542 5.148 -1.752 1.00 2.44 C ATOM 132 CG2 ILE A 75 1.378 3.933 -3.942 1.00 33.41 C ATOM 133 CD1 ILE A 75 1.263 4.017 -0.812 1.00 11.33 C ATOM 0 H ILE A 75 -0.296 7.220 -2.343 1.00 23.15 H new ATOM 0 HA ILE A 75 1.957 6.565 -4.131 1.00 61.02 H new ATOM 0 HB ILE A 75 -0.254 4.841 -2.916 1.00 70.32 H new ATOM 0 HG12 ILE A 75 2.614 5.184 -1.949 1.00 2.44 H new ATOM 0 HG13 ILE A 75 1.276 6.085 -1.262 1.00 2.44 H new ATOM 0 HG21 ILE A 75 1.276 2.986 -3.411 1.00 33.41 H new ATOM 0 HG22 ILE A 75 0.837 3.879 -4.887 1.00 33.41 H new ATOM 0 HG23 ILE A 75 2.432 4.128 -4.138 1.00 33.41 H new ATOM 0 HD11 ILE A 75 1.831 4.159 0.107 1.00 11.33 H new ATOM 0 HD12 ILE A 75 0.198 3.991 -0.580 1.00 11.33 H new ATOM 0 HD13 ILE A 75 1.556 3.076 -1.278 1.00 11.33 H new ATOM 145 N ASP A 76 0.502 6.064 -6.155 1.00 31.42 N ATOM 146 CA ASP A 76 -0.295 5.992 -7.378 1.00 72.12 C ATOM 147 C ASP A 76 -1.476 5.032 -7.197 1.00 41.45 C ATOM 148 O ASP A 76 -1.490 4.215 -6.257 1.00 12.33 O ATOM 149 CB ASP A 76 0.588 5.552 -8.576 1.00 71.32 C ATOM 150 CG ASP A 76 -0.178 5.440 -9.889 1.00 75.24 C ATOM 151 OD1 ASP A 76 -0.572 6.480 -10.455 1.00 55.43 O ATOM 152 OD2 ASP A 76 -0.419 4.325 -10.361 1.00 11.52 O ATOM 0 H ASP A 76 1.472 5.770 -6.273 1.00 31.42 H new ATOM 0 HA ASP A 76 -0.692 6.985 -7.589 1.00 72.12 H new ATOM 0 HB2 ASP A 76 1.401 6.267 -8.699 1.00 71.32 H new ATOM 0 HB3 ASP A 76 1.043 4.588 -8.347 1.00 71.32 H new ATOM 157 N ARG A 77 -2.470 5.156 -8.065 1.00 2.23 N ATOM 158 CA ARG A 77 -3.635 4.285 -8.066 1.00 64.13 C ATOM 159 C ARG A 77 -3.204 2.843 -8.248 1.00 1.14 C ATOM 160 O ARG A 77 -3.772 1.924 -7.650 1.00 50.21 O ATOM 161 CB ARG A 77 -4.610 4.719 -9.150 1.00 52.15 C ATOM 162 CG ARG A 77 -5.124 6.118 -8.910 1.00 23.31 C ATOM 163 CD ARG A 77 -6.103 6.583 -9.972 1.00 73.43 C ATOM 164 NE ARG A 77 -7.261 5.688 -10.123 1.00 73.21 N ATOM 165 CZ ARG A 77 -8.543 6.078 -10.184 1.00 24.31 C ATOM 166 NH1 ARG A 77 -8.887 7.325 -9.884 1.00 41.55 N ATOM 167 NH2 ARG A 77 -9.482 5.193 -10.491 1.00 63.34 N ATOM 0 H ARG A 77 -2.490 5.870 -8.794 1.00 2.23 H new ATOM 0 HA ARG A 77 -4.147 4.362 -7.107 1.00 64.13 H new ATOM 0 HB2 ARG A 77 -4.118 4.674 -10.122 1.00 52.15 H new ATOM 0 HB3 ARG A 77 -5.449 4.024 -9.185 1.00 52.15 H new ATOM 0 HG2 ARG A 77 -5.609 6.158 -7.935 1.00 23.31 H new ATOM 0 HG3 ARG A 77 -4.281 6.808 -8.875 1.00 23.31 H new ATOM 0 HD2 ARG A 77 -6.455 7.583 -9.720 1.00 73.43 H new ATOM 0 HD3 ARG A 77 -5.584 6.660 -10.927 1.00 73.43 H new ATOM 0 HE ARG A 77 -7.073 4.687 -10.187 1.00 73.21 H new ATOM 0 HH11 ARG A 77 -8.173 7.998 -9.604 1.00 41.55 H new ATOM 0 HH12 ARG A 77 -9.865 7.610 -9.934 1.00 41.55 H new ATOM 0 HH21 ARG A 77 -9.227 4.223 -10.679 1.00 63.34 H new ATOM 0 HH22 ARG A 77 -10.459 5.482 -10.539 1.00 63.34 H new ATOM 181 N GLU A 78 -2.187 2.655 -9.049 1.00 2.13 N ATOM 182 CA GLU A 78 -1.554 1.383 -9.187 1.00 63.21 C ATOM 183 C GLU A 78 -0.417 1.285 -8.196 1.00 25.35 C ATOM 184 O GLU A 78 0.753 1.531 -8.518 1.00 0.01 O ATOM 185 CB GLU A 78 -1.082 1.113 -10.615 1.00 22.15 C ATOM 186 CG GLU A 78 -2.180 0.652 -11.542 1.00 75.12 C ATOM 187 CD GLU A 78 -2.679 -0.720 -11.164 1.00 2.05 C ATOM 188 OE1 GLU A 78 -3.464 -0.846 -10.208 1.00 0.51 O ATOM 189 OE2 GLU A 78 -2.285 -1.707 -11.822 1.00 55.35 O ATOM 0 H GLU A 78 -1.777 3.390 -9.625 1.00 2.13 H new ATOM 0 HA GLU A 78 -2.290 0.609 -8.970 1.00 63.21 H new ATOM 0 HB2 GLU A 78 -0.636 2.022 -11.019 1.00 22.15 H new ATOM 0 HB3 GLU A 78 -0.297 0.357 -10.592 1.00 22.15 H new ATOM 0 HG2 GLU A 78 -3.006 1.362 -11.512 1.00 75.12 H new ATOM 0 HG3 GLU A 78 -1.810 0.637 -12.567 1.00 75.12 H new ATOM 196 N GLN A 79 -0.789 0.980 -6.979 1.00 12.05 N ATOM 197 CA GLN A 79 0.124 0.866 -5.859 1.00 34.24 C ATOM 198 C GLN A 79 1.203 -0.149 -6.119 1.00 24.01 C ATOM 199 O GLN A 79 2.387 0.128 -5.911 1.00 61.34 O ATOM 200 CB GLN A 79 -0.642 0.504 -4.608 1.00 51.03 C ATOM 201 CG GLN A 79 -1.567 1.593 -4.143 1.00 35.23 C ATOM 202 CD GLN A 79 -2.341 1.203 -2.926 1.00 64.42 C ATOM 203 OE1 GLN A 79 -3.456 0.681 -3.020 1.00 63.23 O ATOM 204 NE2 GLN A 79 -1.759 1.405 -1.787 1.00 32.54 N ATOM 0 H GLN A 79 -1.761 0.798 -6.728 1.00 12.05 H new ATOM 0 HA GLN A 79 0.609 1.833 -5.723 1.00 34.24 H new ATOM 0 HB2 GLN A 79 -1.221 -0.401 -4.794 1.00 51.03 H new ATOM 0 HB3 GLN A 79 0.065 0.272 -3.811 1.00 51.03 H new ATOM 0 HG2 GLN A 79 -0.988 2.491 -3.929 1.00 35.23 H new ATOM 0 HG3 GLN A 79 -2.260 1.844 -4.946 1.00 35.23 H new ATOM 0 HE21 GLN A 79 -0.837 1.840 -1.756 1.00 32.54 H new ATOM 0 HE22 GLN A 79 -2.223 1.129 -0.921 1.00 32.54 H new ATOM 213 N SER A 80 0.802 -1.300 -6.617 1.00 43.05 N ATOM 214 CA SER A 80 1.718 -2.366 -6.913 1.00 45.11 C ATOM 215 C SER A 80 2.746 -1.897 -7.958 1.00 0.52 C ATOM 216 O SER A 80 3.950 -2.143 -7.826 1.00 3.15 O ATOM 217 CB SER A 80 0.928 -3.568 -7.414 1.00 64.04 C ATOM 218 OG SER A 80 -0.132 -3.876 -6.509 1.00 51.04 O ATOM 0 H SER A 80 -0.172 -1.517 -6.826 1.00 43.05 H new ATOM 0 HA SER A 80 2.265 -2.655 -6.015 1.00 45.11 H new ATOM 0 HB2 SER A 80 0.521 -3.358 -8.403 1.00 64.04 H new ATOM 0 HB3 SER A 80 1.589 -4.429 -7.517 1.00 64.04 H new ATOM 0 HG SER A 80 -0.633 -4.649 -6.843 1.00 51.04 H new ATOM 224 N ALA A 81 2.267 -1.146 -8.940 1.00 2.20 N ATOM 225 CA ALA A 81 3.110 -0.631 -9.994 1.00 14.31 C ATOM 226 C ALA A 81 4.097 0.381 -9.443 1.00 22.24 C ATOM 227 O ALA A 81 5.276 0.375 -9.818 1.00 44.34 O ATOM 228 CB ALA A 81 2.276 -0.005 -11.086 1.00 73.54 C ATOM 0 H ALA A 81 1.286 -0.881 -9.023 1.00 2.20 H new ATOM 0 HA ALA A 81 3.668 -1.465 -10.419 1.00 14.31 H new ATOM 0 HB1 ALA A 81 2.930 0.377 -11.870 1.00 73.54 H new ATOM 0 HB2 ALA A 81 1.605 -0.754 -11.506 1.00 73.54 H new ATOM 0 HB3 ALA A 81 1.690 0.815 -10.671 1.00 73.54 H new ATOM 234 N ALA A 82 3.619 1.207 -8.534 1.00 61.15 N ATOM 235 CA ALA A 82 4.423 2.231 -7.897 1.00 41.21 C ATOM 236 C ALA A 82 5.559 1.602 -7.088 1.00 41.44 C ATOM 237 O ALA A 82 6.702 2.087 -7.115 1.00 24.11 O ATOM 238 CB ALA A 82 3.543 3.103 -7.014 1.00 65.14 C ATOM 0 H ALA A 82 2.651 1.186 -8.213 1.00 61.15 H new ATOM 0 HA ALA A 82 4.872 2.857 -8.668 1.00 41.21 H new ATOM 0 HB1 ALA A 82 4.153 3.871 -6.538 1.00 65.14 H new ATOM 0 HB2 ALA A 82 2.773 3.577 -7.623 1.00 65.14 H new ATOM 0 HB3 ALA A 82 3.072 2.487 -6.248 1.00 65.14 H new ATOM 244 N ILE A 83 5.247 0.519 -6.385 1.00 5.11 N ATOM 245 CA ILE A 83 6.241 -0.206 -5.603 1.00 33.13 C ATOM 246 C ILE A 83 7.299 -0.819 -6.534 1.00 44.33 C ATOM 247 O ILE A 83 8.492 -0.695 -6.283 1.00 40.24 O ATOM 248 CB ILE A 83 5.604 -1.315 -4.715 1.00 61.14 C ATOM 249 CG1 ILE A 83 4.552 -0.711 -3.774 1.00 21.54 C ATOM 250 CG2 ILE A 83 6.685 -2.029 -3.900 1.00 33.33 C ATOM 251 CD1 ILE A 83 3.807 -1.736 -2.941 1.00 73.35 C ATOM 0 H ILE A 83 4.308 0.122 -6.341 1.00 5.11 H new ATOM 0 HA ILE A 83 6.713 0.513 -4.933 1.00 33.13 H new ATOM 0 HB ILE A 83 5.116 -2.040 -5.367 1.00 61.14 H new ATOM 0 HG12 ILE A 83 5.041 -0.002 -3.106 1.00 21.54 H new ATOM 0 HG13 ILE A 83 3.832 -0.146 -4.366 1.00 21.54 H new ATOM 0 HG21 ILE A 83 6.225 -2.802 -3.284 1.00 33.33 H new ATOM 0 HG22 ILE A 83 7.408 -2.486 -4.576 1.00 33.33 H new ATOM 0 HG23 ILE A 83 7.193 -1.308 -3.259 1.00 33.33 H new ATOM 0 HD11 ILE A 83 3.083 -1.229 -2.303 1.00 73.35 H new ATOM 0 HD12 ILE A 83 3.287 -2.432 -3.600 1.00 73.35 H new ATOM 0 HD13 ILE A 83 4.515 -2.285 -2.320 1.00 73.35 H new ATOM 263 N ARG A 84 6.846 -1.441 -7.627 1.00 71.15 N ATOM 264 CA ARG A 84 7.746 -2.040 -8.630 1.00 3.34 C ATOM 265 C ARG A 84 8.688 -0.976 -9.208 1.00 14.44 C ATOM 266 O ARG A 84 9.903 -1.189 -9.330 1.00 30.53 O ATOM 267 CB ARG A 84 6.917 -2.696 -9.738 1.00 1.40 C ATOM 268 CG ARG A 84 6.086 -3.853 -9.226 1.00 51.11 C ATOM 269 CD ARG A 84 4.916 -4.194 -10.135 1.00 33.41 C ATOM 270 NE ARG A 84 5.232 -5.042 -11.295 1.00 14.51 N ATOM 271 CZ ARG A 84 4.693 -4.869 -12.510 1.00 45.32 C ATOM 272 NH1 ARG A 84 4.354 -3.647 -12.914 1.00 62.40 N ATOM 273 NH2 ARG A 84 4.592 -5.896 -13.367 1.00 33.04 N ATOM 0 H ARG A 84 5.855 -1.546 -7.845 1.00 71.15 H new ATOM 0 HA ARG A 84 8.358 -2.805 -8.152 1.00 3.34 H new ATOM 0 HB2 ARG A 84 6.260 -1.951 -10.187 1.00 1.40 H new ATOM 0 HB3 ARG A 84 7.583 -3.050 -10.525 1.00 1.40 H new ATOM 0 HG2 ARG A 84 6.723 -4.731 -9.119 1.00 51.11 H new ATOM 0 HG3 ARG A 84 5.708 -3.610 -8.233 1.00 51.11 H new ATOM 0 HD2 ARG A 84 4.152 -4.695 -9.540 1.00 33.41 H new ATOM 0 HD3 ARG A 84 4.479 -3.264 -10.497 1.00 33.41 H new ATOM 0 HE ARG A 84 5.898 -5.804 -11.168 1.00 14.51 H new ATOM 0 HH11 ARG A 84 4.505 -2.847 -12.300 1.00 62.40 H new ATOM 0 HH12 ARG A 84 3.944 -3.511 -13.838 1.00 62.40 H new ATOM 0 HH21 ARG A 84 4.927 -6.821 -13.097 1.00 33.04 H new ATOM 0 HH22 ARG A 84 4.180 -5.752 -14.289 1.00 33.04 H new ATOM 287 N GLU A 85 8.128 0.183 -9.511 1.00 3.21 N ATOM 288 CA GLU A 85 8.891 1.304 -10.018 1.00 34.22 C ATOM 289 C GLU A 85 9.915 1.808 -9.012 1.00 5.11 C ATOM 290 O GLU A 85 11.058 2.112 -9.383 1.00 15.53 O ATOM 291 CB GLU A 85 7.972 2.431 -10.450 1.00 1.11 C ATOM 292 CG GLU A 85 7.280 2.172 -11.768 1.00 42.24 C ATOM 293 CD GLU A 85 8.276 2.024 -12.887 1.00 23.45 C ATOM 294 OE1 GLU A 85 8.936 3.031 -13.242 1.00 0.22 O ATOM 295 OE2 GLU A 85 8.425 0.923 -13.437 1.00 64.35 O ATOM 0 H GLU A 85 7.130 0.370 -9.411 1.00 3.21 H new ATOM 0 HA GLU A 85 9.441 0.945 -10.888 1.00 34.22 H new ATOM 0 HB2 GLU A 85 7.219 2.591 -9.678 1.00 1.11 H new ATOM 0 HB3 GLU A 85 8.550 3.352 -10.527 1.00 1.11 H new ATOM 0 HG2 GLU A 85 6.676 1.267 -11.693 1.00 42.24 H new ATOM 0 HG3 GLU A 85 6.598 2.993 -11.991 1.00 42.24 H new ATOM 302 N TRP A 86 9.523 1.870 -7.752 1.00 50.52 N ATOM 303 CA TRP A 86 10.395 2.316 -6.686 1.00 20.13 C ATOM 304 C TRP A 86 11.520 1.314 -6.511 1.00 42.40 C ATOM 305 O TRP A 86 12.691 1.688 -6.337 1.00 15.32 O ATOM 306 CB TRP A 86 9.575 2.454 -5.399 1.00 4.21 C ATOM 307 CG TRP A 86 10.357 2.792 -4.162 1.00 60.14 C ATOM 308 CD1 TRP A 86 10.568 4.029 -3.634 1.00 65.34 C ATOM 309 CD2 TRP A 86 11.002 1.866 -3.281 1.00 55.13 C ATOM 310 NE1 TRP A 86 11.327 3.929 -2.501 1.00 35.35 N ATOM 311 CE2 TRP A 86 11.604 2.611 -2.261 1.00 52.32 C ATOM 312 CE3 TRP A 86 11.131 0.474 -3.272 1.00 34.31 C ATOM 313 CZ2 TRP A 86 12.330 2.017 -1.240 1.00 54.44 C ATOM 314 CZ3 TRP A 86 11.852 -0.113 -2.256 1.00 10.03 C ATOM 315 CH2 TRP A 86 12.442 0.659 -1.254 1.00 53.34 C ATOM 0 H TRP A 86 8.587 1.611 -7.441 1.00 50.52 H new ATOM 0 HA TRP A 86 10.831 3.285 -6.927 1.00 20.13 H new ATOM 0 HB2 TRP A 86 8.820 3.226 -5.552 1.00 4.21 H new ATOM 0 HB3 TRP A 86 9.044 1.518 -5.226 1.00 4.21 H new ATOM 0 HD1 TRP A 86 10.192 4.953 -4.049 1.00 65.34 H new ATOM 0 HE1 TRP A 86 11.637 4.712 -1.926 1.00 35.35 H new ATOM 0 HE3 TRP A 86 10.675 -0.128 -4.045 1.00 34.31 H new ATOM 0 HZ2 TRP A 86 12.790 2.609 -0.462 1.00 54.44 H new ATOM 0 HZ3 TRP A 86 11.963 -1.187 -2.234 1.00 10.03 H new ATOM 0 HH2 TRP A 86 13.001 0.168 -0.471 1.00 53.34 H new ATOM 326 N ALA A 87 11.158 0.047 -6.587 1.00 73.14 N ATOM 327 CA ALA A 87 12.083 -1.054 -6.467 1.00 12.33 C ATOM 328 C ALA A 87 13.158 -0.960 -7.524 1.00 64.04 C ATOM 329 O ALA A 87 14.336 -1.107 -7.231 1.00 3.50 O ATOM 330 CB ALA A 87 11.343 -2.365 -6.591 1.00 54.22 C ATOM 0 H ALA A 87 10.193 -0.247 -6.737 1.00 73.14 H new ATOM 0 HA ALA A 87 12.558 -1.006 -5.487 1.00 12.33 H new ATOM 0 HB1 ALA A 87 12.048 -3.191 -6.499 1.00 54.22 H new ATOM 0 HB2 ALA A 87 10.595 -2.437 -5.801 1.00 54.22 H new ATOM 0 HB3 ALA A 87 10.851 -2.414 -7.562 1.00 54.22 H new ATOM 336 N ARG A 88 12.754 -0.672 -8.741 1.00 62.12 N ATOM 337 CA ARG A 88 13.698 -0.534 -9.839 1.00 53.32 C ATOM 338 C ARG A 88 14.551 0.729 -9.683 1.00 74.53 C ATOM 339 O ARG A 88 15.737 0.729 -10.033 1.00 3.41 O ATOM 340 CB ARG A 88 13.000 -0.551 -11.199 1.00 2.55 C ATOM 341 CG ARG A 88 12.308 -1.866 -11.552 1.00 74.34 C ATOM 342 CD ARG A 88 13.273 -3.053 -11.526 1.00 61.43 C ATOM 343 NE ARG A 88 14.487 -2.811 -12.331 1.00 43.21 N ATOM 344 CZ ARG A 88 14.899 -3.542 -13.370 1.00 21.13 C ATOM 345 NH1 ARG A 88 14.146 -4.533 -13.838 1.00 34.24 N ATOM 346 NH2 ARG A 88 16.070 -3.265 -13.943 1.00 65.33 N ATOM 0 H ARG A 88 11.778 -0.528 -9.000 1.00 62.12 H new ATOM 0 HA ARG A 88 14.359 -1.400 -9.799 1.00 53.32 H new ATOM 0 HB2 ARG A 88 12.260 0.249 -11.221 1.00 2.55 H new ATOM 0 HB3 ARG A 88 13.736 -0.326 -11.971 1.00 2.55 H new ATOM 0 HG2 ARG A 88 11.494 -2.046 -10.849 1.00 74.34 H new ATOM 0 HG3 ARG A 88 11.861 -1.785 -12.543 1.00 74.34 H new ATOM 0 HD2 ARG A 88 13.560 -3.262 -10.495 1.00 61.43 H new ATOM 0 HD3 ARG A 88 12.763 -3.940 -11.901 1.00 61.43 H new ATOM 0 HE ARG A 88 15.064 -2.012 -12.069 1.00 43.21 H new ATOM 0 HH11 ARG A 88 13.247 -4.739 -13.403 1.00 34.24 H new ATOM 0 HH12 ARG A 88 14.468 -5.087 -14.632 1.00 34.24 H new ATOM 0 HH21 ARG A 88 16.643 -2.500 -13.587 1.00 65.33 H new ATOM 0 HH22 ARG A 88 16.393 -3.818 -14.737 1.00 65.33 H new ATOM 360 N ARG A 89 13.949 1.792 -9.148 1.00 31.42 N ATOM 361 CA ARG A 89 14.667 3.034 -8.879 1.00 40.44 C ATOM 362 C ARG A 89 15.771 2.842 -7.861 1.00 54.31 C ATOM 363 O ARG A 89 16.848 3.400 -7.981 1.00 30.12 O ATOM 364 CB ARG A 89 13.719 4.125 -8.411 1.00 2.53 C ATOM 365 CG ARG A 89 13.004 4.797 -9.551 1.00 43.12 C ATOM 366 CD ARG A 89 12.195 5.963 -9.071 1.00 2.23 C ATOM 367 NE ARG A 89 10.854 5.590 -8.567 1.00 30.23 N ATOM 368 CZ ARG A 89 10.279 6.056 -7.431 1.00 34.42 C ATOM 369 NH1 ARG A 89 10.996 6.719 -6.524 1.00 64.40 N ATOM 370 NH2 ARG A 89 8.980 5.842 -7.215 1.00 4.42 N ATOM 0 H ARG A 89 12.962 1.815 -8.892 1.00 31.42 H new ATOM 0 HA ARG A 89 15.124 3.341 -9.820 1.00 40.44 H new ATOM 0 HB2 ARG A 89 12.985 3.696 -7.729 1.00 2.53 H new ATOM 0 HB3 ARG A 89 14.279 4.871 -7.848 1.00 2.53 H new ATOM 0 HG2 ARG A 89 13.730 5.135 -10.291 1.00 43.12 H new ATOM 0 HG3 ARG A 89 12.352 4.079 -10.049 1.00 43.12 H new ATOM 0 HD2 ARG A 89 12.743 6.472 -8.278 1.00 2.23 H new ATOM 0 HD3 ARG A 89 12.081 6.676 -9.888 1.00 2.23 H new ATOM 0 HE ARG A 89 10.316 4.925 -9.122 1.00 30.23 H new ATOM 0 HH11 ARG A 89 11.991 6.882 -6.680 1.00 64.40 H new ATOM 0 HH12 ARG A 89 10.550 7.064 -5.674 1.00 64.40 H new ATOM 0 HH21 ARG A 89 8.426 5.331 -7.902 1.00 4.42 H new ATOM 0 HH22 ARG A 89 8.541 6.190 -6.363 1.00 4.42 H new ATOM 384 N ASN A 90 15.498 2.027 -6.881 1.00 53.43 N ATOM 385 CA ASN A 90 16.440 1.785 -5.809 1.00 34.41 C ATOM 386 C ASN A 90 17.388 0.633 -6.110 1.00 74.40 C ATOM 387 O ASN A 90 18.538 0.632 -5.667 1.00 73.21 O ATOM 388 CB ASN A 90 15.692 1.562 -4.501 1.00 75.55 C ATOM 389 CG ASN A 90 15.166 2.854 -3.900 1.00 15.10 C ATOM 390 OD1 ASN A 90 15.831 3.488 -3.076 1.00 64.32 O ATOM 391 ND2 ASN A 90 13.992 3.254 -4.298 1.00 54.25 N ATOM 0 H ASN A 90 14.622 1.511 -6.797 1.00 53.43 H new ATOM 0 HA ASN A 90 17.066 2.672 -5.713 1.00 34.41 H new ATOM 0 HB2 ASN A 90 14.859 0.881 -4.675 1.00 75.55 H new ATOM 0 HB3 ASN A 90 16.356 1.077 -3.785 1.00 75.55 H new ATOM 0 HD21 ASN A 90 13.594 4.117 -3.927 1.00 54.25 H new ATOM 0 HD22 ASN A 90 13.470 2.704 -4.981 1.00 54.25 H new ATOM 398 N GLY A 91 16.936 -0.326 -6.872 1.00 60.31 N ATOM 399 CA GLY A 91 17.785 -1.443 -7.220 1.00 14.14 C ATOM 400 C GLY A 91 17.438 -2.691 -6.446 1.00 63.04 C ATOM 401 O GLY A 91 18.312 -3.360 -5.886 1.00 54.42 O ATOM 0 H GLY A 91 15.994 -0.361 -7.263 1.00 60.31 H new ATOM 0 HA2 GLY A 91 17.697 -1.644 -8.288 1.00 14.14 H new ATOM 0 HA3 GLY A 91 18.825 -1.178 -7.030 1.00 14.14 H new ATOM 405 N HIS A 92 16.171 -2.971 -6.359 1.00 33.22 N ATOM 406 CA HIS A 92 15.693 -4.164 -5.724 1.00 14.41 C ATOM 407 C HIS A 92 15.367 -5.181 -6.786 1.00 25.10 C ATOM 408 O HIS A 92 14.956 -4.811 -7.897 1.00 4.33 O ATOM 409 CB HIS A 92 14.476 -3.873 -4.852 1.00 22.24 C ATOM 410 CG HIS A 92 14.779 -3.047 -3.634 1.00 71.55 C ATOM 411 ND1 HIS A 92 14.994 -3.566 -2.373 1.00 53.01 N ATOM 412 CD2 HIS A 92 14.898 -1.712 -3.508 1.00 1.13 C ATOM 413 CE1 HIS A 92 15.231 -2.551 -1.544 1.00 62.31 C ATOM 414 NE2 HIS A 92 15.186 -1.394 -2.187 1.00 40.00 N ATOM 0 H HIS A 92 15.433 -2.372 -6.730 1.00 33.22 H new ATOM 0 HA HIS A 92 16.468 -4.560 -5.068 1.00 14.41 H new ATOM 0 HB2 HIS A 92 13.728 -3.355 -5.452 1.00 22.24 H new ATOM 0 HB3 HIS A 92 14.034 -4.818 -4.536 1.00 22.24 H new ATOM 0 HD2 HIS A 92 14.787 -0.998 -4.311 1.00 1.13 H new ATOM 0 HE1 HIS A 92 15.433 -2.657 -0.488 1.00 62.31 H new ATOM 0 HE2 HIS A 92 15.332 -0.464 -1.794 1.00 40.00 H new ATOM 422 N ASN A 93 15.524 -6.441 -6.470 1.00 35.13 N ATOM 423 CA ASN A 93 15.312 -7.493 -7.447 1.00 1.25 C ATOM 424 C ASN A 93 13.855 -7.856 -7.570 1.00 51.55 C ATOM 425 O ASN A 93 13.393 -8.904 -7.097 1.00 71.15 O ATOM 426 CB ASN A 93 16.187 -8.741 -7.208 1.00 0.33 C ATOM 427 CG ASN A 93 17.682 -8.473 -7.360 1.00 31.53 C ATOM 428 OD1 ASN A 93 18.175 -7.388 -7.047 1.00 24.32 O ATOM 429 ND2 ASN A 93 18.406 -9.434 -7.868 1.00 43.11 N ATOM 0 H ASN A 93 15.798 -6.770 -5.544 1.00 35.13 H new ATOM 0 HA ASN A 93 15.636 -7.078 -8.401 1.00 1.25 H new ATOM 0 HB2 ASN A 93 15.994 -9.124 -6.206 1.00 0.33 H new ATOM 0 HB3 ASN A 93 15.892 -9.522 -7.909 1.00 0.33 H new ATOM 0 HD21 ASN A 93 19.406 -9.296 -8.015 1.00 43.11 H new ATOM 0 HD22 ASN A 93 17.971 -10.322 -8.118 1.00 43.11 H new ATOM 436 N VAL A 94 13.122 -6.949 -8.135 1.00 61.52 N ATOM 437 CA VAL A 94 11.739 -7.135 -8.392 1.00 23.11 C ATOM 438 C VAL A 94 11.558 -7.202 -9.874 1.00 14.42 C ATOM 439 O VAL A 94 11.921 -6.271 -10.603 1.00 32.40 O ATOM 440 CB VAL A 94 10.870 -5.991 -7.799 1.00 0.44 C ATOM 441 CG1 VAL A 94 9.385 -6.216 -8.091 1.00 55.11 C ATOM 442 CG2 VAL A 94 11.094 -5.884 -6.306 1.00 44.34 C ATOM 0 H VAL A 94 13.481 -6.042 -8.434 1.00 61.52 H new ATOM 0 HA VAL A 94 11.409 -8.056 -7.912 1.00 23.11 H new ATOM 0 HB VAL A 94 11.173 -5.058 -8.275 1.00 0.44 H new ATOM 0 HG11 VAL A 94 8.802 -5.400 -7.664 1.00 55.11 H new ATOM 0 HG12 VAL A 94 9.227 -6.249 -9.169 1.00 55.11 H new ATOM 0 HG13 VAL A 94 9.066 -7.160 -7.648 1.00 55.11 H new ATOM 0 HG21 VAL A 94 10.480 -5.079 -5.903 1.00 44.34 H new ATOM 0 HG22 VAL A 94 10.819 -6.824 -5.829 1.00 44.34 H new ATOM 0 HG23 VAL A 94 12.145 -5.671 -6.110 1.00 44.34 H new ATOM 452 N SER A 95 11.103 -8.317 -10.326 1.00 32.14 N ATOM 453 CA SER A 95 10.822 -8.502 -11.700 1.00 61.53 C ATOM 454 C SER A 95 9.372 -8.175 -11.919 1.00 41.11 C ATOM 455 O SER A 95 8.527 -8.450 -11.051 1.00 71.14 O ATOM 456 CB SER A 95 11.105 -9.955 -12.104 1.00 64.35 C ATOM 457 OG SER A 95 10.812 -10.202 -13.483 1.00 13.42 O ATOM 0 H SER A 95 10.914 -9.133 -9.744 1.00 32.14 H new ATOM 0 HA SER A 95 11.452 -7.854 -12.309 1.00 61.53 H new ATOM 0 HB2 SER A 95 12.152 -10.186 -11.910 1.00 64.35 H new ATOM 0 HB3 SER A 95 10.510 -10.625 -11.483 1.00 64.35 H new ATOM 0 HG SER A 95 11.008 -11.138 -13.697 1.00 13.42 H new ATOM 463 N THR A 96 9.076 -7.600 -13.046 1.00 11.21 N ATOM 464 CA THR A 96 7.737 -7.284 -13.423 1.00 32.14 C ATOM 465 C THR A 96 6.949 -8.547 -13.767 1.00 44.01 C ATOM 466 O THR A 96 5.732 -8.526 -13.832 1.00 31.11 O ATOM 467 CB THR A 96 7.780 -6.340 -14.612 1.00 24.52 C ATOM 468 OG1 THR A 96 8.913 -6.695 -15.430 1.00 65.02 O ATOM 469 CG2 THR A 96 7.899 -4.906 -14.147 1.00 13.03 C ATOM 0 H THR A 96 9.774 -7.334 -13.740 1.00 11.21 H new ATOM 0 HA THR A 96 7.229 -6.804 -12.586 1.00 32.14 H new ATOM 0 HB THR A 96 6.859 -6.429 -15.188 1.00 24.52 H new ATOM 0 HG1 THR A 96 8.957 -6.097 -16.205 1.00 65.02 H new ATOM 0 HG21 THR A 96 7.928 -4.244 -15.013 1.00 13.03 H new ATOM 0 HG22 THR A 96 7.040 -4.653 -13.525 1.00 13.03 H new ATOM 0 HG23 THR A 96 8.814 -4.786 -13.567 1.00 13.03 H new ATOM 477 N ARG A 97 7.669 -9.649 -13.926 1.00 61.23 N ATOM 478 CA ARG A 97 7.093 -10.937 -14.288 1.00 22.22 C ATOM 479 C ARG A 97 6.922 -11.804 -13.049 1.00 72.54 C ATOM 480 O ARG A 97 6.800 -13.027 -13.147 1.00 73.13 O ATOM 481 CB ARG A 97 7.986 -11.686 -15.308 1.00 51.02 C ATOM 482 CG ARG A 97 8.087 -11.076 -16.708 1.00 64.43 C ATOM 483 CD ARG A 97 8.808 -9.731 -16.734 1.00 64.21 C ATOM 484 NE ARG A 97 10.197 -9.808 -16.238 1.00 65.45 N ATOM 485 CZ ARG A 97 11.275 -9.526 -16.976 1.00 44.33 C ATOM 486 NH1 ARG A 97 11.161 -9.388 -18.290 1.00 55.34 N ATOM 487 NH2 ARG A 97 12.473 -9.421 -16.404 1.00 23.11 N ATOM 0 H ARG A 97 8.682 -9.674 -13.806 1.00 61.23 H new ATOM 0 HA ARG A 97 6.122 -10.746 -14.745 1.00 22.22 H new ATOM 0 HB2 ARG A 97 8.992 -11.756 -14.893 1.00 51.02 H new ATOM 0 HB3 ARG A 97 7.610 -12.704 -15.406 1.00 51.02 H new ATOM 0 HG2 ARG A 97 8.610 -11.773 -17.363 1.00 64.43 H new ATOM 0 HG3 ARG A 97 7.083 -10.950 -17.114 1.00 64.43 H new ATOM 0 HD2 ARG A 97 8.814 -9.348 -17.755 1.00 64.21 H new ATOM 0 HD3 ARG A 97 8.252 -9.016 -16.129 1.00 64.21 H new ATOM 0 HE ARG A 97 10.343 -10.095 -15.270 1.00 65.45 H new ATOM 0 HH11 ARG A 97 10.251 -9.497 -18.737 1.00 55.34 H new ATOM 0 HH12 ARG A 97 11.984 -9.173 -18.853 1.00 55.34 H new ATOM 0 HH21 ARG A 97 12.571 -9.556 -15.398 1.00 23.11 H new ATOM 0 HH22 ARG A 97 13.292 -9.206 -16.972 1.00 23.11 H new ATOM 501 N GLY A 98 6.904 -11.176 -11.906 1.00 74.34 N ATOM 502 CA GLY A 98 6.745 -11.883 -10.674 1.00 34.21 C ATOM 503 C GLY A 98 6.025 -11.038 -9.667 1.00 74.21 C ATOM 504 O GLY A 98 5.615 -9.918 -9.986 1.00 5.01 O ATOM 0 H GLY A 98 6.999 -10.165 -11.806 1.00 74.34 H new ATOM 0 HA2 GLY A 98 6.189 -12.804 -10.847 1.00 34.21 H new ATOM 0 HA3 GLY A 98 7.722 -12.169 -10.284 1.00 34.21 H new ATOM 508 N ARG A 99 5.862 -11.540 -8.473 1.00 11.13 N ATOM 509 CA ARG A 99 5.201 -10.780 -7.435 1.00 23.44 C ATOM 510 C ARG A 99 6.190 -9.917 -6.678 1.00 2.11 C ATOM 511 O ARG A 99 7.413 -10.136 -6.750 1.00 55.32 O ATOM 512 CB ARG A 99 4.417 -11.674 -6.477 1.00 72.35 C ATOM 513 CG ARG A 99 3.254 -12.399 -7.127 1.00 63.32 C ATOM 514 CD ARG A 99 2.413 -13.117 -6.095 1.00 22.33 C ATOM 515 NE ARG A 99 3.165 -14.146 -5.374 1.00 3.22 N ATOM 516 CZ ARG A 99 3.152 -14.318 -4.042 1.00 30.43 C ATOM 517 NH1 ARG A 99 2.569 -13.425 -3.247 1.00 5.44 N ATOM 518 NH2 ARG A 99 3.748 -15.379 -3.512 1.00 1.22 N ATOM 0 H ARG A 99 6.175 -12.469 -8.191 1.00 11.13 H new ATOM 0 HA ARG A 99 4.482 -10.127 -7.929 1.00 23.44 H new ATOM 0 HB2 ARG A 99 5.095 -12.410 -6.045 1.00 72.35 H new ATOM 0 HB3 ARG A 99 4.040 -11.066 -5.655 1.00 72.35 H new ATOM 0 HG2 ARG A 99 2.636 -11.686 -7.672 1.00 63.32 H new ATOM 0 HG3 ARG A 99 3.631 -13.116 -7.856 1.00 63.32 H new ATOM 0 HD2 ARG A 99 2.021 -12.391 -5.382 1.00 22.33 H new ATOM 0 HD3 ARG A 99 1.555 -13.576 -6.586 1.00 22.33 H new ATOM 0 HE ARG A 99 3.743 -14.781 -5.925 1.00 3.22 H new ATOM 0 HH11 ARG A 99 2.125 -12.599 -3.647 1.00 5.44 H new ATOM 0 HH12 ARG A 99 2.566 -13.567 -2.237 1.00 5.44 H new ATOM 0 HH21 ARG A 99 4.212 -16.058 -4.116 1.00 1.22 H new ATOM 0 HH22 ARG A 99 3.742 -15.516 -2.501 1.00 1.22 H new ATOM 532 N ILE A 100 5.676 -8.955 -5.962 1.00 43.22 N ATOM 533 CA ILE A 100 6.503 -8.025 -5.231 1.00 13.34 C ATOM 534 C ILE A 100 6.815 -8.599 -3.858 1.00 14.15 C ATOM 535 O ILE A 100 5.902 -9.020 -3.147 1.00 15.43 O ATOM 536 CB ILE A 100 5.779 -6.679 -5.029 1.00 5.20 C ATOM 537 CG1 ILE A 100 5.209 -6.174 -6.348 1.00 32.04 C ATOM 538 CG2 ILE A 100 6.747 -5.642 -4.454 1.00 22.24 C ATOM 539 CD1 ILE A 100 4.409 -4.912 -6.195 1.00 21.53 C ATOM 0 H ILE A 100 4.674 -8.791 -5.867 1.00 43.22 H new ATOM 0 HA ILE A 100 7.415 -7.863 -5.806 1.00 13.34 H new ATOM 0 HB ILE A 100 4.958 -6.832 -4.328 1.00 5.20 H new ATOM 0 HG12 ILE A 100 6.026 -5.997 -7.047 1.00 32.04 H new ATOM 0 HG13 ILE A 100 4.578 -6.948 -6.785 1.00 32.04 H new ATOM 0 HG21 ILE A 100 6.225 -4.695 -4.315 1.00 22.24 H new ATOM 0 HG22 ILE A 100 7.126 -5.991 -3.494 1.00 22.24 H new ATOM 0 HG23 ILE A 100 7.580 -5.500 -5.143 1.00 22.24 H new ATOM 0 HD11 ILE A 100 4.029 -4.602 -7.168 1.00 21.53 H new ATOM 0 HD12 ILE A 100 3.573 -5.091 -5.519 1.00 21.53 H new ATOM 0 HD13 ILE A 100 5.044 -4.126 -5.786 1.00 21.53 H new ATOM 551 N PRO A 101 8.092 -8.660 -3.470 1.00 64.23 N ATOM 552 CA PRO A 101 8.477 -9.139 -2.154 1.00 73.12 C ATOM 553 C PRO A 101 8.048 -8.164 -1.060 1.00 65.11 C ATOM 554 O PRO A 101 8.246 -6.932 -1.186 1.00 21.45 O ATOM 555 CB PRO A 101 10.012 -9.226 -2.214 1.00 11.34 C ATOM 556 CG PRO A 101 10.364 -9.077 -3.653 1.00 73.04 C ATOM 557 CD PRO A 101 9.254 -8.287 -4.278 1.00 25.32 C ATOM 0 HA PRO A 101 8.005 -10.092 -1.915 1.00 73.12 H new ATOM 0 HB2 PRO A 101 10.473 -8.441 -1.614 1.00 11.34 H new ATOM 0 HB3 PRO A 101 10.367 -10.178 -1.820 1.00 11.34 H new ATOM 0 HG2 PRO A 101 11.319 -8.564 -3.769 1.00 73.04 H new ATOM 0 HG3 PRO A 101 10.465 -10.051 -4.131 1.00 73.04 H new ATOM 0 HD2 PRO A 101 9.448 -7.215 -4.236 1.00 25.32 H new ATOM 0 HD3 PRO A 101 9.116 -8.545 -5.328 1.00 25.32 H new ATOM 565 N ALA A 102 7.499 -8.704 0.021 1.00 73.30 N ATOM 566 CA ALA A 102 7.020 -7.904 1.145 1.00 54.54 C ATOM 567 C ALA A 102 8.145 -7.089 1.752 1.00 53.04 C ATOM 568 O ALA A 102 7.916 -6.021 2.286 1.00 1.55 O ATOM 569 CB ALA A 102 6.354 -8.778 2.186 1.00 54.51 C ATOM 0 H ALA A 102 7.373 -9.709 0.145 1.00 73.30 H new ATOM 0 HA ALA A 102 6.272 -7.207 0.767 1.00 54.54 H new ATOM 0 HB1 ALA A 102 6.006 -8.158 3.013 1.00 54.51 H new ATOM 0 HB2 ALA A 102 5.506 -9.295 1.738 1.00 54.51 H new ATOM 0 HB3 ALA A 102 7.070 -9.511 2.558 1.00 54.51 H new ATOM 575 N ASP A 103 9.367 -7.599 1.631 1.00 73.31 N ATOM 576 CA ASP A 103 10.568 -6.872 2.052 1.00 15.12 C ATOM 577 C ASP A 103 10.672 -5.542 1.315 1.00 75.01 C ATOM 578 O ASP A 103 10.934 -4.502 1.923 1.00 43.23 O ATOM 579 CB ASP A 103 11.830 -7.704 1.797 1.00 63.03 C ATOM 580 CG ASP A 103 13.114 -6.894 1.935 1.00 42.11 C ATOM 581 OD1 ASP A 103 13.681 -6.481 0.898 1.00 60.24 O ATOM 582 OD2 ASP A 103 13.570 -6.645 3.069 1.00 22.44 O ATOM 0 H ASP A 103 9.556 -8.522 1.241 1.00 73.31 H new ATOM 0 HA ASP A 103 10.486 -6.682 3.122 1.00 15.12 H new ATOM 0 HB2 ASP A 103 11.856 -8.539 2.498 1.00 63.03 H new ATOM 0 HB3 ASP A 103 11.781 -8.130 0.795 1.00 63.03 H new ATOM 587 N VAL A 104 10.380 -5.574 0.024 1.00 22.21 N ATOM 588 CA VAL A 104 10.456 -4.392 -0.813 1.00 21.23 C ATOM 589 C VAL A 104 9.286 -3.483 -0.502 1.00 34.24 C ATOM 590 O VAL A 104 9.428 -2.278 -0.458 1.00 60.10 O ATOM 591 CB VAL A 104 10.472 -4.763 -2.322 1.00 32.41 C ATOM 592 CG1 VAL A 104 10.445 -3.524 -3.202 1.00 2.23 C ATOM 593 CG2 VAL A 104 11.705 -5.581 -2.640 1.00 33.21 C ATOM 0 H VAL A 104 10.085 -6.417 -0.469 1.00 22.21 H new ATOM 0 HA VAL A 104 11.390 -3.873 -0.597 1.00 21.23 H new ATOM 0 HB VAL A 104 9.576 -5.348 -2.529 1.00 32.41 H new ATOM 0 HG11 VAL A 104 10.457 -3.822 -4.250 1.00 2.23 H new ATOM 0 HG12 VAL A 104 9.540 -2.952 -2.998 1.00 2.23 H new ATOM 0 HG13 VAL A 104 11.319 -2.908 -2.990 1.00 2.23 H new ATOM 0 HG21 VAL A 104 11.709 -5.837 -3.700 1.00 33.21 H new ATOM 0 HG22 VAL A 104 12.597 -5.001 -2.404 1.00 33.21 H new ATOM 0 HG23 VAL A 104 11.698 -6.495 -2.046 1.00 33.21 H new ATOM 603 N ILE A 105 8.142 -4.085 -0.249 1.00 54.14 N ATOM 604 CA ILE A 105 6.942 -3.337 0.120 1.00 22.32 C ATOM 605 C ILE A 105 7.163 -2.595 1.453 1.00 41.54 C ATOM 606 O ILE A 105 6.841 -1.416 1.586 1.00 43.42 O ATOM 607 CB ILE A 105 5.720 -4.274 0.251 1.00 60.14 C ATOM 608 CG1 ILE A 105 5.503 -5.038 -1.065 1.00 22.44 C ATOM 609 CG2 ILE A 105 4.472 -3.468 0.628 1.00 35.31 C ATOM 610 CD1 ILE A 105 4.417 -6.090 -1.018 1.00 72.41 C ATOM 0 H ILE A 105 8.011 -5.096 -0.291 1.00 54.14 H new ATOM 0 HA ILE A 105 6.745 -2.614 -0.671 1.00 22.32 H new ATOM 0 HB ILE A 105 5.908 -4.998 1.044 1.00 60.14 H new ATOM 0 HG12 ILE A 105 5.260 -4.321 -1.849 1.00 22.44 H new ATOM 0 HG13 ILE A 105 6.440 -5.516 -1.350 1.00 22.44 H new ATOM 0 HG21 ILE A 105 3.618 -4.140 0.717 1.00 35.31 H new ATOM 0 HG22 ILE A 105 4.638 -2.964 1.580 1.00 35.31 H new ATOM 0 HG23 ILE A 105 4.271 -2.726 -0.145 1.00 35.31 H new ATOM 0 HD11 ILE A 105 4.338 -6.575 -1.991 1.00 72.41 H new ATOM 0 HD12 ILE A 105 4.664 -6.834 -0.261 1.00 72.41 H new ATOM 0 HD13 ILE A 105 3.466 -5.620 -0.768 1.00 72.41 H new ATOM 622 N ASP A 106 7.757 -3.286 2.403 1.00 34.24 N ATOM 623 CA ASP A 106 8.017 -2.732 3.729 1.00 32.42 C ATOM 624 C ASP A 106 9.020 -1.592 3.602 1.00 64.22 C ATOM 625 O ASP A 106 8.828 -0.495 4.161 1.00 44.23 O ATOM 626 CB ASP A 106 8.557 -3.836 4.654 1.00 12.11 C ATOM 627 CG ASP A 106 8.641 -3.422 6.106 1.00 42.44 C ATOM 628 OD1 ASP A 106 7.638 -3.577 6.841 1.00 75.51 O ATOM 629 OD2 ASP A 106 9.705 -2.981 6.560 1.00 14.42 O ATOM 0 H ASP A 106 8.076 -4.248 2.285 1.00 34.24 H new ATOM 0 HA ASP A 106 7.095 -2.345 4.162 1.00 32.42 H new ATOM 0 HB2 ASP A 106 7.916 -4.713 4.572 1.00 12.11 H new ATOM 0 HB3 ASP A 106 9.548 -4.133 4.312 1.00 12.11 H new ATOM 634 N ALA A 107 10.049 -1.837 2.793 1.00 44.00 N ATOM 635 CA ALA A 107 11.083 -0.854 2.502 1.00 22.23 C ATOM 636 C ALA A 107 10.484 0.356 1.792 1.00 61.35 C ATOM 637 O ALA A 107 10.829 1.500 2.096 1.00 62.24 O ATOM 638 CB ALA A 107 12.164 -1.482 1.644 1.00 11.54 C ATOM 0 H ALA A 107 10.187 -2.730 2.319 1.00 44.00 H new ATOM 0 HA ALA A 107 11.523 -0.520 3.441 1.00 22.23 H new ATOM 0 HB1 ALA A 107 12.935 -0.741 1.430 1.00 11.54 H new ATOM 0 HB2 ALA A 107 12.608 -2.324 2.176 1.00 11.54 H new ATOM 0 HB3 ALA A 107 11.728 -1.833 0.709 1.00 11.54 H new ATOM 644 N TYR A 108 9.575 0.085 0.853 1.00 74.13 N ATOM 645 CA TYR A 108 8.845 1.108 0.121 1.00 13.04 C ATOM 646 C TYR A 108 8.177 2.037 1.098 1.00 14.14 C ATOM 647 O TYR A 108 8.410 3.227 1.082 1.00 34.44 O ATOM 648 CB TYR A 108 7.784 0.460 -0.795 1.00 2.30 C ATOM 649 CG TYR A 108 6.943 1.445 -1.584 1.00 64.24 C ATOM 650 CD1 TYR A 108 7.429 1.995 -2.736 1.00 13.24 C ATOM 651 CD2 TYR A 108 5.664 1.813 -1.171 1.00 14.03 C ATOM 652 CE1 TYR A 108 6.695 2.888 -3.470 1.00 30.23 C ATOM 653 CE2 TYR A 108 4.913 2.711 -1.906 1.00 31.42 C ATOM 654 CZ TYR A 108 5.446 3.247 -3.065 1.00 31.22 C ATOM 655 OH TYR A 108 4.726 4.153 -3.817 1.00 62.12 O ATOM 0 H TYR A 108 9.326 -0.866 0.580 1.00 74.13 H new ATOM 0 HA TYR A 108 9.543 1.669 -0.500 1.00 13.04 H new ATOM 0 HB2 TYR A 108 8.286 -0.209 -1.493 1.00 2.30 H new ATOM 0 HB3 TYR A 108 7.123 -0.154 -0.184 1.00 2.30 H new ATOM 0 HD1 TYR A 108 8.416 1.719 -3.076 1.00 13.24 H new ATOM 0 HD2 TYR A 108 5.254 1.391 -0.265 1.00 14.03 H new ATOM 0 HE1 TYR A 108 7.109 3.309 -4.374 1.00 30.23 H new ATOM 0 HE2 TYR A 108 3.922 2.991 -1.580 1.00 31.42 H new ATOM 0 HH TYR A 108 5.257 4.430 -4.593 1.00 62.12 H new ATOM 665 N HIS A 109 7.414 1.467 1.997 1.00 14.23 N ATOM 666 CA HIS A 109 6.686 2.248 2.971 1.00 43.24 C ATOM 667 C HIS A 109 7.591 2.864 4.038 1.00 12.31 C ATOM 668 O HIS A 109 7.195 3.802 4.736 1.00 22.15 O ATOM 669 CB HIS A 109 5.536 1.454 3.585 1.00 3.22 C ATOM 670 CG HIS A 109 4.429 1.217 2.609 1.00 43.22 C ATOM 671 ND1 HIS A 109 4.215 0.192 1.757 1.00 50.42 N flip ATOM 672 CD2 HIS A 109 3.415 2.111 2.382 1.00 41.44 C flip ATOM 673 CE1 HIS A 109 3.078 0.459 1.003 1.00 1.30 C flip ATOM 674 NE2 HIS A 109 2.642 1.632 1.424 1.00 53.10 N flip ATOM 0 H HIS A 109 7.279 0.459 2.076 1.00 14.23 H new ATOM 0 HA HIS A 109 6.250 3.086 2.428 1.00 43.24 H new ATOM 0 HB2 HIS A 109 5.910 0.496 3.947 1.00 3.22 H new ATOM 0 HB3 HIS A 109 5.147 1.991 4.450 1.00 3.22 H new ATOM 0 HD1 HIS A 109 4.794 -0.644 1.679 1.00 50.42 H new ATOM 0 HD2 HIS A 109 3.272 3.048 2.899 1.00 41.44 H new ATOM 0 HE1 HIS A 109 2.643 -0.162 0.234 1.00 1.30 H new ATOM 682 N ALA A 110 8.787 2.334 4.174 1.00 52.12 N ATOM 683 CA ALA A 110 9.767 2.886 5.098 1.00 35.43 C ATOM 684 C ALA A 110 10.532 4.048 4.468 1.00 54.44 C ATOM 685 O ALA A 110 11.033 4.922 5.175 1.00 50.44 O ATOM 686 CB ALA A 110 10.746 1.811 5.554 1.00 1.31 C ATOM 0 H ALA A 110 9.110 1.517 3.656 1.00 52.12 H new ATOM 0 HA ALA A 110 9.222 3.261 5.965 1.00 35.43 H new ATOM 0 HB1 ALA A 110 11.469 2.246 6.244 1.00 1.31 H new ATOM 0 HB2 ALA A 110 10.201 1.012 6.056 1.00 1.31 H new ATOM 0 HB3 ALA A 110 11.269 1.405 4.688 1.00 1.31 H new ATOM 692 N ALA A 111 10.612 4.068 3.152 1.00 13.33 N ATOM 693 CA ALA A 111 11.378 5.081 2.454 1.00 32.21 C ATOM 694 C ALA A 111 10.470 6.160 1.974 1.00 21.42 C ATOM 695 O ALA A 111 10.774 7.357 2.037 1.00 73.33 O ATOM 696 CB ALA A 111 12.045 4.461 1.251 1.00 1.34 C ATOM 0 H ALA A 111 10.154 3.391 2.542 1.00 13.33 H new ATOM 0 HA ALA A 111 12.122 5.493 3.136 1.00 32.21 H new ATOM 0 HB1 ALA A 111 12.622 5.220 0.723 1.00 1.34 H new ATOM 0 HB2 ALA A 111 12.710 3.660 1.576 1.00 1.34 H new ATOM 0 HB3 ALA A 111 11.286 4.054 0.584 1.00 1.34 H new ATOM 702 N THR A 112 9.382 5.728 1.499 1.00 65.12 N ATOM 703 CA THR A 112 8.426 6.507 0.877 1.00 61.13 C ATOM 704 C THR A 112 7.171 6.593 1.759 1.00 12.51 C ATOM 705 O THR A 112 6.938 7.673 2.358 1.00 35.20 O ATOM 706 CB THR A 112 8.185 5.886 -0.518 1.00 25.23 C ATOM 707 OG1 THR A 112 9.323 6.146 -1.368 1.00 73.11 O ATOM 708 CG2 THR A 112 6.935 6.361 -1.150 1.00 51.25 C ATOM 709 OXT THR A 112 6.469 5.583 1.929 1.00 37.53 O ATOM 0 H THR A 112 9.123 4.742 1.542 1.00 65.12 H new ATOM 0 HA THR A 112 8.745 7.540 0.738 1.00 61.13 H new ATOM 0 HB THR A 112 8.067 4.811 -0.383 1.00 25.23 H new ATOM 0 HG1 THR A 112 9.576 5.323 -1.836 1.00 73.11 H new ATOM 0 HG21 THR A 112 6.820 5.891 -2.127 1.00 51.25 H new ATOM 0 HG22 THR A 112 6.086 6.099 -0.519 1.00 51.25 H new ATOM 0 HG23 THR A 112 6.977 7.443 -1.271 1.00 51.25 H new TER 717 THR A 112