USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 488 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 16 ASN : amide:sc=-0.00658 X(o=-0.21,f=-0.091) USER MOD Set 1.2: A 57 TYR OH : rot 70:sc= -0.199 USER MOD Set 2.1: A 15 TYR OH : rot 165:sc= 0 USER MOD Set 2.2: A 34 MET CE :methyl -112:sc=-0.00262 (180deg=-1.64) USER MOD Set 2.3: A 38 MET CE :methyl 179:sc=-0.00715 (180deg=-0.00852) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.00367 USER MOD Single : A 9 THR OG1 : rot 110:sc= 0.537 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 13 SER OG : rot -1:sc= 0.738 USER MOD Single : A 20 LYS NZ :NH3+ 166:sc= -0.0884 (180deg=-0.31) USER MOD Single : A 24 MET CE :methyl -135:sc= 0 (180deg=-0.226) USER MOD Single : A 26 ASN : amide:sc= 0.0847 K(o=0.085,f=-1.2!) USER MOD Single : A 28 ASN : amide:sc= 0.628 K(o=0.63,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 71:sc= 0.757 USER MOD Single : A 48 LYS NZ :NH3+ -171:sc= 0.68 (180deg=0.49) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= 0 X(o=0,f=-0.024) USER MOD ----------------------------------------------------------------- ATOM 63 N LEU A 4 -8.837 -0.118 4.154 1.00 54.53 N ATOM 64 CA LEU A 4 -7.754 0.848 4.076 1.00 20.30 C ATOM 65 C LEU A 4 -8.372 2.220 3.880 1.00 63.41 C ATOM 66 O LEU A 4 -9.467 2.322 3.311 1.00 31.42 O ATOM 67 CB LEU A 4 -6.797 0.557 2.906 1.00 42.43 C ATOM 68 CG LEU A 4 -6.092 -0.802 2.913 1.00 2.31 C ATOM 69 CD1 LEU A 4 -6.920 -1.851 2.195 1.00 55.32 C ATOM 70 CD2 LEU A 4 -4.727 -0.684 2.271 1.00 63.22 C ATOM 0 HA LEU A 4 -7.170 0.793 4.995 1.00 20.30 H new ATOM 0 HB2 LEU A 4 -7.360 0.643 1.977 1.00 42.43 H new ATOM 0 HB3 LEU A 4 -6.034 1.335 2.889 1.00 42.43 H new ATOM 0 HG LEU A 4 -5.972 -1.117 3.950 1.00 2.31 H new ATOM 0 HD11 LEU A 4 -6.395 -2.806 2.216 1.00 55.32 H new ATOM 0 HD12 LEU A 4 -7.884 -1.956 2.692 1.00 55.32 H new ATOM 0 HD13 LEU A 4 -7.077 -1.545 1.161 1.00 55.32 H new ATOM 0 HD21 LEU A 4 -4.235 -1.656 2.282 1.00 63.22 H new ATOM 0 HD22 LEU A 4 -4.837 -0.344 1.241 1.00 63.22 H new ATOM 0 HD23 LEU A 4 -4.124 0.034 2.827 1.00 63.22 H new ATOM 82 N THR A 5 -7.693 3.271 4.333 1.00 50.12 N ATOM 83 CA THR A 5 -8.208 4.627 4.172 1.00 73.22 C ATOM 84 C THR A 5 -8.006 5.084 2.712 1.00 32.31 C ATOM 85 O THR A 5 -7.357 4.383 1.930 1.00 2.20 O ATOM 86 CB THR A 5 -7.578 5.621 5.206 1.00 30.35 C ATOM 87 OG1 THR A 5 -8.401 6.789 5.319 1.00 65.53 O ATOM 88 CG2 THR A 5 -6.167 6.054 4.830 1.00 14.34 C ATOM 0 H THR A 5 -6.793 3.211 4.810 1.00 50.12 H new ATOM 0 HA THR A 5 -9.277 4.625 4.384 1.00 73.22 H new ATOM 0 HB THR A 5 -7.521 5.088 6.155 1.00 30.35 H new ATOM 0 HG1 THR A 5 -8.004 7.407 5.968 1.00 65.53 H new ATOM 0 HG21 THR A 5 -5.784 6.742 5.584 1.00 14.34 H new ATOM 0 HG22 THR A 5 -5.520 5.178 4.776 1.00 14.34 H new ATOM 0 HG23 THR A 5 -6.185 6.552 3.861 1.00 14.34 H new ATOM 96 N ILE A 6 -8.581 6.235 2.360 1.00 74.44 N ATOM 97 CA ILE A 6 -8.652 6.706 0.968 1.00 20.13 C ATOM 98 C ILE A 6 -7.250 6.929 0.365 1.00 12.24 C ATOM 99 O ILE A 6 -7.018 6.612 -0.800 1.00 15.44 O ATOM 100 CB ILE A 6 -9.504 8.014 0.853 1.00 62.15 C ATOM 101 CG1 ILE A 6 -10.754 7.970 1.761 1.00 11.55 C ATOM 102 CG2 ILE A 6 -9.938 8.254 -0.589 1.00 11.44 C ATOM 103 CD1 ILE A 6 -11.758 6.882 1.425 1.00 34.43 C ATOM 0 H ILE A 6 -9.013 6.871 3.030 1.00 74.44 H new ATOM 0 HA ILE A 6 -9.144 5.920 0.395 1.00 20.13 H new ATOM 0 HB ILE A 6 -8.867 8.834 1.183 1.00 62.15 H new ATOM 0 HG12 ILE A 6 -10.429 7.837 2.793 1.00 11.55 H new ATOM 0 HG13 ILE A 6 -11.257 8.936 1.707 1.00 11.55 H new ATOM 0 HG21 ILE A 6 -10.529 9.168 -0.644 1.00 11.44 H new ATOM 0 HG22 ILE A 6 -9.057 8.353 -1.223 1.00 11.44 H new ATOM 0 HG23 ILE A 6 -10.539 7.412 -0.933 1.00 11.44 H new ATOM 0 HD11 ILE A 6 -12.597 6.935 2.118 1.00 34.43 H new ATOM 0 HD12 ILE A 6 -12.119 7.022 0.406 1.00 34.43 H new ATOM 0 HD13 ILE A 6 -11.279 5.906 1.509 1.00 34.43 H new ATOM 115 N GLU A 7 -6.315 7.416 1.185 1.00 22.42 N ATOM 116 CA GLU A 7 -4.923 7.615 0.763 1.00 55.53 C ATOM 117 C GLU A 7 -4.136 6.303 0.639 1.00 45.40 C ATOM 118 O GLU A 7 -3.166 6.246 -0.111 1.00 14.35 O ATOM 119 CB GLU A 7 -4.189 8.544 1.727 1.00 13.35 C ATOM 120 CG GLU A 7 -3.993 9.954 1.197 1.00 72.42 C ATOM 121 CD GLU A 7 -5.291 10.706 1.058 1.00 24.21 C ATOM 122 OE1 GLU A 7 -5.804 11.170 2.086 1.00 11.42 O ATOM 123 OE2 GLU A 7 -5.801 10.834 -0.071 1.00 43.55 O ATOM 0 H GLU A 7 -6.498 7.682 2.153 1.00 22.42 H new ATOM 0 HA GLU A 7 -4.977 8.066 -0.228 1.00 55.53 H new ATOM 0 HB2 GLU A 7 -4.745 8.593 2.663 1.00 13.35 H new ATOM 0 HB3 GLU A 7 -3.214 8.115 1.958 1.00 13.35 H new ATOM 0 HG2 GLU A 7 -3.330 10.501 1.867 1.00 72.42 H new ATOM 0 HG3 GLU A 7 -3.498 9.908 0.227 1.00 72.42 H new ATOM 130 N GLU A 8 -4.549 5.258 1.364 1.00 1.34 N ATOM 131 CA GLU A 8 -3.876 3.956 1.310 1.00 61.30 C ATOM 132 C GLU A 8 -4.220 3.215 0.024 1.00 15.21 C ATOM 133 O GLU A 8 -3.351 2.599 -0.579 1.00 25.11 O ATOM 134 CB GLU A 8 -4.227 3.105 2.524 1.00 11.01 C ATOM 135 CG GLU A 8 -3.719 3.679 3.831 1.00 50.10 C ATOM 136 CD GLU A 8 -3.983 2.779 5.008 1.00 32.31 C ATOM 137 OE1 GLU A 8 -5.076 2.847 5.602 1.00 2.15 O ATOM 138 OE2 GLU A 8 -3.089 1.998 5.352 1.00 41.21 O ATOM 0 H GLU A 8 -5.348 5.289 1.997 1.00 1.34 H new ATOM 0 HA GLU A 8 -2.802 4.141 1.322 1.00 61.30 H new ATOM 0 HB2 GLU A 8 -5.310 2.996 2.581 1.00 11.01 H new ATOM 0 HB3 GLU A 8 -3.813 2.106 2.390 1.00 11.01 H new ATOM 0 HG2 GLU A 8 -2.647 3.859 3.751 1.00 50.10 H new ATOM 0 HG3 GLU A 8 -4.192 4.645 4.006 1.00 50.10 H new ATOM 145 N THR A 9 -5.481 3.320 -0.405 1.00 60.51 N ATOM 146 CA THR A 9 -5.930 2.769 -1.689 1.00 2.44 C ATOM 147 C THR A 9 -5.416 3.594 -2.876 1.00 11.44 C ATOM 148 O THR A 9 -5.227 3.061 -3.969 1.00 74.30 O ATOM 149 CB THR A 9 -7.460 2.657 -1.745 1.00 10.33 C ATOM 150 OG1 THR A 9 -8.044 3.688 -0.955 1.00 72.43 O ATOM 151 CG2 THR A 9 -7.930 1.300 -1.255 1.00 44.43 C ATOM 0 H THR A 9 -6.217 3.787 0.124 1.00 60.51 H new ATOM 0 HA THR A 9 -5.506 1.768 -1.766 1.00 2.44 H new ATOM 0 HB THR A 9 -7.774 2.768 -2.783 1.00 10.33 H new ATOM 0 HG1 THR A 9 -8.479 4.342 -1.541 1.00 72.43 H new ATOM 0 HG21 THR A 9 -9.018 1.251 -1.307 1.00 44.43 H new ATOM 0 HG22 THR A 9 -7.502 0.518 -1.882 1.00 44.43 H new ATOM 0 HG23 THR A 9 -7.609 1.154 -0.224 1.00 44.43 H new ATOM 159 N ASN A 10 -5.202 4.894 -2.642 1.00 12.02 N ATOM 160 CA ASN A 10 -4.531 5.777 -3.604 1.00 34.32 C ATOM 161 C ASN A 10 -3.094 5.314 -3.850 1.00 12.20 C ATOM 162 O ASN A 10 -2.664 5.203 -4.992 1.00 23.25 O ATOM 163 CB ASN A 10 -4.535 7.215 -3.065 1.00 25.40 C ATOM 164 CG ASN A 10 -3.627 8.175 -3.816 1.00 64.43 C ATOM 165 OD1 ASN A 10 -2.468 8.360 -3.454 1.00 20.31 O ATOM 166 ND2 ASN A 10 -4.149 8.809 -4.848 1.00 71.23 N ATOM 0 H ASN A 10 -5.488 5.363 -1.783 1.00 12.02 H new ATOM 0 HA ASN A 10 -5.069 5.741 -4.551 1.00 34.32 H new ATOM 0 HB2 ASN A 10 -5.555 7.599 -3.099 1.00 25.40 H new ATOM 0 HB3 ASN A 10 -4.236 7.197 -2.017 1.00 25.40 H new ATOM 0 HD21 ASN A 10 -3.586 9.478 -5.374 1.00 71.23 H new ATOM 0 HD22 ASN A 10 -5.116 8.630 -5.121 1.00 71.23 H new ATOM 173 N LEU A 11 -2.397 5.012 -2.761 1.00 54.12 N ATOM 174 CA LEU A 11 -1.017 4.541 -2.787 1.00 70.53 C ATOM 175 C LEU A 11 -0.898 3.174 -3.476 1.00 74.40 C ATOM 176 O LEU A 11 0.103 2.896 -4.144 1.00 51.55 O ATOM 177 CB LEU A 11 -0.509 4.471 -1.351 1.00 15.12 C ATOM 178 CG LEU A 11 0.899 3.936 -1.164 1.00 63.13 C ATOM 179 CD1 LEU A 11 1.935 4.897 -1.710 1.00 71.13 C ATOM 180 CD2 LEU A 11 1.134 3.676 0.290 1.00 12.13 C ATOM 0 H LEU A 11 -2.781 5.089 -1.819 1.00 54.12 H new ATOM 0 HA LEU A 11 -0.410 5.236 -3.366 1.00 70.53 H new ATOM 0 HB2 LEU A 11 -0.555 5.472 -0.922 1.00 15.12 H new ATOM 0 HB3 LEU A 11 -1.192 3.846 -0.776 1.00 15.12 H new ATOM 0 HG LEU A 11 0.998 3.006 -1.723 1.00 63.13 H new ATOM 0 HD11 LEU A 11 2.932 4.482 -1.559 1.00 71.13 H new ATOM 0 HD12 LEU A 11 1.763 5.050 -2.775 1.00 71.13 H new ATOM 0 HD13 LEU A 11 1.857 5.851 -1.189 1.00 71.13 H new ATOM 0 HD21 LEU A 11 2.144 3.291 0.432 1.00 12.13 H new ATOM 0 HD22 LEU A 11 1.017 4.604 0.849 1.00 12.13 H new ATOM 0 HD23 LEU A 11 0.412 2.943 0.650 1.00 12.13 H new ATOM 192 N LEU A 12 -1.942 2.347 -3.307 1.00 35.31 N ATOM 193 CA LEU A 12 -2.045 1.052 -3.973 1.00 62.34 C ATOM 194 C LEU A 12 -2.025 1.194 -5.484 1.00 14.54 C ATOM 195 O LEU A 12 -1.276 0.503 -6.143 1.00 1.54 O ATOM 196 CB LEU A 12 -3.320 0.318 -3.556 1.00 43.34 C ATOM 197 CG LEU A 12 -3.399 -0.120 -2.098 1.00 33.25 C ATOM 198 CD1 LEU A 12 -4.713 -0.834 -1.826 1.00 14.34 C ATOM 199 CD2 LEU A 12 -2.232 -1.012 -1.754 1.00 3.20 C ATOM 0 H LEU A 12 -2.735 2.563 -2.703 1.00 35.31 H new ATOM 0 HA LEU A 12 -1.176 0.472 -3.664 1.00 62.34 H new ATOM 0 HB2 LEU A 12 -4.172 0.965 -3.766 1.00 43.34 H new ATOM 0 HB3 LEU A 12 -3.428 -0.565 -4.185 1.00 43.34 H new ATOM 0 HG LEU A 12 -3.354 0.768 -1.467 1.00 33.25 H new ATOM 0 HD11 LEU A 12 -4.752 -1.139 -0.780 1.00 14.34 H new ATOM 0 HD12 LEU A 12 -5.544 -0.161 -2.038 1.00 14.34 H new ATOM 0 HD13 LEU A 12 -4.787 -1.715 -2.464 1.00 14.34 H new ATOM 0 HD21 LEU A 12 -2.302 -1.317 -0.710 1.00 3.20 H new ATOM 0 HD22 LEU A 12 -2.249 -1.896 -2.392 1.00 3.20 H new ATOM 0 HD23 LEU A 12 -1.300 -0.469 -1.912 1.00 3.20 H new ATOM 211 N SER A 13 -2.829 2.116 -6.015 1.00 71.24 N ATOM 212 CA SER A 13 -2.914 2.331 -7.460 1.00 12.02 C ATOM 213 C SER A 13 -1.650 3.004 -8.038 1.00 51.41 C ATOM 214 O SER A 13 -1.375 2.862 -9.230 1.00 2.25 O ATOM 215 CB SER A 13 -4.190 3.105 -7.826 1.00 43.43 C ATOM 216 OG SER A 13 -4.315 4.322 -7.112 1.00 52.53 O ATOM 0 H SER A 13 -3.432 2.727 -5.464 1.00 71.24 H new ATOM 0 HA SER A 13 -2.971 1.347 -7.925 1.00 12.02 H new ATOM 0 HB2 SER A 13 -4.189 3.315 -8.896 1.00 43.43 H new ATOM 0 HB3 SER A 13 -5.060 2.480 -7.625 1.00 43.43 H new ATOM 0 HG SER A 13 -3.551 4.426 -6.507 1.00 52.53 H new ATOM 222 N ILE A 14 -0.883 3.727 -7.192 1.00 64.21 N ATOM 223 CA ILE A 14 0.400 4.335 -7.598 1.00 10.51 C ATOM 224 C ILE A 14 1.441 3.256 -7.960 1.00 20.24 C ATOM 225 O ILE A 14 2.021 3.284 -9.044 1.00 43.22 O ATOM 226 CB ILE A 14 0.967 5.265 -6.474 1.00 30.11 C ATOM 227 CG1 ILE A 14 -0.004 6.421 -6.199 1.00 72.50 C ATOM 228 CG2 ILE A 14 2.351 5.816 -6.834 1.00 25.43 C ATOM 229 CD1 ILE A 14 0.387 7.312 -5.036 1.00 53.01 C ATOM 0 H ILE A 14 -1.134 3.903 -6.219 1.00 64.21 H new ATOM 0 HA ILE A 14 0.203 4.939 -8.484 1.00 10.51 H new ATOM 0 HB ILE A 14 1.074 4.661 -5.573 1.00 30.11 H new ATOM 0 HG12 ILE A 14 -0.083 7.033 -7.098 1.00 72.50 H new ATOM 0 HG13 ILE A 14 -0.994 6.008 -6.006 1.00 72.50 H new ATOM 0 HG21 ILE A 14 2.709 6.456 -6.028 1.00 25.43 H new ATOM 0 HG22 ILE A 14 3.046 4.989 -6.976 1.00 25.43 H new ATOM 0 HG23 ILE A 14 2.284 6.395 -7.755 1.00 25.43 H new ATOM 0 HD11 ILE A 14 -0.356 8.100 -4.916 1.00 53.01 H new ATOM 0 HD12 ILE A 14 0.437 6.718 -4.123 1.00 53.01 H new ATOM 0 HD13 ILE A 14 1.362 7.759 -5.232 1.00 53.01 H new ATOM 241 N TYR A 15 1.642 2.287 -7.067 1.00 72.20 N ATOM 242 CA TYR A 15 2.691 1.278 -7.252 1.00 21.24 C ATOM 243 C TYR A 15 2.114 -0.087 -7.646 1.00 53.51 C ATOM 244 O TYR A 15 2.715 -1.130 -7.362 1.00 42.31 O ATOM 245 CB TYR A 15 3.520 1.150 -5.970 1.00 73.25 C ATOM 246 CG TYR A 15 4.264 2.408 -5.579 1.00 71.42 C ATOM 247 CD1 TYR A 15 5.302 2.905 -6.362 1.00 64.55 C ATOM 248 CD2 TYR A 15 3.926 3.098 -4.431 1.00 45.11 C ATOM 249 CE1 TYR A 15 5.980 4.052 -6.002 1.00 52.51 C ATOM 250 CE2 TYR A 15 4.597 4.243 -4.065 1.00 25.33 C ATOM 251 CZ TYR A 15 5.622 4.719 -4.851 1.00 23.10 C ATOM 252 OH TYR A 15 6.290 5.862 -4.482 1.00 33.11 O ATOM 0 H TYR A 15 1.097 2.177 -6.212 1.00 72.20 H new ATOM 0 HA TYR A 15 3.329 1.610 -8.071 1.00 21.24 H new ATOM 0 HB2 TYR A 15 2.859 0.864 -5.152 1.00 73.25 H new ATOM 0 HB3 TYR A 15 4.240 0.341 -6.096 1.00 73.25 H new ATOM 0 HD1 TYR A 15 5.581 2.385 -7.266 1.00 64.55 H new ATOM 0 HD2 TYR A 15 3.121 2.733 -3.810 1.00 45.11 H new ATOM 0 HE1 TYR A 15 6.785 4.424 -6.618 1.00 52.51 H new ATOM 0 HE2 TYR A 15 4.320 4.767 -3.162 1.00 25.33 H new ATOM 0 HH TYR A 15 5.775 6.335 -3.795 1.00 33.11 H new ATOM 262 N ASN A 16 0.977 -0.068 -8.337 1.00 63.11 N ATOM 263 CA ASN A 16 0.272 -1.292 -8.706 1.00 40.31 C ATOM 264 C ASN A 16 0.839 -1.897 -9.988 1.00 41.23 C ATOM 265 O ASN A 16 0.580 -1.405 -11.088 1.00 44.23 O ATOM 266 CB ASN A 16 -1.225 -1.003 -8.876 1.00 54.05 C ATOM 267 CG ASN A 16 -2.074 -2.255 -8.965 1.00 54.34 C ATOM 268 OD1 ASN A 16 -2.351 -2.759 -10.051 1.00 53.32 O ATOM 269 ND2 ASN A 16 -2.509 -2.760 -7.821 1.00 63.54 N ATOM 0 H ASN A 16 0.522 0.788 -8.654 1.00 63.11 H new ATOM 0 HA ASN A 16 0.412 -2.017 -7.904 1.00 40.31 H new ATOM 0 HB2 ASN A 16 -1.568 -0.399 -8.036 1.00 54.05 H new ATOM 0 HB3 ASN A 16 -1.372 -0.408 -9.777 1.00 54.05 H new ATOM 0 HD21 ASN A 16 -3.095 -3.595 -7.822 1.00 63.54 H new ATOM 0 HD22 ASN A 16 -2.258 -2.314 -6.939 1.00 63.54 H new ATOM 276 N GLU A 17 1.641 -2.946 -9.829 1.00 63.42 N ATOM 277 CA GLU A 17 2.142 -3.696 -10.973 1.00 61.45 C ATOM 278 C GLU A 17 1.777 -5.175 -10.883 1.00 5.34 C ATOM 279 O GLU A 17 1.653 -5.840 -11.910 1.00 31.11 O ATOM 280 CB GLU A 17 3.661 -3.537 -11.132 1.00 0.21 C ATOM 281 CG GLU A 17 4.470 -3.951 -9.911 1.00 61.21 C ATOM 282 CD GLU A 17 5.937 -4.156 -10.230 1.00 70.32 C ATOM 283 OE1 GLU A 17 6.672 -3.160 -10.327 1.00 62.50 O ATOM 284 OE2 GLU A 17 6.356 -5.321 -10.390 1.00 73.12 O ATOM 0 H GLU A 17 1.956 -3.294 -8.923 1.00 63.42 H new ATOM 0 HA GLU A 17 1.658 -3.278 -11.856 1.00 61.45 H new ATOM 0 HB2 GLU A 17 3.988 -4.129 -11.987 1.00 0.21 H new ATOM 0 HB3 GLU A 17 3.882 -2.495 -11.363 1.00 0.21 H new ATOM 0 HG2 GLU A 17 4.372 -3.188 -9.139 1.00 61.21 H new ATOM 0 HG3 GLU A 17 4.058 -4.873 -9.502 1.00 61.21 H new ATOM 291 N GLY A 18 1.593 -5.680 -9.664 1.00 64.52 N ATOM 292 CA GLY A 18 1.342 -7.093 -9.480 1.00 14.45 C ATOM 293 C GLY A 18 0.883 -7.408 -8.082 1.00 41.34 C ATOM 294 O GLY A 18 1.628 -8.002 -7.296 1.00 52.54 O ATOM 0 H GLY A 18 1.614 -5.133 -8.804 1.00 64.52 H new ATOM 0 HA2 GLY A 18 0.586 -7.422 -10.192 1.00 14.45 H new ATOM 0 HA3 GLY A 18 2.251 -7.654 -9.698 1.00 14.45 H new ATOM 298 N GLY A 19 -0.333 -6.973 -7.765 1.00 21.41 N ATOM 299 CA GLY A 19 -0.919 -7.223 -6.462 1.00 0.33 C ATOM 300 C GLY A 19 -0.254 -6.423 -5.368 1.00 0.00 C ATOM 301 O GLY A 19 0.279 -5.344 -5.614 1.00 52.01 O ATOM 0 H GLY A 19 -0.930 -6.443 -8.400 1.00 21.41 H new ATOM 0 HA2 GLY A 19 -1.981 -6.980 -6.492 1.00 0.33 H new ATOM 0 HA3 GLY A 19 -0.842 -8.285 -6.230 1.00 0.33 H new ATOM 305 N LYS A 20 -0.238 -6.985 -4.171 1.00 14.52 N ATOM 306 CA LYS A 20 0.390 -6.343 -3.027 1.00 61.53 C ATOM 307 C LYS A 20 1.860 -6.760 -2.920 1.00 31.11 C ATOM 308 O LYS A 20 2.610 -6.204 -2.136 1.00 51.25 O ATOM 309 CB LYS A 20 -0.385 -6.674 -1.742 1.00 21.32 C ATOM 310 CG LYS A 20 -0.313 -8.125 -1.287 1.00 64.22 C ATOM 311 CD LYS A 20 0.696 -8.316 -0.164 1.00 12.11 C ATOM 312 CE LYS A 20 1.108 -9.764 -0.032 1.00 62.41 C ATOM 313 NZ LYS A 20 1.811 -10.251 -1.247 1.00 20.14 N ATOM 0 H LYS A 20 -0.656 -7.892 -3.965 1.00 14.52 H new ATOM 0 HA LYS A 20 0.363 -5.262 -3.166 1.00 61.53 H new ATOM 0 HB2 LYS A 20 -0.009 -6.041 -0.939 1.00 21.32 H new ATOM 0 HB3 LYS A 20 -1.432 -6.410 -1.892 1.00 21.32 H new ATOM 0 HG2 LYS A 20 -1.298 -8.449 -0.950 1.00 64.22 H new ATOM 0 HG3 LYS A 20 -0.041 -8.758 -2.132 1.00 64.22 H new ATOM 0 HD2 LYS A 20 1.576 -7.702 -0.355 1.00 12.11 H new ATOM 0 HD3 LYS A 20 0.265 -7.972 0.776 1.00 12.11 H new ATOM 0 HE2 LYS A 20 1.759 -9.879 0.835 1.00 62.41 H new ATOM 0 HE3 LYS A 20 0.226 -10.378 0.148 1.00 62.41 H new ATOM 0 HZ1 LYS A 20 2.282 -11.154 -1.037 1.00 20.14 H new ATOM 0 HZ2 LYS A 20 1.123 -10.390 -2.014 1.00 20.14 H new ATOM 0 HZ3 LYS A 20 2.521 -9.551 -1.541 1.00 20.14 H new ATOM 327 N ARG A 21 2.229 -7.771 -3.704 1.00 54.12 N ATOM 328 CA ARG A 21 3.600 -8.244 -3.830 1.00 73.12 C ATOM 329 C ARG A 21 4.451 -7.155 -4.471 1.00 61.52 C ATOM 330 O ARG A 21 5.473 -6.749 -3.919 1.00 20.52 O ATOM 331 CB ARG A 21 3.604 -9.493 -4.704 1.00 70.44 C ATOM 332 CG ARG A 21 4.831 -10.370 -4.582 1.00 1.23 C ATOM 333 CD ARG A 21 4.801 -11.447 -5.653 1.00 51.24 C ATOM 334 NE ARG A 21 5.736 -12.537 -5.388 1.00 45.14 N ATOM 335 CZ ARG A 21 6.889 -12.729 -6.030 1.00 72.41 C ATOM 336 NH1 ARG A 21 7.339 -11.839 -6.908 1.00 10.21 N ATOM 337 NH2 ARG A 21 7.614 -13.811 -5.776 1.00 4.52 N ATOM 0 H ARG A 21 1.568 -8.293 -4.280 1.00 54.12 H new ATOM 0 HA ARG A 21 4.011 -8.482 -2.849 1.00 73.12 H new ATOM 0 HB2 ARG A 21 2.726 -10.090 -4.458 1.00 70.44 H new ATOM 0 HB3 ARG A 21 3.500 -9.187 -5.745 1.00 70.44 H new ATOM 0 HG2 ARG A 21 5.733 -9.766 -4.685 1.00 1.23 H new ATOM 0 HG3 ARG A 21 4.865 -10.828 -3.593 1.00 1.23 H new ATOM 0 HD2 ARG A 21 3.791 -11.851 -5.727 1.00 51.24 H new ATOM 0 HD3 ARG A 21 5.037 -10.999 -6.618 1.00 51.24 H new ATOM 0 HE ARG A 21 5.488 -13.202 -4.656 1.00 45.14 H new ATOM 0 HH11 ARG A 21 6.801 -10.994 -7.099 1.00 10.21 H new ATOM 0 HH12 ARG A 21 8.223 -12.001 -7.391 1.00 10.21 H new ATOM 0 HH21 ARG A 21 7.289 -14.493 -5.091 1.00 4.52 H new ATOM 0 HH22 ARG A 21 8.496 -13.960 -6.266 1.00 4.52 H new ATOM 351 N GLY A 22 3.975 -6.672 -5.626 1.00 41.50 N ATOM 352 CA GLY A 22 4.591 -5.548 -6.305 1.00 24.10 C ATOM 353 C GLY A 22 4.437 -4.245 -5.537 1.00 4.13 C ATOM 354 O GLY A 22 5.300 -3.390 -5.622 1.00 13.33 O ATOM 0 H GLY A 22 3.159 -7.052 -6.105 1.00 41.50 H new ATOM 0 HA2 GLY A 22 5.651 -5.755 -6.454 1.00 24.10 H new ATOM 0 HA3 GLY A 22 4.146 -5.437 -7.294 1.00 24.10 H new ATOM 358 N LEU A 23 3.339 -4.108 -4.777 1.00 63.11 N ATOM 359 CA LEU A 23 3.122 -2.941 -3.909 1.00 2.03 C ATOM 360 C LEU A 23 4.198 -2.842 -2.832 1.00 32.45 C ATOM 361 O LEU A 23 4.760 -1.783 -2.651 1.00 24.50 O ATOM 362 CB LEU A 23 1.744 -2.985 -3.231 1.00 61.13 C ATOM 363 CG LEU A 23 0.716 -1.938 -3.686 1.00 43.41 C ATOM 364 CD1 LEU A 23 1.261 -0.527 -3.529 1.00 10.40 C ATOM 365 CD2 LEU A 23 0.284 -2.186 -5.112 1.00 53.30 C ATOM 0 H LEU A 23 2.585 -4.794 -4.747 1.00 63.11 H new ATOM 0 HA LEU A 23 3.173 -2.064 -4.554 1.00 2.03 H new ATOM 0 HB2 LEU A 23 1.316 -3.974 -3.394 1.00 61.13 H new ATOM 0 HB3 LEU A 23 1.890 -2.874 -2.157 1.00 61.13 H new ATOM 0 HG LEU A 23 -0.159 -2.035 -3.043 1.00 43.41 H new ATOM 0 HD11 LEU A 23 0.511 0.192 -3.859 1.00 10.40 H new ATOM 0 HD12 LEU A 23 1.502 -0.345 -2.482 1.00 10.40 H new ATOM 0 HD13 LEU A 23 2.161 -0.415 -4.133 1.00 10.40 H new ATOM 0 HD21 LEU A 23 -0.444 -1.431 -5.408 1.00 53.30 H new ATOM 0 HD22 LEU A 23 1.152 -2.132 -5.770 1.00 53.30 H new ATOM 0 HD23 LEU A 23 -0.168 -3.175 -5.188 1.00 53.30 H new ATOM 377 N MET A 24 4.494 -3.963 -2.159 1.00 54.34 N ATOM 378 CA MET A 24 5.477 -4.011 -1.062 1.00 11.43 C ATOM 379 C MET A 24 6.887 -3.677 -1.532 1.00 71.40 C ATOM 380 O MET A 24 7.585 -2.903 -0.881 1.00 14.42 O ATOM 381 CB MET A 24 5.482 -5.391 -0.397 1.00 74.34 C ATOM 382 CG MET A 24 4.332 -5.605 0.564 1.00 51.34 C ATOM 383 SD MET A 24 4.309 -7.245 1.302 1.00 44.53 S ATOM 384 CE MET A 24 3.058 -7.005 2.560 1.00 11.24 C ATOM 0 H MET A 24 4.059 -4.864 -2.358 1.00 54.34 H new ATOM 0 HA MET A 24 5.171 -3.254 -0.340 1.00 11.43 H new ATOM 0 HB2 MET A 24 5.445 -6.158 -1.171 1.00 74.34 H new ATOM 0 HB3 MET A 24 6.422 -5.523 0.139 1.00 74.34 H new ATOM 0 HG2 MET A 24 4.388 -4.859 1.357 1.00 51.34 H new ATOM 0 HG3 MET A 24 3.393 -5.439 0.037 1.00 51.34 H new ATOM 0 HE1 MET A 24 3.398 -7.441 3.499 1.00 11.24 H new ATOM 0 HE2 MET A 24 2.881 -5.938 2.698 1.00 11.24 H new ATOM 0 HE3 MET A 24 2.132 -7.489 2.249 1.00 11.24 H new ATOM 394 N GLU A 25 7.278 -4.238 -2.675 1.00 63.41 N ATOM 395 CA GLU A 25 8.629 -4.072 -3.209 1.00 43.12 C ATOM 396 C GLU A 25 8.846 -2.676 -3.797 1.00 44.32 C ATOM 397 O GLU A 25 9.926 -2.112 -3.653 1.00 43.33 O ATOM 398 CB GLU A 25 8.908 -5.149 -4.252 1.00 75.33 C ATOM 399 CG GLU A 25 8.842 -6.551 -3.676 1.00 51.23 C ATOM 400 CD GLU A 25 9.115 -7.614 -4.708 1.00 2.40 C ATOM 401 OE1 GLU A 25 8.161 -8.081 -5.354 1.00 2.52 O ATOM 402 OE2 GLU A 25 10.288 -8.007 -4.863 1.00 24.34 O ATOM 0 H GLU A 25 6.671 -4.818 -3.255 1.00 63.41 H new ATOM 0 HA GLU A 25 9.333 -4.181 -2.384 1.00 43.12 H new ATOM 0 HB2 GLU A 25 8.186 -5.059 -5.063 1.00 75.33 H new ATOM 0 HB3 GLU A 25 9.895 -4.984 -4.684 1.00 75.33 H new ATOM 0 HG2 GLU A 25 9.566 -6.642 -2.866 1.00 51.23 H new ATOM 0 HG3 GLU A 25 7.856 -6.716 -3.242 1.00 51.23 H new ATOM 409 N ASN A 26 7.803 -2.111 -4.428 1.00 61.45 N ATOM 410 CA ASN A 26 7.877 -0.752 -4.984 1.00 23.32 C ATOM 411 C ASN A 26 7.820 0.301 -3.891 1.00 60.11 C ATOM 412 O ASN A 26 8.443 1.341 -4.025 1.00 64.02 O ATOM 413 CB ASN A 26 6.767 -0.475 -5.999 1.00 20.40 C ATOM 414 CG ASN A 26 6.955 -1.195 -7.310 1.00 14.43 C ATOM 415 OD1 ASN A 26 8.067 -1.520 -7.700 1.00 13.45 O ATOM 416 ND2 ASN A 26 5.867 -1.438 -8.011 1.00 61.40 N ATOM 0 H ASN A 26 6.904 -2.572 -4.565 1.00 61.45 H new ATOM 0 HA ASN A 26 8.837 -0.693 -5.496 1.00 23.32 H new ATOM 0 HB2 ASN A 26 5.810 -0.768 -5.567 1.00 20.40 H new ATOM 0 HB3 ASN A 26 6.717 0.598 -6.187 1.00 20.40 H new ATOM 0 HD21 ASN A 26 5.936 -1.912 -8.911 1.00 61.40 H new ATOM 0 HD22 ASN A 26 4.956 -1.152 -7.653 1.00 61.40 H new ATOM 423 N ILE A 27 7.074 0.028 -2.821 1.00 31.12 N ATOM 424 CA ILE A 27 6.994 0.929 -1.673 1.00 15.21 C ATOM 425 C ILE A 27 8.337 1.015 -0.943 1.00 51.20 C ATOM 426 O ILE A 27 8.832 2.112 -0.729 1.00 71.04 O ATOM 427 CB ILE A 27 5.831 0.521 -0.710 1.00 2.52 C ATOM 428 CG1 ILE A 27 4.511 1.113 -1.235 1.00 35.01 C ATOM 429 CG2 ILE A 27 6.074 0.943 0.741 1.00 14.21 C ATOM 430 CD1 ILE A 27 3.271 0.660 -0.487 1.00 43.01 C ATOM 0 H ILE A 27 6.512 -0.818 -2.726 1.00 31.12 H new ATOM 0 HA ILE A 27 6.765 1.927 -2.046 1.00 15.21 H new ATOM 0 HB ILE A 27 5.778 -0.568 -0.700 1.00 2.52 H new ATOM 0 HG12 ILE A 27 4.571 2.200 -1.186 1.00 35.01 H new ATOM 0 HG13 ILE A 27 4.402 0.847 -2.286 1.00 35.01 H new ATOM 0 HG21 ILE A 27 5.231 0.630 1.357 1.00 14.21 H new ATOM 0 HG22 ILE A 27 6.986 0.473 1.109 1.00 14.21 H new ATOM 0 HG23 ILE A 27 6.179 2.027 0.792 1.00 14.21 H new ATOM 0 HD11 ILE A 27 2.390 1.128 -0.926 1.00 43.01 H new ATOM 0 HD12 ILE A 27 3.180 -0.424 -0.557 1.00 43.01 H new ATOM 0 HD13 ILE A 27 3.352 0.950 0.560 1.00 43.01 H new ATOM 442 N ASN A 28 8.940 -0.142 -0.626 1.00 64.14 N ATOM 443 CA ASN A 28 10.200 -0.189 0.129 1.00 51.23 C ATOM 444 C ASN A 28 11.365 0.425 -0.643 1.00 23.45 C ATOM 445 O ASN A 28 12.217 1.091 -0.050 1.00 13.51 O ATOM 446 CB ASN A 28 10.548 -1.621 0.548 1.00 34.34 C ATOM 447 CG ASN A 28 9.920 -2.017 1.874 1.00 33.34 C ATOM 448 OD1 ASN A 28 10.478 -1.751 2.936 1.00 74.44 O ATOM 449 ND2 ASN A 28 8.777 -2.683 1.831 1.00 61.24 N ATOM 0 H ASN A 28 8.573 -1.059 -0.882 1.00 64.14 H new ATOM 0 HA ASN A 28 10.040 0.412 1.024 1.00 51.23 H new ATOM 0 HB2 ASN A 28 10.216 -2.312 -0.227 1.00 34.34 H new ATOM 0 HB3 ASN A 28 11.631 -1.720 0.620 1.00 34.34 H new ATOM 0 HD21 ASN A 28 8.334 -2.991 2.696 1.00 61.24 H new ATOM 0 HD22 ASN A 28 8.340 -2.888 0.933 1.00 61.24 H new ATOM 456 N ALA A 29 11.372 0.241 -1.965 1.00 1.12 N ATOM 457 CA ALA A 29 12.423 0.791 -2.820 1.00 60.12 C ATOM 458 C ALA A 29 12.242 2.293 -3.056 1.00 54.41 C ATOM 459 O ALA A 29 13.220 3.032 -3.130 1.00 5.42 O ATOM 460 CB ALA A 29 12.463 0.051 -4.146 1.00 43.30 C ATOM 0 H ALA A 29 10.658 -0.287 -2.467 1.00 1.12 H new ATOM 0 HA ALA A 29 13.372 0.653 -2.302 1.00 60.12 H new ATOM 0 HB1 ALA A 29 13.250 0.470 -4.773 1.00 43.30 H new ATOM 0 HB2 ALA A 29 12.666 -1.005 -3.967 1.00 43.30 H new ATOM 0 HB3 ALA A 29 11.502 0.156 -4.650 1.00 43.30 H new ATOM 466 N ALA A 30 10.995 2.751 -3.138 1.00 3.54 N ATOM 467 CA ALA A 30 10.718 4.149 -3.443 1.00 75.01 C ATOM 468 C ALA A 30 10.384 4.969 -2.197 1.00 42.11 C ATOM 469 O ALA A 30 9.859 6.059 -2.325 1.00 10.50 O ATOM 470 CB ALA A 30 9.611 4.268 -4.486 1.00 52.35 C ATOM 0 H ALA A 30 10.165 2.176 -2.998 1.00 3.54 H new ATOM 0 HA ALA A 30 11.635 4.568 -3.857 1.00 75.01 H new ATOM 0 HB1 ALA A 30 9.422 5.320 -4.697 1.00 52.35 H new ATOM 0 HB2 ALA A 30 9.918 3.763 -5.402 1.00 52.35 H new ATOM 0 HB3 ALA A 30 8.701 3.805 -4.105 1.00 52.35 H new ATOM 476 N LEU A 31 10.721 4.456 -1.002 1.00 73.31 N ATOM 477 CA LEU A 31 10.596 5.218 0.261 1.00 30.25 C ATOM 478 C LEU A 31 11.399 6.549 0.269 1.00 15.05 C ATOM 479 O LEU A 31 10.851 7.560 0.717 1.00 3.11 O ATOM 480 CB LEU A 31 10.993 4.362 1.478 1.00 64.12 C ATOM 481 CG LEU A 31 9.995 3.280 1.903 1.00 71.21 C ATOM 482 CD1 LEU A 31 10.593 2.404 2.989 1.00 3.43 C ATOM 483 CD2 LEU A 31 8.694 3.904 2.388 1.00 41.25 C ATOM 0 H LEU A 31 11.085 3.511 -0.880 1.00 73.31 H new ATOM 0 HA LEU A 31 9.541 5.481 0.332 1.00 30.25 H new ATOM 0 HB2 LEU A 31 11.947 3.881 1.261 1.00 64.12 H new ATOM 0 HB3 LEU A 31 11.157 5.028 2.325 1.00 64.12 H new ATOM 0 HG LEU A 31 9.776 2.660 1.033 1.00 71.21 H new ATOM 0 HD11 LEU A 31 9.871 1.641 3.279 1.00 3.43 H new ATOM 0 HD12 LEU A 31 11.497 1.924 2.613 1.00 3.43 H new ATOM 0 HD13 LEU A 31 10.841 3.017 3.855 1.00 3.43 H new ATOM 0 HD21 LEU A 31 8.001 3.117 2.684 1.00 41.25 H new ATOM 0 HD22 LEU A 31 8.897 4.550 3.243 1.00 41.25 H new ATOM 0 HD23 LEU A 31 8.252 4.493 1.585 1.00 41.25 H new ATOM 495 N PRO A 32 12.699 6.607 -0.207 1.00 1.34 N ATOM 496 CA PRO A 32 13.420 7.891 -0.361 1.00 31.41 C ATOM 497 C PRO A 32 12.872 8.779 -1.493 1.00 55.05 C ATOM 498 O PRO A 32 13.160 9.971 -1.544 1.00 23.23 O ATOM 499 CB PRO A 32 14.859 7.477 -0.696 1.00 22.22 C ATOM 500 CG PRO A 32 14.955 6.042 -0.342 1.00 55.31 C ATOM 501 CD PRO A 32 13.595 5.475 -0.552 1.00 54.02 C ATOM 0 HA PRO A 32 13.319 8.488 0.545 1.00 31.41 H new ATOM 0 HB2 PRO A 32 15.076 7.635 -1.752 1.00 22.22 H new ATOM 0 HB3 PRO A 32 15.579 8.069 -0.130 1.00 22.22 H new ATOM 0 HG2 PRO A 32 15.690 5.534 -0.967 1.00 55.31 H new ATOM 0 HG3 PRO A 32 15.275 5.916 0.692 1.00 55.31 H new ATOM 0 HD2 PRO A 32 13.450 5.146 -1.581 1.00 54.02 H new ATOM 0 HD3 PRO A 32 13.416 4.610 0.087 1.00 54.02 H new ATOM 509 N PHE A 33 12.074 8.193 -2.391 1.00 71.25 N ATOM 510 CA PHE A 33 11.514 8.914 -3.539 1.00 24.32 C ATOM 511 C PHE A 33 10.136 9.506 -3.217 1.00 72.22 C ATOM 512 O PHE A 33 9.599 10.300 -3.993 1.00 71.40 O ATOM 513 CB PHE A 33 11.407 7.986 -4.758 1.00 61.33 C ATOM 514 CG PHE A 33 12.731 7.461 -5.256 1.00 12.31 C ATOM 515 CD1 PHE A 33 13.532 8.231 -6.086 1.00 61.32 C ATOM 516 CD2 PHE A 33 13.176 6.197 -4.893 1.00 3.42 C ATOM 517 CE1 PHE A 33 14.743 7.748 -6.544 1.00 4.35 C ATOM 518 CE2 PHE A 33 14.386 5.710 -5.348 1.00 72.00 C ATOM 519 CZ PHE A 33 15.171 6.487 -6.174 1.00 21.03 C ATOM 0 H PHE A 33 11.799 7.212 -2.344 1.00 71.25 H new ATOM 0 HA PHE A 33 12.192 9.736 -3.769 1.00 24.32 H new ATOM 0 HB2 PHE A 33 10.767 7.141 -4.502 1.00 61.33 H new ATOM 0 HB3 PHE A 33 10.915 8.524 -5.568 1.00 61.33 H new ATOM 0 HD1 PHE A 33 13.206 9.218 -6.377 1.00 61.32 H new ATOM 0 HD2 PHE A 33 12.567 5.585 -4.245 1.00 3.42 H new ATOM 0 HE1 PHE A 33 15.356 8.357 -7.192 1.00 4.35 H new ATOM 0 HE2 PHE A 33 14.716 4.724 -5.058 1.00 72.00 H new ATOM 0 HZ PHE A 33 16.118 6.111 -6.531 1.00 21.03 H new ATOM 529 N MET A 34 9.579 9.119 -2.071 1.00 23.35 N ATOM 530 CA MET A 34 8.277 9.615 -1.622 1.00 5.11 C ATOM 531 C MET A 34 8.415 10.937 -0.877 1.00 65.43 C ATOM 532 O MET A 34 9.507 11.318 -0.443 1.00 42.31 O ATOM 533 CB MET A 34 7.599 8.618 -0.664 1.00 12.35 C ATOM 534 CG MET A 34 7.199 7.295 -1.282 1.00 30.14 C ATOM 535 SD MET A 34 6.526 6.160 -0.058 1.00 15.12 S ATOM 536 CE MET A 34 6.426 4.651 -1.002 1.00 44.43 C ATOM 0 H MET A 34 10.014 8.456 -1.429 1.00 23.35 H new ATOM 0 HA MET A 34 7.674 9.748 -2.520 1.00 5.11 H new ATOM 0 HB2 MET A 34 8.276 8.422 0.168 1.00 12.35 H new ATOM 0 HB3 MET A 34 6.709 9.089 -0.247 1.00 12.35 H new ATOM 0 HG2 MET A 34 6.458 7.468 -2.063 1.00 30.14 H new ATOM 0 HG3 MET A 34 8.067 6.841 -1.761 1.00 30.14 H new ATOM 0 HE1 MET A 34 5.380 4.390 -1.160 1.00 44.43 H new ATOM 0 HE2 MET A 34 6.915 4.792 -1.966 1.00 44.43 H new ATOM 0 HE3 MET A 34 6.922 3.848 -0.457 1.00 44.43 H new ATOM 546 N ASP A 35 7.290 11.634 -0.748 1.00 50.04 N ATOM 547 CA ASP A 35 7.141 12.681 0.254 1.00 3.01 C ATOM 548 C ASP A 35 6.942 11.988 1.600 1.00 74.11 C ATOM 549 O ASP A 35 6.389 10.894 1.623 1.00 0.53 O ATOM 550 CB ASP A 35 5.937 13.578 -0.095 1.00 32.34 C ATOM 551 CG ASP A 35 5.780 14.769 0.834 1.00 25.42 C ATOM 552 OD1 ASP A 35 6.406 15.812 0.579 1.00 22.44 O ATOM 553 OD2 ASP A 35 5.038 14.664 1.827 1.00 22.51 O ATOM 0 H ASP A 35 6.464 11.490 -1.329 1.00 50.04 H new ATOM 0 HA ASP A 35 8.021 13.323 0.290 1.00 3.01 H new ATOM 0 HB2 ASP A 35 6.046 13.937 -1.118 1.00 32.34 H new ATOM 0 HB3 ASP A 35 5.027 12.979 -0.063 1.00 32.34 H new ATOM 558 N GLU A 36 7.376 12.613 2.704 1.00 4.45 N ATOM 559 CA GLU A 36 7.346 11.998 4.049 1.00 1.11 C ATOM 560 C GLU A 36 5.930 11.631 4.511 1.00 51.54 C ATOM 561 O GLU A 36 5.758 10.715 5.318 1.00 62.22 O ATOM 562 CB GLU A 36 7.975 12.938 5.065 1.00 41.05 C ATOM 563 CG GLU A 36 9.394 13.327 4.722 1.00 62.44 C ATOM 564 CD GLU A 36 9.980 14.319 5.700 1.00 75.30 C ATOM 565 OE1 GLU A 36 9.735 15.527 5.546 1.00 3.22 O ATOM 566 OE2 GLU A 36 10.687 13.892 6.624 1.00 33.24 O ATOM 0 H GLU A 36 7.758 13.559 2.695 1.00 4.45 H new ATOM 0 HA GLU A 36 7.916 11.072 3.979 1.00 1.11 H new ATOM 0 HB2 GLU A 36 7.367 13.839 5.141 1.00 41.05 H new ATOM 0 HB3 GLU A 36 7.963 12.462 6.046 1.00 41.05 H new ATOM 0 HG2 GLU A 36 10.017 12.433 4.701 1.00 62.44 H new ATOM 0 HG3 GLU A 36 9.417 13.755 3.720 1.00 62.44 H new ATOM 573 N ASP A 37 4.932 12.334 3.962 1.00 60.02 N ATOM 574 CA ASP A 37 3.524 12.073 4.242 1.00 23.34 C ATOM 575 C ASP A 37 3.096 10.701 3.695 1.00 11.33 C ATOM 576 O ASP A 37 2.506 9.896 4.406 1.00 75.11 O ATOM 577 CB ASP A 37 2.696 13.178 3.595 1.00 21.24 C ATOM 578 CG ASP A 37 1.227 13.132 3.944 1.00 30.34 C ATOM 579 OD1 ASP A 37 0.843 13.691 4.990 1.00 33.32 O ATOM 580 OD2 ASP A 37 0.447 12.568 3.158 1.00 11.15 O ATOM 0 H ASP A 37 5.084 13.102 3.309 1.00 60.02 H new ATOM 0 HA ASP A 37 3.365 12.060 5.320 1.00 23.34 H new ATOM 0 HB2 ASP A 37 3.100 14.144 3.897 1.00 21.24 H new ATOM 0 HB3 ASP A 37 2.804 13.112 2.512 1.00 21.24 H new ATOM 585 N MET A 38 3.449 10.450 2.430 1.00 2.54 N ATOM 586 CA MET A 38 3.121 9.200 1.730 1.00 41.42 C ATOM 587 C MET A 38 4.051 8.059 2.168 1.00 50.04 C ATOM 588 O MET A 38 3.706 6.898 2.044 1.00 11.41 O ATOM 589 CB MET A 38 3.196 9.409 0.208 1.00 52.01 C ATOM 590 CG MET A 38 2.369 8.405 -0.597 1.00 75.51 C ATOM 591 SD MET A 38 2.266 8.808 -2.350 1.00 53.34 S ATOM 592 CE MET A 38 3.888 8.326 -2.931 1.00 53.23 C ATOM 0 H MET A 38 3.974 11.112 1.858 1.00 2.54 H new ATOM 0 HA MET A 38 2.102 8.917 1.995 1.00 41.42 H new ATOM 0 HB2 MET A 38 2.855 10.417 -0.028 1.00 52.01 H new ATOM 0 HB3 MET A 38 4.237 9.343 -0.107 1.00 52.01 H new ATOM 0 HG2 MET A 38 2.806 7.413 -0.485 1.00 75.51 H new ATOM 0 HG3 MET A 38 1.362 8.359 -0.182 1.00 75.51 H new ATOM 0 HE1 MET A 38 3.958 8.504 -4.004 1.00 53.23 H new ATOM 0 HE2 MET A 38 4.648 8.913 -2.416 1.00 53.23 H new ATOM 0 HE3 MET A 38 4.048 7.267 -2.728 1.00 53.23 H new ATOM 602 N ARG A 39 5.235 8.429 2.652 1.00 43.12 N ATOM 603 CA ARG A 39 6.259 7.505 3.160 1.00 64.32 C ATOM 604 C ARG A 39 5.772 6.735 4.401 1.00 65.40 C ATOM 605 O ARG A 39 5.842 5.509 4.446 1.00 21.24 O ATOM 606 CB ARG A 39 7.485 8.344 3.503 1.00 53.01 C ATOM 607 CG ARG A 39 8.786 7.603 3.715 1.00 62.45 C ATOM 608 CD ARG A 39 9.830 8.592 4.195 1.00 75.13 C ATOM 609 NE ARG A 39 11.195 8.075 4.139 1.00 31.22 N ATOM 610 CZ ARG A 39 12.244 8.689 4.699 1.00 74.31 C ATOM 611 NH1 ARG A 39 12.074 9.767 5.458 1.00 42.34 N ATOM 612 NH2 ARG A 39 13.462 8.219 4.510 1.00 20.10 N ATOM 0 H ARG A 39 5.521 9.407 2.705 1.00 43.12 H new ATOM 0 HA ARG A 39 6.490 6.755 2.403 1.00 64.32 H new ATOM 0 HB2 ARG A 39 7.634 9.069 2.703 1.00 53.01 H new ATOM 0 HB3 ARG A 39 7.266 8.910 4.409 1.00 53.01 H new ATOM 0 HG2 ARG A 39 8.653 6.807 4.447 1.00 62.45 H new ATOM 0 HG3 ARG A 39 9.109 7.132 2.787 1.00 62.45 H new ATOM 0 HD2 ARG A 39 9.768 9.496 3.589 1.00 75.13 H new ATOM 0 HD3 ARG A 39 9.601 8.880 5.221 1.00 75.13 H new ATOM 0 HE ARG A 39 11.358 7.197 3.646 1.00 31.22 H new ATOM 0 HH11 ARG A 39 11.136 10.135 5.619 1.00 42.34 H new ATOM 0 HH12 ARG A 39 12.881 10.226 5.880 1.00 42.34 H new ATOM 0 HH21 ARG A 39 13.604 7.387 3.937 1.00 20.10 H new ATOM 0 HH22 ARG A 39 14.261 8.687 4.937 1.00 20.10 H new ATOM 626 N GLU A 40 5.295 7.471 5.412 1.00 3.05 N ATOM 627 CA GLU A 40 4.695 6.874 6.616 1.00 21.14 C ATOM 628 C GLU A 40 3.307 6.301 6.341 1.00 5.21 C ATOM 629 O GLU A 40 2.849 5.418 7.062 1.00 1.01 O ATOM 630 CB GLU A 40 4.604 7.904 7.730 1.00 25.23 C ATOM 631 CG GLU A 40 5.931 8.513 8.109 1.00 33.21 C ATOM 632 CD GLU A 40 5.808 9.391 9.328 1.00 55.12 C ATOM 633 OE1 GLU A 40 5.418 10.563 9.184 1.00 3.13 O ATOM 634 OE2 GLU A 40 6.073 8.895 10.440 1.00 71.33 O ATOM 0 H GLU A 40 5.313 8.491 5.421 1.00 3.05 H new ATOM 0 HA GLU A 40 5.345 6.055 6.923 1.00 21.14 H new ATOM 0 HB2 GLU A 40 3.925 8.699 7.422 1.00 25.23 H new ATOM 0 HB3 GLU A 40 4.166 7.434 8.611 1.00 25.23 H new ATOM 0 HG2 GLU A 40 6.654 7.721 8.302 1.00 33.21 H new ATOM 0 HG3 GLU A 40 6.315 9.099 7.274 1.00 33.21 H new ATOM 641 N LEU A 41 2.617 6.854 5.338 1.00 44.21 N ATOM 642 CA LEU A 41 1.350 6.299 4.853 1.00 70.03 C ATOM 643 C LEU A 41 1.554 4.884 4.302 1.00 20.23 C ATOM 644 O LEU A 41 0.737 4.008 4.527 1.00 35.44 O ATOM 645 CB LEU A 41 0.783 7.204 3.759 1.00 32.42 C ATOM 646 CG LEU A 41 -0.479 6.715 3.057 1.00 52.42 C ATOM 647 CD1 LEU A 41 -1.690 6.831 3.970 1.00 51.21 C ATOM 648 CD2 LEU A 41 -0.683 7.487 1.766 1.00 13.15 C ATOM 0 H LEU A 41 2.919 7.693 4.843 1.00 44.21 H new ATOM 0 HA LEU A 41 0.649 6.246 5.686 1.00 70.03 H new ATOM 0 HB2 LEU A 41 0.573 8.179 4.198 1.00 32.42 H new ATOM 0 HB3 LEU A 41 1.556 7.354 3.005 1.00 32.42 H new ATOM 0 HG LEU A 41 -0.359 5.660 2.812 1.00 52.42 H new ATOM 0 HD11 LEU A 41 -2.577 6.476 3.445 1.00 51.21 H new ATOM 0 HD12 LEU A 41 -1.531 6.227 4.864 1.00 51.21 H new ATOM 0 HD13 LEU A 41 -1.831 7.873 4.257 1.00 51.21 H new ATOM 0 HD21 LEU A 41 -1.586 7.133 1.269 1.00 13.15 H new ATOM 0 HD22 LEU A 41 -0.784 8.549 1.989 1.00 13.15 H new ATOM 0 HD23 LEU A 41 0.175 7.334 1.111 1.00 13.15 H new ATOM 660 N ALA A 42 2.682 4.692 3.610 1.00 22.43 N ATOM 661 CA ALA A 42 3.091 3.406 3.045 1.00 12.14 C ATOM 662 C ALA A 42 3.405 2.378 4.118 1.00 1.13 C ATOM 663 O ALA A 42 3.221 1.180 3.911 1.00 0.12 O ATOM 664 CB ALA A 42 4.291 3.614 2.150 1.00 50.40 C ATOM 0 H ALA A 42 3.348 5.442 3.425 1.00 22.43 H new ATOM 0 HA ALA A 42 2.256 3.013 2.465 1.00 12.14 H new ATOM 0 HB1 ALA A 42 4.599 2.658 1.727 1.00 50.40 H new ATOM 0 HB2 ALA A 42 4.029 4.300 1.344 1.00 50.40 H new ATOM 0 HB3 ALA A 42 5.111 4.034 2.733 1.00 50.40 H new ATOM 670 N LYS A 43 3.874 2.873 5.262 1.00 70.10 N ATOM 671 CA LYS A 43 4.136 2.053 6.436 1.00 3.23 C ATOM 672 C LYS A 43 2.822 1.466 6.987 1.00 0.20 C ATOM 673 O LYS A 43 2.768 0.299 7.381 1.00 63.10 O ATOM 674 CB LYS A 43 4.841 2.912 7.500 1.00 44.31 C ATOM 675 CG LYS A 43 5.501 2.118 8.613 1.00 12.31 C ATOM 676 CD LYS A 43 6.556 1.177 8.058 1.00 63.30 C ATOM 677 CE LYS A 43 7.828 1.903 7.642 1.00 30.24 C ATOM 678 NZ LYS A 43 8.790 0.976 6.997 1.00 22.14 N ATOM 0 H LYS A 43 4.083 3.862 5.398 1.00 70.10 H new ATOM 0 HA LYS A 43 4.783 1.219 6.163 1.00 3.23 H new ATOM 0 HB2 LYS A 43 5.597 3.526 7.011 1.00 44.31 H new ATOM 0 HB3 LYS A 43 4.113 3.594 7.939 1.00 44.31 H new ATOM 0 HG2 LYS A 43 5.958 2.800 9.330 1.00 12.31 H new ATOM 0 HG3 LYS A 43 4.747 1.546 9.153 1.00 12.31 H new ATOM 0 HD2 LYS A 43 6.800 0.427 8.810 1.00 63.30 H new ATOM 0 HD3 LYS A 43 6.148 0.646 7.198 1.00 63.30 H new ATOM 0 HE2 LYS A 43 7.580 2.711 6.953 1.00 30.24 H new ATOM 0 HE3 LYS A 43 8.291 2.361 8.516 1.00 30.24 H new ATOM 0 HZ1 LYS A 43 9.647 1.499 6.724 1.00 22.14 H new ATOM 0 HZ2 LYS A 43 9.044 0.220 7.664 1.00 22.14 H new ATOM 0 HZ3 LYS A 43 8.355 0.559 6.150 1.00 22.14 H new ATOM 692 N ARG A 44 1.768 2.287 6.966 1.00 50.24 N ATOM 693 CA ARG A 44 0.424 1.877 7.384 1.00 35.23 C ATOM 694 C ARG A 44 -0.212 0.914 6.386 1.00 3.44 C ATOM 695 O ARG A 44 -0.877 -0.033 6.789 1.00 3.41 O ATOM 696 CB ARG A 44 -0.477 3.107 7.537 1.00 12.40 C ATOM 697 CG ARG A 44 0.009 4.111 8.568 1.00 0.24 C ATOM 698 CD ARG A 44 0.008 3.521 9.967 1.00 0.24 C ATOM 699 NE ARG A 44 0.527 4.458 10.965 1.00 42.23 N ATOM 700 CZ ARG A 44 0.136 4.501 12.241 1.00 31.14 C ATOM 701 NH1 ARG A 44 -0.774 3.657 12.696 1.00 25.41 N ATOM 702 NH2 ARG A 44 0.667 5.385 13.066 1.00 3.23 N ATOM 0 H ARG A 44 1.823 3.258 6.658 1.00 50.24 H new ATOM 0 HA ARG A 44 0.524 1.363 8.340 1.00 35.23 H new ATOM 0 HB2 ARG A 44 -0.559 3.606 6.571 1.00 12.40 H new ATOM 0 HB3 ARG A 44 -1.479 2.777 7.812 1.00 12.40 H new ATOM 0 HG2 ARG A 44 1.017 4.438 8.311 1.00 0.24 H new ATOM 0 HG3 ARG A 44 -0.629 4.995 8.545 1.00 0.24 H new ATOM 0 HD2 ARG A 44 -1.008 3.232 10.237 1.00 0.24 H new ATOM 0 HD3 ARG A 44 0.611 2.613 9.976 1.00 0.24 H new ATOM 0 HE ARG A 44 1.238 5.125 10.664 1.00 42.23 H new ATOM 0 HH11 ARG A 44 -1.185 2.964 12.070 1.00 25.41 H new ATOM 0 HH12 ARG A 44 -1.065 3.699 13.673 1.00 25.41 H new ATOM 0 HH21 ARG A 44 1.376 6.036 12.729 1.00 3.23 H new ATOM 0 HH22 ARG A 44 0.368 5.417 14.041 1.00 3.23 H new ATOM 716 N THR A 45 0.017 1.162 5.091 1.00 11.53 N ATOM 717 CA THR A 45 -0.564 0.369 4.010 1.00 0.14 C ATOM 718 C THR A 45 0.005 -1.051 3.983 1.00 74.20 C ATOM 719 O THR A 45 -0.739 -2.006 3.806 1.00 24.24 O ATOM 720 CB THR A 45 -0.334 1.072 2.652 1.00 71.31 C ATOM 721 OG1 THR A 45 -0.818 2.412 2.730 1.00 72.02 O ATOM 722 CG2 THR A 45 -1.049 0.364 1.510 1.00 4.23 C ATOM 0 H THR A 45 0.614 1.923 4.766 1.00 11.53 H new ATOM 0 HA THR A 45 -1.636 0.288 4.192 1.00 0.14 H new ATOM 0 HB THR A 45 0.737 1.050 2.448 1.00 71.31 H new ATOM 0 HG1 THR A 45 -0.226 2.941 3.304 1.00 72.02 H new ATOM 0 HG21 THR A 45 -0.858 0.894 0.577 1.00 4.23 H new ATOM 0 HG22 THR A 45 -0.681 -0.659 1.428 1.00 4.23 H new ATOM 0 HG23 THR A 45 -2.121 0.349 1.706 1.00 4.23 H new ATOM 730 N LEU A 46 1.314 -1.190 4.213 1.00 32.10 N ATOM 731 CA LEU A 46 1.955 -2.511 4.247 1.00 14.51 C ATOM 732 C LEU A 46 1.541 -3.313 5.473 1.00 20.44 C ATOM 733 O LEU A 46 1.523 -4.539 5.427 1.00 25.01 O ATOM 734 CB LEU A 46 3.478 -2.413 4.189 1.00 42.31 C ATOM 735 CG LEU A 46 4.065 -1.798 2.915 1.00 62.03 C ATOM 736 CD1 LEU A 46 5.551 -2.066 2.866 1.00 12.32 C ATOM 737 CD2 LEU A 46 3.388 -2.341 1.661 1.00 51.55 C ATOM 0 H LEU A 46 1.949 -0.409 4.378 1.00 32.10 H new ATOM 0 HA LEU A 46 1.609 -3.034 3.356 1.00 14.51 H new ATOM 0 HB2 LEU A 46 3.817 -1.825 5.042 1.00 42.31 H new ATOM 0 HB3 LEU A 46 3.891 -3.415 4.309 1.00 42.31 H new ATOM 0 HG LEU A 46 3.885 -0.723 2.941 1.00 62.03 H new ATOM 0 HD11 LEU A 46 5.970 -1.629 1.960 1.00 12.32 H new ATOM 0 HD12 LEU A 46 6.030 -1.621 3.738 1.00 12.32 H new ATOM 0 HD13 LEU A 46 5.727 -3.142 2.865 1.00 12.32 H new ATOM 0 HD21 LEU A 46 3.833 -1.880 0.779 1.00 51.55 H new ATOM 0 HD22 LEU A 46 3.523 -3.421 1.613 1.00 51.55 H new ATOM 0 HD23 LEU A 46 2.323 -2.110 1.693 1.00 51.55 H new ATOM 749 N ALA A 47 1.212 -2.612 6.563 1.00 72.22 N ATOM 750 CA ALA A 47 0.695 -3.244 7.773 1.00 4.35 C ATOM 751 C ALA A 47 -0.737 -3.767 7.566 1.00 43.41 C ATOM 752 O ALA A 47 -1.162 -4.703 8.242 1.00 62.31 O ATOM 753 CB ALA A 47 0.744 -2.266 8.935 1.00 22.12 C ATOM 0 H ALA A 47 1.297 -1.598 6.628 1.00 72.22 H new ATOM 0 HA ALA A 47 1.328 -4.101 8.004 1.00 4.35 H new ATOM 0 HB1 ALA A 47 0.356 -2.748 9.833 1.00 22.12 H new ATOM 0 HB2 ALA A 47 1.775 -1.956 9.106 1.00 22.12 H new ATOM 0 HB3 ALA A 47 0.136 -1.392 8.701 1.00 22.12 H new ATOM 759 N LYS A 48 -1.469 -3.156 6.621 1.00 0.22 N ATOM 760 CA LYS A 48 -2.817 -3.599 6.264 1.00 23.34 C ATOM 761 C LYS A 48 -2.780 -4.894 5.453 1.00 14.53 C ATOM 762 O LYS A 48 -3.485 -5.844 5.772 1.00 15.34 O ATOM 763 CB LYS A 48 -3.553 -2.546 5.422 1.00 3.55 C ATOM 764 CG LYS A 48 -3.814 -1.212 6.094 1.00 60.23 C ATOM 765 CD LYS A 48 -4.721 -1.327 7.308 1.00 12.54 C ATOM 766 CE LYS A 48 -5.207 0.042 7.770 1.00 31.42 C ATOM 767 NZ LYS A 48 -4.089 1.008 7.961 1.00 71.53 N ATOM 0 H LYS A 48 -1.143 -2.349 6.090 1.00 0.22 H new ATOM 0 HA LYS A 48 -3.343 -3.758 7.205 1.00 23.34 H new ATOM 0 HB2 LYS A 48 -2.973 -2.366 4.517 1.00 3.55 H new ATOM 0 HB3 LYS A 48 -4.510 -2.965 5.110 1.00 3.55 H new ATOM 0 HG2 LYS A 48 -2.864 -0.772 6.397 1.00 60.23 H new ATOM 0 HG3 LYS A 48 -4.265 -0.530 5.373 1.00 60.23 H new ATOM 0 HD2 LYS A 48 -5.577 -1.956 7.066 1.00 12.54 H new ATOM 0 HD3 LYS A 48 -4.184 -1.818 8.120 1.00 12.54 H new ATOM 0 HE2 LYS A 48 -5.908 0.442 7.037 1.00 31.42 H new ATOM 0 HE3 LYS A 48 -5.753 -0.067 8.707 1.00 31.42 H new ATOM 0 HZ1 LYS A 48 -4.449 1.870 8.418 1.00 71.53 H new ATOM 0 HZ2 LYS A 48 -3.357 0.578 8.562 1.00 71.53 H new ATOM 0 HZ3 LYS A 48 -3.679 1.252 7.037 1.00 71.53 H new ATOM 781 N ILE A 49 -1.945 -4.929 4.409 1.00 4.32 N ATOM 782 CA ILE A 49 -1.986 -6.024 3.426 1.00 45.44 C ATOM 783 C ILE A 49 -0.965 -7.130 3.742 1.00 22.54 C ATOM 784 O ILE A 49 -0.809 -8.067 2.959 1.00 62.43 O ATOM 785 CB ILE A 49 -1.746 -5.544 1.968 1.00 32.02 C ATOM 786 CG1 ILE A 49 -1.990 -4.049 1.799 1.00 75.20 C ATOM 787 CG2 ILE A 49 -2.669 -6.294 1.029 1.00 40.14 C ATOM 788 CD1 ILE A 49 -1.334 -3.483 0.566 1.00 34.11 C ATOM 0 H ILE A 49 -1.237 -4.219 4.221 1.00 4.32 H new ATOM 0 HA ILE A 49 -2.997 -6.423 3.504 1.00 45.44 H new ATOM 0 HB ILE A 49 -0.701 -5.744 1.733 1.00 32.02 H new ATOM 0 HG12 ILE A 49 -3.063 -3.864 1.751 1.00 75.20 H new ATOM 0 HG13 ILE A 49 -1.615 -3.523 2.677 1.00 75.20 H new ATOM 0 HG21 ILE A 49 -2.500 -5.957 0.006 1.00 40.14 H new ATOM 0 HG22 ILE A 49 -2.467 -7.363 1.097 1.00 40.14 H new ATOM 0 HG23 ILE A 49 -3.705 -6.103 1.308 1.00 40.14 H new ATOM 0 HD11 ILE A 49 -1.543 -2.415 0.500 1.00 34.11 H new ATOM 0 HD12 ILE A 49 -0.257 -3.639 0.623 1.00 34.11 H new ATOM 0 HD13 ILE A 49 -1.727 -3.985 -0.318 1.00 34.11 H new ATOM 800 N ALA A 50 -0.248 -6.999 4.866 1.00 11.41 N ATOM 801 CA ALA A 50 0.618 -8.074 5.382 1.00 44.24 C ATOM 802 C ALA A 50 -0.100 -9.446 5.538 1.00 71.25 C ATOM 803 O ALA A 50 0.449 -10.443 5.067 1.00 72.55 O ATOM 804 CB ALA A 50 1.290 -7.648 6.688 1.00 2.22 C ATOM 0 H ALA A 50 -0.249 -6.156 5.440 1.00 11.41 H new ATOM 0 HA ALA A 50 1.384 -8.233 4.623 1.00 44.24 H new ATOM 0 HB1 ALA A 50 1.925 -8.456 7.051 1.00 2.22 H new ATOM 0 HB2 ALA A 50 1.898 -6.761 6.512 1.00 2.22 H new ATOM 0 HB3 ALA A 50 0.527 -7.423 7.433 1.00 2.22 H new ATOM 810 N PRO A 51 -1.319 -9.563 6.172 1.00 74.20 N ATOM 811 CA PRO A 51 -2.061 -10.838 6.191 1.00 12.45 C ATOM 812 C PRO A 51 -2.854 -11.120 4.901 1.00 0.10 C ATOM 813 O PRO A 51 -3.434 -12.198 4.756 1.00 51.42 O ATOM 814 CB PRO A 51 -3.030 -10.685 7.378 1.00 74.54 C ATOM 815 CG PRO A 51 -2.670 -9.398 8.038 1.00 60.40 C ATOM 816 CD PRO A 51 -2.035 -8.559 6.981 1.00 21.22 C ATOM 0 HA PRO A 51 -1.371 -11.678 6.277 1.00 12.45 H new ATOM 0 HB2 PRO A 51 -4.065 -10.673 7.038 1.00 74.54 H new ATOM 0 HB3 PRO A 51 -2.932 -11.520 8.072 1.00 74.54 H new ATOM 0 HG2 PRO A 51 -3.554 -8.908 8.447 1.00 60.40 H new ATOM 0 HG3 PRO A 51 -1.985 -9.564 8.869 1.00 60.40 H new ATOM 0 HD2 PRO A 51 -2.775 -8.016 6.393 1.00 21.22 H new ATOM 0 HD3 PRO A 51 -1.357 -7.818 7.403 1.00 21.22 H new ATOM 824 N LEU A 52 -2.856 -10.173 3.953 1.00 14.20 N ATOM 825 CA LEU A 52 -3.629 -10.325 2.724 1.00 41.55 C ATOM 826 C LEU A 52 -2.704 -10.658 1.558 1.00 64.43 C ATOM 827 O LEU A 52 -2.318 -9.783 0.783 1.00 53.23 O ATOM 828 CB LEU A 52 -4.429 -9.061 2.386 1.00 64.03 C ATOM 829 CG LEU A 52 -5.398 -8.543 3.446 1.00 11.21 C ATOM 830 CD1 LEU A 52 -6.062 -7.288 2.933 1.00 13.24 C ATOM 831 CD2 LEU A 52 -6.449 -9.581 3.793 1.00 3.23 C ATOM 0 H LEU A 52 -2.332 -9.300 4.018 1.00 14.20 H new ATOM 0 HA LEU A 52 -4.334 -11.140 2.888 1.00 41.55 H new ATOM 0 HB2 LEU A 52 -3.721 -8.264 2.158 1.00 64.03 H new ATOM 0 HB3 LEU A 52 -4.996 -9.254 1.475 1.00 64.03 H new ATOM 0 HG LEU A 52 -4.836 -8.326 4.355 1.00 11.21 H new ATOM 0 HD11 LEU A 52 -6.756 -6.911 3.684 1.00 13.24 H new ATOM 0 HD12 LEU A 52 -5.303 -6.533 2.728 1.00 13.24 H new ATOM 0 HD13 LEU A 52 -6.607 -7.513 2.016 1.00 13.24 H new ATOM 0 HD21 LEU A 52 -7.122 -9.179 4.550 1.00 3.23 H new ATOM 0 HD22 LEU A 52 -7.019 -9.835 2.899 1.00 3.23 H new ATOM 0 HD23 LEU A 52 -5.962 -10.477 4.179 1.00 3.23 H new ATOM 843 N THR A 53 -2.348 -11.927 1.444 1.00 13.42 N ATOM 844 CA THR A 53 -1.358 -12.359 0.467 1.00 74.41 C ATOM 845 C THR A 53 -1.969 -12.676 -0.920 1.00 51.33 C ATOM 846 O THR A 53 -2.440 -13.788 -1.175 1.00 11.00 O ATOM 847 CB THR A 53 -0.494 -13.539 1.013 1.00 24.34 C ATOM 848 OG1 THR A 53 0.336 -14.076 -0.020 1.00 21.24 O ATOM 849 CG2 THR A 53 -1.339 -14.652 1.634 1.00 22.21 C ATOM 0 H THR A 53 -2.730 -12.679 2.017 1.00 13.42 H new ATOM 0 HA THR A 53 -0.692 -11.511 0.308 1.00 74.41 H new ATOM 0 HB THR A 53 0.131 -13.126 1.805 1.00 24.34 H new ATOM 0 HG1 THR A 53 0.871 -14.813 0.341 1.00 21.24 H new ATOM 0 HG21 THR A 53 -0.686 -15.446 1.997 1.00 22.21 H new ATOM 0 HG22 THR A 53 -1.917 -14.249 2.466 1.00 22.21 H new ATOM 0 HG23 THR A 53 -2.018 -15.056 0.883 1.00 22.21 H new ATOM 857 N GLU A 54 -2.065 -11.610 -1.751 1.00 1.13 N ATOM 858 CA GLU A 54 -2.252 -11.692 -3.232 1.00 72.11 C ATOM 859 C GLU A 54 -3.701 -11.965 -3.648 1.00 73.25 C ATOM 860 O GLU A 54 -4.336 -11.104 -4.252 1.00 21.22 O ATOM 861 CB GLU A 54 -1.282 -12.694 -3.905 1.00 13.04 C ATOM 862 CG GLU A 54 0.160 -12.238 -3.925 1.00 13.13 C ATOM 863 CD GLU A 54 0.323 -10.906 -4.611 1.00 42.51 C ATOM 864 OE1 GLU A 54 0.500 -10.873 -5.838 1.00 75.02 O ATOM 865 OE2 GLU A 54 0.267 -9.884 -3.911 1.00 11.24 O ATOM 0 H GLU A 54 -2.015 -10.650 -1.411 1.00 1.13 H new ATOM 0 HA GLU A 54 -2.001 -10.697 -3.599 1.00 72.11 H new ATOM 0 HB2 GLU A 54 -1.343 -13.649 -3.383 1.00 13.04 H new ATOM 0 HB3 GLU A 54 -1.611 -12.869 -4.929 1.00 13.04 H new ATOM 0 HG2 GLU A 54 0.532 -12.167 -2.903 1.00 13.13 H new ATOM 0 HG3 GLU A 54 0.769 -12.985 -4.434 1.00 13.13 H new ATOM 872 N ASN A 55 -4.211 -13.151 -3.314 1.00 70.24 N ATOM 873 CA ASN A 55 -5.598 -13.550 -3.606 1.00 73.42 C ATOM 874 C ASN A 55 -6.576 -12.766 -2.715 1.00 14.02 C ATOM 875 O ASN A 55 -7.693 -12.449 -3.113 1.00 31.33 O ATOM 876 CB ASN A 55 -5.730 -15.068 -3.369 1.00 2.14 C ATOM 877 CG ASN A 55 -6.923 -15.728 -4.060 1.00 13.33 C ATOM 878 OD1 ASN A 55 -7.980 -15.139 -4.239 1.00 30.45 O ATOM 879 ND2 ASN A 55 -6.750 -16.974 -4.461 1.00 2.34 N ATOM 0 H ASN A 55 -3.674 -13.870 -2.830 1.00 70.24 H new ATOM 0 HA ASN A 55 -5.844 -13.323 -4.643 1.00 73.42 H new ATOM 0 HB2 ASN A 55 -4.816 -15.555 -3.711 1.00 2.14 H new ATOM 0 HB3 ASN A 55 -5.805 -15.248 -2.297 1.00 2.14 H new ATOM 0 HD21 ASN A 55 -7.508 -17.468 -4.932 1.00 2.34 H new ATOM 0 HD22 ASN A 55 -5.859 -17.443 -4.300 1.00 2.34 H new ATOM 886 N GLU A 56 -6.113 -12.428 -1.511 1.00 1.02 N ATOM 887 CA GLU A 56 -6.903 -11.658 -0.547 1.00 72.21 C ATOM 888 C GLU A 56 -6.936 -10.169 -0.943 1.00 42.24 C ATOM 889 O GLU A 56 -7.874 -9.443 -0.618 1.00 52.34 O ATOM 890 CB GLU A 56 -6.316 -11.798 0.863 1.00 4.44 C ATOM 891 CG GLU A 56 -5.662 -13.141 1.182 1.00 31.22 C ATOM 892 CD GLU A 56 -6.623 -14.306 1.201 1.00 74.54 C ATOM 893 OE1 GLU A 56 -7.240 -14.556 2.251 1.00 14.32 O ATOM 894 OE2 GLU A 56 -6.742 -14.992 0.167 1.00 3.52 O ATOM 0 H GLU A 56 -5.183 -12.679 -1.176 1.00 1.02 H new ATOM 0 HA GLU A 56 -7.919 -12.052 -0.552 1.00 72.21 H new ATOM 0 HB2 GLU A 56 -5.575 -11.012 1.007 1.00 4.44 H new ATOM 0 HB3 GLU A 56 -7.112 -11.622 1.586 1.00 4.44 H new ATOM 0 HG2 GLU A 56 -4.884 -13.338 0.445 1.00 31.22 H new ATOM 0 HG3 GLU A 56 -5.172 -13.073 2.153 1.00 31.22 H new ATOM 901 N TYR A 57 -5.874 -9.728 -1.628 1.00 13.11 N ATOM 902 CA TYR A 57 -5.778 -8.379 -2.190 1.00 51.20 C ATOM 903 C TYR A 57 -6.711 -8.226 -3.403 1.00 71.25 C ATOM 904 O TYR A 57 -7.163 -7.121 -3.700 1.00 13.32 O ATOM 905 CB TYR A 57 -4.318 -8.095 -2.586 1.00 62.32 C ATOM 906 CG TYR A 57 -4.054 -6.706 -3.143 1.00 64.13 C ATOM 907 CD1 TYR A 57 -3.873 -5.620 -2.301 1.00 21.33 C ATOM 908 CD2 TYR A 57 -3.963 -6.487 -4.514 1.00 72.15 C ATOM 909 CE1 TYR A 57 -3.612 -4.362 -2.804 1.00 63.24 C ATOM 910 CE2 TYR A 57 -3.708 -5.232 -5.024 1.00 53.13 C ATOM 911 CZ TYR A 57 -3.528 -4.174 -4.165 1.00 60.50 C ATOM 912 OH TYR A 57 -3.258 -2.930 -4.672 1.00 11.14 O ATOM 0 H TYR A 57 -5.051 -10.304 -1.808 1.00 13.11 H new ATOM 0 HA TYR A 57 -6.092 -7.655 -1.438 1.00 51.20 H new ATOM 0 HB2 TYR A 57 -3.686 -8.243 -1.710 1.00 62.32 H new ATOM 0 HB3 TYR A 57 -4.011 -8.831 -3.329 1.00 62.32 H new ATOM 0 HD1 TYR A 57 -3.937 -5.761 -1.232 1.00 21.33 H new ATOM 0 HD2 TYR A 57 -4.095 -7.317 -5.192 1.00 72.15 H new ATOM 0 HE1 TYR A 57 -3.474 -3.528 -2.132 1.00 63.24 H new ATOM 0 HE2 TYR A 57 -3.650 -5.081 -6.092 1.00 53.13 H new ATOM 0 HH TYR A 57 -2.330 -2.689 -4.470 1.00 11.14 H new ATOM 922 N ALA A 58 -7.022 -9.348 -4.072 1.00 42.41 N ATOM 923 CA ALA A 58 -7.881 -9.345 -5.264 1.00 20.13 C ATOM 924 C ALA A 58 -9.354 -9.079 -4.911 1.00 53.11 C ATOM 925 O ALA A 58 -10.134 -8.681 -5.780 1.00 5.11 O ATOM 926 CB ALA A 58 -7.746 -10.662 -6.015 1.00 74.11 C ATOM 0 H ALA A 58 -6.688 -10.274 -3.804 1.00 42.41 H new ATOM 0 HA ALA A 58 -7.547 -8.530 -5.906 1.00 20.13 H new ATOM 0 HB1 ALA A 58 -8.388 -10.646 -6.896 1.00 74.11 H new ATOM 0 HB2 ALA A 58 -6.710 -10.800 -6.324 1.00 74.11 H new ATOM 0 HB3 ALA A 58 -8.044 -11.484 -5.364 1.00 74.11 H new ATOM 932 N GLU A 59 -9.729 -9.316 -3.632 1.00 4.52 N ATOM 933 CA GLU A 59 -11.031 -8.885 -3.088 1.00 25.32 C ATOM 934 C GLU A 59 -11.197 -7.377 -3.216 1.00 71.23 C ATOM 935 O GLU A 59 -12.263 -6.882 -3.579 1.00 51.21 O ATOM 936 CB GLU A 59 -11.157 -9.221 -1.603 1.00 3.22 C ATOM 937 CG GLU A 59 -11.185 -10.693 -1.258 1.00 52.04 C ATOM 938 CD GLU A 59 -11.314 -10.886 0.237 1.00 61.14 C ATOM 939 OE1 GLU A 59 -12.456 -10.911 0.734 1.00 14.30 O ATOM 940 OE2 GLU A 59 -10.283 -10.959 0.934 1.00 25.43 O ATOM 0 H GLU A 59 -9.142 -9.806 -2.957 1.00 4.52 H new ATOM 0 HA GLU A 59 -11.793 -9.413 -3.661 1.00 25.32 H new ATOM 0 HB2 GLU A 59 -10.323 -8.760 -1.074 1.00 3.22 H new ATOM 0 HB3 GLU A 59 -12.069 -8.761 -1.223 1.00 3.22 H new ATOM 0 HG2 GLU A 59 -12.020 -11.175 -1.766 1.00 52.04 H new ATOM 0 HG3 GLU A 59 -10.274 -11.173 -1.615 1.00 52.04 H new ATOM 947 N LEU A 60 -10.111 -6.670 -2.926 1.00 40.40 N ATOM 948 CA LEU A 60 -10.121 -5.227 -2.824 1.00 55.11 C ATOM 949 C LEU A 60 -9.919 -4.592 -4.192 1.00 73.43 C ATOM 950 O LEU A 60 -10.802 -3.878 -4.665 1.00 52.15 O ATOM 951 CB LEU A 60 -9.037 -4.759 -1.833 1.00 2.11 C ATOM 952 CG LEU A 60 -8.993 -5.531 -0.499 1.00 52.01 C ATOM 953 CD1 LEU A 60 -7.863 -5.055 0.372 1.00 55.21 C ATOM 954 CD2 LEU A 60 -10.285 -5.394 0.271 1.00 60.31 C ATOM 0 H LEU A 60 -9.197 -7.090 -2.755 1.00 40.40 H new ATOM 0 HA LEU A 60 -11.093 -4.908 -2.447 1.00 55.11 H new ATOM 0 HB2 LEU A 60 -8.064 -4.844 -2.316 1.00 2.11 H new ATOM 0 HB3 LEU A 60 -9.195 -3.702 -1.618 1.00 2.11 H new ATOM 0 HG LEU A 60 -8.840 -6.579 -0.757 1.00 52.01 H new ATOM 0 HD11 LEU A 60 -7.860 -5.619 1.305 1.00 55.21 H new ATOM 0 HD12 LEU A 60 -6.916 -5.205 -0.146 1.00 55.21 H new ATOM 0 HD13 LEU A 60 -7.993 -3.995 0.590 1.00 55.21 H new ATOM 0 HD21 LEU A 60 -10.213 -5.952 1.204 1.00 60.31 H new ATOM 0 HD22 LEU A 60 -10.468 -4.342 0.490 1.00 60.31 H new ATOM 0 HD23 LEU A 60 -11.108 -5.789 -0.325 1.00 60.31 H new ATOM 966 N ALA A 61 -8.746 -4.882 -4.804 1.00 41.55 N ATOM 967 CA ALA A 61 -8.342 -4.390 -6.141 1.00 22.25 C ATOM 968 C ALA A 61 -8.440 -2.861 -6.267 1.00 73.32 C ATOM 969 O ALA A 61 -8.716 -2.338 -7.354 1.00 2.40 O ATOM 970 CB ALA A 61 -9.154 -5.091 -7.230 1.00 71.32 C ATOM 0 H ALA A 61 -8.040 -5.477 -4.372 1.00 41.55 H new ATOM 0 HA ALA A 61 -7.289 -4.637 -6.273 1.00 22.25 H new ATOM 0 HB1 ALA A 61 -8.847 -4.720 -8.208 1.00 71.32 H new ATOM 0 HB2 ALA A 61 -8.980 -6.166 -7.178 1.00 71.32 H new ATOM 0 HB3 ALA A 61 -10.214 -4.887 -7.081 1.00 71.32 H new ATOM 976 N ILE A 62 -8.131 -2.166 -5.148 1.00 53.42 N ATOM 977 CA ILE A 62 -8.313 -0.710 -4.979 1.00 25.02 C ATOM 978 C ILE A 62 -9.809 -0.335 -5.038 1.00 23.13 C ATOM 979 O ILE A 62 -10.438 -0.342 -6.099 1.00 21.42 O ATOM 980 CB ILE A 62 -7.480 0.172 -5.984 1.00 54.32 C ATOM 981 CG1 ILE A 62 -5.970 -0.053 -5.835 1.00 1.51 C ATOM 982 CG2 ILE A 62 -7.766 1.655 -5.784 1.00 5.43 C ATOM 983 CD1 ILE A 62 -5.383 -1.092 -6.767 1.00 64.20 C ATOM 0 H ILE A 62 -7.739 -2.615 -4.320 1.00 53.42 H new ATOM 0 HA ILE A 62 -7.916 -0.481 -3.990 1.00 25.02 H new ATOM 0 HB ILE A 62 -7.789 -0.136 -6.983 1.00 54.32 H new ATOM 0 HG12 ILE A 62 -5.458 0.895 -6.003 1.00 1.51 H new ATOM 0 HG13 ILE A 62 -5.762 -0.350 -4.807 1.00 1.51 H new ATOM 0 HG21 ILE A 62 -7.177 2.238 -6.492 1.00 5.43 H new ATOM 0 HG22 ILE A 62 -8.826 1.847 -5.950 1.00 5.43 H new ATOM 0 HG23 ILE A 62 -7.500 1.943 -4.767 1.00 5.43 H new ATOM 0 HD11 ILE A 62 -4.312 -1.179 -6.586 1.00 64.20 H new ATOM 0 HD12 ILE A 62 -5.861 -2.055 -6.586 1.00 64.20 H new ATOM 0 HD13 ILE A 62 -5.553 -0.791 -7.801 1.00 64.20 H new ATOM 995 N PHE A 63 -10.376 -0.042 -3.874 1.00 30.52 N ATOM 996 CA PHE A 63 -11.767 0.390 -3.790 1.00 35.14 C ATOM 997 C PHE A 63 -11.887 1.905 -3.818 1.00 51.32 C ATOM 998 O PHE A 63 -12.499 2.466 -4.729 1.00 41.05 O ATOM 999 CB PHE A 63 -12.437 -0.143 -2.523 1.00 13.31 C ATOM 1000 CG PHE A 63 -12.957 -1.541 -2.642 1.00 71.22 C ATOM 1001 CD1 PHE A 63 -13.829 -1.891 -3.664 1.00 24.11 C ATOM 1002 CD2 PHE A 63 -12.593 -2.502 -1.721 1.00 22.20 C ATOM 1003 CE1 PHE A 63 -14.314 -3.177 -3.765 1.00 32.31 C ATOM 1004 CE2 PHE A 63 -13.080 -3.785 -1.817 1.00 71.42 C ATOM 1005 CZ PHE A 63 -13.942 -4.123 -2.837 1.00 70.52 C ATOM 0 H PHE A 63 -9.895 -0.095 -2.976 1.00 30.52 H new ATOM 0 HA PHE A 63 -12.274 -0.019 -4.664 1.00 35.14 H new ATOM 0 HB2 PHE A 63 -11.720 -0.103 -1.703 1.00 13.31 H new ATOM 0 HB3 PHE A 63 -13.262 0.518 -2.257 1.00 13.31 H new ATOM 0 HD1 PHE A 63 -14.130 -1.148 -4.387 1.00 24.11 H new ATOM 0 HD2 PHE A 63 -11.919 -2.244 -0.917 1.00 22.20 H new ATOM 0 HE1 PHE A 63 -14.984 -3.442 -4.570 1.00 32.31 H new ATOM 0 HE2 PHE A 63 -12.786 -4.529 -1.091 1.00 71.42 H new ATOM 0 HZ PHE A 63 -14.326 -5.130 -2.908 1.00 70.52 H new ATOM 1015 N ALA A 64 -11.285 2.563 -2.825 1.00 72.31 N ATOM 1016 CA ALA A 64 -11.460 3.993 -2.629 1.00 55.35 C ATOM 1017 C ALA A 64 -10.458 4.814 -3.446 1.00 52.30 C ATOM 1018 O ALA A 64 -9.420 5.260 -2.947 1.00 14.23 O ATOM 1019 CB ALA A 64 -11.383 4.327 -1.150 1.00 2.52 C ATOM 0 H ALA A 64 -10.669 2.120 -2.143 1.00 72.31 H new ATOM 0 HA ALA A 64 -12.450 4.266 -2.996 1.00 55.35 H new ATOM 0 HB1 ALA A 64 -11.515 5.400 -1.012 1.00 2.52 H new ATOM 0 HB2 ALA A 64 -12.168 3.793 -0.615 1.00 2.52 H new ATOM 0 HB3 ALA A 64 -10.410 4.028 -0.760 1.00 2.52 H new ATOM 1025 N ALA A 65 -10.770 4.972 -4.722 1.00 24.42 N ATOM 1026 CA ALA A 65 -9.959 5.764 -5.626 1.00 4.32 C ATOM 1027 C ALA A 65 -10.798 6.856 -6.286 1.00 0.22 C ATOM 1028 O ALA A 65 -10.333 7.564 -7.185 1.00 43.41 O ATOM 1029 CB ALA A 65 -9.321 4.872 -6.677 1.00 35.33 C ATOM 0 H ALA A 65 -11.592 4.554 -5.158 1.00 24.42 H new ATOM 0 HA ALA A 65 -9.168 6.245 -5.051 1.00 4.32 H new ATOM 0 HB1 ALA A 65 -8.715 5.479 -7.350 1.00 35.33 H new ATOM 0 HB2 ALA A 65 -8.689 4.129 -6.189 1.00 35.33 H new ATOM 0 HB3 ALA A 65 -10.101 4.367 -7.247 1.00 35.33 H new