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 Set 1.1: A 95 SER OG : rot -113:sc= 0.41 USER MOD Set 1.2: A 96 THR OG1 : rot 180:sc= 0.029 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 180:sc= -0.0401 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 90 ASN : amide:sc= 1.2 K(o=1.2,f=-0.0025) USER MOD Single : A 92 HIS : no HD1:sc= -0.374 X(o=-0.37,f=-0.11) USER MOD Single : A 93 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS :FLIP no HE2:sc= 0.188 F(o=-0.82,f=0.19) USER MOD Single : A 112 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 9.221 12.197 -22.665 1.00 11.00 N ATOM 2 CA MET A 65 8.267 11.220 -23.192 1.00 43.05 C ATOM 3 C MET A 65 7.532 10.547 -22.078 1.00 41.52 C ATOM 4 O MET A 65 6.330 10.759 -21.893 1.00 52.32 O ATOM 5 CB MET A 65 8.949 10.175 -24.098 1.00 3.02 C ATOM 6 CG MET A 65 9.567 10.756 -25.357 1.00 24.51 C ATOM 7 SD MET A 65 8.348 11.582 -26.394 1.00 4.21 S ATOM 8 CE MET A 65 9.387 12.177 -27.726 1.00 63.20 C ATOM 0 HA MET A 65 7.552 11.767 -23.807 1.00 43.05 H new ATOM 0 HB2 MET A 65 9.725 9.666 -23.527 1.00 3.02 H new ATOM 0 HB3 MET A 65 8.215 9.421 -24.381 1.00 3.02 H new ATOM 0 HG2 MET A 65 10.348 11.465 -25.083 1.00 24.51 H new ATOM 0 HG3 MET A 65 10.045 9.959 -25.926 1.00 24.51 H new ATOM 0 HE1 MET A 65 8.776 12.712 -28.453 1.00 63.20 H new ATOM 0 HE2 MET A 65 10.145 12.849 -27.324 1.00 63.20 H new ATOM 0 HE3 MET A 65 9.873 11.332 -28.213 1.00 63.20 H new ATOM 18 N SER A 66 8.228 9.751 -21.327 1.00 72.35 N ATOM 19 CA SER A 66 7.636 9.018 -20.261 1.00 1.23 C ATOM 20 C SER A 66 8.669 8.861 -19.162 1.00 3.45 C ATOM 21 O SER A 66 9.866 8.757 -19.453 1.00 73.01 O ATOM 22 CB SER A 66 7.181 7.658 -20.800 1.00 11.23 C ATOM 23 OG SER A 66 6.226 7.819 -21.858 1.00 25.20 O ATOM 0 H SER A 66 9.229 9.593 -21.440 1.00 72.35 H new ATOM 0 HA SER A 66 6.767 9.535 -19.853 1.00 1.23 H new ATOM 0 HB2 SER A 66 8.043 7.100 -21.165 1.00 11.23 H new ATOM 0 HB3 SER A 66 6.741 7.072 -19.993 1.00 11.23 H new ATOM 0 HG SER A 66 5.951 6.938 -22.187 1.00 25.20 H new ATOM 29 N GLY A 67 8.235 8.906 -17.929 1.00 63.44 N ATOM 30 CA GLY A 67 9.139 8.764 -16.823 1.00 1.24 C ATOM 31 C GLY A 67 8.474 9.122 -15.526 1.00 3.21 C ATOM 32 O GLY A 67 8.370 8.296 -14.625 1.00 61.24 O ATOM 0 H GLY A 67 7.258 9.040 -17.668 1.00 63.44 H new ATOM 0 HA2 GLY A 67 9.502 7.737 -16.777 1.00 1.24 H new ATOM 0 HA3 GLY A 67 10.009 9.403 -16.977 1.00 1.24 H new ATOM 36 N SER A 68 8.016 10.341 -15.423 1.00 3.35 N ATOM 37 CA SER A 68 7.333 10.781 -14.237 1.00 15.30 C ATOM 38 C SER A 68 5.937 11.270 -14.590 1.00 75.20 C ATOM 39 O SER A 68 5.761 12.134 -15.459 1.00 65.32 O ATOM 40 CB SER A 68 8.138 11.865 -13.518 1.00 62.42 C ATOM 41 OG SER A 68 9.442 11.383 -13.176 1.00 24.23 O ATOM 0 H SER A 68 8.104 11.050 -16.151 1.00 3.35 H new ATOM 0 HA SER A 68 7.236 9.938 -13.553 1.00 15.30 H new ATOM 0 HB2 SER A 68 8.226 12.744 -14.157 1.00 62.42 H new ATOM 0 HB3 SER A 68 7.612 12.178 -12.616 1.00 62.42 H new ATOM 0 HG SER A 68 9.943 12.090 -12.719 1.00 24.23 H new ATOM 47 N GLY A 69 4.966 10.672 -13.976 1.00 21.53 N ATOM 48 CA GLY A 69 3.596 11.027 -14.174 1.00 13.24 C ATOM 49 C GLY A 69 2.821 10.446 -13.056 1.00 60.10 C ATOM 50 O GLY A 69 2.058 9.495 -13.247 1.00 13.32 O ATOM 0 H GLY A 69 5.105 9.910 -13.312 1.00 21.53 H new ATOM 0 HA2 GLY A 69 3.480 12.111 -14.199 1.00 13.24 H new ATOM 0 HA3 GLY A 69 3.235 10.646 -15.129 1.00 13.24 H new ATOM 54 N ARG A 70 3.060 10.991 -11.864 1.00 63.55 N ATOM 55 CA ARG A 70 2.520 10.469 -10.606 1.00 21.43 C ATOM 56 C ARG A 70 3.257 9.177 -10.253 1.00 75.45 C ATOM 57 O ARG A 70 4.240 8.837 -10.917 1.00 10.35 O ATOM 58 CB ARG A 70 0.975 10.279 -10.609 1.00 23.00 C ATOM 59 CG ARG A 70 0.140 11.571 -10.520 1.00 43.21 C ATOM 60 CD ARG A 70 0.271 12.471 -11.739 1.00 22.54 C ATOM 61 NE ARG A 70 -0.317 11.883 -12.957 1.00 42.35 N ATOM 62 CZ ARG A 70 -0.235 12.419 -14.177 1.00 25.22 C ATOM 63 NH1 ARG A 70 0.488 13.512 -14.377 1.00 0.34 N ATOM 64 NH2 ARG A 70 -0.885 11.856 -15.187 1.00 43.11 N ATOM 0 H ARG A 70 3.642 11.819 -11.742 1.00 63.55 H new ATOM 0 HA ARG A 70 2.694 11.218 -9.834 1.00 21.43 H new ATOM 0 HB2 ARG A 70 0.695 9.750 -11.520 1.00 23.00 H new ATOM 0 HB3 ARG A 70 0.705 9.636 -9.771 1.00 23.00 H new ATOM 0 HG2 ARG A 70 -0.909 11.306 -10.386 1.00 43.21 H new ATOM 0 HG3 ARG A 70 0.443 12.129 -9.634 1.00 43.21 H new ATOM 0 HD2 ARG A 70 -0.214 13.425 -11.533 1.00 22.54 H new ATOM 0 HD3 ARG A 70 1.326 12.681 -11.917 1.00 22.54 H new ATOM 0 HE ARG A 70 -0.823 11.003 -12.860 1.00 42.35 H new ATOM 0 HH11 ARG A 70 0.983 13.945 -13.598 1.00 0.34 H new ATOM 0 HH12 ARG A 70 0.549 13.919 -15.310 1.00 0.34 H new ATOM 0 HH21 ARG A 70 -1.444 11.018 -15.030 1.00 43.11 H new ATOM 0 HH22 ARG A 70 -0.826 12.262 -16.121 1.00 43.11 H new ATOM 78 N GLY A 71 2.813 8.464 -9.228 1.00 74.04 N ATOM 79 CA GLY A 71 3.557 7.284 -8.801 1.00 23.31 C ATOM 80 C GLY A 71 4.762 7.715 -7.999 1.00 54.12 C ATOM 81 O GLY A 71 5.808 7.075 -8.002 1.00 2.30 O ATOM 0 H GLY A 71 1.971 8.670 -8.691 1.00 74.04 H new ATOM 0 HA2 GLY A 71 2.919 6.636 -8.200 1.00 23.31 H new ATOM 0 HA3 GLY A 71 3.872 6.705 -9.669 1.00 23.31 H new ATOM 85 N ARG A 72 4.591 8.838 -7.334 1.00 24.45 N ATOM 86 CA ARG A 72 5.630 9.482 -6.546 1.00 54.45 C ATOM 87 C ARG A 72 5.098 9.750 -5.155 1.00 64.03 C ATOM 88 O ARG A 72 5.686 10.510 -4.389 1.00 42.25 O ATOM 89 CB ARG A 72 5.985 10.826 -7.197 1.00 61.00 C ATOM 90 CG ARG A 72 6.651 10.725 -8.562 1.00 4.02 C ATOM 91 CD ARG A 72 6.721 12.083 -9.242 1.00 74.24 C ATOM 92 NE ARG A 72 7.318 13.118 -8.386 1.00 10.42 N ATOM 93 CZ ARG A 72 7.329 14.430 -8.660 1.00 71.34 C ATOM 94 NH1 ARG A 72 6.853 14.881 -9.823 1.00 74.15 N ATOM 95 NH2 ARG A 72 7.821 15.279 -7.770 1.00 22.13 N ATOM 0 H ARG A 72 3.705 9.344 -7.324 1.00 24.45 H new ATOM 0 HA ARG A 72 6.509 8.840 -6.497 1.00 54.45 H new ATOM 0 HB2 ARG A 72 5.074 11.416 -7.297 1.00 61.00 H new ATOM 0 HB3 ARG A 72 6.647 11.374 -6.526 1.00 61.00 H new ATOM 0 HG2 ARG A 72 7.656 10.319 -8.450 1.00 4.02 H new ATOM 0 HG3 ARG A 72 6.095 10.029 -9.190 1.00 4.02 H new ATOM 0 HD2 ARG A 72 7.304 11.996 -10.159 1.00 74.24 H new ATOM 0 HD3 ARG A 72 5.716 12.392 -9.531 1.00 74.24 H new ATOM 0 HE ARG A 72 7.758 12.815 -7.517 1.00 10.42 H new ATOM 0 HH11 ARG A 72 6.478 14.226 -10.509 1.00 74.15 H new ATOM 0 HH12 ARG A 72 6.864 15.881 -10.025 1.00 74.15 H new ATOM 0 HH21 ARG A 72 8.188 14.933 -6.884 1.00 22.13 H new ATOM 0 HH22 ARG A 72 7.833 16.279 -7.971 1.00 22.13 H new ATOM 109 N GLY A 73 4.025 9.079 -4.824 1.00 11.31 N ATOM 110 CA GLY A 73 3.312 9.359 -3.603 1.00 52.03 C ATOM 111 C GLY A 73 1.932 9.886 -3.926 1.00 20.42 C ATOM 112 O GLY A 73 1.327 10.628 -3.155 1.00 75.42 O ATOM 0 H GLY A 73 3.623 8.329 -5.387 1.00 11.31 H new ATOM 0 HA2 GLY A 73 3.234 8.454 -3.001 1.00 52.03 H new ATOM 0 HA3 GLY A 73 3.861 10.090 -3.010 1.00 52.03 H new ATOM 116 N ALA A 74 1.445 9.497 -5.078 1.00 5.12 N ATOM 117 CA ALA A 74 0.153 9.888 -5.579 1.00 12.00 C ATOM 118 C ALA A 74 -0.268 8.867 -6.587 1.00 44.13 C ATOM 119 O ALA A 74 0.432 8.623 -7.593 1.00 51.15 O ATOM 120 CB ALA A 74 0.179 11.253 -6.194 1.00 11.21 C ATOM 0 H ALA A 74 1.953 8.880 -5.712 1.00 5.12 H new ATOM 0 HA ALA A 74 -0.557 9.936 -4.753 1.00 12.00 H new ATOM 0 HB1 ALA A 74 -0.816 11.507 -6.558 1.00 11.21 H new ATOM 0 HB2 ALA A 74 0.489 11.983 -5.446 1.00 11.21 H new ATOM 0 HB3 ALA A 74 0.884 11.264 -7.026 1.00 11.21 H new ATOM 126 N ILE A 75 -1.389 8.302 -6.352 1.00 2.24 N ATOM 127 CA ILE A 75 -1.828 7.155 -7.064 1.00 32.41 C ATOM 128 C ILE A 75 -2.697 7.502 -8.244 1.00 64.23 C ATOM 129 O ILE A 75 -3.883 7.802 -8.133 1.00 10.41 O ATOM 130 CB ILE A 75 -2.528 6.214 -6.104 1.00 33.21 C ATOM 131 CG1 ILE A 75 -1.562 5.902 -4.969 1.00 21.45 C ATOM 132 CG2 ILE A 75 -2.991 4.933 -6.807 1.00 70.44 C ATOM 133 CD1 ILE A 75 -2.209 5.363 -3.753 1.00 23.15 C ATOM 0 H ILE A 75 -2.046 8.628 -5.643 1.00 2.24 H new ATOM 0 HA ILE A 75 -0.955 6.656 -7.484 1.00 32.41 H new ATOM 0 HB ILE A 75 -3.427 6.689 -5.712 1.00 33.21 H new ATOM 0 HG12 ILE A 75 -0.823 5.183 -5.323 1.00 21.45 H new ATOM 0 HG13 ILE A 75 -1.021 6.811 -4.707 1.00 21.45 H new ATOM 0 HG21 ILE A 75 -3.488 4.283 -6.088 1.00 70.44 H new ATOM 0 HG22 ILE A 75 -3.686 5.188 -7.607 1.00 70.44 H new ATOM 0 HG23 ILE A 75 -2.128 4.416 -7.227 1.00 70.44 H new ATOM 0 HD11 ILE A 75 -1.452 5.168 -2.994 1.00 23.15 H new ATOM 0 HD12 ILE A 75 -2.927 6.089 -3.371 1.00 23.15 H new ATOM 0 HD13 ILE A 75 -2.726 4.435 -3.997 1.00 23.15 H new ATOM 145 N ASP A 76 -2.041 7.576 -9.326 1.00 74.40 N ATOM 146 CA ASP A 76 -2.630 7.713 -10.661 1.00 4.05 C ATOM 147 C ASP A 76 -2.085 6.545 -11.479 1.00 43.53 C ATOM 148 O ASP A 76 -2.396 6.327 -12.648 1.00 21.31 O ATOM 149 CB ASP A 76 -2.242 9.072 -11.263 1.00 20.11 C ATOM 150 CG ASP A 76 -2.706 9.299 -12.686 1.00 15.21 C ATOM 151 OD1 ASP A 76 -3.916 9.329 -12.937 1.00 54.35 O ATOM 152 OD2 ASP A 76 -1.849 9.517 -13.570 1.00 34.13 O ATOM 0 H ASP A 76 -1.022 7.544 -9.346 1.00 74.40 H new ATOM 0 HA ASP A 76 -3.719 7.685 -10.643 1.00 4.05 H new ATOM 0 HB2 ASP A 76 -2.652 9.861 -10.633 1.00 20.11 H new ATOM 0 HB3 ASP A 76 -1.157 9.170 -11.231 1.00 20.11 H new ATOM 157 N ARG A 77 -1.285 5.780 -10.776 1.00 54.33 N ATOM 158 CA ARG A 77 -0.620 4.597 -11.211 1.00 73.04 C ATOM 159 C ARG A 77 -0.746 3.687 -10.031 1.00 54.32 C ATOM 160 O ARG A 77 -0.779 4.180 -8.900 1.00 5.41 O ATOM 161 CB ARG A 77 0.859 4.884 -11.515 1.00 45.43 C ATOM 162 CG ARG A 77 1.048 5.885 -12.630 1.00 61.51 C ATOM 163 CD ARG A 77 2.490 6.339 -12.801 1.00 20.33 C ATOM 164 NE ARG A 77 3.402 5.272 -13.215 1.00 42.30 N ATOM 165 CZ ARG A 77 4.117 5.283 -14.360 1.00 4.52 C ATOM 166 NH1 ARG A 77 3.851 6.172 -15.317 1.00 22.35 N ATOM 167 NH2 ARG A 77 5.071 4.400 -14.554 1.00 0.52 N ATOM 0 H ARG A 77 -1.071 5.997 -9.803 1.00 54.33 H new ATOM 0 HA ARG A 77 -1.040 4.180 -12.126 1.00 73.04 H new ATOM 0 HB2 ARG A 77 1.344 5.257 -10.613 1.00 45.43 H new ATOM 0 HB3 ARG A 77 1.357 3.952 -11.782 1.00 45.43 H new ATOM 0 HG2 ARG A 77 0.701 5.445 -13.565 1.00 61.51 H new ATOM 0 HG3 ARG A 77 0.422 6.756 -12.436 1.00 61.51 H new ATOM 0 HD2 ARG A 77 2.523 7.139 -13.540 1.00 20.33 H new ATOM 0 HD3 ARG A 77 2.842 6.760 -11.859 1.00 20.33 H new ATOM 0 HE ARG A 77 3.504 4.467 -12.597 1.00 42.30 H new ATOM 0 HH11 ARG A 77 3.102 6.852 -15.188 1.00 22.35 H new ATOM 0 HH12 ARG A 77 4.397 6.172 -16.179 1.00 22.35 H new ATOM 0 HH21 ARG A 77 5.274 3.703 -13.838 1.00 0.52 H new ATOM 0 HH22 ARG A 77 5.609 4.412 -15.421 1.00 0.52 H new ATOM 181 N GLU A 78 -0.834 2.426 -10.263 1.00 34.01 N ATOM 182 CA GLU A 78 -1.124 1.469 -9.208 1.00 52.42 C ATOM 183 C GLU A 78 0.004 1.342 -8.197 1.00 75.01 C ATOM 184 O GLU A 78 1.180 1.400 -8.560 1.00 75.44 O ATOM 185 CB GLU A 78 -1.450 0.106 -9.798 1.00 45.11 C ATOM 186 CG GLU A 78 -2.597 0.126 -10.786 1.00 24.31 C ATOM 187 CD GLU A 78 -3.831 0.795 -10.236 1.00 54.53 C ATOM 188 OE1 GLU A 78 -4.300 0.407 -9.148 1.00 52.12 O ATOM 189 OE2 GLU A 78 -4.375 1.699 -10.903 1.00 34.21 O ATOM 0 H GLU A 78 -0.710 2.009 -11.185 1.00 34.01 H new ATOM 0 HA GLU A 78 -1.992 1.853 -8.672 1.00 52.42 H new ATOM 0 HB2 GLU A 78 -0.562 -0.286 -10.294 1.00 45.11 H new ATOM 0 HB3 GLU A 78 -1.693 -0.582 -8.988 1.00 45.11 H new ATOM 0 HG2 GLU A 78 -2.281 0.644 -11.691 1.00 24.31 H new ATOM 0 HG3 GLU A 78 -2.841 -0.897 -11.073 1.00 24.31 H new ATOM 196 N GLN A 79 -0.378 1.147 -6.930 1.00 61.15 N ATOM 197 CA GLN A 79 0.554 0.977 -5.808 1.00 13.24 C ATOM 198 C GLN A 79 1.568 -0.115 -6.107 1.00 62.41 C ATOM 199 O GLN A 79 2.756 0.097 -5.969 1.00 23.44 O ATOM 200 CB GLN A 79 -0.196 0.610 -4.521 1.00 73.54 C ATOM 201 CG GLN A 79 -1.185 1.652 -4.029 1.00 2.13 C ATOM 202 CD GLN A 79 -1.964 1.173 -2.814 1.00 63.10 C ATOM 203 OE1 GLN A 79 -1.468 0.374 -2.008 1.00 43.43 O ATOM 204 NE2 GLN A 79 -3.178 1.633 -2.678 1.00 64.32 N ATOM 0 H GLN A 79 -1.358 1.102 -6.650 1.00 61.15 H new ATOM 0 HA GLN A 79 1.069 1.928 -5.670 1.00 13.24 H new ATOM 0 HB2 GLN A 79 -0.730 -0.326 -4.685 1.00 73.54 H new ATOM 0 HB3 GLN A 79 0.535 0.426 -3.734 1.00 73.54 H new ATOM 0 HG2 GLN A 79 -0.651 2.568 -3.778 1.00 2.13 H new ATOM 0 HG3 GLN A 79 -1.881 1.898 -4.831 1.00 2.13 H new ATOM 0 HE21 GLN A 79 -3.554 2.290 -3.362 1.00 64.32 H new ATOM 0 HE22 GLN A 79 -3.751 1.335 -1.888 1.00 64.32 H new ATOM 213 N SER A 80 1.079 -1.271 -6.548 1.00 73.11 N ATOM 214 CA SER A 80 1.924 -2.408 -6.882 1.00 32.01 C ATOM 215 C SER A 80 2.982 -2.006 -7.925 1.00 64.22 C ATOM 216 O SER A 80 4.186 -2.223 -7.728 1.00 22.31 O ATOM 217 CB SER A 80 1.049 -3.573 -7.389 1.00 62.11 C ATOM 218 OG SER A 80 1.822 -4.713 -7.739 1.00 31.42 O ATOM 0 H SER A 80 0.083 -1.443 -6.683 1.00 73.11 H new ATOM 0 HA SER A 80 2.454 -2.738 -5.988 1.00 32.01 H new ATOM 0 HB2 SER A 80 0.330 -3.847 -6.617 1.00 62.11 H new ATOM 0 HB3 SER A 80 0.476 -3.244 -8.256 1.00 62.11 H new ATOM 0 HG SER A 80 1.228 -5.427 -8.053 1.00 31.42 H new ATOM 224 N ALA A 81 2.541 -1.355 -8.990 1.00 21.14 N ATOM 225 CA ALA A 81 3.440 -0.923 -10.040 1.00 14.12 C ATOM 226 C ALA A 81 4.411 0.128 -9.516 1.00 53.40 C ATOM 227 O ALA A 81 5.580 0.122 -9.863 1.00 10.51 O ATOM 228 CB ALA A 81 2.660 -0.394 -11.225 1.00 74.11 C ATOM 0 H ALA A 81 1.562 -1.115 -9.147 1.00 21.14 H new ATOM 0 HA ALA A 81 4.020 -1.784 -10.373 1.00 14.12 H new ATOM 0 HB1 ALA A 81 3.353 -0.074 -12.003 1.00 74.11 H new ATOM 0 HB2 ALA A 81 2.013 -1.180 -11.615 1.00 74.11 H new ATOM 0 HB3 ALA A 81 2.051 0.454 -10.911 1.00 74.11 H new ATOM 234 N ALA A 82 3.917 1.010 -8.656 1.00 4.31 N ATOM 235 CA ALA A 82 4.734 2.049 -8.041 1.00 53.11 C ATOM 236 C ALA A 82 5.829 1.444 -7.167 1.00 15.43 C ATOM 237 O ALA A 82 6.955 1.926 -7.165 1.00 32.22 O ATOM 238 CB ALA A 82 3.870 3.009 -7.236 1.00 61.21 C ATOM 0 H ALA A 82 2.939 1.025 -8.365 1.00 4.31 H new ATOM 0 HA ALA A 82 5.217 2.611 -8.840 1.00 53.11 H new ATOM 0 HB1 ALA A 82 4.500 3.776 -6.786 1.00 61.21 H new ATOM 0 HB2 ALA A 82 3.139 3.480 -7.894 1.00 61.21 H new ATOM 0 HB3 ALA A 82 3.350 2.460 -6.451 1.00 61.21 H new ATOM 244 N ILE A 83 5.498 0.374 -6.444 1.00 25.32 N ATOM 245 CA ILE A 83 6.476 -0.325 -5.607 1.00 75.21 C ATOM 246 C ILE A 83 7.534 -0.974 -6.501 1.00 14.04 C ATOM 247 O ILE A 83 8.723 -0.885 -6.234 1.00 24.23 O ATOM 248 CB ILE A 83 5.816 -1.416 -4.707 1.00 64.42 C ATOM 249 CG1 ILE A 83 4.733 -0.802 -3.812 1.00 5.12 C ATOM 250 CG2 ILE A 83 6.874 -2.112 -3.842 1.00 34.40 C ATOM 251 CD1 ILE A 83 3.978 -1.803 -2.959 1.00 71.21 C ATOM 0 H ILE A 83 4.561 -0.028 -6.420 1.00 25.32 H new ATOM 0 HA ILE A 83 6.931 0.412 -4.946 1.00 75.21 H new ATOM 0 HB ILE A 83 5.351 -2.154 -5.360 1.00 64.42 H new ATOM 0 HG12 ILE A 83 5.196 -0.063 -3.158 1.00 5.12 H new ATOM 0 HG13 ILE A 83 4.020 -0.269 -4.441 1.00 5.12 H new ATOM 0 HG21 ILE A 83 6.396 -2.869 -3.221 1.00 34.40 H new ATOM 0 HG22 ILE A 83 7.616 -2.586 -4.485 1.00 34.40 H new ATOM 0 HG23 ILE A 83 7.364 -1.376 -3.204 1.00 34.40 H new ATOM 0 HD11 ILE A 83 3.233 -1.281 -2.359 1.00 71.21 H new ATOM 0 HD12 ILE A 83 3.482 -2.529 -3.603 1.00 71.21 H new ATOM 0 HD13 ILE A 83 4.676 -2.320 -2.301 1.00 71.21 H new ATOM 263 N ARG A 84 7.075 -1.591 -7.577 1.00 73.32 N ATOM 264 CA ARG A 84 7.946 -2.227 -8.573 1.00 34.32 C ATOM 265 C ARG A 84 8.903 -1.219 -9.192 1.00 62.23 C ATOM 266 O ARG A 84 10.102 -1.475 -9.338 1.00 41.04 O ATOM 267 CB ARG A 84 7.091 -2.865 -9.655 1.00 3.02 C ATOM 268 CG ARG A 84 6.523 -4.218 -9.292 1.00 53.01 C ATOM 269 CD ARG A 84 5.237 -4.511 -10.048 1.00 21.44 C ATOM 270 NE ARG A 84 5.288 -4.105 -11.465 1.00 24.34 N ATOM 271 CZ ARG A 84 4.506 -4.599 -12.434 1.00 52.45 C ATOM 272 NH1 ARG A 84 3.769 -5.686 -12.219 1.00 54.31 N ATOM 273 NH2 ARG A 84 4.489 -4.021 -13.630 1.00 4.32 N ATOM 0 H ARG A 84 6.081 -1.670 -7.793 1.00 73.32 H new ATOM 0 HA ARG A 84 8.542 -2.991 -8.075 1.00 34.32 H new ATOM 0 HB2 ARG A 84 6.267 -2.192 -9.893 1.00 3.02 H new ATOM 0 HB3 ARG A 84 7.690 -2.968 -10.560 1.00 3.02 H new ATOM 0 HG2 ARG A 84 7.258 -4.992 -9.512 1.00 53.01 H new ATOM 0 HG3 ARG A 84 6.331 -4.256 -8.220 1.00 53.01 H new ATOM 0 HD2 ARG A 84 5.025 -5.579 -9.991 1.00 21.44 H new ATOM 0 HD3 ARG A 84 4.411 -3.995 -9.559 1.00 21.44 H new ATOM 0 HE ARG A 84 5.971 -3.394 -11.727 1.00 24.34 H new ATOM 0 HH11 ARG A 84 3.797 -6.150 -11.311 1.00 54.31 H new ATOM 0 HH12 ARG A 84 3.176 -6.056 -12.962 1.00 54.31 H new ATOM 0 HH21 ARG A 84 5.071 -3.203 -13.809 1.00 4.32 H new ATOM 0 HH22 ARG A 84 3.894 -4.396 -14.369 1.00 4.32 H new ATOM 287 N GLU A 85 8.374 -0.074 -9.534 1.00 60.30 N ATOM 288 CA GLU A 85 9.159 0.990 -10.111 1.00 11.52 C ATOM 289 C GLU A 85 10.131 1.569 -9.100 1.00 72.43 C ATOM 290 O GLU A 85 11.274 1.870 -9.438 1.00 3.14 O ATOM 291 CB GLU A 85 8.261 2.052 -10.686 1.00 64.31 C ATOM 292 CG GLU A 85 7.467 1.566 -11.878 1.00 24.25 C ATOM 293 CD GLU A 85 6.587 2.618 -12.443 1.00 51.43 C ATOM 294 OE1 GLU A 85 5.413 2.327 -12.782 1.00 60.52 O ATOM 295 OE2 GLU A 85 7.031 3.753 -12.570 1.00 62.44 O ATOM 0 H GLU A 85 7.385 0.150 -9.421 1.00 60.30 H new ATOM 0 HA GLU A 85 9.754 0.574 -10.924 1.00 11.52 H new ATOM 0 HB2 GLU A 85 7.574 2.397 -9.914 1.00 64.31 H new ATOM 0 HB3 GLU A 85 8.864 2.910 -10.983 1.00 64.31 H new ATOM 0 HG2 GLU A 85 8.153 1.218 -12.650 1.00 24.25 H new ATOM 0 HG3 GLU A 85 6.860 0.710 -11.582 1.00 24.25 H new ATOM 302 N TRP A 86 9.691 1.673 -7.853 1.00 42.30 N ATOM 303 CA TRP A 86 10.522 2.144 -6.771 1.00 24.11 C ATOM 304 C TRP A 86 11.674 1.161 -6.590 1.00 31.11 C ATOM 305 O TRP A 86 12.835 1.556 -6.412 1.00 41.41 O ATOM 306 CB TRP A 86 9.666 2.247 -5.497 1.00 53.24 C ATOM 307 CG TRP A 86 10.404 2.611 -4.249 1.00 64.44 C ATOM 308 CD1 TRP A 86 10.590 3.853 -3.736 1.00 50.50 C ATOM 309 CD2 TRP A 86 11.024 1.703 -3.342 1.00 41.41 C ATOM 310 NE1 TRP A 86 11.320 3.774 -2.580 1.00 63.32 N ATOM 311 CE2 TRP A 86 11.597 2.463 -2.316 1.00 32.42 C ATOM 312 CE3 TRP A 86 11.155 0.319 -3.314 1.00 11.03 C ATOM 313 CZ2 TRP A 86 12.297 1.885 -1.269 1.00 43.21 C ATOM 314 CZ3 TRP A 86 11.848 -0.257 -2.274 1.00 31.03 C ATOM 315 CH2 TRP A 86 12.411 0.526 -1.266 1.00 10.55 C ATOM 0 H TRP A 86 8.742 1.430 -7.570 1.00 42.30 H new ATOM 0 HA TRP A 86 10.933 3.130 -6.986 1.00 24.11 H new ATOM 0 HB2 TRP A 86 8.885 2.989 -5.665 1.00 53.24 H new ATOM 0 HB3 TRP A 86 9.168 1.290 -5.337 1.00 53.24 H new ATOM 0 HD1 TRP A 86 10.218 4.767 -4.174 1.00 50.50 H new ATOM 0 HE1 TRP A 86 11.610 4.567 -2.008 1.00 63.32 H new ATOM 0 HE3 TRP A 86 10.722 -0.291 -4.093 1.00 11.03 H new ATOM 0 HZ2 TRP A 86 12.735 2.487 -0.486 1.00 43.21 H new ATOM 0 HZ3 TRP A 86 11.958 -1.331 -2.238 1.00 31.03 H new ATOM 0 HH2 TRP A 86 12.950 0.044 -0.464 1.00 10.55 H new ATOM 326 N ALA A 87 11.343 -0.113 -6.685 1.00 33.32 N ATOM 327 CA ALA A 87 12.295 -1.185 -6.596 1.00 42.15 C ATOM 328 C ALA A 87 13.354 -1.050 -7.677 1.00 44.11 C ATOM 329 O ALA A 87 14.543 -1.137 -7.390 1.00 11.35 O ATOM 330 CB ALA A 87 11.588 -2.519 -6.705 1.00 10.33 C ATOM 0 H ALA A 87 10.384 -0.430 -6.829 1.00 33.32 H new ATOM 0 HA ALA A 87 12.791 -1.132 -5.627 1.00 42.15 H new ATOM 0 HB1 ALA A 87 12.319 -3.325 -6.636 1.00 10.33 H new ATOM 0 HB2 ALA A 87 10.865 -2.615 -5.895 1.00 10.33 H new ATOM 0 HB3 ALA A 87 11.070 -2.579 -7.662 1.00 10.33 H new ATOM 336 N ARG A 88 12.928 -0.799 -8.911 1.00 24.33 N ATOM 337 CA ARG A 88 13.874 -0.621 -10.011 1.00 74.23 C ATOM 338 C ARG A 88 14.750 0.616 -9.791 1.00 24.22 C ATOM 339 O ARG A 88 15.966 0.559 -9.972 1.00 41.44 O ATOM 340 CB ARG A 88 13.188 -0.519 -11.367 1.00 4.05 C ATOM 341 CG ARG A 88 12.398 -1.744 -11.790 1.00 31.33 C ATOM 342 CD ARG A 88 12.215 -1.721 -13.288 1.00 44.44 C ATOM 343 NE ARG A 88 11.354 -2.798 -13.811 1.00 62.23 N ATOM 344 CZ ARG A 88 11.807 -3.888 -14.455 1.00 34.31 C ATOM 345 NH1 ARG A 88 13.092 -4.219 -14.372 1.00 12.45 N ATOM 346 NH2 ARG A 88 10.965 -4.672 -15.135 1.00 60.20 N ATOM 0 H ARG A 88 11.946 -0.715 -9.174 1.00 24.33 H new ATOM 0 HA ARG A 88 14.498 -1.515 -10.018 1.00 74.23 H new ATOM 0 HB2 ARG A 88 12.516 0.339 -11.352 1.00 4.05 H new ATOM 0 HB3 ARG A 88 13.945 -0.317 -12.124 1.00 4.05 H new ATOM 0 HG2 ARG A 88 12.922 -2.651 -11.489 1.00 31.33 H new ATOM 0 HG3 ARG A 88 11.428 -1.756 -11.293 1.00 31.33 H new ATOM 0 HD2 ARG A 88 11.789 -0.760 -13.576 1.00 44.44 H new ATOM 0 HD3 ARG A 88 13.194 -1.791 -13.763 1.00 44.44 H new ATOM 0 HE ARG A 88 10.347 -2.710 -13.675 1.00 62.23 H new ATOM 0 HH11 ARG A 88 13.732 -3.647 -13.821 1.00 12.45 H new ATOM 0 HH12 ARG A 88 13.438 -5.045 -14.859 1.00 12.45 H new ATOM 0 HH21 ARG A 88 9.971 -4.445 -15.168 1.00 60.20 H new ATOM 0 HH22 ARG A 88 11.316 -5.497 -15.621 1.00 60.20 H new ATOM 360 N ARG A 89 14.125 1.711 -9.349 1.00 74.13 N ATOM 361 CA ARG A 89 14.819 2.985 -9.086 1.00 53.24 C ATOM 362 C ARG A 89 15.897 2.817 -8.018 1.00 54.14 C ATOM 363 O ARG A 89 16.970 3.421 -8.095 1.00 43.21 O ATOM 364 CB ARG A 89 13.826 4.063 -8.605 1.00 74.24 C ATOM 365 CG ARG A 89 12.826 4.585 -9.637 1.00 13.30 C ATOM 366 CD ARG A 89 13.510 5.392 -10.726 1.00 5.24 C ATOM 367 NE ARG A 89 12.542 6.076 -11.601 1.00 4.13 N ATOM 368 CZ ARG A 89 12.751 7.273 -12.198 1.00 1.01 C ATOM 369 NH1 ARG A 89 13.883 7.947 -11.994 1.00 53.35 N ATOM 370 NH2 ARG A 89 11.811 7.804 -12.966 1.00 20.24 N ATOM 0 H ARG A 89 13.123 1.744 -9.162 1.00 74.13 H new ATOM 0 HA ARG A 89 15.279 3.295 -10.024 1.00 53.24 H new ATOM 0 HB2 ARG A 89 13.265 3.658 -7.763 1.00 74.24 H new ATOM 0 HB3 ARG A 89 14.399 4.910 -8.228 1.00 74.24 H new ATOM 0 HG2 ARG A 89 12.295 3.745 -10.086 1.00 13.30 H new ATOM 0 HG3 ARG A 89 12.080 5.205 -9.139 1.00 13.30 H new ATOM 0 HD2 ARG A 89 14.170 6.130 -10.269 1.00 5.24 H new ATOM 0 HD3 ARG A 89 14.137 4.732 -11.326 1.00 5.24 H new ATOM 0 HE ARG A 89 11.649 5.614 -11.769 1.00 4.13 H new ATOM 0 HH11 ARG A 89 14.603 7.562 -11.383 1.00 53.35 H new ATOM 0 HH12 ARG A 89 14.029 8.848 -12.449 1.00 53.35 H new ATOM 0 HH21 ARG A 89 10.929 7.311 -13.108 1.00 20.24 H new ATOM 0 HH22 ARG A 89 11.969 8.706 -13.416 1.00 20.24 H new ATOM 384 N ASN A 90 15.601 1.999 -7.036 1.00 21.21 N ATOM 385 CA ASN A 90 16.494 1.780 -5.904 1.00 40.41 C ATOM 386 C ASN A 90 17.490 0.651 -6.140 1.00 41.12 C ATOM 387 O ASN A 90 18.542 0.603 -5.494 1.00 71.10 O ATOM 388 CB ASN A 90 15.688 1.563 -4.624 1.00 54.43 C ATOM 389 CG ASN A 90 15.125 2.858 -4.061 1.00 60.44 C ATOM 390 OD1 ASN A 90 15.753 3.511 -3.231 1.00 15.15 O ATOM 391 ND2 ASN A 90 13.960 3.243 -4.506 1.00 62.52 N ATOM 0 H ASN A 90 14.735 1.462 -6.992 1.00 21.21 H new ATOM 0 HA ASN A 90 17.093 2.683 -5.789 1.00 40.41 H new ATOM 0 HB2 ASN A 90 14.869 0.873 -4.827 1.00 54.43 H new ATOM 0 HB3 ASN A 90 16.323 1.091 -3.874 1.00 54.43 H new ATOM 0 HD21 ASN A 90 13.545 4.110 -4.164 1.00 62.52 H new ATOM 0 HD22 ASN A 90 13.465 2.677 -5.195 1.00 62.52 H new ATOM 398 N GLY A 91 17.170 -0.240 -7.053 1.00 44.44 N ATOM 399 CA GLY A 91 18.088 -1.315 -7.399 1.00 15.15 C ATOM 400 C GLY A 91 17.735 -2.637 -6.743 1.00 4.34 C ATOM 401 O GLY A 91 18.613 -3.416 -6.375 1.00 24.43 O ATOM 0 H GLY A 91 16.290 -0.246 -7.568 1.00 44.44 H new ATOM 0 HA2 GLY A 91 18.095 -1.444 -8.481 1.00 15.15 H new ATOM 0 HA3 GLY A 91 19.098 -1.030 -7.106 1.00 15.15 H new ATOM 405 N HIS A 92 16.463 -2.892 -6.594 1.00 4.02 N ATOM 406 CA HIS A 92 15.989 -4.123 -6.011 1.00 61.30 C ATOM 407 C HIS A 92 15.660 -5.117 -7.100 1.00 74.33 C ATOM 408 O HIS A 92 15.555 -4.752 -8.285 1.00 74.55 O ATOM 409 CB HIS A 92 14.750 -3.896 -5.134 1.00 3.22 C ATOM 410 CG HIS A 92 14.985 -3.116 -3.877 1.00 62.52 C ATOM 411 ND1 HIS A 92 15.155 -3.684 -2.638 1.00 42.24 N ATOM 412 CD2 HIS A 92 15.048 -1.785 -3.686 1.00 12.21 C ATOM 413 CE1 HIS A 92 15.311 -2.705 -1.752 1.00 2.34 C ATOM 414 NE2 HIS A 92 15.254 -1.520 -2.340 1.00 64.42 N ATOM 0 H HIS A 92 15.721 -2.250 -6.874 1.00 4.02 H new ATOM 0 HA HIS A 92 16.785 -4.516 -5.378 1.00 61.30 H new ATOM 0 HB2 HIS A 92 13.996 -3.378 -5.727 1.00 3.22 H new ATOM 0 HB3 HIS A 92 14.333 -4.867 -4.866 1.00 3.22 H new ATOM 0 HD2 HIS A 92 14.953 -1.039 -4.461 1.00 12.21 H new ATOM 0 HE1 HIS A 92 15.464 -2.856 -0.694 1.00 2.34 H new ATOM 0 HE2 HIS A 92 15.343 -0.606 -1.897 1.00 64.42 H new ATOM 422 N ASN A 93 15.528 -6.357 -6.708 1.00 30.30 N ATOM 423 CA ASN A 93 15.160 -7.437 -7.608 1.00 32.42 C ATOM 424 C ASN A 93 13.680 -7.696 -7.470 1.00 54.24 C ATOM 425 O ASN A 93 13.248 -8.294 -6.488 1.00 14.54 O ATOM 426 CB ASN A 93 15.923 -8.738 -7.266 1.00 0.14 C ATOM 427 CG ASN A 93 17.423 -8.643 -7.454 1.00 44.31 C ATOM 428 OD1 ASN A 93 17.952 -8.950 -8.526 1.00 15.40 O ATOM 429 ND2 ASN A 93 18.127 -8.245 -6.424 1.00 15.30 N ATOM 0 H ASN A 93 15.673 -6.657 -5.744 1.00 30.30 H new ATOM 0 HA ASN A 93 15.416 -7.142 -8.626 1.00 32.42 H new ATOM 0 HB2 ASN A 93 15.714 -9.008 -6.231 1.00 0.14 H new ATOM 0 HB3 ASN A 93 15.540 -9.546 -7.890 1.00 0.14 H new ATOM 0 HD21 ASN A 93 19.143 -8.182 -6.494 1.00 15.30 H new ATOM 0 HD22 ASN A 93 17.660 -7.998 -5.552 1.00 15.30 H new ATOM 436 N VAL A 94 12.900 -7.186 -8.391 1.00 4.34 N ATOM 437 CA VAL A 94 11.451 -7.399 -8.397 1.00 44.13 C ATOM 438 C VAL A 94 10.983 -7.578 -9.828 1.00 23.15 C ATOM 439 O VAL A 94 10.301 -8.560 -10.157 1.00 30.03 O ATOM 440 CB VAL A 94 10.648 -6.214 -7.747 1.00 54.41 C ATOM 441 CG1 VAL A 94 9.146 -6.470 -7.816 1.00 32.14 C ATOM 442 CG2 VAL A 94 11.053 -5.993 -6.300 1.00 11.12 C ATOM 0 H VAL A 94 13.239 -6.611 -9.162 1.00 4.34 H new ATOM 0 HA VAL A 94 11.257 -8.289 -7.798 1.00 44.13 H new ATOM 0 HB VAL A 94 10.888 -5.317 -8.318 1.00 54.41 H new ATOM 0 HG11 VAL A 94 8.613 -5.636 -7.360 1.00 32.14 H new ATOM 0 HG12 VAL A 94 8.841 -6.569 -8.858 1.00 32.14 H new ATOM 0 HG13 VAL A 94 8.908 -7.389 -7.280 1.00 32.14 H new ATOM 0 HG21 VAL A 94 10.478 -5.166 -5.883 1.00 11.12 H new ATOM 0 HG22 VAL A 94 10.857 -6.898 -5.725 1.00 11.12 H new ATOM 0 HG23 VAL A 94 12.116 -5.756 -6.252 1.00 11.12 H new ATOM 452 N SER A 95 11.384 -6.625 -10.677 1.00 32.13 N ATOM 453 CA SER A 95 11.027 -6.597 -12.076 1.00 25.24 C ATOM 454 C SER A 95 9.490 -6.436 -12.215 1.00 11.22 C ATOM 455 O SER A 95 8.811 -5.982 -11.287 1.00 64.43 O ATOM 456 CB SER A 95 11.561 -7.877 -12.774 1.00 33.24 C ATOM 457 OG SER A 95 11.417 -7.847 -14.202 1.00 11.42 O ATOM 0 H SER A 95 11.976 -5.844 -10.394 1.00 32.13 H new ATOM 0 HA SER A 95 11.488 -5.743 -12.572 1.00 25.24 H new ATOM 0 HB2 SER A 95 12.614 -8.006 -12.525 1.00 33.24 H new ATOM 0 HB3 SER A 95 11.032 -8.745 -12.381 1.00 33.24 H new ATOM 0 HG SER A 95 10.768 -8.527 -14.480 1.00 11.42 H new ATOM 463 N THR A 96 8.978 -6.745 -13.364 1.00 11.35 N ATOM 464 CA THR A 96 7.573 -6.649 -13.642 1.00 44.33 C ATOM 465 C THR A 96 6.953 -8.039 -13.763 1.00 53.34 C ATOM 466 O THR A 96 5.854 -8.204 -14.275 1.00 1.23 O ATOM 467 CB THR A 96 7.390 -5.853 -14.944 1.00 23.41 C ATOM 468 OG1 THR A 96 8.390 -6.268 -15.899 1.00 13.41 O ATOM 469 CG2 THR A 96 7.547 -4.374 -14.681 1.00 11.40 C ATOM 0 H THR A 96 9.532 -7.078 -14.153 1.00 11.35 H new ATOM 0 HA THR A 96 7.067 -6.136 -12.824 1.00 44.33 H new ATOM 0 HB THR A 96 6.391 -6.043 -15.336 1.00 23.41 H new ATOM 0 HG1 THR A 96 8.276 -5.764 -16.732 1.00 13.41 H new ATOM 0 HG21 THR A 96 7.415 -3.823 -15.612 1.00 11.40 H new ATOM 0 HG22 THR A 96 6.797 -4.051 -13.959 1.00 11.40 H new ATOM 0 HG23 THR A 96 8.542 -4.179 -14.282 1.00 11.40 H new ATOM 477 N ARG A 97 7.660 -9.031 -13.248 1.00 72.04 N ATOM 478 CA ARG A 97 7.229 -10.410 -13.351 1.00 72.33 C ATOM 479 C ARG A 97 7.180 -11.042 -11.968 1.00 13.34 C ATOM 480 O ARG A 97 8.224 -11.209 -11.322 1.00 1.51 O ATOM 481 CB ARG A 97 8.192 -11.211 -14.240 1.00 61.33 C ATOM 482 CG ARG A 97 8.310 -10.702 -15.667 1.00 72.22 C ATOM 483 CD ARG A 97 9.350 -11.473 -16.463 1.00 33.23 C ATOM 484 NE ARG A 97 9.030 -12.898 -16.592 1.00 73.03 N ATOM 485 CZ ARG A 97 9.889 -13.905 -16.373 1.00 44.11 C ATOM 486 NH1 ARG A 97 11.075 -13.668 -15.798 1.00 31.31 N ATOM 487 NH2 ARG A 97 9.540 -15.151 -16.690 1.00 51.40 N ATOM 0 H ARG A 97 8.541 -8.902 -12.751 1.00 72.04 H new ATOM 0 HA ARG A 97 6.235 -10.427 -13.798 1.00 72.33 H new ATOM 0 HB2 ARG A 97 9.181 -11.201 -13.782 1.00 61.33 H new ATOM 0 HB3 ARG A 97 7.863 -12.250 -14.265 1.00 61.33 H new ATOM 0 HG2 ARG A 97 7.342 -10.783 -16.162 1.00 72.22 H new ATOM 0 HG3 ARG A 97 8.574 -9.645 -15.654 1.00 72.22 H new ATOM 0 HD2 ARG A 97 9.438 -11.034 -17.457 1.00 33.23 H new ATOM 0 HD3 ARG A 97 10.322 -11.366 -15.981 1.00 33.23 H new ATOM 0 HE ARG A 97 8.080 -13.143 -16.870 1.00 73.03 H new ATOM 0 HH11 ARG A 97 11.329 -12.719 -15.524 1.00 31.31 H new ATOM 0 HH12 ARG A 97 11.725 -14.437 -15.634 1.00 31.31 H new ATOM 0 HH21 ARG A 97 8.623 -15.336 -17.097 1.00 51.40 H new ATOM 0 HH22 ARG A 97 10.190 -15.920 -16.525 1.00 51.40 H new ATOM 501 N GLY A 98 6.002 -11.380 -11.516 1.00 22.40 N ATOM 502 CA GLY A 98 5.858 -12.006 -10.229 1.00 50.32 C ATOM 503 C GLY A 98 5.199 -11.087 -9.241 1.00 50.24 C ATOM 504 O GLY A 98 4.754 -9.993 -9.602 1.00 31.23 O ATOM 0 H GLY A 98 5.128 -11.232 -12.020 1.00 22.40 H new ATOM 0 HA2 GLY A 98 5.268 -12.917 -10.330 1.00 50.32 H new ATOM 0 HA3 GLY A 98 6.838 -12.301 -9.855 1.00 50.32 H new ATOM 508 N ARG A 99 5.111 -11.523 -8.013 1.00 40.44 N ATOM 509 CA ARG A 99 4.547 -10.715 -6.967 1.00 64.52 C ATOM 510 C ARG A 99 5.686 -10.086 -6.179 1.00 23.43 C ATOM 511 O ARG A 99 6.750 -10.687 -6.046 1.00 65.45 O ATOM 512 CB ARG A 99 3.597 -11.550 -6.088 1.00 62.14 C ATOM 513 CG ARG A 99 2.989 -10.794 -4.921 1.00 2.42 C ATOM 514 CD ARG A 99 1.847 -11.561 -4.273 1.00 44.01 C ATOM 515 NE ARG A 99 0.693 -11.675 -5.180 1.00 1.25 N ATOM 516 CZ ARG A 99 -0.592 -11.495 -4.833 1.00 4.42 C ATOM 517 NH1 ARG A 99 -0.928 -11.245 -3.568 1.00 45.05 N ATOM 518 NH2 ARG A 99 -1.536 -11.582 -5.760 1.00 53.13 N ATOM 0 H ARG A 99 5.427 -12.445 -7.711 1.00 40.44 H new ATOM 0 HA ARG A 99 3.938 -9.913 -7.386 1.00 64.52 H new ATOM 0 HB2 ARG A 99 2.792 -11.937 -6.712 1.00 62.14 H new ATOM 0 HB3 ARG A 99 4.143 -12.411 -5.702 1.00 62.14 H new ATOM 0 HG2 ARG A 99 3.760 -10.596 -4.177 1.00 2.42 H new ATOM 0 HG3 ARG A 99 2.625 -9.827 -5.267 1.00 2.42 H new ATOM 0 HD2 ARG A 99 2.189 -12.557 -3.991 1.00 44.01 H new ATOM 0 HD3 ARG A 99 1.542 -11.057 -3.356 1.00 44.01 H new ATOM 0 HE ARG A 99 0.885 -11.910 -6.154 1.00 1.25 H new ATOM 0 HH11 ARG A 99 -0.206 -11.188 -2.850 1.00 45.05 H new ATOM 0 HH12 ARG A 99 -1.908 -11.110 -3.318 1.00 45.05 H new ATOM 0 HH21 ARG A 99 -1.284 -11.784 -6.727 1.00 53.13 H new ATOM 0 HH22 ARG A 99 -2.514 -11.447 -5.506 1.00 53.13 H new ATOM 532 N ILE A 100 5.474 -8.892 -5.706 1.00 62.43 N ATOM 533 CA ILE A 100 6.499 -8.123 -5.026 1.00 23.33 C ATOM 534 C ILE A 100 6.829 -8.726 -3.657 1.00 51.12 C ATOM 535 O ILE A 100 5.912 -9.029 -2.874 1.00 44.23 O ATOM 536 CB ILE A 100 6.021 -6.674 -4.822 1.00 22.13 C ATOM 537 CG1 ILE A 100 5.507 -6.101 -6.136 1.00 55.35 C ATOM 538 CG2 ILE A 100 7.153 -5.806 -4.279 1.00 25.03 C ATOM 539 CD1 ILE A 100 4.904 -4.739 -5.989 1.00 44.35 C ATOM 0 H ILE A 100 4.577 -8.411 -5.778 1.00 62.43 H new ATOM 0 HA ILE A 100 7.394 -8.143 -5.648 1.00 23.33 H new ATOM 0 HB ILE A 100 5.209 -6.678 -4.095 1.00 22.13 H new ATOM 0 HG12 ILE A 100 6.329 -6.052 -6.850 1.00 55.35 H new ATOM 0 HG13 ILE A 100 4.762 -6.778 -6.554 1.00 55.35 H new ATOM 0 HG21 ILE A 100 6.795 -4.786 -4.142 1.00 25.03 H new ATOM 0 HG22 ILE A 100 7.490 -6.204 -3.322 1.00 25.03 H new ATOM 0 HG23 ILE A 100 7.983 -5.807 -4.985 1.00 25.03 H new ATOM 0 HD11 ILE A 100 4.557 -4.388 -6.961 1.00 44.35 H new ATOM 0 HD12 ILE A 100 4.062 -4.787 -5.299 1.00 44.35 H new ATOM 0 HD13 ILE A 100 5.653 -4.049 -5.600 1.00 44.35 H new ATOM 551 N PRO A 101 8.129 -8.936 -3.359 1.00 42.22 N ATOM 552 CA PRO A 101 8.562 -9.412 -2.053 1.00 51.44 C ATOM 553 C PRO A 101 8.210 -8.400 -0.962 1.00 34.21 C ATOM 554 O PRO A 101 8.487 -7.182 -1.099 1.00 22.41 O ATOM 555 CB PRO A 101 10.088 -9.535 -2.177 1.00 13.22 C ATOM 556 CG PRO A 101 10.374 -9.523 -3.634 1.00 32.15 C ATOM 557 CD PRO A 101 9.260 -8.756 -4.284 1.00 15.44 C ATOM 0 HA PRO A 101 8.081 -10.351 -1.780 1.00 51.44 H new ATOM 0 HB2 PRO A 101 10.590 -8.709 -1.673 1.00 13.22 H new ATOM 0 HB3 PRO A 101 10.446 -10.455 -1.715 1.00 13.22 H new ATOM 0 HG2 PRO A 101 11.337 -9.053 -3.836 1.00 32.15 H new ATOM 0 HG3 PRO A 101 10.426 -10.538 -4.027 1.00 32.15 H new ATOM 0 HD2 PRO A 101 9.515 -7.703 -4.405 1.00 15.44 H new ATOM 0 HD3 PRO A 101 9.032 -9.144 -5.277 1.00 15.44 H new ATOM 565 N ALA A 102 7.653 -8.894 0.126 1.00 44.30 N ATOM 566 CA ALA A 102 7.196 -8.070 1.241 1.00 41.34 C ATOM 567 C ALA A 102 8.333 -7.263 1.870 1.00 74.33 C ATOM 568 O ALA A 102 8.098 -6.241 2.513 1.00 60.42 O ATOM 569 CB ALA A 102 6.498 -8.925 2.281 1.00 22.40 C ATOM 0 H ALA A 102 7.500 -9.892 0.268 1.00 44.30 H new ATOM 0 HA ALA A 102 6.482 -7.350 0.842 1.00 41.34 H new ATOM 0 HB1 ALA A 102 6.164 -8.295 3.105 1.00 22.40 H new ATOM 0 HB2 ALA A 102 5.637 -9.418 1.829 1.00 22.40 H new ATOM 0 HB3 ALA A 102 7.191 -9.678 2.658 1.00 22.40 H new ATOM 575 N ASP A 103 9.560 -7.724 1.673 1.00 74.01 N ATOM 576 CA ASP A 103 10.743 -7.004 2.137 1.00 63.42 C ATOM 577 C ASP A 103 10.837 -5.679 1.407 1.00 54.05 C ATOM 578 O ASP A 103 11.068 -4.626 2.017 1.00 4.21 O ATOM 579 CB ASP A 103 12.027 -7.812 1.888 1.00 24.55 C ATOM 580 CG ASP A 103 12.036 -9.155 2.567 1.00 14.52 C ATOM 581 OD1 ASP A 103 12.144 -9.220 3.812 1.00 12.43 O ATOM 582 OD2 ASP A 103 11.922 -10.179 1.871 1.00 14.43 O ATOM 0 H ASP A 103 9.765 -8.600 1.192 1.00 74.01 H new ATOM 0 HA ASP A 103 10.646 -6.843 3.211 1.00 63.42 H new ATOM 0 HB2 ASP A 103 12.153 -7.956 0.815 1.00 24.55 H new ATOM 0 HB3 ASP A 103 12.883 -7.233 2.235 1.00 24.55 H new ATOM 587 N VAL A 104 10.577 -5.729 0.102 1.00 44.44 N ATOM 588 CA VAL A 104 10.624 -4.551 -0.739 1.00 2.42 C ATOM 589 C VAL A 104 9.426 -3.683 -0.426 1.00 70.35 C ATOM 590 O VAL A 104 9.541 -2.478 -0.336 1.00 41.43 O ATOM 591 CB VAL A 104 10.643 -4.924 -2.258 1.00 0.51 C ATOM 592 CG1 VAL A 104 10.563 -3.682 -3.135 1.00 72.11 C ATOM 593 CG2 VAL A 104 11.909 -5.688 -2.592 1.00 74.12 C ATOM 0 H VAL A 104 10.330 -6.586 -0.393 1.00 44.44 H new ATOM 0 HA VAL A 104 11.546 -4.009 -0.531 1.00 2.42 H new ATOM 0 HB VAL A 104 9.771 -5.547 -2.456 1.00 0.51 H new ATOM 0 HG11 VAL A 104 10.578 -3.976 -4.184 1.00 72.11 H new ATOM 0 HG12 VAL A 104 9.639 -3.145 -2.922 1.00 72.11 H new ATOM 0 HG13 VAL A 104 11.415 -3.034 -2.927 1.00 72.11 H new ATOM 0 HG21 VAL A 104 11.911 -5.942 -3.652 1.00 74.12 H new ATOM 0 HG22 VAL A 104 12.778 -5.070 -2.365 1.00 74.12 H new ATOM 0 HG23 VAL A 104 11.949 -6.602 -1.999 1.00 74.12 H new ATOM 603 N ILE A 105 8.290 -4.324 -0.209 1.00 14.21 N ATOM 604 CA ILE A 105 7.058 -3.617 0.142 1.00 54.10 C ATOM 605 C ILE A 105 7.235 -2.818 1.440 1.00 52.43 C ATOM 606 O ILE A 105 6.881 -1.642 1.503 1.00 73.52 O ATOM 607 CB ILE A 105 5.857 -4.591 0.268 1.00 41.45 C ATOM 608 CG1 ILE A 105 5.642 -5.307 -1.065 1.00 11.22 C ATOM 609 CG2 ILE A 105 4.586 -3.850 0.692 1.00 22.14 C ATOM 610 CD1 ILE A 105 4.523 -6.314 -1.065 1.00 31.13 C ATOM 0 H ILE A 105 8.190 -5.337 -0.269 1.00 14.21 H new ATOM 0 HA ILE A 105 6.842 -2.921 -0.668 1.00 54.10 H new ATOM 0 HB ILE A 105 6.082 -5.326 1.041 1.00 41.45 H new ATOM 0 HG12 ILE A 105 5.441 -4.561 -1.834 1.00 11.22 H new ATOM 0 HG13 ILE A 105 6.567 -5.812 -1.344 1.00 11.22 H new ATOM 0 HG21 ILE A 105 3.761 -4.558 0.772 1.00 22.14 H new ATOM 0 HG22 ILE A 105 4.749 -3.372 1.658 1.00 22.14 H new ATOM 0 HG23 ILE A 105 4.342 -3.091 -0.052 1.00 22.14 H new ATOM 0 HD11 ILE A 105 4.445 -6.771 -2.051 1.00 31.13 H new ATOM 0 HD12 ILE A 105 4.728 -7.086 -0.323 1.00 31.13 H new ATOM 0 HD13 ILE A 105 3.585 -5.816 -0.821 1.00 31.13 H new ATOM 622 N ASP A 106 7.831 -3.438 2.449 1.00 32.21 N ATOM 623 CA ASP A 106 8.054 -2.754 3.718 1.00 63.14 C ATOM 624 C ASP A 106 9.047 -1.638 3.534 1.00 33.24 C ATOM 625 O ASP A 106 8.838 -0.530 4.016 1.00 54.44 O ATOM 626 CB ASP A 106 8.528 -3.704 4.820 1.00 11.43 C ATOM 627 CG ASP A 106 8.847 -2.963 6.112 1.00 50.44 C ATOM 628 OD1 ASP A 106 7.915 -2.575 6.848 1.00 62.11 O ATOM 629 OD2 ASP A 106 10.036 -2.760 6.417 1.00 32.44 O ATOM 0 H ASP A 106 8.166 -4.401 2.417 1.00 32.21 H new ATOM 0 HA ASP A 106 7.095 -2.345 4.037 1.00 63.14 H new ATOM 0 HB2 ASP A 106 7.758 -4.451 5.011 1.00 11.43 H new ATOM 0 HB3 ASP A 106 9.415 -4.240 4.481 1.00 11.43 H new ATOM 634 N ALA A 107 10.110 -1.925 2.795 1.00 20.12 N ATOM 635 CA ALA A 107 11.130 -0.936 2.490 1.00 12.44 C ATOM 636 C ALA A 107 10.515 0.268 1.759 1.00 55.30 C ATOM 637 O ALA A 107 10.840 1.423 2.060 1.00 11.42 O ATOM 638 CB ALA A 107 12.229 -1.572 1.663 1.00 61.30 C ATOM 0 H ALA A 107 10.287 -2.845 2.393 1.00 20.12 H new ATOM 0 HA ALA A 107 11.563 -0.572 3.422 1.00 12.44 H new ATOM 0 HB1 ALA A 107 12.992 -0.827 1.437 1.00 61.30 H new ATOM 0 HB2 ALA A 107 12.678 -2.392 2.224 1.00 61.30 H new ATOM 0 HB3 ALA A 107 11.809 -1.955 0.733 1.00 61.30 H new ATOM 644 N TYR A 108 9.617 -0.023 0.829 1.00 50.04 N ATOM 645 CA TYR A 108 8.875 0.976 0.072 1.00 3.52 C ATOM 646 C TYR A 108 8.072 1.863 1.003 1.00 62.11 C ATOM 647 O TYR A 108 8.282 3.069 1.048 1.00 75.01 O ATOM 648 CB TYR A 108 7.937 0.281 -0.938 1.00 2.52 C ATOM 649 CG TYR A 108 6.995 1.209 -1.693 1.00 42.22 C ATOM 650 CD1 TYR A 108 7.403 1.858 -2.838 1.00 53.42 C ATOM 651 CD2 TYR A 108 5.688 1.418 -1.254 1.00 44.10 C ATOM 652 CE1 TYR A 108 6.555 2.691 -3.532 1.00 22.02 C ATOM 653 CE2 TYR A 108 4.828 2.251 -1.940 1.00 32.24 C ATOM 654 CZ TYR A 108 5.267 2.885 -3.079 1.00 11.03 C ATOM 655 OH TYR A 108 4.417 3.711 -3.769 1.00 64.25 O ATOM 0 H TYR A 108 9.378 -0.981 0.574 1.00 50.04 H new ATOM 0 HA TYR A 108 9.586 1.600 -0.471 1.00 3.52 H new ATOM 0 HB2 TYR A 108 8.546 -0.260 -1.662 1.00 2.52 H new ATOM 0 HB3 TYR A 108 7.341 -0.460 -0.405 1.00 2.52 H new ATOM 0 HD1 TYR A 108 8.410 1.710 -3.199 1.00 53.42 H new ATOM 0 HD2 TYR A 108 5.343 0.919 -0.361 1.00 44.10 H new ATOM 0 HE1 TYR A 108 6.897 3.190 -4.427 1.00 22.02 H new ATOM 0 HE2 TYR A 108 3.819 2.404 -1.586 1.00 32.24 H new ATOM 0 HH TYR A 108 3.548 3.737 -3.317 1.00 64.25 H new ATOM 665 N HIS A 109 7.190 1.254 1.782 1.00 51.20 N ATOM 666 CA HIS A 109 6.311 1.997 2.688 1.00 51.53 C ATOM 667 C HIS A 109 7.092 2.691 3.807 1.00 44.24 C ATOM 668 O HIS A 109 6.588 3.603 4.456 1.00 44.20 O ATOM 669 CB HIS A 109 5.188 1.105 3.259 1.00 5.44 C ATOM 670 CG HIS A 109 4.142 0.686 2.251 1.00 32.23 C ATOM 671 ND1 HIS A 109 4.077 -0.406 1.452 1.00 2.23 N flip ATOM 672 CD2 HIS A 109 2.999 1.406 1.986 1.00 61.14 C flip ATOM 673 CE1 HIS A 109 2.904 -0.361 0.698 1.00 61.21 C flip ATOM 674 NE2 HIS A 109 2.295 0.754 1.061 1.00 3.13 N flip ATOM 0 H HIS A 109 7.060 0.243 1.808 1.00 51.20 H new ATOM 0 HA HIS A 109 5.838 2.778 2.092 1.00 51.53 H new ATOM 0 HB2 HIS A 109 5.637 0.210 3.690 1.00 5.44 H new ATOM 0 HB3 HIS A 109 4.696 1.639 4.072 1.00 5.44 H new ATOM 0 HD1 HIS A 109 4.777 -1.146 1.408 1.00 2.23 H new ATOM 0 HD2 HIS A 109 2.720 2.341 2.449 1.00 61.14 H new ATOM 0 HE1 HIS A 109 2.565 -1.085 -0.029 1.00 61.21 H new ATOM 682 N ALA A 110 8.311 2.242 4.034 1.00 72.44 N ATOM 683 CA ALA A 110 9.186 2.866 5.003 1.00 73.34 C ATOM 684 C ALA A 110 9.894 4.071 4.392 1.00 5.45 C ATOM 685 O ALA A 110 10.156 5.049 5.075 1.00 12.43 O ATOM 686 CB ALA A 110 10.216 1.870 5.516 1.00 73.44 C ATOM 0 H ALA A 110 8.719 1.440 3.555 1.00 72.44 H new ATOM 0 HA ALA A 110 8.574 3.203 5.840 1.00 73.34 H new ATOM 0 HB1 ALA A 110 10.864 2.359 6.243 1.00 73.44 H new ATOM 0 HB2 ALA A 110 9.706 1.031 5.990 1.00 73.44 H new ATOM 0 HB3 ALA A 110 10.816 1.506 4.682 1.00 73.44 H new ATOM 692 N ALA A 111 10.198 3.991 3.109 1.00 51.42 N ATOM 693 CA ALA A 111 10.923 5.055 2.425 1.00 75.05 C ATOM 694 C ALA A 111 10.008 6.164 1.907 1.00 31.02 C ATOM 695 O ALA A 111 10.405 7.333 1.865 1.00 21.32 O ATOM 696 CB ALA A 111 11.752 4.485 1.286 1.00 61.01 C ATOM 0 H ALA A 111 9.954 3.198 2.515 1.00 51.42 H new ATOM 0 HA ALA A 111 11.582 5.509 3.166 1.00 75.05 H new ATOM 0 HB1 ALA A 111 12.287 5.292 0.786 1.00 61.01 H new ATOM 0 HB2 ALA A 111 12.469 3.766 1.682 1.00 61.01 H new ATOM 0 HB3 ALA A 111 11.096 3.988 0.572 1.00 61.01 H new ATOM 702 N THR A 112 8.815 5.821 1.491 1.00 53.41 N ATOM 703 CA THR A 112 7.924 6.809 0.967 1.00 74.23 C ATOM 704 C THR A 112 6.714 7.012 1.920 1.00 11.11 C ATOM 705 O THR A 112 5.728 6.250 1.885 1.00 41.43 O ATOM 706 CB THR A 112 7.548 6.524 -0.550 1.00 11.33 C ATOM 707 OG1 THR A 112 6.847 7.628 -1.151 1.00 20.41 O ATOM 708 CG2 THR A 112 6.742 5.244 -0.739 1.00 3.41 C ATOM 709 OXT THR A 112 6.787 7.944 2.768 1.00 37.34 O ATOM 0 H THR A 112 8.446 4.870 1.507 1.00 53.41 H new ATOM 0 HA THR A 112 8.435 7.771 0.934 1.00 74.23 H new ATOM 0 HB THR A 112 8.504 6.393 -1.057 1.00 11.33 H new ATOM 0 HG1 THR A 112 6.636 7.413 -2.084 1.00 20.41 H new ATOM 0 HG21 THR A 112 6.518 5.108 -1.797 1.00 3.41 H new ATOM 0 HG22 THR A 112 7.320 4.393 -0.378 1.00 3.41 H new ATOM 0 HG23 THR A 112 5.811 5.314 -0.177 1.00 3.41 H new TER 717 THR A 112