USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 498 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 18 THR OG1 : rot 104:sc= -2.43 USER MOD Set 1.2: A 21 MET CE :methyl -165:sc= -5.05! (180deg=-5.61!) USER MOD Set 2.1: A 14 ASN : amide:sc= -4.22! K(o=-4.3!,f=-1.5) USER MOD Set 2.2: A 61 LYS NZ :NH3+ -159:sc= -0.0314 (180deg=0) USER MOD Set 3.1: A 2 GLN : amide:sc= -5.66! C(o=-5.1!,f=-15!) USER MOD Set 3.2: A 4 SER OG : rot -39:sc= 0.566 USER MOD Single : A 15 THR OG1 : rot 64:sc= -0.326 USER MOD Single : A 22 MET CE :methyl -169:sc= -4.33! (180deg=-5.02) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0314 USER MOD Single : A 24 THR OG1 : rot 101:sc= 0.804 USER MOD Single : A 28 SER OG : rot 180:sc= -0.344 USER MOD Single : A 30 THR OG1 : rot 39:sc= 0.203 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl -150:sc= -7.92! (180deg=-15.4!) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= -2.1! C(o=-2.1!,f=-8.1!) USER MOD Single : A 47 GLN : amide:sc= -1.56 K(o=-1.6,f=-0.41) USER MOD Single : A 51 MET CE :methyl 154:sc= -0.322 (180deg=-1.62!) USER MOD Single : A 53 THR OG1 : rot 90:sc= -1.05 USER MOD Single : A 54 THR OG1 : rot 160:sc= -3.48! USER MOD Single : A 56 MET CE :methyl -160:sc= -3.03 (180deg=-3.74!) USER MOD Single : A 59 MET CE :methyl 174:sc= -4.88! (180deg=-5.16!) USER MOD Single : A 63 TYR OH : rot 165:sc= -0.936 USER MOD ----------------------------------------------------------------- ATOM 32 N GLN A 2 -1.335 0.251 -4.773 1.00 73.34 N ATOM 33 CA GLN A 2 -1.828 1.357 -5.576 1.00 11.43 C ATOM 34 C GLN A 2 -2.549 0.832 -6.819 1.00 0.22 C ATOM 35 O GLN A 2 -2.045 -0.056 -7.504 1.00 44.24 O ATOM 36 CB GLN A 2 -0.690 2.305 -5.961 1.00 72.31 C ATOM 37 CG GLN A 2 0.041 1.804 -7.208 1.00 42.33 C ATOM 38 CD GLN A 2 -0.745 2.142 -8.477 1.00 62.50 C ATOM 39 OE1 GLN A 2 -1.048 1.289 -9.295 1.00 72.13 O ATOM 40 NE2 GLN A 2 -1.057 3.429 -8.594 1.00 45.11 N ATOM 0 HA GLN A 2 -2.542 1.923 -4.979 1.00 11.43 H new ATOM 0 HB2 GLN A 2 -1.089 3.303 -6.145 1.00 72.31 H new ATOM 0 HB3 GLN A 2 0.013 2.391 -5.132 1.00 72.31 H new ATOM 0 HG2 GLN A 2 1.032 2.255 -7.259 1.00 42.33 H new ATOM 0 HG3 GLN A 2 0.185 0.726 -7.141 1.00 42.33 H new ATOM 0 HE21 GLN A 2 -0.772 4.091 -7.872 1.00 45.11 H new ATOM 0 HE22 GLN A 2 -1.581 3.755 -9.406 1.00 45.11 H new ATOM 49 N GLU A 3 -3.717 1.403 -7.072 1.00 15.23 N ATOM 50 CA GLU A 3 -4.513 1.004 -8.220 1.00 63.53 C ATOM 51 C GLU A 3 -3.839 1.459 -9.517 1.00 32.45 C ATOM 52 O GLU A 3 -3.394 2.600 -9.621 1.00 4.40 O ATOM 53 CB GLU A 3 -5.937 1.554 -8.120 1.00 4.33 C ATOM 54 CG GLU A 3 -6.865 0.551 -7.433 1.00 33.10 C ATOM 55 CD GLU A 3 -8.313 1.046 -7.446 1.00 1.13 C ATOM 56 OE1 GLU A 3 -9.221 0.298 -7.838 1.00 44.13 O ATOM 57 OE2 GLU A 3 -8.479 2.255 -7.027 1.00 73.03 O ATOM 0 H GLU A 3 -4.132 2.140 -6.501 1.00 15.23 H new ATOM 0 HA GLU A 3 -4.580 -0.084 -8.230 1.00 63.53 H new ATOM 0 HB2 GLU A 3 -5.931 2.490 -7.562 1.00 4.33 H new ATOM 0 HB3 GLU A 3 -6.314 1.780 -9.117 1.00 4.33 H new ATOM 0 HG2 GLU A 3 -6.802 -0.413 -7.938 1.00 33.10 H new ATOM 0 HG3 GLU A 3 -6.540 0.394 -6.405 1.00 33.10 H new ATOM 65 N SER A 4 -3.786 0.542 -10.472 1.00 11.13 N ATOM 66 CA SER A 4 -3.174 0.835 -11.757 1.00 34.12 C ATOM 67 C SER A 4 -4.190 0.620 -12.881 1.00 21.31 C ATOM 68 O SER A 4 -5.021 -0.284 -12.807 1.00 63.41 O ATOM 69 CB SER A 4 -1.935 -0.033 -11.987 1.00 55.54 C ATOM 70 OG SER A 4 -1.422 -0.564 -10.769 1.00 44.02 O ATOM 0 H SER A 4 -4.157 -0.404 -10.382 1.00 11.13 H new ATOM 0 HA SER A 4 -2.858 1.878 -11.756 1.00 34.12 H new ATOM 0 HB2 SER A 4 -2.186 -0.851 -12.662 1.00 55.54 H new ATOM 0 HB3 SER A 4 -1.163 0.560 -12.478 1.00 55.54 H new ATOM 0 HG SER A 4 -1.479 0.116 -10.066 1.00 44.02 H new ATOM 76 N VAL A 5 -4.090 1.466 -13.896 1.00 24.35 N ATOM 77 CA VAL A 5 -4.989 1.379 -15.034 1.00 1.44 C ATOM 78 C VAL A 5 -4.936 -0.035 -15.613 1.00 74.55 C ATOM 79 O VAL A 5 -3.857 -0.596 -15.796 1.00 3.22 O ATOM 80 CB VAL A 5 -4.640 2.459 -16.060 1.00 4.44 C ATOM 81 CG1 VAL A 5 -5.451 2.279 -17.344 1.00 35.33 C ATOM 82 CG2 VAL A 5 -4.843 3.858 -15.474 1.00 53.22 C ATOM 0 H VAL A 5 -3.400 2.215 -13.954 1.00 24.35 H new ATOM 0 HA VAL A 5 -6.017 1.565 -14.724 1.00 1.44 H new ATOM 0 HB VAL A 5 -3.585 2.352 -16.313 1.00 4.44 H new ATOM 0 HG11 VAL A 5 -5.183 3.060 -18.056 1.00 35.33 H new ATOM 0 HG12 VAL A 5 -5.234 1.303 -17.778 1.00 35.33 H new ATOM 0 HG13 VAL A 5 -6.515 2.346 -17.115 1.00 35.33 H new ATOM 0 HG21 VAL A 5 -4.588 4.607 -16.224 1.00 53.22 H new ATOM 0 HG22 VAL A 5 -5.885 3.981 -15.178 1.00 53.22 H new ATOM 0 HG23 VAL A 5 -4.201 3.984 -14.602 1.00 53.22 H new ATOM 92 N VAL A 6 -6.116 -0.573 -15.887 1.00 53.51 N ATOM 93 CA VAL A 6 -6.218 -1.911 -16.443 1.00 34.34 C ATOM 94 C VAL A 6 -7.272 -1.919 -17.552 1.00 62.42 C ATOM 95 O VAL A 6 -8.420 -1.542 -17.326 1.00 13.15 O ATOM 96 CB VAL A 6 -6.515 -2.918 -15.330 1.00 22.54 C ATOM 97 CG1 VAL A 6 -6.839 -4.297 -15.909 1.00 41.34 C ATOM 98 CG2 VAL A 6 -5.351 -3.000 -14.340 1.00 11.34 C ATOM 0 H VAL A 6 -7.010 -0.106 -15.734 1.00 53.51 H new ATOM 0 HA VAL A 6 -5.271 -2.211 -16.892 1.00 34.34 H new ATOM 0 HB VAL A 6 -7.393 -2.568 -14.788 1.00 22.54 H new ATOM 0 HG11 VAL A 6 -7.046 -4.993 -15.096 1.00 41.34 H new ATOM 0 HG12 VAL A 6 -7.713 -4.224 -16.556 1.00 41.34 H new ATOM 0 HG13 VAL A 6 -5.989 -4.657 -16.488 1.00 41.34 H new ATOM 0 HG21 VAL A 6 -5.588 -3.723 -13.559 1.00 11.34 H new ATOM 0 HG22 VAL A 6 -4.449 -3.315 -14.864 1.00 11.34 H new ATOM 0 HG23 VAL A 6 -5.186 -2.021 -13.890 1.00 11.34 H new ATOM 108 N ALA A 7 -6.843 -2.354 -18.728 1.00 50.22 N ATOM 109 CA ALA A 7 -7.735 -2.416 -19.874 1.00 1.04 C ATOM 110 C ALA A 7 -9.034 -3.115 -19.466 1.00 5.20 C ATOM 111 O ALA A 7 -9.086 -4.342 -19.394 1.00 13.53 O ATOM 112 CB ALA A 7 -7.030 -3.125 -21.032 1.00 20.03 C ATOM 0 H ALA A 7 -5.890 -2.667 -18.912 1.00 50.22 H new ATOM 0 HA ALA A 7 -7.993 -1.413 -20.215 1.00 1.04 H new ATOM 0 HB1 ALA A 7 -7.699 -3.172 -21.891 1.00 20.03 H new ATOM 0 HB2 ALA A 7 -6.130 -2.573 -21.302 1.00 20.03 H new ATOM 0 HB3 ALA A 7 -6.759 -4.136 -20.728 1.00 20.03 H new ATOM 118 N ALA A 8 -10.049 -2.304 -19.210 1.00 54.42 N ATOM 119 CA ALA A 8 -11.344 -2.829 -18.812 1.00 13.43 C ATOM 120 C ALA A 8 -11.926 -3.661 -19.956 1.00 14.11 C ATOM 121 O ALA A 8 -12.895 -4.394 -19.764 1.00 70.44 O ATOM 122 CB ALA A 8 -12.261 -1.673 -18.406 1.00 52.34 C ATOM 0 H ALA A 8 -10.001 -1.287 -19.270 1.00 54.42 H new ATOM 0 HA ALA A 8 -11.243 -3.484 -17.947 1.00 13.43 H new ATOM 0 HB1 ALA A 8 -13.233 -2.067 -18.107 1.00 52.34 H new ATOM 0 HB2 ALA A 8 -11.816 -1.132 -17.571 1.00 52.34 H new ATOM 0 HB3 ALA A 8 -12.388 -0.996 -19.250 1.00 52.34 H new ATOM 128 N VAL A 9 -11.311 -3.519 -21.121 1.00 31.23 N ATOM 129 CA VAL A 9 -11.756 -4.249 -22.296 1.00 11.22 C ATOM 130 C VAL A 9 -10.593 -4.379 -23.281 1.00 24.33 C ATOM 131 O VAL A 9 -9.535 -3.784 -23.080 1.00 21.22 O ATOM 132 CB VAL A 9 -12.981 -3.563 -22.905 1.00 21.22 C ATOM 133 CG1 VAL A 9 -14.167 -3.601 -21.939 1.00 71.03 C ATOM 134 CG2 VAL A 9 -12.656 -2.126 -23.318 1.00 62.42 C ATOM 0 H VAL A 9 -10.508 -2.909 -21.276 1.00 31.23 H new ATOM 0 HA VAL A 9 -12.066 -5.258 -22.024 1.00 11.22 H new ATOM 0 HB VAL A 9 -13.262 -4.114 -23.803 1.00 21.22 H new ATOM 0 HG11 VAL A 9 -15.024 -3.107 -22.396 1.00 71.03 H new ATOM 0 HG12 VAL A 9 -14.422 -4.637 -21.716 1.00 71.03 H new ATOM 0 HG13 VAL A 9 -13.901 -3.086 -21.016 1.00 71.03 H new ATOM 0 HG21 VAL A 9 -13.543 -1.661 -23.748 1.00 62.42 H new ATOM 0 HG22 VAL A 9 -12.337 -1.559 -22.443 1.00 62.42 H new ATOM 0 HG23 VAL A 9 -11.855 -2.132 -24.058 1.00 62.42 H new ATOM 144 N LEU A 10 -10.827 -5.161 -24.324 1.00 71.40 N ATOM 145 CA LEU A 10 -9.812 -5.378 -25.341 1.00 3.43 C ATOM 146 C LEU A 10 -9.549 -4.064 -26.080 1.00 24.11 C ATOM 147 O LEU A 10 -10.233 -3.747 -27.052 1.00 5.12 O ATOM 148 CB LEU A 10 -10.213 -6.532 -26.261 1.00 44.25 C ATOM 149 CG LEU A 10 -9.489 -6.598 -27.608 1.00 22.21 C ATOM 150 CD1 LEU A 10 -8.175 -7.373 -27.487 1.00 11.24 C ATOM 151 CD2 LEU A 10 -10.399 -7.180 -28.692 1.00 10.44 C ATOM 0 H LEU A 10 -11.706 -5.653 -24.487 1.00 71.40 H new ATOM 0 HA LEU A 10 -8.871 -5.680 -24.882 1.00 3.43 H new ATOM 0 HB2 LEU A 10 -10.041 -7.469 -25.732 1.00 44.25 H new ATOM 0 HB3 LEU A 10 -11.284 -6.465 -26.450 1.00 44.25 H new ATOM 0 HG LEU A 10 -9.237 -5.581 -27.910 1.00 22.21 H new ATOM 0 HD11 LEU A 10 -7.681 -7.405 -28.458 1.00 11.24 H new ATOM 0 HD12 LEU A 10 -7.526 -6.878 -26.765 1.00 11.24 H new ATOM 0 HD13 LEU A 10 -8.382 -8.389 -27.151 1.00 11.24 H new ATOM 0 HD21 LEU A 10 -9.860 -7.216 -29.639 1.00 10.44 H new ATOM 0 HD22 LEU A 10 -10.703 -8.188 -28.409 1.00 10.44 H new ATOM 0 HD23 LEU A 10 -11.283 -6.552 -28.801 1.00 10.44 H new ATOM 163 N ILE A 11 -8.556 -3.336 -25.591 1.00 2.40 N ATOM 164 CA ILE A 11 -8.194 -2.064 -26.193 1.00 41.41 C ATOM 165 C ILE A 11 -7.263 -2.313 -27.381 1.00 64.20 C ATOM 166 O ILE A 11 -6.138 -2.780 -27.206 1.00 34.44 O ATOM 167 CB ILE A 11 -7.609 -1.120 -25.141 1.00 2.24 C ATOM 168 CG1 ILE A 11 -8.161 -1.439 -23.750 1.00 30.41 C ATOM 169 CG2 ILE A 11 -7.839 0.343 -25.527 1.00 34.43 C ATOM 170 CD1 ILE A 11 -8.060 -0.223 -22.827 1.00 62.30 C ATOM 0 H ILE A 11 -7.991 -3.603 -24.785 1.00 2.40 H new ATOM 0 HA ILE A 11 -9.080 -1.561 -26.581 1.00 41.41 H new ATOM 0 HB ILE A 11 -6.531 -1.277 -25.104 1.00 2.24 H new ATOM 0 HG12 ILE A 11 -9.202 -1.753 -23.831 1.00 30.41 H new ATOM 0 HG13 ILE A 11 -7.609 -2.274 -23.319 1.00 30.41 H new ATOM 0 HG21 ILE A 11 -7.413 0.992 -24.762 1.00 34.43 H new ATOM 0 HG22 ILE A 11 -7.359 0.547 -26.484 1.00 34.43 H new ATOM 0 HG23 ILE A 11 -8.909 0.533 -25.610 1.00 34.43 H new ATOM 0 HD11 ILE A 11 -8.459 -0.477 -21.845 1.00 62.30 H new ATOM 0 HD12 ILE A 11 -7.016 0.073 -22.728 1.00 62.30 H new ATOM 0 HD13 ILE A 11 -8.633 0.603 -23.249 1.00 62.30 H new ATOM 182 N PRO A 12 -7.778 -1.982 -28.595 1.00 72.11 N ATOM 183 CA PRO A 12 -7.005 -2.166 -29.812 1.00 14.53 C ATOM 184 C PRO A 12 -5.922 -1.092 -29.940 1.00 73.44 C ATOM 185 O PRO A 12 -5.892 -0.140 -29.163 1.00 51.41 O ATOM 186 CB PRO A 12 -8.026 -2.117 -30.937 1.00 61.51 C ATOM 187 CG PRO A 12 -9.259 -1.448 -30.353 1.00 34.41 C ATOM 188 CD PRO A 12 -9.106 -1.426 -28.841 1.00 22.41 C ATOM 0 HA PRO A 12 -6.461 -3.110 -29.827 1.00 14.53 H new ATOM 0 HB2 PRO A 12 -7.643 -1.554 -31.788 1.00 61.51 H new ATOM 0 HB3 PRO A 12 -8.259 -3.119 -31.297 1.00 61.51 H new ATOM 0 HG2 PRO A 12 -9.363 -0.435 -30.741 1.00 34.41 H new ATOM 0 HG3 PRO A 12 -10.159 -1.992 -30.638 1.00 34.41 H new ATOM 0 HD2 PRO A 12 -9.190 -0.412 -28.449 1.00 22.41 H new ATOM 0 HD3 PRO A 12 -9.880 -2.020 -28.356 1.00 22.41 H new ATOM 196 N ILE A 13 -5.060 -1.283 -30.928 1.00 23.13 N ATOM 197 CA ILE A 13 -3.978 -0.343 -31.168 1.00 61.33 C ATOM 198 C ILE A 13 -4.552 0.950 -31.751 1.00 63.10 C ATOM 199 O ILE A 13 -5.607 0.936 -32.383 1.00 31.43 O ATOM 200 CB ILE A 13 -2.896 -0.984 -32.040 1.00 41.41 C ATOM 201 CG1 ILE A 13 -1.654 -0.093 -32.115 1.00 60.11 C ATOM 202 CG2 ILE A 13 -3.441 -1.325 -33.428 1.00 51.14 C ATOM 203 CD1 ILE A 13 -0.451 -0.874 -32.648 1.00 40.45 C ATOM 0 H ILE A 13 -5.089 -2.074 -31.571 1.00 23.13 H new ATOM 0 HA ILE A 13 -3.486 -0.080 -30.232 1.00 61.33 H new ATOM 0 HB ILE A 13 -2.593 -1.922 -31.574 1.00 41.41 H new ATOM 0 HG12 ILE A 13 -1.853 0.761 -32.762 1.00 60.11 H new ATOM 0 HG13 ILE A 13 -1.426 0.303 -31.125 1.00 60.11 H new ATOM 0 HG21 ILE A 13 -2.652 -1.779 -34.027 1.00 51.14 H new ATOM 0 HG22 ILE A 13 -4.271 -2.025 -33.331 1.00 51.14 H new ATOM 0 HG23 ILE A 13 -3.789 -0.415 -33.916 1.00 51.14 H new ATOM 0 HD11 ILE A 13 0.418 -0.218 -32.691 1.00 40.45 H new ATOM 0 HD12 ILE A 13 -0.240 -1.713 -31.985 1.00 40.45 H new ATOM 0 HD13 ILE A 13 -0.674 -1.248 -33.647 1.00 40.45 H new ATOM 215 N ASN A 14 -3.831 2.037 -31.518 1.00 12.01 N ATOM 216 CA ASN A 14 -4.255 3.336 -32.012 1.00 14.12 C ATOM 217 C ASN A 14 -5.754 3.510 -31.755 1.00 43.10 C ATOM 218 O ASN A 14 -6.505 3.867 -32.661 1.00 40.40 O ATOM 219 CB ASN A 14 -4.017 3.457 -33.518 1.00 43.41 C ATOM 220 CG ASN A 14 -2.667 2.852 -33.910 1.00 34.31 C ATOM 221 OD1 ASN A 14 -2.509 2.251 -34.960 1.00 42.31 O ATOM 222 ND2 ASN A 14 -1.707 3.042 -33.010 1.00 11.13 N ATOM 0 H ASN A 14 -2.956 2.045 -30.994 1.00 12.01 H new ATOM 0 HA ASN A 14 -3.676 4.100 -31.493 1.00 14.12 H new ATOM 0 HB2 ASN A 14 -4.817 2.951 -34.058 1.00 43.41 H new ATOM 0 HB3 ASN A 14 -4.048 4.506 -33.812 1.00 43.41 H new ATOM 0 HD21 ASN A 14 -0.770 2.675 -33.178 1.00 11.13 H new ATOM 0 HD22 ASN A 14 -1.907 3.555 -32.151 1.00 11.13 H new ATOM 229 N THR A 15 -6.143 3.249 -30.516 1.00 14.31 N ATOM 230 CA THR A 15 -7.538 3.373 -30.129 1.00 34.45 C ATOM 231 C THR A 15 -7.689 4.385 -28.992 1.00 3.33 C ATOM 232 O THR A 15 -7.001 4.290 -27.976 1.00 14.30 O ATOM 233 CB THR A 15 -8.055 1.977 -29.772 1.00 10.43 C ATOM 234 OG1 THR A 15 -7.993 1.259 -31.001 1.00 4.12 O ATOM 235 CG2 THR A 15 -9.543 1.977 -29.415 1.00 50.33 C ATOM 0 H THR A 15 -5.517 2.952 -29.767 1.00 14.31 H new ATOM 0 HA THR A 15 -8.143 3.761 -30.949 1.00 34.45 H new ATOM 0 HB THR A 15 -7.481 1.581 -28.934 1.00 10.43 H new ATOM 0 HG1 THR A 15 -7.060 1.188 -31.292 1.00 4.12 H new ATOM 0 HG21 THR A 15 -9.858 0.963 -29.170 1.00 50.33 H new ATOM 0 HG22 THR A 15 -9.711 2.627 -28.556 1.00 50.33 H new ATOM 0 HG23 THR A 15 -10.121 2.342 -30.264 1.00 50.33 H new ATOM 243 N ALA A 16 -8.592 5.332 -29.201 1.00 22.11 N ATOM 244 CA ALA A 16 -8.841 6.361 -28.206 1.00 51.42 C ATOM 245 C ALA A 16 -9.264 5.703 -26.892 1.00 21.43 C ATOM 246 O ALA A 16 -10.083 4.785 -26.888 1.00 53.33 O ATOM 247 CB ALA A 16 -9.894 7.337 -28.734 1.00 52.55 C ATOM 0 H ALA A 16 -9.160 5.408 -30.045 1.00 22.11 H new ATOM 0 HA ALA A 16 -7.934 6.933 -28.011 1.00 51.42 H new ATOM 0 HB1 ALA A 16 -10.081 8.109 -27.988 1.00 52.55 H new ATOM 0 HB2 ALA A 16 -9.533 7.800 -29.652 1.00 52.55 H new ATOM 0 HB3 ALA A 16 -10.819 6.798 -28.939 1.00 52.55 H new ATOM 253 N LEU A 17 -8.686 6.196 -25.807 1.00 1.44 N ATOM 254 CA LEU A 17 -8.993 5.667 -24.489 1.00 5.25 C ATOM 255 C LEU A 17 -10.215 6.393 -23.924 1.00 55.02 C ATOM 256 O LEU A 17 -10.330 7.612 -24.047 1.00 71.52 O ATOM 257 CB LEU A 17 -7.762 5.740 -23.582 1.00 61.14 C ATOM 258 CG LEU A 17 -6.571 4.874 -23.998 1.00 43.21 C ATOM 259 CD1 LEU A 17 -5.323 5.232 -23.188 1.00 14.31 C ATOM 260 CD2 LEU A 17 -6.912 3.386 -23.897 1.00 15.32 C ATOM 0 H LEU A 17 -8.006 6.957 -25.813 1.00 1.44 H new ATOM 0 HA LEU A 17 -9.251 4.610 -24.554 1.00 5.25 H new ATOM 0 HB2 LEU A 17 -7.432 6.778 -23.533 1.00 61.14 H new ATOM 0 HB3 LEU A 17 -8.060 5.453 -22.574 1.00 61.14 H new ATOM 0 HG LEU A 17 -6.347 5.082 -25.044 1.00 43.21 H new ATOM 0 HD11 LEU A 17 -4.491 4.602 -23.503 1.00 14.31 H new ATOM 0 HD12 LEU A 17 -5.069 6.279 -23.355 1.00 14.31 H new ATOM 0 HD13 LEU A 17 -5.519 5.071 -22.128 1.00 14.31 H new ATOM 0 HD21 LEU A 17 -6.048 2.793 -24.198 1.00 15.32 H new ATOM 0 HD22 LEU A 17 -7.178 3.143 -22.868 1.00 15.32 H new ATOM 0 HD23 LEU A 17 -7.753 3.160 -24.552 1.00 15.32 H new ATOM 272 N THR A 18 -11.098 5.614 -23.317 1.00 75.44 N ATOM 273 CA THR A 18 -12.309 6.167 -22.734 1.00 23.13 C ATOM 274 C THR A 18 -12.423 5.764 -21.262 1.00 53.42 C ATOM 275 O THR A 18 -11.646 4.944 -20.777 1.00 71.41 O ATOM 276 CB THR A 18 -13.496 5.709 -23.583 1.00 63.53 C ATOM 277 OG1 THR A 18 -13.263 4.317 -23.783 1.00 30.14 O ATOM 278 CG2 THR A 18 -13.467 6.297 -24.995 1.00 51.04 C ATOM 0 H THR A 18 -10.999 4.604 -23.216 1.00 75.44 H new ATOM 0 HA THR A 18 -12.289 7.257 -22.740 1.00 23.13 H new ATOM 0 HB THR A 18 -14.426 5.993 -23.090 1.00 63.53 H new ATOM 0 HG1 THR A 18 -13.858 3.799 -23.202 1.00 30.14 H new ATOM 0 HG21 THR A 18 -14.331 5.940 -25.555 1.00 51.04 H new ATOM 0 HG22 THR A 18 -13.496 7.385 -24.937 1.00 51.04 H new ATOM 0 HG23 THR A 18 -12.553 5.985 -25.500 1.00 51.04 H new ATOM 286 N VAL A 19 -13.399 6.361 -20.593 1.00 3.01 N ATOM 287 CA VAL A 19 -13.625 6.075 -19.186 1.00 71.04 C ATOM 288 C VAL A 19 -14.356 4.738 -19.054 1.00 33.44 C ATOM 289 O VAL A 19 -14.429 4.171 -17.964 1.00 43.12 O ATOM 290 CB VAL A 19 -14.377 7.235 -18.531 1.00 10.12 C ATOM 291 CG1 VAL A 19 -15.890 7.040 -18.642 1.00 54.45 C ATOM 292 CG2 VAL A 19 -13.953 7.409 -17.071 1.00 65.52 C ATOM 0 H VAL A 19 -14.042 7.041 -20.999 1.00 3.01 H new ATOM 0 HA VAL A 19 -12.676 5.981 -18.657 1.00 71.04 H new ATOM 0 HB VAL A 19 -14.116 8.148 -19.067 1.00 10.12 H new ATOM 0 HG11 VAL A 19 -16.401 7.879 -18.168 1.00 54.45 H new ATOM 0 HG12 VAL A 19 -16.174 6.989 -19.693 1.00 54.45 H new ATOM 0 HG13 VAL A 19 -16.175 6.113 -18.144 1.00 54.45 H new ATOM 0 HG21 VAL A 19 -14.503 8.240 -16.629 1.00 65.52 H new ATOM 0 HG22 VAL A 19 -14.170 6.495 -16.518 1.00 65.52 H new ATOM 0 HG23 VAL A 19 -12.884 7.616 -17.025 1.00 65.52 H new ATOM 302 N GLY A 20 -14.880 4.272 -20.178 1.00 31.10 N ATOM 303 CA GLY A 20 -15.603 3.012 -20.201 1.00 32.30 C ATOM 304 C GLY A 20 -14.749 1.900 -20.814 1.00 4.32 C ATOM 305 O GLY A 20 -15.248 0.812 -21.096 1.00 12.14 O ATOM 0 H GLY A 20 -14.818 4.745 -21.080 1.00 31.10 H new ATOM 0 HA2 GLY A 20 -15.892 2.736 -19.187 1.00 32.30 H new ATOM 0 HA3 GLY A 20 -16.523 3.127 -20.775 1.00 32.30 H new ATOM 309 N MET A 21 -13.475 2.213 -21.002 1.00 61.32 N ATOM 310 CA MET A 21 -12.546 1.254 -21.576 1.00 73.15 C ATOM 311 C MET A 21 -11.467 0.862 -20.565 1.00 10.40 C ATOM 312 O MET A 21 -10.998 -0.275 -20.561 1.00 14.11 O ATOM 313 CB MET A 21 -11.888 1.861 -22.817 1.00 24.02 C ATOM 314 CG MET A 21 -12.618 1.432 -24.091 1.00 22.30 C ATOM 315 SD MET A 21 -11.440 1.138 -25.400 1.00 14.20 S ATOM 316 CE MET A 21 -10.465 2.628 -25.280 1.00 13.54 C ATOM 0 H MET A 21 -13.065 3.117 -20.767 1.00 61.32 H new ATOM 0 HA MET A 21 -13.102 0.357 -21.850 1.00 73.15 H new ATOM 0 HB2 MET A 21 -11.892 2.948 -22.740 1.00 24.02 H new ATOM 0 HB3 MET A 21 -10.845 1.549 -22.869 1.00 24.02 H new ATOM 0 HG2 MET A 21 -13.197 0.528 -23.902 1.00 22.30 H new ATOM 0 HG3 MET A 21 -13.324 2.205 -24.393 1.00 22.30 H new ATOM 0 HE1 MET A 21 -9.859 2.740 -26.179 1.00 13.54 H new ATOM 0 HE2 MET A 21 -11.126 3.488 -25.179 1.00 13.54 H new ATOM 0 HE3 MET A 21 -9.813 2.567 -24.409 1.00 13.54 H new ATOM 326 N MET A 22 -11.104 1.827 -19.732 1.00 32.41 N ATOM 327 CA MET A 22 -10.089 1.597 -18.718 1.00 61.11 C ATOM 328 C MET A 22 -10.728 1.292 -17.362 1.00 23.14 C ATOM 329 O MET A 22 -11.943 1.398 -17.206 1.00 13.10 O ATOM 330 CB MET A 22 -9.199 2.836 -18.597 1.00 32.35 C ATOM 331 CG MET A 22 -8.329 3.010 -19.843 1.00 10.11 C ATOM 332 SD MET A 22 -7.631 4.652 -19.875 1.00 3.40 S ATOM 333 CE MET A 22 -9.091 5.603 -20.263 1.00 71.31 C ATOM 0 H MET A 22 -11.495 2.769 -19.739 1.00 32.41 H new ATOM 0 HA MET A 22 -9.490 0.737 -19.018 1.00 61.11 H new ATOM 0 HB2 MET A 22 -9.819 3.721 -18.456 1.00 32.35 H new ATOM 0 HB3 MET A 22 -8.564 2.747 -17.715 1.00 32.35 H new ATOM 0 HG2 MET A 22 -7.532 2.267 -19.847 1.00 10.11 H new ATOM 0 HG3 MET A 22 -8.926 2.842 -20.740 1.00 10.11 H new ATOM 0 HE1 MET A 22 -8.804 6.624 -20.513 1.00 71.31 H new ATOM 0 HE2 MET A 22 -9.604 5.152 -21.112 1.00 71.31 H new ATOM 0 HE3 MET A 22 -9.758 5.614 -19.401 1.00 71.31 H new ATOM 343 N THR A 23 -9.880 0.919 -16.415 1.00 23.24 N ATOM 344 CA THR A 23 -10.346 0.598 -15.076 1.00 71.34 C ATOM 345 C THR A 23 -9.181 0.623 -14.085 1.00 70.32 C ATOM 346 O THR A 23 -8.022 0.722 -14.486 1.00 14.30 O ATOM 347 CB THR A 23 -11.063 -0.752 -15.137 1.00 73.41 C ATOM 348 OG1 THR A 23 -11.840 -0.787 -13.943 1.00 52.21 O ATOM 349 CG2 THR A 23 -10.102 -1.933 -14.990 1.00 62.51 C ATOM 0 H THR A 23 -8.872 0.832 -16.548 1.00 23.24 H new ATOM 0 HA THR A 23 -11.054 1.343 -14.714 1.00 71.34 H new ATOM 0 HB THR A 23 -11.599 -0.835 -16.083 1.00 73.41 H new ATOM 0 HG1 THR A 23 -12.340 -1.629 -13.902 1.00 52.21 H new ATOM 0 HG21 THR A 23 -10.662 -2.867 -15.040 1.00 62.51 H new ATOM 0 HG22 THR A 23 -9.368 -1.907 -15.795 1.00 62.51 H new ATOM 0 HG23 THR A 23 -9.590 -1.868 -14.030 1.00 62.51 H new ATOM 357 N THR A 24 -9.529 0.531 -12.810 1.00 63.31 N ATOM 358 CA THR A 24 -8.526 0.542 -11.758 1.00 72.43 C ATOM 359 C THR A 24 -8.481 -0.814 -11.051 1.00 30.04 C ATOM 360 O THR A 24 -9.513 -1.330 -10.624 1.00 62.30 O ATOM 361 CB THR A 24 -8.840 1.708 -10.819 1.00 25.45 C ATOM 362 OG1 THR A 24 -10.129 1.397 -10.298 1.00 52.11 O ATOM 363 CG2 THR A 24 -9.048 3.025 -11.569 1.00 23.32 C ATOM 0 H THR A 24 -10.491 0.449 -12.481 1.00 63.31 H new ATOM 0 HA THR A 24 -7.526 0.694 -12.165 1.00 72.43 H new ATOM 0 HB THR A 24 -8.028 1.824 -10.101 1.00 25.45 H new ATOM 0 HG1 THR A 24 -10.036 1.017 -9.400 1.00 52.11 H new ATOM 0 HG21 THR A 24 -9.268 3.819 -10.856 1.00 23.32 H new ATOM 0 HG22 THR A 24 -8.143 3.275 -12.123 1.00 23.32 H new ATOM 0 HG23 THR A 24 -9.881 2.920 -12.264 1.00 23.32 H new ATOM 371 N ARG A 25 -7.275 -1.352 -10.948 1.00 4.03 N ATOM 372 CA ARG A 25 -7.081 -2.638 -10.299 1.00 14.30 C ATOM 373 C ARG A 25 -5.637 -2.776 -9.815 1.00 24.21 C ATOM 374 O ARG A 25 -4.705 -2.366 -10.505 1.00 41.51 O ATOM 375 CB ARG A 25 -7.405 -3.790 -11.252 1.00 52.33 C ATOM 376 CG ARG A 25 -8.555 -4.642 -10.712 1.00 31.15 C ATOM 377 CD ARG A 25 -9.822 -4.448 -11.548 1.00 24.41 C ATOM 378 NE ARG A 25 -10.380 -5.764 -11.932 1.00 53.24 N ATOM 379 CZ ARG A 25 -11.682 -5.978 -12.220 1.00 64.44 C ATOM 380 NH1 ARG A 25 -12.571 -4.964 -12.170 1.00 0.04 N ATOM 381 NH2 ARG A 25 -12.071 -7.195 -12.552 1.00 75.13 N ATOM 0 H ARG A 25 -6.422 -0.921 -11.303 1.00 4.03 H new ATOM 0 HA ARG A 25 -7.759 -2.685 -9.447 1.00 14.30 H new ATOM 0 HB2 ARG A 25 -7.671 -3.392 -12.231 1.00 52.33 H new ATOM 0 HB3 ARG A 25 -6.521 -4.412 -11.390 1.00 52.33 H new ATOM 0 HG2 ARG A 25 -8.268 -5.693 -10.719 1.00 31.15 H new ATOM 0 HG3 ARG A 25 -8.755 -4.374 -9.675 1.00 31.15 H new ATOM 0 HD2 ARG A 25 -10.560 -3.882 -10.979 1.00 24.41 H new ATOM 0 HD3 ARG A 25 -9.593 -3.866 -12.441 1.00 24.41 H new ATOM 0 HE ARG A 25 -9.742 -6.558 -11.982 1.00 53.24 H new ATOM 0 HH11 ARG A 25 -12.262 -4.027 -11.913 1.00 0.04 H new ATOM 0 HH12 ARG A 25 -13.552 -5.135 -12.389 1.00 0.04 H new ATOM 0 HH21 ARG A 25 -11.392 -7.955 -12.588 1.00 75.13 H new ATOM 0 HH22 ARG A 25 -13.050 -7.375 -12.773 1.00 75.13 H new ATOM 394 N VAL A 26 -5.495 -3.356 -8.632 1.00 75.21 N ATOM 395 CA VAL A 26 -4.180 -3.554 -8.048 1.00 1.13 C ATOM 396 C VAL A 26 -3.471 -4.699 -8.774 1.00 31.25 C ATOM 397 O VAL A 26 -3.449 -5.828 -8.286 1.00 60.32 O ATOM 398 CB VAL A 26 -4.306 -3.788 -6.541 1.00 74.40 C ATOM 399 CG1 VAL A 26 -2.929 -3.865 -5.881 1.00 5.05 C ATOM 400 CG2 VAL A 26 -5.168 -2.706 -5.888 1.00 52.22 C ATOM 0 H VAL A 26 -6.270 -3.695 -8.062 1.00 75.21 H new ATOM 0 HA VAL A 26 -3.568 -2.661 -8.174 1.00 1.13 H new ATOM 0 HB VAL A 26 -4.803 -4.747 -6.392 1.00 74.40 H new ATOM 0 HG11 VAL A 26 -3.047 -4.032 -4.810 1.00 5.05 H new ATOM 0 HG12 VAL A 26 -2.363 -4.688 -6.316 1.00 5.05 H new ATOM 0 HG13 VAL A 26 -2.394 -2.930 -6.045 1.00 5.05 H new ATOM 0 HG21 VAL A 26 -5.241 -2.896 -4.817 1.00 52.22 H new ATOM 0 HG22 VAL A 26 -4.713 -1.729 -6.053 1.00 52.22 H new ATOM 0 HG23 VAL A 26 -6.165 -2.720 -6.328 1.00 52.22 H new ATOM 410 N VAL A 27 -2.909 -4.368 -9.927 1.00 31.42 N ATOM 411 CA VAL A 27 -2.201 -5.355 -10.725 1.00 33.33 C ATOM 412 C VAL A 27 -0.696 -5.106 -10.618 1.00 44.24 C ATOM 413 O VAL A 27 -0.268 -4.007 -10.269 1.00 0.15 O ATOM 414 CB VAL A 27 -2.712 -5.326 -12.167 1.00 21.02 C ATOM 415 CG1 VAL A 27 -4.241 -5.288 -12.206 1.00 42.24 C ATOM 416 CG2 VAL A 27 -2.114 -4.147 -12.936 1.00 44.33 C ATOM 0 H VAL A 27 -2.929 -3.430 -10.328 1.00 31.42 H new ATOM 0 HA VAL A 27 -2.391 -6.360 -10.348 1.00 33.33 H new ATOM 0 HB VAL A 27 -2.388 -6.244 -12.657 1.00 21.02 H new ATOM 0 HG11 VAL A 27 -4.578 -5.268 -13.242 1.00 42.24 H new ATOM 0 HG12 VAL A 27 -4.640 -6.174 -11.712 1.00 42.24 H new ATOM 0 HG13 VAL A 27 -4.596 -4.395 -11.692 1.00 42.24 H new ATOM 0 HG21 VAL A 27 -2.493 -4.149 -13.958 1.00 44.33 H new ATOM 0 HG22 VAL A 27 -2.394 -3.214 -12.447 1.00 44.33 H new ATOM 0 HG23 VAL A 27 -1.028 -4.236 -12.952 1.00 44.33 H new ATOM 426 N SER A 28 0.067 -6.144 -10.927 1.00 21.42 N ATOM 427 CA SER A 28 1.516 -6.052 -10.870 1.00 41.33 C ATOM 428 C SER A 28 2.123 -6.537 -12.188 1.00 42.23 C ATOM 429 O SER A 28 1.707 -7.560 -12.728 1.00 73.43 O ATOM 430 CB SER A 28 2.075 -6.862 -9.699 1.00 14.12 C ATOM 431 OG SER A 28 3.257 -6.277 -9.160 1.00 50.53 O ATOM 0 H SER A 28 -0.291 -7.054 -11.218 1.00 21.42 H new ATOM 0 HA SER A 28 1.786 -5.007 -10.715 1.00 41.33 H new ATOM 0 HB2 SER A 28 1.319 -6.938 -8.917 1.00 14.12 H new ATOM 0 HB3 SER A 28 2.292 -7.877 -10.032 1.00 14.12 H new ATOM 0 HG SER A 28 3.581 -6.823 -8.414 1.00 50.53 H new ATOM 437 N PRO A 29 3.124 -5.759 -12.681 1.00 11.41 N ATOM 438 CA PRO A 29 3.557 -4.562 -11.979 1.00 34.54 C ATOM 439 C PRO A 29 2.543 -3.429 -12.151 1.00 4.15 C ATOM 440 O PRO A 29 1.813 -3.389 -13.139 1.00 73.32 O ATOM 441 CB PRO A 29 4.920 -4.234 -12.564 1.00 24.21 C ATOM 442 CG PRO A 29 4.996 -4.979 -13.887 1.00 42.41 C ATOM 443 CD PRO A 29 3.867 -5.996 -13.915 1.00 2.21 C ATOM 0 HA PRO A 29 3.627 -4.708 -10.901 1.00 34.54 H new ATOM 0 HB2 PRO A 29 5.033 -3.160 -12.713 1.00 24.21 H new ATOM 0 HB3 PRO A 29 5.719 -4.548 -11.892 1.00 24.21 H new ATOM 0 HG2 PRO A 29 4.905 -4.284 -14.722 1.00 42.41 H new ATOM 0 HG3 PRO A 29 5.960 -5.476 -13.990 1.00 42.41 H new ATOM 0 HD2 PRO A 29 3.233 -5.860 -14.791 1.00 2.21 H new ATOM 0 HD3 PRO A 29 4.253 -7.015 -13.956 1.00 2.21 H new ATOM 451 N THR A 30 2.532 -2.535 -11.173 1.00 3.21 N ATOM 452 CA THR A 30 1.621 -1.403 -11.204 1.00 21.43 C ATOM 453 C THR A 30 2.020 -0.428 -12.313 1.00 14.23 C ATOM 454 O THR A 30 3.124 0.113 -12.301 1.00 42.31 O ATOM 455 CB THR A 30 1.608 -0.769 -9.812 1.00 2.33 C ATOM 456 OG1 THR A 30 2.983 -0.715 -9.442 1.00 3.21 O ATOM 457 CG2 THR A 30 0.975 -1.680 -8.758 1.00 54.14 C ATOM 0 H THR A 30 3.139 -2.572 -10.354 1.00 3.21 H new ATOM 0 HA THR A 30 0.605 -1.718 -11.442 1.00 21.43 H new ATOM 0 HB THR A 30 1.064 0.175 -9.849 1.00 2.33 H new ATOM 0 HG1 THR A 30 3.524 -0.482 -10.226 1.00 3.21 H new ATOM 0 HG21 THR A 30 0.992 -1.181 -7.789 1.00 54.14 H new ATOM 0 HG22 THR A 30 -0.056 -1.897 -9.037 1.00 54.14 H new ATOM 0 HG23 THR A 30 1.538 -2.611 -8.697 1.00 54.14 H new ATOM 465 N GLY A 31 1.098 -0.233 -13.245 1.00 2.35 N ATOM 466 CA GLY A 31 1.339 0.668 -14.359 1.00 5.44 C ATOM 467 C GLY A 31 0.744 2.051 -14.085 1.00 32.22 C ATOM 468 O GLY A 31 0.687 2.490 -12.937 1.00 74.22 O ATOM 0 H GLY A 31 0.183 -0.684 -13.251 1.00 2.35 H new ATOM 0 HA2 GLY A 31 2.411 0.758 -14.533 1.00 5.44 H new ATOM 0 HA3 GLY A 31 0.902 0.254 -15.267 1.00 5.44 H new ATOM 472 N ILE A 32 0.315 2.698 -15.158 1.00 42.52 N ATOM 473 CA ILE A 32 -0.274 4.022 -15.048 1.00 50.10 C ATOM 474 C ILE A 32 -1.202 4.063 -13.832 1.00 72.24 C ATOM 475 O ILE A 32 -1.893 3.088 -13.541 1.00 61.43 O ATOM 476 CB ILE A 32 -0.959 4.414 -16.359 1.00 14.35 C ATOM 477 CG1 ILE A 32 0.053 4.500 -17.502 1.00 41.15 C ATOM 478 CG2 ILE A 32 -1.752 5.713 -16.196 1.00 3.04 C ATOM 479 CD1 ILE A 32 -0.641 4.374 -18.860 1.00 33.51 C ATOM 0 H ILE A 32 0.363 2.330 -16.108 1.00 42.52 H new ATOM 0 HA ILE A 32 0.500 4.771 -14.884 1.00 50.10 H new ATOM 0 HB ILE A 32 -1.672 3.632 -16.619 1.00 14.35 H new ATOM 0 HG12 ILE A 32 0.587 5.449 -17.449 1.00 41.15 H new ATOM 0 HG13 ILE A 32 0.796 3.710 -17.395 1.00 41.15 H new ATOM 0 HG21 ILE A 32 -2.229 5.969 -17.142 1.00 3.04 H new ATOM 0 HG22 ILE A 32 -2.515 5.580 -15.429 1.00 3.04 H new ATOM 0 HG23 ILE A 32 -1.077 6.516 -15.900 1.00 3.04 H new ATOM 0 HD11 ILE A 32 0.101 4.438 -19.655 1.00 33.51 H new ATOM 0 HD12 ILE A 32 -1.154 3.414 -18.919 1.00 33.51 H new ATOM 0 HD13 ILE A 32 -1.366 5.180 -18.974 1.00 33.51 H new ATOM 491 N PRO A 33 -1.188 5.232 -13.137 1.00 71.24 N ATOM 492 CA PRO A 33 -2.020 5.412 -11.960 1.00 11.40 C ATOM 493 C PRO A 33 -3.485 5.622 -12.350 1.00 64.02 C ATOM 494 O PRO A 33 -3.775 6.174 -13.410 1.00 54.31 O ATOM 495 CB PRO A 33 -1.422 6.607 -11.235 1.00 63.10 C ATOM 496 CG PRO A 33 -0.570 7.335 -12.263 1.00 35.32 C ATOM 497 CD PRO A 33 -0.383 6.408 -13.453 1.00 21.01 C ATOM 0 HA PRO A 33 -2.030 4.534 -11.314 1.00 11.40 H new ATOM 0 HB2 PRO A 33 -2.204 7.258 -10.844 1.00 63.10 H new ATOM 0 HB3 PRO A 33 -0.820 6.287 -10.385 1.00 63.10 H new ATOM 0 HG2 PRO A 33 -1.054 8.261 -12.573 1.00 35.32 H new ATOM 0 HG3 PRO A 33 0.395 7.607 -11.835 1.00 35.32 H new ATOM 0 HD2 PRO A 33 -0.716 6.879 -14.378 1.00 21.01 H new ATOM 0 HD3 PRO A 33 0.666 6.145 -13.589 1.00 21.01 H new ATOM 505 N ALA A 34 -4.368 5.170 -11.472 1.00 71.14 N ATOM 506 CA ALA A 34 -5.795 5.301 -11.712 1.00 13.13 C ATOM 507 C ALA A 34 -6.171 6.784 -11.731 1.00 44.22 C ATOM 508 O ALA A 34 -7.258 7.147 -12.176 1.00 52.24 O ATOM 509 CB ALA A 34 -6.566 4.519 -10.646 1.00 63.44 C ATOM 0 H ALA A 34 -4.123 4.713 -10.594 1.00 71.14 H new ATOM 0 HA ALA A 34 -6.061 4.881 -12.682 1.00 13.13 H new ATOM 0 HB1 ALA A 34 -7.637 4.617 -10.826 1.00 63.44 H new ATOM 0 HB2 ALA A 34 -6.285 3.467 -10.692 1.00 63.44 H new ATOM 0 HB3 ALA A 34 -6.326 4.915 -9.659 1.00 63.44 H new ATOM 515 N GLU A 35 -5.249 7.601 -11.243 1.00 10.40 N ATOM 516 CA GLU A 35 -5.470 9.037 -11.199 1.00 25.03 C ATOM 517 C GLU A 35 -5.234 9.653 -12.579 1.00 45.12 C ATOM 518 O GLU A 35 -5.509 10.833 -12.792 1.00 21.15 O ATOM 519 CB GLU A 35 -4.578 9.696 -10.144 1.00 52.34 C ATOM 520 CG GLU A 35 -3.150 9.871 -10.665 1.00 71.22 C ATOM 521 CD GLU A 35 -2.144 9.885 -9.513 1.00 31.35 C ATOM 522 OE1 GLU A 35 -1.960 10.925 -8.862 1.00 75.54 O ATOM 523 OE2 GLU A 35 -1.542 8.763 -9.300 1.00 55.54 O ATOM 0 H GLU A 35 -4.348 7.296 -10.875 1.00 10.40 H new ATOM 0 HA GLU A 35 -6.507 9.217 -10.915 1.00 25.03 H new ATOM 0 HB2 GLU A 35 -4.990 10.667 -9.869 1.00 52.34 H new ATOM 0 HB3 GLU A 35 -4.567 9.087 -9.240 1.00 52.34 H new ATOM 0 HG2 GLU A 35 -2.909 9.061 -11.354 1.00 71.22 H new ATOM 0 HG3 GLU A 35 -3.076 10.801 -11.228 1.00 71.22 H new ATOM 531 N ASP A 36 -4.726 8.827 -13.482 1.00 31.31 N ATOM 532 CA ASP A 36 -4.450 9.276 -14.836 1.00 60.50 C ATOM 533 C ASP A 36 -5.519 8.722 -15.780 1.00 71.12 C ATOM 534 O ASP A 36 -5.504 9.008 -16.976 1.00 71.24 O ATOM 535 CB ASP A 36 -3.088 8.771 -15.316 1.00 41.15 C ATOM 536 CG ASP A 36 -1.881 9.408 -14.624 1.00 34.24 C ATOM 537 OD1 ASP A 36 -2.015 10.050 -13.571 1.00 64.41 O ATOM 538 OD2 ASP A 36 -0.751 9.221 -15.217 1.00 30.05 O ATOM 0 H ASP A 36 -4.498 7.849 -13.302 1.00 31.31 H new ATOM 0 HA ASP A 36 -4.452 10.366 -14.837 1.00 60.50 H new ATOM 0 HB2 ASP A 36 -3.045 7.692 -15.168 1.00 41.15 H new ATOM 0 HB3 ASP A 36 -3.009 8.949 -16.388 1.00 41.15 H new ATOM 544 N ILE A 37 -6.421 7.939 -15.207 1.00 15.42 N ATOM 545 CA ILE A 37 -7.496 7.343 -15.982 1.00 41.03 C ATOM 546 C ILE A 37 -8.218 8.437 -16.771 1.00 43.33 C ATOM 547 O ILE A 37 -8.451 8.292 -17.970 1.00 41.11 O ATOM 548 CB ILE A 37 -8.420 6.526 -15.077 1.00 72.03 C ATOM 549 CG1 ILE A 37 -7.964 5.067 -15.002 1.00 12.44 C ATOM 550 CG2 ILE A 37 -9.877 6.648 -15.528 1.00 52.40 C ATOM 551 CD1 ILE A 37 -9.050 4.185 -14.383 1.00 33.10 C ATOM 0 H ILE A 37 -6.430 7.703 -14.215 1.00 15.42 H new ATOM 0 HA ILE A 37 -7.095 6.637 -16.709 1.00 41.03 H new ATOM 0 HB ILE A 37 -8.359 6.935 -14.068 1.00 72.03 H new ATOM 0 HG12 ILE A 37 -7.723 4.706 -16.002 1.00 12.44 H new ATOM 0 HG13 ILE A 37 -7.052 4.997 -14.409 1.00 12.44 H new ATOM 0 HG21 ILE A 37 -10.513 6.058 -14.868 1.00 52.40 H new ATOM 0 HG22 ILE A 37 -10.184 7.693 -15.488 1.00 52.40 H new ATOM 0 HG23 ILE A 37 -9.974 6.280 -16.549 1.00 52.40 H new ATOM 0 HD11 ILE A 37 -8.701 3.153 -14.341 1.00 33.10 H new ATOM 0 HD12 ILE A 37 -9.271 4.534 -13.374 1.00 33.10 H new ATOM 0 HD13 ILE A 37 -9.953 4.238 -14.992 1.00 33.10 H new ATOM 563 N PRO A 38 -8.560 9.537 -16.048 1.00 30.23 N ATOM 564 CA PRO A 38 -9.250 10.655 -16.667 1.00 55.20 C ATOM 565 C PRO A 38 -8.294 11.479 -17.531 1.00 52.35 C ATOM 566 O PRO A 38 -8.718 12.400 -18.228 1.00 75.24 O ATOM 567 CB PRO A 38 -9.836 11.446 -15.509 1.00 3.43 C ATOM 568 CG PRO A 38 -9.066 11.008 -14.273 1.00 50.14 C ATOM 569 CD PRO A 38 -8.300 9.744 -14.626 1.00 21.40 C ATOM 0 HA PRO A 38 -10.036 10.337 -17.352 1.00 55.20 H new ATOM 0 HB2 PRO A 38 -9.731 12.518 -15.675 1.00 3.43 H new ATOM 0 HB3 PRO A 38 -10.901 11.244 -15.397 1.00 3.43 H new ATOM 0 HG2 PRO A 38 -8.381 11.793 -13.952 1.00 50.14 H new ATOM 0 HG3 PRO A 38 -9.749 10.822 -13.444 1.00 50.14 H new ATOM 0 HD2 PRO A 38 -7.234 9.860 -14.431 1.00 21.40 H new ATOM 0 HD3 PRO A 38 -8.642 8.895 -14.033 1.00 21.40 H new ATOM 577 N ARG A 39 -7.021 11.119 -17.458 1.00 74.20 N ATOM 578 CA ARG A 39 -6.001 11.813 -18.225 1.00 54.33 C ATOM 579 C ARG A 39 -5.693 11.048 -19.513 1.00 61.45 C ATOM 580 O ARG A 39 -5.232 11.633 -20.493 1.00 34.25 O ATOM 581 CB ARG A 39 -4.714 11.972 -17.414 1.00 31.33 C ATOM 582 CG ARG A 39 -4.801 13.179 -16.477 1.00 75.43 C ATOM 583 CD ARG A 39 -3.656 13.169 -15.463 1.00 13.34 C ATOM 584 NE ARG A 39 -2.464 13.830 -16.039 1.00 61.32 N ATOM 585 CZ ARG A 39 -1.563 13.209 -16.831 1.00 14.05 C ATOM 586 NH1 ARG A 39 -1.713 11.905 -17.147 1.00 3.14 N ATOM 587 NH2 ARG A 39 -0.535 13.896 -17.291 1.00 5.34 N ATOM 0 H ARG A 39 -6.673 10.355 -16.879 1.00 74.20 H new ATOM 0 HA ARG A 39 -6.387 12.803 -18.470 1.00 54.33 H new ATOM 0 HB2 ARG A 39 -4.533 11.068 -16.832 1.00 31.33 H new ATOM 0 HB3 ARG A 39 -3.867 12.092 -18.089 1.00 31.33 H new ATOM 0 HG2 ARG A 39 -4.767 14.100 -17.060 1.00 75.43 H new ATOM 0 HG3 ARG A 39 -5.756 13.169 -15.952 1.00 75.43 H new ATOM 0 HD2 ARG A 39 -3.962 13.683 -14.552 1.00 13.34 H new ATOM 0 HD3 ARG A 39 -3.414 12.143 -15.185 1.00 13.34 H new ATOM 0 HE ARG A 39 -2.313 14.816 -15.825 1.00 61.32 H new ATOM 0 HH11 ARG A 39 -2.511 11.382 -16.787 1.00 3.14 H new ATOM 0 HH12 ARG A 39 -1.028 11.443 -17.746 1.00 3.14 H new ATOM 0 HH21 ARG A 39 -0.430 14.881 -17.047 1.00 5.34 H new ATOM 0 HH22 ARG A 39 0.155 13.442 -17.890 1.00 5.34 H new ATOM 600 N LEU A 40 -5.959 9.750 -19.471 1.00 51.43 N ATOM 601 CA LEU A 40 -5.716 8.899 -20.623 1.00 63.40 C ATOM 602 C LEU A 40 -6.859 9.066 -21.626 1.00 63.23 C ATOM 603 O LEU A 40 -6.685 8.816 -22.818 1.00 41.21 O ATOM 604 CB LEU A 40 -5.492 7.451 -20.181 1.00 73.11 C ATOM 605 CG LEU A 40 -4.306 7.211 -19.244 1.00 55.04 C ATOM 606 CD1 LEU A 40 -4.446 5.874 -18.514 1.00 73.24 C ATOM 607 CD2 LEU A 40 -2.981 7.315 -20.001 1.00 4.33 C ATOM 0 H LEU A 40 -6.340 9.268 -18.657 1.00 51.43 H new ATOM 0 HA LEU A 40 -4.800 9.199 -21.131 1.00 63.40 H new ATOM 0 HB2 LEU A 40 -6.397 7.099 -19.686 1.00 73.11 H new ATOM 0 HB3 LEU A 40 -5.356 6.837 -21.071 1.00 73.11 H new ATOM 0 HG LEU A 40 -4.306 7.993 -18.485 1.00 55.04 H new ATOM 0 HD11 LEU A 40 -3.590 5.728 -17.855 1.00 73.24 H new ATOM 0 HD12 LEU A 40 -5.363 5.876 -17.924 1.00 73.24 H new ATOM 0 HD13 LEU A 40 -4.485 5.064 -19.242 1.00 73.24 H new ATOM 0 HD21 LEU A 40 -2.154 7.140 -19.313 1.00 4.33 H new ATOM 0 HD22 LEU A 40 -2.956 6.569 -20.795 1.00 4.33 H new ATOM 0 HD23 LEU A 40 -2.887 8.310 -20.436 1.00 4.33 H new ATOM 619 N ILE A 41 -8.002 9.487 -21.107 1.00 14.31 N ATOM 620 CA ILE A 41 -9.174 9.691 -21.942 1.00 62.13 C ATOM 621 C ILE A 41 -8.820 10.645 -23.085 1.00 14.12 C ATOM 622 O ILE A 41 -8.153 11.656 -22.870 1.00 54.12 O ATOM 623 CB ILE A 41 -10.361 10.157 -21.097 1.00 25.04 C ATOM 624 CG1 ILE A 41 -10.591 9.218 -19.911 1.00 34.30 C ATOM 625 CG2 ILE A 41 -11.617 10.316 -21.955 1.00 61.32 C ATOM 626 CD1 ILE A 41 -12.039 9.297 -19.423 1.00 33.32 C ATOM 0 H ILE A 41 -8.142 9.693 -20.118 1.00 14.31 H new ATOM 0 HA ILE A 41 -9.487 8.750 -22.396 1.00 62.13 H new ATOM 0 HB ILE A 41 -10.125 11.140 -20.689 1.00 25.04 H new ATOM 0 HG12 ILE A 41 -10.357 8.194 -20.202 1.00 34.30 H new ATOM 0 HG13 ILE A 41 -9.914 9.481 -19.098 1.00 34.30 H new ATOM 0 HG21 ILE A 41 -12.445 10.648 -21.329 1.00 61.32 H new ATOM 0 HG22 ILE A 41 -11.433 11.054 -22.736 1.00 61.32 H new ATOM 0 HG23 ILE A 41 -11.869 9.359 -22.412 1.00 61.32 H new ATOM 0 HD11 ILE A 41 -12.176 8.620 -18.580 1.00 33.32 H new ATOM 0 HD12 ILE A 41 -12.262 10.317 -19.110 1.00 33.32 H new ATOM 0 HD13 ILE A 41 -12.712 9.010 -20.231 1.00 33.32 H new ATOM 638 N SER A 42 -9.283 10.290 -24.274 1.00 73.04 N ATOM 639 CA SER A 42 -9.024 11.102 -25.451 1.00 54.11 C ATOM 640 C SER A 42 -7.662 10.741 -26.047 1.00 74.41 C ATOM 641 O SER A 42 -7.335 11.159 -27.157 1.00 13.35 O ATOM 642 CB SER A 42 -9.077 12.593 -25.114 1.00 11.45 C ATOM 643 OG SER A 42 -9.493 13.379 -26.228 1.00 33.45 O ATOM 0 H SER A 42 -9.836 9.451 -24.448 1.00 73.04 H new ATOM 0 HA SER A 42 -9.802 10.895 -26.186 1.00 54.11 H new ATOM 0 HB2 SER A 42 -9.763 12.752 -24.282 1.00 11.45 H new ATOM 0 HB3 SER A 42 -8.093 12.925 -24.784 1.00 11.45 H new ATOM 0 HG SER A 42 -9.515 14.324 -25.971 1.00 33.45 H new ATOM 649 N MET A 43 -6.905 9.967 -25.284 1.00 22.22 N ATOM 650 CA MET A 43 -5.586 9.544 -25.722 1.00 44.15 C ATOM 651 C MET A 43 -5.629 8.131 -26.306 1.00 63.45 C ATOM 652 O MET A 43 -6.179 7.218 -25.692 1.00 73.05 O ATOM 653 CB MET A 43 -4.618 9.578 -24.538 1.00 33.14 C ATOM 654 CG MET A 43 -4.806 10.853 -23.713 1.00 30.13 C ATOM 655 SD MET A 43 -3.234 11.400 -23.068 1.00 31.31 S ATOM 656 CE MET A 43 -2.447 9.822 -22.789 1.00 74.24 C ATOM 0 H MET A 43 -7.180 9.622 -24.365 1.00 22.22 H new ATOM 0 HA MET A 43 -5.246 10.228 -26.499 1.00 44.15 H new ATOM 0 HB2 MET A 43 -4.780 8.705 -23.906 1.00 33.14 H new ATOM 0 HB3 MET A 43 -3.592 9.523 -24.901 1.00 33.14 H new ATOM 0 HG2 MET A 43 -5.246 11.635 -24.332 1.00 30.13 H new ATOM 0 HG3 MET A 43 -5.500 10.667 -22.893 1.00 30.13 H new ATOM 0 HE1 MET A 43 -1.752 9.905 -21.954 1.00 74.24 H new ATOM 0 HE2 MET A 43 -3.205 9.073 -22.558 1.00 74.24 H new ATOM 0 HE3 MET A 43 -1.903 9.523 -23.685 1.00 74.24 H new ATOM 666 N GLN A 44 -5.041 7.994 -27.486 1.00 23.22 N ATOM 667 CA GLN A 44 -5.005 6.707 -28.160 1.00 30.14 C ATOM 668 C GLN A 44 -3.818 5.880 -27.662 1.00 43.11 C ATOM 669 O GLN A 44 -2.832 6.433 -27.175 1.00 75.42 O ATOM 670 CB GLN A 44 -4.952 6.884 -29.678 1.00 44.42 C ATOM 671 CG GLN A 44 -6.284 7.409 -30.216 1.00 53.32 C ATOM 672 CD GLN A 44 -6.106 8.048 -31.595 1.00 4.11 C ATOM 673 OE1 GLN A 44 -5.632 9.164 -31.734 1.00 34.00 O ATOM 674 NE2 GLN A 44 -6.509 7.281 -32.603 1.00 74.53 N ATOM 0 H GLN A 44 -4.586 8.753 -27.992 1.00 23.22 H new ATOM 0 HA GLN A 44 -5.923 6.169 -27.922 1.00 30.14 H new ATOM 0 HB2 GLN A 44 -4.152 7.577 -29.939 1.00 44.42 H new ATOM 0 HB3 GLN A 44 -4.715 5.931 -30.151 1.00 44.42 H new ATOM 0 HG2 GLN A 44 -7.002 6.591 -30.280 1.00 53.32 H new ATOM 0 HG3 GLN A 44 -6.697 8.142 -29.522 1.00 53.32 H new ATOM 0 HE21 GLN A 44 -6.897 6.356 -32.417 1.00 74.53 H new ATOM 0 HE22 GLN A 44 -6.430 7.617 -33.563 1.00 74.53 H new ATOM 683 N VAL A 45 -3.950 4.569 -27.802 1.00 14.32 N ATOM 684 CA VAL A 45 -2.901 3.661 -27.373 1.00 23.24 C ATOM 685 C VAL A 45 -2.011 3.315 -28.568 1.00 42.43 C ATOM 686 O VAL A 45 -2.498 3.173 -29.689 1.00 10.52 O ATOM 687 CB VAL A 45 -3.516 2.427 -26.709 1.00 25.02 C ATOM 688 CG1 VAL A 45 -4.175 2.792 -25.377 1.00 65.12 C ATOM 689 CG2 VAL A 45 -4.513 1.741 -27.644 1.00 62.34 C ATOM 0 H VAL A 45 -4.768 4.114 -28.207 1.00 14.32 H new ATOM 0 HA VAL A 45 -2.268 4.136 -26.623 1.00 23.24 H new ATOM 0 HB VAL A 45 -2.711 1.722 -26.502 1.00 25.02 H new ATOM 0 HG11 VAL A 45 -4.604 1.897 -24.926 1.00 65.12 H new ATOM 0 HG12 VAL A 45 -3.428 3.214 -24.705 1.00 65.12 H new ATOM 0 HG13 VAL A 45 -4.963 3.525 -25.550 1.00 65.12 H new ATOM 0 HG21 VAL A 45 -4.935 0.867 -27.148 1.00 62.34 H new ATOM 0 HG22 VAL A 45 -5.313 2.437 -27.897 1.00 62.34 H new ATOM 0 HG23 VAL A 45 -4.002 1.429 -28.555 1.00 62.34 H new ATOM 699 N ASN A 46 -0.722 3.190 -28.289 1.00 43.12 N ATOM 700 CA ASN A 46 0.241 2.864 -29.328 1.00 13.02 C ATOM 701 C ASN A 46 0.398 1.344 -29.412 1.00 50.54 C ATOM 702 O ASN A 46 1.381 0.848 -29.961 1.00 55.13 O ATOM 703 CB ASN A 46 1.613 3.465 -29.016 1.00 33.34 C ATOM 704 CG ASN A 46 2.178 2.893 -27.714 1.00 62.10 C ATOM 705 OD1 ASN A 46 2.078 1.711 -27.430 1.00 34.35 O ATOM 706 ND2 ASN A 46 2.777 3.795 -26.942 1.00 1.20 N ATOM 0 H ASN A 46 -0.322 3.309 -27.358 1.00 43.12 H new ATOM 0 HA ASN A 46 -0.126 3.274 -30.269 1.00 13.02 H new ATOM 0 HB2 ASN A 46 2.300 3.258 -29.837 1.00 33.34 H new ATOM 0 HB3 ASN A 46 1.530 4.549 -28.935 1.00 33.34 H new ATOM 0 HD21 ASN A 46 3.188 3.512 -26.052 1.00 1.20 H new ATOM 0 HD22 ASN A 46 2.826 4.769 -27.240 1.00 1.20 H new ATOM 713 N GLN A 47 -0.585 0.648 -28.861 1.00 1.24 N ATOM 714 CA GLN A 47 -0.568 -0.805 -28.867 1.00 10.32 C ATOM 715 C GLN A 47 -1.932 -1.353 -28.443 1.00 71.22 C ATOM 716 O GLN A 47 -2.644 -0.722 -27.663 1.00 62.24 O ATOM 717 CB GLN A 47 0.544 -1.344 -27.965 1.00 11.12 C ATOM 718 CG GLN A 47 0.299 -2.812 -27.611 1.00 22.22 C ATOM 719 CD GLN A 47 1.529 -3.426 -26.939 1.00 31.43 C ATOM 720 OE1 GLN A 47 1.956 -4.525 -27.253 1.00 23.00 O ATOM 721 NE2 GLN A 47 2.072 -2.658 -25.999 1.00 31.14 N ATOM 0 H GLN A 47 -1.399 1.063 -28.407 1.00 1.24 H new ATOM 0 HA GLN A 47 -0.362 -1.143 -29.883 1.00 10.32 H new ATOM 0 HB2 GLN A 47 1.506 -1.243 -28.468 1.00 11.12 H new ATOM 0 HB3 GLN A 47 0.597 -0.750 -27.053 1.00 11.12 H new ATOM 0 HG2 GLN A 47 -0.561 -2.891 -26.946 1.00 22.22 H new ATOM 0 HG3 GLN A 47 0.056 -3.372 -28.514 1.00 22.22 H new ATOM 0 HE21 GLN A 47 1.664 -1.748 -25.786 1.00 31.14 H new ATOM 0 HE22 GLN A 47 2.896 -2.979 -25.492 1.00 31.14 H new ATOM 730 N VAL A 48 -2.255 -2.522 -28.976 1.00 34.51 N ATOM 731 CA VAL A 48 -3.521 -3.163 -28.663 1.00 35.13 C ATOM 732 C VAL A 48 -3.418 -3.849 -27.299 1.00 45.10 C ATOM 733 O VAL A 48 -2.932 -4.975 -27.202 1.00 4.31 O ATOM 734 CB VAL A 48 -3.914 -4.124 -29.787 1.00 1.01 C ATOM 735 CG1 VAL A 48 -2.739 -5.024 -30.174 1.00 30.45 C ATOM 736 CG2 VAL A 48 -5.137 -4.956 -29.395 1.00 43.10 C ATOM 0 H VAL A 48 -1.662 -3.042 -29.623 1.00 34.51 H new ATOM 0 HA VAL A 48 -4.317 -2.421 -28.595 1.00 35.13 H new ATOM 0 HB VAL A 48 -4.181 -3.528 -30.660 1.00 1.01 H new ATOM 0 HG11 VAL A 48 -3.045 -5.697 -30.975 1.00 30.45 H new ATOM 0 HG12 VAL A 48 -1.906 -4.409 -30.515 1.00 30.45 H new ATOM 0 HG13 VAL A 48 -2.427 -5.608 -29.308 1.00 30.45 H new ATOM 0 HG21 VAL A 48 -5.395 -5.630 -30.211 1.00 43.10 H new ATOM 0 HG22 VAL A 48 -4.910 -5.538 -28.502 1.00 43.10 H new ATOM 0 HG23 VAL A 48 -5.978 -4.293 -29.192 1.00 43.10 H new ATOM 746 N VAL A 49 -3.882 -3.142 -26.280 1.00 10.54 N ATOM 747 CA VAL A 49 -3.847 -3.668 -24.926 1.00 34.12 C ATOM 748 C VAL A 49 -5.064 -4.569 -24.702 1.00 64.25 C ATOM 749 O VAL A 49 -6.203 -4.122 -24.826 1.00 62.42 O ATOM 750 CB VAL A 49 -3.762 -2.519 -23.919 1.00 50.23 C ATOM 751 CG1 VAL A 49 -3.684 -3.050 -22.487 1.00 3.45 C ATOM 752 CG2 VAL A 49 -2.576 -1.604 -24.231 1.00 62.20 C ATOM 0 H VAL A 49 -4.285 -2.209 -26.365 1.00 10.54 H new ATOM 0 HA VAL A 49 -2.957 -4.279 -24.777 1.00 34.12 H new ATOM 0 HB VAL A 49 -4.673 -1.928 -24.007 1.00 50.23 H new ATOM 0 HG11 VAL A 49 -3.624 -2.213 -21.791 1.00 3.45 H new ATOM 0 HG12 VAL A 49 -4.574 -3.640 -22.269 1.00 3.45 H new ATOM 0 HG13 VAL A 49 -2.798 -3.676 -22.379 1.00 3.45 H new ATOM 0 HG21 VAL A 49 -2.538 -0.796 -23.501 1.00 62.20 H new ATOM 0 HG22 VAL A 49 -1.651 -2.179 -24.184 1.00 62.20 H new ATOM 0 HG23 VAL A 49 -2.693 -1.185 -25.230 1.00 62.20 H new ATOM 762 N PRO A 50 -4.773 -5.855 -24.369 1.00 24.14 N ATOM 763 CA PRO A 50 -5.829 -6.823 -24.127 1.00 0.11 C ATOM 764 C PRO A 50 -6.492 -6.584 -22.769 1.00 5.34 C ATOM 765 O PRO A 50 -5.818 -6.247 -21.796 1.00 21.30 O ATOM 766 CB PRO A 50 -5.150 -8.179 -24.226 1.00 71.20 C ATOM 767 CG PRO A 50 -3.663 -7.914 -24.057 1.00 62.35 C ATOM 768 CD PRO A 50 -3.435 -6.420 -24.213 1.00 12.40 C ATOM 0 HA PRO A 50 -6.643 -6.746 -24.848 1.00 0.11 H new ATOM 0 HB2 PRO A 50 -5.516 -8.856 -23.454 1.00 71.20 H new ATOM 0 HB3 PRO A 50 -5.356 -8.650 -25.187 1.00 71.20 H new ATOM 0 HG2 PRO A 50 -3.324 -8.252 -23.078 1.00 62.35 H new ATOM 0 HG3 PRO A 50 -3.090 -8.467 -24.801 1.00 62.35 H new ATOM 0 HD2 PRO A 50 -2.928 -6.004 -23.342 1.00 12.40 H new ATOM 0 HD3 PRO A 50 -2.810 -6.203 -25.079 1.00 12.40 H new ATOM 776 N MET A 51 -7.803 -6.767 -22.746 1.00 15.04 N ATOM 777 CA MET A 51 -8.565 -6.575 -21.523 1.00 24.52 C ATOM 778 C MET A 51 -7.895 -7.284 -20.344 1.00 32.34 C ATOM 779 O MET A 51 -7.701 -8.499 -20.373 1.00 54.45 O ATOM 780 CB MET A 51 -9.980 -7.124 -21.711 1.00 54.13 C ATOM 781 CG MET A 51 -10.839 -6.862 -20.473 1.00 14.34 C ATOM 782 SD MET A 51 -12.491 -7.487 -20.731 1.00 61.43 S ATOM 783 CE MET A 51 -12.119 -9.186 -21.133 1.00 73.50 C ATOM 0 H MET A 51 -8.358 -7.046 -23.555 1.00 15.04 H new ATOM 0 HA MET A 51 -8.606 -5.508 -21.306 1.00 24.52 H new ATOM 0 HB2 MET A 51 -10.441 -6.660 -22.583 1.00 54.13 H new ATOM 0 HB3 MET A 51 -9.935 -8.195 -21.907 1.00 54.13 H new ATOM 0 HG2 MET A 51 -10.392 -7.342 -19.602 1.00 14.34 H new ATOM 0 HG3 MET A 51 -10.875 -5.793 -20.265 1.00 14.34 H new ATOM 0 HE1 MET A 51 -12.972 -9.815 -20.878 1.00 73.50 H new ATOM 0 HE2 MET A 51 -11.912 -9.271 -22.200 1.00 73.50 H new ATOM 0 HE3 MET A 51 -11.246 -9.511 -20.567 1.00 73.50 H new ATOM 793 N GLY A 52 -7.560 -6.496 -19.333 1.00 53.41 N ATOM 794 CA GLY A 52 -6.917 -7.032 -18.146 1.00 64.51 C ATOM 795 C GLY A 52 -5.423 -6.701 -18.135 1.00 20.01 C ATOM 796 O GLY A 52 -4.737 -6.945 -17.144 1.00 23.32 O ATOM 0 H GLY A 52 -7.722 -5.489 -19.312 1.00 53.41 H new ATOM 0 HA2 GLY A 52 -7.391 -6.621 -17.254 1.00 64.51 H new ATOM 0 HA3 GLY A 52 -7.054 -8.113 -18.110 1.00 64.51 H new ATOM 800 N THR A 53 -4.963 -6.150 -19.249 1.00 14.24 N ATOM 801 CA THR A 53 -3.564 -5.782 -19.379 1.00 64.44 C ATOM 802 C THR A 53 -3.329 -4.373 -18.832 1.00 22.33 C ATOM 803 O THR A 53 -3.909 -3.407 -19.324 1.00 72.23 O ATOM 804 CB THR A 53 -3.170 -5.936 -20.850 1.00 21.32 C ATOM 805 OG1 THR A 53 -3.229 -7.341 -21.080 1.00 22.33 O ATOM 806 CG2 THR A 53 -1.704 -5.578 -21.104 1.00 73.21 C ATOM 0 H THR A 53 -5.535 -5.950 -20.070 1.00 14.24 H new ATOM 0 HA THR A 53 -2.926 -6.437 -18.785 1.00 64.44 H new ATOM 0 HB THR A 53 -3.810 -5.304 -21.465 1.00 21.32 H new ATOM 0 HG1 THR A 53 -4.132 -7.587 -21.370 1.00 22.33 H new ATOM 0 HG21 THR A 53 -1.477 -5.704 -22.163 1.00 73.21 H new ATOM 0 HG22 THR A 53 -1.527 -4.542 -20.816 1.00 73.21 H new ATOM 0 HG23 THR A 53 -1.062 -6.233 -20.514 1.00 73.21 H new ATOM 814 N THR A 54 -2.477 -4.301 -17.820 1.00 5.21 N ATOM 815 CA THR A 54 -2.158 -3.026 -17.200 1.00 4.11 C ATOM 816 C THR A 54 -1.748 -2.004 -18.262 1.00 63.01 C ATOM 817 O THR A 54 -1.046 -2.341 -19.215 1.00 14.12 O ATOM 818 CB THR A 54 -1.078 -3.271 -16.144 1.00 12.23 C ATOM 819 OG1 THR A 54 -1.451 -4.510 -15.547 1.00 11.21 O ATOM 820 CG2 THR A 54 -1.148 -2.266 -14.991 1.00 62.45 C ATOM 0 H THR A 54 -1.998 -5.105 -17.414 1.00 5.21 H new ATOM 0 HA THR A 54 -3.029 -2.599 -16.703 1.00 4.11 H new ATOM 0 HB THR A 54 -0.095 -3.220 -16.612 1.00 12.23 H new ATOM 0 HG1 THR A 54 -0.674 -4.904 -15.099 1.00 11.21 H new ATOM 0 HG21 THR A 54 -0.360 -2.484 -14.270 1.00 62.45 H new ATOM 0 HG22 THR A 54 -1.014 -1.256 -15.380 1.00 62.45 H new ATOM 0 HG23 THR A 54 -2.119 -2.341 -14.502 1.00 62.45 H new ATOM 828 N LEU A 55 -2.203 -0.776 -18.063 1.00 2.15 N ATOM 829 CA LEU A 55 -1.892 0.298 -18.991 1.00 73.54 C ATOM 830 C LEU A 55 -0.568 0.948 -18.588 1.00 3.24 C ATOM 831 O LEU A 55 -0.379 1.312 -17.428 1.00 24.52 O ATOM 832 CB LEU A 55 -3.059 1.283 -19.081 1.00 73.22 C ATOM 833 CG LEU A 55 -3.098 2.165 -20.331 1.00 5.24 C ATOM 834 CD1 LEU A 55 -2.734 1.362 -21.581 1.00 30.33 C ATOM 835 CD2 LEU A 55 -4.454 2.860 -20.470 1.00 24.10 C ATOM 0 H LEU A 55 -2.785 -0.501 -17.272 1.00 2.15 H new ATOM 0 HA LEU A 55 -1.759 -0.096 -19.999 1.00 73.54 H new ATOM 0 HB2 LEU A 55 -3.990 0.718 -19.030 1.00 73.22 H new ATOM 0 HB3 LEU A 55 -3.030 1.930 -18.205 1.00 73.22 H new ATOM 0 HG LEU A 55 -2.346 2.946 -20.221 1.00 5.24 H new ATOM 0 HD11 LEU A 55 -2.770 2.013 -22.455 1.00 30.33 H new ATOM 0 HD12 LEU A 55 -1.729 0.955 -21.472 1.00 30.33 H new ATOM 0 HD13 LEU A 55 -3.444 0.545 -21.708 1.00 30.33 H new ATOM 0 HD21 LEU A 55 -4.455 3.480 -21.366 1.00 24.10 H new ATOM 0 HD22 LEU A 55 -5.241 2.110 -20.547 1.00 24.10 H new ATOM 0 HD23 LEU A 55 -4.634 3.486 -19.596 1.00 24.10 H new ATOM 847 N MET A 56 0.315 1.076 -19.567 1.00 61.43 N ATOM 848 CA MET A 56 1.617 1.676 -19.329 1.00 15.24 C ATOM 849 C MET A 56 1.687 3.086 -19.920 1.00 34.25 C ATOM 850 O MET A 56 0.885 3.442 -20.782 1.00 21.22 O ATOM 851 CB MET A 56 2.705 0.804 -19.958 1.00 34.12 C ATOM 852 CG MET A 56 2.975 -0.437 -19.104 1.00 54.12 C ATOM 853 SD MET A 56 4.319 -0.119 -17.974 1.00 20.52 S ATOM 854 CE MET A 56 3.502 -0.447 -16.421 1.00 1.32 C ATOM 0 H MET A 56 0.154 0.774 -20.528 1.00 61.43 H new ATOM 0 HA MET A 56 1.773 1.745 -18.252 1.00 15.24 H new ATOM 0 HB2 MET A 56 2.400 0.501 -20.960 1.00 34.12 H new ATOM 0 HB3 MET A 56 3.623 1.382 -20.066 1.00 34.12 H new ATOM 0 HG2 MET A 56 2.078 -0.708 -18.548 1.00 54.12 H new ATOM 0 HG3 MET A 56 3.221 -1.284 -19.745 1.00 54.12 H new ATOM 0 HE1 MET A 56 4.055 0.029 -15.611 1.00 1.32 H new ATOM 0 HE2 MET A 56 2.488 -0.048 -16.452 1.00 1.32 H new ATOM 0 HE3 MET A 56 3.464 -1.523 -16.250 1.00 1.32 H new ATOM 864 N PRO A 57 2.679 3.870 -19.419 1.00 55.10 N ATOM 865 CA PRO A 57 2.864 5.233 -19.888 1.00 72.20 C ATOM 866 C PRO A 57 3.503 5.252 -21.278 1.00 54.22 C ATOM 867 O PRO A 57 3.281 6.180 -22.054 1.00 53.24 O ATOM 868 CB PRO A 57 3.726 5.900 -18.829 1.00 30.33 C ATOM 869 CG PRO A 57 4.375 4.769 -18.047 1.00 64.04 C ATOM 870 CD PRO A 57 3.646 3.482 -18.397 1.00 64.01 C ATOM 0 HA PRO A 57 1.922 5.768 -20.010 1.00 72.20 H new ATOM 0 HB2 PRO A 57 4.479 6.542 -19.286 1.00 30.33 H new ATOM 0 HB3 PRO A 57 3.124 6.531 -18.176 1.00 30.33 H new ATOM 0 HG2 PRO A 57 5.433 4.689 -18.298 1.00 64.04 H new ATOM 0 HG3 PRO A 57 4.316 4.962 -16.976 1.00 64.04 H new ATOM 0 HD2 PRO A 57 4.336 2.725 -18.771 1.00 64.01 H new ATOM 0 HD3 PRO A 57 3.151 3.058 -17.524 1.00 64.01 H new ATOM 878 N ASP A 58 4.283 4.217 -21.550 1.00 61.32 N ATOM 879 CA ASP A 58 4.956 4.103 -22.833 1.00 74.02 C ATOM 880 C ASP A 58 4.078 3.299 -23.795 1.00 31.04 C ATOM 881 O ASP A 58 4.525 2.913 -24.874 1.00 11.33 O ATOM 882 CB ASP A 58 6.293 3.373 -22.691 1.00 52.45 C ATOM 883 CG ASP A 58 7.206 3.452 -23.917 1.00 14.21 C ATOM 884 OD1 ASP A 58 6.775 3.851 -25.009 1.00 61.23 O ATOM 885 OD2 ASP A 58 8.423 3.078 -23.714 1.00 64.15 O ATOM 0 H ASP A 58 4.464 3.449 -20.904 1.00 61.32 H new ATOM 0 HA ASP A 58 5.133 5.110 -23.211 1.00 74.02 H new ATOM 0 HB2 ASP A 58 6.825 3.784 -21.833 1.00 52.45 H new ATOM 0 HB3 ASP A 58 6.096 2.324 -22.471 1.00 52.45 H new ATOM 891 N MET A 59 2.845 3.070 -23.368 1.00 74.12 N ATOM 892 CA MET A 59 1.900 2.319 -24.178 1.00 22.22 C ATOM 893 C MET A 59 0.723 3.198 -24.605 1.00 2.12 C ATOM 894 O MET A 59 -0.334 2.690 -24.974 1.00 34.34 O ATOM 895 CB MET A 59 1.380 1.123 -23.378 1.00 23.31 C ATOM 896 CG MET A 59 2.332 -0.070 -23.494 1.00 52.12 C ATOM 897 SD MET A 59 1.433 -1.594 -23.257 1.00 12.55 S ATOM 898 CE MET A 59 0.389 -1.127 -21.886 1.00 54.21 C ATOM 0 H MET A 59 2.478 3.391 -22.472 1.00 74.12 H new ATOM 0 HA MET A 59 2.414 1.973 -25.075 1.00 22.22 H new ATOM 0 HB2 MET A 59 1.268 1.403 -22.331 1.00 23.31 H new ATOM 0 HB3 MET A 59 0.392 0.841 -23.740 1.00 23.31 H new ATOM 0 HG2 MET A 59 2.811 -0.069 -24.473 1.00 52.12 H new ATOM 0 HG3 MET A 59 3.125 0.013 -22.751 1.00 52.12 H new ATOM 0 HE1 MET A 59 -0.316 -1.931 -21.676 1.00 54.21 H new ATOM 0 HE2 MET A 59 1.005 -0.945 -21.005 1.00 54.21 H new ATOM 0 HE3 MET A 59 -0.160 -0.220 -22.139 1.00 54.21 H new ATOM 908 N VAL A 60 0.947 4.503 -24.541 1.00 34.52 N ATOM 909 CA VAL A 60 -0.082 5.457 -24.916 1.00 53.33 C ATOM 910 C VAL A 60 0.551 6.591 -25.726 1.00 72.41 C ATOM 911 O VAL A 60 1.639 7.061 -25.397 1.00 71.43 O ATOM 912 CB VAL A 60 -0.817 5.952 -23.669 1.00 14.21 C ATOM 913 CG1 VAL A 60 -1.909 6.958 -24.039 1.00 0.31 C ATOM 914 CG2 VAL A 60 -1.398 4.781 -22.874 1.00 23.12 C ATOM 0 H VAL A 60 1.826 4.921 -24.235 1.00 34.52 H new ATOM 0 HA VAL A 60 -0.830 4.982 -25.550 1.00 53.33 H new ATOM 0 HB VAL A 60 -0.093 6.462 -23.034 1.00 14.21 H new ATOM 0 HG11 VAL A 60 -2.416 7.294 -23.134 1.00 0.31 H new ATOM 0 HG12 VAL A 60 -1.460 7.814 -24.542 1.00 0.31 H new ATOM 0 HG13 VAL A 60 -2.630 6.484 -24.704 1.00 0.31 H new ATOM 0 HG21 VAL A 60 -1.915 5.161 -21.993 1.00 23.12 H new ATOM 0 HG22 VAL A 60 -2.102 4.231 -23.499 1.00 23.12 H new ATOM 0 HG23 VAL A 60 -0.592 4.116 -22.563 1.00 23.12 H new ATOM 924 N LYS A 61 -0.158 6.997 -26.769 1.00 63.24 N ATOM 925 CA LYS A 61 0.321 8.066 -27.629 1.00 3.12 C ATOM 926 C LYS A 61 -0.094 9.415 -27.037 1.00 61.42 C ATOM 927 O LYS A 61 -1.158 9.529 -26.431 1.00 51.53 O ATOM 928 CB LYS A 61 -0.156 7.852 -29.067 1.00 3.23 C ATOM 929 CG LYS A 61 0.462 6.588 -29.667 1.00 62.30 C ATOM 930 CD LYS A 61 0.384 6.611 -31.195 1.00 0.52 C ATOM 931 CE LYS A 61 -0.611 5.569 -31.709 1.00 50.21 C ATOM 932 NZ LYS A 61 -1.289 6.058 -32.930 1.00 52.53 N ATOM 0 H LYS A 61 -1.060 6.605 -27.038 1.00 63.24 H new ATOM 0 HA LYS A 61 1.410 8.059 -27.675 1.00 3.12 H new ATOM 0 HB2 LYS A 61 -1.243 7.774 -29.086 1.00 3.23 H new ATOM 0 HB3 LYS A 61 0.112 8.716 -29.675 1.00 3.23 H new ATOM 0 HG2 LYS A 61 1.503 6.504 -29.354 1.00 62.30 H new ATOM 0 HG3 LYS A 61 -0.058 5.709 -29.286 1.00 62.30 H new ATOM 0 HD2 LYS A 61 0.084 7.603 -31.532 1.00 0.52 H new ATOM 0 HD3 LYS A 61 1.370 6.416 -31.616 1.00 0.52 H new ATOM 0 HE2 LYS A 61 -0.091 4.636 -31.924 1.00 50.21 H new ATOM 0 HE3 LYS A 61 -1.350 5.352 -30.938 1.00 50.21 H new ATOM 0 HZ1 LYS A 61 -2.179 5.538 -33.065 1.00 52.53 H new ATOM 0 HZ2 LYS A 61 -1.493 7.073 -32.831 1.00 52.53 H new ATOM 0 HZ3 LYS A 61 -0.672 5.907 -33.754 1.00 52.53 H new ATOM 945 N GLY A 62 0.768 10.401 -27.234 1.00 10.51 N ATOM 946 CA GLY A 62 0.504 11.738 -26.727 1.00 61.44 C ATOM 947 C GLY A 62 0.343 11.725 -25.206 1.00 2.51 C ATOM 948 O GLY A 62 -0.137 12.695 -24.621 1.00 53.12 O ATOM 0 H GLY A 62 1.650 10.302 -27.737 1.00 10.51 H new ATOM 0 HA2 GLY A 62 1.321 12.404 -27.004 1.00 61.44 H new ATOM 0 HA3 GLY A 62 -0.400 12.134 -27.189 1.00 61.44 H new ATOM 952 N TYR A 63 0.754 10.617 -24.608 1.00 63.22 N ATOM 953 CA TYR A 63 0.662 10.466 -23.166 1.00 72.40 C ATOM 954 C TYR A 63 1.788 11.225 -22.462 1.00 11.13 C ATOM 955 O TYR A 63 2.695 11.742 -23.113 1.00 32.34 O ATOM 956 CB TYR A 63 0.820 8.969 -22.888 1.00 1.51 C ATOM 957 CG TYR A 63 0.985 8.626 -21.406 1.00 50.11 C ATOM 958 CD1 TYR A 63 2.231 8.695 -20.816 1.00 52.41 C ATOM 959 CD2 TYR A 63 -0.112 8.247 -20.659 1.00 40.14 C ATOM 960 CE1 TYR A 63 2.386 8.372 -19.421 1.00 40.25 C ATOM 961 CE2 TYR A 63 0.043 7.924 -19.265 1.00 22.12 C ATOM 962 CZ TYR A 63 1.285 8.002 -18.715 1.00 15.44 C ATOM 963 OH TYR A 63 1.431 7.697 -17.397 1.00 41.25 O ATOM 0 H TYR A 63 1.152 9.815 -25.096 1.00 63.22 H new ATOM 0 HA TYR A 63 -0.285 10.862 -22.798 1.00 72.40 H new ATOM 0 HB2 TYR A 63 -0.052 8.443 -23.277 1.00 1.51 H new ATOM 0 HB3 TYR A 63 1.686 8.598 -23.435 1.00 1.51 H new ATOM 0 HD1 TYR A 63 3.090 8.991 -21.400 1.00 52.41 H new ATOM 0 HD2 TYR A 63 -1.087 8.193 -21.121 1.00 40.14 H new ATOM 0 HE1 TYR A 63 3.355 8.423 -18.947 1.00 40.25 H new ATOM 0 HE2 TYR A 63 -0.807 7.626 -18.669 1.00 22.12 H new ATOM 0 HH TYR A 63 0.552 7.686 -16.965 1.00 41.25 H new ATOM 973 N ALA A 64 1.693 11.269 -21.141 1.00 21.21 N ATOM 974 CA ALA A 64 2.693 11.957 -20.341 1.00 74.52 C ATOM 975 C ALA A 64 2.208 12.046 -18.893 1.00 35.21 C ATOM 976 O ALA A 64 1.005 12.106 -18.640 1.00 24.33 O ATOM 977 CB ALA A 64 2.973 13.333 -20.948 1.00 25.31 C ATOM 0 H ALA A 64 0.939 10.840 -20.605 1.00 21.21 H new ATOM 0 HA ALA A 64 3.632 11.404 -20.340 1.00 74.52 H new ATOM 0 HB1 ALA A 64 3.723 13.849 -20.349 1.00 25.31 H new ATOM 0 HB2 ALA A 64 3.342 13.213 -21.966 1.00 25.31 H new ATOM 0 HB3 ALA A 64 2.054 13.918 -20.962 1.00 25.31 H new ATOM 983 N PRO A 65 3.193 12.052 -17.956 1.00 23.10 N ATOM 984 CA PRO A 65 2.879 12.133 -16.540 1.00 22.23 C ATOM 985 C PRO A 65 2.455 13.551 -16.152 1.00 74.33 C ATOM 986 O PRO A 65 2.404 14.441 -17.000 1.00 32.22 O ATOM 987 CB PRO A 65 4.143 11.676 -15.830 1.00 2.33 C ATOM 988 CG PRO A 65 5.263 11.802 -16.850 1.00 72.41 C ATOM 989 CD PRO A 65 4.628 11.982 -18.219 1.00 53.21 C ATOM 0 HA PRO A 65 2.032 11.506 -16.261 1.00 22.23 H new ATOM 0 HB2 PRO A 65 4.343 12.292 -14.953 1.00 2.33 H new ATOM 0 HB3 PRO A 65 4.045 10.648 -15.482 1.00 2.33 H new ATOM 0 HG2 PRO A 65 5.903 12.651 -16.611 1.00 72.41 H new ATOM 0 HG3 PRO A 65 5.894 10.913 -16.836 1.00 72.41 H new ATOM 0 HD2 PRO A 65 4.986 12.889 -18.705 1.00 53.21 H new ATOM 0 HD3 PRO A 65 4.869 11.150 -18.880 1.00 53.21 H new