USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=16 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= 0.431 USER MOD Set 1.2: A 38 GLN : amide:sc= 0.457 K(o=0.89,f=0.009) USER MOD Set 2.1: A 11 GLN : amide:sc= -4.29! C(o=-13!,f=-17!) USER MOD Set 2.2: A 12 GLN : amide:sc= -1.03 K(o=-13,f=-11) USER MOD Set 2.3: A 15 GLN : amide:sc= -1.34 K(o=-13,f=-11) USER MOD Set 2.4: A 36 MET CE :methyl 154:sc= -5.85 (180deg=-3.84) USER MOD Single : A 1 GLY N :NH3+ -150:sc= 0.0406 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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= -0.0178 X(o=-0.018,f=-0.0017) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.132 X(o=-0.13,f=-0.32) USER MOD Single : A 17 MET CE :methyl -175:sc= -0.484 (180deg=-0.589) USER MOD Single : A 19 MET CE :methyl 175:sc= -0.663 (180deg=-0.731) USER MOD Single : A 22 THR OG1 : rot 26:sc= 0.107 USER MOD Single : A 25 HIS : no HD1:sc= -12.1! C(o=-12!,f=-11!) USER MOD Single : A 27 MET CE :methyl -140:sc= -0.324 (180deg=-2.9!) USER MOD Single : A 32 ASN : amide:sc= -0.73 K(o=-0.73,f=-0.17) USER MOD Single : A 33 THR OG1 : rot -91:sc= -0.86! USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 96:sc= 0.534 USER MOD Single : A 42 TYR OH : rot 180:sc= -1.66 USER MOD Single : A 45 THR OG1 : rot -95:sc= -0.208 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.591 4.472 -13.962 1.00 0.00 N ATOM 2 CA GLY A 1 -8.996 4.645 -14.288 1.00 0.00 C ATOM 3 C GLY A 1 -9.440 6.090 -14.052 1.00 0.00 C ATOM 4 O GLY A 1 -8.636 7.015 -14.152 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.186 3.723 -14.559 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.083 5.363 -14.132 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.497 4.205 -12.961 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.167 4.374 -15.330 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.600 3.971 -13.680 1.00 0.00 H new ATOM 8 N SER A 2 -10.720 6.239 -13.741 1.00 0.00 N ATOM 9 CA SER A 2 -11.280 7.555 -13.489 1.00 0.00 C ATOM 10 C SER A 2 -11.112 7.922 -12.013 1.00 0.00 C ATOM 11 O SER A 2 -10.892 7.049 -11.175 1.00 0.00 O ATOM 12 CB SER A 2 -12.757 7.610 -13.885 1.00 0.00 C ATOM 13 OG SER A 2 -12.928 7.769 -15.290 1.00 0.00 O ATOM 0 H SER A 2 -11.384 5.470 -13.658 1.00 0.00 H new ATOM 0 HA SER A 2 -10.741 8.279 -14.100 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.253 6.695 -13.561 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.241 8.437 -13.365 1.00 0.00 H new ATOM 0 HG SER A 2 -13.884 7.798 -15.502 1.00 0.00 H new ATOM 19 N SER A 3 -11.223 9.214 -11.741 1.00 0.00 N ATOM 20 CA SER A 3 -11.086 9.706 -10.381 1.00 0.00 C ATOM 21 C SER A 3 -12.467 9.897 -9.752 1.00 0.00 C ATOM 22 O SER A 3 -13.290 10.652 -10.268 1.00 0.00 O ATOM 23 CB SER A 3 -10.302 11.020 -10.347 1.00 0.00 C ATOM 24 OG SER A 3 -9.383 11.065 -9.259 1.00 0.00 O ATOM 0 H SER A 3 -11.406 9.935 -12.439 1.00 0.00 H new ATOM 0 HA SER A 3 -10.530 8.967 -9.805 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.760 11.143 -11.285 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.998 11.855 -10.269 1.00 0.00 H new ATOM 0 HG SER A 3 -8.901 11.918 -9.273 1.00 0.00 H new ATOM 30 N GLY A 4 -12.680 9.199 -8.646 1.00 0.00 N ATOM 31 CA GLY A 4 -13.948 9.282 -7.941 1.00 0.00 C ATOM 32 C GLY A 4 -13.763 9.893 -6.551 1.00 0.00 C ATOM 33 O GLY A 4 -12.965 10.812 -6.374 1.00 0.00 O ATOM 0 H GLY A 4 -11.996 8.573 -8.221 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.650 9.885 -8.517 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.383 8.287 -7.850 1.00 0.00 H new ATOM 37 N SER A 5 -14.515 9.359 -5.599 1.00 0.00 N ATOM 38 CA SER A 5 -14.444 9.840 -4.230 1.00 0.00 C ATOM 39 C SER A 5 -13.319 9.123 -3.481 1.00 0.00 C ATOM 40 O SER A 5 -12.374 9.759 -3.016 1.00 0.00 O ATOM 41 CB SER A 5 -15.776 9.639 -3.506 1.00 0.00 C ATOM 42 OG SER A 5 -16.188 10.812 -2.810 1.00 0.00 O ATOM 0 H SER A 5 -15.177 8.597 -5.749 1.00 0.00 H new ATOM 0 HA SER A 5 -14.232 10.909 -4.254 1.00 0.00 H new ATOM 0 HB2 SER A 5 -16.542 9.358 -4.228 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.684 8.813 -2.801 1.00 0.00 H new ATOM 0 HG SER A 5 -17.043 10.643 -2.362 1.00 0.00 H new ATOM 48 N SER A 6 -13.458 7.809 -3.387 1.00 0.00 N ATOM 49 CA SER A 6 -12.465 6.999 -2.702 1.00 0.00 C ATOM 50 C SER A 6 -11.639 6.211 -3.720 1.00 0.00 C ATOM 51 O SER A 6 -11.948 5.057 -4.016 1.00 0.00 O ATOM 52 CB SER A 6 -13.125 6.046 -1.703 1.00 0.00 C ATOM 53 OG SER A 6 -12.622 6.226 -0.381 1.00 0.00 O ATOM 0 H SER A 6 -14.243 7.285 -3.774 1.00 0.00 H new ATOM 0 HA SER A 6 -11.805 7.665 -2.146 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.203 6.207 -1.706 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.956 5.016 -2.018 1.00 0.00 H new ATOM 0 HG SER A 6 -13.069 5.601 0.227 1.00 0.00 H new ATOM 59 N GLY A 7 -10.605 6.865 -4.229 1.00 0.00 N ATOM 60 CA GLY A 7 -9.733 6.239 -5.209 1.00 0.00 C ATOM 61 C GLY A 7 -8.365 5.921 -4.601 1.00 0.00 C ATOM 62 O GLY A 7 -8.048 6.379 -3.504 1.00 0.00 O ATOM 0 H GLY A 7 -10.351 7.821 -3.981 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.193 5.322 -5.578 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.609 6.901 -6.066 1.00 0.00 H new ATOM 66 N VAL A 8 -7.593 5.138 -5.340 1.00 0.00 N ATOM 67 CA VAL A 8 -6.267 4.753 -4.887 1.00 0.00 C ATOM 68 C VAL A 8 -5.286 4.847 -6.058 1.00 0.00 C ATOM 69 O VAL A 8 -5.607 5.421 -7.097 1.00 0.00 O ATOM 70 CB VAL A 8 -6.313 3.360 -4.256 1.00 0.00 C ATOM 71 CG1 VAL A 8 -6.196 2.270 -5.324 1.00 0.00 C ATOM 72 CG2 VAL A 8 -5.226 3.204 -3.191 1.00 0.00 C ATOM 0 H VAL A 8 -7.860 4.760 -6.249 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.915 5.434 -4.112 1.00 0.00 H new ATOM 0 HB VAL A 8 -7.280 3.246 -3.766 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -6.231 1.290 -4.849 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -7.022 2.361 -6.029 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.251 2.382 -5.856 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.281 2.205 -2.759 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.247 3.349 -3.647 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.375 3.947 -2.408 1.00 0.00 H new ATOM 82 N ASN A 9 -4.109 4.274 -5.850 1.00 0.00 N ATOM 83 CA ASN A 9 -3.080 4.285 -6.875 1.00 0.00 C ATOM 84 C ASN A 9 -2.635 2.850 -7.161 1.00 0.00 C ATOM 85 O ASN A 9 -2.023 2.204 -6.311 1.00 0.00 O ATOM 86 CB ASN A 9 -1.854 5.077 -6.415 1.00 0.00 C ATOM 87 CG ASN A 9 -1.678 6.348 -7.249 1.00 0.00 C ATOM 88 OD1 ASN A 9 -1.493 6.310 -8.454 1.00 0.00 O ATOM 89 ND2 ASN A 9 -1.745 7.472 -6.541 1.00 0.00 N ATOM 0 H ASN A 9 -3.846 3.799 -4.986 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.498 4.751 -7.767 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.960 5.340 -5.363 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.962 4.456 -6.500 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.639 8.374 -7.005 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.902 7.432 -5.534 1.00 0.00 H new ATOM 96 N GLN A 10 -2.960 2.391 -8.361 1.00 0.00 N ATOM 97 CA GLN A 10 -2.602 1.044 -8.770 1.00 0.00 C ATOM 98 C GLN A 10 -1.093 0.831 -8.632 1.00 0.00 C ATOM 99 O GLN A 10 -0.652 -0.200 -8.128 1.00 0.00 O ATOM 100 CB GLN A 10 -3.068 0.763 -10.200 1.00 0.00 C ATOM 101 CG GLN A 10 -4.539 0.346 -10.226 1.00 0.00 C ATOM 102 CD GLN A 10 -5.143 0.551 -11.616 1.00 0.00 C ATOM 103 OE1 GLN A 10 -5.303 -0.375 -12.395 1.00 0.00 O ATOM 104 NE2 GLN A 10 -5.469 1.813 -11.884 1.00 0.00 N ATOM 0 H GLN A 10 -3.468 2.929 -9.063 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.110 0.338 -8.113 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.928 1.653 -10.813 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.455 -0.025 -10.638 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.629 -0.701 -9.938 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.098 0.928 -9.493 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.309 2.540 -11.187 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -5.879 2.053 -12.786 1.00 0.00 H new ATOM 113 N GLN A 11 -0.344 1.823 -9.090 1.00 0.00 N ATOM 114 CA GLN A 11 1.106 1.758 -9.024 1.00 0.00 C ATOM 115 C GLN A 11 1.550 1.117 -7.707 1.00 0.00 C ATOM 116 O GLN A 11 2.022 -0.018 -7.693 1.00 0.00 O ATOM 117 CB GLN A 11 1.726 3.146 -9.195 1.00 0.00 C ATOM 118 CG GLN A 11 3.169 3.044 -9.694 1.00 0.00 C ATOM 119 CD GLN A 11 4.046 2.297 -8.687 1.00 0.00 C ATOM 120 OE1 GLN A 11 4.445 1.163 -8.894 1.00 0.00 O ATOM 121 NE2 GLN A 11 4.322 2.994 -7.588 1.00 0.00 N ATOM 0 H GLN A 11 -0.714 2.676 -9.508 1.00 0.00 H new ATOM 0 HA GLN A 11 1.459 1.135 -9.846 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.134 3.728 -9.901 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.703 3.678 -8.244 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.190 2.527 -10.654 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.571 4.043 -9.861 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.956 3.940 -7.478 1.00 0.00 H new ATOM 0 HE22 GLN A 11 4.900 2.583 -6.855 1.00 0.00 H new ATOM 130 N GLN A 12 1.382 1.874 -6.632 1.00 0.00 N ATOM 131 CA GLN A 12 1.759 1.394 -5.314 1.00 0.00 C ATOM 132 C GLN A 12 1.161 0.008 -5.062 1.00 0.00 C ATOM 133 O GLN A 12 1.878 -0.927 -4.711 1.00 0.00 O ATOM 134 CB GLN A 12 1.329 2.382 -4.227 1.00 0.00 C ATOM 135 CG GLN A 12 2.385 3.472 -4.029 1.00 0.00 C ATOM 136 CD GLN A 12 1.917 4.803 -4.620 1.00 0.00 C ATOM 137 OE1 GLN A 12 1.494 5.708 -3.920 1.00 0.00 O ATOM 138 NE2 GLN A 12 2.017 4.871 -5.945 1.00 0.00 N ATOM 0 H GLN A 12 0.990 2.816 -6.647 1.00 0.00 H new ATOM 0 HA GLN A 12 2.845 1.312 -5.276 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.377 2.838 -4.500 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.170 1.850 -3.289 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.591 3.595 -2.966 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.319 3.169 -4.502 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.380 4.076 -6.471 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.731 5.718 -6.435 1.00 0.00 H new ATOM 147 N LEU A 13 -0.148 -0.080 -5.251 1.00 0.00 N ATOM 148 CA LEU A 13 -0.850 -1.335 -5.049 1.00 0.00 C ATOM 149 C LEU A 13 -0.048 -2.472 -5.685 1.00 0.00 C ATOM 150 O LEU A 13 0.275 -3.456 -5.021 1.00 0.00 O ATOM 151 CB LEU A 13 -2.287 -1.234 -5.563 1.00 0.00 C ATOM 152 CG LEU A 13 -3.015 -2.561 -5.788 1.00 0.00 C ATOM 153 CD1 LEU A 13 -3.751 -3.004 -4.521 1.00 0.00 C ATOM 154 CD2 LEU A 13 -3.951 -2.476 -6.995 1.00 0.00 C ATOM 0 H LEU A 13 -0.740 0.698 -5.542 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.931 -1.558 -3.985 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.865 -0.642 -4.853 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.277 -0.684 -6.504 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.271 -3.325 -6.012 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.260 -3.950 -4.708 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.034 -3.132 -3.710 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.483 -2.247 -4.242 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.456 -3.432 -7.132 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.693 -1.695 -6.826 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.373 -2.240 -7.888 1.00 0.00 H new ATOM 166 N GLN A 14 0.252 -2.298 -6.964 1.00 0.00 N ATOM 167 CA GLN A 14 1.010 -3.297 -7.697 1.00 0.00 C ATOM 168 C GLN A 14 2.400 -3.468 -7.079 1.00 0.00 C ATOM 169 O GLN A 14 2.843 -4.590 -6.841 1.00 0.00 O ATOM 170 CB GLN A 14 1.110 -2.931 -9.179 1.00 0.00 C ATOM 171 CG GLN A 14 0.464 -4.006 -10.055 1.00 0.00 C ATOM 172 CD GLN A 14 1.192 -5.344 -9.908 1.00 0.00 C ATOM 173 OE1 GLN A 14 2.410 -5.419 -9.897 1.00 0.00 O ATOM 174 NE2 GLN A 14 0.381 -6.392 -9.796 1.00 0.00 N ATOM 0 H GLN A 14 -0.016 -1.480 -7.511 1.00 0.00 H new ATOM 0 HA GLN A 14 0.483 -4.249 -7.627 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.621 -1.972 -9.354 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.157 -2.811 -9.458 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.583 -4.125 -9.777 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.483 -3.690 -11.098 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.630 -6.259 -9.813 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.770 -7.329 -9.693 1.00 0.00 H new ATOM 183 N GLN A 15 3.048 -2.338 -6.838 1.00 0.00 N ATOM 184 CA GLN A 15 4.377 -2.348 -6.253 1.00 0.00 C ATOM 185 C GLN A 15 4.426 -3.309 -5.063 1.00 0.00 C ATOM 186 O GLN A 15 5.316 -4.154 -4.980 1.00 0.00 O ATOM 187 CB GLN A 15 4.804 -0.939 -5.838 1.00 0.00 C ATOM 188 CG GLN A 15 5.730 -0.315 -6.884 1.00 0.00 C ATOM 189 CD GLN A 15 7.197 -0.464 -6.477 1.00 0.00 C ATOM 190 OE1 GLN A 15 7.622 -1.478 -5.948 1.00 0.00 O ATOM 191 NE2 GLN A 15 7.946 0.601 -6.753 1.00 0.00 N ATOM 0 H GLN A 15 2.677 -1.409 -7.037 1.00 0.00 H new ATOM 0 HA GLN A 15 5.082 -2.698 -7.007 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.922 -0.312 -5.708 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.312 -0.978 -4.875 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.567 -0.792 -7.850 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.488 0.741 -7.005 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.527 1.418 -7.197 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.939 0.600 -6.520 1.00 0.00 H new ATOM 200 N LEU A 16 3.459 -3.147 -4.173 1.00 0.00 N ATOM 201 CA LEU A 16 3.381 -3.989 -2.991 1.00 0.00 C ATOM 202 C LEU A 16 2.921 -5.391 -3.399 1.00 0.00 C ATOM 203 O LEU A 16 3.611 -6.375 -3.138 1.00 0.00 O ATOM 204 CB LEU A 16 2.496 -3.338 -1.926 1.00 0.00 C ATOM 205 CG LEU A 16 2.714 -1.841 -1.697 1.00 0.00 C ATOM 206 CD1 LEU A 16 1.626 -1.260 -0.793 1.00 0.00 C ATOM 207 CD2 LEU A 16 4.118 -1.568 -1.153 1.00 0.00 C ATOM 0 H LEU A 16 2.722 -2.445 -4.246 1.00 0.00 H new ATOM 0 HA LEU A 16 4.365 -4.095 -2.534 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.453 -3.495 -2.203 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.657 -3.857 -0.981 1.00 0.00 H new ATOM 0 HG LEU A 16 2.637 -1.334 -2.659 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.805 -0.195 -0.647 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.651 -1.403 -1.259 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.645 -1.767 0.172 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.247 -0.497 -0.999 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.248 -2.089 -0.204 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.861 -1.924 -1.867 1.00 0.00 H new ATOM 219 N MET A 17 1.759 -5.436 -4.033 1.00 0.00 N ATOM 220 CA MET A 17 1.199 -6.701 -4.480 1.00 0.00 C ATOM 221 C MET A 17 2.278 -7.587 -5.105 1.00 0.00 C ATOM 222 O MET A 17 2.178 -8.813 -5.067 1.00 0.00 O ATOM 223 CB MET A 17 0.096 -6.437 -5.507 1.00 0.00 C ATOM 224 CG MET A 17 -1.215 -6.055 -4.817 1.00 0.00 C ATOM 225 SD MET A 17 -2.323 -7.455 -4.795 1.00 0.00 S ATOM 226 CE MET A 17 -2.973 -7.362 -6.455 1.00 0.00 C ATOM 0 H MET A 17 1.190 -4.618 -4.248 1.00 0.00 H new ATOM 0 HA MET A 17 0.785 -7.220 -3.615 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.404 -5.636 -6.179 1.00 0.00 H new ATOM 0 HB3 MET A 17 -0.056 -7.326 -6.119 1.00 0.00 H new ATOM 0 HG2 MET A 17 -1.016 -5.722 -3.798 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.681 -5.220 -5.340 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.751 -8.114 -6.584 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.394 -6.371 -6.626 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.171 -7.543 -7.170 1.00 0.00 H new ATOM 236 N ASP A 18 3.284 -6.933 -5.666 1.00 0.00 N ATOM 237 CA ASP A 18 4.381 -7.647 -6.299 1.00 0.00 C ATOM 238 C ASP A 18 5.223 -8.336 -5.223 1.00 0.00 C ATOM 239 O ASP A 18 5.540 -9.519 -5.341 1.00 0.00 O ATOM 240 CB ASP A 18 5.290 -6.688 -7.069 1.00 0.00 C ATOM 241 CG ASP A 18 6.704 -7.209 -7.333 1.00 0.00 C ATOM 242 OD1 ASP A 18 6.845 -8.448 -7.425 1.00 0.00 O ATOM 243 OD2 ASP A 18 7.613 -6.357 -7.436 1.00 0.00 O ATOM 0 H ASP A 18 3.363 -5.917 -5.696 1.00 0.00 H new ATOM 0 HA ASP A 18 3.956 -8.374 -6.991 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.821 -6.455 -8.025 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.361 -5.753 -6.513 1.00 0.00 H new ATOM 248 N MET A 19 5.562 -7.567 -4.199 1.00 0.00 N ATOM 249 CA MET A 19 6.361 -8.088 -3.104 1.00 0.00 C ATOM 250 C MET A 19 5.790 -9.411 -2.590 1.00 0.00 C ATOM 251 O MET A 19 6.526 -10.251 -2.074 1.00 0.00 O ATOM 252 CB MET A 19 6.393 -7.068 -1.964 1.00 0.00 C ATOM 253 CG MET A 19 7.128 -5.795 -2.388 1.00 0.00 C ATOM 254 SD MET A 19 6.644 -4.433 -1.341 1.00 0.00 S ATOM 255 CE MET A 19 7.091 -5.095 0.256 1.00 0.00 C ATOM 0 H MET A 19 5.298 -6.586 -4.105 1.00 0.00 H new ATOM 0 HA MET A 19 7.372 -8.268 -3.470 1.00 0.00 H new ATOM 0 HB2 MET A 19 5.375 -6.821 -1.663 1.00 0.00 H new ATOM 0 HB3 MET A 19 6.885 -7.504 -1.095 1.00 0.00 H new ATOM 0 HG2 MET A 19 8.205 -5.949 -2.324 1.00 0.00 H new ATOM 0 HG3 MET A 19 6.900 -5.563 -3.428 1.00 0.00 H new ATOM 0 HE1 MET A 19 6.937 -4.334 1.021 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.470 -5.963 0.477 1.00 0.00 H new ATOM 0 HE3 MET A 19 8.140 -5.392 0.246 1.00 0.00 H new ATOM 265 N GLY A 20 4.483 -9.556 -2.748 1.00 0.00 N ATOM 266 CA GLY A 20 3.804 -10.762 -2.306 1.00 0.00 C ATOM 267 C GLY A 20 2.838 -10.460 -1.159 1.00 0.00 C ATOM 268 O GLY A 20 3.096 -10.826 -0.013 1.00 0.00 O ATOM 0 H GLY A 20 3.875 -8.858 -3.176 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.257 -11.202 -3.140 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.539 -11.499 -1.982 1.00 0.00 H new ATOM 272 N PHE A 21 1.747 -9.794 -1.507 1.00 0.00 N ATOM 273 CA PHE A 21 0.742 -9.438 -0.520 1.00 0.00 C ATOM 274 C PHE A 21 -0.669 -9.594 -1.093 1.00 0.00 C ATOM 275 O PHE A 21 -0.841 -9.704 -2.306 1.00 0.00 O ATOM 276 CB PHE A 21 0.972 -7.969 -0.157 1.00 0.00 C ATOM 277 CG PHE A 21 2.057 -7.753 0.901 1.00 0.00 C ATOM 278 CD1 PHE A 21 2.046 -8.487 2.046 1.00 0.00 C ATOM 279 CD2 PHE A 21 3.031 -6.826 0.695 1.00 0.00 C ATOM 280 CE1 PHE A 21 3.053 -8.286 3.027 1.00 0.00 C ATOM 281 CE2 PHE A 21 4.038 -6.625 1.676 1.00 0.00 C ATOM 282 CZ PHE A 21 4.028 -7.359 2.821 1.00 0.00 C ATOM 0 H PHE A 21 1.537 -9.492 -2.458 1.00 0.00 H new ATOM 0 HA PHE A 21 0.827 -10.090 0.349 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.244 -7.421 -1.059 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.036 -7.544 0.205 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.272 -9.222 2.209 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.038 -6.243 -0.214 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.045 -8.869 3.936 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.812 -5.889 1.513 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.794 -7.206 3.567 1.00 0.00 H new ATOM 292 N THR A 22 -1.641 -9.598 -0.193 1.00 0.00 N ATOM 293 CA THR A 22 -3.031 -9.739 -0.594 1.00 0.00 C ATOM 294 C THR A 22 -3.600 -8.387 -1.030 1.00 0.00 C ATOM 295 O THR A 22 -3.456 -7.392 -0.321 1.00 0.00 O ATOM 296 CB THR A 22 -3.796 -10.374 0.568 1.00 0.00 C ATOM 297 OG1 THR A 22 -3.493 -9.538 1.682 1.00 0.00 O ATOM 298 CG2 THR A 22 -3.232 -11.741 0.964 1.00 0.00 C ATOM 0 H THR A 22 -1.494 -9.506 0.812 1.00 0.00 H new ATOM 0 HA THR A 22 -3.128 -10.392 -1.461 1.00 0.00 H new ATOM 0 HB THR A 22 -4.846 -10.480 0.296 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.265 -8.639 1.364 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.811 -12.147 1.793 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.291 -12.419 0.113 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.191 -11.631 1.268 1.00 0.00 H new ATOM 306 N ARG A 23 -4.234 -8.395 -2.193 1.00 0.00 N ATOM 307 CA ARG A 23 -4.825 -7.182 -2.732 1.00 0.00 C ATOM 308 C ARG A 23 -5.715 -6.514 -1.682 1.00 0.00 C ATOM 309 O ARG A 23 -5.690 -5.294 -1.527 1.00 0.00 O ATOM 310 CB ARG A 23 -5.657 -7.482 -3.980 1.00 0.00 C ATOM 311 CG ARG A 23 -6.309 -6.209 -4.523 1.00 0.00 C ATOM 312 CD ARG A 23 -6.520 -6.303 -6.035 1.00 0.00 C ATOM 313 NE ARG A 23 -6.830 -4.966 -6.588 1.00 0.00 N ATOM 314 CZ ARG A 23 -7.000 -4.713 -7.893 1.00 0.00 C ATOM 315 NH1 ARG A 23 -6.891 -5.705 -8.787 1.00 0.00 N ATOM 316 NH2 ARG A 23 -7.279 -3.468 -8.303 1.00 0.00 N ATOM 0 H ARG A 23 -4.351 -9.223 -2.777 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.012 -6.510 -3.005 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.022 -7.925 -4.747 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.427 -8.216 -3.741 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.267 -6.047 -4.028 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.681 -5.348 -4.293 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.625 -6.704 -6.511 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.334 -6.994 -6.254 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.920 -4.188 -5.935 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.679 -6.652 -8.474 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.020 -5.513 -9.780 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.362 -2.713 -7.622 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.408 -3.275 -9.296 1.00 0.00 H new ATOM 330 N GLU A 24 -6.480 -7.343 -0.987 1.00 0.00 N ATOM 331 CA GLU A 24 -7.377 -6.848 0.044 1.00 0.00 C ATOM 332 C GLU A 24 -6.648 -5.852 0.948 1.00 0.00 C ATOM 333 O GLU A 24 -6.979 -4.668 0.966 1.00 0.00 O ATOM 334 CB GLU A 24 -7.964 -8.001 0.860 1.00 0.00 C ATOM 335 CG GLU A 24 -9.258 -8.517 0.228 1.00 0.00 C ATOM 336 CD GLU A 24 -10.331 -8.754 1.293 1.00 0.00 C ATOM 337 OE1 GLU A 24 -10.884 -7.743 1.777 1.00 0.00 O ATOM 338 OE2 GLU A 24 -10.575 -9.941 1.599 1.00 0.00 O ATOM 0 H GLU A 24 -6.497 -8.354 -1.118 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.205 -6.331 -0.440 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.238 -8.812 0.925 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.161 -7.667 1.879 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.621 -7.797 -0.505 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.060 -9.446 -0.308 1.00 0.00 H new ATOM 345 N HIS A 25 -5.668 -6.369 1.675 1.00 0.00 N ATOM 346 CA HIS A 25 -4.890 -5.540 2.579 1.00 0.00 C ATOM 347 C HIS A 25 -4.197 -4.429 1.788 1.00 0.00 C ATOM 348 O HIS A 25 -4.300 -3.255 2.139 1.00 0.00 O ATOM 349 CB HIS A 25 -3.909 -6.391 3.388 1.00 0.00 C ATOM 350 CG HIS A 25 -3.685 -5.896 4.797 1.00 0.00 C ATOM 351 ND1 HIS A 25 -2.508 -5.288 5.200 1.00 0.00 N ATOM 352 CD2 HIS A 25 -4.498 -5.925 5.892 1.00 0.00 C ATOM 353 CE1 HIS A 25 -2.619 -4.971 6.481 1.00 0.00 C ATOM 354 NE2 HIS A 25 -3.852 -5.366 6.909 1.00 0.00 N ATOM 0 H HIS A 25 -5.395 -7.352 1.656 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.552 -5.065 3.303 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.280 -7.415 3.428 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.952 -6.418 2.867 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.497 -6.333 5.926 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.865 -4.485 7.082 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -4.218 -5.251 7.854 1.00 0.00 H new ATOM 362 N ALA A 26 -3.506 -4.839 0.734 1.00 0.00 N ATOM 363 CA ALA A 26 -2.797 -3.893 -0.110 1.00 0.00 C ATOM 364 C ALA A 26 -3.674 -2.660 -0.337 1.00 0.00 C ATOM 365 O ALA A 26 -3.277 -1.543 -0.009 1.00 0.00 O ATOM 366 CB ALA A 26 -2.401 -4.575 -1.421 1.00 0.00 C ATOM 0 H ALA A 26 -3.422 -5.814 0.446 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.879 -3.560 0.375 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.869 -3.865 -2.054 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.754 -5.426 -1.208 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.297 -4.920 -1.937 1.00 0.00 H new ATOM 372 N MET A 27 -4.850 -2.904 -0.895 1.00 0.00 N ATOM 373 CA MET A 27 -5.787 -1.828 -1.168 1.00 0.00 C ATOM 374 C MET A 27 -6.039 -0.989 0.086 1.00 0.00 C ATOM 375 O MET A 27 -5.742 0.205 0.109 1.00 0.00 O ATOM 376 CB MET A 27 -7.110 -2.416 -1.664 1.00 0.00 C ATOM 377 CG MET A 27 -7.303 -2.147 -3.158 1.00 0.00 C ATOM 378 SD MET A 27 -8.607 -0.953 -3.401 1.00 0.00 S ATOM 379 CE MET A 27 -8.280 -0.475 -5.089 1.00 0.00 C ATOM 0 H MET A 27 -5.176 -3.832 -1.166 1.00 0.00 H new ATOM 0 HA MET A 27 -5.357 -1.182 -1.934 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.127 -3.490 -1.479 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.938 -1.983 -1.103 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.374 -1.777 -3.592 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.548 -3.075 -3.674 1.00 0.00 H new ATOM 0 HE1 MET A 27 -8.423 0.600 -5.197 1.00 0.00 H new ATOM 0 HE2 MET A 27 -7.253 -0.732 -5.348 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.964 -1.000 -5.755 1.00 0.00 H new ATOM 389 N GLU A 28 -6.586 -1.646 1.099 1.00 0.00 N ATOM 390 CA GLU A 28 -6.882 -0.975 2.353 1.00 0.00 C ATOM 391 C GLU A 28 -5.658 -0.195 2.840 1.00 0.00 C ATOM 392 O GLU A 28 -5.785 0.933 3.312 1.00 0.00 O ATOM 393 CB GLU A 28 -7.351 -1.975 3.412 1.00 0.00 C ATOM 394 CG GLU A 28 -7.776 -1.256 4.694 1.00 0.00 C ATOM 395 CD GLU A 28 -9.229 -0.786 4.603 1.00 0.00 C ATOM 396 OE1 GLU A 28 -10.035 -1.542 4.017 1.00 0.00 O ATOM 397 OE2 GLU A 28 -9.502 0.318 5.122 1.00 0.00 O ATOM 0 H GLU A 28 -6.832 -2.636 1.076 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.694 -0.269 2.182 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -8.186 -2.557 3.023 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.548 -2.678 3.634 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.659 -1.925 5.546 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.124 -0.401 4.869 1.00 0.00 H new ATOM 404 N ALA A 29 -4.502 -0.829 2.708 1.00 0.00 N ATOM 405 CA ALA A 29 -3.257 -0.208 3.128 1.00 0.00 C ATOM 406 C ALA A 29 -3.162 1.195 2.526 1.00 0.00 C ATOM 407 O ALA A 29 -3.224 2.189 3.247 1.00 0.00 O ATOM 408 CB ALA A 29 -2.080 -1.098 2.721 1.00 0.00 C ATOM 0 H ALA A 29 -4.401 -1.765 2.317 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.228 -0.103 4.213 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.146 -0.633 3.036 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.179 -2.073 3.199 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.076 -1.223 1.638 1.00 0.00 H new ATOM 414 N LEU A 30 -3.014 1.231 1.210 1.00 0.00 N ATOM 415 CA LEU A 30 -2.910 2.495 0.502 1.00 0.00 C ATOM 416 C LEU A 30 -4.007 3.442 0.995 1.00 0.00 C ATOM 417 O LEU A 30 -3.717 4.522 1.505 1.00 0.00 O ATOM 418 CB LEU A 30 -2.929 2.267 -1.010 1.00 0.00 C ATOM 419 CG LEU A 30 -1.562 2.159 -1.690 1.00 0.00 C ATOM 420 CD1 LEU A 30 -1.661 1.371 -2.997 1.00 0.00 C ATOM 421 CD2 LEU A 30 -0.944 3.542 -1.899 1.00 0.00 C ATOM 0 H LEU A 30 -2.964 0.404 0.615 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.954 2.973 0.716 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.487 1.353 -1.212 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.480 3.085 -1.474 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.894 1.605 -1.030 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.676 1.309 -3.460 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.028 0.366 -2.789 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.349 1.876 -3.675 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.027 3.437 -2.384 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.601 4.143 -2.528 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.817 4.033 -0.934 1.00 0.00 H new ATOM 433 N LEU A 31 -5.245 3.001 0.824 1.00 0.00 N ATOM 434 CA LEU A 31 -6.387 3.795 1.245 1.00 0.00 C ATOM 435 C LEU A 31 -6.113 4.378 2.633 1.00 0.00 C ATOM 436 O LEU A 31 -6.217 5.588 2.833 1.00 0.00 O ATOM 437 CB LEU A 31 -7.672 2.968 1.168 1.00 0.00 C ATOM 438 CG LEU A 31 -8.200 2.679 -0.238 1.00 0.00 C ATOM 439 CD1 LEU A 31 -8.512 1.191 -0.411 1.00 0.00 C ATOM 440 CD2 LEU A 31 -9.409 3.559 -0.561 1.00 0.00 C ATOM 0 H LEU A 31 -5.482 2.104 0.400 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.536 4.637 0.569 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.499 2.017 1.672 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.450 3.489 1.727 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.418 2.930 -0.955 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.886 1.012 -1.419 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.605 0.608 -0.252 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.268 0.891 0.315 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.765 3.334 -1.566 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.204 3.363 0.158 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.120 4.609 -0.505 1.00 0.00 H new ATOM 452 N ASN A 32 -5.768 3.492 3.555 1.00 0.00 N ATOM 453 CA ASN A 32 -5.479 3.904 4.918 1.00 0.00 C ATOM 454 C ASN A 32 -4.307 4.889 4.911 1.00 0.00 C ATOM 455 O ASN A 32 -4.425 6.003 5.419 1.00 0.00 O ATOM 456 CB ASN A 32 -5.083 2.706 5.784 1.00 0.00 C ATOM 457 CG ASN A 32 -6.278 2.196 6.593 1.00 0.00 C ATOM 458 OD1 ASN A 32 -6.257 2.142 7.811 1.00 0.00 O ATOM 459 ND2 ASN A 32 -7.317 1.828 5.849 1.00 0.00 N ATOM 0 H ASN A 32 -5.682 2.490 3.385 1.00 0.00 H new ATOM 0 HA ASN A 32 -6.378 4.365 5.328 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.700 1.906 5.151 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.277 2.992 6.460 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -8.164 1.474 6.295 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.267 1.899 4.833 1.00 0.00 H new ATOM 466 N THR A 33 -3.204 4.442 4.329 1.00 0.00 N ATOM 467 CA THR A 33 -2.013 5.270 4.248 1.00 0.00 C ATOM 468 C THR A 33 -2.223 6.413 3.253 1.00 0.00 C ATOM 469 O THR A 33 -3.356 6.720 2.885 1.00 0.00 O ATOM 470 CB THR A 33 -0.831 4.365 3.894 1.00 0.00 C ATOM 471 OG1 THR A 33 -1.232 3.730 2.682 1.00 0.00 O ATOM 472 CG2 THR A 33 -0.661 3.210 4.882 1.00 0.00 C ATOM 0 H THR A 33 -3.110 3.517 3.909 1.00 0.00 H new ATOM 0 HA THR A 33 -1.799 5.749 5.203 1.00 0.00 H new ATOM 0 HB THR A 33 0.084 4.956 3.867 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.693 2.891 2.890 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.191 2.599 4.584 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.490 3.609 5.882 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.563 2.598 4.885 1.00 0.00 H new ATOM 480 N SER A 34 -1.114 7.011 2.845 1.00 0.00 N ATOM 481 CA SER A 34 -1.163 8.113 1.899 1.00 0.00 C ATOM 482 C SER A 34 -0.049 7.962 0.861 1.00 0.00 C ATOM 483 O SER A 34 -0.287 8.113 -0.336 1.00 0.00 O ATOM 484 CB SER A 34 -1.041 9.460 2.615 1.00 0.00 C ATOM 485 OG SER A 34 -1.711 10.501 1.911 1.00 0.00 O ATOM 0 H SER A 34 -0.176 6.754 3.152 1.00 0.00 H new ATOM 0 HA SER A 34 -2.128 8.086 1.394 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.456 9.376 3.619 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.012 9.717 2.726 1.00 0.00 H new ATOM 0 HG SER A 34 -1.611 11.344 2.401 1.00 0.00 H new ATOM 491 N THR A 35 1.143 7.665 1.358 1.00 0.00 N ATOM 492 CA THR A 35 2.294 7.491 0.488 1.00 0.00 C ATOM 493 C THR A 35 2.656 6.009 0.372 1.00 0.00 C ATOM 494 O THR A 35 2.115 5.175 1.097 1.00 0.00 O ATOM 495 CB THR A 35 3.434 8.353 1.035 1.00 0.00 C ATOM 496 OG1 THR A 35 3.651 7.849 2.349 1.00 0.00 O ATOM 497 CG2 THR A 35 3.013 9.807 1.259 1.00 0.00 C ATOM 0 H THR A 35 1.337 7.540 2.352 1.00 0.00 H new ATOM 0 HA THR A 35 2.075 7.821 -0.528 1.00 0.00 H new ATOM 0 HB THR A 35 4.276 8.321 0.344 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.376 8.351 2.776 1.00 0.00 H new ATOM 0 HG21 THR A 35 3.858 10.375 1.648 1.00 0.00 H new ATOM 0 HG22 THR A 35 2.688 10.241 0.314 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.192 9.842 1.976 1.00 0.00 H new ATOM 505 N MET A 36 3.568 5.726 -0.547 1.00 0.00 N ATOM 506 CA MET A 36 4.008 4.359 -0.768 1.00 0.00 C ATOM 507 C MET A 36 4.613 3.765 0.506 1.00 0.00 C ATOM 508 O MET A 36 4.156 2.731 0.992 1.00 0.00 O ATOM 509 CB MET A 36 5.049 4.332 -1.888 1.00 0.00 C ATOM 510 CG MET A 36 5.597 2.918 -2.094 1.00 0.00 C ATOM 511 SD MET A 36 6.735 2.899 -3.469 1.00 0.00 S ATOM 512 CE MET A 36 5.938 1.692 -4.515 1.00 0.00 C ATOM 0 H MET A 36 4.014 6.420 -1.147 1.00 0.00 H new ATOM 0 HA MET A 36 3.142 3.760 -1.050 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.601 4.691 -2.815 1.00 0.00 H new ATOM 0 HB3 MET A 36 5.867 5.011 -1.646 1.00 0.00 H new ATOM 0 HG2 MET A 36 6.101 2.579 -1.189 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.777 2.225 -2.280 1.00 0.00 H new ATOM 0 HE1 MET A 36 6.211 1.874 -5.554 1.00 0.00 H new ATOM 0 HE2 MET A 36 6.259 0.691 -4.226 1.00 0.00 H new ATOM 0 HE3 MET A 36 4.857 1.772 -4.404 1.00 0.00 H new ATOM 522 N GLU A 37 5.633 4.444 1.011 1.00 0.00 N ATOM 523 CA GLU A 37 6.305 3.997 2.218 1.00 0.00 C ATOM 524 C GLU A 37 5.288 3.446 3.220 1.00 0.00 C ATOM 525 O GLU A 37 5.263 2.246 3.488 1.00 0.00 O ATOM 526 CB GLU A 37 7.128 5.128 2.839 1.00 0.00 C ATOM 527 CG GLU A 37 8.625 4.822 2.762 1.00 0.00 C ATOM 528 CD GLU A 37 9.398 5.597 3.832 1.00 0.00 C ATOM 529 OE1 GLU A 37 9.474 5.075 4.966 1.00 0.00 O ATOM 530 OE2 GLU A 37 9.895 6.692 3.492 1.00 0.00 O ATOM 0 H GLU A 37 6.010 5.301 0.605 1.00 0.00 H new ATOM 0 HA GLU A 37 6.993 3.195 1.950 1.00 0.00 H new ATOM 0 HB2 GLU A 37 6.917 6.063 2.320 1.00 0.00 H new ATOM 0 HB3 GLU A 37 6.835 5.267 3.879 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.789 3.752 2.893 1.00 0.00 H new ATOM 0 HG3 GLU A 37 9.003 5.084 1.774 1.00 0.00 H new ATOM 537 N GLN A 38 4.473 4.350 3.745 1.00 0.00 N ATOM 538 CA GLN A 38 3.457 3.969 4.710 1.00 0.00 C ATOM 539 C GLN A 38 2.831 2.628 4.322 1.00 0.00 C ATOM 540 O GLN A 38 2.799 1.698 5.126 1.00 0.00 O ATOM 541 CB GLN A 38 2.388 5.056 4.838 1.00 0.00 C ATOM 542 CG GLN A 38 2.855 6.178 5.768 1.00 0.00 C ATOM 543 CD GLN A 38 1.823 7.307 5.827 1.00 0.00 C ATOM 544 OE1 GLN A 38 1.028 7.409 6.746 1.00 0.00 O ATOM 545 NE2 GLN A 38 1.882 8.146 4.796 1.00 0.00 N ATOM 0 H GLN A 38 4.496 5.345 3.520 1.00 0.00 H new ATOM 0 HA GLN A 38 3.933 3.857 5.684 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.161 5.466 3.854 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.466 4.620 5.222 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.021 5.780 6.769 1.00 0.00 H new ATOM 0 HG3 GLN A 38 3.810 6.571 5.419 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.573 8.002 4.060 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.236 8.933 4.742 1.00 0.00 H new ATOM 554 N ALA A 39 2.349 2.571 3.089 1.00 0.00 N ATOM 555 CA ALA A 39 1.726 1.359 2.584 1.00 0.00 C ATOM 556 C ALA A 39 2.556 0.148 3.013 1.00 0.00 C ATOM 557 O ALA A 39 2.013 -0.834 3.519 1.00 0.00 O ATOM 558 CB ALA A 39 1.578 1.456 1.064 1.00 0.00 C ATOM 0 H ALA A 39 2.377 3.345 2.425 1.00 0.00 H new ATOM 0 HA ALA A 39 0.726 1.238 3.002 1.00 0.00 H new ATOM 0 HB1 ALA A 39 1.111 0.547 0.685 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.956 2.315 0.813 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.562 1.575 0.610 1.00 0.00 H new ATOM 564 N THR A 40 3.859 0.256 2.795 1.00 0.00 N ATOM 565 CA THR A 40 4.769 -0.819 3.153 1.00 0.00 C ATOM 566 C THR A 40 4.481 -1.311 4.573 1.00 0.00 C ATOM 567 O THR A 40 4.063 -2.451 4.766 1.00 0.00 O ATOM 568 CB THR A 40 6.199 -0.310 2.964 1.00 0.00 C ATOM 569 OG1 THR A 40 6.133 0.479 1.779 1.00 0.00 O ATOM 570 CG2 THR A 40 7.178 -1.431 2.611 1.00 0.00 C ATOM 0 H THR A 40 4.306 1.071 2.375 1.00 0.00 H new ATOM 0 HA THR A 40 4.630 -1.687 2.508 1.00 0.00 H new ATOM 0 HB THR A 40 6.530 0.187 3.876 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.016 1.422 2.020 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.178 -1.015 2.488 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.188 -2.170 3.412 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.866 -1.907 1.681 1.00 0.00 H new ATOM 578 N GLU A 41 4.717 -0.426 5.531 1.00 0.00 N ATOM 579 CA GLU A 41 4.489 -0.755 6.927 1.00 0.00 C ATOM 580 C GLU A 41 3.195 -1.557 7.079 1.00 0.00 C ATOM 581 O GLU A 41 3.220 -2.706 7.518 1.00 0.00 O ATOM 582 CB GLU A 41 4.456 0.507 7.790 1.00 0.00 C ATOM 583 CG GLU A 41 4.780 0.183 9.250 1.00 0.00 C ATOM 584 CD GLU A 41 3.699 0.727 10.186 1.00 0.00 C ATOM 585 OE1 GLU A 41 3.278 1.881 9.955 1.00 0.00 O ATOM 586 OE2 GLU A 41 3.319 -0.023 11.111 1.00 0.00 O ATOM 0 H GLU A 41 5.064 0.519 5.367 1.00 0.00 H new ATOM 0 HA GLU A 41 5.318 -1.371 7.274 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.174 1.232 7.407 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.471 0.969 7.727 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.866 -0.896 9.376 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.746 0.613 9.516 1.00 0.00 H new ATOM 593 N TYR A 42 2.095 -0.920 6.707 1.00 0.00 N ATOM 594 CA TYR A 42 0.793 -1.559 6.796 1.00 0.00 C ATOM 595 C TYR A 42 0.884 -3.041 6.428 1.00 0.00 C ATOM 596 O TYR A 42 0.362 -3.895 7.144 1.00 0.00 O ATOM 597 CB TYR A 42 -0.098 -0.847 5.776 1.00 0.00 C ATOM 598 CG TYR A 42 -1.590 -1.138 5.943 1.00 0.00 C ATOM 599 CD1 TYR A 42 -2.124 -2.311 5.450 1.00 0.00 C ATOM 600 CD2 TYR A 42 -2.403 -0.226 6.586 1.00 0.00 C ATOM 601 CE1 TYR A 42 -3.529 -2.585 5.607 1.00 0.00 C ATOM 602 CE2 TYR A 42 -3.808 -0.500 6.743 1.00 0.00 C ATOM 603 CZ TYR A 42 -4.302 -1.666 6.246 1.00 0.00 C ATOM 604 OH TYR A 42 -5.629 -1.924 6.394 1.00 0.00 O ATOM 0 H TYR A 42 2.078 0.033 6.343 1.00 0.00 H new ATOM 0 HA TYR A 42 0.402 -1.492 7.811 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.063 0.228 5.856 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.209 -1.142 4.772 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.488 -3.024 4.946 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -1.985 0.693 6.971 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -3.959 -3.499 5.226 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.455 0.205 7.244 1.00 0.00 H new ATOM 0 HH TYR A 42 -6.056 -1.181 6.870 1.00 0.00 H new ATOM 614 N LEU A 43 1.551 -3.302 5.313 1.00 0.00 N ATOM 615 CA LEU A 43 1.717 -4.666 4.842 1.00 0.00 C ATOM 616 C LEU A 43 2.779 -5.369 5.691 1.00 0.00 C ATOM 617 O LEU A 43 2.522 -6.429 6.259 1.00 0.00 O ATOM 618 CB LEU A 43 2.019 -4.682 3.342 1.00 0.00 C ATOM 619 CG LEU A 43 0.837 -4.387 2.417 1.00 0.00 C ATOM 620 CD1 LEU A 43 1.319 -3.908 1.047 1.00 0.00 C ATOM 621 CD2 LEU A 43 -0.089 -5.600 2.306 1.00 0.00 C ATOM 0 H LEU A 43 1.983 -2.591 4.722 1.00 0.00 H new ATOM 0 HA LEU A 43 0.790 -5.226 4.963 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.803 -3.952 3.142 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.422 -5.661 3.083 1.00 0.00 H new ATOM 0 HG LEU A 43 0.255 -3.576 2.855 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.459 -3.705 0.409 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.905 -2.997 1.166 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.937 -4.680 0.588 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.921 -5.363 1.643 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.467 -6.446 1.903 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.474 -5.856 3.293 1.00 0.00 H new ATOM 633 N LEU A 44 3.948 -4.749 5.750 1.00 0.00 N ATOM 634 CA LEU A 44 5.050 -5.302 6.519 1.00 0.00 C ATOM 635 C LEU A 44 4.513 -5.869 7.835 1.00 0.00 C ATOM 636 O LEU A 44 4.868 -6.980 8.226 1.00 0.00 O ATOM 637 CB LEU A 44 6.151 -4.256 6.705 1.00 0.00 C ATOM 638 CG LEU A 44 7.273 -4.271 5.663 1.00 0.00 C ATOM 639 CD1 LEU A 44 8.157 -3.030 5.792 1.00 0.00 C ATOM 640 CD2 LEU A 44 8.085 -5.565 5.752 1.00 0.00 C ATOM 0 H LEU A 44 4.156 -3.869 5.278 1.00 0.00 H new ATOM 0 HA LEU A 44 5.514 -6.128 5.980 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.691 -3.268 6.700 1.00 0.00 H new ATOM 0 HB3 LEU A 44 6.595 -4.396 7.690 1.00 0.00 H new ATOM 0 HG LEU A 44 6.820 -4.242 4.672 1.00 0.00 H new ATOM 0 HD11 LEU A 44 8.946 -3.065 5.041 1.00 0.00 H new ATOM 0 HD12 LEU A 44 7.553 -2.135 5.642 1.00 0.00 H new ATOM 0 HD13 LEU A 44 8.604 -3.003 6.786 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.875 -5.551 5.002 1.00 0.00 H new ATOM 0 HD22 LEU A 44 8.528 -5.649 6.744 1.00 0.00 H new ATOM 0 HD23 LEU A 44 7.431 -6.418 5.574 1.00 0.00 H new ATOM 652 N THR A 45 3.667 -5.081 8.481 1.00 0.00 N ATOM 653 CA THR A 45 3.078 -5.491 9.744 1.00 0.00 C ATOM 654 C THR A 45 2.169 -6.705 9.540 1.00 0.00 C ATOM 655 O THR A 45 2.304 -7.709 10.237 1.00 0.00 O ATOM 656 CB THR A 45 2.353 -4.283 10.342 1.00 0.00 C ATOM 657 OG1 THR A 45 1.568 -3.780 9.264 1.00 0.00 O ATOM 658 CG2 THR A 45 3.306 -3.134 10.676 1.00 0.00 C ATOM 0 H THR A 45 3.375 -4.160 8.153 1.00 0.00 H new ATOM 0 HA THR A 45 3.843 -5.812 10.451 1.00 0.00 H new ATOM 0 HB THR A 45 1.823 -4.589 11.244 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.059 -3.066 8.807 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.740 -2.303 11.097 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.046 -3.474 11.401 1.00 0.00 H new ATOM 0 HG23 THR A 45 3.812 -2.806 9.768 1.00 0.00 H new ATOM 666 N HIS A 46 1.264 -6.572 8.581 1.00 0.00 N ATOM 667 CA HIS A 46 0.334 -7.646 8.276 1.00 0.00 C ATOM 668 C HIS A 46 1.051 -8.993 8.387 1.00 0.00 C ATOM 669 O HIS A 46 1.748 -9.407 7.463 1.00 0.00 O ATOM 670 CB HIS A 46 -0.315 -7.430 6.907 1.00 0.00 C ATOM 671 CG HIS A 46 -1.191 -8.574 6.456 1.00 0.00 C ATOM 672 ND1 HIS A 46 -2.225 -9.076 7.227 1.00 0.00 N ATOM 673 CD2 HIS A 46 -1.176 -9.308 5.306 1.00 0.00 C ATOM 674 CE1 HIS A 46 -2.800 -10.067 6.561 1.00 0.00 C ATOM 675 NE2 HIS A 46 -2.148 -10.210 5.372 1.00 0.00 N ATOM 0 H HIS A 46 1.155 -5.737 8.005 1.00 0.00 H new ATOM 0 HA HIS A 46 -0.479 -7.646 9.003 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -0.913 -6.519 6.939 1.00 0.00 H new ATOM 0 HB3 HIS A 46 0.468 -7.271 6.166 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -0.490 -9.177 4.482 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -3.638 -10.658 6.900 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -2.370 -10.897 4.652 1.00 0.00 H new ATOM 683 N PRO A 47 0.849 -9.656 9.558 1.00 0.00 N ATOM 684 CA PRO A 47 1.468 -10.948 9.802 1.00 0.00 C ATOM 685 C PRO A 47 0.761 -12.052 9.014 1.00 0.00 C ATOM 686 O PRO A 47 0.942 -13.235 9.298 1.00 0.00 O ATOM 687 CB PRO A 47 1.385 -11.145 11.307 1.00 0.00 C ATOM 688 CG PRO A 47 0.316 -10.182 11.795 1.00 0.00 C ATOM 689 CD PRO A 47 0.030 -9.195 10.675 1.00 0.00 C ATOM 0 HA PRO A 47 2.504 -10.989 9.465 1.00 0.00 H new ATOM 0 HB2 PRO A 47 1.125 -12.175 11.552 1.00 0.00 H new ATOM 0 HB3 PRO A 47 2.344 -10.937 11.782 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -0.590 -10.724 12.067 1.00 0.00 H new ATOM 0 HG3 PRO A 47 0.654 -9.658 12.689 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -1.028 -9.188 10.414 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.293 -8.178 10.966 1.00 0.00 H new TER 697 PRO A 47