USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 360 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -136:sc= 0.0722 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc=-0.00772 X(o=-0.0077,f=-0.0077) USER MOD Single : A 10 LYS NZ :NH3+ 152:sc= 0.789 (180deg=0.243) USER MOD Single : A 14 THR OG1 : rot -160:sc= -0.0894 USER MOD Single : A 18 TYR OH : rot -146:sc= -0.327 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.038) USER MOD Single : A 21 TYR OH : rot -112:sc= -2.83 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.455 K(o=-0.46,f=-1.5) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.08 USER MOD Single : A 33 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.177) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 105:sc= 0.00982 USER MOD Single : A 41 SER OG : rot -54:sc= 0.12 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.083 1.051 0.779 1.00 40.13 N ATOM 2 CA MET A 1 2.500 0.983 -0.556 1.00 72.41 C ATOM 3 C MET A 1 2.883 -0.321 -1.250 1.00 54.54 C ATOM 4 O MET A 1 3.605 -1.144 -0.690 1.00 74.02 O ATOM 5 CB MET A 1 2.957 2.176 -1.398 1.00 30.25 C ATOM 6 CG MET A 1 1.844 2.797 -2.226 1.00 42.01 C ATOM 7 SD MET A 1 1.954 4.595 -2.299 1.00 52.33 S ATOM 8 CE MET A 1 0.275 5.018 -2.757 1.00 53.52 C ATOM 0 H1 MET A 1 2.370 1.399 1.452 1.00 40.13 H new ATOM 0 H2 MET A 1 3.398 0.103 1.069 1.00 40.13 H new ATOM 0 H3 MET A 1 3.897 1.699 0.770 1.00 40.13 H new ATOM 0 HA MET A 1 1.415 1.015 -0.454 1.00 72.41 H new ATOM 0 HB2 MET A 1 3.376 2.936 -0.739 1.00 30.25 H new ATOM 0 HB3 MET A 1 3.758 1.855 -2.064 1.00 30.25 H new ATOM 0 HG2 MET A 1 1.880 2.393 -3.238 1.00 42.01 H new ATOM 0 HG3 MET A 1 0.880 2.513 -1.804 1.00 42.01 H new ATOM 0 HE1 MET A 1 0.183 6.101 -2.842 1.00 53.52 H new ATOM 0 HE2 MET A 1 0.032 4.557 -3.714 1.00 53.52 H new ATOM 0 HE3 MET A 1 -0.413 4.654 -1.994 1.00 53.52 H new ATOM 18 N ASN A 2 2.394 -0.500 -2.473 1.00 74.32 N ATOM 19 CA ASN A 2 2.684 -1.704 -3.243 1.00 63.22 C ATOM 20 C ASN A 2 4.040 -1.594 -3.935 1.00 12.43 C ATOM 21 O ASN A 2 4.371 -0.559 -4.515 1.00 20.42 O ATOM 22 CB ASN A 2 1.588 -1.947 -4.282 1.00 73.41 C ATOM 23 CG ASN A 2 0.199 -1.928 -3.673 1.00 2.55 C ATOM 24 OD1 ASN A 2 -0.534 -0.947 -3.802 1.00 43.12 O ATOM 25 ND2 ASN A 2 -0.168 -3.014 -3.003 1.00 14.21 N ATOM 0 H ASN A 2 1.795 0.173 -2.952 1.00 74.32 H new ATOM 0 HA ASN A 2 2.715 -2.547 -2.553 1.00 63.22 H new ATOM 0 HB2 ASN A 2 1.652 -1.185 -5.058 1.00 73.41 H new ATOM 0 HB3 ASN A 2 1.757 -2.909 -4.766 1.00 73.41 H new ATOM 0 HD21 ASN A 2 -1.090 -3.059 -2.570 1.00 14.21 H new ATOM 0 HD22 ASN A 2 0.472 -3.804 -2.922 1.00 14.21 H new ATOM 32 N LYS A 3 4.820 -2.667 -3.869 1.00 44.24 N ATOM 33 CA LYS A 3 6.140 -2.693 -4.490 1.00 75.00 C ATOM 34 C LYS A 3 6.810 -4.048 -4.287 1.00 34.12 C ATOM 35 O LYS A 3 7.522 -4.535 -5.164 1.00 23.34 O ATOM 36 CB LYS A 3 7.021 -1.584 -3.910 1.00 73.32 C ATOM 37 CG LYS A 3 7.670 -0.708 -4.967 1.00 61.02 C ATOM 38 CD LYS A 3 8.889 0.015 -4.420 1.00 42.20 C ATOM 39 CE LYS A 3 10.174 -0.507 -5.045 1.00 0.23 C ATOM 40 NZ LYS A 3 11.325 -0.416 -4.104 1.00 32.51 N ATOM 0 H LYS A 3 4.562 -3.531 -3.392 1.00 44.24 H new ATOM 0 HA LYS A 3 6.014 -2.526 -5.560 1.00 75.00 H new ATOM 0 HB2 LYS A 3 6.417 -0.959 -3.252 1.00 73.32 H new ATOM 0 HB3 LYS A 3 7.800 -2.035 -3.295 1.00 73.32 H new ATOM 0 HG2 LYS A 3 7.962 -1.321 -5.820 1.00 61.02 H new ATOM 0 HG3 LYS A 3 6.946 0.021 -5.331 1.00 61.02 H new ATOM 0 HD2 LYS A 3 8.797 1.084 -4.614 1.00 42.20 H new ATOM 0 HD3 LYS A 3 8.932 -0.110 -3.338 1.00 42.20 H new ATOM 0 HE2 LYS A 3 10.035 -1.544 -5.349 1.00 0.23 H new ATOM 0 HE3 LYS A 3 10.397 0.063 -5.947 1.00 0.23 H new ATOM 0 HZ1 LYS A 3 12.182 -0.781 -4.567 1.00 32.51 H new ATOM 0 HZ2 LYS A 3 11.474 0.577 -3.833 1.00 32.51 H new ATOM 0 HZ3 LYS A 3 11.124 -0.980 -3.254 1.00 32.51 H new ATOM 54 N GLU A 4 6.574 -4.651 -3.126 1.00 25.52 N ATOM 55 CA GLU A 4 7.156 -5.951 -2.809 1.00 53.15 C ATOM 56 C GLU A 4 6.351 -7.078 -3.452 1.00 4.53 C ATOM 57 O GLU A 4 6.914 -8.067 -3.922 1.00 52.12 O ATOM 58 CB GLU A 4 7.216 -6.152 -1.294 1.00 33.22 C ATOM 59 CG GLU A 4 7.882 -5.005 -0.553 1.00 50.23 C ATOM 60 CD GLU A 4 7.888 -5.206 0.950 1.00 53.43 C ATOM 61 OE1 GLU A 4 6.933 -5.821 1.469 1.00 61.21 O ATOM 62 OE2 GLU A 4 8.846 -4.747 1.606 1.00 33.44 O ATOM 0 H GLU A 4 5.985 -4.261 -2.390 1.00 25.52 H new ATOM 0 HA GLU A 4 8.169 -5.975 -3.211 1.00 53.15 H new ATOM 0 HB2 GLU A 4 6.203 -6.280 -0.913 1.00 33.22 H new ATOM 0 HB3 GLU A 4 7.756 -7.074 -1.080 1.00 33.22 H new ATOM 0 HG2 GLU A 4 8.908 -4.897 -0.905 1.00 50.23 H new ATOM 0 HG3 GLU A 4 7.364 -4.075 -0.789 1.00 50.23 H new ATOM 69 N HIS A 5 5.032 -6.920 -3.467 1.00 75.21 N ATOM 70 CA HIS A 5 4.149 -7.924 -4.051 1.00 52.43 C ATOM 71 C HIS A 5 4.176 -7.850 -5.575 1.00 64.50 C ATOM 72 O HIS A 5 4.265 -8.874 -6.253 1.00 60.35 O ATOM 73 CB HIS A 5 2.719 -7.732 -3.546 1.00 14.23 C ATOM 74 CG HIS A 5 1.910 -8.993 -3.542 1.00 43.45 C ATOM 75 ND1 HIS A 5 1.913 -9.886 -2.492 1.00 10.42 N ATOM 76 CD2 HIS A 5 1.069 -9.507 -4.469 1.00 72.14 C ATOM 77 CE1 HIS A 5 1.110 -10.896 -2.773 1.00 55.33 C ATOM 78 NE2 HIS A 5 0.584 -10.690 -3.968 1.00 23.03 N ATOM 0 H HIS A 5 4.551 -6.107 -3.082 1.00 75.21 H new ATOM 0 HA HIS A 5 4.506 -8.908 -3.745 1.00 52.43 H new ATOM 0 HB2 HIS A 5 2.751 -7.328 -2.534 1.00 14.23 H new ATOM 0 HB3 HIS A 5 2.219 -6.991 -4.170 1.00 14.23 H new ATOM 0 HD2 HIS A 5 0.825 -9.068 -5.425 1.00 72.14 H new ATOM 0 HE1 HIS A 5 0.916 -11.746 -2.135 1.00 55.33 H new ATOM 0 HE2 HIS A 5 -0.075 -11.309 -4.441 1.00 23.03 H new ATOM 86 N ILE A 6 4.099 -6.635 -6.106 1.00 1.34 N ATOM 87 CA ILE A 6 4.116 -6.429 -7.549 1.00 33.15 C ATOM 88 C ILE A 6 5.358 -7.051 -8.178 1.00 53.42 C ATOM 89 O ILE A 6 5.315 -7.543 -9.307 1.00 1.15 O ATOM 90 CB ILE A 6 4.068 -4.931 -7.904 1.00 62.43 C ATOM 91 CG1 ILE A 6 3.719 -4.747 -9.383 1.00 4.24 C ATOM 92 CG2 ILE A 6 5.399 -4.268 -7.582 1.00 13.15 C ATOM 93 CD1 ILE A 6 3.711 -3.300 -9.825 1.00 60.44 C ATOM 0 H ILE A 6 4.024 -5.778 -5.559 1.00 1.34 H new ATOM 0 HA ILE A 6 3.227 -6.917 -7.949 1.00 33.15 H new ATOM 0 HB ILE A 6 3.292 -4.454 -7.304 1.00 62.43 H new ATOM 0 HG12 ILE A 6 4.437 -5.300 -9.989 1.00 4.24 H new ATOM 0 HG13 ILE A 6 2.738 -5.182 -9.574 1.00 4.24 H new ATOM 0 HG21 ILE A 6 5.350 -3.210 -7.838 1.00 13.15 H new ATOM 0 HG22 ILE A 6 5.610 -4.374 -6.518 1.00 13.15 H new ATOM 0 HG23 ILE A 6 6.192 -4.744 -8.159 1.00 13.15 H new ATOM 0 HD11 ILE A 6 3.456 -3.244 -10.883 1.00 60.44 H new ATOM 0 HD12 ILE A 6 2.973 -2.746 -9.244 1.00 60.44 H new ATOM 0 HD13 ILE A 6 4.698 -2.866 -9.666 1.00 60.44 H new ATOM 105 N LEU A 7 6.463 -7.026 -7.442 1.00 32.25 N ATOM 106 CA LEU A 7 7.718 -7.589 -7.926 1.00 62.35 C ATOM 107 C LEU A 7 7.659 -9.113 -7.948 1.00 60.32 C ATOM 108 O LEU A 7 8.277 -9.756 -8.796 1.00 72.23 O ATOM 109 CB LEU A 7 8.881 -7.125 -7.048 1.00 22.10 C ATOM 110 CG LEU A 7 9.731 -5.983 -7.607 1.00 74.31 C ATOM 111 CD1 LEU A 7 10.507 -6.445 -8.831 1.00 20.15 C ATOM 112 CD2 LEU A 7 8.856 -4.786 -7.949 1.00 0.21 C ATOM 0 H LEU A 7 6.515 -6.622 -6.507 1.00 32.25 H new ATOM 0 HA LEU A 7 7.877 -7.235 -8.945 1.00 62.35 H new ATOM 0 HB2 LEU A 7 8.480 -6.814 -6.083 1.00 22.10 H new ATOM 0 HB3 LEU A 7 9.533 -7.979 -6.862 1.00 22.10 H new ATOM 0 HG LEU A 7 10.446 -5.679 -6.842 1.00 74.31 H new ATOM 0 HD11 LEU A 7 11.106 -5.619 -9.215 1.00 20.15 H new ATOM 0 HD12 LEU A 7 11.162 -7.271 -8.556 1.00 20.15 H new ATOM 0 HD13 LEU A 7 9.809 -6.776 -9.601 1.00 20.15 H new ATOM 0 HD21 LEU A 7 9.477 -3.983 -8.345 1.00 0.21 H new ATOM 0 HD22 LEU A 7 8.118 -5.077 -8.697 1.00 0.21 H new ATOM 0 HD23 LEU A 7 8.345 -4.440 -7.050 1.00 0.21 H new ATOM 124 N ALA A 8 6.910 -9.685 -7.011 1.00 12.31 N ATOM 125 CA ALA A 8 6.766 -11.133 -6.925 1.00 43.31 C ATOM 126 C ALA A 8 6.372 -11.726 -8.273 1.00 62.14 C ATOM 127 O ALA A 8 6.703 -12.872 -8.577 1.00 42.34 O ATOM 128 CB ALA A 8 5.739 -11.499 -5.864 1.00 61.33 C ATOM 0 H ALA A 8 6.393 -9.167 -6.300 1.00 12.31 H new ATOM 0 HA ALA A 8 7.731 -11.553 -6.641 1.00 43.31 H new ATOM 0 HB1 ALA A 8 5.642 -12.583 -5.811 1.00 61.33 H new ATOM 0 HB2 ALA A 8 6.063 -11.116 -4.896 1.00 61.33 H new ATOM 0 HB3 ALA A 8 4.775 -11.061 -6.124 1.00 61.33 H new ATOM 134 N GLN A 9 5.663 -10.939 -9.077 1.00 24.34 N ATOM 135 CA GLN A 9 5.223 -11.389 -10.392 1.00 3.10 C ATOM 136 C GLN A 9 6.401 -11.489 -11.355 1.00 44.24 C ATOM 137 O GLN A 9 6.684 -12.557 -11.899 1.00 51.43 O ATOM 138 CB GLN A 9 4.169 -10.434 -10.954 1.00 71.03 C ATOM 139 CG GLN A 9 3.036 -10.139 -9.984 1.00 62.03 C ATOM 140 CD GLN A 9 2.306 -11.392 -9.542 1.00 12.42 C ATOM 141 OE1 GLN A 9 1.640 -12.051 -10.341 1.00 22.03 O ATOM 142 NE2 GLN A 9 2.427 -11.727 -8.263 1.00 14.14 N ATOM 0 H GLN A 9 5.382 -9.988 -8.840 1.00 24.34 H new ATOM 0 HA GLN A 9 4.783 -12.380 -10.281 1.00 3.10 H new ATOM 0 HB2 GLN A 9 4.651 -9.497 -11.232 1.00 71.03 H new ATOM 0 HB3 GLN A 9 3.753 -10.861 -11.866 1.00 71.03 H new ATOM 0 HG2 GLN A 9 3.436 -9.628 -9.108 1.00 62.03 H new ATOM 0 HG3 GLN A 9 2.328 -9.457 -10.455 1.00 62.03 H new ATOM 0 HE21 GLN A 9 2.989 -11.152 -7.636 1.00 14.14 H new ATOM 0 HE22 GLN A 9 1.958 -12.560 -7.907 1.00 14.14 H new ATOM 151 N LYS A 10 7.086 -10.369 -11.563 1.00 22.22 N ATOM 152 CA LYS A 10 8.235 -10.329 -12.460 1.00 31.41 C ATOM 153 C LYS A 10 9.323 -11.292 -11.994 1.00 53.11 C ATOM 154 O LYS A 10 10.214 -11.653 -12.762 1.00 32.33 O ATOM 155 CB LYS A 10 8.797 -8.908 -12.540 1.00 33.13 C ATOM 156 CG LYS A 10 9.618 -8.510 -11.326 1.00 2.21 C ATOM 157 CD LYS A 10 11.077 -8.285 -11.689 1.00 35.12 C ATOM 158 CE LYS A 10 11.928 -9.500 -11.354 1.00 31.21 C ATOM 159 NZ LYS A 10 12.553 -10.091 -12.569 1.00 65.22 N ATOM 0 H LYS A 10 6.865 -9.476 -11.122 1.00 22.22 H new ATOM 0 HA LYS A 10 7.901 -10.637 -13.451 1.00 31.41 H new ATOM 0 HB2 LYS A 10 9.417 -8.821 -13.432 1.00 33.13 H new ATOM 0 HB3 LYS A 10 7.972 -8.206 -12.656 1.00 33.13 H new ATOM 0 HG2 LYS A 10 9.206 -7.600 -10.889 1.00 2.21 H new ATOM 0 HG3 LYS A 10 9.547 -9.288 -10.566 1.00 2.21 H new ATOM 0 HD2 LYS A 10 11.158 -8.065 -12.753 1.00 35.12 H new ATOM 0 HD3 LYS A 10 11.456 -7.415 -11.153 1.00 35.12 H new ATOM 0 HE2 LYS A 10 12.707 -9.214 -10.647 1.00 31.21 H new ATOM 0 HE3 LYS A 10 11.311 -10.251 -10.861 1.00 31.21 H new ATOM 0 HZ1 LYS A 10 13.442 -10.564 -12.307 1.00 65.22 H new ATOM 0 HZ2 LYS A 10 11.903 -10.785 -12.991 1.00 65.22 H new ATOM 0 HZ3 LYS A 10 12.751 -9.338 -13.258 1.00 65.22 H new ATOM 173 N GLU A 11 9.242 -11.704 -10.733 1.00 13.23 N ATOM 174 CA GLU A 11 10.220 -12.625 -10.166 1.00 72.14 C ATOM 175 C GLU A 11 10.056 -14.023 -10.756 1.00 51.15 C ATOM 176 O GLU A 11 11.004 -14.808 -10.796 1.00 13.45 O ATOM 177 CB GLU A 11 10.078 -12.682 -8.644 1.00 32.40 C ATOM 178 CG GLU A 11 11.381 -12.981 -7.922 1.00 32.51 C ATOM 179 CD GLU A 11 11.365 -14.327 -7.223 1.00 60.11 C ATOM 180 OE1 GLU A 11 12.344 -15.087 -7.379 1.00 74.43 O ATOM 181 OE2 GLU A 11 10.375 -14.620 -6.521 1.00 20.11 O ATOM 0 H GLU A 11 8.510 -11.415 -10.085 1.00 13.23 H new ATOM 0 HA GLU A 11 11.215 -12.258 -10.417 1.00 72.14 H new ATOM 0 HB2 GLU A 11 9.686 -11.729 -8.288 1.00 32.40 H new ATOM 0 HB3 GLU A 11 9.345 -13.446 -8.384 1.00 32.40 H new ATOM 0 HG2 GLU A 11 12.203 -12.957 -8.638 1.00 32.51 H new ATOM 0 HG3 GLU A 11 11.574 -12.197 -7.189 1.00 32.51 H new ATOM 188 N VAL A 12 8.846 -14.327 -11.214 1.00 73.44 N ATOM 189 CA VAL A 12 8.556 -15.629 -11.803 1.00 23.50 C ATOM 190 C VAL A 12 8.281 -15.508 -13.298 1.00 30.15 C ATOM 191 O VAL A 12 8.659 -16.379 -14.082 1.00 73.04 O ATOM 192 CB VAL A 12 7.347 -16.297 -11.122 1.00 12.01 C ATOM 193 CG1 VAL A 12 7.751 -16.897 -9.784 1.00 63.41 C ATOM 194 CG2 VAL A 12 6.215 -15.296 -10.946 1.00 3.41 C ATOM 0 H VAL A 12 8.050 -13.689 -11.189 1.00 73.44 H new ATOM 0 HA VAL A 12 9.439 -16.249 -11.648 1.00 23.50 H new ATOM 0 HB VAL A 12 6.992 -17.104 -11.763 1.00 12.01 H new ATOM 0 HG11 VAL A 12 6.884 -17.364 -9.318 1.00 63.41 H new ATOM 0 HG12 VAL A 12 8.527 -17.647 -9.941 1.00 63.41 H new ATOM 0 HG13 VAL A 12 8.133 -16.111 -9.133 1.00 63.41 H new ATOM 0 HG21 VAL A 12 5.369 -15.785 -10.463 1.00 3.41 H new ATOM 0 HG22 VAL A 12 6.556 -14.466 -10.327 1.00 3.41 H new ATOM 0 HG23 VAL A 12 5.908 -14.919 -11.921 1.00 3.41 H new ATOM 204 N LEU A 13 7.621 -14.422 -13.685 1.00 61.44 N ATOM 205 CA LEU A 13 7.295 -14.185 -15.087 1.00 71.55 C ATOM 206 C LEU A 13 8.531 -14.341 -15.968 1.00 12.42 C ATOM 207 O LEU A 13 9.662 -14.274 -15.486 1.00 44.03 O ATOM 208 CB LEU A 13 6.701 -12.787 -15.264 1.00 42.21 C ATOM 209 CG LEU A 13 5.176 -12.692 -15.200 1.00 4.13 C ATOM 210 CD1 LEU A 13 4.670 -13.151 -13.841 1.00 72.44 C ATOM 211 CD2 LEU A 13 4.718 -11.270 -15.489 1.00 11.01 C ATOM 0 H LEU A 13 7.301 -13.692 -13.048 1.00 61.44 H new ATOM 0 HA LEU A 13 6.558 -14.927 -15.393 1.00 71.55 H new ATOM 0 HB2 LEU A 13 7.118 -12.137 -14.495 1.00 42.21 H new ATOM 0 HB3 LEU A 13 7.029 -12.394 -16.226 1.00 42.21 H new ATOM 0 HG LEU A 13 4.757 -13.349 -15.962 1.00 4.13 H new ATOM 0 HD11 LEU A 13 3.583 -13.077 -13.813 1.00 72.44 H new ATOM 0 HD12 LEU A 13 4.967 -14.186 -13.673 1.00 72.44 H new ATOM 0 HD13 LEU A 13 5.097 -12.520 -13.062 1.00 72.44 H new ATOM 0 HD21 LEU A 13 3.630 -11.221 -15.439 1.00 11.01 H new ATOM 0 HD22 LEU A 13 5.146 -10.593 -14.750 1.00 11.01 H new ATOM 0 HD23 LEU A 13 5.049 -10.976 -16.485 1.00 11.01 H new ATOM 223 N THR A 14 8.307 -14.546 -17.262 1.00 43.12 N ATOM 224 CA THR A 14 9.402 -14.709 -18.210 1.00 70.24 C ATOM 225 C THR A 14 10.200 -13.419 -18.357 1.00 12.54 C ATOM 226 O THR A 14 9.743 -12.334 -17.996 1.00 52.43 O ATOM 227 CB THR A 14 8.885 -15.140 -19.596 1.00 43.31 C ATOM 228 OG1 THR A 14 7.525 -14.724 -19.763 1.00 21.54 O ATOM 229 CG2 THR A 14 8.985 -16.648 -19.766 1.00 72.20 C ATOM 0 H THR A 14 7.377 -14.603 -17.677 1.00 43.12 H new ATOM 0 HA THR A 14 10.050 -15.490 -17.812 1.00 70.24 H new ATOM 0 HB THR A 14 9.505 -14.663 -20.355 1.00 43.31 H new ATOM 0 HG1 THR A 14 7.106 -15.252 -20.474 1.00 21.54 H new ATOM 0 HG21 THR A 14 8.614 -16.928 -20.752 1.00 72.20 H new ATOM 0 HG22 THR A 14 10.026 -16.957 -19.668 1.00 72.20 H new ATOM 0 HG23 THR A 14 8.387 -17.141 -19.000 1.00 72.20 H new ATOM 237 N PRO A 15 11.421 -13.535 -18.898 1.00 63.25 N ATOM 238 CA PRO A 15 12.308 -12.387 -19.106 1.00 2.41 C ATOM 239 C PRO A 15 11.803 -11.455 -20.203 1.00 25.14 C ATOM 240 O PRO A 15 12.064 -10.252 -20.176 1.00 43.14 O ATOM 241 CB PRO A 15 13.633 -13.032 -19.520 1.00 41.22 C ATOM 242 CG PRO A 15 13.247 -14.345 -20.109 1.00 42.44 C ATOM 243 CD PRO A 15 12.030 -14.797 -19.351 1.00 23.22 C ATOM 0 HA PRO A 15 12.382 -11.763 -18.215 1.00 2.41 H new ATOM 0 HB2 PRO A 15 14.165 -12.414 -20.244 1.00 41.22 H new ATOM 0 HB3 PRO A 15 14.295 -13.161 -18.664 1.00 41.22 H new ATOM 0 HG2 PRO A 15 13.030 -14.247 -21.173 1.00 42.44 H new ATOM 0 HG3 PRO A 15 14.057 -15.068 -20.014 1.00 42.44 H new ATOM 0 HD2 PRO A 15 11.350 -15.366 -19.985 1.00 23.22 H new ATOM 0 HD3 PRO A 15 12.295 -15.439 -18.511 1.00 23.22 H new ATOM 251 N ILE A 16 11.080 -12.018 -21.164 1.00 62.34 N ATOM 252 CA ILE A 16 10.538 -11.237 -22.269 1.00 10.11 C ATOM 253 C ILE A 16 9.269 -10.502 -21.851 1.00 74.24 C ATOM 254 O ILE A 16 9.014 -9.383 -22.294 1.00 42.32 O ATOM 255 CB ILE A 16 10.226 -12.126 -23.487 1.00 40.44 C ATOM 256 CG1 ILE A 16 11.496 -12.372 -24.305 1.00 32.33 C ATOM 257 CG2 ILE A 16 9.151 -11.483 -24.350 1.00 54.34 C ATOM 258 CD1 ILE A 16 11.610 -13.786 -24.831 1.00 44.44 C ATOM 0 H ILE A 16 10.856 -13.012 -21.200 1.00 62.34 H new ATOM 0 HA ILE A 16 11.301 -10.510 -22.547 1.00 10.11 H new ATOM 0 HB ILE A 16 9.853 -13.087 -23.131 1.00 40.44 H new ATOM 0 HG12 ILE A 16 11.518 -11.677 -25.145 1.00 32.33 H new ATOM 0 HG13 ILE A 16 12.366 -12.152 -23.686 1.00 32.33 H new ATOM 0 HG21 ILE A 16 8.941 -12.123 -25.207 1.00 54.34 H new ATOM 0 HG22 ILE A 16 8.242 -11.354 -23.763 1.00 54.34 H new ATOM 0 HG23 ILE A 16 9.498 -10.511 -24.700 1.00 54.34 H new ATOM 0 HD11 ILE A 16 12.533 -13.889 -25.401 1.00 44.44 H new ATOM 0 HD12 ILE A 16 11.620 -14.485 -23.995 1.00 44.44 H new ATOM 0 HD13 ILE A 16 10.759 -14.004 -25.476 1.00 44.44 H new ATOM 270 N GLU A 17 8.477 -11.140 -20.995 1.00 53.10 N ATOM 271 CA GLU A 17 7.234 -10.545 -20.517 1.00 31.51 C ATOM 272 C GLU A 17 7.508 -9.522 -19.419 1.00 54.40 C ATOM 273 O GLU A 17 6.813 -8.511 -19.310 1.00 75.13 O ATOM 274 CB GLU A 17 6.292 -11.631 -19.993 1.00 74.44 C ATOM 275 CG GLU A 17 5.601 -12.420 -21.093 1.00 63.34 C ATOM 276 CD GLU A 17 4.126 -12.636 -20.818 1.00 72.42 C ATOM 277 OE1 GLU A 17 3.671 -13.797 -20.902 1.00 41.45 O ATOM 278 OE2 GLU A 17 3.426 -11.646 -20.519 1.00 62.42 O ATOM 0 H GLU A 17 8.673 -12.067 -20.619 1.00 53.10 H new ATOM 0 HA GLU A 17 6.759 -10.035 -21.355 1.00 31.51 H new ATOM 0 HB2 GLU A 17 6.858 -12.319 -19.365 1.00 74.44 H new ATOM 0 HB3 GLU A 17 5.535 -11.169 -19.359 1.00 74.44 H new ATOM 0 HG2 GLU A 17 5.717 -11.893 -22.040 1.00 63.34 H new ATOM 0 HG3 GLU A 17 6.091 -13.387 -21.204 1.00 63.34 H new ATOM 285 N TYR A 18 8.524 -9.791 -18.607 1.00 40.14 N ATOM 286 CA TYR A 18 8.888 -8.896 -17.516 1.00 4.42 C ATOM 287 C TYR A 18 9.245 -7.509 -18.044 1.00 75.30 C ATOM 288 O TYR A 18 8.958 -6.498 -17.405 1.00 11.22 O ATOM 289 CB TYR A 18 10.066 -9.471 -16.728 1.00 22.33 C ATOM 290 CG TYR A 18 11.020 -8.419 -16.208 1.00 55.14 C ATOM 291 CD1 TYR A 18 10.607 -7.484 -15.267 1.00 10.20 C ATOM 292 CD2 TYR A 18 12.332 -8.359 -16.660 1.00 2.25 C ATOM 293 CE1 TYR A 18 11.474 -6.520 -14.790 1.00 42.10 C ATOM 294 CE2 TYR A 18 13.207 -7.399 -16.187 1.00 74.51 C ATOM 295 CZ TYR A 18 12.773 -6.482 -15.253 1.00 30.23 C ATOM 296 OH TYR A 18 13.641 -5.524 -14.781 1.00 34.13 O ATOM 0 H TYR A 18 9.110 -10.622 -18.684 1.00 40.14 H new ATOM 0 HA TYR A 18 8.027 -8.803 -16.854 1.00 4.42 H new ATOM 0 HB2 TYR A 18 9.682 -10.048 -15.887 1.00 22.33 H new ATOM 0 HB3 TYR A 18 10.615 -10.164 -17.366 1.00 22.33 H new ATOM 0 HD1 TYR A 18 9.591 -7.511 -14.902 1.00 10.20 H new ATOM 0 HD2 TYR A 18 12.674 -9.074 -17.393 1.00 2.25 H new ATOM 0 HE1 TYR A 18 11.137 -5.800 -14.059 1.00 42.10 H new ATOM 0 HE2 TYR A 18 14.225 -7.367 -16.547 1.00 74.51 H new ATOM 0 HH TYR A 18 14.262 -5.266 -15.494 1.00 34.13 H new ATOM 306 N GLU A 19 9.871 -7.473 -19.216 1.00 51.30 N ATOM 307 CA GLU A 19 10.267 -6.211 -19.831 1.00 14.02 C ATOM 308 C GLU A 19 9.081 -5.254 -19.920 1.00 43.01 C ATOM 309 O GLU A 19 9.235 -4.042 -19.767 1.00 52.33 O ATOM 310 CB GLU A 19 10.844 -6.457 -21.226 1.00 51.03 C ATOM 311 CG GLU A 19 12.362 -6.404 -21.275 1.00 54.11 C ATOM 312 CD GLU A 19 12.927 -7.038 -22.531 1.00 24.31 C ATOM 313 OE1 GLU A 19 12.733 -6.465 -23.624 1.00 32.45 O ATOM 314 OE2 GLU A 19 13.564 -8.107 -22.421 1.00 50.24 O ATOM 0 H GLU A 19 10.115 -8.302 -19.758 1.00 51.30 H new ATOM 0 HA GLU A 19 11.034 -5.755 -19.204 1.00 14.02 H new ATOM 0 HB2 GLU A 19 10.511 -7.432 -21.581 1.00 51.03 H new ATOM 0 HB3 GLU A 19 10.441 -5.713 -21.913 1.00 51.03 H new ATOM 0 HG2 GLU A 19 12.688 -5.365 -21.219 1.00 54.11 H new ATOM 0 HG3 GLU A 19 12.768 -6.913 -20.401 1.00 54.11 H new ATOM 321 N HIS A 20 7.899 -5.808 -20.169 1.00 52.44 N ATOM 322 CA HIS A 20 6.686 -5.004 -20.279 1.00 64.14 C ATOM 323 C HIS A 20 6.035 -4.814 -18.913 1.00 52.10 C ATOM 324 O HIS A 20 5.350 -3.819 -18.674 1.00 3.22 O ATOM 325 CB HIS A 20 5.698 -5.663 -21.241 1.00 72.45 C ATOM 326 CG HIS A 20 5.929 -5.304 -22.677 1.00 13.10 C ATOM 327 ND1 HIS A 20 5.744 -4.031 -23.173 1.00 3.40 N ATOM 328 CD2 HIS A 20 6.333 -6.059 -23.725 1.00 30.42 C ATOM 329 CE1 HIS A 20 6.023 -4.019 -24.464 1.00 45.31 C ATOM 330 NE2 HIS A 20 6.384 -5.237 -24.824 1.00 32.52 N ATOM 0 H HIS A 20 7.755 -6.809 -20.298 1.00 52.44 H new ATOM 0 HA HIS A 20 6.963 -4.025 -20.669 1.00 64.14 H new ATOM 0 HB2 HIS A 20 5.763 -6.745 -21.131 1.00 72.45 H new ATOM 0 HB3 HIS A 20 4.685 -5.375 -20.962 1.00 72.45 H new ATOM 0 HD2 HIS A 20 6.571 -7.112 -23.701 1.00 30.42 H new ATOM 0 HE1 HIS A 20 5.966 -3.159 -25.115 1.00 45.31 H new ATOM 0 HE2 HIS A 20 6.656 -5.521 -25.765 1.00 32.52 H new ATOM 338 N TYR A 21 6.252 -5.774 -18.021 1.00 14.10 N ATOM 339 CA TYR A 21 5.683 -5.714 -16.680 1.00 11.32 C ATOM 340 C TYR A 21 5.989 -4.374 -16.018 1.00 1.31 C ATOM 341 O TYR A 21 5.187 -3.854 -15.242 1.00 5.43 O ATOM 342 CB TYR A 21 6.227 -6.856 -15.820 1.00 44.14 C ATOM 343 CG TYR A 21 6.346 -6.507 -14.354 1.00 41.00 C ATOM 344 CD1 TYR A 21 5.286 -6.719 -13.481 1.00 54.15 C ATOM 345 CD2 TYR A 21 7.518 -5.965 -13.841 1.00 52.52 C ATOM 346 CE1 TYR A 21 5.389 -6.401 -12.141 1.00 60.00 C ATOM 347 CE2 TYR A 21 7.631 -5.645 -12.502 1.00 33.10 C ATOM 348 CZ TYR A 21 6.564 -5.865 -11.656 1.00 53.10 C ATOM 349 OH TYR A 21 6.672 -5.547 -10.322 1.00 13.44 O ATOM 0 H TYR A 21 6.818 -6.603 -18.202 1.00 14.10 H new ATOM 0 HA TYR A 21 4.601 -5.818 -16.767 1.00 11.32 H new ATOM 0 HB2 TYR A 21 5.574 -7.722 -15.927 1.00 44.14 H new ATOM 0 HB3 TYR A 21 7.208 -7.147 -16.196 1.00 44.14 H new ATOM 0 HD1 TYR A 21 4.365 -7.140 -13.857 1.00 54.15 H new ATOM 0 HD2 TYR A 21 8.355 -5.791 -14.501 1.00 52.52 H new ATOM 0 HE1 TYR A 21 4.555 -6.571 -11.477 1.00 60.00 H new ATOM 0 HE2 TYR A 21 8.550 -5.225 -12.120 1.00 33.10 H new ATOM 0 HH TYR A 21 6.731 -4.574 -10.221 1.00 13.44 H new ATOM 359 N VAL A 22 7.156 -3.819 -16.331 1.00 71.24 N ATOM 360 CA VAL A 22 7.569 -2.539 -15.770 1.00 4.24 C ATOM 361 C VAL A 22 7.133 -1.381 -16.660 1.00 71.24 C ATOM 362 O VAL A 22 7.028 -0.241 -16.209 1.00 1.42 O ATOM 363 CB VAL A 22 9.096 -2.477 -15.578 1.00 23.14 C ATOM 364 CG1 VAL A 22 9.527 -1.077 -15.166 1.00 33.53 C ATOM 365 CG2 VAL A 22 9.546 -3.506 -14.551 1.00 12.31 C ATOM 0 H VAL A 22 7.832 -4.237 -16.971 1.00 71.24 H new ATOM 0 HA VAL A 22 7.083 -2.449 -14.798 1.00 4.24 H new ATOM 0 HB VAL A 22 9.574 -2.713 -16.529 1.00 23.14 H new ATOM 0 HG11 VAL A 22 10.609 -1.053 -15.035 1.00 33.53 H new ATOM 0 HG12 VAL A 22 9.239 -0.365 -15.940 1.00 33.53 H new ATOM 0 HG13 VAL A 22 9.042 -0.808 -14.228 1.00 33.53 H new ATOM 0 HG21 VAL A 22 10.627 -3.448 -14.428 1.00 12.31 H new ATOM 0 HG22 VAL A 22 9.061 -3.303 -13.596 1.00 12.31 H new ATOM 0 HG23 VAL A 22 9.273 -4.504 -14.892 1.00 12.31 H new ATOM 375 N LYS A 23 6.879 -1.682 -17.929 1.00 53.24 N ATOM 376 CA LYS A 23 6.451 -0.667 -18.886 1.00 23.44 C ATOM 377 C LYS A 23 5.124 -0.046 -18.463 1.00 0.12 C ATOM 378 O LYS A 23 4.923 1.162 -18.595 1.00 35.23 O ATOM 379 CB LYS A 23 6.319 -1.278 -20.283 1.00 14.33 C ATOM 380 CG LYS A 23 7.652 -1.563 -20.951 1.00 44.31 C ATOM 381 CD LYS A 23 8.266 -0.300 -21.533 1.00 32.12 C ATOM 382 CE LYS A 23 9.067 -0.598 -22.791 1.00 23.14 C ATOM 383 NZ LYS A 23 8.513 0.104 -23.981 1.00 50.10 N ATOM 0 H LYS A 23 6.962 -2.621 -18.319 1.00 53.24 H new ATOM 0 HA LYS A 23 7.207 0.117 -18.909 1.00 23.44 H new ATOM 0 HB2 LYS A 23 5.752 -2.206 -20.212 1.00 14.33 H new ATOM 0 HB3 LYS A 23 5.744 -0.600 -20.914 1.00 14.33 H new ATOM 0 HG2 LYS A 23 8.337 -2.001 -20.225 1.00 44.31 H new ATOM 0 HG3 LYS A 23 7.513 -2.299 -21.743 1.00 44.31 H new ATOM 0 HD2 LYS A 23 7.477 0.416 -21.764 1.00 32.12 H new ATOM 0 HD3 LYS A 23 8.913 0.167 -20.790 1.00 32.12 H new ATOM 0 HE2 LYS A 23 10.104 -0.296 -22.641 1.00 23.14 H new ATOM 0 HE3 LYS A 23 9.071 -1.673 -22.973 1.00 23.14 H new ATOM 0 HZ1 LYS A 23 9.087 -0.125 -24.818 1.00 50.10 H new ATOM 0 HZ2 LYS A 23 7.532 -0.203 -24.140 1.00 50.10 H new ATOM 0 HZ3 LYS A 23 8.533 1.131 -23.818 1.00 50.10 H new ATOM 397 N HIS A 24 4.222 -0.878 -17.953 1.00 32.34 N ATOM 398 CA HIS A 24 2.914 -0.409 -17.508 1.00 61.32 C ATOM 399 C HIS A 24 3.023 0.317 -16.171 1.00 42.51 C ATOM 400 O HIS A 24 2.306 1.287 -15.919 1.00 60.32 O ATOM 401 CB HIS A 24 1.942 -1.583 -17.386 1.00 24.42 C ATOM 402 CG HIS A 24 0.958 -1.432 -16.267 1.00 61.31 C ATOM 403 ND1 HIS A 24 0.090 -0.365 -16.167 1.00 63.42 N ATOM 404 CD2 HIS A 24 0.706 -2.222 -15.197 1.00 50.10 C ATOM 405 CE1 HIS A 24 -0.652 -0.504 -15.083 1.00 61.42 C ATOM 406 NE2 HIS A 24 -0.298 -1.623 -14.477 1.00 34.31 N ATOM 0 H HIS A 24 4.372 -1.880 -17.837 1.00 32.34 H new ATOM 0 HA HIS A 24 2.535 0.291 -18.252 1.00 61.32 H new ATOM 0 HB2 HIS A 24 1.399 -1.693 -18.324 1.00 24.42 H new ATOM 0 HB3 HIS A 24 2.511 -2.501 -17.237 1.00 24.42 H new ATOM 0 HD2 HIS A 24 1.202 -3.150 -14.955 1.00 50.10 H new ATOM 0 HE1 HIS A 24 -1.418 0.181 -14.749 1.00 61.42 H new ATOM 0 HE2 HIS A 24 -0.705 -1.984 -13.614 1.00 34.31 H new ATOM 414 N LEU A 25 3.924 -0.157 -15.317 1.00 54.23 N ATOM 415 CA LEU A 25 4.126 0.447 -14.005 1.00 43.41 C ATOM 416 C LEU A 25 4.337 1.953 -14.126 1.00 3.34 C ATOM 417 O LEU A 25 3.768 2.734 -13.362 1.00 72.44 O ATOM 418 CB LEU A 25 5.327 -0.193 -13.307 1.00 22.11 C ATOM 419 CG LEU A 25 5.027 -1.421 -12.447 1.00 21.13 C ATOM 420 CD1 LEU A 25 3.811 -2.162 -12.980 1.00 60.21 C ATOM 421 CD2 LEU A 25 6.236 -2.344 -12.395 1.00 31.05 C ATOM 0 H LEU A 25 4.526 -0.958 -15.510 1.00 54.23 H new ATOM 0 HA LEU A 25 3.231 0.271 -13.409 1.00 43.41 H new ATOM 0 HB2 LEU A 25 6.055 -0.476 -14.067 1.00 22.11 H new ATOM 0 HB3 LEU A 25 5.800 0.560 -12.677 1.00 22.11 H new ATOM 0 HG LEU A 25 4.807 -1.086 -11.433 1.00 21.13 H new ATOM 0 HD11 LEU A 25 3.613 -3.033 -12.355 1.00 60.21 H new ATOM 0 HD12 LEU A 25 2.945 -1.500 -12.964 1.00 60.21 H new ATOM 0 HD13 LEU A 25 4.002 -2.485 -14.003 1.00 60.21 H new ATOM 0 HD21 LEU A 25 6.004 -3.213 -11.779 1.00 31.05 H new ATOM 0 HD22 LEU A 25 6.487 -2.672 -13.404 1.00 31.05 H new ATOM 0 HD23 LEU A 25 7.083 -1.810 -11.965 1.00 31.05 H new ATOM 433 N PHE A 26 5.158 2.355 -15.091 1.00 13.13 N ATOM 434 CA PHE A 26 5.443 3.768 -15.312 1.00 61.15 C ATOM 435 C PHE A 26 4.155 4.586 -15.334 1.00 62.03 C ATOM 436 O PHE A 26 4.144 5.757 -14.954 1.00 64.11 O ATOM 437 CB PHE A 26 6.203 3.956 -16.627 1.00 54.33 C ATOM 438 CG PHE A 26 7.562 3.318 -16.631 1.00 42.00 C ATOM 439 CD1 PHE A 26 7.833 2.239 -17.457 1.00 3.02 C ATOM 440 CD2 PHE A 26 8.569 3.797 -15.808 1.00 70.31 C ATOM 441 CE1 PHE A 26 9.084 1.650 -17.463 1.00 35.51 C ATOM 442 CE2 PHE A 26 9.821 3.212 -15.810 1.00 61.43 C ATOM 443 CZ PHE A 26 10.078 2.136 -16.638 1.00 23.03 C ATOM 0 H PHE A 26 5.637 1.723 -15.732 1.00 13.13 H new ATOM 0 HA PHE A 26 6.063 4.122 -14.488 1.00 61.15 H new ATOM 0 HB2 PHE A 26 5.612 3.538 -17.442 1.00 54.33 H new ATOM 0 HB3 PHE A 26 6.311 5.022 -16.826 1.00 54.33 H new ATOM 0 HD1 PHE A 26 7.058 1.854 -18.103 1.00 3.02 H new ATOM 0 HD2 PHE A 26 8.373 4.637 -15.158 1.00 70.31 H new ATOM 0 HE1 PHE A 26 9.283 0.810 -18.113 1.00 35.51 H new ATOM 0 HE2 PHE A 26 10.598 3.595 -15.165 1.00 61.43 H new ATOM 0 HZ PHE A 26 11.055 1.676 -16.640 1.00 23.03 H new ATOM 453 N ASP A 27 3.072 3.961 -15.782 1.00 60.13 N ATOM 454 CA ASP A 27 1.778 4.630 -15.854 1.00 20.51 C ATOM 455 C ASP A 27 1.449 5.319 -14.534 1.00 0.33 C ATOM 456 O ASP A 27 1.097 6.499 -14.510 1.00 11.05 O ATOM 457 CB ASP A 27 0.680 3.625 -16.206 1.00 52.03 C ATOM 458 CG ASP A 27 -0.654 4.295 -16.471 1.00 34.15 C ATOM 459 OD1 ASP A 27 -1.484 4.354 -15.539 1.00 21.14 O ATOM 460 OD2 ASP A 27 -0.869 4.761 -17.609 1.00 23.21 O ATOM 0 H ASP A 27 3.064 2.992 -16.101 1.00 60.13 H new ATOM 0 HA ASP A 27 1.831 5.388 -16.636 1.00 20.51 H new ATOM 0 HB2 ASP A 27 0.980 3.057 -17.087 1.00 52.03 H new ATOM 0 HB3 ASP A 27 0.569 2.911 -15.390 1.00 52.03 H new ATOM 465 N ILE A 28 1.565 4.576 -13.439 1.00 22.14 N ATOM 466 CA ILE A 28 1.280 5.116 -12.115 1.00 41.32 C ATOM 467 C ILE A 28 2.564 5.512 -11.394 1.00 65.35 C ATOM 468 O ILE A 28 2.568 6.418 -10.562 1.00 70.32 O ATOM 469 CB ILE A 28 0.509 4.104 -11.248 1.00 31.11 C ATOM 470 CG1 ILE A 28 1.444 2.989 -10.773 1.00 53.52 C ATOM 471 CG2 ILE A 28 -0.663 3.524 -12.026 1.00 1.20 C ATOM 472 CD1 ILE A 28 0.737 1.895 -10.005 1.00 24.34 C ATOM 0 H ILE A 28 1.854 3.598 -13.442 1.00 22.14 H new ATOM 0 HA ILE A 28 0.661 6.001 -12.262 1.00 41.32 H new ATOM 0 HB ILE A 28 0.118 4.622 -10.372 1.00 31.11 H new ATOM 0 HG12 ILE A 28 1.943 2.551 -11.638 1.00 53.52 H new ATOM 0 HG13 ILE A 28 2.221 3.421 -10.142 1.00 53.52 H new ATOM 0 HG21 ILE A 28 -1.198 2.810 -11.400 1.00 1.20 H new ATOM 0 HG22 ILE A 28 -1.339 4.328 -12.319 1.00 1.20 H new ATOM 0 HG23 ILE A 28 -0.293 3.018 -12.918 1.00 1.20 H new ATOM 0 HD11 ILE A 28 1.460 1.139 -9.700 1.00 24.34 H new ATOM 0 HD12 ILE A 28 0.261 2.320 -9.121 1.00 24.34 H new ATOM 0 HD13 ILE A 28 -0.021 1.436 -10.640 1.00 24.34 H new ATOM 484 N GLY A 29 3.656 4.826 -11.722 1.00 13.11 N ATOM 485 CA GLY A 29 4.932 5.121 -11.098 1.00 43.31 C ATOM 486 C GLY A 29 5.281 4.139 -9.998 1.00 33.24 C ATOM 487 O GLY A 29 6.037 4.465 -9.083 1.00 71.42 O ATOM 0 H GLY A 29 3.679 4.072 -12.408 1.00 13.11 H new ATOM 0 HA2 GLY A 29 5.715 5.106 -11.856 1.00 43.31 H new ATOM 0 HA3 GLY A 29 4.907 6.130 -10.686 1.00 43.31 H new ATOM 491 N GLU A 30 4.727 2.934 -10.085 1.00 35.41 N ATOM 492 CA GLU A 30 4.982 1.902 -9.086 1.00 52.04 C ATOM 493 C GLU A 30 6.480 1.669 -8.916 1.00 62.40 C ATOM 494 O GLU A 30 7.046 1.947 -7.858 1.00 40.45 O ATOM 495 CB GLU A 30 4.293 0.595 -9.484 1.00 32.24 C ATOM 496 CG GLU A 30 3.379 0.036 -8.406 1.00 5.15 C ATOM 497 CD GLU A 30 4.143 -0.671 -7.303 1.00 22.30 C ATOM 498 OE1 GLU A 30 3.643 -1.700 -6.802 1.00 63.51 O ATOM 499 OE2 GLU A 30 5.240 -0.196 -6.941 1.00 33.31 O ATOM 0 H GLU A 30 4.099 2.648 -10.836 1.00 35.41 H new ATOM 0 HA GLU A 30 4.575 2.244 -8.135 1.00 52.04 H new ATOM 0 HB2 GLU A 30 3.712 0.762 -10.391 1.00 32.24 H new ATOM 0 HB3 GLU A 30 5.053 -0.148 -9.725 1.00 32.24 H new ATOM 0 HG2 GLU A 30 2.793 0.848 -7.975 1.00 5.15 H new ATOM 0 HG3 GLU A 30 2.673 -0.661 -8.858 1.00 5.15 H new ATOM 506 N ILE A 31 7.116 1.155 -9.964 1.00 12.22 N ATOM 507 CA ILE A 31 8.548 0.885 -9.931 1.00 33.33 C ATOM 508 C ILE A 31 9.308 1.838 -10.846 1.00 65.34 C ATOM 509 O ILE A 31 8.834 2.190 -11.927 1.00 44.00 O ATOM 510 CB ILE A 31 8.856 -0.565 -10.347 1.00 65.53 C ATOM 511 CG1 ILE A 31 8.506 -1.531 -9.213 1.00 2.41 C ATOM 512 CG2 ILE A 31 10.321 -0.705 -10.735 1.00 50.32 C ATOM 513 CD1 ILE A 31 7.038 -1.891 -9.158 1.00 62.32 C ATOM 0 H ILE A 31 6.662 0.917 -10.846 1.00 12.22 H new ATOM 0 HA ILE A 31 8.875 1.036 -8.902 1.00 33.33 H new ATOM 0 HB ILE A 31 8.244 -0.815 -11.214 1.00 65.53 H new ATOM 0 HG12 ILE A 31 9.091 -2.443 -9.330 1.00 2.41 H new ATOM 0 HG13 ILE A 31 8.798 -1.084 -8.263 1.00 2.41 H new ATOM 0 HG21 ILE A 31 10.523 -1.736 -11.027 1.00 50.32 H new ATOM 0 HG22 ILE A 31 10.541 -0.041 -11.571 1.00 50.32 H new ATOM 0 HG23 ILE A 31 10.950 -0.438 -9.885 1.00 50.32 H new ATOM 0 HD11 ILE A 31 6.863 -2.579 -8.331 1.00 62.32 H new ATOM 0 HD12 ILE A 31 6.447 -0.987 -9.010 1.00 62.32 H new ATOM 0 HD13 ILE A 31 6.745 -2.367 -10.094 1.00 62.32 H new ATOM 525 N THR A 32 10.493 2.251 -10.408 1.00 4.51 N ATOM 526 CA THR A 32 11.321 3.163 -11.187 1.00 42.15 C ATOM 527 C THR A 32 11.961 2.448 -12.372 1.00 54.23 C ATOM 528 O THR A 32 12.158 1.233 -12.345 1.00 2.30 O ATOM 529 CB THR A 32 12.430 3.793 -10.324 1.00 13.54 C ATOM 530 OG1 THR A 32 12.817 2.886 -9.285 1.00 42.55 O ATOM 531 CG2 THR A 32 11.959 5.103 -9.710 1.00 14.31 C ATOM 0 H THR A 32 10.901 1.968 -9.517 1.00 4.51 H new ATOM 0 HA THR A 32 10.663 3.952 -11.553 1.00 42.15 H new ATOM 0 HB THR A 32 13.287 3.998 -10.966 1.00 13.54 H new ATOM 0 HG1 THR A 32 13.524 3.293 -8.742 1.00 42.55 H new ATOM 0 HG21 THR A 32 12.759 5.530 -9.105 1.00 14.31 H new ATOM 0 HG22 THR A 32 11.692 5.801 -10.503 1.00 14.31 H new ATOM 0 HG23 THR A 32 11.088 4.918 -9.082 1.00 14.31 H new ATOM 539 N LYS A 33 12.283 3.209 -13.413 1.00 4.35 N ATOM 540 CA LYS A 33 12.903 2.649 -14.608 1.00 0.42 C ATOM 541 C LYS A 33 14.183 1.899 -14.256 1.00 64.21 C ATOM 542 O LYS A 33 14.523 0.902 -14.892 1.00 61.22 O ATOM 543 CB LYS A 33 13.210 3.759 -15.615 1.00 44.44 C ATOM 544 CG LYS A 33 14.142 3.325 -16.733 1.00 44.04 C ATOM 545 CD LYS A 33 15.442 4.112 -16.714 1.00 10.15 C ATOM 546 CE LYS A 33 16.164 3.962 -15.384 1.00 24.35 C ATOM 547 NZ LYS A 33 17.441 4.728 -15.356 1.00 11.11 N ATOM 0 H LYS A 33 12.125 4.216 -13.453 1.00 4.35 H new ATOM 0 HA LYS A 33 12.202 1.945 -15.055 1.00 0.42 H new ATOM 0 HB2 LYS A 33 12.275 4.113 -16.049 1.00 44.44 H new ATOM 0 HB3 LYS A 33 13.656 4.603 -15.088 1.00 44.44 H new ATOM 0 HG2 LYS A 33 14.358 2.261 -16.635 1.00 44.04 H new ATOM 0 HG3 LYS A 33 13.647 3.462 -17.694 1.00 44.04 H new ATOM 0 HD2 LYS A 33 16.089 3.768 -17.521 1.00 10.15 H new ATOM 0 HD3 LYS A 33 15.234 5.166 -16.899 1.00 10.15 H new ATOM 0 HE2 LYS A 33 15.516 4.307 -14.578 1.00 24.35 H new ATOM 0 HE3 LYS A 33 16.369 2.908 -15.199 1.00 24.35 H new ATOM 0 HZ1 LYS A 33 18.063 4.340 -14.618 1.00 11.11 H new ATOM 0 HZ2 LYS A 33 17.911 4.652 -16.280 1.00 11.11 H new ATOM 0 HZ3 LYS A 33 17.242 5.728 -15.150 1.00 11.11 H new ATOM 561 N GLU A 34 14.888 2.384 -13.239 1.00 3.03 N ATOM 562 CA GLU A 34 16.131 1.757 -12.803 1.00 53.22 C ATOM 563 C GLU A 34 15.938 0.259 -12.589 1.00 62.41 C ATOM 564 O GLU A 34 16.678 -0.559 -13.139 1.00 13.23 O ATOM 565 CB GLU A 34 16.631 2.408 -11.512 1.00 31.11 C ATOM 566 CG GLU A 34 16.993 3.875 -11.670 1.00 43.03 C ATOM 567 CD GLU A 34 17.645 4.452 -10.429 1.00 12.43 C ATOM 568 OE1 GLU A 34 17.161 4.160 -9.315 1.00 52.21 O ATOM 569 OE2 GLU A 34 18.638 5.196 -10.570 1.00 52.03 O ATOM 0 H GLU A 34 14.620 3.209 -12.702 1.00 3.03 H new ATOM 0 HA GLU A 34 16.876 1.902 -13.586 1.00 53.22 H new ATOM 0 HB2 GLU A 34 15.862 2.313 -10.746 1.00 31.11 H new ATOM 0 HB3 GLU A 34 17.505 1.863 -11.155 1.00 31.11 H new ATOM 0 HG2 GLU A 34 17.669 3.989 -12.517 1.00 43.03 H new ATOM 0 HG3 GLU A 34 16.093 4.445 -11.901 1.00 43.03 H new ATOM 576 N LEU A 35 14.940 -0.095 -11.786 1.00 45.33 N ATOM 577 CA LEU A 35 14.650 -1.495 -11.498 1.00 14.11 C ATOM 578 C LEU A 35 14.530 -2.303 -12.786 1.00 40.32 C ATOM 579 O LEU A 35 15.116 -3.378 -12.914 1.00 5.25 O ATOM 580 CB LEU A 35 13.357 -1.611 -10.688 1.00 25.44 C ATOM 581 CG LEU A 35 13.490 -2.237 -9.299 1.00 22.41 C ATOM 582 CD1 LEU A 35 14.213 -1.291 -8.353 1.00 41.44 C ATOM 583 CD2 LEU A 35 12.121 -2.604 -8.746 1.00 13.42 C ATOM 0 H LEU A 35 14.318 0.568 -11.323 1.00 45.33 H new ATOM 0 HA LEU A 35 15.477 -1.899 -10.913 1.00 14.11 H new ATOM 0 HB2 LEU A 35 12.931 -0.614 -10.576 1.00 25.44 H new ATOM 0 HB3 LEU A 35 12.643 -2.200 -11.263 1.00 25.44 H new ATOM 0 HG LEU A 35 14.080 -3.149 -9.388 1.00 22.41 H new ATOM 0 HD11 LEU A 35 14.298 -1.754 -7.370 1.00 41.44 H new ATOM 0 HD12 LEU A 35 15.209 -1.079 -8.741 1.00 41.44 H new ATOM 0 HD13 LEU A 35 13.651 -0.361 -8.269 1.00 41.44 H new ATOM 0 HD21 LEU A 35 12.235 -3.048 -7.757 1.00 13.42 H new ATOM 0 HD22 LEU A 35 11.506 -1.707 -8.672 1.00 13.42 H new ATOM 0 HD23 LEU A 35 11.640 -3.320 -9.412 1.00 13.42 H new ATOM 595 N TYR A 36 13.769 -1.777 -13.739 1.00 51.14 N ATOM 596 CA TYR A 36 13.572 -2.449 -15.018 1.00 62.12 C ATOM 597 C TYR A 36 14.908 -2.868 -15.625 1.00 0.23 C ATOM 598 O TYR A 36 15.008 -3.908 -16.276 1.00 33.34 O ATOM 599 CB TYR A 36 12.823 -1.535 -15.989 1.00 10.31 C ATOM 600 CG TYR A 36 13.377 -1.561 -17.395 1.00 43.44 C ATOM 601 CD1 TYR A 36 14.054 -0.465 -17.917 1.00 1.45 C ATOM 602 CD2 TYR A 36 13.224 -2.680 -18.203 1.00 75.35 C ATOM 603 CE1 TYR A 36 14.562 -0.483 -19.201 1.00 72.43 C ATOM 604 CE2 TYR A 36 13.729 -2.708 -19.489 1.00 21.53 C ATOM 605 CZ TYR A 36 14.397 -1.608 -19.983 1.00 42.32 C ATOM 606 OH TYR A 36 14.901 -1.631 -21.263 1.00 60.35 O ATOM 0 H TYR A 36 13.278 -0.887 -13.650 1.00 51.14 H new ATOM 0 HA TYR A 36 12.977 -3.345 -14.840 1.00 62.12 H new ATOM 0 HB2 TYR A 36 11.774 -1.829 -16.016 1.00 10.31 H new ATOM 0 HB3 TYR A 36 12.858 -0.513 -15.613 1.00 10.31 H new ATOM 0 HD1 TYR A 36 14.185 0.417 -17.307 1.00 1.45 H new ATOM 0 HD2 TYR A 36 12.701 -3.544 -17.820 1.00 75.35 H new ATOM 0 HE1 TYR A 36 15.085 0.378 -19.591 1.00 72.43 H new ATOM 0 HE2 TYR A 36 13.601 -3.587 -20.104 1.00 21.53 H new ATOM 0 HH TYR A 36 14.701 -2.496 -21.678 1.00 60.35 H new ATOM 616 N ILE A 37 15.932 -2.050 -15.406 1.00 0.05 N ATOM 617 CA ILE A 37 17.262 -2.335 -15.928 1.00 64.32 C ATOM 618 C ILE A 37 18.043 -3.239 -14.980 1.00 5.30 C ATOM 619 O ILE A 37 18.559 -4.280 -15.384 1.00 20.31 O ATOM 620 CB ILE A 37 18.064 -1.042 -16.164 1.00 1.42 C ATOM 621 CG1 ILE A 37 17.482 -0.263 -17.345 1.00 51.11 C ATOM 622 CG2 ILE A 37 19.531 -1.364 -16.406 1.00 70.33 C ATOM 623 CD1 ILE A 37 16.859 1.058 -16.950 1.00 64.02 C ATOM 0 H ILE A 37 15.866 -1.184 -14.870 1.00 0.05 H new ATOM 0 HA ILE A 37 17.124 -2.845 -16.881 1.00 64.32 H new ATOM 0 HB ILE A 37 17.992 -0.420 -15.272 1.00 1.42 H new ATOM 0 HG12 ILE A 37 18.272 -0.079 -18.073 1.00 51.11 H new ATOM 0 HG13 ILE A 37 16.729 -0.877 -17.839 1.00 51.11 H new ATOM 0 HG21 ILE A 37 20.084 -0.439 -16.571 1.00 70.33 H new ATOM 0 HG22 ILE A 37 19.938 -1.880 -15.537 1.00 70.33 H new ATOM 0 HG23 ILE A 37 19.623 -2.004 -17.284 1.00 70.33 H new ATOM 0 HD11 ILE A 37 16.467 1.555 -17.837 1.00 64.02 H new ATOM 0 HD12 ILE A 37 16.047 0.881 -16.245 1.00 64.02 H new ATOM 0 HD13 ILE A 37 17.614 1.691 -16.483 1.00 64.02 H new ATOM 635 N GLU A 38 18.125 -2.832 -13.717 1.00 33.42 N ATOM 636 CA GLU A 38 18.842 -3.606 -12.711 1.00 23.43 C ATOM 637 C GLU A 38 18.377 -5.060 -12.708 1.00 41.25 C ATOM 638 O GLU A 38 19.173 -5.979 -12.908 1.00 13.30 O ATOM 639 CB GLU A 38 18.641 -2.993 -11.324 1.00 12.24 C ATOM 640 CG GLU A 38 19.280 -1.624 -11.165 1.00 43.40 C ATOM 641 CD GLU A 38 20.340 -1.597 -10.080 1.00 54.44 C ATOM 642 OE1 GLU A 38 20.010 -1.925 -8.922 1.00 32.45 O ATOM 643 OE2 GLU A 38 21.498 -1.247 -10.390 1.00 14.32 O ATOM 0 H GLU A 38 17.704 -1.971 -13.367 1.00 33.42 H new ATOM 0 HA GLU A 38 19.903 -3.582 -12.961 1.00 23.43 H new ATOM 0 HB2 GLU A 38 17.573 -2.911 -11.123 1.00 12.24 H new ATOM 0 HB3 GLU A 38 19.055 -3.667 -10.575 1.00 12.24 H new ATOM 0 HG2 GLU A 38 19.728 -1.324 -12.112 1.00 43.40 H new ATOM 0 HG3 GLU A 38 18.507 -0.892 -10.931 1.00 43.40 H new ATOM 650 N LEU A 39 17.084 -5.260 -12.481 1.00 33.20 N ATOM 651 CA LEU A 39 16.511 -6.602 -12.452 1.00 12.51 C ATOM 652 C LEU A 39 16.790 -7.341 -13.756 1.00 72.24 C ATOM 653 O LEU A 39 17.014 -8.552 -13.760 1.00 10.45 O ATOM 654 CB LEU A 39 15.003 -6.528 -12.206 1.00 72.14 C ATOM 655 CG LEU A 39 14.564 -6.450 -10.744 1.00 11.13 C ATOM 656 CD1 LEU A 39 14.792 -7.782 -10.046 1.00 5.41 C ATOM 657 CD2 LEU A 39 15.306 -5.334 -10.023 1.00 50.32 C ATOM 0 H LEU A 39 16.412 -4.511 -12.314 1.00 33.20 H new ATOM 0 HA LEU A 39 16.979 -7.153 -11.637 1.00 12.51 H new ATOM 0 HB2 LEU A 39 14.612 -5.655 -12.729 1.00 72.14 H new ATOM 0 HB3 LEU A 39 14.538 -7.404 -12.658 1.00 72.14 H new ATOM 0 HG LEU A 39 13.497 -6.227 -10.717 1.00 11.13 H new ATOM 0 HD11 LEU A 39 14.474 -7.707 -9.006 1.00 5.41 H new ATOM 0 HD12 LEU A 39 14.215 -8.559 -10.547 1.00 5.41 H new ATOM 0 HD13 LEU A 39 15.851 -8.036 -10.084 1.00 5.41 H new ATOM 0 HD21 LEU A 39 14.981 -5.293 -8.983 1.00 50.32 H new ATOM 0 HD22 LEU A 39 16.378 -5.527 -10.060 1.00 50.32 H new ATOM 0 HD23 LEU A 39 15.091 -4.382 -10.508 1.00 50.32 H new ATOM 669 N SER A 40 16.776 -6.605 -14.863 1.00 4.22 N ATOM 670 CA SER A 40 17.026 -7.191 -16.174 1.00 64.14 C ATOM 671 C SER A 40 18.395 -7.863 -16.217 1.00 45.10 C ATOM 672 O SER A 40 18.496 -9.089 -16.262 1.00 44.11 O ATOM 673 CB SER A 40 16.938 -6.118 -17.261 1.00 62.03 C ATOM 674 OG SER A 40 15.797 -6.313 -18.079 1.00 1.23 O ATOM 0 H SER A 40 16.594 -5.601 -14.878 1.00 4.22 H new ATOM 0 HA SER A 40 16.263 -7.948 -16.357 1.00 64.14 H new ATOM 0 HB2 SER A 40 16.894 -5.131 -16.800 1.00 62.03 H new ATOM 0 HB3 SER A 40 17.838 -6.143 -17.875 1.00 62.03 H new ATOM 0 HG SER A 40 15.110 -5.654 -17.845 1.00 1.23 H new ATOM 680 N SER A 41 19.447 -7.050 -16.203 1.00 22.24 N ATOM 681 CA SER A 41 20.811 -7.564 -16.244 1.00 21.45 C ATOM 682 C SER A 41 21.033 -8.418 -17.489 1.00 11.24 C ATOM 683 O SER A 41 21.708 -9.446 -17.438 1.00 31.13 O ATOM 684 CB SER A 41 21.106 -8.387 -14.988 1.00 64.31 C ATOM 685 OG SER A 41 22.501 -8.573 -14.816 1.00 53.21 O ATOM 0 H SER A 41 19.381 -6.033 -16.164 1.00 22.24 H new ATOM 0 HA SER A 41 21.492 -6.714 -16.282 1.00 21.45 H new ATOM 0 HB2 SER A 41 20.693 -7.884 -14.114 1.00 64.31 H new ATOM 0 HB3 SER A 41 20.613 -9.356 -15.060 1.00 64.31 H new ATOM 0 HG SER A 41 22.882 -8.960 -15.632 1.00 53.21 H new ATOM 691 N ASP A 42 20.460 -7.983 -18.605 1.00 74.34 N ATOM 692 CA ASP A 42 20.594 -8.706 -19.865 1.00 45.31 C ATOM 693 C ASP A 42 21.083 -7.778 -20.974 1.00 33.43 C ATOM 694 O ASP A 42 20.347 -6.905 -21.436 1.00 64.00 O ATOM 695 CB ASP A 42 19.259 -9.336 -20.262 1.00 15.12 C ATOM 696 CG ASP A 42 19.392 -10.806 -20.607 1.00 33.13 C ATOM 697 OD1 ASP A 42 19.037 -11.650 -19.757 1.00 13.11 O ATOM 698 OD2 ASP A 42 19.850 -11.113 -21.727 1.00 22.12 O ATOM 0 H ASP A 42 19.898 -7.134 -18.664 1.00 74.34 H new ATOM 0 HA ASP A 42 21.331 -9.497 -19.725 1.00 45.31 H new ATOM 0 HB2 ASP A 42 18.549 -9.221 -19.443 1.00 15.12 H new ATOM 0 HB3 ASP A 42 18.848 -8.801 -21.118 1.00 15.12 H new ATOM 703 N LEU A 43 22.327 -7.973 -21.395 1.00 64.02 N ATOM 704 CA LEU A 43 22.915 -7.154 -22.449 1.00 41.53 C ATOM 705 C LEU A 43 22.800 -5.670 -22.114 1.00 12.01 C ATOM 706 O LEU A 43 23.672 -4.875 -22.464 1.00 15.54 O ATOM 707 CB LEU A 43 22.231 -7.440 -23.787 1.00 34.31 C ATOM 708 CG LEU A 43 23.159 -7.722 -24.969 1.00 54.31 C ATOM 709 CD1 LEU A 43 23.305 -9.220 -25.188 1.00 51.52 C ATOM 710 CD2 LEU A 43 22.638 -7.045 -26.229 1.00 10.13 C ATOM 0 H LEU A 43 22.948 -8.691 -21.023 1.00 64.02 H new ATOM 0 HA LEU A 43 23.972 -7.410 -22.526 1.00 41.53 H new ATOM 0 HB2 LEU A 43 21.569 -8.297 -23.658 1.00 34.31 H new ATOM 0 HB3 LEU A 43 21.602 -6.587 -24.040 1.00 34.31 H new ATOM 0 HG LEU A 43 24.143 -7.312 -24.740 1.00 54.31 H new ATOM 0 HD11 LEU A 43 23.969 -9.401 -26.033 1.00 51.52 H new ATOM 0 HD12 LEU A 43 23.724 -9.680 -24.293 1.00 51.52 H new ATOM 0 HD13 LEU A 43 22.327 -9.654 -25.395 1.00 51.52 H new ATOM 0 HD21 LEU A 43 23.311 -7.256 -27.060 1.00 10.13 H new ATOM 0 HD22 LEU A 43 21.643 -7.425 -26.462 1.00 10.13 H new ATOM 0 HD23 LEU A 43 22.586 -5.968 -26.069 1.00 10.13 H new TER 722 LEU A 43