USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 472 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 62 HIS : no HD1:sc= -0.784 K(o=-0.52,f=-6.6!) USER MOD Set 1.2: A 64 HIS : no HE2:sc= 0.263 K(o=-0.52,f=-4.9!) USER MOD Set 2.1: A 52 THR OG1 : rot 110:sc= -0.686 USER MOD Set 2.2: A 56 LYS NZ :NH3+ -163:sc= 0.208 (180deg=0) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 144:sc= -0.146 (180deg=-0.956) USER MOD Single : A 9 ASN : amide:sc= -0.531! C(o=-0.53!,f=-12!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.208 X(o=-0.21,f=-0.014) USER MOD Single : A 16 GLN : amide:sc= -0.0403 X(o=-0.04,f=-0.35) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 113:sc= 0.00801 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc=-0.00117 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -132:sc= -0.341 (180deg=-1.48!) USER MOD Single : A 43 THR OG1 : rot 18:sc= 0.793 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc=-0.00234 X(o=-0.0023,f=0) USER MOD Single : A 57 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.0693) USER MOD Single : A 59 HIS :FLIP no HD1:sc= -1.53! C(o=-2.3!,f=-1.5!) USER MOD Single : A 60 HIS : no HD1:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 61 HIS : no HD1:sc= -0.0102 X(o=-0.01,f=0) USER MOD Single : A 63 HIS : no HD1:sc= -0.024 X(o=-0.024,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 72.633 21.024 -19.354 1.00 1.00 N ATOM 2 CA MET A 1 72.925 22.401 -18.865 1.00 1.00 C ATOM 3 C MET A 1 73.724 23.156 -19.922 1.00 1.00 C ATOM 4 O MET A 1 74.921 23.396 -19.756 1.00 1.00 O ATOM 5 CB MET A 1 73.728 22.318 -17.565 1.00 1.00 C ATOM 6 CG MET A 1 74.986 21.477 -17.794 1.00 1.00 C ATOM 7 SD MET A 1 74.943 20.021 -16.721 1.00 1.00 S ATOM 8 CE MET A 1 75.476 18.812 -17.958 1.00 1.00 C ATOM 0 H1 MET A 1 72.670 20.357 -18.557 1.00 1.00 H new ATOM 0 H2 MET A 1 71.685 21.001 -19.781 1.00 1.00 H new ATOM 0 H3 MET A 1 73.340 20.751 -20.066 1.00 1.00 H new ATOM 0 HA MET A 1 71.991 22.930 -18.677 1.00 1.00 H new ATOM 0 HB2 MET A 1 74.003 23.318 -17.230 1.00 1.00 H new ATOM 0 HB3 MET A 1 73.120 21.874 -16.777 1.00 1.00 H new ATOM 0 HG2 MET A 1 75.046 21.171 -18.838 1.00 1.00 H new ATOM 0 HG3 MET A 1 75.876 22.070 -17.584 1.00 1.00 H new ATOM 0 HE1 MET A 1 75.520 17.822 -17.504 1.00 1.00 H new ATOM 0 HE2 MET A 1 74.766 18.800 -18.785 1.00 1.00 H new ATOM 0 HE3 MET A 1 76.463 19.084 -18.331 1.00 1.00 H new ATOM 20 N GLU A 2 73.055 23.526 -21.009 1.00 1.00 N ATOM 21 CA GLU A 2 73.714 24.253 -22.088 1.00 1.00 C ATOM 22 C GLU A 2 73.417 25.745 -21.988 1.00 1.00 C ATOM 23 O GLU A 2 72.922 26.355 -22.935 1.00 1.00 O ATOM 24 CB GLU A 2 73.234 23.725 -23.442 1.00 1.00 C ATOM 25 CG GLU A 2 73.315 22.198 -23.453 1.00 1.00 C ATOM 26 CD GLU A 2 73.051 21.673 -24.860 1.00 1.00 C ATOM 27 OE1 GLU A 2 73.633 22.207 -25.790 1.00 1.00 O ATOM 28 OE2 GLU A 2 72.271 20.743 -24.988 1.00 1.00 O ATOM 0 H GLU A 2 72.065 23.336 -21.166 1.00 1.00 H new ATOM 0 HA GLU A 2 74.790 24.102 -21.999 1.00 1.00 H new ATOM 0 HB2 GLU A 2 72.209 24.047 -23.627 1.00 1.00 H new ATOM 0 HB3 GLU A 2 73.847 24.138 -24.243 1.00 1.00 H new ATOM 0 HG2 GLU A 2 74.299 21.875 -23.114 1.00 1.00 H new ATOM 0 HG3 GLU A 2 72.586 21.782 -22.758 1.00 1.00 H new ATOM 35 N GLU A 3 73.725 26.328 -20.833 1.00 1.00 N ATOM 36 CA GLU A 3 73.487 27.750 -20.619 1.00 1.00 C ATOM 37 C GLU A 3 74.085 28.571 -21.759 1.00 1.00 C ATOM 38 O GLU A 3 75.060 28.159 -22.388 1.00 1.00 O ATOM 39 CB GLU A 3 74.108 28.191 -19.292 1.00 1.00 C ATOM 40 CG GLU A 3 73.152 27.856 -18.146 1.00 1.00 C ATOM 41 CD GLU A 3 73.888 27.933 -16.813 1.00 1.00 C ATOM 42 OE1 GLU A 3 74.051 29.034 -16.311 1.00 1.00 O ATOM 43 OE2 GLU A 3 74.279 26.891 -16.313 1.00 1.00 O ATOM 0 H GLU A 3 74.137 25.841 -20.037 1.00 1.00 H new ATOM 0 HA GLU A 3 72.410 27.918 -20.590 1.00 1.00 H new ATOM 0 HB2 GLU A 3 75.064 27.689 -19.141 1.00 1.00 H new ATOM 0 HB3 GLU A 3 74.310 29.262 -19.311 1.00 1.00 H new ATOM 0 HG2 GLU A 3 72.312 28.551 -18.148 1.00 1.00 H new ATOM 0 HG3 GLU A 3 72.740 26.857 -18.286 1.00 1.00 H new ATOM 50 N GLY A 4 73.495 29.733 -22.017 1.00 1.00 N ATOM 51 CA GLY A 4 73.978 30.604 -23.084 1.00 1.00 C ATOM 52 C GLY A 4 74.818 31.744 -22.517 1.00 1.00 C ATOM 53 O GLY A 4 75.390 32.536 -23.265 1.00 1.00 O ATOM 0 H GLY A 4 72.688 30.092 -21.507 1.00 1.00 H new ATOM 0 HA2 GLY A 4 74.573 30.025 -23.790 1.00 1.00 H new ATOM 0 HA3 GLY A 4 73.132 31.011 -23.638 1.00 1.00 H new ATOM 57 N GLY A 5 74.886 31.821 -21.192 1.00 1.00 N ATOM 58 CA GLY A 5 75.659 32.869 -20.536 1.00 1.00 C ATOM 59 C GLY A 5 77.057 32.376 -20.185 1.00 1.00 C ATOM 60 O GLY A 5 77.216 31.424 -19.420 1.00 1.00 O ATOM 0 H GLY A 5 74.419 31.175 -20.555 1.00 1.00 H new ATOM 0 HA2 GLY A 5 75.729 33.738 -21.190 1.00 1.00 H new ATOM 0 HA3 GLY A 5 75.145 33.192 -19.631 1.00 1.00 H new ATOM 64 N ASP A 6 78.069 33.029 -20.748 1.00 1.00 N ATOM 65 CA ASP A 6 79.451 32.646 -20.486 1.00 1.00 C ATOM 66 C ASP A 6 79.764 32.747 -18.996 1.00 1.00 C ATOM 67 O ASP A 6 80.869 32.424 -18.562 1.00 1.00 O ATOM 68 CB ASP A 6 80.401 33.554 -21.271 1.00 1.00 C ATOM 69 CG ASP A 6 81.510 32.723 -21.906 1.00 1.00 C ATOM 70 OD1 ASP A 6 82.064 31.884 -21.216 1.00 1.00 O ATOM 71 OD2 ASP A 6 81.788 32.938 -23.075 1.00 1.00 O ATOM 0 H ASP A 6 77.959 33.819 -21.383 1.00 1.00 H new ATOM 0 HA ASP A 6 79.588 31.613 -20.804 1.00 1.00 H new ATOM 0 HB2 ASP A 6 79.850 34.090 -22.043 1.00 1.00 H new ATOM 0 HB3 ASP A 6 80.832 34.304 -20.608 1.00 1.00 H new ATOM 76 N PHE A 7 78.783 33.197 -18.220 1.00 1.00 N ATOM 77 CA PHE A 7 78.964 33.335 -16.780 1.00 1.00 C ATOM 78 C PHE A 7 77.732 32.834 -16.033 1.00 1.00 C ATOM 79 O PHE A 7 77.827 32.384 -14.892 1.00 1.00 O ATOM 80 CB PHE A 7 79.217 34.802 -16.424 1.00 1.00 C ATOM 81 CG PHE A 7 77.968 35.395 -15.818 1.00 1.00 C ATOM 82 CD1 PHE A 7 76.906 35.783 -16.643 1.00 1.00 C ATOM 83 CD2 PHE A 7 77.873 35.559 -14.431 1.00 1.00 C ATOM 84 CE1 PHE A 7 75.748 36.334 -16.081 1.00 1.00 C ATOM 85 CE2 PHE A 7 76.714 36.109 -13.868 1.00 1.00 C ATOM 86 CZ PHE A 7 75.652 36.496 -14.694 1.00 1.00 C ATOM 0 H PHE A 7 77.861 33.470 -18.561 1.00 1.00 H new ATOM 0 HA PHE A 7 79.824 32.735 -16.482 1.00 1.00 H new ATOM 0 HB2 PHE A 7 80.047 34.879 -15.722 1.00 1.00 H new ATOM 0 HB3 PHE A 7 79.502 35.360 -17.316 1.00 1.00 H new ATOM 0 HD1 PHE A 7 76.980 35.657 -17.713 1.00 1.00 H new ATOM 0 HD2 PHE A 7 78.693 35.261 -13.795 1.00 1.00 H new ATOM 0 HE1 PHE A 7 74.929 36.634 -16.718 1.00 1.00 H new ATOM 0 HE2 PHE A 7 76.640 36.234 -12.798 1.00 1.00 H new ATOM 0 HZ PHE A 7 74.758 36.920 -14.261 1.00 1.00 H new ATOM 96 N ASP A 8 76.578 32.915 -16.686 1.00 1.00 N ATOM 97 CA ASP A 8 75.333 32.464 -16.074 1.00 1.00 C ATOM 98 C ASP A 8 75.526 31.111 -15.398 1.00 1.00 C ATOM 99 O ASP A 8 76.100 30.191 -15.981 1.00 1.00 O ATOM 100 CB ASP A 8 74.238 32.355 -17.137 1.00 1.00 C ATOM 101 CG ASP A 8 72.954 31.823 -16.509 1.00 1.00 C ATOM 102 OD1 ASP A 8 72.759 32.046 -15.326 1.00 1.00 O ATOM 103 OD2 ASP A 8 72.184 31.199 -17.221 1.00 1.00 O ATOM 0 H ASP A 8 76.478 33.285 -17.631 1.00 1.00 H new ATOM 0 HA ASP A 8 75.036 33.193 -15.320 1.00 1.00 H new ATOM 0 HB2 ASP A 8 74.056 33.332 -17.585 1.00 1.00 H new ATOM 0 HB3 ASP A 8 74.563 31.692 -17.939 1.00 1.00 H new ATOM 108 N ASN A 9 75.043 30.997 -14.166 1.00 1.00 N ATOM 109 CA ASN A 9 75.169 29.750 -13.419 1.00 1.00 C ATOM 110 C ASN A 9 73.968 28.846 -13.680 1.00 1.00 C ATOM 111 O ASN A 9 74.113 27.633 -13.827 1.00 1.00 O ATOM 112 CB ASN A 9 75.272 30.045 -11.922 1.00 1.00 C ATOM 113 CG ASN A 9 74.019 30.771 -11.446 1.00 1.00 C ATOM 114 OD1 ASN A 9 73.283 31.337 -12.255 1.00 1.00 O ATOM 115 ND2 ASN A 9 73.730 30.790 -10.174 1.00 1.00 N ATOM 0 H ASN A 9 74.564 31.746 -13.666 1.00 1.00 H new ATOM 0 HA ASN A 9 76.073 29.240 -13.751 1.00 1.00 H new ATOM 0 HB2 ASN A 9 75.396 29.115 -11.367 1.00 1.00 H new ATOM 0 HB3 ASN A 9 76.153 30.655 -11.723 1.00 1.00 H new ATOM 0 HD21 ASN A 9 72.893 31.274 -9.848 1.00 1.00 H new ATOM 0 HD22 ASN A 9 74.341 30.321 -9.505 1.00 1.00 H new ATOM 122 N TYR A 10 72.784 29.446 -13.735 1.00 1.00 N ATOM 123 CA TYR A 10 71.564 28.685 -13.979 1.00 1.00 C ATOM 124 C TYR A 10 70.504 29.567 -14.631 1.00 1.00 C ATOM 125 O TYR A 10 70.299 29.514 -15.844 1.00 1.00 O ATOM 126 CB TYR A 10 71.024 28.127 -12.660 1.00 1.00 C ATOM 127 CG TYR A 10 72.058 27.220 -12.037 1.00 1.00 C ATOM 128 CD1 TYR A 10 72.290 25.948 -12.573 1.00 1.00 C ATOM 129 CD2 TYR A 10 72.787 27.653 -10.922 1.00 1.00 C ATOM 130 CE1 TYR A 10 73.248 25.108 -11.993 1.00 1.00 C ATOM 131 CE2 TYR A 10 73.745 26.813 -10.343 1.00 1.00 C ATOM 132 CZ TYR A 10 73.976 25.541 -10.879 1.00 1.00 C ATOM 133 OH TYR A 10 74.922 24.712 -10.308 1.00 1.00 O ATOM 0 H TYR A 10 72.643 30.449 -13.615 1.00 1.00 H new ATOM 0 HA TYR A 10 71.801 27.861 -14.653 1.00 1.00 H new ATOM 0 HB2 TYR A 10 70.783 28.943 -11.979 1.00 1.00 H new ATOM 0 HB3 TYR A 10 70.100 27.576 -12.837 1.00 1.00 H new ATOM 0 HD1 TYR A 10 71.730 25.615 -13.434 1.00 1.00 H new ATOM 0 HD2 TYR A 10 72.610 28.635 -10.509 1.00 1.00 H new ATOM 0 HE1 TYR A 10 73.425 24.126 -12.405 1.00 1.00 H new ATOM 0 HE2 TYR A 10 74.306 27.146 -9.483 1.00 1.00 H new ATOM 0 HH TYR A 10 75.337 25.166 -9.545 1.00 1.00 H new ATOM 143 N TYR A 11 69.832 30.375 -13.819 1.00 1.00 N ATOM 144 CA TYR A 11 68.794 31.265 -14.328 1.00 1.00 C ATOM 145 C TYR A 11 67.568 30.466 -14.758 1.00 1.00 C ATOM 146 O TYR A 11 66.503 30.570 -14.149 1.00 1.00 O ATOM 147 CB TYR A 11 69.329 32.063 -15.519 1.00 1.00 C ATOM 148 CG TYR A 11 68.600 33.382 -15.609 1.00 1.00 C ATOM 149 CD1 TYR A 11 67.283 33.423 -16.081 1.00 1.00 C ATOM 150 CD2 TYR A 11 69.241 34.564 -15.220 1.00 1.00 C ATOM 151 CE1 TYR A 11 66.606 34.646 -16.165 1.00 1.00 C ATOM 152 CE2 TYR A 11 68.565 35.788 -15.304 1.00 1.00 C ATOM 153 CZ TYR A 11 67.247 35.828 -15.776 1.00 1.00 C ATOM 154 OH TYR A 11 66.581 37.034 -15.859 1.00 1.00 O ATOM 0 H TYR A 11 69.985 30.433 -12.812 1.00 1.00 H new ATOM 0 HA TYR A 11 68.506 31.951 -13.531 1.00 1.00 H new ATOM 0 HB2 TYR A 11 70.399 32.234 -15.405 1.00 1.00 H new ATOM 0 HB3 TYR A 11 69.193 31.497 -16.440 1.00 1.00 H new ATOM 0 HD1 TYR A 11 66.789 32.511 -16.381 1.00 1.00 H new ATOM 0 HD2 TYR A 11 70.257 34.532 -14.855 1.00 1.00 H new ATOM 0 HE1 TYR A 11 65.590 34.677 -16.530 1.00 1.00 H new ATOM 0 HE2 TYR A 11 69.060 36.700 -15.005 1.00 1.00 H new ATOM 0 HH TYR A 11 67.169 37.754 -15.549 1.00 1.00 H new ATOM 164 N GLY A 12 67.726 29.670 -15.810 1.00 1.00 N ATOM 165 CA GLY A 12 66.624 28.858 -16.312 1.00 1.00 C ATOM 166 C GLY A 12 66.387 27.647 -15.417 1.00 1.00 C ATOM 167 O GLY A 12 65.957 26.592 -15.885 1.00 1.00 O ATOM 0 H GLY A 12 68.599 29.570 -16.328 1.00 1.00 H new ATOM 0 HA2 GLY A 12 65.717 29.461 -16.363 1.00 1.00 H new ATOM 0 HA3 GLY A 12 66.844 28.527 -17.327 1.00 1.00 H new ATOM 171 N ALA A 13 66.670 27.805 -14.129 1.00 1.00 N ATOM 172 CA ALA A 13 66.484 26.716 -13.176 1.00 1.00 C ATOM 173 C ALA A 13 65.001 26.394 -13.016 1.00 1.00 C ATOM 174 O ALA A 13 64.199 26.658 -13.911 1.00 1.00 O ATOM 175 CB ALA A 13 67.074 27.101 -11.819 1.00 1.00 C ATOM 0 H ALA A 13 67.027 28.670 -13.722 1.00 1.00 H new ATOM 0 HA ALA A 13 66.998 25.833 -13.556 1.00 1.00 H new ATOM 0 HB1 ALA A 13 66.930 26.282 -11.114 1.00 1.00 H new ATOM 0 HB2 ALA A 13 68.140 27.302 -11.929 1.00 1.00 H new ATOM 0 HB3 ALA A 13 66.573 27.994 -11.445 1.00 1.00 H new ATOM 181 N ASP A 14 64.646 25.820 -11.871 1.00 1.00 N ATOM 182 CA ASP A 14 63.257 25.466 -11.603 1.00 1.00 C ATOM 183 C ASP A 14 62.643 24.757 -12.806 1.00 1.00 C ATOM 184 O ASP A 14 61.423 24.627 -12.906 1.00 1.00 O ATOM 185 CB ASP A 14 62.451 26.726 -11.281 1.00 1.00 C ATOM 186 CG ASP A 14 61.716 27.208 -12.526 1.00 1.00 C ATOM 187 OD1 ASP A 14 62.310 27.950 -13.291 1.00 1.00 O ATOM 188 OD2 ASP A 14 60.569 26.830 -12.698 1.00 1.00 O ATOM 0 H ASP A 14 65.296 25.591 -11.119 1.00 1.00 H new ATOM 0 HA ASP A 14 63.231 24.791 -10.748 1.00 1.00 H new ATOM 0 HB2 ASP A 14 61.736 26.517 -10.485 1.00 1.00 H new ATOM 0 HB3 ASP A 14 63.115 27.509 -10.915 1.00 1.00 H new ATOM 193 N ASN A 15 63.497 24.297 -13.714 1.00 1.00 N ATOM 194 CA ASN A 15 63.028 23.600 -14.905 1.00 1.00 C ATOM 195 C ASN A 15 63.046 22.092 -14.680 1.00 1.00 C ATOM 196 O ASN A 15 62.166 21.374 -15.153 1.00 1.00 O ATOM 197 CB ASN A 15 63.916 23.951 -16.100 1.00 1.00 C ATOM 198 CG ASN A 15 63.215 23.573 -17.400 1.00 1.00 C ATOM 199 OD1 ASN A 15 63.778 22.851 -18.223 1.00 1.00 O ATOM 200 ND2 ASN A 15 62.011 24.018 -17.634 1.00 1.00 N ATOM 0 H ASN A 15 64.510 24.393 -13.649 1.00 1.00 H new ATOM 0 HA ASN A 15 62.005 23.915 -15.110 1.00 1.00 H new ATOM 0 HB2 ASN A 15 64.141 25.018 -16.095 1.00 1.00 H new ATOM 0 HB3 ASN A 15 64.867 23.424 -16.024 1.00 1.00 H new ATOM 0 HD21 ASN A 15 61.534 23.768 -18.500 1.00 1.00 H new ATOM 0 HD22 ASN A 15 61.547 24.616 -16.951 1.00 1.00 H new ATOM 207 N GLN A 16 64.056 21.622 -13.952 1.00 1.00 N ATOM 208 CA GLN A 16 64.183 20.197 -13.666 1.00 1.00 C ATOM 209 C GLN A 16 63.813 19.910 -12.215 1.00 1.00 C ATOM 210 O GLN A 16 64.454 19.096 -11.549 1.00 1.00 O ATOM 211 CB GLN A 16 65.619 19.740 -13.929 1.00 1.00 C ATOM 212 CG GLN A 16 66.267 20.661 -14.965 1.00 1.00 C ATOM 213 CD GLN A 16 67.490 19.983 -15.572 1.00 1.00 C ATOM 214 OE1 GLN A 16 67.414 18.833 -16.003 1.00 1.00 O ATOM 215 NE2 GLN A 16 68.620 20.632 -15.632 1.00 1.00 N ATOM 0 H GLN A 16 64.793 22.203 -13.552 1.00 1.00 H new ATOM 0 HA GLN A 16 63.502 19.650 -14.318 1.00 1.00 H new ATOM 0 HB2 GLN A 16 66.193 19.757 -13.002 1.00 1.00 H new ATOM 0 HB3 GLN A 16 65.624 18.711 -14.288 1.00 1.00 H new ATOM 0 HG2 GLN A 16 65.549 20.903 -15.748 1.00 1.00 H new ATOM 0 HG3 GLN A 16 66.557 21.602 -14.497 1.00 1.00 H new ATOM 0 HE21 GLN A 16 68.680 21.585 -15.274 1.00 1.00 H new ATOM 0 HE22 GLN A 16 69.443 20.186 -16.037 1.00 1.00 H new ATOM 224 N SER A 17 62.776 20.584 -11.732 1.00 1.00 N ATOM 225 CA SER A 17 62.326 20.394 -10.357 1.00 1.00 C ATOM 226 C SER A 17 60.819 20.609 -10.252 1.00 1.00 C ATOM 227 O SER A 17 60.126 20.716 -11.263 1.00 1.00 O ATOM 228 CB SER A 17 63.049 21.372 -9.432 1.00 1.00 C ATOM 229 OG SER A 17 63.629 20.655 -8.350 1.00 1.00 O ATOM 0 H SER A 17 62.234 21.262 -12.267 1.00 1.00 H new ATOM 0 HA SER A 17 62.557 19.372 -10.056 1.00 1.00 H new ATOM 0 HB2 SER A 17 63.821 21.908 -9.983 1.00 1.00 H new ATOM 0 HB3 SER A 17 62.350 22.118 -9.055 1.00 1.00 H new ATOM 0 HG SER A 17 64.095 21.280 -7.756 1.00 1.00 H new ATOM 235 N GLU A 18 60.321 20.673 -9.022 1.00 1.00 N ATOM 236 CA GLU A 18 58.894 20.876 -8.796 1.00 1.00 C ATOM 237 C GLU A 18 58.347 21.934 -9.748 1.00 1.00 C ATOM 238 O GLU A 18 58.828 23.066 -9.777 1.00 1.00 O ATOM 239 CB GLU A 18 58.651 21.312 -7.351 1.00 1.00 C ATOM 240 CG GLU A 18 59.842 22.138 -6.859 1.00 1.00 C ATOM 241 CD GLU A 18 59.398 23.083 -5.748 1.00 1.00 C ATOM 242 OE1 GLU A 18 58.478 22.730 -5.028 1.00 1.00 O ATOM 243 OE2 GLU A 18 59.984 24.147 -5.632 1.00 1.00 O ATOM 0 H GLU A 18 60.879 20.588 -8.172 1.00 1.00 H new ATOM 0 HA GLU A 18 58.378 19.934 -8.982 1.00 1.00 H new ATOM 0 HB2 GLU A 18 57.736 21.900 -7.287 1.00 1.00 H new ATOM 0 HB3 GLU A 18 58.514 20.438 -6.715 1.00 1.00 H new ATOM 0 HG2 GLU A 18 60.627 21.477 -6.493 1.00 1.00 H new ATOM 0 HG3 GLU A 18 60.265 22.709 -7.685 1.00 1.00 H new ATOM 250 N CYS A 19 57.338 21.556 -10.526 1.00 1.00 N ATOM 251 CA CYS A 19 56.732 22.482 -11.478 1.00 1.00 C ATOM 252 C CYS A 19 55.293 22.073 -11.781 1.00 1.00 C ATOM 253 O CYS A 19 54.370 22.877 -11.655 1.00 1.00 O ATOM 254 CB CYS A 19 57.543 22.504 -12.774 1.00 1.00 C ATOM 255 SG CYS A 19 57.825 24.218 -13.280 1.00 1.00 S ATOM 0 H CYS A 19 56.925 20.623 -10.517 1.00 1.00 H new ATOM 0 HA CYS A 19 56.729 23.478 -11.036 1.00 1.00 H new ATOM 0 HB2 CYS A 19 58.496 21.995 -12.628 1.00 1.00 H new ATOM 0 HB3 CYS A 19 57.011 21.965 -13.558 1.00 1.00 H new ATOM 0 HG CYS A 19 59.092 24.495 -13.188 1.00 1.00 H new ATOM 261 N GLU A 20 55.113 20.820 -12.182 1.00 1.00 N ATOM 262 CA GLU A 20 53.782 20.315 -12.502 1.00 1.00 C ATOM 263 C GLU A 20 53.626 18.874 -12.024 1.00 1.00 C ATOM 264 O GLU A 20 52.925 18.077 -12.647 1.00 1.00 O ATOM 265 CB GLU A 20 53.545 20.383 -14.011 1.00 1.00 C ATOM 266 CG GLU A 20 53.573 21.843 -14.467 1.00 1.00 C ATOM 267 CD GLU A 20 53.138 21.943 -15.925 1.00 1.00 C ATOM 268 OE1 GLU A 20 52.720 20.934 -16.468 1.00 1.00 O ATOM 269 OE2 GLU A 20 53.231 23.027 -16.478 1.00 1.00 O ATOM 0 H GLU A 20 55.865 20.139 -12.293 1.00 1.00 H new ATOM 0 HA GLU A 20 53.046 20.937 -11.992 1.00 1.00 H new ATOM 0 HB2 GLU A 20 54.311 19.812 -14.536 1.00 1.00 H new ATOM 0 HB3 GLU A 20 52.584 19.932 -14.260 1.00 1.00 H new ATOM 0 HG2 GLU A 20 52.912 22.441 -13.840 1.00 1.00 H new ATOM 0 HG3 GLU A 20 54.577 22.250 -14.350 1.00 1.00 H new ATOM 276 N TYR A 21 54.285 18.549 -10.918 1.00 1.00 N ATOM 277 CA TYR A 21 54.212 17.200 -10.366 1.00 1.00 C ATOM 278 C TYR A 21 54.071 17.250 -8.848 1.00 1.00 C ATOM 279 O TYR A 21 54.474 16.323 -8.146 1.00 1.00 O ATOM 280 CB TYR A 21 55.471 16.415 -10.738 1.00 1.00 C ATOM 281 CG TYR A 21 55.686 16.486 -12.231 1.00 1.00 C ATOM 282 CD1 TYR A 21 55.060 15.560 -13.073 1.00 1.00 C ATOM 283 CD2 TYR A 21 56.510 17.480 -12.772 1.00 1.00 C ATOM 284 CE1 TYR A 21 55.260 15.626 -14.458 1.00 1.00 C ATOM 285 CE2 TYR A 21 56.710 17.546 -14.157 1.00 1.00 C ATOM 286 CZ TYR A 21 56.084 16.619 -14.999 1.00 1.00 C ATOM 287 OH TYR A 21 56.281 16.685 -16.364 1.00 1.00 O ATOM 0 H TYR A 21 54.871 19.194 -10.389 1.00 1.00 H new ATOM 0 HA TYR A 21 53.337 16.703 -10.785 1.00 1.00 H new ATOM 0 HB2 TYR A 21 56.335 16.825 -10.216 1.00 1.00 H new ATOM 0 HB3 TYR A 21 55.371 15.376 -10.423 1.00 1.00 H new ATOM 0 HD1 TYR A 21 54.423 14.795 -12.655 1.00 1.00 H new ATOM 0 HD2 TYR A 21 56.991 18.196 -12.122 1.00 1.00 H new ATOM 0 HE1 TYR A 21 54.778 14.911 -15.108 1.00 1.00 H new ATOM 0 HE2 TYR A 21 57.347 18.312 -14.575 1.00 1.00 H new ATOM 0 HH TYR A 21 56.879 17.433 -16.572 1.00 1.00 H new ATOM 297 N THR A 22 53.495 18.338 -8.348 1.00 1.00 N ATOM 298 CA THR A 22 53.305 18.498 -6.910 1.00 1.00 C ATOM 299 C THR A 22 52.464 19.736 -6.616 1.00 1.00 C ATOM 300 O THR A 22 51.698 19.763 -5.652 1.00 1.00 O ATOM 301 CB THR A 22 54.663 18.625 -6.215 1.00 1.00 C ATOM 302 OG1 THR A 22 54.511 18.349 -4.830 1.00 1.00 O ATOM 303 CG2 THR A 22 55.202 20.045 -6.399 1.00 1.00 C ATOM 0 H THR A 22 53.154 19.117 -8.912 1.00 1.00 H new ATOM 0 HA THR A 22 52.783 17.619 -6.531 1.00 1.00 H new ATOM 0 HB THR A 22 55.364 17.914 -6.653 1.00 1.00 H new ATOM 0 HG1 THR A 22 55.380 18.428 -4.383 1.00 1.00 H new ATOM 0 HG21 THR A 22 56.169 20.134 -5.904 1.00 1.00 H new ATOM 0 HG22 THR A 22 55.318 20.255 -7.462 1.00 1.00 H new ATOM 0 HG23 THR A 22 54.503 20.759 -5.962 1.00 1.00 H new ATOM 311 N ASP A 23 52.610 20.759 -7.452 1.00 1.00 N ATOM 312 CA ASP A 23 51.857 21.994 -7.272 1.00 1.00 C ATOM 313 C ASP A 23 50.396 21.793 -7.658 1.00 1.00 C ATOM 314 O ASP A 23 49.816 22.608 -8.376 1.00 1.00 O ATOM 315 CB ASP A 23 52.464 23.106 -8.128 1.00 1.00 C ATOM 316 CG ASP A 23 52.764 22.580 -9.528 1.00 1.00 C ATOM 317 OD1 ASP A 23 53.581 21.681 -9.639 1.00 1.00 O ATOM 318 OD2 ASP A 23 52.171 23.083 -10.468 1.00 1.00 O ATOM 0 H ASP A 23 53.238 20.758 -8.255 1.00 1.00 H new ATOM 0 HA ASP A 23 51.907 22.277 -6.221 1.00 1.00 H new ATOM 0 HB2 ASP A 23 51.775 23.949 -8.187 1.00 1.00 H new ATOM 0 HB3 ASP A 23 53.379 23.475 -7.665 1.00 1.00 H new ATOM 323 N TRP A 24 49.808 20.703 -7.178 1.00 1.00 N ATOM 324 CA TRP A 24 48.413 20.403 -7.480 1.00 1.00 C ATOM 325 C TRP A 24 47.868 19.358 -6.512 1.00 1.00 C ATOM 326 O TRP A 24 46.940 19.628 -5.749 1.00 1.00 O ATOM 327 CB TRP A 24 48.289 19.886 -8.914 1.00 1.00 C ATOM 328 CG TRP A 24 49.243 18.754 -9.121 1.00 1.00 C ATOM 329 CD1 TRP A 24 50.584 18.882 -9.238 1.00 1.00 C ATOM 330 CD2 TRP A 24 48.954 17.331 -9.236 1.00 1.00 C ATOM 331 NE1 TRP A 24 51.138 17.627 -9.417 1.00 1.00 N ATOM 332 CE2 TRP A 24 50.174 16.638 -9.424 1.00 1.00 C ATOM 333 CE3 TRP A 24 47.765 16.581 -9.197 1.00 1.00 C ATOM 334 CZ2 TRP A 24 50.212 15.251 -9.568 1.00 1.00 C ATOM 335 CZ3 TRP A 24 47.800 15.184 -9.342 1.00 1.00 C ATOM 336 CH2 TRP A 24 49.022 14.521 -9.527 1.00 1.00 C ATOM 0 H TRP A 24 50.271 20.017 -6.582 1.00 1.00 H new ATOM 0 HA TRP A 24 47.832 21.319 -7.373 1.00 1.00 H new ATOM 0 HB2 TRP A 24 47.268 19.555 -9.105 1.00 1.00 H new ATOM 0 HB3 TRP A 24 48.501 20.688 -9.621 1.00 1.00 H new ATOM 0 HD1 TRP A 24 51.133 19.811 -9.198 1.00 1.00 H new ATOM 0 HE1 TRP A 24 52.137 17.453 -9.530 1.00 1.00 H new ATOM 0 HE3 TRP A 24 46.819 17.082 -9.055 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 51.155 14.745 -9.710 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 46.881 14.618 -9.311 1.00 1.00 H new ATOM 0 HH2 TRP A 24 49.043 13.447 -9.638 1.00 1.00 H new ATOM 347 N LYS A 25 48.450 18.163 -6.549 1.00 1.00 N ATOM 348 CA LYS A 25 48.014 17.085 -5.669 1.00 1.00 C ATOM 349 C LYS A 25 46.495 16.947 -5.704 1.00 1.00 C ATOM 350 O LYS A 25 45.808 17.324 -4.755 1.00 1.00 O ATOM 351 CB LYS A 25 48.472 17.361 -4.236 1.00 1.00 C ATOM 352 CG LYS A 25 49.998 17.288 -4.163 1.00 1.00 C ATOM 353 CD LYS A 25 50.422 15.873 -3.766 1.00 1.00 C ATOM 354 CE LYS A 25 51.933 15.718 -3.963 1.00 1.00 C ATOM 355 NZ LYS A 25 52.450 14.677 -3.033 1.00 1.00 N ATOM 0 H LYS A 25 49.218 17.918 -7.174 1.00 1.00 H new ATOM 0 HA LYS A 25 48.460 16.154 -6.018 1.00 1.00 H new ATOM 0 HB2 LYS A 25 48.129 18.345 -3.917 1.00 1.00 H new ATOM 0 HB3 LYS A 25 48.030 16.633 -3.555 1.00 1.00 H new ATOM 0 HG2 LYS A 25 50.432 17.552 -5.127 1.00 1.00 H new ATOM 0 HG3 LYS A 25 50.373 18.009 -3.436 1.00 1.00 H new ATOM 0 HD2 LYS A 25 50.159 15.681 -2.726 1.00 1.00 H new ATOM 0 HD3 LYS A 25 49.889 15.139 -4.370 1.00 1.00 H new ATOM 0 HE2 LYS A 25 52.149 15.439 -4.994 1.00 1.00 H new ATOM 0 HE3 LYS A 25 52.434 16.668 -3.777 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 53.476 14.571 -3.166 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 52.256 14.961 -2.052 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 51.980 13.771 -3.231 1.00 1.00 H new ATOM 369 N SER A 26 45.980 16.405 -6.802 1.00 1.00 N ATOM 370 CA SER A 26 44.541 16.222 -6.948 1.00 1.00 C ATOM 371 C SER A 26 44.231 15.337 -8.151 1.00 1.00 C ATOM 372 O SER A 26 44.660 15.623 -9.270 1.00 1.00 O ATOM 373 CB SER A 26 43.858 17.579 -7.122 1.00 1.00 C ATOM 374 OG SER A 26 43.131 17.586 -8.344 1.00 1.00 O ATOM 0 H SER A 26 46.533 16.087 -7.598 1.00 1.00 H new ATOM 0 HA SER A 26 44.163 15.737 -6.048 1.00 1.00 H new ATOM 0 HB2 SER A 26 43.187 17.771 -6.285 1.00 1.00 H new ATOM 0 HB3 SER A 26 44.602 18.376 -7.123 1.00 1.00 H new ATOM 0 HG SER A 26 42.691 18.454 -8.458 1.00 1.00 H new ATOM 380 N SER A 27 43.487 14.263 -7.914 1.00 1.00 N ATOM 381 CA SER A 27 43.127 13.343 -8.987 1.00 1.00 C ATOM 382 C SER A 27 41.974 13.906 -9.812 1.00 1.00 C ATOM 383 O SER A 27 41.995 13.855 -11.041 1.00 1.00 O ATOM 384 CB SER A 27 42.724 11.990 -8.401 1.00 1.00 C ATOM 385 OG SER A 27 43.712 11.022 -8.729 1.00 1.00 O ATOM 0 H SER A 27 43.123 14.009 -6.996 1.00 1.00 H new ATOM 0 HA SER A 27 43.994 13.214 -9.636 1.00 1.00 H new ATOM 0 HB2 SER A 27 42.619 12.066 -7.319 1.00 1.00 H new ATOM 0 HB3 SER A 27 41.755 11.685 -8.795 1.00 1.00 H new ATOM 0 HG SER A 27 43.457 10.154 -8.353 1.00 1.00 H new ATOM 391 N GLY A 28 40.971 14.445 -9.127 1.00 1.00 N ATOM 392 CA GLY A 28 39.814 15.016 -9.807 1.00 1.00 C ATOM 393 C GLY A 28 39.380 16.318 -9.145 1.00 1.00 C ATOM 394 O GLY A 28 38.371 16.912 -9.524 1.00 1.00 O ATOM 0 H GLY A 28 40.935 14.498 -8.109 1.00 1.00 H new ATOM 0 HA2 GLY A 28 40.057 15.199 -10.854 1.00 1.00 H new ATOM 0 HA3 GLY A 28 38.990 14.303 -9.791 1.00 1.00 H new ATOM 398 N ALA A 29 40.148 16.757 -8.153 1.00 1.00 N ATOM 399 CA ALA A 29 39.833 17.991 -7.445 1.00 1.00 C ATOM 400 C ALA A 29 38.701 17.764 -6.447 1.00 1.00 C ATOM 401 O ALA A 29 37.796 18.588 -6.323 1.00 1.00 O ATOM 402 CB ALA A 29 39.425 19.077 -8.442 1.00 1.00 C ATOM 0 H ALA A 29 40.987 16.280 -7.823 1.00 1.00 H new ATOM 0 HA ALA A 29 40.722 18.312 -6.902 1.00 1.00 H new ATOM 0 HB1 ALA A 29 39.191 19.996 -7.904 1.00 1.00 H new ATOM 0 HB2 ALA A 29 40.246 19.261 -9.135 1.00 1.00 H new ATOM 0 HB3 ALA A 29 38.547 18.749 -8.998 1.00 1.00 H new ATOM 408 N LEU A 30 38.761 16.640 -5.740 1.00 1.00 N ATOM 409 CA LEU A 30 37.735 16.314 -4.756 1.00 1.00 C ATOM 410 C LEU A 30 38.362 15.679 -3.519 1.00 1.00 C ATOM 411 O LEU A 30 37.669 15.072 -2.703 1.00 1.00 O ATOM 412 CB LEU A 30 36.715 15.350 -5.365 1.00 1.00 C ATOM 413 CG LEU A 30 37.442 14.145 -5.963 1.00 1.00 C ATOM 414 CD1 LEU A 30 36.928 12.862 -5.309 1.00 1.00 C ATOM 415 CD2 LEU A 30 37.180 14.089 -7.470 1.00 1.00 C ATOM 0 H LEU A 30 39.502 15.945 -5.829 1.00 1.00 H new ATOM 0 HA LEU A 30 37.233 17.236 -4.463 1.00 1.00 H new ATOM 0 HB2 LEU A 30 36.010 15.020 -4.602 1.00 1.00 H new ATOM 0 HB3 LEU A 30 36.135 15.857 -6.136 1.00 1.00 H new ATOM 0 HG LEU A 30 38.513 14.240 -5.782 1.00 1.00 H new ATOM 0 HD11 LEU A 30 37.446 12.003 -5.736 1.00 1.00 H new ATOM 0 HD12 LEU A 30 37.113 12.901 -4.236 1.00 1.00 H new ATOM 0 HD13 LEU A 30 35.857 12.766 -5.489 1.00 1.00 H new ATOM 0 HD21 LEU A 30 37.698 13.230 -7.898 1.00 1.00 H new ATOM 0 HD22 LEU A 30 36.109 13.994 -7.650 1.00 1.00 H new ATOM 0 HD23 LEU A 30 37.546 15.003 -7.937 1.00 1.00 H new ATOM 427 N ILE A 31 39.676 15.826 -3.386 1.00 1.00 N ATOM 428 CA ILE A 31 40.385 15.265 -2.242 1.00 1.00 C ATOM 429 C ILE A 31 40.178 16.114 -0.983 1.00 1.00 C ATOM 430 O ILE A 31 40.107 15.573 0.120 1.00 1.00 O ATOM 431 CB ILE A 31 41.882 15.153 -2.547 1.00 1.00 C ATOM 432 CG1 ILE A 31 42.085 14.781 -4.022 1.00 1.00 C ATOM 433 CG2 ILE A 31 42.506 14.078 -1.656 1.00 1.00 C ATOM 434 CD1 ILE A 31 41.316 13.497 -4.358 1.00 1.00 C ATOM 0 H ILE A 31 40.268 16.325 -4.051 1.00 1.00 H new ATOM 0 HA ILE A 31 39.977 14.272 -2.056 1.00 1.00 H new ATOM 0 HB ILE A 31 42.362 16.111 -2.350 1.00 1.00 H new ATOM 0 HG12 ILE A 31 41.742 15.596 -4.660 1.00 1.00 H new ATOM 0 HG13 ILE A 31 43.147 14.641 -4.226 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.571 13.999 -1.873 1.00 1.00 H new ATOM 0 HG22 ILE A 31 42.368 14.348 -0.609 1.00 1.00 H new ATOM 0 HG23 ILE A 31 42.024 13.120 -1.850 1.00 1.00 H new ATOM 0 HD11 ILE A 31 41.469 13.245 -5.407 1.00 1.00 H new ATOM 0 HD12 ILE A 31 41.679 12.681 -3.732 1.00 1.00 H new ATOM 0 HD13 ILE A 31 40.253 13.651 -4.173 1.00 1.00 H new ATOM 446 N PRO A 32 40.083 17.419 -1.110 1.00 1.00 N ATOM 447 CA PRO A 32 39.886 18.318 0.053 1.00 1.00 C ATOM 448 C PRO A 32 38.410 18.488 0.402 1.00 1.00 C ATOM 449 O PRO A 32 38.043 19.368 1.181 1.00 1.00 O ATOM 450 CB PRO A 32 40.498 19.637 -0.415 1.00 1.00 C ATOM 451 CG PRO A 32 40.391 19.636 -1.909 1.00 1.00 C ATOM 452 CD PRO A 32 40.150 18.189 -2.362 1.00 1.00 C ATOM 0 HA PRO A 32 40.344 17.929 0.963 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.967 20.487 0.013 1.00 1.00 H new ATOM 0 HB3 PRO A 32 41.538 19.718 -0.099 1.00 1.00 H new ATOM 0 HG2 PRO A 32 39.573 20.279 -2.234 1.00 1.00 H new ATOM 0 HG3 PRO A 32 41.303 20.030 -2.357 1.00 1.00 H new ATOM 0 HD2 PRO A 32 39.226 18.100 -2.933 1.00 1.00 H new ATOM 0 HD3 PRO A 32 40.956 17.834 -3.004 1.00 1.00 H new ATOM 460 N ALA A 33 37.570 17.638 -0.182 1.00 1.00 N ATOM 461 CA ALA A 33 36.134 17.695 0.069 1.00 1.00 C ATOM 462 C ALA A 33 35.695 16.510 0.922 1.00 1.00 C ATOM 463 O ALA A 33 34.713 16.595 1.661 1.00 1.00 O ATOM 464 CB ALA A 33 35.372 17.680 -1.257 1.00 1.00 C ATOM 0 H ALA A 33 37.858 16.904 -0.830 1.00 1.00 H new ATOM 0 HA ALA A 33 35.913 18.618 0.605 1.00 1.00 H new ATOM 0 HB1 ALA A 33 34.301 17.723 -1.061 1.00 1.00 H new ATOM 0 HB2 ALA A 33 35.666 18.542 -1.856 1.00 1.00 H new ATOM 0 HB3 ALA A 33 35.605 16.764 -1.800 1.00 1.00 H new ATOM 470 N ILE A 34 36.432 15.407 0.813 1.00 1.00 N ATOM 471 CA ILE A 34 36.117 14.203 1.577 1.00 1.00 C ATOM 472 C ILE A 34 37.205 13.925 2.609 1.00 1.00 C ATOM 473 O ILE A 34 36.960 13.983 3.814 1.00 1.00 O ATOM 474 CB ILE A 34 35.989 13.003 0.635 1.00 1.00 C ATOM 475 CG1 ILE A 34 36.439 13.409 -0.771 1.00 1.00 C ATOM 476 CG2 ILE A 34 34.530 12.542 0.591 1.00 1.00 C ATOM 477 CD1 ILE A 34 36.421 12.184 -1.687 1.00 1.00 C ATOM 0 H ILE A 34 37.247 15.322 0.206 1.00 1.00 H new ATOM 0 HA ILE A 34 35.171 14.362 2.094 1.00 1.00 H new ATOM 0 HB ILE A 34 36.616 12.188 0.996 1.00 1.00 H new ATOM 0 HG12 ILE A 34 35.779 14.181 -1.166 1.00 1.00 H new ATOM 0 HG13 ILE A 34 37.442 13.834 -0.735 1.00 1.00 H new ATOM 0 HG21 ILE A 34 34.438 11.688 -0.080 1.00 1.00 H new ATOM 0 HG22 ILE A 34 34.209 12.254 1.592 1.00 1.00 H new ATOM 0 HG23 ILE A 34 33.902 13.356 0.229 1.00 1.00 H new ATOM 0 HD11 ILE A 34 36.741 12.473 -2.688 1.00 1.00 H new ATOM 0 HD12 ILE A 34 37.099 11.426 -1.294 1.00 1.00 H new ATOM 0 HD13 ILE A 34 35.410 11.779 -1.733 1.00 1.00 H new ATOM 489 N TYR A 35 38.406 13.623 2.128 1.00 1.00 N ATOM 490 CA TYR A 35 39.525 13.338 3.019 1.00 1.00 C ATOM 491 C TYR A 35 39.720 14.474 4.018 1.00 1.00 C ATOM 492 O TYR A 35 40.435 14.327 5.008 1.00 1.00 O ATOM 493 CB TYR A 35 40.806 13.148 2.204 1.00 1.00 C ATOM 494 CG TYR A 35 41.950 13.855 2.890 1.00 1.00 C ATOM 495 CD1 TYR A 35 42.160 15.221 2.670 1.00 1.00 C ATOM 496 CD2 TYR A 35 42.800 13.144 3.745 1.00 1.00 C ATOM 497 CE1 TYR A 35 43.222 15.877 3.306 1.00 1.00 C ATOM 498 CE2 TYR A 35 43.861 13.801 4.382 1.00 1.00 C ATOM 499 CZ TYR A 35 44.072 15.167 4.162 1.00 1.00 C ATOM 500 OH TYR A 35 45.118 15.814 4.788 1.00 1.00 O ATOM 0 H TYR A 35 38.629 13.569 1.134 1.00 1.00 H new ATOM 0 HA TYR A 35 39.303 12.422 3.567 1.00 1.00 H new ATOM 0 HB2 TYR A 35 41.030 12.086 2.101 1.00 1.00 H new ATOM 0 HB3 TYR A 35 40.671 13.544 1.197 1.00 1.00 H new ATOM 0 HD1 TYR A 35 41.504 15.769 2.010 1.00 1.00 H new ATOM 0 HD2 TYR A 35 42.638 12.090 3.914 1.00 1.00 H new ATOM 0 HE1 TYR A 35 43.385 16.931 3.136 1.00 1.00 H new ATOM 0 HE2 TYR A 35 44.516 13.253 5.043 1.00 1.00 H new ATOM 0 HH TYR A 35 45.609 15.177 5.348 1.00 1.00 H new ATOM 510 N MET A 36 39.077 15.607 3.752 1.00 1.00 N ATOM 511 CA MET A 36 39.188 16.762 4.635 1.00 1.00 C ATOM 512 C MET A 36 37.974 16.849 5.555 1.00 1.00 C ATOM 513 O MET A 36 38.086 16.650 6.765 1.00 1.00 O ATOM 514 CB MET A 36 39.297 18.044 3.808 1.00 1.00 C ATOM 515 CG MET A 36 39.277 19.256 4.742 1.00 1.00 C ATOM 516 SD MET A 36 39.826 20.731 3.841 1.00 1.00 S ATOM 517 CE MET A 36 41.550 20.239 3.580 1.00 1.00 C ATOM 0 H MET A 36 38.478 15.749 2.939 1.00 1.00 H new ATOM 0 HA MET A 36 40.085 16.647 5.244 1.00 1.00 H new ATOM 0 HB2 MET A 36 40.218 18.036 3.225 1.00 1.00 H new ATOM 0 HB3 MET A 36 38.471 18.104 3.099 1.00 1.00 H new ATOM 0 HG2 MET A 36 38.271 19.410 5.132 1.00 1.00 H new ATOM 0 HG3 MET A 36 39.927 19.078 5.598 1.00 1.00 H new ATOM 0 HE1 MET A 36 42.209 21.062 3.857 1.00 1.00 H new ATOM 0 HE2 MET A 36 41.777 19.369 4.196 1.00 1.00 H new ATOM 0 HE3 MET A 36 41.702 19.990 2.530 1.00 1.00 H new ATOM 527 N LEU A 37 36.817 17.148 4.974 1.00 1.00 N ATOM 528 CA LEU A 37 35.590 17.258 5.754 1.00 1.00 C ATOM 529 C LEU A 37 35.445 16.064 6.691 1.00 1.00 C ATOM 530 O LEU A 37 35.142 16.224 7.873 1.00 1.00 O ATOM 531 CB LEU A 37 34.378 17.328 4.821 1.00 1.00 C ATOM 532 CG LEU A 37 34.586 18.434 3.782 1.00 1.00 C ATOM 533 CD1 LEU A 37 33.368 18.508 2.860 1.00 1.00 C ATOM 534 CD2 LEU A 37 34.763 19.778 4.496 1.00 1.00 C ATOM 0 H LEU A 37 36.703 17.317 3.975 1.00 1.00 H new ATOM 0 HA LEU A 37 35.641 18.170 6.348 1.00 1.00 H new ATOM 0 HB2 LEU A 37 34.236 16.370 4.322 1.00 1.00 H new ATOM 0 HB3 LEU A 37 33.474 17.524 5.398 1.00 1.00 H new ATOM 0 HG LEU A 37 35.475 18.212 3.192 1.00 1.00 H new ATOM 0 HD11 LEU A 37 33.518 19.296 2.122 1.00 1.00 H new ATOM 0 HD12 LEU A 37 33.239 17.553 2.351 1.00 1.00 H new ATOM 0 HD13 LEU A 37 32.478 18.728 3.450 1.00 1.00 H new ATOM 0 HD21 LEU A 37 34.911 20.566 3.757 1.00 1.00 H new ATOM 0 HD22 LEU A 37 33.873 19.997 5.086 1.00 1.00 H new ATOM 0 HD23 LEU A 37 35.631 19.729 5.153 1.00 1.00 H new ATOM 546 N VAL A 38 35.665 14.868 6.154 1.00 1.00 N ATOM 547 CA VAL A 38 35.557 13.653 6.954 1.00 1.00 C ATOM 548 C VAL A 38 36.343 13.796 8.252 1.00 1.00 C ATOM 549 O VAL A 38 35.969 13.235 9.282 1.00 1.00 O ATOM 550 CB VAL A 38 36.089 12.457 6.161 1.00 1.00 C ATOM 551 CG1 VAL A 38 36.166 11.233 7.073 1.00 1.00 C ATOM 552 CG2 VAL A 38 35.148 12.162 4.992 1.00 1.00 C ATOM 0 H VAL A 38 35.917 14.714 5.178 1.00 1.00 H new ATOM 0 HA VAL A 38 34.506 13.490 7.195 1.00 1.00 H new ATOM 0 HB VAL A 38 37.083 12.688 5.779 1.00 1.00 H new ATOM 0 HG11 VAL A 38 36.545 10.381 6.508 1.00 1.00 H new ATOM 0 HG12 VAL A 38 36.836 11.442 7.907 1.00 1.00 H new ATOM 0 HG13 VAL A 38 35.172 11.001 7.456 1.00 1.00 H new ATOM 0 HG21 VAL A 38 35.526 11.310 4.427 1.00 1.00 H new ATOM 0 HG22 VAL A 38 34.154 11.931 5.375 1.00 1.00 H new ATOM 0 HG23 VAL A 38 35.093 13.034 4.341 1.00 1.00 H new ATOM 562 N PHE A 39 37.436 14.552 8.196 1.00 1.00 N ATOM 563 CA PHE A 39 38.268 14.764 9.374 1.00 1.00 C ATOM 564 C PHE A 39 37.520 15.586 10.418 1.00 1.00 C ATOM 565 O PHE A 39 37.558 15.279 11.609 1.00 1.00 O ATOM 566 CB PHE A 39 39.556 15.489 8.979 1.00 1.00 C ATOM 567 CG PHE A 39 40.678 15.056 9.895 1.00 1.00 C ATOM 568 CD1 PHE A 39 40.652 15.413 11.248 1.00 1.00 C ATOM 569 CD2 PHE A 39 41.743 14.300 9.390 1.00 1.00 C ATOM 570 CE1 PHE A 39 41.691 15.014 12.098 1.00 1.00 C ATOM 571 CE2 PHE A 39 42.782 13.901 10.240 1.00 1.00 C ATOM 572 CZ PHE A 39 42.756 14.257 11.594 1.00 1.00 C ATOM 0 H PHE A 39 37.764 15.024 7.353 1.00 1.00 H new ATOM 0 HA PHE A 39 38.514 13.792 9.802 1.00 1.00 H new ATOM 0 HB2 PHE A 39 39.810 15.264 7.943 1.00 1.00 H new ATOM 0 HB3 PHE A 39 39.414 16.568 9.045 1.00 1.00 H new ATOM 0 HD1 PHE A 39 39.830 15.996 11.637 1.00 1.00 H new ATOM 0 HD2 PHE A 39 41.763 14.025 8.346 1.00 1.00 H new ATOM 0 HE1 PHE A 39 41.671 15.290 13.142 1.00 1.00 H new ATOM 0 HE2 PHE A 39 43.604 13.318 9.851 1.00 1.00 H new ATOM 0 HZ PHE A 39 43.557 13.948 12.249 1.00 1.00 H new ATOM 582 N LEU A 40 36.839 16.632 9.962 1.00 1.00 N ATOM 583 CA LEU A 40 36.084 17.493 10.865 1.00 1.00 C ATOM 584 C LEU A 40 34.644 17.005 10.992 1.00 1.00 C ATOM 585 O LEU A 40 33.771 17.734 11.465 1.00 1.00 O ATOM 586 CB LEU A 40 36.092 18.932 10.346 1.00 1.00 C ATOM 587 CG LEU A 40 37.469 19.260 9.766 1.00 1.00 C ATOM 588 CD1 LEU A 40 37.515 20.733 9.358 1.00 1.00 C ATOM 589 CD2 LEU A 40 38.542 18.991 10.822 1.00 1.00 C ATOM 0 H LEU A 40 36.794 16.903 8.980 1.00 1.00 H new ATOM 0 HA LEU A 40 36.556 17.459 11.847 1.00 1.00 H new ATOM 0 HB2 LEU A 40 35.325 19.058 9.582 1.00 1.00 H new ATOM 0 HB3 LEU A 40 35.853 19.622 11.155 1.00 1.00 H new ATOM 0 HG LEU A 40 37.653 18.636 8.891 1.00 1.00 H new ATOM 0 HD11 LEU A 40 38.496 20.966 8.945 1.00 1.00 H new ATOM 0 HD12 LEU A 40 36.750 20.926 8.606 1.00 1.00 H new ATOM 0 HD13 LEU A 40 37.332 21.358 10.232 1.00 1.00 H new ATOM 0 HD21 LEU A 40 39.524 19.224 10.410 1.00 1.00 H new ATOM 0 HD22 LEU A 40 38.357 19.616 11.696 1.00 1.00 H new ATOM 0 HD23 LEU A 40 38.511 17.941 11.113 1.00 1.00 H new ATOM 601 N LEU A 41 34.402 15.770 10.566 1.00 1.00 N ATOM 602 CA LEU A 41 33.063 15.198 10.635 1.00 1.00 C ATOM 603 C LEU A 41 33.133 13.676 10.739 1.00 1.00 C ATOM 604 O LEU A 41 32.136 12.984 10.529 1.00 1.00 O ATOM 605 CB LEU A 41 32.264 15.591 9.390 1.00 1.00 C ATOM 606 CG LEU A 41 31.177 16.598 9.774 1.00 1.00 C ATOM 607 CD1 LEU A 41 30.550 17.180 8.505 1.00 1.00 C ATOM 608 CD2 LEU A 41 30.095 15.894 10.599 1.00 1.00 C ATOM 0 H LEU A 41 35.110 15.150 10.172 1.00 1.00 H new ATOM 0 HA LEU A 41 32.567 15.588 11.524 1.00 1.00 H new ATOM 0 HB2 LEU A 41 32.927 16.025 8.642 1.00 1.00 H new ATOM 0 HB3 LEU A 41 31.812 14.706 8.941 1.00 1.00 H new ATOM 0 HG LEU A 41 31.619 17.401 10.364 1.00 1.00 H new ATOM 0 HD11 LEU A 41 29.776 17.897 8.778 1.00 1.00 H new ATOM 0 HD12 LEU A 41 31.318 17.682 7.917 1.00 1.00 H new ATOM 0 HD13 LEU A 41 30.109 16.376 7.916 1.00 1.00 H new ATOM 0 HD21 LEU A 41 29.321 16.612 10.872 1.00 1.00 H new ATOM 0 HD22 LEU A 41 29.653 15.091 10.010 1.00 1.00 H new ATOM 0 HD23 LEU A 41 30.540 15.478 11.503 1.00 1.00 H new ATOM 620 N GLY A 42 34.315 13.163 11.065 1.00 1.00 N ATOM 621 CA GLY A 42 34.502 11.723 11.192 1.00 1.00 C ATOM 622 C GLY A 42 35.350 11.389 12.415 1.00 1.00 C ATOM 623 O GLY A 42 35.951 10.317 12.492 1.00 1.00 O ATOM 0 H GLY A 42 35.151 13.718 11.245 1.00 1.00 H new ATOM 0 HA2 GLY A 42 33.532 11.232 11.272 1.00 1.00 H new ATOM 0 HA3 GLY A 42 34.983 11.334 10.294 1.00 1.00 H new ATOM 627 N THR A 43 35.394 12.313 13.368 1.00 1.00 N ATOM 628 CA THR A 43 36.173 12.107 14.585 1.00 1.00 C ATOM 629 C THR A 43 36.000 13.284 15.538 1.00 1.00 C ATOM 630 O THR A 43 35.521 13.123 16.660 1.00 1.00 O ATOM 631 CB THR A 43 37.654 11.943 14.235 1.00 1.00 C ATOM 632 OG1 THR A 43 37.896 10.607 13.816 1.00 1.00 O ATOM 633 CG2 THR A 43 38.509 12.256 15.464 1.00 1.00 C ATOM 0 H THR A 43 34.904 13.206 13.323 1.00 1.00 H new ATOM 0 HA THR A 43 35.814 11.202 15.076 1.00 1.00 H new ATOM 0 HB THR A 43 37.914 12.630 13.429 1.00 1.00 H new ATOM 0 HG1 THR A 43 37.048 10.184 13.566 1.00 1.00 H new ATOM 0 HG21 THR A 43 39.563 12.139 15.213 1.00 1.00 H new ATOM 0 HG22 THR A 43 38.324 13.281 15.784 1.00 1.00 H new ATOM 0 HG23 THR A 43 38.250 11.571 16.271 1.00 1.00 H new ATOM 641 N THR A 44 36.392 14.469 15.081 1.00 1.00 N ATOM 642 CA THR A 44 36.275 15.669 15.902 1.00 1.00 C ATOM 643 C THR A 44 34.840 15.850 16.386 1.00 1.00 C ATOM 644 O THR A 44 34.603 16.363 17.479 1.00 1.00 O ATOM 645 CB THR A 44 36.702 16.897 15.095 1.00 1.00 C ATOM 646 OG1 THR A 44 38.119 16.992 15.093 1.00 1.00 O ATOM 647 CG2 THR A 44 36.104 18.157 15.723 1.00 1.00 C ATOM 0 H THR A 44 36.790 14.624 14.155 1.00 1.00 H new ATOM 0 HA THR A 44 36.927 15.559 16.768 1.00 1.00 H new ATOM 0 HB THR A 44 36.343 16.801 14.070 1.00 1.00 H new ATOM 0 HG1 THR A 44 38.393 17.777 14.575 1.00 1.00 H new ATOM 0 HG21 THR A 44 36.409 19.031 15.147 1.00 1.00 H new ATOM 0 HG22 THR A 44 35.017 18.083 15.722 1.00 1.00 H new ATOM 0 HG23 THR A 44 36.460 18.256 16.749 1.00 1.00 H new ATOM 655 N GLY A 45 33.886 15.424 15.564 1.00 1.00 N ATOM 656 CA GLY A 45 32.477 15.544 15.918 1.00 1.00 C ATOM 657 C GLY A 45 32.230 15.056 17.342 1.00 1.00 C ATOM 658 O GLY A 45 31.817 15.828 18.208 1.00 1.00 O ATOM 0 H GLY A 45 34.061 14.996 14.655 1.00 1.00 H new ATOM 0 HA2 GLY A 45 32.162 16.583 15.826 1.00 1.00 H new ATOM 0 HA3 GLY A 45 31.872 14.964 15.221 1.00 1.00 H new ATOM 662 N ASN A 46 32.487 13.773 17.575 1.00 1.00 N ATOM 663 CA ASN A 46 32.293 13.186 18.897 1.00 1.00 C ATOM 664 C ASN A 46 31.019 13.721 19.547 1.00 1.00 C ATOM 665 O ASN A 46 31.022 14.785 20.166 1.00 1.00 O ATOM 666 CB ASN A 46 33.503 13.494 19.782 1.00 1.00 C ATOM 667 CG ASN A 46 34.166 12.194 20.227 1.00 1.00 C ATOM 668 OD1 ASN A 46 34.234 11.909 21.422 1.00 1.00 O ATOM 669 ND2 ASN A 46 34.662 11.385 19.331 1.00 1.00 N ATOM 0 H ASN A 46 32.829 13.121 16.869 1.00 1.00 H new ATOM 0 HA ASN A 46 32.192 12.106 18.786 1.00 1.00 H new ATOM 0 HB2 ASN A 46 34.218 14.108 19.234 1.00 1.00 H new ATOM 0 HB3 ASN A 46 33.190 14.069 20.653 1.00 1.00 H new ATOM 0 HD21 ASN A 46 35.107 10.514 19.621 1.00 1.00 H new ATOM 0 HD22 ASN A 46 34.604 11.623 18.341 1.00 1.00 H new ATOM 676 N GLY A 47 29.931 12.973 19.401 1.00 1.00 N ATOM 677 CA GLY A 47 28.654 13.379 19.977 1.00 1.00 C ATOM 678 C GLY A 47 27.512 13.136 18.996 1.00 1.00 C ATOM 679 O GLY A 47 26.340 13.181 19.369 1.00 1.00 O ATOM 0 H GLY A 47 29.907 12.089 18.893 1.00 1.00 H new ATOM 0 HA2 GLY A 47 28.473 12.823 20.897 1.00 1.00 H new ATOM 0 HA3 GLY A 47 28.691 14.435 20.244 1.00 1.00 H new ATOM 683 N LEU A 48 27.863 12.878 17.741 1.00 1.00 N ATOM 684 CA LEU A 48 26.858 12.630 16.712 1.00 1.00 C ATOM 685 C LEU A 48 26.439 11.163 16.719 1.00 1.00 C ATOM 686 O LEU A 48 25.497 10.773 16.029 1.00 1.00 O ATOM 687 CB LEU A 48 27.421 12.995 15.334 1.00 1.00 C ATOM 688 CG LEU A 48 27.360 14.515 15.131 1.00 1.00 C ATOM 689 CD1 LEU A 48 25.905 14.981 14.986 1.00 1.00 C ATOM 690 CD2 LEU A 48 27.995 15.211 16.337 1.00 1.00 C ATOM 0 H LEU A 48 28.828 12.835 17.413 1.00 1.00 H new ATOM 0 HA LEU A 48 25.986 13.248 16.924 1.00 1.00 H new ATOM 0 HB2 LEU A 48 28.451 12.649 15.249 1.00 1.00 H new ATOM 0 HB3 LEU A 48 26.850 12.492 14.553 1.00 1.00 H new ATOM 0 HG LEU A 48 27.903 14.771 14.221 1.00 1.00 H new ATOM 0 HD11 LEU A 48 25.881 16.061 14.843 1.00 1.00 H new ATOM 0 HD12 LEU A 48 25.450 14.491 14.125 1.00 1.00 H new ATOM 0 HD13 LEU A 48 25.349 14.722 15.887 1.00 1.00 H new ATOM 0 HD21 LEU A 48 27.954 16.291 16.197 1.00 1.00 H new ATOM 0 HD22 LEU A 48 27.450 14.941 17.241 1.00 1.00 H new ATOM 0 HD23 LEU A 48 29.034 14.897 16.433 1.00 1.00 H new ATOM 702 N VAL A 49 27.145 10.354 17.502 1.00 1.00 N ATOM 703 CA VAL A 49 26.836 8.931 17.591 1.00 1.00 C ATOM 704 C VAL A 49 26.040 8.632 18.857 1.00 1.00 C ATOM 705 O VAL A 49 25.625 7.495 19.085 1.00 1.00 O ATOM 706 CB VAL A 49 28.130 8.115 17.595 1.00 1.00 C ATOM 707 CG1 VAL A 49 28.824 8.252 16.238 1.00 1.00 C ATOM 708 CG2 VAL A 49 29.057 8.636 18.696 1.00 1.00 C ATOM 0 H VAL A 49 27.929 10.656 18.080 1.00 1.00 H new ATOM 0 HA VAL A 49 26.235 8.655 16.725 1.00 1.00 H new ATOM 0 HB VAL A 49 27.898 7.066 17.780 1.00 1.00 H new ATOM 0 HG11 VAL A 49 29.746 7.671 16.241 1.00 1.00 H new ATOM 0 HG12 VAL A 49 28.164 7.882 15.453 1.00 1.00 H new ATOM 0 HG13 VAL A 49 29.057 9.301 16.053 1.00 1.00 H new ATOM 0 HG21 VAL A 49 29.979 8.055 18.700 1.00 1.00 H new ATOM 0 HG22 VAL A 49 29.289 9.685 18.510 1.00 1.00 H new ATOM 0 HG23 VAL A 49 28.563 8.540 19.663 1.00 1.00 H new ATOM 718 N LEU A 50 25.832 9.658 19.676 1.00 1.00 N ATOM 719 CA LEU A 50 25.084 9.493 20.919 1.00 1.00 C ATOM 720 C LEU A 50 24.090 10.636 21.104 1.00 1.00 C ATOM 721 O LEU A 50 23.374 10.691 22.103 1.00 1.00 O ATOM 722 CB LEU A 50 26.047 9.454 22.106 1.00 1.00 C ATOM 723 CG LEU A 50 26.787 10.789 22.209 1.00 1.00 C ATOM 724 CD1 LEU A 50 26.211 11.605 23.367 1.00 1.00 C ATOM 725 CD2 LEU A 50 28.274 10.529 22.460 1.00 1.00 C ATOM 0 H LEU A 50 26.168 10.606 19.504 1.00 1.00 H new ATOM 0 HA LEU A 50 24.533 8.554 20.867 1.00 1.00 H new ATOM 0 HB2 LEU A 50 25.498 9.259 23.027 1.00 1.00 H new ATOM 0 HB3 LEU A 50 26.761 8.639 21.982 1.00 1.00 H new ATOM 0 HG LEU A 50 26.666 11.344 21.279 1.00 1.00 H new ATOM 0 HD11 LEU A 50 26.739 12.556 23.440 1.00 1.00 H new ATOM 0 HD12 LEU A 50 25.152 11.790 23.190 1.00 1.00 H new ATOM 0 HD13 LEU A 50 26.332 11.051 24.298 1.00 1.00 H new ATOM 0 HD21 LEU A 50 28.802 11.480 22.534 1.00 1.00 H new ATOM 0 HD22 LEU A 50 28.394 9.974 23.390 1.00 1.00 H new ATOM 0 HD23 LEU A 50 28.686 9.948 21.635 1.00 1.00 H new ATOM 737 N TRP A 51 24.052 11.545 20.135 1.00 1.00 N ATOM 738 CA TRP A 51 23.140 12.681 20.203 1.00 1.00 C ATOM 739 C TRP A 51 21.757 12.287 19.695 1.00 1.00 C ATOM 740 O TRP A 51 20.825 12.107 20.480 1.00 1.00 O ATOM 741 CB TRP A 51 23.682 13.840 19.365 1.00 1.00 C ATOM 742 CG TRP A 51 22.552 14.728 18.955 1.00 1.00 C ATOM 743 CD1 TRP A 51 21.753 15.410 19.808 1.00 1.00 C ATOM 744 CD2 TRP A 51 22.081 15.043 17.613 1.00 1.00 C ATOM 745 NE1 TRP A 51 20.822 16.124 19.075 1.00 1.00 N ATOM 746 CE2 TRP A 51 20.983 15.929 17.717 1.00 1.00 C ATOM 747 CE3 TRP A 51 22.496 14.649 16.329 1.00 1.00 C ATOM 748 CZ2 TRP A 51 20.320 16.408 16.586 1.00 1.00 C ATOM 749 CZ3 TRP A 51 21.831 15.128 15.188 1.00 1.00 C ATOM 750 CH2 TRP A 51 20.746 16.006 15.317 1.00 1.00 C ATOM 0 H TRP A 51 24.637 11.518 19.300 1.00 1.00 H new ATOM 0 HA TRP A 51 23.058 12.995 21.244 1.00 1.00 H new ATOM 0 HB2 TRP A 51 24.414 14.407 19.939 1.00 1.00 H new ATOM 0 HB3 TRP A 51 24.196 13.457 18.484 1.00 1.00 H new ATOM 0 HD1 TRP A 51 21.830 15.399 20.885 1.00 1.00 H new ATOM 0 HE1 TRP A 51 20.105 16.721 19.487 1.00 1.00 H new ATOM 0 HE3 TRP A 51 23.332 13.974 16.219 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 19.484 17.084 16.691 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 22.157 14.818 14.206 1.00 1.00 H new ATOM 0 HH2 TRP A 51 20.239 16.372 14.436 1.00 1.00 H new ATOM 761 N THR A 52 21.633 12.154 18.379 1.00 1.00 N ATOM 762 CA THR A 52 20.359 11.778 17.777 1.00 1.00 C ATOM 763 C THR A 52 19.745 10.595 18.517 1.00 1.00 C ATOM 764 O THR A 52 18.560 10.603 18.848 1.00 1.00 O ATOM 765 CB THR A 52 20.565 11.412 16.306 1.00 1.00 C ATOM 766 OG1 THR A 52 19.635 10.403 15.937 1.00 1.00 O ATOM 767 CG2 THR A 52 21.990 10.896 16.101 1.00 1.00 C ATOM 0 H THR A 52 22.392 12.300 17.713 1.00 1.00 H new ATOM 0 HA THR A 52 19.680 12.628 17.848 1.00 1.00 H new ATOM 0 HB THR A 52 20.409 12.295 15.686 1.00 1.00 H new ATOM 0 HG1 THR A 52 18.967 10.781 15.328 1.00 1.00 H new ATOM 0 HG21 THR A 52 22.135 10.636 15.053 1.00 1.00 H new ATOM 0 HG22 THR A 52 22.702 11.671 16.384 1.00 1.00 H new ATOM 0 HG23 THR A 52 22.150 10.013 16.720 1.00 1.00 H new ATOM 775 N VAL A 53 20.561 9.578 18.773 1.00 1.00 N ATOM 776 CA VAL A 53 20.088 8.390 19.476 1.00 1.00 C ATOM 777 C VAL A 53 19.454 8.772 20.809 1.00 1.00 C ATOM 778 O VAL A 53 18.647 8.024 21.361 1.00 1.00 O ATOM 779 CB VAL A 53 21.254 7.430 19.720 1.00 1.00 C ATOM 780 CG1 VAL A 53 20.775 6.251 20.569 1.00 1.00 C ATOM 781 CG2 VAL A 53 21.776 6.912 18.378 1.00 1.00 C ATOM 0 H VAL A 53 21.545 9.551 18.507 1.00 1.00 H new ATOM 0 HA VAL A 53 19.336 7.900 18.857 1.00 1.00 H new ATOM 0 HB VAL A 53 22.053 7.954 20.244 1.00 1.00 H new ATOM 0 HG11 VAL A 53 21.605 5.567 20.743 1.00 1.00 H new ATOM 0 HG12 VAL A 53 20.401 6.619 21.525 1.00 1.00 H new ATOM 0 HG13 VAL A 53 19.976 5.726 20.045 1.00 1.00 H new ATOM 0 HG21 VAL A 53 22.607 6.228 18.550 1.00 1.00 H new ATOM 0 HG22 VAL A 53 20.977 6.387 17.855 1.00 1.00 H new ATOM 0 HG23 VAL A 53 22.117 7.751 17.772 1.00 1.00 H new ATOM 791 N PHE A 54 19.823 9.943 21.321 1.00 1.00 N ATOM 792 CA PHE A 54 19.283 10.413 22.591 1.00 1.00 C ATOM 793 C PHE A 54 17.952 11.127 22.375 1.00 1.00 C ATOM 794 O PHE A 54 17.508 11.901 23.224 1.00 1.00 O ATOM 795 CB PHE A 54 20.275 11.368 23.258 1.00 1.00 C ATOM 796 CG PHE A 54 20.553 10.902 24.666 1.00 1.00 C ATOM 797 CD1 PHE A 54 19.638 11.176 25.689 1.00 1.00 C ATOM 798 CD2 PHE A 54 21.728 10.195 24.950 1.00 1.00 C ATOM 799 CE1 PHE A 54 19.896 10.743 26.995 1.00 1.00 C ATOM 800 CE2 PHE A 54 21.986 9.762 26.256 1.00 1.00 C ATOM 801 CZ PHE A 54 21.070 10.035 27.279 1.00 1.00 C ATOM 0 H PHE A 54 20.488 10.578 20.880 1.00 1.00 H new ATOM 0 HA PHE A 54 19.119 9.551 23.237 1.00 1.00 H new ATOM 0 HB2 PHE A 54 21.202 11.404 22.686 1.00 1.00 H new ATOM 0 HB3 PHE A 54 19.869 12.380 23.272 1.00 1.00 H new ATOM 0 HD1 PHE A 54 18.732 11.722 25.471 1.00 1.00 H new ATOM 0 HD2 PHE A 54 22.435 9.984 24.161 1.00 1.00 H new ATOM 0 HE1 PHE A 54 19.189 10.955 27.784 1.00 1.00 H new ATOM 0 HE2 PHE A 54 22.892 9.217 26.475 1.00 1.00 H new ATOM 0 HZ PHE A 54 21.269 9.700 28.286 1.00 1.00 H new ATOM 811 N ARG A 55 17.322 10.862 21.235 1.00 1.00 N ATOM 812 CA ARG A 55 16.041 11.483 20.917 1.00 1.00 C ATOM 813 C ARG A 55 15.067 10.448 20.362 1.00 1.00 C ATOM 814 O ARG A 55 13.857 10.548 20.565 1.00 1.00 O ATOM 815 CB ARG A 55 16.241 12.599 19.889 1.00 1.00 C ATOM 816 CG ARG A 55 16.876 13.813 20.571 1.00 1.00 C ATOM 817 CD ARG A 55 17.963 14.397 19.667 1.00 1.00 C ATOM 818 NE ARG A 55 18.323 15.738 20.111 1.00 1.00 N ATOM 819 CZ ARG A 55 19.118 15.924 21.160 1.00 1.00 C ATOM 820 NH1 ARG A 55 19.589 14.896 21.813 1.00 1.00 N ATOM 821 NH2 ARG A 55 19.426 17.135 21.539 1.00 1.00 N ATOM 0 H ARG A 55 17.675 10.226 20.520 1.00 1.00 H new ATOM 0 HA ARG A 55 15.626 11.903 21.833 1.00 1.00 H new ATOM 0 HB2 ARG A 55 16.879 12.250 19.077 1.00 1.00 H new ATOM 0 HB3 ARG A 55 15.284 12.876 19.446 1.00 1.00 H new ATOM 0 HG2 ARG A 55 16.116 14.567 20.777 1.00 1.00 H new ATOM 0 HG3 ARG A 55 17.304 13.522 21.530 1.00 1.00 H new ATOM 0 HD2 ARG A 55 18.842 13.753 19.682 1.00 1.00 H new ATOM 0 HD3 ARG A 55 17.610 14.430 18.636 1.00 1.00 H new ATOM 0 HE ARG A 55 17.959 16.547 19.608 1.00 1.00 H new ATOM 0 HH11 ARG A 55 19.347 13.950 21.518 1.00 1.00 H new ATOM 0 HH12 ARG A 55 20.199 15.039 22.618 1.00 1.00 H new ATOM 0 HH21 ARG A 55 19.057 17.938 21.030 1.00 1.00 H new ATOM 0 HH22 ARG A 55 20.036 17.278 22.344 1.00 1.00 H new ATOM 835 N LYS A 56 15.604 9.454 19.661 1.00 1.00 N ATOM 836 CA LYS A 56 14.773 8.404 19.082 1.00 1.00 C ATOM 837 C LYS A 56 14.839 7.138 19.930 1.00 1.00 C ATOM 838 O LYS A 56 14.373 6.077 19.515 1.00 1.00 O ATOM 839 CB LYS A 56 15.238 8.094 17.660 1.00 1.00 C ATOM 840 CG LYS A 56 16.720 7.743 17.672 1.00 1.00 C ATOM 841 CD LYS A 56 17.473 8.700 16.743 1.00 1.00 C ATOM 842 CE LYS A 56 16.977 8.517 15.308 1.00 1.00 C ATOM 843 NZ LYS A 56 18.131 8.205 14.419 1.00 1.00 N ATOM 0 H LYS A 56 16.603 9.354 19.481 1.00 1.00 H new ATOM 0 HA LYS A 56 13.742 8.756 19.057 1.00 1.00 H new ATOM 0 HB2 LYS A 56 14.661 7.265 17.251 1.00 1.00 H new ATOM 0 HB3 LYS A 56 15.063 8.954 17.014 1.00 1.00 H new ATOM 0 HG2 LYS A 56 17.115 7.816 18.685 1.00 1.00 H new ATOM 0 HG3 LYS A 56 16.864 6.713 17.347 1.00 1.00 H new ATOM 0 HD2 LYS A 56 17.319 9.730 17.063 1.00 1.00 H new ATOM 0 HD3 LYS A 56 18.544 8.507 16.796 1.00 1.00 H new ATOM 0 HE2 LYS A 56 16.243 7.712 15.265 1.00 1.00 H new ATOM 0 HE3 LYS A 56 16.476 9.423 14.967 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 17.858 8.363 13.428 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 18.932 8.823 14.660 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 18.409 7.211 14.547 1.00 1.00 H new ATOM 857 N LYS A 57 15.421 7.257 21.118 1.00 1.00 N ATOM 858 CA LYS A 57 15.544 6.117 22.016 1.00 1.00 C ATOM 859 C LYS A 57 14.166 5.580 22.387 1.00 1.00 C ATOM 860 O LYS A 57 13.954 4.369 22.439 1.00 1.00 O ATOM 861 CB LYS A 57 16.297 6.540 23.283 1.00 1.00 C ATOM 862 CG LYS A 57 16.553 5.323 24.179 1.00 1.00 C ATOM 863 CD LYS A 57 17.471 4.324 23.465 1.00 1.00 C ATOM 864 CE LYS A 57 18.377 3.640 24.491 1.00 1.00 C ATOM 865 NZ LYS A 57 19.476 4.569 24.879 1.00 1.00 N ATOM 0 H LYS A 57 15.813 8.127 21.479 1.00 1.00 H new ATOM 0 HA LYS A 57 16.100 5.328 21.510 1.00 1.00 H new ATOM 0 HB2 LYS A 57 17.244 7.007 23.013 1.00 1.00 H new ATOM 0 HB3 LYS A 57 15.717 7.286 23.827 1.00 1.00 H new ATOM 0 HG2 LYS A 57 17.009 5.642 25.116 1.00 1.00 H new ATOM 0 HG3 LYS A 57 15.608 4.843 24.432 1.00 1.00 H new ATOM 0 HD2 LYS A 57 16.875 3.580 22.937 1.00 1.00 H new ATOM 0 HD3 LYS A 57 18.074 4.839 22.717 1.00 1.00 H new ATOM 0 HE2 LYS A 57 17.799 3.356 25.370 1.00 1.00 H new ATOM 0 HE3 LYS A 57 18.792 2.723 24.072 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 20.342 4.024 25.066 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 19.651 5.242 24.105 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 19.203 5.091 25.736 1.00 1.00 H new ATOM 879 N GLY A 58 13.231 6.489 22.644 1.00 1.00 N ATOM 880 CA GLY A 58 11.875 6.096 23.009 1.00 1.00 C ATOM 881 C GLY A 58 11.860 5.373 24.351 1.00 1.00 C ATOM 882 O GLY A 58 11.036 4.487 24.581 1.00 1.00 O ATOM 0 H GLY A 58 13.386 7.496 22.607 1.00 1.00 H new ATOM 0 HA2 GLY A 58 11.238 6.979 23.060 1.00 1.00 H new ATOM 0 HA3 GLY A 58 11.460 5.447 22.237 1.00 1.00 H new ATOM 886 N HIS A 59 12.778 5.755 25.233 1.00 1.00 N ATOM 887 CA HIS A 59 12.862 5.135 26.551 1.00 1.00 C ATOM 888 C HIS A 59 13.264 3.668 26.429 1.00 1.00 C ATOM 889 O HIS A 59 13.841 3.255 25.422 1.00 1.00 O ATOM 890 CB HIS A 59 11.511 5.236 27.262 1.00 1.00 C ATOM 891 CG HIS A 59 10.820 6.507 26.848 1.00 1.00 C ATOM 892 ND1 HIS A 59 11.307 7.736 26.476 1.00 1.00 N flip ATOM 893 CD2 HIS A 59 9.439 6.610 26.783 1.00 1.00 C flip ATOM 894 CE1 HIS A 59 10.247 8.589 26.184 1.00 1.00 C flip ATOM 895 NE2 HIS A 59 9.145 7.861 26.386 1.00 1.00 N flip ATOM 0 H HIS A 59 13.469 6.485 25.061 1.00 1.00 H new ATOM 0 HA HIS A 59 13.620 5.661 27.131 1.00 1.00 H new ATOM 0 HB2 HIS A 59 10.891 4.375 27.012 1.00 1.00 H new ATOM 0 HB3 HIS A 59 11.655 5.223 28.342 1.00 1.00 H new ATOM 0 HD2 HIS A 59 8.729 5.828 27.010 1.00 1.00 H new ATOM 0 HE1 HIS A 59 10.303 9.619 25.863 1.00 1.00 H new ATOM 0 HE2 HIS A 59 8.196 8.211 26.255 1.00 1.00 H new ATOM 903 N HIS A 60 12.960 2.888 27.460 1.00 1.00 N ATOM 904 CA HIS A 60 13.296 1.469 27.457 1.00 1.00 C ATOM 905 C HIS A 60 12.981 0.846 26.100 1.00 1.00 C ATOM 906 O HIS A 60 11.817 0.721 25.720 1.00 1.00 O ATOM 907 CB HIS A 60 12.509 0.743 28.549 1.00 1.00 C ATOM 908 CG HIS A 60 13.308 -0.428 29.050 1.00 1.00 C ATOM 909 ND1 HIS A 60 14.400 -0.272 29.890 1.00 1.00 N ATOM 910 CD2 HIS A 60 13.187 -1.779 28.839 1.00 1.00 C ATOM 911 CE1 HIS A 60 14.889 -1.498 30.151 1.00 1.00 C ATOM 912 NE2 HIS A 60 14.187 -2.453 29.536 1.00 1.00 N ATOM 0 H HIS A 60 12.485 3.211 28.303 1.00 1.00 H new ATOM 0 HA HIS A 60 14.364 1.368 27.651 1.00 1.00 H new ATOM 0 HB2 HIS A 60 12.291 1.426 29.370 1.00 1.00 H new ATOM 0 HB3 HIS A 60 11.551 0.402 28.156 1.00 1.00 H new ATOM 0 HD2 HIS A 60 12.432 -2.248 28.226 1.00 1.00 H new ATOM 0 HE1 HIS A 60 15.745 -1.687 30.781 1.00 1.00 H new ATOM 0 HE2 HIS A 60 14.348 -3.460 29.569 1.00 1.00 H new ATOM 920 N HIS A 61 14.026 0.460 25.375 1.00 1.00 N ATOM 921 CA HIS A 61 13.847 -0.149 24.062 1.00 1.00 C ATOM 922 C HIS A 61 13.159 -1.504 24.188 1.00 1.00 C ATOM 923 O HIS A 61 13.748 -2.468 24.673 1.00 1.00 O ATOM 924 CB HIS A 61 15.205 -0.326 23.381 1.00 1.00 C ATOM 925 CG HIS A 61 15.001 -0.842 21.982 1.00 1.00 C ATOM 926 ND1 HIS A 61 15.820 -1.812 21.426 1.00 1.00 N ATOM 927 CD2 HIS A 61 14.076 -0.531 21.016 1.00 1.00 C ATOM 928 CE1 HIS A 61 15.376 -2.049 20.177 1.00 1.00 C ATOM 929 NE2 HIS A 61 14.315 -1.296 19.878 1.00 1.00 N ATOM 0 H HIS A 61 14.997 0.557 25.671 1.00 1.00 H new ATOM 0 HA HIS A 61 13.220 0.508 23.460 1.00 1.00 H new ATOM 0 HB2 HIS A 61 15.738 0.625 23.355 1.00 1.00 H new ATOM 0 HB3 HIS A 61 15.821 -1.022 23.950 1.00 1.00 H new ATOM 0 HD2 HIS A 61 13.284 0.196 21.123 1.00 1.00 H new ATOM 0 HE1 HIS A 61 15.824 -2.761 19.500 1.00 1.00 H new ATOM 0 HE2 HIS A 61 13.791 -1.284 19.003 1.00 1.00 H new ATOM 937 N HIS A 62 11.906 -1.568 23.747 1.00 1.00 N ATOM 938 CA HIS A 62 11.145 -2.811 23.816 1.00 1.00 C ATOM 939 C HIS A 62 11.705 -3.836 22.836 1.00 1.00 C ATOM 940 O HIS A 62 12.372 -3.481 21.863 1.00 1.00 O ATOM 941 CB HIS A 62 9.674 -2.541 23.491 1.00 1.00 C ATOM 942 CG HIS A 62 9.502 -2.435 22.000 1.00 1.00 C ATOM 943 ND1 HIS A 62 8.466 -3.064 21.330 1.00 1.00 N ATOM 944 CD2 HIS A 62 10.226 -1.776 21.038 1.00 1.00 C ATOM 945 CE1 HIS A 62 8.592 -2.774 20.022 1.00 1.00 C ATOM 946 NE2 HIS A 62 9.649 -1.991 19.789 1.00 1.00 N ATOM 0 H HIS A 62 11.400 -0.781 23.341 1.00 1.00 H new ATOM 0 HA HIS A 62 11.226 -3.210 24.827 1.00 1.00 H new ATOM 0 HB2 HIS A 62 9.050 -3.344 23.884 1.00 1.00 H new ATOM 0 HB3 HIS A 62 9.347 -1.619 23.972 1.00 1.00 H new ATOM 0 HD2 HIS A 62 11.109 -1.181 21.222 1.00 1.00 H new ATOM 0 HE1 HIS A 62 7.921 -3.131 19.255 1.00 1.00 H new ATOM 0 HE2 HIS A 62 9.965 -1.629 18.890 1.00 1.00 H new ATOM 954 N HIS A 63 11.431 -5.110 23.098 1.00 1.00 N ATOM 955 CA HIS A 63 11.914 -6.179 22.233 1.00 1.00 C ATOM 956 C HIS A 63 11.070 -7.437 22.414 1.00 1.00 C ATOM 957 O HIS A 63 11.593 -8.506 22.727 1.00 1.00 O ATOM 958 CB HIS A 63 13.376 -6.493 22.554 1.00 1.00 C ATOM 959 CG HIS A 63 14.023 -7.145 21.365 1.00 1.00 C ATOM 960 ND1 HIS A 63 14.527 -8.435 21.412 1.00 1.00 N ATOM 961 CD2 HIS A 63 14.256 -6.699 20.087 1.00 1.00 C ATOM 962 CE1 HIS A 63 15.033 -8.719 20.198 1.00 1.00 C ATOM 963 NE2 HIS A 63 14.894 -7.694 19.352 1.00 1.00 N ATOM 0 H HIS A 63 10.881 -5.425 23.897 1.00 1.00 H new ATOM 0 HA HIS A 63 11.834 -5.846 21.198 1.00 1.00 H new ATOM 0 HB2 HIS A 63 13.907 -5.577 22.813 1.00 1.00 H new ATOM 0 HB3 HIS A 63 13.435 -7.152 23.420 1.00 1.00 H new ATOM 0 HD2 HIS A 63 13.985 -5.724 19.710 1.00 1.00 H new ATOM 0 HE1 HIS A 63 15.495 -9.660 19.939 1.00 1.00 H new ATOM 0 HE2 HIS A 63 15.191 -7.650 18.377 1.00 1.00 H new ATOM 971 N HIS A 64 9.763 -7.300 22.216 1.00 1.00 N ATOM 972 CA HIS A 64 8.857 -8.433 22.360 1.00 1.00 C ATOM 973 C HIS A 64 9.380 -9.640 21.591 1.00 1.00 C ATOM 974 O HIS A 64 9.359 -9.597 20.371 1.00 1.00 O ATOM 975 CB HIS A 64 7.466 -8.059 21.842 1.00 1.00 C ATOM 976 CG HIS A 64 6.924 -6.909 22.645 1.00 1.00 C ATOM 977 ND1 HIS A 64 7.292 -5.595 22.396 1.00 1.00 N ATOM 978 CD2 HIS A 64 6.041 -6.858 23.695 1.00 1.00 C ATOM 979 CE1 HIS A 64 6.640 -4.817 23.278 1.00 1.00 C ATOM 980 NE2 HIS A 64 5.862 -5.536 24.092 1.00 1.00 N ATOM 981 OXT HIS A 64 9.796 -10.592 22.231 1.00 1.00 O ATOM 0 H HIS A 64 9.311 -6.423 21.957 1.00 1.00 H new ATOM 0 HA HIS A 64 8.794 -8.690 23.417 1.00 1.00 H new ATOM 0 HB2 HIS A 64 7.520 -7.787 20.788 1.00 1.00 H new ATOM 0 HB3 HIS A 64 6.796 -8.916 21.916 1.00 1.00 H new ATOM 0 HD1 HIS A 64 7.939 -5.277 21.675 1.00 1.00 H new ATOM 0 HD2 HIS A 64 5.559 -7.713 24.145 1.00 1.00 H new ATOM 0 HE1 HIS A 64 6.734 -3.742 23.323 1.00 1.00 H new TER 989 HIS A 64