USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 338 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 35 THR OG1 : rot 180:sc= 0.488 USER MOD Set 1.2: A 38 GLN : amide:sc= 1.19 X(o=1.7,f=1.4) USER MOD Set 2.1: A 11 GLN : amide:sc= -4.11! K(o=-8!,f=-2.7) USER MOD Set 2.2: A 12 GLN : amide:sc= -3.27! K(o=-8!,f=-3.2) USER MOD Set 2.3: A 36 MET CE :methyl -138:sc= -0.643 (180deg=-2.52) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -13:sc= 0.793 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 14 GLN : amide:sc= -1.12 K(o=-1.1,f=-0.57) USER MOD Single : A 15 GLN : amide:sc= -0.529 X(o=-0.53,f=-0.51) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -152:sc= -0.0661 (180deg=-0.491) USER MOD Single : A 22 THR OG1 : rot 37:sc= 0.101 USER MOD Single : A 25 HIS : no HD1:sc= -16.3! C(o=-16!,f=-15!) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -1.72! K(o=-1.7!,f=-0.65) USER MOD Single : A 33 THR OG1 : rot -78:sc= 0.233 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 98:sc= 0.295 USER MOD Single : A 42 TYR OH : rot 180:sc= -2.21 USER MOD Single : A 45 THR OG1 : rot -65:sc= -0.0749 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=-0.067) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.659 21.347 7.975 1.00 0.00 N ATOM 2 CA GLY A 1 -10.430 22.041 6.957 1.00 0.00 C ATOM 3 C GLY A 1 -11.401 21.086 6.259 1.00 0.00 C ATOM 4 O GLY A 1 -12.614 21.279 6.314 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.008 22.016 8.434 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.304 20.948 8.687 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.113 20.580 7.534 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.985 22.861 7.412 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.756 22.481 6.222 1.00 0.00 H new ATOM 8 N SER A 2 -10.830 20.076 5.619 1.00 0.00 N ATOM 9 CA SER A 2 -11.630 19.091 4.911 1.00 0.00 C ATOM 10 C SER A 2 -10.824 17.805 4.715 1.00 0.00 C ATOM 11 O SER A 2 -9.681 17.848 4.262 1.00 0.00 O ATOM 12 CB SER A 2 -12.103 19.632 3.561 1.00 0.00 C ATOM 13 OG SER A 2 -12.914 20.795 3.706 1.00 0.00 O ATOM 0 H SER A 2 -9.823 19.919 5.576 1.00 0.00 H new ATOM 0 HA SER A 2 -12.512 18.871 5.512 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.238 19.868 2.942 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.667 18.860 3.038 1.00 0.00 H new ATOM 0 HG SER A 2 -13.173 20.898 4.645 1.00 0.00 H new ATOM 19 N SER A 3 -11.451 16.692 5.065 1.00 0.00 N ATOM 20 CA SER A 3 -10.806 15.396 4.932 1.00 0.00 C ATOM 21 C SER A 3 -11.558 14.539 3.912 1.00 0.00 C ATOM 22 O SER A 3 -12.787 14.519 3.899 1.00 0.00 O ATOM 23 CB SER A 3 -10.734 14.677 6.281 1.00 0.00 C ATOM 24 OG SER A 3 -9.420 14.206 6.565 1.00 0.00 O ATOM 0 H SER A 3 -12.399 16.660 5.441 1.00 0.00 H new ATOM 0 HA SER A 3 -9.787 15.555 4.581 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.054 15.356 7.071 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.428 13.837 6.282 1.00 0.00 H new ATOM 0 HG SER A 3 -9.415 13.755 7.435 1.00 0.00 H new ATOM 30 N GLY A 4 -10.787 13.852 3.082 1.00 0.00 N ATOM 31 CA GLY A 4 -11.365 12.996 2.060 1.00 0.00 C ATOM 32 C GLY A 4 -10.291 12.499 1.089 1.00 0.00 C ATOM 33 O GLY A 4 -9.192 13.049 1.040 1.00 0.00 O ATOM 0 H GLY A 4 -9.767 13.871 3.096 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.858 12.145 2.530 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.131 13.545 1.511 1.00 0.00 H new ATOM 37 N SER A 5 -10.648 11.465 0.342 1.00 0.00 N ATOM 38 CA SER A 5 -9.729 10.889 -0.625 1.00 0.00 C ATOM 39 C SER A 5 -10.440 9.811 -1.445 1.00 0.00 C ATOM 40 O SER A 5 -11.244 9.049 -0.910 1.00 0.00 O ATOM 41 CB SER A 5 -8.497 10.303 0.068 1.00 0.00 C ATOM 42 OG SER A 5 -8.815 9.142 0.830 1.00 0.00 O ATOM 0 H SER A 5 -11.560 11.011 0.387 1.00 0.00 H new ATOM 0 HA SER A 5 -9.394 11.682 -1.293 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.746 10.051 -0.680 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.056 11.056 0.721 1.00 0.00 H new ATOM 0 HG SER A 5 -8.002 8.797 1.255 1.00 0.00 H new ATOM 48 N SER A 6 -10.118 9.780 -2.730 1.00 0.00 N ATOM 49 CA SER A 6 -10.716 8.808 -3.628 1.00 0.00 C ATOM 50 C SER A 6 -9.737 8.463 -4.752 1.00 0.00 C ATOM 51 O SER A 6 -8.969 9.315 -5.195 1.00 0.00 O ATOM 52 CB SER A 6 -12.030 9.332 -4.211 1.00 0.00 C ATOM 53 OG SER A 6 -12.867 8.276 -4.675 1.00 0.00 O ATOM 0 H SER A 6 -9.450 10.413 -3.170 1.00 0.00 H new ATOM 0 HA SER A 6 -10.937 7.906 -3.058 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.560 9.907 -3.452 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.815 10.013 -5.035 1.00 0.00 H new ATOM 0 HG SER A 6 -13.696 8.651 -5.038 1.00 0.00 H new ATOM 59 N GLY A 7 -9.797 7.210 -5.182 1.00 0.00 N ATOM 60 CA GLY A 7 -8.925 6.742 -6.245 1.00 0.00 C ATOM 61 C GLY A 7 -7.523 6.440 -5.712 1.00 0.00 C ATOM 62 O GLY A 7 -6.680 7.332 -5.630 1.00 0.00 O ATOM 0 H GLY A 7 -10.436 6.506 -4.813 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.347 5.845 -6.698 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.865 7.496 -7.029 1.00 0.00 H new ATOM 66 N VAL A 8 -7.316 5.178 -5.364 1.00 0.00 N ATOM 67 CA VAL A 8 -6.031 4.747 -4.841 1.00 0.00 C ATOM 68 C VAL A 8 -4.973 4.866 -5.939 1.00 0.00 C ATOM 69 O VAL A 8 -5.198 5.523 -6.955 1.00 0.00 O ATOM 70 CB VAL A 8 -6.146 3.332 -4.272 1.00 0.00 C ATOM 71 CG1 VAL A 8 -5.946 2.283 -5.367 1.00 0.00 C ATOM 72 CG2 VAL A 8 -5.157 3.121 -3.123 1.00 0.00 C ATOM 0 H VAL A 8 -8.017 4.440 -5.434 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.718 5.389 -4.018 1.00 0.00 H new ATOM 0 HB VAL A 8 -7.153 3.212 -3.873 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -6.033 1.286 -4.936 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -6.706 2.412 -6.138 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.957 2.402 -5.809 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.259 2.107 -2.736 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.140 3.270 -3.486 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.366 3.836 -2.327 1.00 0.00 H new ATOM 82 N ASN A 9 -3.841 4.221 -5.698 1.00 0.00 N ATOM 83 CA ASN A 9 -2.747 4.246 -6.655 1.00 0.00 C ATOM 84 C ASN A 9 -2.356 2.811 -7.013 1.00 0.00 C ATOM 85 O ASN A 9 -1.887 2.060 -6.160 1.00 0.00 O ATOM 86 CB ASN A 9 -1.516 4.938 -6.066 1.00 0.00 C ATOM 87 CG ASN A 9 -1.246 6.269 -6.770 1.00 0.00 C ATOM 88 OD1 ASN A 9 -0.705 6.324 -7.863 1.00 0.00 O ATOM 89 ND2 ASN A 9 -1.651 7.335 -6.087 1.00 0.00 N ATOM 0 H ASN A 9 -3.657 3.678 -4.854 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.082 4.794 -7.536 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.666 5.110 -5.000 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.647 4.288 -6.164 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.516 8.269 -6.473 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.097 7.218 -5.177 1.00 0.00 H new ATOM 96 N GLN A 10 -2.563 2.473 -8.278 1.00 0.00 N ATOM 97 CA GLN A 10 -2.238 1.142 -8.760 1.00 0.00 C ATOM 98 C GLN A 10 -0.760 0.835 -8.514 1.00 0.00 C ATOM 99 O GLN A 10 -0.418 -0.245 -8.035 1.00 0.00 O ATOM 100 CB GLN A 10 -2.591 0.994 -10.241 1.00 0.00 C ATOM 101 CG GLN A 10 -4.097 0.802 -10.430 1.00 0.00 C ATOM 102 CD GLN A 10 -4.418 0.361 -11.860 1.00 0.00 C ATOM 103 OE1 GLN A 10 -3.544 0.056 -12.654 1.00 0.00 O ATOM 104 NE2 GLN A 10 -5.718 0.344 -12.141 1.00 0.00 N ATOM 0 H GLN A 10 -2.952 3.099 -8.983 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.836 0.419 -8.205 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.262 1.878 -10.787 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.057 0.143 -10.662 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.464 0.056 -9.725 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.617 1.734 -10.208 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.397 0.612 -11.429 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.036 0.063 -13.069 1.00 0.00 H new ATOM 113 N GLN A 11 0.077 1.804 -8.854 1.00 0.00 N ATOM 114 CA GLN A 11 1.511 1.651 -8.676 1.00 0.00 C ATOM 115 C GLN A 11 1.809 0.917 -7.367 1.00 0.00 C ATOM 116 O GLN A 11 2.217 -0.243 -7.380 1.00 0.00 O ATOM 117 CB GLN A 11 2.217 3.008 -8.717 1.00 0.00 C ATOM 118 CG GLN A 11 3.607 2.884 -9.343 1.00 0.00 C ATOM 119 CD GLN A 11 4.697 3.255 -8.336 1.00 0.00 C ATOM 120 OE1 GLN A 11 5.529 4.116 -8.571 1.00 0.00 O ATOM 121 NE2 GLN A 11 4.647 2.560 -7.204 1.00 0.00 N ATOM 0 H GLN A 11 -0.210 2.698 -9.252 1.00 0.00 H new ATOM 0 HA GLN A 11 1.897 1.052 -9.501 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.618 3.716 -9.290 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.304 3.408 -7.707 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.762 1.863 -9.693 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.676 3.534 -10.215 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.924 1.853 -7.071 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.332 2.734 -6.468 1.00 0.00 H new ATOM 130 N GLN A 12 1.593 1.624 -6.267 1.00 0.00 N ATOM 131 CA GLN A 12 1.833 1.054 -4.952 1.00 0.00 C ATOM 132 C GLN A 12 1.156 -0.313 -4.835 1.00 0.00 C ATOM 133 O GLN A 12 1.791 -1.293 -4.449 1.00 0.00 O ATOM 134 CB GLN A 12 1.353 2.000 -3.849 1.00 0.00 C ATOM 135 CG GLN A 12 2.345 3.145 -3.640 1.00 0.00 C ATOM 136 CD GLN A 12 1.988 4.348 -4.516 1.00 0.00 C ATOM 137 OE1 GLN A 12 1.158 5.174 -4.173 1.00 0.00 O ATOM 138 NE2 GLN A 12 2.659 4.400 -5.663 1.00 0.00 N ATOM 0 H GLN A 12 1.254 2.586 -6.260 1.00 0.00 H new ATOM 0 HA GLN A 12 2.907 0.918 -4.826 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.375 2.404 -4.112 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.230 1.446 -2.918 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.347 3.442 -2.591 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.353 2.805 -3.877 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.341 3.675 -5.888 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.492 5.165 -6.317 1.00 0.00 H new ATOM 147 N LEU A 13 -0.124 -0.335 -5.175 1.00 0.00 N ATOM 148 CA LEU A 13 -0.894 -1.566 -5.112 1.00 0.00 C ATOM 149 C LEU A 13 -0.111 -2.687 -5.798 1.00 0.00 C ATOM 150 O LEU A 13 0.272 -3.665 -5.157 1.00 0.00 O ATOM 151 CB LEU A 13 -2.295 -1.352 -5.689 1.00 0.00 C ATOM 152 CG LEU A 13 -3.114 -2.618 -5.948 1.00 0.00 C ATOM 153 CD1 LEU A 13 -4.117 -2.863 -4.818 1.00 0.00 C ATOM 154 CD2 LEU A 13 -3.796 -2.559 -7.316 1.00 0.00 C ATOM 0 H LEU A 13 -0.648 0.480 -5.495 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.044 -1.869 -4.076 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.855 -0.715 -5.005 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.200 -0.806 -6.628 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.432 -3.468 -5.964 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.686 -3.769 -5.027 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.582 -2.980 -3.876 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.798 -2.015 -4.746 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.372 -3.471 -7.475 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.463 -1.698 -7.353 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.040 -2.466 -8.096 1.00 0.00 H new ATOM 166 N GLN A 14 0.103 -2.509 -7.094 1.00 0.00 N ATOM 167 CA GLN A 14 0.833 -3.494 -7.874 1.00 0.00 C ATOM 168 C GLN A 14 2.224 -3.719 -7.277 1.00 0.00 C ATOM 169 O GLN A 14 2.647 -4.859 -7.092 1.00 0.00 O ATOM 170 CB GLN A 14 0.928 -3.070 -9.341 1.00 0.00 C ATOM 171 CG GLN A 14 0.197 -4.063 -10.247 1.00 0.00 C ATOM 172 CD GLN A 14 0.771 -5.472 -10.091 1.00 0.00 C ATOM 173 OE1 GLN A 14 1.789 -5.823 -10.666 1.00 0.00 O ATOM 174 NE2 GLN A 14 0.064 -6.259 -9.285 1.00 0.00 N ATOM 0 H GLN A 14 -0.216 -1.697 -7.623 1.00 0.00 H new ATOM 0 HA GLN A 14 0.286 -4.436 -7.837 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.499 -2.076 -9.464 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.975 -3.004 -9.637 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.865 -4.070 -10.003 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.283 -3.744 -11.286 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.779 -5.902 -8.835 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.365 -7.219 -9.117 1.00 0.00 H new ATOM 183 N GLN A 15 2.897 -2.613 -6.993 1.00 0.00 N ATOM 184 CA GLN A 15 4.231 -2.676 -6.420 1.00 0.00 C ATOM 185 C GLN A 15 4.250 -3.623 -5.219 1.00 0.00 C ATOM 186 O GLN A 15 5.001 -4.597 -5.204 1.00 0.00 O ATOM 187 CB GLN A 15 4.724 -1.282 -6.027 1.00 0.00 C ATOM 188 CG GLN A 15 5.194 -0.500 -7.255 1.00 0.00 C ATOM 189 CD GLN A 15 6.280 -1.267 -8.012 1.00 0.00 C ATOM 190 OE1 GLN A 15 7.367 -1.509 -7.514 1.00 0.00 O ATOM 191 NE2 GLN A 15 5.926 -1.636 -9.240 1.00 0.00 N ATOM 0 H GLN A 15 2.544 -1.669 -7.149 1.00 0.00 H new ATOM 0 HA GLN A 15 4.912 -3.067 -7.176 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.923 -0.736 -5.529 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.542 -1.370 -5.312 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.348 -0.312 -7.917 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.579 0.472 -6.946 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.999 -1.401 -9.596 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.581 -2.154 -9.826 1.00 0.00 H new ATOM 200 N LEU A 16 3.414 -3.304 -4.241 1.00 0.00 N ATOM 201 CA LEU A 16 3.326 -4.115 -3.039 1.00 0.00 C ATOM 202 C LEU A 16 2.863 -5.525 -3.412 1.00 0.00 C ATOM 203 O LEU A 16 3.519 -6.508 -3.071 1.00 0.00 O ATOM 204 CB LEU A 16 2.437 -3.432 -1.997 1.00 0.00 C ATOM 205 CG LEU A 16 2.816 -1.996 -1.630 1.00 0.00 C ATOM 206 CD1 LEU A 16 1.728 -1.343 -0.775 1.00 0.00 C ATOM 207 CD2 LEU A 16 4.186 -1.947 -0.949 1.00 0.00 C ATOM 0 H LEU A 16 2.792 -2.496 -4.257 1.00 0.00 H new ATOM 0 HA LEU A 16 4.307 -4.214 -2.574 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.412 -3.433 -2.367 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.449 -4.033 -1.088 1.00 0.00 H new ATOM 0 HG LEU A 16 2.893 -1.418 -2.551 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.023 -0.323 -0.528 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.790 -1.326 -1.330 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.595 -1.915 0.144 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.431 -0.915 -0.699 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.161 -2.545 -0.038 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.943 -2.346 -1.625 1.00 0.00 H new ATOM 219 N MET A 17 1.737 -5.579 -4.108 1.00 0.00 N ATOM 220 CA MET A 17 1.179 -6.852 -4.532 1.00 0.00 C ATOM 221 C MET A 17 2.262 -7.752 -5.131 1.00 0.00 C ATOM 222 O MET A 17 2.173 -8.976 -5.045 1.00 0.00 O ATOM 223 CB MET A 17 0.084 -6.609 -5.572 1.00 0.00 C ATOM 224 CG MET A 17 -1.226 -6.190 -4.901 1.00 0.00 C ATOM 225 SD MET A 17 -2.417 -7.515 -5.008 1.00 0.00 S ATOM 226 CE MET A 17 -3.092 -7.195 -6.629 1.00 0.00 C ATOM 0 H MET A 17 1.196 -4.761 -4.389 1.00 0.00 H new ATOM 0 HA MET A 17 0.758 -7.352 -3.660 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.404 -5.834 -6.268 1.00 0.00 H new ATOM 0 HB3 MET A 17 -0.076 -7.516 -6.156 1.00 0.00 H new ATOM 0 HG2 MET A 17 -1.044 -5.937 -3.857 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.621 -5.295 -5.382 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.857 -7.937 -6.857 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.535 -6.199 -6.649 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.297 -7.253 -7.372 1.00 0.00 H new ATOM 236 N ASP A 18 3.258 -7.112 -5.724 1.00 0.00 N ATOM 237 CA ASP A 18 4.356 -7.840 -6.337 1.00 0.00 C ATOM 238 C ASP A 18 5.213 -8.479 -5.242 1.00 0.00 C ATOM 239 O ASP A 18 5.536 -9.663 -5.314 1.00 0.00 O ATOM 240 CB ASP A 18 5.251 -6.903 -7.151 1.00 0.00 C ATOM 241 CG ASP A 18 5.895 -7.536 -8.386 1.00 0.00 C ATOM 242 OD1 ASP A 18 5.171 -7.675 -9.395 1.00 0.00 O ATOM 243 OD2 ASP A 18 7.097 -7.866 -8.293 1.00 0.00 O ATOM 0 H ASP A 18 3.328 -6.097 -5.793 1.00 0.00 H new ATOM 0 HA ASP A 18 3.932 -8.598 -6.996 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.659 -6.044 -7.468 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.040 -6.524 -6.502 1.00 0.00 H new ATOM 248 N MET A 19 5.556 -7.666 -4.253 1.00 0.00 N ATOM 249 CA MET A 19 6.369 -8.137 -3.145 1.00 0.00 C ATOM 250 C MET A 19 5.834 -9.462 -2.597 1.00 0.00 C ATOM 251 O MET A 19 6.601 -10.293 -2.112 1.00 0.00 O ATOM 252 CB MET A 19 6.372 -7.088 -2.031 1.00 0.00 C ATOM 253 CG MET A 19 7.313 -5.931 -2.372 1.00 0.00 C ATOM 254 SD MET A 19 8.571 -5.778 -1.115 1.00 0.00 S ATOM 255 CE MET A 19 7.556 -5.351 0.290 1.00 0.00 C ATOM 0 H MET A 19 5.285 -6.684 -4.196 1.00 0.00 H new ATOM 0 HA MET A 19 7.384 -8.298 -3.507 1.00 0.00 H new ATOM 0 HB2 MET A 19 5.361 -6.708 -1.881 1.00 0.00 H new ATOM 0 HB3 MET A 19 6.681 -7.549 -1.093 1.00 0.00 H new ATOM 0 HG2 MET A 19 7.777 -6.102 -3.343 1.00 0.00 H new ATOM 0 HG3 MET A 19 6.748 -5.002 -2.448 1.00 0.00 H new ATOM 0 HE1 MET A 19 8.139 -4.755 0.992 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.694 -4.775 -0.046 1.00 0.00 H new ATOM 0 HE3 MET A 19 7.215 -6.262 0.782 1.00 0.00 H new ATOM 265 N GLY A 20 4.521 -9.618 -2.692 1.00 0.00 N ATOM 266 CA GLY A 20 3.875 -10.827 -2.212 1.00 0.00 C ATOM 267 C GLY A 20 2.876 -10.510 -1.098 1.00 0.00 C ATOM 268 O GLY A 20 3.060 -10.928 0.044 1.00 0.00 O ATOM 0 H GLY A 20 3.888 -8.927 -3.094 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.361 -11.321 -3.037 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.628 -11.524 -1.843 1.00 0.00 H new ATOM 272 N PHE A 21 1.839 -9.773 -1.469 1.00 0.00 N ATOM 273 CA PHE A 21 0.810 -9.394 -0.515 1.00 0.00 C ATOM 274 C PHE A 21 -0.587 -9.627 -1.093 1.00 0.00 C ATOM 275 O PHE A 21 -0.729 -9.951 -2.272 1.00 0.00 O ATOM 276 CB PHE A 21 0.990 -7.901 -0.233 1.00 0.00 C ATOM 277 CG PHE A 21 2.072 -7.589 0.803 1.00 0.00 C ATOM 278 CD1 PHE A 21 2.119 -8.287 1.969 1.00 0.00 C ATOM 279 CD2 PHE A 21 2.987 -6.613 0.557 1.00 0.00 C ATOM 280 CE1 PHE A 21 3.124 -7.998 2.930 1.00 0.00 C ATOM 281 CE2 PHE A 21 3.991 -6.323 1.518 1.00 0.00 C ATOM 282 CZ PHE A 21 4.039 -7.022 2.684 1.00 0.00 C ATOM 0 H PHE A 21 1.689 -9.428 -2.417 1.00 0.00 H new ATOM 0 HA PHE A 21 0.903 -9.994 0.390 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.237 -7.393 -1.165 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.041 -7.490 0.113 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.392 -9.061 2.164 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.950 -6.059 -0.369 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.162 -8.553 3.856 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.717 -5.547 1.323 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.804 -6.802 3.414 1.00 0.00 H new ATOM 292 N THR A 22 -1.583 -9.454 -0.237 1.00 0.00 N ATOM 293 CA THR A 22 -2.964 -9.642 -0.649 1.00 0.00 C ATOM 294 C THR A 22 -3.574 -8.311 -1.094 1.00 0.00 C ATOM 295 O THR A 22 -3.482 -7.313 -0.381 1.00 0.00 O ATOM 296 CB THR A 22 -3.717 -10.298 0.510 1.00 0.00 C ATOM 297 OG1 THR A 22 -3.437 -9.458 1.626 1.00 0.00 O ATOM 298 CG2 THR A 22 -3.123 -11.652 0.904 1.00 0.00 C ATOM 0 H THR A 22 -1.462 -9.186 0.740 1.00 0.00 H new ATOM 0 HA THR A 22 -3.033 -10.300 -1.515 1.00 0.00 H new ATOM 0 HB THR A 22 -4.764 -10.428 0.235 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.413 -8.523 1.334 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.695 -12.074 1.731 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.165 -12.330 0.051 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.086 -11.519 1.211 1.00 0.00 H new ATOM 306 N ARG A 23 -4.183 -8.340 -2.270 1.00 0.00 N ATOM 307 CA ARG A 23 -4.807 -7.148 -2.819 1.00 0.00 C ATOM 308 C ARG A 23 -5.628 -6.436 -1.742 1.00 0.00 C ATOM 309 O ARG A 23 -5.425 -5.250 -1.486 1.00 0.00 O ATOM 310 CB ARG A 23 -5.718 -7.497 -3.998 1.00 0.00 C ATOM 311 CG ARG A 23 -6.242 -6.231 -4.679 1.00 0.00 C ATOM 312 CD ARG A 23 -7.105 -6.579 -5.894 1.00 0.00 C ATOM 313 NE ARG A 23 -8.228 -5.622 -6.008 1.00 0.00 N ATOM 314 CZ ARG A 23 -9.155 -5.663 -6.975 1.00 0.00 C ATOM 315 NH1 ARG A 23 -9.098 -6.615 -7.916 1.00 0.00 N ATOM 316 NH2 ARG A 23 -10.138 -4.753 -6.999 1.00 0.00 N ATOM 0 H ARG A 23 -4.258 -9.170 -2.858 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.013 -6.489 -3.171 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.169 -8.102 -4.720 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.556 -8.100 -3.649 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.827 -5.647 -3.968 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.404 -5.608 -4.990 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.500 -6.552 -6.800 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.490 -7.594 -5.798 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.301 -4.885 -5.307 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.350 -7.308 -7.896 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.803 -6.647 -8.652 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.181 -4.029 -6.281 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.844 -4.784 -7.735 1.00 0.00 H new ATOM 330 N GLU A 24 -6.538 -7.189 -1.142 1.00 0.00 N ATOM 331 CA GLU A 24 -7.390 -6.644 -0.099 1.00 0.00 C ATOM 332 C GLU A 24 -6.590 -5.699 0.801 1.00 0.00 C ATOM 333 O GLU A 24 -6.852 -4.498 0.834 1.00 0.00 O ATOM 334 CB GLU A 24 -8.038 -7.762 0.720 1.00 0.00 C ATOM 335 CG GLU A 24 -9.528 -7.489 0.938 1.00 0.00 C ATOM 336 CD GLU A 24 -10.385 -8.579 0.291 1.00 0.00 C ATOM 337 OE1 GLU A 24 -10.630 -9.592 0.981 1.00 0.00 O ATOM 338 OE2 GLU A 24 -10.776 -8.374 -0.878 1.00 0.00 O ATOM 0 H GLU A 24 -6.704 -8.172 -1.358 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.190 -6.074 -0.572 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.911 -8.715 0.206 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.536 -7.850 1.683 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.740 -7.441 2.006 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.789 -6.518 0.517 1.00 0.00 H new ATOM 345 N HIS A 25 -5.631 -6.278 1.509 1.00 0.00 N ATOM 346 CA HIS A 25 -4.792 -5.503 2.406 1.00 0.00 C ATOM 347 C HIS A 25 -4.102 -4.383 1.625 1.00 0.00 C ATOM 348 O HIS A 25 -4.129 -3.225 2.038 1.00 0.00 O ATOM 349 CB HIS A 25 -3.802 -6.408 3.142 1.00 0.00 C ATOM 350 CG HIS A 25 -3.466 -5.943 4.539 1.00 0.00 C ATOM 351 ND1 HIS A 25 -2.281 -5.299 4.849 1.00 0.00 N ATOM 352 CD2 HIS A 25 -4.171 -6.034 5.703 1.00 0.00 C ATOM 353 CE1 HIS A 25 -2.283 -5.020 6.145 1.00 0.00 C ATOM 354 NE2 HIS A 25 -3.455 -5.477 6.672 1.00 0.00 N ATOM 0 H HIS A 25 -5.417 -7.275 1.479 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.409 -5.037 3.174 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.216 -7.415 3.195 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.882 -6.472 2.560 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.147 -6.483 5.817 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.495 -4.519 6.688 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -3.735 -5.403 7.650 1.00 0.00 H new ATOM 362 N ALA A 26 -3.501 -4.767 0.508 1.00 0.00 N ATOM 363 CA ALA A 26 -2.805 -3.810 -0.335 1.00 0.00 C ATOM 364 C ALA A 26 -3.671 -2.559 -0.501 1.00 0.00 C ATOM 365 O ALA A 26 -3.238 -1.453 -0.182 1.00 0.00 O ATOM 366 CB ALA A 26 -2.463 -4.464 -1.675 1.00 0.00 C ATOM 0 H ALA A 26 -3.482 -5.728 0.167 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.867 -3.503 0.127 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.941 -3.746 -2.308 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.823 -5.330 -1.504 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.381 -4.783 -2.169 1.00 0.00 H new ATOM 372 N MET A 27 -4.879 -2.777 -0.999 1.00 0.00 N ATOM 373 CA MET A 27 -5.810 -1.681 -1.211 1.00 0.00 C ATOM 374 C MET A 27 -6.045 -0.903 0.086 1.00 0.00 C ATOM 375 O MET A 27 -5.941 0.322 0.107 1.00 0.00 O ATOM 376 CB MET A 27 -7.141 -2.233 -1.724 1.00 0.00 C ATOM 377 CG MET A 27 -7.412 -1.767 -3.156 1.00 0.00 C ATOM 378 SD MET A 27 -9.103 -1.215 -3.308 1.00 0.00 S ATOM 379 CE MET A 27 -8.859 0.265 -4.276 1.00 0.00 C ATOM 0 H MET A 27 -5.235 -3.696 -1.262 1.00 0.00 H new ATOM 0 HA MET A 27 -5.381 -1.002 -1.948 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.125 -3.322 -1.689 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.950 -1.905 -1.072 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.731 -0.957 -3.419 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.223 -2.582 -3.855 1.00 0.00 H new ATOM 0 HE1 MET A 27 -9.822 0.740 -4.464 1.00 0.00 H new ATOM 0 HE2 MET A 27 -8.215 0.955 -3.730 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.391 0.006 -5.225 1.00 0.00 H new ATOM 389 N GLU A 28 -6.358 -1.648 1.136 1.00 0.00 N ATOM 390 CA GLU A 28 -6.610 -1.044 2.433 1.00 0.00 C ATOM 391 C GLU A 28 -5.393 -0.235 2.887 1.00 0.00 C ATOM 392 O GLU A 28 -5.537 0.859 3.430 1.00 0.00 O ATOM 393 CB GLU A 28 -6.979 -2.106 3.471 1.00 0.00 C ATOM 394 CG GLU A 28 -7.578 -1.464 4.724 1.00 0.00 C ATOM 395 CD GLU A 28 -8.963 -0.881 4.433 1.00 0.00 C ATOM 396 OE1 GLU A 28 -9.921 -1.683 4.405 1.00 0.00 O ATOM 397 OE2 GLU A 28 -9.031 0.353 4.245 1.00 0.00 O ATOM 0 H GLU A 28 -6.443 -2.664 1.115 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.458 -0.366 2.337 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.694 -2.807 3.040 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.092 -2.680 3.741 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.652 -2.207 5.518 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -6.917 -0.676 5.085 1.00 0.00 H new ATOM 404 N ALA A 29 -4.221 -0.804 2.646 1.00 0.00 N ATOM 405 CA ALA A 29 -2.979 -0.149 3.023 1.00 0.00 C ATOM 406 C ALA A 29 -2.979 1.282 2.484 1.00 0.00 C ATOM 407 O ALA A 29 -3.106 2.238 3.248 1.00 0.00 O ATOM 408 CB ALA A 29 -1.794 -0.967 2.508 1.00 0.00 C ATOM 0 H ALA A 29 -4.105 -1.711 2.194 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.888 -0.092 4.108 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.863 -0.476 2.791 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.824 -1.966 2.944 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.849 -1.043 1.422 1.00 0.00 H new ATOM 414 N LEU A 30 -2.834 1.386 1.171 1.00 0.00 N ATOM 415 CA LEU A 30 -2.815 2.685 0.520 1.00 0.00 C ATOM 416 C LEU A 30 -3.943 3.551 1.086 1.00 0.00 C ATOM 417 O LEU A 30 -3.689 4.606 1.664 1.00 0.00 O ATOM 418 CB LEU A 30 -2.868 2.523 -1.000 1.00 0.00 C ATOM 419 CG LEU A 30 -1.522 2.336 -1.702 1.00 0.00 C ATOM 420 CD1 LEU A 30 -1.661 1.420 -2.920 1.00 0.00 C ATOM 421 CD2 LEU A 30 -0.901 3.685 -2.068 1.00 0.00 C ATOM 0 H LEU A 30 -2.729 0.591 0.540 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.879 3.203 0.730 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.499 1.665 -1.232 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.357 3.401 -1.422 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.840 1.846 -1.007 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.690 1.304 -3.401 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.027 0.444 -2.601 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.365 1.859 -3.627 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.055 3.522 -2.566 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.571 4.225 -2.737 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.744 4.271 -1.162 1.00 0.00 H new ATOM 433 N LEU A 31 -5.164 3.071 0.900 1.00 0.00 N ATOM 434 CA LEU A 31 -6.331 3.788 1.385 1.00 0.00 C ATOM 435 C LEU A 31 -6.043 4.336 2.784 1.00 0.00 C ATOM 436 O LEU A 31 -6.032 5.549 2.989 1.00 0.00 O ATOM 437 CB LEU A 31 -7.573 2.898 1.317 1.00 0.00 C ATOM 438 CG LEU A 31 -8.132 2.631 -0.082 1.00 0.00 C ATOM 439 CD1 LEU A 31 -8.648 1.196 -0.202 1.00 0.00 C ATOM 440 CD2 LEU A 31 -9.205 3.658 -0.449 1.00 0.00 C ATOM 0 H LEU A 31 -5.370 2.195 0.420 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.545 4.644 0.745 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.335 1.940 1.780 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.358 3.357 1.919 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.320 2.742 -0.801 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -9.040 1.033 -1.206 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.832 0.499 -0.013 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.441 1.032 0.528 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.586 3.445 -1.448 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.022 3.603 0.270 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.773 4.658 -0.431 1.00 0.00 H new ATOM 452 N ASN A 32 -5.816 3.416 3.710 1.00 0.00 N ATOM 453 CA ASN A 32 -5.529 3.792 5.084 1.00 0.00 C ATOM 454 C ASN A 32 -4.411 4.836 5.099 1.00 0.00 C ATOM 455 O ASN A 32 -4.593 5.939 5.614 1.00 0.00 O ATOM 456 CB ASN A 32 -5.059 2.585 5.898 1.00 0.00 C ATOM 457 CG ASN A 32 -6.205 2.005 6.729 1.00 0.00 C ATOM 458 OD1 ASN A 32 -6.225 2.083 7.947 1.00 0.00 O ATOM 459 ND2 ASN A 32 -7.156 1.420 6.006 1.00 0.00 N ATOM 0 H ASN A 32 -5.825 2.411 3.536 1.00 0.00 H new ATOM 0 HA ASN A 32 -6.444 4.190 5.523 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.668 1.820 5.228 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.242 2.881 6.556 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -7.964 1.002 6.468 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.078 1.389 4.989 1.00 0.00 H new ATOM 466 N THR A 33 -3.279 4.453 4.528 1.00 0.00 N ATOM 467 CA THR A 33 -2.131 5.343 4.469 1.00 0.00 C ATOM 468 C THR A 33 -2.374 6.460 3.452 1.00 0.00 C ATOM 469 O THR A 33 -3.516 6.854 3.218 1.00 0.00 O ATOM 470 CB THR A 33 -0.893 4.498 4.159 1.00 0.00 C ATOM 471 OG1 THR A 33 -1.140 3.987 2.852 1.00 0.00 O ATOM 472 CG2 THR A 33 -0.803 3.249 5.037 1.00 0.00 C ATOM 0 H THR A 33 -3.132 3.538 4.102 1.00 0.00 H new ATOM 0 HA THR A 33 -1.970 5.844 5.423 1.00 0.00 H new ATOM 0 HB THR A 33 0.003 5.103 4.296 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.766 3.235 2.908 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.093 2.685 4.777 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.754 3.544 6.085 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.683 2.627 4.876 1.00 0.00 H new ATOM 480 N SER A 34 -1.282 6.940 2.876 1.00 0.00 N ATOM 481 CA SER A 34 -1.362 8.004 1.890 1.00 0.00 C ATOM 482 C SER A 34 -0.186 7.905 0.916 1.00 0.00 C ATOM 483 O SER A 34 -0.368 8.007 -0.296 1.00 0.00 O ATOM 484 CB SER A 34 -1.380 9.378 2.563 1.00 0.00 C ATOM 485 OG SER A 34 -1.848 10.397 1.683 1.00 0.00 O ATOM 0 H SER A 34 -0.337 6.612 3.073 1.00 0.00 H new ATOM 0 HA SER A 34 -2.294 7.888 1.337 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.018 9.341 3.446 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.376 9.627 2.905 1.00 0.00 H new ATOM 0 HG SER A 34 -1.846 11.259 2.150 1.00 0.00 H new ATOM 491 N THR A 35 0.995 7.708 1.484 1.00 0.00 N ATOM 492 CA THR A 35 2.201 7.594 0.681 1.00 0.00 C ATOM 493 C THR A 35 2.569 6.123 0.476 1.00 0.00 C ATOM 494 O THR A 35 1.914 5.235 1.020 1.00 0.00 O ATOM 495 CB THR A 35 3.303 8.406 1.365 1.00 0.00 C ATOM 496 OG1 THR A 35 3.399 7.833 2.667 1.00 0.00 O ATOM 497 CG2 THR A 35 2.886 9.855 1.626 1.00 0.00 C ATOM 0 H THR A 35 1.142 7.624 2.490 1.00 0.00 H new ATOM 0 HA THR A 35 2.050 8.001 -0.319 1.00 0.00 H new ATOM 0 HB THR A 35 4.201 8.392 0.747 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.092 8.299 3.179 1.00 0.00 H new ATOM 0 HG21 THR A 35 3.704 10.387 2.113 1.00 0.00 H new ATOM 0 HG22 THR A 35 2.649 10.341 0.680 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.008 9.870 2.272 1.00 0.00 H new ATOM 505 N MET A 36 3.615 5.912 -0.309 1.00 0.00 N ATOM 506 CA MET A 36 4.077 4.564 -0.592 1.00 0.00 C ATOM 507 C MET A 36 4.733 3.938 0.641 1.00 0.00 C ATOM 508 O MET A 36 4.356 2.845 1.061 1.00 0.00 O ATOM 509 CB MET A 36 5.085 4.601 -1.743 1.00 0.00 C ATOM 510 CG MET A 36 5.643 3.205 -2.029 1.00 0.00 C ATOM 511 SD MET A 36 6.296 3.137 -3.688 1.00 0.00 S ATOM 512 CE MET A 36 5.818 1.478 -4.142 1.00 0.00 C ATOM 0 H MET A 36 4.156 6.652 -0.758 1.00 0.00 H new ATOM 0 HA MET A 36 3.216 3.956 -0.870 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.605 4.995 -2.639 1.00 0.00 H new ATOM 0 HB3 MET A 36 5.902 5.279 -1.494 1.00 0.00 H new ATOM 0 HG2 MET A 36 6.427 2.963 -1.311 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.858 2.459 -1.907 1.00 0.00 H new ATOM 0 HE1 MET A 36 6.637 0.997 -4.677 1.00 0.00 H new ATOM 0 HE2 MET A 36 5.587 0.907 -3.243 1.00 0.00 H new ATOM 0 HE3 MET A 36 4.938 1.516 -4.784 1.00 0.00 H new ATOM 522 N GLU A 37 5.702 4.659 1.186 1.00 0.00 N ATOM 523 CA GLU A 37 6.413 4.188 2.362 1.00 0.00 C ATOM 524 C GLU A 37 5.425 3.654 3.401 1.00 0.00 C ATOM 525 O GLU A 37 5.573 2.532 3.883 1.00 0.00 O ATOM 526 CB GLU A 37 7.286 5.296 2.955 1.00 0.00 C ATOM 527 CG GLU A 37 8.001 4.814 4.218 1.00 0.00 C ATOM 528 CD GLU A 37 9.439 5.334 4.266 1.00 0.00 C ATOM 529 OE1 GLU A 37 10.262 4.800 3.492 1.00 0.00 O ATOM 530 OE2 GLU A 37 9.683 6.255 5.076 1.00 0.00 O ATOM 0 H GLU A 37 6.011 5.565 0.835 1.00 0.00 H new ATOM 0 HA GLU A 37 7.071 3.373 2.062 1.00 0.00 H new ATOM 0 HB2 GLU A 37 8.021 5.619 2.218 1.00 0.00 H new ATOM 0 HB3 GLU A 37 6.669 6.163 3.191 1.00 0.00 H new ATOM 0 HG2 GLU A 37 7.458 5.154 5.100 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.003 3.724 4.246 1.00 0.00 H new ATOM 537 N GLN A 38 4.440 4.482 3.715 1.00 0.00 N ATOM 538 CA GLN A 38 3.428 4.106 4.688 1.00 0.00 C ATOM 539 C GLN A 38 2.774 2.782 4.289 1.00 0.00 C ATOM 540 O GLN A 38 2.785 1.823 5.060 1.00 0.00 O ATOM 541 CB GLN A 38 2.380 5.210 4.843 1.00 0.00 C ATOM 542 CG GLN A 38 2.997 6.470 5.455 1.00 0.00 C ATOM 543 CD GLN A 38 1.923 7.519 5.748 1.00 0.00 C ATOM 544 OE1 GLN A 38 1.248 7.488 6.764 1.00 0.00 O ATOM 545 NE2 GLN A 38 1.802 8.448 4.803 1.00 0.00 N ATOM 0 H GLN A 38 4.321 5.412 3.313 1.00 0.00 H new ATOM 0 HA GLN A 38 3.913 3.972 5.655 1.00 0.00 H new ATOM 0 HB2 GLN A 38 1.950 5.447 3.870 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.565 4.856 5.474 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.520 6.213 6.376 1.00 0.00 H new ATOM 0 HG3 GLN A 38 3.739 6.885 4.772 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.399 8.416 3.977 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.112 9.193 4.905 1.00 0.00 H new ATOM 554 N ALA A 39 2.220 2.770 3.086 1.00 0.00 N ATOM 555 CA ALA A 39 1.563 1.579 2.576 1.00 0.00 C ATOM 556 C ALA A 39 2.384 0.346 2.958 1.00 0.00 C ATOM 557 O ALA A 39 1.844 -0.622 3.493 1.00 0.00 O ATOM 558 CB ALA A 39 1.375 1.708 1.063 1.00 0.00 C ATOM 0 H ALA A 39 2.213 3.567 2.449 1.00 0.00 H new ATOM 0 HA ALA A 39 0.574 1.467 3.019 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.882 0.814 0.680 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.761 2.582 0.846 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.348 1.819 0.584 1.00 0.00 H new ATOM 564 N THR A 40 3.675 0.420 2.670 1.00 0.00 N ATOM 565 CA THR A 40 4.575 -0.678 2.977 1.00 0.00 C ATOM 566 C THR A 40 4.371 -1.147 4.419 1.00 0.00 C ATOM 567 O THR A 40 4.065 -2.314 4.659 1.00 0.00 O ATOM 568 CB THR A 40 6.003 -0.215 2.684 1.00 0.00 C ATOM 569 OG1 THR A 40 5.879 0.567 1.499 1.00 0.00 O ATOM 570 CG2 THR A 40 6.921 -1.368 2.275 1.00 0.00 C ATOM 0 H THR A 40 4.119 1.224 2.227 1.00 0.00 H new ATOM 0 HA THR A 40 4.366 -1.547 2.353 1.00 0.00 H new ATOM 0 HB THR A 40 6.412 0.279 3.566 1.00 0.00 H new ATOM 0 HG1 THR A 40 5.842 1.517 1.736 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.922 -0.984 2.079 1.00 0.00 H new ATOM 0 HG22 THR A 40 6.965 -2.101 3.080 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.531 -1.842 1.374 1.00 0.00 H new ATOM 578 N GLU A 41 4.550 -0.213 5.342 1.00 0.00 N ATOM 579 CA GLU A 41 4.390 -0.516 6.754 1.00 0.00 C ATOM 580 C GLU A 41 3.133 -1.359 6.977 1.00 0.00 C ATOM 581 O GLU A 41 3.218 -2.494 7.443 1.00 0.00 O ATOM 582 CB GLU A 41 4.345 0.766 7.588 1.00 0.00 C ATOM 583 CG GLU A 41 4.815 0.505 9.020 1.00 0.00 C ATOM 584 CD GLU A 41 3.997 1.320 10.023 1.00 0.00 C ATOM 585 OE1 GLU A 41 2.769 1.092 10.073 1.00 0.00 O ATOM 586 OE2 GLU A 41 4.617 2.154 10.718 1.00 0.00 O ATOM 0 H GLU A 41 4.804 0.754 5.139 1.00 0.00 H new ATOM 0 HA GLU A 41 5.254 -1.094 7.082 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.976 1.526 7.127 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.329 1.160 7.601 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.724 -0.557 9.249 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.870 0.761 9.113 1.00 0.00 H new ATOM 593 N TYR A 42 1.996 -0.772 6.633 1.00 0.00 N ATOM 594 CA TYR A 42 0.724 -1.455 6.790 1.00 0.00 C ATOM 595 C TYR A 42 0.855 -2.942 6.455 1.00 0.00 C ATOM 596 O TYR A 42 0.510 -3.798 7.268 1.00 0.00 O ATOM 597 CB TYR A 42 -0.232 -0.801 5.790 1.00 0.00 C ATOM 598 CG TYR A 42 -1.693 -1.220 5.961 1.00 0.00 C ATOM 599 CD1 TYR A 42 -2.172 -2.338 5.309 1.00 0.00 C ATOM 600 CD2 TYR A 42 -2.534 -0.478 6.767 1.00 0.00 C ATOM 601 CE1 TYR A 42 -3.548 -2.732 5.470 1.00 0.00 C ATOM 602 CE2 TYR A 42 -3.909 -0.872 6.928 1.00 0.00 C ATOM 603 CZ TYR A 42 -4.348 -1.979 6.272 1.00 0.00 C ATOM 604 OH TYR A 42 -5.648 -2.351 6.424 1.00 0.00 O ATOM 0 H TYR A 42 1.930 0.169 6.246 1.00 0.00 H new ATOM 0 HA TYR A 42 0.371 -1.377 7.818 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -0.161 0.282 5.890 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.091 -1.049 4.779 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.515 -2.918 4.678 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -2.160 0.398 7.276 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -3.936 -3.605 4.966 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.577 -0.301 7.556 1.00 0.00 H new ATOM 0 HH TYR A 42 -6.100 -1.722 7.025 1.00 0.00 H new ATOM 614 N LEU A 43 1.354 -3.204 5.256 1.00 0.00 N ATOM 615 CA LEU A 43 1.535 -4.573 4.804 1.00 0.00 C ATOM 616 C LEU A 43 2.602 -5.253 5.664 1.00 0.00 C ATOM 617 O LEU A 43 2.383 -6.347 6.181 1.00 0.00 O ATOM 618 CB LEU A 43 1.840 -4.606 3.305 1.00 0.00 C ATOM 619 CG LEU A 43 0.674 -4.264 2.375 1.00 0.00 C ATOM 620 CD1 LEU A 43 1.159 -3.491 1.148 1.00 0.00 C ATOM 621 CD2 LEU A 43 -0.105 -5.523 1.988 1.00 0.00 C ATOM 0 H LEU A 43 1.639 -2.492 4.584 1.00 0.00 H new ATOM 0 HA LEU A 43 0.614 -5.141 4.931 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.655 -3.910 3.105 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.202 -5.602 3.050 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.013 -3.612 2.914 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.310 -3.261 0.504 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.635 -2.564 1.467 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.878 -4.097 0.597 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.928 -5.253 1.327 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.559 -6.218 1.475 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.502 -5.996 2.886 1.00 0.00 H new ATOM 633 N LEU A 44 3.734 -4.576 5.790 1.00 0.00 N ATOM 634 CA LEU A 44 4.836 -5.102 6.578 1.00 0.00 C ATOM 635 C LEU A 44 4.301 -5.615 7.916 1.00 0.00 C ATOM 636 O LEU A 44 4.495 -6.780 8.261 1.00 0.00 O ATOM 637 CB LEU A 44 5.941 -4.053 6.720 1.00 0.00 C ATOM 638 CG LEU A 44 6.728 -3.732 5.447 1.00 0.00 C ATOM 639 CD1 LEU A 44 7.802 -2.676 5.718 1.00 0.00 C ATOM 640 CD2 LEU A 44 7.316 -5.002 4.831 1.00 0.00 C ATOM 0 H LEU A 44 3.912 -3.668 5.360 1.00 0.00 H new ATOM 0 HA LEU A 44 5.296 -5.950 6.071 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.494 -3.130 7.089 1.00 0.00 H new ATOM 0 HB3 LEU A 44 6.643 -4.394 7.481 1.00 0.00 H new ATOM 0 HG LEU A 44 6.038 -3.310 4.716 1.00 0.00 H new ATOM 0 HD11 LEU A 44 8.347 -2.466 4.797 1.00 0.00 H new ATOM 0 HD12 LEU A 44 7.330 -1.761 6.077 1.00 0.00 H new ATOM 0 HD13 LEU A 44 8.495 -3.047 6.473 1.00 0.00 H new ATOM 0 HD21 LEU A 44 7.870 -4.746 3.928 1.00 0.00 H new ATOM 0 HD22 LEU A 44 7.988 -5.476 5.547 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.510 -5.691 4.579 1.00 0.00 H new ATOM 652 N THR A 45 3.637 -4.721 8.634 1.00 0.00 N ATOM 653 CA THR A 45 3.072 -5.069 9.927 1.00 0.00 C ATOM 654 C THR A 45 2.006 -6.155 9.768 1.00 0.00 C ATOM 655 O THR A 45 2.030 -7.162 10.474 1.00 0.00 O ATOM 656 CB THR A 45 2.543 -3.787 10.572 1.00 0.00 C ATOM 657 OG1 THR A 45 1.402 -3.449 9.788 1.00 0.00 O ATOM 658 CG2 THR A 45 3.491 -2.601 10.382 1.00 0.00 C ATOM 0 H THR A 45 3.478 -3.756 8.345 1.00 0.00 H new ATOM 0 HA THR A 45 3.827 -5.494 10.588 1.00 0.00 H new ATOM 0 HB THR A 45 2.383 -3.956 11.637 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.685 -3.229 8.876 1.00 0.00 H new ATOM 0 HG21 THR A 45 3.068 -1.717 10.859 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.456 -2.830 10.834 1.00 0.00 H new ATOM 0 HG23 THR A 45 3.626 -2.410 9.317 1.00 0.00 H new ATOM 666 N HIS A 46 1.096 -5.913 8.836 1.00 0.00 N ATOM 667 CA HIS A 46 0.023 -6.858 8.575 1.00 0.00 C ATOM 668 C HIS A 46 0.154 -7.403 7.152 1.00 0.00 C ATOM 669 O HIS A 46 -0.388 -6.827 6.210 1.00 0.00 O ATOM 670 CB HIS A 46 -1.341 -6.217 8.841 1.00 0.00 C ATOM 671 CG HIS A 46 -1.808 -6.339 10.272 1.00 0.00 C ATOM 672 ND1 HIS A 46 -1.026 -5.963 11.351 1.00 0.00 N ATOM 673 CD2 HIS A 46 -2.983 -6.798 10.790 1.00 0.00 C ATOM 674 CE1 HIS A 46 -1.710 -6.190 12.463 1.00 0.00 C ATOM 675 NE2 HIS A 46 -2.923 -6.708 12.113 1.00 0.00 N ATOM 0 H HIS A 46 1.079 -5.077 8.252 1.00 0.00 H new ATOM 0 HA HIS A 46 0.103 -7.703 9.259 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -1.293 -5.161 8.574 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -2.081 -6.678 8.187 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.821 -7.172 10.220 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -1.368 -5.999 13.469 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -3.662 -6.981 12.761 1.00 0.00 H new ATOM 683 N PRO A 47 0.895 -8.537 7.037 1.00 0.00 N ATOM 684 CA PRO A 47 1.105 -9.167 5.745 1.00 0.00 C ATOM 685 C PRO A 47 -0.155 -9.903 5.283 1.00 0.00 C ATOM 686 O PRO A 47 -0.071 -11.005 4.743 1.00 0.00 O ATOM 687 CB PRO A 47 2.293 -10.093 5.946 1.00 0.00 C ATOM 688 CG PRO A 47 2.413 -10.297 7.448 1.00 0.00 C ATOM 689 CD PRO A 47 1.552 -9.247 8.131 1.00 0.00 C ATOM 0 HA PRO A 47 1.309 -8.445 4.954 1.00 0.00 H new ATOM 0 HB2 PRO A 47 2.139 -11.043 5.434 1.00 0.00 H new ATOM 0 HB3 PRO A 47 3.203 -9.655 5.537 1.00 0.00 H new ATOM 0 HG2 PRO A 47 2.085 -11.299 7.725 1.00 0.00 H new ATOM 0 HG3 PRO A 47 3.452 -10.203 7.764 1.00 0.00 H new ATOM 0 HD2 PRO A 47 0.823 -9.706 8.799 1.00 0.00 H new ATOM 0 HD3 PRO A 47 2.157 -8.571 8.735 1.00 0.00 H new TER 697 PRO A 47