USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 513 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 80 ASN : amide:sc= -1.34 K(o=-1.3,f=-0.42) USER MOD Set 1.2: A 84 LYS NZ :NH3+ -132:sc= 0.045 (180deg=0) USER MOD Set 2.1: A 57 ASN : amide:sc= -1.18 K(o=-1.2,f=-0.088) USER MOD Set 2.2: A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 162:sc=-0.00856 (180deg=-0.296) USER MOD Single : A 34 TYR OH : rot 133:sc= 0.258 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.136 X(o=-0.14,f=-0.15) USER MOD Single : A 42 ASN : amide:sc= -0.69 X(o=-0.69,f=-0.21) USER MOD Single : A 43 ASN : amide:sc= -0.14 K(o=-0.14,f=-1.3!) USER MOD Single : A 45 GLN : amide:sc= -0.866 K(o=-0.87,f=-0.089) USER MOD Single : A 52 ASN : amide:sc= -0.0289 K(o=-0.029,f=-1.7!) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -110:sc= -0.638 (180deg=-3.26!) USER MOD Single : A 61 LYS NZ :NH3+ -150:sc= 1.17 (180deg=0.591) USER MOD Single : A 63 SER OG : rot -31:sc= 0.339 USER MOD Single : A 64 ASN : amide:sc=-0.00502 K(o=-0.005,f=-1.2) USER MOD Single : A 66 TYR OH : rot -46:sc= -2.33! USER MOD Single : A 68 THR OG1 : rot 57:sc= 0.231 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 GLN : amide:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 76 LYS NZ :NH3+ 158:sc= -0.151 (180deg=-1.01) USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 85 ASN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N ARG A 30 70.201 -7.956 4.094 1.00 0.19 N ATOM 89 CA ARG A 30 71.095 -7.489 5.151 1.00 0.19 C ATOM 90 C ARG A 30 70.775 -6.042 5.514 1.00 0.15 C ATOM 91 O ARG A 30 70.342 -5.272 4.660 1.00 0.13 O ATOM 92 CB ARG A 30 72.552 -7.595 4.696 1.00 0.21 C ATOM 93 CG ARG A 30 72.906 -9.061 4.442 1.00 0.59 C ATOM 94 CD ARG A 30 74.390 -9.176 4.091 1.00 0.95 C ATOM 95 NE ARG A 30 74.703 -10.537 3.647 1.00 1.70 N ATOM 96 CZ ARG A 30 75.027 -11.533 4.486 1.00 2.16 C ATOM 97 NH1 ARG A 30 75.084 -11.363 5.786 1.00 2.37 N ATOM 98 NH2 ARG A 30 75.294 -12.711 3.993 1.00 2.74 N ATOM 0 HA ARG A 30 70.948 -8.117 6.030 1.00 0.19 H new ATOM 0 HB2 ARG A 30 72.703 -7.012 3.788 1.00 0.21 H new ATOM 0 HB3 ARG A 30 73.212 -7.178 5.456 1.00 0.21 H new ATOM 0 HG2 ARG A 30 72.684 -9.658 5.326 1.00 0.59 H new ATOM 0 HG3 ARG A 30 72.298 -9.457 3.629 1.00 0.59 H new ATOM 0 HD2 ARG A 30 74.641 -8.463 3.306 1.00 0.95 H new ATOM 0 HD3 ARG A 30 74.997 -8.921 4.960 1.00 0.95 H new ATOM 0 HE ARG A 30 74.673 -10.738 2.647 1.00 1.70 H new ATOM 0 HH11 ARG A 30 74.878 -10.449 6.190 1.00 2.37 H new ATOM 0 HH12 ARG A 30 75.334 -12.144 6.392 1.00 2.37 H new ATOM 0 HH21 ARG A 30 75.255 -12.863 2.985 1.00 2.74 H new ATOM 0 HH22 ARG A 30 75.542 -13.480 4.615 1.00 2.74 H new ATOM 112 N LYS A 31 70.950 -5.683 6.784 1.00 0.15 N ATOM 113 CA LYS A 31 70.754 -4.295 7.199 1.00 0.13 C ATOM 114 C LYS A 31 71.984 -3.468 6.838 1.00 0.11 C ATOM 115 O LYS A 31 73.115 -3.900 7.062 1.00 0.13 O ATOM 116 CB LYS A 31 70.499 -4.218 8.707 1.00 0.16 C ATOM 117 CG LYS A 31 69.311 -5.105 9.091 1.00 0.92 C ATOM 118 CD LYS A 31 68.034 -4.586 8.426 1.00 0.91 C ATOM 119 CE LYS A 31 66.829 -5.365 8.956 1.00 1.87 C ATOM 120 NZ LYS A 31 66.549 -4.953 10.361 1.00 2.29 N ATOM 0 H LYS A 31 71.222 -6.321 7.532 1.00 0.15 H new ATOM 0 HA LYS A 31 69.885 -3.894 6.678 1.00 0.13 H new ATOM 0 HB2 LYS A 31 71.389 -4.536 9.250 1.00 0.16 H new ATOM 0 HB3 LYS A 31 70.300 -3.186 8.997 1.00 0.16 H new ATOM 0 HG2 LYS A 31 69.500 -6.133 8.782 1.00 0.92 H new ATOM 0 HG3 LYS A 31 69.189 -5.115 10.174 1.00 0.92 H new ATOM 0 HD2 LYS A 31 67.911 -3.522 8.631 1.00 0.91 H new ATOM 0 HD3 LYS A 31 68.104 -4.696 7.344 1.00 0.91 H new ATOM 0 HE2 LYS A 31 65.957 -5.177 8.330 1.00 1.87 H new ATOM 0 HE3 LYS A 31 67.027 -6.436 8.913 1.00 1.87 H new ATOM 0 HZ1 LYS A 31 65.582 -5.234 10.619 1.00 2.29 H new ATOM 0 HZ2 LYS A 31 67.226 -5.416 11.000 1.00 2.29 H new ATOM 0 HZ3 LYS A 31 66.643 -3.921 10.445 1.00 2.29 H new ATOM 134 N VAL A 32 71.765 -2.280 6.279 1.00 0.09 N ATOM 135 CA VAL A 32 72.879 -1.411 5.894 1.00 0.09 C ATOM 136 C VAL A 32 72.619 0.041 6.301 1.00 0.08 C ATOM 137 O VAL A 32 71.544 0.588 6.058 1.00 0.08 O ATOM 138 CB VAL A 32 73.107 -1.502 4.378 1.00 0.10 C ATOM 139 CG1 VAL A 32 74.317 -0.656 3.968 1.00 0.12 C ATOM 140 CG2 VAL A 32 73.375 -2.959 3.987 1.00 0.11 C ATOM 0 H VAL A 32 70.839 -1.899 6.084 1.00 0.09 H new ATOM 0 HA VAL A 32 73.773 -1.750 6.418 1.00 0.09 H new ATOM 0 HB VAL A 32 72.216 -1.131 3.871 1.00 0.10 H new ATOM 0 HG11 VAL A 32 74.465 -0.731 2.891 1.00 0.12 H new ATOM 0 HG12 VAL A 32 74.141 0.385 4.238 1.00 0.12 H new ATOM 0 HG13 VAL A 32 75.206 -1.019 4.483 1.00 0.12 H new ATOM 0 HG21 VAL A 32 73.537 -3.023 2.911 1.00 0.11 H new ATOM 0 HG22 VAL A 32 74.262 -3.319 4.509 1.00 0.11 H new ATOM 0 HG23 VAL A 32 72.518 -3.573 4.262 1.00 0.11 H new ATOM 150 N ASP A 33 73.626 0.647 6.923 1.00 0.09 N ATOM 151 CA ASP A 33 73.579 2.060 7.290 1.00 0.08 C ATOM 152 C ASP A 33 73.734 2.948 6.055 1.00 0.08 C ATOM 153 O ASP A 33 74.417 2.582 5.099 1.00 0.10 O ATOM 154 CB ASP A 33 74.702 2.360 8.289 1.00 0.11 C ATOM 155 CG ASP A 33 74.490 1.575 9.582 1.00 0.74 C ATOM 156 OD1 ASP A 33 73.345 1.330 9.930 1.00 1.59 O ATOM 157 OD2 ASP A 33 75.478 1.228 10.206 1.00 0.47 O ATOM 0 H ASP A 33 74.492 0.177 7.186 1.00 0.09 H new ATOM 0 HA ASP A 33 72.612 2.273 7.745 1.00 0.08 H new ATOM 0 HB2 ASP A 33 75.666 2.099 7.852 1.00 0.11 H new ATOM 0 HB3 ASP A 33 74.729 3.428 8.505 1.00 0.11 H new ATOM 162 N TYR A 34 73.104 4.122 6.073 1.00 0.08 N ATOM 163 CA TYR A 34 73.197 5.051 4.947 1.00 0.09 C ATOM 164 C TYR A 34 74.657 5.345 4.591 1.00 0.11 C ATOM 165 O TYR A 34 75.011 5.416 3.413 1.00 0.13 O ATOM 166 CB TYR A 34 72.463 6.351 5.306 1.00 0.10 C ATOM 167 CG TYR A 34 72.598 7.459 4.281 1.00 0.15 C ATOM 168 CD1 TYR A 34 72.456 7.181 2.917 1.00 0.19 C ATOM 169 CD2 TYR A 34 72.879 8.765 4.701 1.00 0.18 C ATOM 170 CE1 TYR A 34 72.598 8.207 1.975 1.00 0.24 C ATOM 171 CE2 TYR A 34 73.016 9.793 3.760 1.00 0.24 C ATOM 172 CZ TYR A 34 72.876 9.513 2.396 1.00 0.27 C ATOM 173 OH TYR A 34 73.024 10.518 1.461 1.00 0.32 O ATOM 0 H TYR A 34 72.528 4.451 6.848 1.00 0.08 H new ATOM 0 HA TYR A 34 72.731 4.594 4.074 1.00 0.09 H new ATOM 0 HB2 TYR A 34 71.405 6.129 5.443 1.00 0.10 H new ATOM 0 HB3 TYR A 34 72.839 6.712 6.263 1.00 0.10 H new ATOM 0 HD1 TYR A 34 72.237 6.175 2.591 1.00 0.19 H new ATOM 0 HD2 TYR A 34 72.990 8.980 5.754 1.00 0.18 H new ATOM 0 HE1 TYR A 34 72.493 7.991 0.922 1.00 0.24 H new ATOM 0 HE2 TYR A 34 73.229 10.800 4.086 1.00 0.24 H new ATOM 0 HH TYR A 34 72.507 11.302 1.739 1.00 0.32 H new ATOM 183 N SER A 35 75.509 5.480 5.604 1.00 0.13 N ATOM 184 CA SER A 35 76.919 5.767 5.362 1.00 0.16 C ATOM 185 C SER A 35 77.551 4.667 4.514 1.00 0.16 C ATOM 186 O SER A 35 78.268 4.937 3.547 1.00 0.17 O ATOM 187 CB SER A 35 77.665 5.875 6.693 1.00 0.18 C ATOM 188 OG SER A 35 77.017 6.837 7.515 1.00 1.24 O ATOM 0 H SER A 35 75.252 5.397 6.588 1.00 0.13 H new ATOM 0 HA SER A 35 76.991 6.713 4.825 1.00 0.16 H new ATOM 0 HB2 SER A 35 77.684 4.906 7.192 1.00 0.18 H new ATOM 0 HB3 SER A 35 78.701 6.165 6.520 1.00 0.18 H new ATOM 0 HG SER A 35 77.490 6.909 8.370 1.00 1.24 H new ATOM 194 N THR A 36 77.237 3.420 4.851 1.00 0.15 N ATOM 195 CA THR A 36 77.814 2.287 4.137 1.00 0.16 C ATOM 196 C THR A 36 77.363 2.291 2.680 1.00 0.15 C ATOM 197 O THR A 36 78.161 2.042 1.777 1.00 0.17 O ATOM 198 CB THR A 36 77.406 0.973 4.806 1.00 0.16 C ATOM 199 OG1 THR A 36 77.750 1.019 6.184 1.00 0.18 O ATOM 200 CG2 THR A 36 78.131 -0.193 4.136 1.00 0.18 C ATOM 0 H THR A 36 76.595 3.170 5.603 1.00 0.15 H new ATOM 0 HA THR A 36 78.900 2.377 4.169 1.00 0.16 H new ATOM 0 HB THR A 36 76.330 0.833 4.703 1.00 0.16 H new ATOM 0 HG1 THR A 36 77.488 0.179 6.615 1.00 0.18 H new ATOM 0 HG21 THR A 36 77.838 -1.127 4.615 1.00 0.18 H new ATOM 0 HG22 THR A 36 77.865 -0.228 3.080 1.00 0.18 H new ATOM 0 HG23 THR A 36 79.208 -0.057 4.235 1.00 0.18 H new ATOM 208 N PHE A 37 76.093 2.613 2.448 1.00 0.13 N ATOM 209 CA PHE A 37 75.565 2.640 1.089 1.00 0.14 C ATOM 210 C PHE A 37 76.351 3.619 0.220 1.00 0.16 C ATOM 211 O PHE A 37 76.696 3.298 -0.917 1.00 0.17 O ATOM 212 CB PHE A 37 74.084 3.038 1.118 1.00 0.14 C ATOM 213 CG PHE A 37 73.457 3.190 -0.253 1.00 0.17 C ATOM 214 CD1 PHE A 37 72.863 2.094 -0.887 1.00 0.33 C ATOM 215 CD2 PHE A 37 73.486 4.436 -0.889 1.00 0.17 C ATOM 216 CE1 PHE A 37 72.296 2.246 -2.159 1.00 0.37 C ATOM 217 CE2 PHE A 37 72.920 4.588 -2.161 1.00 0.18 C ATOM 218 CZ PHE A 37 72.325 3.493 -2.795 1.00 0.25 C ATOM 0 H PHE A 37 75.419 2.856 3.174 1.00 0.13 H new ATOM 0 HA PHE A 37 75.665 1.644 0.658 1.00 0.14 H new ATOM 0 HB2 PHE A 37 73.528 2.287 1.679 1.00 0.14 H new ATOM 0 HB3 PHE A 37 73.982 3.979 1.659 1.00 0.14 H new ATOM 0 HD1 PHE A 37 72.841 1.132 -0.397 1.00 0.33 H new ATOM 0 HD2 PHE A 37 73.945 5.281 -0.398 1.00 0.17 H new ATOM 0 HE1 PHE A 37 71.836 1.401 -2.649 1.00 0.37 H new ATOM 0 HE2 PHE A 37 72.943 5.550 -2.652 1.00 0.18 H new ATOM 0 HZ PHE A 37 71.888 3.609 -3.776 1.00 0.25 H new ATOM 228 N LEU A 38 76.656 4.796 0.758 1.00 0.17 N ATOM 229 CA LEU A 38 77.368 5.805 -0.017 1.00 0.21 C ATOM 230 C LEU A 38 78.730 5.285 -0.459 1.00 0.23 C ATOM 231 O LEU A 38 79.140 5.493 -1.601 1.00 0.25 O ATOM 232 CB LEU A 38 77.543 7.076 0.817 1.00 0.22 C ATOM 233 CG LEU A 38 76.168 7.629 1.198 1.00 0.21 C ATOM 234 CD1 LEU A 38 76.337 8.788 2.181 1.00 0.23 C ATOM 235 CD2 LEU A 38 75.451 8.129 -0.059 1.00 0.23 C ATOM 0 H LEU A 38 76.425 5.072 1.713 1.00 0.17 H new ATOM 0 HA LEU A 38 76.780 6.034 -0.906 1.00 0.21 H new ATOM 0 HB2 LEU A 38 78.121 6.858 1.715 1.00 0.22 H new ATOM 0 HB3 LEU A 38 78.102 7.821 0.251 1.00 0.22 H new ATOM 0 HG LEU A 38 75.578 6.840 1.664 1.00 0.21 H new ATOM 0 HD11 LEU A 38 75.357 9.181 2.452 1.00 0.23 H new ATOM 0 HD12 LEU A 38 76.846 8.434 3.077 1.00 0.23 H new ATOM 0 HD13 LEU A 38 76.928 9.577 1.716 1.00 0.23 H new ATOM 0 HD21 LEU A 38 74.472 8.523 0.213 1.00 0.23 H new ATOM 0 HD22 LEU A 38 76.042 8.917 -0.526 1.00 0.23 H new ATOM 0 HD23 LEU A 38 75.328 7.304 -0.760 1.00 0.23 H new ATOM 247 N GLN A 39 79.415 4.584 0.439 1.00 0.23 N ATOM 248 CA GLN A 39 80.722 4.024 0.104 1.00 0.26 C ATOM 249 C GLN A 39 80.604 3.024 -1.043 1.00 0.24 C ATOM 250 O GLN A 39 81.409 3.031 -1.973 1.00 0.28 O ATOM 251 CB GLN A 39 81.328 3.337 1.329 1.00 0.27 C ATOM 252 CG GLN A 39 82.769 2.922 1.026 1.00 0.31 C ATOM 253 CD GLN A 39 83.679 4.145 1.037 1.00 0.67 C ATOM 254 OE1 GLN A 39 83.846 4.787 2.074 1.00 1.05 O ATOM 255 NE2 GLN A 39 84.281 4.509 -0.063 1.00 1.10 N ATOM 0 H GLN A 39 79.095 4.392 1.388 1.00 0.23 H new ATOM 0 HA GLN A 39 81.373 4.839 -0.211 1.00 0.26 H new ATOM 0 HB2 GLN A 39 81.306 4.012 2.185 1.00 0.27 H new ATOM 0 HB3 GLN A 39 80.736 2.462 1.598 1.00 0.27 H new ATOM 0 HG2 GLN A 39 83.111 2.198 1.766 1.00 0.31 H new ATOM 0 HG3 GLN A 39 82.818 2.431 0.054 1.00 0.31 H new ATOM 0 HE21 GLN A 39 84.141 3.976 -0.921 1.00 1.10 H new ATOM 0 HE22 GLN A 39 84.891 5.327 -0.064 1.00 1.10 H new ATOM 264 N GLU A 40 79.574 2.188 -0.996 1.00 0.21 N ATOM 265 CA GLU A 40 79.385 1.161 -2.017 1.00 0.21 C ATOM 266 C GLU A 40 79.140 1.777 -3.392 1.00 0.21 C ATOM 267 O GLU A 40 79.574 1.234 -4.411 1.00 0.23 O ATOM 268 CB GLU A 40 78.206 0.270 -1.623 1.00 0.18 C ATOM 269 CG GLU A 40 78.559 -0.476 -0.331 1.00 0.97 C ATOM 270 CD GLU A 40 77.444 -1.434 0.096 1.00 1.58 C ATOM 271 OE1 GLU A 40 76.356 -1.367 -0.458 1.00 1.63 O ATOM 272 OE2 GLU A 40 77.698 -2.233 0.982 1.00 2.35 O ATOM 0 H GLU A 40 78.860 2.199 -0.268 1.00 0.21 H new ATOM 0 HA GLU A 40 80.296 0.566 -2.081 1.00 0.21 H new ATOM 0 HB2 GLU A 40 77.310 0.873 -1.478 1.00 0.18 H new ATOM 0 HB3 GLU A 40 77.987 -0.440 -2.421 1.00 0.18 H new ATOM 0 HG2 GLU A 40 79.483 -1.036 -0.475 1.00 0.97 H new ATOM 0 HG3 GLU A 40 78.744 0.245 0.466 1.00 0.97 H new ATOM 279 N VAL A 41 78.401 2.883 -3.419 1.00 0.20 N ATOM 280 CA VAL A 41 78.178 3.605 -4.667 1.00 0.24 C ATOM 281 C VAL A 41 79.516 4.078 -5.234 1.00 0.28 C ATOM 282 O VAL A 41 79.813 3.863 -6.407 1.00 0.31 O ATOM 283 CB VAL A 41 77.249 4.802 -4.413 1.00 0.25 C ATOM 284 CG1 VAL A 41 76.997 5.568 -5.715 1.00 0.30 C ATOM 285 CG2 VAL A 41 75.906 4.302 -3.872 1.00 0.22 C ATOM 0 H VAL A 41 77.951 3.295 -2.601 1.00 0.20 H new ATOM 0 HA VAL A 41 77.705 2.942 -5.392 1.00 0.24 H new ATOM 0 HB VAL A 41 77.726 5.463 -3.690 1.00 0.25 H new ATOM 0 HG11 VAL A 41 76.337 6.413 -5.518 1.00 0.30 H new ATOM 0 HG12 VAL A 41 77.944 5.932 -6.112 1.00 0.30 H new ATOM 0 HG13 VAL A 41 76.530 4.905 -6.443 1.00 0.30 H new ATOM 0 HG21 VAL A 41 75.247 5.152 -3.692 1.00 0.22 H new ATOM 0 HG22 VAL A 41 75.446 3.634 -4.601 1.00 0.22 H new ATOM 0 HG23 VAL A 41 76.068 3.764 -2.938 1.00 0.22 H new ATOM 295 N ASN A 42 80.339 4.681 -4.383 1.00 0.30 N ATOM 296 CA ASN A 42 81.679 5.093 -4.794 1.00 0.35 C ATOM 297 C ASN A 42 82.499 3.903 -5.303 1.00 0.36 C ATOM 298 O ASN A 42 83.344 4.057 -6.186 1.00 0.41 O ATOM 299 CB ASN A 42 82.399 5.749 -3.612 1.00 0.36 C ATOM 300 CG ASN A 42 81.652 7.011 -3.189 1.00 0.37 C ATOM 301 OD1 ASN A 42 81.348 7.861 -4.025 1.00 0.41 O ATOM 302 ND2 ASN A 42 81.327 7.180 -1.937 1.00 0.33 N ATOM 0 H ASN A 42 80.106 4.894 -3.413 1.00 0.30 H new ATOM 0 HA ASN A 42 81.579 5.808 -5.611 1.00 0.35 H new ATOM 0 HB2 ASN A 42 82.456 5.052 -2.776 1.00 0.36 H new ATOM 0 HB3 ASN A 42 83.423 5.997 -3.890 1.00 0.36 H new ATOM 0 HD21 ASN A 42 80.820 8.017 -1.650 1.00 0.33 H new ATOM 0 HD22 ASN A 42 81.580 6.475 -1.245 1.00 0.33 H new ATOM 309 N ASN A 43 82.247 2.723 -4.745 1.00 0.33 N ATOM 310 CA ASN A 43 82.953 1.506 -5.146 1.00 0.35 C ATOM 311 C ASN A 43 82.362 0.838 -6.396 1.00 0.33 C ATOM 312 O ASN A 43 82.766 -0.280 -6.723 1.00 0.34 O ATOM 313 CB ASN A 43 82.945 0.508 -3.987 1.00 0.33 C ATOM 314 CG ASN A 43 83.746 1.054 -2.807 1.00 0.36 C ATOM 315 OD1 ASN A 43 84.590 1.935 -2.976 1.00 0.40 O ATOM 316 ND2 ASN A 43 83.531 0.576 -1.612 1.00 0.35 N ATOM 0 H ASN A 43 81.555 2.581 -4.009 1.00 0.33 H new ATOM 0 HA ASN A 43 83.970 1.804 -5.400 1.00 0.35 H new ATOM 0 HB2 ASN A 43 81.919 0.309 -3.677 1.00 0.33 H new ATOM 0 HB3 ASN A 43 83.369 -0.442 -4.314 1.00 0.33 H new ATOM 0 HD21 ASN A 43 84.062 0.932 -0.817 1.00 0.35 H new ATOM 0 HD22 ASN A 43 82.832 -0.154 -1.473 1.00 0.35 H new ATOM 323 N ASP A 44 81.404 1.492 -7.058 1.00 0.31 N ATOM 324 CA ASP A 44 80.829 1.010 -8.313 1.00 0.30 C ATOM 325 C ASP A 44 80.422 -0.463 -8.246 1.00 0.26 C ATOM 326 O ASP A 44 80.563 -1.200 -9.224 1.00 0.27 O ATOM 327 CB ASP A 44 81.839 1.223 -9.446 1.00 0.36 C ATOM 328 CG ASP A 44 81.187 0.950 -10.801 1.00 0.37 C ATOM 329 OD1 ASP A 44 79.994 1.175 -10.927 1.00 0.68 O ATOM 330 OD2 ASP A 44 81.895 0.520 -11.696 1.00 0.74 O ATOM 0 H ASP A 44 81.005 2.374 -6.736 1.00 0.31 H new ATOM 0 HA ASP A 44 79.920 1.582 -8.501 1.00 0.30 H new ATOM 0 HB2 ASP A 44 82.217 2.245 -9.417 1.00 0.36 H new ATOM 0 HB3 ASP A 44 82.695 0.562 -9.308 1.00 0.36 H new ATOM 335 N GLN A 45 79.902 -0.898 -7.100 1.00 0.23 N ATOM 336 CA GLN A 45 79.414 -2.278 -6.963 1.00 0.22 C ATOM 337 C GLN A 45 77.888 -2.380 -6.851 1.00 0.17 C ATOM 338 O GLN A 45 77.334 -3.470 -7.003 1.00 0.17 O ATOM 339 CB GLN A 45 80.102 -2.921 -5.755 1.00 0.26 C ATOM 340 CG GLN A 45 81.535 -3.279 -6.156 1.00 0.32 C ATOM 341 CD GLN A 45 82.373 -3.646 -4.941 1.00 0.62 C ATOM 342 OE1 GLN A 45 82.101 -4.626 -4.250 1.00 0.99 O ATOM 343 NE2 GLN A 45 83.398 -2.890 -4.660 1.00 0.66 N ATOM 0 H GLN A 45 79.806 -0.327 -6.260 1.00 0.23 H new ATOM 0 HA GLN A 45 79.668 -2.816 -7.876 1.00 0.22 H new ATOM 0 HB2 GLN A 45 80.104 -2.234 -4.909 1.00 0.26 H new ATOM 0 HB3 GLN A 45 79.561 -3.813 -5.440 1.00 0.26 H new ATOM 0 HG2 GLN A 45 81.521 -4.114 -6.857 1.00 0.32 H new ATOM 0 HG3 GLN A 45 81.991 -2.436 -6.674 1.00 0.32 H new ATOM 0 HE21 GLN A 45 83.610 -2.081 -5.243 1.00 0.66 H new ATOM 0 HE22 GLN A 45 83.988 -3.108 -3.857 1.00 0.66 H new ATOM 352 N VAL A 46 77.206 -1.262 -6.599 1.00 0.16 N ATOM 353 CA VAL A 46 75.744 -1.267 -6.565 1.00 0.14 C ATOM 354 C VAL A 46 75.195 -1.209 -7.988 1.00 0.14 C ATOM 355 O VAL A 46 75.699 -0.460 -8.825 1.00 0.16 O ATOM 356 CB VAL A 46 75.226 -0.076 -5.750 1.00 0.17 C ATOM 357 CG1 VAL A 46 73.700 -0.141 -5.648 1.00 0.19 C ATOM 358 CG2 VAL A 46 75.823 -0.117 -4.340 1.00 0.18 C ATOM 0 H VAL A 46 77.635 -0.354 -6.418 1.00 0.16 H new ATOM 0 HA VAL A 46 75.404 -2.187 -6.088 1.00 0.14 H new ATOM 0 HB VAL A 46 75.520 0.848 -6.248 1.00 0.17 H new ATOM 0 HG11 VAL A 46 73.338 0.708 -5.068 1.00 0.19 H new ATOM 0 HG12 VAL A 46 73.267 -0.109 -6.648 1.00 0.19 H new ATOM 0 HG13 VAL A 46 73.407 -1.068 -5.156 1.00 0.19 H new ATOM 0 HG21 VAL A 46 75.453 0.731 -3.763 1.00 0.18 H new ATOM 0 HG22 VAL A 46 75.532 -1.045 -3.848 1.00 0.18 H new ATOM 0 HG23 VAL A 46 76.910 -0.066 -4.403 1.00 0.18 H new ATOM 368 N ARG A 47 74.160 -2.001 -8.261 1.00 0.13 N ATOM 369 CA ARG A 47 73.598 -2.077 -9.606 1.00 0.15 C ATOM 370 C ARG A 47 72.274 -1.323 -9.695 1.00 0.15 C ATOM 371 O ARG A 47 72.064 -0.515 -10.601 1.00 0.17 O ATOM 372 CB ARG A 47 73.365 -3.546 -9.970 1.00 0.15 C ATOM 373 CG ARG A 47 72.915 -3.659 -11.427 1.00 0.17 C ATOM 374 CD ARG A 47 72.621 -5.124 -11.756 1.00 0.18 C ATOM 375 NE ARG A 47 72.298 -5.271 -13.178 1.00 0.21 N ATOM 376 CZ ARG A 47 72.273 -6.453 -13.814 1.00 1.11 C ATOM 377 NH1 ARG A 47 72.544 -7.581 -13.202 1.00 2.22 N ATOM 378 NH2 ARG A 47 71.971 -6.479 -15.082 1.00 1.07 N ATOM 0 H ARG A 47 73.697 -2.595 -7.573 1.00 0.13 H new ATOM 0 HA ARG A 47 74.302 -1.618 -10.300 1.00 0.15 H new ATOM 0 HB2 ARG A 47 74.281 -4.116 -9.819 1.00 0.15 H new ATOM 0 HB3 ARG A 47 72.609 -3.977 -9.313 1.00 0.15 H new ATOM 0 HG2 ARG A 47 72.025 -3.052 -11.592 1.00 0.17 H new ATOM 0 HG3 ARG A 47 73.691 -3.275 -12.090 1.00 0.17 H new ATOM 0 HD2 ARG A 47 73.485 -5.740 -11.507 1.00 0.18 H new ATOM 0 HD3 ARG A 47 71.789 -5.480 -11.148 1.00 0.18 H new ATOM 0 HE ARG A 47 72.081 -4.430 -13.713 1.00 0.21 H new ATOM 0 HH11 ARG A 47 72.784 -7.579 -12.211 1.00 2.22 H new ATOM 0 HH12 ARG A 47 72.515 -8.461 -13.718 1.00 2.22 H new ATOM 0 HH21 ARG A 47 71.759 -5.611 -15.574 1.00 1.07 H new ATOM 0 HH22 ARG A 47 71.947 -7.367 -15.582 1.00 1.07 H new ATOM 392 N GLU A 48 71.388 -1.590 -8.740 1.00 0.14 N ATOM 393 CA GLU A 48 70.042 -1.023 -8.773 1.00 0.14 C ATOM 394 C GLU A 48 69.636 -0.476 -7.408 1.00 0.13 C ATOM 395 O GLU A 48 69.936 -1.078 -6.377 1.00 0.18 O ATOM 396 CB GLU A 48 69.050 -2.107 -9.200 1.00 0.16 C ATOM 397 CG GLU A 48 67.655 -1.497 -9.378 1.00 0.17 C ATOM 398 CD GLU A 48 66.604 -2.557 -9.730 1.00 0.61 C ATOM 399 OE1 GLU A 48 66.939 -3.731 -9.802 1.00 1.08 O ATOM 400 OE2 GLU A 48 65.463 -2.173 -9.925 1.00 0.59 O ATOM 0 H GLU A 48 71.575 -2.192 -7.938 1.00 0.14 H new ATOM 0 HA GLU A 48 70.034 -0.199 -9.486 1.00 0.14 H new ATOM 0 HB2 GLU A 48 69.378 -2.565 -10.133 1.00 0.16 H new ATOM 0 HB3 GLU A 48 69.018 -2.898 -8.451 1.00 0.16 H new ATOM 0 HG2 GLU A 48 67.362 -0.988 -8.460 1.00 0.17 H new ATOM 0 HG3 GLU A 48 67.687 -0.743 -10.165 1.00 0.17 H new ATOM 407 N ALA A 49 68.925 0.649 -7.413 1.00 0.12 N ATOM 408 CA ALA A 49 68.399 1.222 -6.178 1.00 0.13 C ATOM 409 C ALA A 49 66.944 1.650 -6.358 1.00 0.11 C ATOM 410 O ALA A 49 66.628 2.529 -7.161 1.00 0.12 O ATOM 411 CB ALA A 49 69.242 2.429 -5.762 1.00 0.18 C ATOM 0 H ALA A 49 68.701 1.180 -8.255 1.00 0.12 H new ATOM 0 HA ALA A 49 68.445 0.461 -5.399 1.00 0.13 H new ATOM 0 HB1 ALA A 49 68.843 2.851 -4.840 1.00 0.18 H new ATOM 0 HB2 ALA A 49 70.273 2.114 -5.601 1.00 0.18 H new ATOM 0 HB3 ALA A 49 69.211 3.183 -6.549 1.00 0.18 H new ATOM 417 N ARG A 50 66.056 0.993 -5.620 1.00 0.12 N ATOM 418 CA ARG A 50 64.646 1.368 -5.605 1.00 0.13 C ATOM 419 C ARG A 50 64.374 2.337 -4.460 1.00 0.16 C ATOM 420 O ARG A 50 64.821 2.113 -3.337 1.00 0.21 O ATOM 421 CB ARG A 50 63.784 0.118 -5.419 1.00 0.16 C ATOM 422 CG ARG A 50 63.922 -0.794 -6.639 1.00 0.16 C ATOM 423 CD ARG A 50 62.982 -1.991 -6.490 1.00 0.22 C ATOM 424 NE ARG A 50 63.241 -2.974 -7.546 1.00 1.33 N ATOM 425 CZ ARG A 50 62.347 -3.897 -7.933 1.00 2.05 C ATOM 426 NH1 ARG A 50 61.159 -3.993 -7.387 1.00 2.44 N ATOM 427 NH2 ARG A 50 62.672 -4.730 -8.884 1.00 2.82 N ATOM 0 H ARG A 50 66.287 0.198 -5.024 1.00 0.12 H new ATOM 0 HA ARG A 50 64.400 1.849 -6.551 1.00 0.13 H new ATOM 0 HB2 ARG A 50 64.090 -0.415 -4.519 1.00 0.16 H new ATOM 0 HB3 ARG A 50 62.741 0.402 -5.282 1.00 0.16 H new ATOM 0 HG2 ARG A 50 63.683 -0.242 -7.548 1.00 0.16 H new ATOM 0 HG3 ARG A 50 64.952 -1.137 -6.735 1.00 0.16 H new ATOM 0 HD2 ARG A 50 63.121 -2.452 -5.512 1.00 0.22 H new ATOM 0 HD3 ARG A 50 61.946 -1.657 -6.540 1.00 0.22 H new ATOM 0 HE ARG A 50 64.149 -2.956 -8.011 1.00 1.33 H new ATOM 0 HH11 ARG A 50 60.887 -3.353 -6.641 1.00 2.44 H new ATOM 0 HH12 ARG A 50 60.506 -4.708 -7.708 1.00 2.44 H new ATOM 0 HH21 ARG A 50 63.592 -4.673 -9.320 1.00 2.82 H new ATOM 0 HH22 ARG A 50 62.006 -5.438 -9.191 1.00 2.82 H new ATOM 441 N ILE A 51 63.588 3.376 -4.728 1.00 0.16 N ATOM 442 CA ILE A 51 63.260 4.371 -3.709 1.00 0.18 C ATOM 443 C ILE A 51 61.777 4.298 -3.342 1.00 0.13 C ATOM 444 O ILE A 51 60.908 4.397 -4.207 1.00 0.19 O ATOM 445 CB ILE A 51 63.603 5.770 -4.244 1.00 0.30 C ATOM 446 CG1 ILE A 51 65.094 5.833 -4.591 1.00 0.41 C ATOM 447 CG2 ILE A 51 63.287 6.842 -3.193 1.00 0.34 C ATOM 448 CD1 ILE A 51 65.393 7.127 -5.350 1.00 0.56 C ATOM 0 H ILE A 51 63.167 3.552 -5.640 1.00 0.16 H new ATOM 0 HA ILE A 51 63.842 4.168 -2.810 1.00 0.18 H new ATOM 0 HB ILE A 51 63.003 5.958 -5.134 1.00 0.30 H new ATOM 0 HG12 ILE A 51 65.691 5.788 -3.680 1.00 0.41 H new ATOM 0 HG13 ILE A 51 65.373 4.972 -5.198 1.00 0.41 H new ATOM 0 HG21 ILE A 51 63.537 7.826 -3.590 1.00 0.34 H new ATOM 0 HG22 ILE A 51 62.226 6.809 -2.947 1.00 0.34 H new ATOM 0 HG23 ILE A 51 63.874 6.654 -2.294 1.00 0.34 H new ATOM 0 HD11 ILE A 51 66.454 7.168 -5.595 1.00 0.56 H new ATOM 0 HD12 ILE A 51 64.807 7.154 -6.269 1.00 0.56 H new ATOM 0 HD13 ILE A 51 65.131 7.983 -4.728 1.00 0.56 H new ATOM 460 N ASN A 52 61.508 4.172 -2.047 1.00 0.17 N ATOM 461 CA ASN A 52 60.143 4.189 -1.539 1.00 0.18 C ATOM 462 C ASN A 52 60.100 4.947 -0.216 1.00 0.16 C ATOM 463 O ASN A 52 60.424 4.397 0.837 1.00 0.16 O ATOM 464 CB ASN A 52 59.644 2.756 -1.328 1.00 0.25 C ATOM 465 CG ASN A 52 58.142 2.750 -1.060 1.00 0.34 C ATOM 466 OD1 ASN A 52 57.438 3.694 -1.420 1.00 0.88 O ATOM 467 ND2 ASN A 52 57.605 1.734 -0.442 1.00 0.76 N ATOM 0 H ASN A 52 62.222 4.056 -1.328 1.00 0.17 H new ATOM 0 HA ASN A 52 59.499 4.686 -2.264 1.00 0.18 H new ATOM 0 HB2 ASN A 52 59.865 2.154 -2.209 1.00 0.25 H new ATOM 0 HB3 ASN A 52 60.171 2.300 -0.490 1.00 0.25 H new ATOM 0 HD21 ASN A 52 56.602 1.722 -0.257 1.00 0.76 H new ATOM 0 HD22 ASN A 52 58.188 0.952 -0.144 1.00 0.76 H new ATOM 474 N GLY A 53 59.728 6.222 -0.276 1.00 0.17 N ATOM 475 CA GLY A 53 59.692 7.048 0.925 1.00 0.19 C ATOM 476 C GLY A 53 61.085 7.168 1.533 1.00 0.19 C ATOM 477 O GLY A 53 62.053 7.470 0.836 1.00 0.21 O ATOM 0 H GLY A 53 59.450 6.701 -1.133 1.00 0.17 H new ATOM 0 HA2 GLY A 53 59.309 8.039 0.681 1.00 0.19 H new ATOM 0 HA3 GLY A 53 59.008 6.612 1.653 1.00 0.19 H new ATOM 481 N ARG A 54 61.180 6.929 2.838 1.00 0.19 N ATOM 482 CA ARG A 54 62.468 6.988 3.531 1.00 0.20 C ATOM 483 C ARG A 54 63.307 5.716 3.328 1.00 0.20 C ATOM 484 O ARG A 54 64.498 5.709 3.643 1.00 0.21 O ATOM 485 CB ARG A 54 62.245 7.205 5.029 1.00 0.22 C ATOM 486 CG ARG A 54 63.533 7.726 5.673 1.00 0.24 C ATOM 487 CD ARG A 54 63.316 7.937 7.172 1.00 0.27 C ATOM 488 NE ARG A 54 63.191 6.643 7.848 1.00 0.25 N ATOM 489 CZ ARG A 54 62.018 6.042 8.099 1.00 0.38 C ATOM 490 NH1 ARG A 54 60.872 6.548 7.711 1.00 0.62 N ATOM 491 NH2 ARG A 54 62.018 4.903 8.735 1.00 0.41 N ATOM 0 H ARG A 54 60.388 6.694 3.436 1.00 0.19 H new ATOM 0 HA ARG A 54 63.020 7.824 3.101 1.00 0.20 H new ATOM 0 HB2 ARG A 54 61.435 7.917 5.186 1.00 0.22 H new ATOM 0 HB3 ARG A 54 61.944 6.270 5.501 1.00 0.22 H new ATOM 0 HG2 ARG A 54 64.344 7.016 5.510 1.00 0.24 H new ATOM 0 HG3 ARG A 54 63.831 8.664 5.204 1.00 0.24 H new ATOM 0 HD2 ARG A 54 64.151 8.497 7.593 1.00 0.27 H new ATOM 0 HD3 ARG A 54 62.417 8.531 7.338 1.00 0.27 H new ATOM 0 HE ARG A 54 64.045 6.172 8.145 1.00 0.25 H new ATOM 0 HH11 ARG A 54 60.851 7.430 7.199 1.00 0.62 H new ATOM 0 HH12 ARG A 54 60.002 6.060 7.922 1.00 0.62 H new ATOM 0 HH21 ARG A 54 62.900 4.485 9.032 1.00 0.41 H new ATOM 0 HH22 ARG A 54 61.136 4.431 8.935 1.00 0.41 H new ATOM 505 N GLU A 55 62.703 4.638 2.822 1.00 0.21 N ATOM 506 CA GLU A 55 63.407 3.366 2.699 1.00 0.23 C ATOM 507 C GLU A 55 63.913 3.171 1.274 1.00 0.21 C ATOM 508 O GLU A 55 63.221 3.503 0.313 1.00 0.23 O ATOM 509 CB GLU A 55 62.460 2.215 3.048 1.00 0.25 C ATOM 510 CG GLU A 55 61.909 2.399 4.465 1.00 0.93 C ATOM 511 CD GLU A 55 63.025 2.377 5.512 1.00 1.83 C ATOM 512 OE1 GLU A 55 64.113 1.910 5.209 1.00 2.29 O ATOM 513 OE2 GLU A 55 62.769 2.833 6.613 1.00 2.44 O ATOM 0 H GLU A 55 61.737 4.623 2.495 1.00 0.21 H new ATOM 0 HA GLU A 55 64.254 3.375 3.385 1.00 0.23 H new ATOM 0 HB2 GLU A 55 61.639 2.179 2.332 1.00 0.25 H new ATOM 0 HB3 GLU A 55 62.988 1.264 2.975 1.00 0.25 H new ATOM 0 HG2 GLU A 55 61.371 3.345 4.526 1.00 0.93 H new ATOM 0 HG3 GLU A 55 61.191 1.609 4.682 1.00 0.93 H new ATOM 520 N ILE A 56 65.123 2.642 1.138 1.00 0.18 N ATOM 521 CA ILE A 56 65.657 2.293 -0.178 1.00 0.17 C ATOM 522 C ILE A 56 66.003 0.807 -0.204 1.00 0.15 C ATOM 523 O ILE A 56 66.677 0.309 0.695 1.00 0.13 O ATOM 524 CB ILE A 56 66.912 3.120 -0.482 1.00 0.18 C ATOM 525 CG1 ILE A 56 66.580 4.613 -0.395 1.00 0.20 C ATOM 526 CG2 ILE A 56 67.414 2.805 -1.895 1.00 0.18 C ATOM 527 CD1 ILE A 56 67.871 5.435 -0.431 1.00 0.22 C ATOM 0 H ILE A 56 65.752 2.445 1.916 1.00 0.18 H new ATOM 0 HA ILE A 56 64.904 2.510 -0.936 1.00 0.17 H new ATOM 0 HB ILE A 56 67.684 2.869 0.246 1.00 0.18 H new ATOM 0 HG12 ILE A 56 65.932 4.900 -1.224 1.00 0.20 H new ATOM 0 HG13 ILE A 56 66.032 4.820 0.524 1.00 0.20 H new ATOM 0 HG21 ILE A 56 68.306 3.396 -2.104 1.00 0.18 H new ATOM 0 HG22 ILE A 56 67.656 1.745 -1.967 1.00 0.18 H new ATOM 0 HG23 ILE A 56 66.638 3.050 -2.620 1.00 0.18 H new ATOM 0 HD11 ILE A 56 67.629 6.496 -0.369 1.00 0.22 H new ATOM 0 HD12 ILE A 56 68.503 5.157 0.413 1.00 0.22 H new ATOM 0 HD13 ILE A 56 68.402 5.238 -1.362 1.00 0.22 H new ATOM 539 N ASN A 57 65.547 0.103 -1.236 1.00 0.16 N ATOM 540 CA ASN A 57 65.900 -1.305 -1.400 1.00 0.16 C ATOM 541 C ASN A 57 66.963 -1.420 -2.485 1.00 0.15 C ATOM 542 O ASN A 57 66.801 -0.871 -3.571 1.00 0.17 O ATOM 543 CB ASN A 57 64.665 -2.120 -1.792 1.00 0.19 C ATOM 544 CG ASN A 57 63.595 -1.998 -0.712 1.00 0.24 C ATOM 545 OD1 ASN A 57 62.426 -1.763 -1.018 1.00 1.23 O ATOM 546 ND2 ASN A 57 63.928 -2.146 0.541 1.00 0.96 N ATOM 0 H ASN A 57 64.939 0.478 -1.964 1.00 0.16 H new ATOM 0 HA ASN A 57 66.286 -1.696 -0.459 1.00 0.16 H new ATOM 0 HB2 ASN A 57 64.273 -1.766 -2.745 1.00 0.19 H new ATOM 0 HB3 ASN A 57 64.938 -3.166 -1.928 1.00 0.19 H new ATOM 0 HD21 ASN A 57 63.219 -2.067 1.270 1.00 0.96 H new ATOM 0 HD22 ASN A 57 64.897 -2.341 0.791 1.00 0.96 H new ATOM 553 N VAL A 58 68.044 -2.136 -2.202 1.00 0.14 N ATOM 554 CA VAL A 58 69.211 -2.115 -3.085 1.00 0.13 C ATOM 555 C VAL A 58 69.625 -3.529 -3.483 1.00 0.11 C ATOM 556 O VAL A 58 69.605 -4.448 -2.665 1.00 0.10 O ATOM 557 CB VAL A 58 70.386 -1.422 -2.381 1.00 0.14 C ATOM 558 CG1 VAL A 58 71.565 -1.283 -3.351 1.00 0.15 C ATOM 559 CG2 VAL A 58 69.977 -0.028 -1.889 1.00 0.16 C ATOM 0 H VAL A 58 68.141 -2.732 -1.380 1.00 0.14 H new ATOM 0 HA VAL A 58 68.942 -1.564 -3.986 1.00 0.13 H new ATOM 0 HB VAL A 58 70.678 -2.031 -1.525 1.00 0.14 H new ATOM 0 HG11 VAL A 58 72.396 -0.790 -2.846 1.00 0.15 H new ATOM 0 HG12 VAL A 58 71.879 -2.272 -3.686 1.00 0.15 H new ATOM 0 HG13 VAL A 58 71.260 -0.688 -4.212 1.00 0.15 H new ATOM 0 HG21 VAL A 58 70.824 0.446 -1.393 1.00 0.16 H new ATOM 0 HG22 VAL A 58 69.667 0.581 -2.738 1.00 0.16 H new ATOM 0 HG23 VAL A 58 69.149 -0.119 -1.186 1.00 0.16 H new ATOM 569 N THR A 59 70.018 -3.680 -4.745 1.00 0.12 N ATOM 570 CA THR A 59 70.550 -4.947 -5.238 1.00 0.12 C ATOM 571 C THR A 59 71.969 -4.746 -5.770 1.00 0.14 C ATOM 572 O THR A 59 72.229 -3.826 -6.546 1.00 0.15 O ATOM 573 CB THR A 59 69.652 -5.486 -6.356 1.00 0.15 C ATOM 574 OG1 THR A 59 68.321 -5.598 -5.875 1.00 0.15 O ATOM 575 CG2 THR A 59 70.149 -6.860 -6.812 1.00 0.17 C ATOM 0 H THR A 59 69.978 -2.940 -5.446 1.00 0.12 H new ATOM 0 HA THR A 59 70.575 -5.665 -4.418 1.00 0.12 H new ATOM 0 HB THR A 59 69.681 -4.800 -7.202 1.00 0.15 H new ATOM 0 HG1 THR A 59 67.743 -5.941 -6.588 1.00 0.15 H new ATOM 0 HG21 THR A 59 69.504 -7.235 -7.607 1.00 0.17 H new ATOM 0 HG22 THR A 59 71.170 -6.773 -7.184 1.00 0.17 H new ATOM 0 HG23 THR A 59 70.127 -7.552 -5.970 1.00 0.17 H new ATOM 583 N LYS A 60 72.886 -5.603 -5.334 1.00 0.15 N ATOM 584 CA LYS A 60 74.262 -5.557 -5.816 1.00 0.20 C ATOM 585 C LYS A 60 74.407 -6.336 -7.117 1.00 0.24 C ATOM 586 O LYS A 60 73.593 -7.205 -7.423 1.00 0.24 O ATOM 587 CB LYS A 60 75.203 -6.176 -4.779 1.00 0.21 C ATOM 588 CG LYS A 60 75.221 -5.327 -3.508 1.00 0.87 C ATOM 589 CD LYS A 60 76.250 -5.910 -2.537 1.00 0.89 C ATOM 590 CE LYS A 60 76.210 -5.139 -1.219 1.00 1.70 C ATOM 591 NZ LYS A 60 76.812 -3.791 -1.418 1.00 1.91 N ATOM 0 H LYS A 60 72.702 -6.336 -4.649 1.00 0.15 H new ATOM 0 HA LYS A 60 74.520 -4.512 -5.986 1.00 0.20 H new ATOM 0 HB2 LYS A 60 74.879 -7.190 -4.543 1.00 0.21 H new ATOM 0 HB3 LYS A 60 76.210 -6.250 -5.190 1.00 0.21 H new ATOM 0 HG2 LYS A 60 75.472 -4.294 -3.748 1.00 0.87 H new ATOM 0 HG3 LYS A 60 74.233 -5.316 -3.048 1.00 0.87 H new ATOM 0 HD2 LYS A 60 76.039 -6.965 -2.359 1.00 0.89 H new ATOM 0 HD3 LYS A 60 77.248 -5.853 -2.972 1.00 0.89 H new ATOM 0 HE2 LYS A 60 75.181 -5.043 -0.872 1.00 1.70 H new ATOM 0 HE3 LYS A 60 76.756 -5.684 -0.449 1.00 1.70 H new ATOM 0 HZ1 LYS A 60 77.724 -3.741 -0.920 1.00 1.91 H new ATOM 0 HZ2 LYS A 60 76.963 -3.625 -2.433 1.00 1.91 H new ATOM 0 HZ3 LYS A 60 76.171 -3.065 -1.040 1.00 1.91 H new ATOM 605 N LYS A 61 75.476 -6.057 -7.858 1.00 0.31 N ATOM 606 CA LYS A 61 75.762 -6.821 -9.073 1.00 0.36 C ATOM 607 C LYS A 61 75.816 -8.327 -8.792 1.00 0.33 C ATOM 608 O LYS A 61 75.483 -9.135 -9.659 1.00 0.35 O ATOM 609 CB LYS A 61 77.097 -6.380 -9.677 1.00 0.46 C ATOM 610 CG LYS A 61 77.039 -4.893 -10.037 1.00 1.13 C ATOM 611 CD LYS A 61 78.262 -4.518 -10.881 1.00 1.08 C ATOM 612 CE LYS A 61 79.547 -4.698 -10.065 1.00 2.17 C ATOM 613 NZ LYS A 61 80.567 -3.715 -10.527 1.00 2.43 N ATOM 0 H LYS A 61 76.149 -5.321 -7.645 1.00 0.31 H new ATOM 0 HA LYS A 61 74.953 -6.625 -9.776 1.00 0.36 H new ATOM 0 HB2 LYS A 61 77.905 -6.560 -8.967 1.00 0.46 H new ATOM 0 HB3 LYS A 61 77.317 -6.970 -10.567 1.00 0.46 H new ATOM 0 HG2 LYS A 61 76.124 -4.678 -10.589 1.00 1.13 H new ATOM 0 HG3 LYS A 61 77.013 -4.290 -9.129 1.00 1.13 H new ATOM 0 HD2 LYS A 61 78.300 -5.141 -11.775 1.00 1.08 H new ATOM 0 HD3 LYS A 61 78.178 -3.484 -11.216 1.00 1.08 H new ATOM 0 HE2 LYS A 61 79.341 -4.554 -9.004 1.00 2.17 H new ATOM 0 HE3 LYS A 61 79.926 -5.714 -10.181 1.00 2.17 H new ATOM 0 HZ1 LYS A 61 81.518 -4.113 -10.392 1.00 2.43 H new ATOM 0 HZ2 LYS A 61 80.418 -3.508 -11.535 1.00 2.43 H new ATOM 0 HZ3 LYS A 61 80.478 -2.837 -9.976 1.00 2.43 H new ATOM 627 N ASP A 62 76.235 -8.703 -7.584 1.00 0.29 N ATOM 628 CA ASP A 62 76.396 -10.117 -7.237 1.00 0.30 C ATOM 629 C ASP A 62 75.090 -10.773 -6.769 1.00 0.28 C ATOM 630 O ASP A 62 75.123 -11.844 -6.164 1.00 0.30 O ATOM 631 CB ASP A 62 77.453 -10.249 -6.138 1.00 0.32 C ATOM 632 CG ASP A 62 77.983 -11.678 -6.085 1.00 0.40 C ATOM 633 OD1 ASP A 62 78.951 -11.955 -6.774 1.00 1.11 O ATOM 634 OD2 ASP A 62 77.415 -12.476 -5.357 1.00 0.81 O ATOM 0 H ASP A 62 76.468 -8.054 -6.833 1.00 0.29 H new ATOM 0 HA ASP A 62 76.707 -10.637 -8.143 1.00 0.30 H new ATOM 0 HB2 ASP A 62 78.273 -9.556 -6.327 1.00 0.32 H new ATOM 0 HB3 ASP A 62 77.022 -9.977 -5.174 1.00 0.32 H new ATOM 639 N SER A 63 73.941 -10.147 -7.042 1.00 0.26 N ATOM 640 CA SER A 63 72.633 -10.710 -6.683 1.00 0.28 C ATOM 641 C SER A 63 72.342 -10.665 -5.177 1.00 0.24 C ATOM 642 O SER A 63 71.244 -11.034 -4.760 1.00 0.26 O ATOM 643 CB SER A 63 72.501 -12.155 -7.178 1.00 0.36 C ATOM 644 OG SER A 63 71.128 -12.520 -7.190 1.00 1.09 O ATOM 0 H SER A 63 73.889 -9.244 -7.514 1.00 0.26 H new ATOM 0 HA SER A 63 71.897 -10.076 -7.178 1.00 0.28 H new ATOM 0 HB2 SER A 63 72.924 -12.250 -8.178 1.00 0.36 H new ATOM 0 HB3 SER A 63 73.063 -12.827 -6.530 1.00 0.36 H new ATOM 0 HG SER A 63 70.657 -12.044 -6.475 1.00 1.09 H new ATOM 650 N ASN A 64 73.300 -10.223 -4.358 1.00 0.20 N ATOM 651 CA ASN A 64 73.059 -10.084 -2.924 1.00 0.18 C ATOM 652 C ASN A 64 72.125 -8.906 -2.671 1.00 0.15 C ATOM 653 O ASN A 64 72.281 -7.849 -3.279 1.00 0.14 O ATOM 654 CB ASN A 64 74.383 -9.858 -2.190 1.00 0.19 C ATOM 655 CG ASN A 64 75.292 -11.074 -2.345 1.00 0.24 C ATOM 656 OD1 ASN A 64 74.823 -12.176 -2.629 1.00 0.85 O ATOM 657 ND2 ASN A 64 76.579 -10.937 -2.172 1.00 0.87 N ATOM 0 H ASN A 64 74.238 -9.959 -4.660 1.00 0.20 H new ATOM 0 HA ASN A 64 72.597 -10.998 -2.552 1.00 0.18 H new ATOM 0 HB2 ASN A 64 74.879 -8.972 -2.587 1.00 0.19 H new ATOM 0 HB3 ASN A 64 74.193 -9.671 -1.133 1.00 0.19 H new ATOM 0 HD21 ASN A 64 77.196 -11.743 -2.272 1.00 0.87 H new ATOM 0 HD22 ASN A 64 76.968 -10.024 -1.937 1.00 0.87 H new ATOM 664 N ARG A 65 71.152 -9.087 -1.782 1.00 0.15 N ATOM 665 CA ARG A 65 70.163 -8.040 -1.524 1.00 0.14 C ATOM 666 C ARG A 65 70.307 -7.464 -0.119 1.00 0.12 C ATOM 667 O ARG A 65 70.634 -8.169 0.839 1.00 0.14 O ATOM 668 CB ARG A 65 68.755 -8.616 -1.683 1.00 0.18 C ATOM 669 CG ARG A 65 68.551 -9.083 -3.126 1.00 0.21 C ATOM 670 CD ARG A 65 67.110 -9.565 -3.307 1.00 0.51 C ATOM 671 NE ARG A 65 66.949 -10.202 -4.617 1.00 1.47 N ATOM 672 CZ ARG A 65 65.790 -10.724 -5.049 1.00 2.00 C ATOM 673 NH1 ARG A 65 64.699 -10.703 -4.321 1.00 2.52 N ATOM 674 NH2 ARG A 65 65.747 -11.270 -6.233 1.00 2.51 N ATOM 0 H ARG A 65 71.026 -9.937 -1.233 1.00 0.15 H new ATOM 0 HA ARG A 65 70.332 -7.238 -2.243 1.00 0.14 H new ATOM 0 HB2 ARG A 65 68.613 -9.451 -0.997 1.00 0.18 H new ATOM 0 HB3 ARG A 65 68.011 -7.862 -1.426 1.00 0.18 H new ATOM 0 HG2 ARG A 65 68.762 -8.267 -3.817 1.00 0.21 H new ATOM 0 HG3 ARG A 65 69.247 -9.888 -3.361 1.00 0.21 H new ATOM 0 HD2 ARG A 65 66.853 -10.271 -2.517 1.00 0.51 H new ATOM 0 HD3 ARG A 65 66.423 -8.723 -3.217 1.00 0.51 H new ATOM 0 HE ARG A 65 67.760 -10.251 -5.233 1.00 1.47 H new ATOM 0 HH11 ARG A 65 64.713 -10.280 -3.393 1.00 2.52 H new ATOM 0 HH12 ARG A 65 63.836 -11.110 -4.683 1.00 2.52 H new ATOM 0 HH21 ARG A 65 66.585 -11.295 -6.814 1.00 2.51 H new ATOM 0 HH22 ARG A 65 64.875 -11.672 -6.578 1.00 2.51 H new ATOM 688 N TYR A 66 70.037 -6.168 0.002 1.00 0.10 N ATOM 689 CA TYR A 66 70.051 -5.517 1.305 1.00 0.10 C ATOM 690 C TYR A 66 69.109 -4.317 1.326 1.00 0.09 C ATOM 691 O TYR A 66 68.680 -3.829 0.282 1.00 0.10 O ATOM 692 CB TYR A 66 71.477 -5.092 1.674 1.00 0.10 C ATOM 693 CG TYR A 66 72.022 -3.921 0.886 1.00 0.09 C ATOM 694 CD1 TYR A 66 71.767 -2.612 1.313 1.00 0.09 C ATOM 695 CD2 TYR A 66 72.807 -4.146 -0.250 1.00 0.12 C ATOM 696 CE1 TYR A 66 72.298 -1.528 0.602 1.00 0.12 C ATOM 697 CE2 TYR A 66 73.334 -3.063 -0.963 1.00 0.15 C ATOM 698 CZ TYR A 66 73.082 -1.754 -0.535 1.00 0.15 C ATOM 699 OH TYR A 66 73.608 -0.688 -1.232 1.00 0.19 O ATOM 0 H TYR A 66 69.808 -5.554 -0.779 1.00 0.10 H new ATOM 0 HA TYR A 66 69.699 -6.233 2.048 1.00 0.10 H new ATOM 0 HB2 TYR A 66 71.501 -4.839 2.734 1.00 0.10 H new ATOM 0 HB3 TYR A 66 72.141 -5.945 1.534 1.00 0.10 H new ATOM 0 HD1 TYR A 66 71.161 -2.438 2.190 1.00 0.09 H new ATOM 0 HD2 TYR A 66 73.006 -5.156 -0.577 1.00 0.12 H new ATOM 0 HE1 TYR A 66 72.102 -0.518 0.931 1.00 0.12 H new ATOM 0 HE2 TYR A 66 73.935 -3.237 -1.843 1.00 0.15 H new ATOM 0 HH TYR A 66 72.914 -0.009 -1.364 1.00 0.19 H new ATOM 709 N THR A 67 68.790 -3.849 2.528 1.00 0.09 N ATOM 710 CA THR A 67 67.910 -2.696 2.697 1.00 0.10 C ATOM 711 C THR A 67 68.610 -1.626 3.528 1.00 0.09 C ATOM 712 O THR A 67 69.257 -1.928 4.530 1.00 0.10 O ATOM 713 CB THR A 67 66.617 -3.124 3.394 1.00 0.12 C ATOM 714 OG1 THR A 67 66.024 -4.192 2.670 1.00 0.14 O ATOM 715 CG2 THR A 67 65.647 -1.943 3.449 1.00 0.14 C ATOM 0 H THR A 67 69.128 -4.251 3.402 1.00 0.09 H new ATOM 0 HA THR A 67 67.670 -2.288 1.715 1.00 0.10 H new ATOM 0 HB THR A 67 66.843 -3.451 4.409 1.00 0.12 H new ATOM 0 HG1 THR A 67 65.196 -4.469 3.115 1.00 0.14 H new ATOM 0 HG21 THR A 67 64.727 -2.251 3.946 1.00 0.14 H new ATOM 0 HG22 THR A 67 66.103 -1.123 4.004 1.00 0.14 H new ATOM 0 HG23 THR A 67 65.419 -1.612 2.436 1.00 0.14 H new ATOM 723 N THR A 68 68.477 -0.371 3.110 1.00 0.09 N ATOM 724 CA THR A 68 69.120 0.734 3.821 1.00 0.09 C ATOM 725 C THR A 68 68.103 1.810 4.188 1.00 0.11 C ATOM 726 O THR A 68 67.160 2.068 3.442 1.00 0.14 O ATOM 727 CB THR A 68 70.232 1.333 2.953 1.00 0.10 C ATOM 728 OG1 THR A 68 70.876 2.378 3.667 1.00 0.11 O ATOM 729 CG2 THR A 68 69.649 1.881 1.648 1.00 0.12 C ATOM 0 H THR A 68 67.936 -0.093 2.291 1.00 0.09 H new ATOM 0 HA THR A 68 69.553 0.347 4.743 1.00 0.09 H new ATOM 0 HB THR A 68 70.956 0.554 2.713 1.00 0.10 H new ATOM 0 HG1 THR A 68 71.213 2.032 4.520 1.00 0.11 H new ATOM 0 HG21 THR A 68 70.450 2.304 1.041 1.00 0.12 H new ATOM 0 HG22 THR A 68 69.165 1.074 1.099 1.00 0.12 H new ATOM 0 HG23 THR A 68 68.917 2.656 1.874 1.00 0.12 H new ATOM 737 N TYR A 69 68.307 2.435 5.342 1.00 0.09 N ATOM 738 CA TYR A 69 67.416 3.496 5.798 1.00 0.10 C ATOM 739 C TYR A 69 68.081 4.856 5.612 1.00 0.10 C ATOM 740 O TYR A 69 69.279 5.000 5.857 1.00 0.09 O ATOM 741 CB TYR A 69 67.098 3.294 7.281 1.00 0.12 C ATOM 742 CG TYR A 69 66.481 1.950 7.590 1.00 0.16 C ATOM 743 CD1 TYR A 69 67.276 0.798 7.596 1.00 0.26 C ATOM 744 CD2 TYR A 69 65.114 1.858 7.878 1.00 0.16 C ATOM 745 CE1 TYR A 69 66.705 -0.446 7.888 1.00 0.30 C ATOM 746 CE2 TYR A 69 64.542 0.614 8.169 1.00 0.20 C ATOM 747 CZ TYR A 69 65.337 -0.539 8.174 1.00 0.24 C ATOM 748 OH TYR A 69 64.774 -1.764 8.461 1.00 0.29 O ATOM 0 H TYR A 69 69.078 2.227 5.977 1.00 0.09 H new ATOM 0 HA TYR A 69 66.497 3.461 5.213 1.00 0.10 H new ATOM 0 HB2 TYR A 69 68.015 3.405 7.859 1.00 0.12 H new ATOM 0 HB3 TYR A 69 66.418 4.080 7.609 1.00 0.12 H new ATOM 0 HD1 TYR A 69 68.331 0.869 7.375 1.00 0.26 H new ATOM 0 HD2 TYR A 69 64.501 2.747 7.876 1.00 0.16 H new ATOM 0 HE1 TYR A 69 67.319 -1.334 7.893 1.00 0.30 H new ATOM 0 HE2 TYR A 69 63.487 0.543 8.390 1.00 0.20 H new ATOM 0 HH TYR A 69 63.817 -1.651 8.637 1.00 0.29 H new ATOM 758 N ILE A 70 67.310 5.851 5.178 1.00 0.12 N ATOM 759 CA ILE A 70 67.854 7.200 5.016 1.00 0.13 C ATOM 760 C ILE A 70 67.516 8.046 6.252 1.00 0.13 C ATOM 761 O ILE A 70 66.330 8.295 6.486 1.00 0.16 O ATOM 762 CB ILE A 70 67.256 7.906 3.789 1.00 0.17 C ATOM 763 CG1 ILE A 70 67.261 7.001 2.550 1.00 0.18 C ATOM 764 CG2 ILE A 70 68.096 9.146 3.482 1.00 0.19 C ATOM 765 CD1 ILE A 70 66.444 7.663 1.437 1.00 0.34 C ATOM 0 H ILE A 70 66.324 5.754 4.936 1.00 0.12 H new ATOM 0 HA ILE A 70 68.932 7.103 4.887 1.00 0.13 H new ATOM 0 HB ILE A 70 66.223 8.167 4.019 1.00 0.17 H new ATOM 0 HG12 ILE A 70 68.284 6.831 2.214 1.00 0.18 H new ATOM 0 HG13 ILE A 70 66.840 6.026 2.796 1.00 0.18 H new ATOM 0 HG21 ILE A 70 67.684 9.659 2.613 1.00 0.19 H new ATOM 0 HG22 ILE A 70 68.081 9.818 4.340 1.00 0.19 H new ATOM 0 HG23 ILE A 70 69.123 8.847 3.274 1.00 0.19 H new ATOM 0 HD11 ILE A 70 66.445 7.023 0.555 1.00 0.34 H new ATOM 0 HD12 ILE A 70 65.419 7.811 1.777 1.00 0.34 H new ATOM 0 HD13 ILE A 70 66.886 8.627 1.186 1.00 0.34 H new ATOM 777 N PRO A 71 68.473 8.492 7.045 1.00 0.13 N ATOM 778 CA PRO A 71 68.155 9.328 8.247 1.00 0.14 C ATOM 779 C PRO A 71 67.343 10.572 7.886 1.00 0.14 C ATOM 780 O PRO A 71 66.401 10.935 8.590 1.00 0.14 O ATOM 781 CB PRO A 71 69.521 9.701 8.846 1.00 0.16 C ATOM 782 CG PRO A 71 70.539 9.349 7.815 1.00 0.18 C ATOM 783 CD PRO A 71 69.926 8.251 6.952 1.00 0.16 C ATOM 0 HA PRO A 71 67.532 8.783 8.956 1.00 0.14 H new ATOM 0 HB2 PRO A 71 69.563 10.763 9.087 1.00 0.16 H new ATOM 0 HB3 PRO A 71 69.701 9.156 9.773 1.00 0.16 H new ATOM 0 HG2 PRO A 71 70.795 10.219 7.210 1.00 0.18 H new ATOM 0 HG3 PRO A 71 71.461 9.004 8.283 1.00 0.18 H new ATOM 0 HD2 PRO A 71 70.275 8.312 5.921 1.00 0.16 H new ATOM 0 HD3 PRO A 71 70.190 7.260 7.320 1.00 0.16 H new ATOM 791 N VAL A 72 67.713 11.221 6.785 1.00 0.16 N ATOM 792 CA VAL A 72 66.972 12.375 6.292 1.00 0.19 C ATOM 793 C VAL A 72 66.912 12.333 4.765 1.00 0.21 C ATOM 794 O VAL A 72 67.861 11.892 4.119 1.00 0.30 O ATOM 795 CB VAL A 72 67.636 13.671 6.779 1.00 0.20 C ATOM 796 CG1 VAL A 72 69.063 13.769 6.232 1.00 1.34 C ATOM 797 CG2 VAL A 72 66.824 14.879 6.304 1.00 1.40 C ATOM 0 H VAL A 72 68.522 10.966 6.218 1.00 0.16 H new ATOM 0 HA VAL A 72 65.954 12.347 6.680 1.00 0.19 H new ATOM 0 HB VAL A 72 67.670 13.661 7.868 1.00 0.20 H new ATOM 0 HG11 VAL A 72 69.525 14.692 6.583 1.00 1.34 H new ATOM 0 HG12 VAL A 72 69.646 12.916 6.580 1.00 1.34 H new ATOM 0 HG13 VAL A 72 69.036 13.769 5.142 1.00 1.34 H new ATOM 0 HG21 VAL A 72 67.299 15.796 6.652 1.00 1.40 H new ATOM 0 HG22 VAL A 72 66.781 14.883 5.215 1.00 1.40 H new ATOM 0 HG23 VAL A 72 65.813 14.819 6.707 1.00 1.40 H new ATOM 807 N GLN A 73 65.806 12.802 4.193 1.00 0.34 N ATOM 808 CA GLN A 73 65.639 12.760 2.742 1.00 0.41 C ATOM 809 C GLN A 73 66.778 13.507 2.054 1.00 0.28 C ATOM 810 O GLN A 73 67.066 14.659 2.381 1.00 0.37 O ATOM 811 CB GLN A 73 64.299 13.388 2.351 1.00 0.66 C ATOM 812 CG GLN A 73 64.068 13.204 0.849 1.00 1.37 C ATOM 813 CD GLN A 73 62.826 13.973 0.415 1.00 1.56 C ATOM 814 OE1 GLN A 73 62.744 15.186 0.611 1.00 1.56 O ATOM 815 NE2 GLN A 73 61.846 13.337 -0.167 1.00 2.32 N ATOM 0 H GLN A 73 65.022 13.210 4.703 1.00 0.34 H new ATOM 0 HA GLN A 73 65.656 11.719 2.420 1.00 0.41 H new ATOM 0 HB2 GLN A 73 63.489 12.923 2.914 1.00 0.66 H new ATOM 0 HB3 GLN A 73 64.295 14.448 2.603 1.00 0.66 H new ATOM 0 HG2 GLN A 73 64.937 13.557 0.293 1.00 1.37 H new ATOM 0 HG3 GLN A 73 63.950 12.145 0.618 1.00 1.37 H new ATOM 0 HE21 GLN A 73 61.915 12.332 -0.329 1.00 2.32 H new ATOM 0 HE22 GLN A 73 61.011 13.845 -0.460 1.00 2.32 H new ATOM 824 N ASP A 74 67.419 12.841 1.097 1.00 0.27 N ATOM 825 CA ASP A 74 68.562 13.420 0.396 1.00 0.39 C ATOM 826 C ASP A 74 68.270 13.545 -1.103 1.00 0.34 C ATOM 827 O ASP A 74 68.531 12.606 -1.857 1.00 0.32 O ATOM 828 CB ASP A 74 69.788 12.526 0.618 1.00 0.60 C ATOM 829 CG ASP A 74 71.066 13.358 0.590 1.00 1.00 C ATOM 830 OD1 ASP A 74 71.287 14.037 -0.399 1.00 1.52 O ATOM 831 OD2 ASP A 74 71.804 13.300 1.559 1.00 1.61 O ATOM 0 H ASP A 74 67.167 11.902 0.789 1.00 0.27 H new ATOM 0 HA ASP A 74 68.755 14.418 0.789 1.00 0.39 H new ATOM 0 HB2 ASP A 74 69.702 12.012 1.575 1.00 0.60 H new ATOM 0 HB3 ASP A 74 69.830 11.758 -0.154 1.00 0.60 H new ATOM 836 N PRO A 75 67.720 14.653 -1.559 1.00 0.36 N ATOM 837 CA PRO A 75 67.461 14.851 -3.022 1.00 0.36 C ATOM 838 C PRO A 75 68.736 14.745 -3.857 1.00 0.29 C ATOM 839 O PRO A 75 68.695 14.341 -5.020 1.00 0.30 O ATOM 840 CB PRO A 75 66.877 16.265 -3.110 1.00 0.47 C ATOM 841 CG PRO A 75 66.320 16.531 -1.755 1.00 0.53 C ATOM 842 CD PRO A 75 67.267 15.828 -0.789 1.00 0.45 C ATOM 0 HA PRO A 75 66.795 14.084 -3.418 1.00 0.36 H new ATOM 0 HB2 PRO A 75 67.644 16.994 -3.373 1.00 0.47 H new ATOM 0 HB3 PRO A 75 66.103 16.327 -3.875 1.00 0.47 H new ATOM 0 HG2 PRO A 75 66.273 17.601 -1.552 1.00 0.53 H new ATOM 0 HG3 PRO A 75 65.305 16.144 -1.663 1.00 0.53 H new ATOM 0 HD2 PRO A 75 68.101 16.469 -0.504 1.00 0.45 H new ATOM 0 HD3 PRO A 75 66.761 15.536 0.131 1.00 0.45 H new ATOM 850 N LYS A 76 69.867 15.109 -3.258 1.00 0.26 N ATOM 851 CA LYS A 76 71.154 15.030 -3.947 1.00 0.26 C ATOM 852 C LYS A 76 71.505 13.587 -4.326 1.00 0.22 C ATOM 853 O LYS A 76 72.176 13.349 -5.330 1.00 0.22 O ATOM 854 CB LYS A 76 72.257 15.621 -3.067 1.00 0.28 C ATOM 855 CG LYS A 76 73.570 15.680 -3.853 1.00 0.36 C ATOM 856 CD LYS A 76 74.646 16.376 -3.013 1.00 0.82 C ATOM 857 CE LYS A 76 75.034 15.494 -1.823 1.00 0.97 C ATOM 858 NZ LYS A 76 75.484 14.159 -2.313 1.00 1.84 N ATOM 0 H LYS A 76 69.920 15.460 -2.302 1.00 0.26 H new ATOM 0 HA LYS A 76 71.074 15.607 -4.868 1.00 0.26 H new ATOM 0 HB2 LYS A 76 71.975 16.621 -2.736 1.00 0.28 H new ATOM 0 HB3 LYS A 76 72.385 15.013 -2.171 1.00 0.28 H new ATOM 0 HG2 LYS A 76 73.894 14.673 -4.114 1.00 0.36 H new ATOM 0 HG3 LYS A 76 73.421 16.219 -4.789 1.00 0.36 H new ATOM 0 HD2 LYS A 76 75.523 16.579 -3.627 1.00 0.82 H new ATOM 0 HD3 LYS A 76 74.276 17.338 -2.658 1.00 0.82 H new ATOM 0 HE2 LYS A 76 75.830 15.969 -1.250 1.00 0.97 H new ATOM 0 HE3 LYS A 76 74.183 15.378 -1.151 1.00 0.97 H new ATOM 0 HZ1 LYS A 76 76.080 13.707 -1.591 1.00 1.84 H new ATOM 0 HZ2 LYS A 76 74.654 13.561 -2.501 1.00 1.84 H new ATOM 0 HZ3 LYS A 76 76.031 14.277 -3.189 1.00 1.84 H new ATOM 872 N LEU A 77 71.048 12.624 -3.529 1.00 0.20 N ATOM 873 CA LEU A 77 71.384 11.224 -3.768 1.00 0.20 C ATOM 874 C LEU A 77 70.982 10.801 -5.179 1.00 0.19 C ATOM 875 O LEU A 77 71.699 10.046 -5.833 1.00 0.19 O ATOM 876 CB LEU A 77 70.675 10.336 -2.743 1.00 0.23 C ATOM 877 CG LEU A 77 71.145 8.888 -2.899 1.00 0.25 C ATOM 878 CD1 LEU A 77 72.593 8.766 -2.420 1.00 0.26 C ATOM 879 CD2 LEU A 77 70.253 7.972 -2.058 1.00 0.27 C ATOM 0 H LEU A 77 70.449 12.786 -2.719 1.00 0.20 H new ATOM 0 HA LEU A 77 72.463 11.109 -3.666 1.00 0.20 H new ATOM 0 HB2 LEU A 77 70.886 10.690 -1.734 1.00 0.23 H new ATOM 0 HB3 LEU A 77 69.596 10.395 -2.882 1.00 0.23 H new ATOM 0 HG LEU A 77 71.084 8.597 -3.948 1.00 0.25 H new ATOM 0 HD11 LEU A 77 72.927 7.735 -2.531 1.00 0.26 H new ATOM 0 HD12 LEU A 77 73.230 9.420 -3.016 1.00 0.26 H new ATOM 0 HD13 LEU A 77 72.655 9.056 -1.371 1.00 0.26 H new ATOM 0 HD21 LEU A 77 70.586 6.940 -2.167 1.00 0.27 H new ATOM 0 HD22 LEU A 77 70.316 8.265 -1.010 1.00 0.27 H new ATOM 0 HD23 LEU A 77 69.221 8.058 -2.397 1.00 0.27 H new ATOM 891 N LEU A 78 69.849 11.310 -5.655 1.00 0.20 N ATOM 892 CA LEU A 78 69.368 10.949 -6.984 1.00 0.24 C ATOM 893 C LEU A 78 70.407 11.317 -8.038 1.00 0.21 C ATOM 894 O LEU A 78 70.754 10.508 -8.900 1.00 0.22 O ATOM 895 CB LEU A 78 68.057 11.681 -7.283 1.00 0.31 C ATOM 896 CG LEU A 78 67.012 11.337 -6.218 1.00 0.37 C ATOM 897 CD1 LEU A 78 65.744 12.157 -6.467 1.00 0.45 C ATOM 898 CD2 LEU A 78 66.669 9.847 -6.295 1.00 0.47 C ATOM 0 H LEU A 78 69.254 11.965 -5.148 1.00 0.20 H new ATOM 0 HA LEU A 78 69.196 9.873 -7.011 1.00 0.24 H new ATOM 0 HB2 LEU A 78 68.228 12.757 -7.303 1.00 0.31 H new ATOM 0 HB3 LEU A 78 67.690 11.399 -8.270 1.00 0.31 H new ATOM 0 HG LEU A 78 67.414 11.568 -5.231 1.00 0.37 H new ATOM 0 HD11 LEU A 78 64.999 11.914 -5.710 1.00 0.45 H new ATOM 0 HD12 LEU A 78 65.982 13.219 -6.414 1.00 0.45 H new ATOM 0 HD13 LEU A 78 65.347 11.923 -7.455 1.00 0.45 H new ATOM 0 HD21 LEU A 78 65.925 9.605 -5.536 1.00 0.47 H new ATOM 0 HD22 LEU A 78 66.268 9.616 -7.282 1.00 0.47 H new ATOM 0 HD23 LEU A 78 67.569 9.257 -6.122 1.00 0.47 H new ATOM 910 N ASP A 79 70.937 12.530 -7.934 1.00 0.20 N ATOM 911 CA ASP A 79 71.914 13.005 -8.906 1.00 0.23 C ATOM 912 C ASP A 79 73.149 12.111 -8.911 1.00 0.22 C ATOM 913 O ASP A 79 73.684 11.783 -9.970 1.00 0.25 O ATOM 914 CB ASP A 79 72.323 14.445 -8.581 1.00 0.24 C ATOM 915 CG ASP A 79 71.125 15.384 -8.715 1.00 0.87 C ATOM 916 OD1 ASP A 79 70.261 15.111 -9.532 1.00 1.83 O ATOM 917 OD2 ASP A 79 71.089 16.367 -7.993 1.00 0.84 O ATOM 0 H ASP A 79 70.710 13.196 -7.195 1.00 0.20 H new ATOM 0 HA ASP A 79 71.455 12.974 -9.894 1.00 0.23 H new ATOM 0 HB2 ASP A 79 72.721 14.496 -7.568 1.00 0.24 H new ATOM 0 HB3 ASP A 79 73.120 14.764 -9.253 1.00 0.24 H new ATOM 922 N ASN A 80 73.586 11.701 -7.725 1.00 0.20 N ATOM 923 CA ASN A 80 74.762 10.846 -7.617 1.00 0.22 C ATOM 924 C ASN A 80 74.550 9.531 -8.363 1.00 0.23 C ATOM 925 O ASN A 80 75.391 9.118 -9.162 1.00 0.26 O ATOM 926 CB ASN A 80 75.058 10.554 -6.145 1.00 0.22 C ATOM 927 CG ASN A 80 76.454 9.958 -6.001 1.00 0.27 C ATOM 928 OD1 ASN A 80 77.444 10.607 -6.340 1.00 0.64 O ATOM 929 ND2 ASN A 80 76.594 8.756 -5.514 1.00 0.66 N ATOM 0 H ASN A 80 73.150 11.943 -6.835 1.00 0.20 H new ATOM 0 HA ASN A 80 75.606 11.369 -8.066 1.00 0.22 H new ATOM 0 HB2 ASN A 80 74.984 11.472 -5.562 1.00 0.22 H new ATOM 0 HB3 ASN A 80 74.316 9.862 -5.747 1.00 0.22 H new ATOM 0 HD21 ASN A 80 77.525 8.352 -5.413 1.00 0.66 H new ATOM 0 HD22 ASN A 80 75.772 8.220 -5.234 1.00 0.66 H new ATOM 936 N LEU A 81 73.407 8.892 -8.130 1.00 0.20 N ATOM 937 CA LEU A 81 73.120 7.612 -8.769 1.00 0.21 C ATOM 938 C LEU A 81 73.157 7.735 -10.288 1.00 0.24 C ATOM 939 O LEU A 81 73.594 6.809 -10.970 1.00 0.27 O ATOM 940 CB LEU A 81 71.745 7.102 -8.331 1.00 0.20 C ATOM 941 CG LEU A 81 71.719 6.905 -6.814 1.00 0.20 C ATOM 942 CD1 LEU A 81 70.302 6.535 -6.373 1.00 0.19 C ATOM 943 CD2 LEU A 81 72.676 5.774 -6.427 1.00 0.24 C ATOM 0 H LEU A 81 72.672 9.235 -7.511 1.00 0.20 H new ATOM 0 HA LEU A 81 73.888 6.903 -8.460 1.00 0.21 H new ATOM 0 HB2 LEU A 81 70.973 7.813 -8.627 1.00 0.20 H new ATOM 0 HB3 LEU A 81 71.521 6.160 -8.832 1.00 0.20 H new ATOM 0 HG LEU A 81 72.028 7.829 -6.325 1.00 0.20 H new ATOM 0 HD11 LEU A 81 70.282 6.394 -5.292 1.00 0.19 H new ATOM 0 HD12 LEU A 81 69.615 7.335 -6.647 1.00 0.19 H new ATOM 0 HD13 LEU A 81 69.998 5.611 -6.865 1.00 0.19 H new ATOM 0 HD21 LEU A 81 72.657 5.635 -5.346 1.00 0.24 H new ATOM 0 HD22 LEU A 81 72.366 4.851 -6.917 1.00 0.24 H new ATOM 0 HD23 LEU A 81 73.688 6.030 -6.742 1.00 0.24 H new ATOM 955 N LEU A 82 72.698 8.868 -10.816 1.00 0.25 N ATOM 956 CA LEU A 82 72.716 9.067 -12.262 1.00 0.29 C ATOM 957 C LEU A 82 74.146 9.171 -12.786 1.00 0.32 C ATOM 958 O LEU A 82 74.485 8.540 -13.787 1.00 0.36 O ATOM 959 CB LEU A 82 71.928 10.323 -12.645 1.00 0.30 C ATOM 960 CG LEU A 82 70.474 10.190 -12.184 1.00 0.29 C ATOM 961 CD1 LEU A 82 69.730 11.496 -12.470 1.00 0.32 C ATOM 962 CD2 LEU A 82 69.795 9.049 -12.945 1.00 0.32 C ATOM 0 H LEU A 82 72.317 9.646 -10.278 1.00 0.25 H new ATOM 0 HA LEU A 82 72.243 8.199 -12.721 1.00 0.29 H new ATOM 0 HB2 LEU A 82 72.384 11.202 -12.189 1.00 0.30 H new ATOM 0 HB3 LEU A 82 71.964 10.470 -13.724 1.00 0.30 H new ATOM 0 HG LEU A 82 70.453 9.979 -11.115 1.00 0.29 H new ATOM 0 HD11 LEU A 82 68.694 11.404 -12.143 1.00 0.32 H new ATOM 0 HD12 LEU A 82 70.210 12.313 -11.931 1.00 0.32 H new ATOM 0 HD13 LEU A 82 69.755 11.702 -13.540 1.00 0.32 H new ATOM 0 HD21 LEU A 82 68.760 8.957 -12.615 1.00 0.32 H new ATOM 0 HD22 LEU A 82 69.817 9.261 -14.014 1.00 0.32 H new ATOM 0 HD23 LEU A 82 70.323 8.116 -12.749 1.00 0.32 H new ATOM 974 N THR A 83 74.995 9.924 -12.093 1.00 0.32 N ATOM 975 CA THR A 83 76.394 10.050 -12.505 1.00 0.36 C ATOM 976 C THR A 83 77.102 8.692 -12.527 1.00 0.37 C ATOM 977 O THR A 83 77.986 8.459 -13.351 1.00 0.41 O ATOM 978 CB THR A 83 77.130 10.993 -11.550 1.00 0.36 C ATOM 979 OG1 THR A 83 76.419 12.219 -11.460 1.00 0.40 O ATOM 980 CG2 THR A 83 78.543 11.260 -12.073 1.00 0.32 C ATOM 0 H THR A 83 74.747 10.450 -11.255 1.00 0.32 H new ATOM 0 HA THR A 83 76.408 10.455 -13.517 1.00 0.36 H new ATOM 0 HB THR A 83 77.193 10.532 -10.564 1.00 0.36 H new ATOM 0 HG1 THR A 83 76.887 12.824 -10.848 1.00 0.40 H new ATOM 0 HG21 THR A 83 79.063 11.932 -11.390 1.00 0.32 H new ATOM 0 HG22 THR A 83 79.089 10.319 -12.143 1.00 0.32 H new ATOM 0 HG23 THR A 83 78.485 11.720 -13.060 1.00 0.32 H new ATOM 988 N LYS A 84 76.711 7.801 -11.619 1.00 0.34 N ATOM 989 CA LYS A 84 77.295 6.460 -11.552 1.00 0.36 C ATOM 990 C LYS A 84 76.696 5.484 -12.575 1.00 0.36 C ATOM 991 O LYS A 84 77.119 4.329 -12.630 1.00 0.37 O ATOM 992 CB LYS A 84 77.135 5.885 -10.141 1.00 0.35 C ATOM 993 CG LYS A 84 77.752 6.833 -9.107 1.00 0.38 C ATOM 994 CD LYS A 84 79.261 6.948 -9.334 1.00 1.08 C ATOM 995 CE LYS A 84 79.890 7.726 -8.176 1.00 1.07 C ATOM 996 NZ LYS A 84 79.644 9.184 -8.365 1.00 2.15 N ATOM 0 H LYS A 84 75.992 7.982 -10.918 1.00 0.34 H new ATOM 0 HA LYS A 84 78.351 6.572 -11.799 1.00 0.36 H new ATOM 0 HB2 LYS A 84 76.078 5.733 -9.920 1.00 0.35 H new ATOM 0 HB3 LYS A 84 77.616 4.909 -10.082 1.00 0.35 H new ATOM 0 HG2 LYS A 84 77.289 7.817 -9.182 1.00 0.38 H new ATOM 0 HG3 LYS A 84 77.555 6.464 -8.100 1.00 0.38 H new ATOM 0 HD2 LYS A 84 79.706 5.956 -9.404 1.00 1.08 H new ATOM 0 HD3 LYS A 84 79.461 7.455 -10.278 1.00 1.08 H new ATOM 0 HE2 LYS A 84 79.466 7.395 -7.228 1.00 1.07 H new ATOM 0 HE3 LYS A 84 80.961 7.530 -8.132 1.00 1.07 H new ATOM 0 HZ1 LYS A 84 80.533 9.707 -8.229 1.00 2.15 H new ATOM 0 HZ2 LYS A 84 79.286 9.354 -9.327 1.00 2.15 H new ATOM 0 HZ3 LYS A 84 78.941 9.510 -7.672 1.00 2.15 H new ATOM 1010 N ASN A 85 75.714 5.920 -13.365 1.00 0.35 N ATOM 1011 CA ASN A 85 75.043 5.034 -14.311 1.00 0.36 C ATOM 1012 C ASN A 85 74.381 3.867 -13.579 1.00 0.33 C ATOM 1013 O ASN A 85 74.418 2.724 -14.038 1.00 0.35 O ATOM 1014 CB ASN A 85 76.041 4.513 -15.351 1.00 0.42 C ATOM 1015 CG ASN A 85 76.726 5.683 -16.048 1.00 0.43 C ATOM 1016 OD1 ASN A 85 76.076 6.671 -16.388 1.00 0.85 O ATOM 1017 ND2 ASN A 85 78.009 5.629 -16.283 1.00 0.94 N ATOM 0 H ASN A 85 75.368 6.879 -13.367 1.00 0.35 H new ATOM 0 HA ASN A 85 74.267 5.602 -14.824 1.00 0.36 H new ATOM 0 HB2 ASN A 85 76.786 3.880 -14.868 1.00 0.42 H new ATOM 0 HB3 ASN A 85 75.525 3.894 -16.084 1.00 0.42 H new ATOM 0 HD21 ASN A 85 78.475 6.407 -16.750 1.00 0.94 H new ATOM 0 HD22 ASN A 85 78.545 4.809 -16.000 1.00 0.94 H new ATOM 1024 N VAL A 86 73.765 4.166 -12.437 1.00 0.30 N ATOM 1025 CA VAL A 86 73.057 3.146 -11.672 1.00 0.26 C ATOM 1026 C VAL A 86 71.560 3.243 -11.949 1.00 0.23 C ATOM 1027 O VAL A 86 71.012 4.342 -12.042 1.00 0.26 O ATOM 1028 CB VAL A 86 73.325 3.334 -10.172 1.00 0.26 C ATOM 1029 CG1 VAL A 86 72.636 2.222 -9.373 1.00 0.24 C ATOM 1030 CG2 VAL A 86 74.832 3.271 -9.906 1.00 0.30 C ATOM 0 H VAL A 86 73.742 5.099 -12.025 1.00 0.30 H new ATOM 0 HA VAL A 86 73.414 2.161 -11.973 1.00 0.26 H new ATOM 0 HB VAL A 86 72.933 4.303 -9.864 1.00 0.26 H new ATOM 0 HG11 VAL A 86 72.831 2.363 -8.310 1.00 0.24 H new ATOM 0 HG12 VAL A 86 71.561 2.257 -9.552 1.00 0.24 H new ATOM 0 HG13 VAL A 86 73.025 1.253 -9.688 1.00 0.24 H new ATOM 0 HG21 VAL A 86 75.019 3.405 -8.841 1.00 0.30 H new ATOM 0 HG22 VAL A 86 75.217 2.302 -10.223 1.00 0.30 H new ATOM 0 HG23 VAL A 86 75.333 4.061 -10.465 1.00 0.30 H new ATOM 1040 N LYS A 87 70.902 2.093 -12.080 1.00 0.21 N ATOM 1041 CA LYS A 87 69.475 2.082 -12.378 1.00 0.23 C ATOM 1042 C LYS A 87 68.693 2.640 -11.195 1.00 0.21 C ATOM 1043 O LYS A 87 68.928 2.255 -10.051 1.00 0.23 O ATOM 1044 CB LYS A 87 69.008 0.658 -12.683 1.00 0.24 C ATOM 1045 CG LYS A 87 67.553 0.688 -13.157 1.00 0.30 C ATOM 1046 CD LYS A 87 67.057 -0.741 -13.385 1.00 0.86 C ATOM 1047 CE LYS A 87 65.660 -0.704 -14.007 1.00 1.03 C ATOM 1048 NZ LYS A 87 65.176 -2.096 -14.226 1.00 1.92 N ATOM 0 H LYS A 87 71.328 1.171 -11.986 1.00 0.21 H new ATOM 0 HA LYS A 87 69.295 2.706 -13.253 1.00 0.23 H new ATOM 0 HB2 LYS A 87 69.642 0.212 -13.449 1.00 0.24 H new ATOM 0 HB3 LYS A 87 69.099 0.036 -11.793 1.00 0.24 H new ATOM 0 HG2 LYS A 87 66.929 1.186 -12.415 1.00 0.30 H new ATOM 0 HG3 LYS A 87 67.472 1.263 -14.079 1.00 0.30 H new ATOM 0 HD2 LYS A 87 67.744 -1.275 -14.041 1.00 0.86 H new ATOM 0 HD3 LYS A 87 67.031 -1.283 -12.440 1.00 0.86 H new ATOM 0 HE2 LYS A 87 64.973 -0.168 -13.352 1.00 1.03 H new ATOM 0 HE3 LYS A 87 65.686 -0.164 -14.953 1.00 1.03 H new ATOM 0 HZ1 LYS A 87 64.226 -2.071 -14.649 1.00 1.92 H new ATOM 0 HZ2 LYS A 87 65.827 -2.593 -14.867 1.00 1.92 H new ATOM 0 HZ3 LYS A 87 65.136 -2.597 -13.316 1.00 1.92 H new ATOM 1062 N VAL A 88 67.739 3.524 -11.472 1.00 0.22 N ATOM 1063 CA VAL A 88 66.960 4.159 -10.410 1.00 0.20 C ATOM 1064 C VAL A 88 65.469 3.959 -10.659 1.00 0.21 C ATOM 1065 O VAL A 88 64.974 4.188 -11.763 1.00 0.25 O ATOM 1066 CB VAL A 88 67.282 5.659 -10.341 1.00 0.24 C ATOM 1067 CG1 VAL A 88 66.536 6.299 -9.166 1.00 0.24 C ATOM 1068 CG2 VAL A 88 68.788 5.855 -10.138 1.00 0.26 C ATOM 0 H VAL A 88 67.487 3.817 -12.416 1.00 0.22 H new ATOM 0 HA VAL A 88 67.225 3.696 -9.459 1.00 0.20 H new ATOM 0 HB VAL A 88 66.970 6.129 -11.273 1.00 0.24 H new ATOM 0 HG11 VAL A 88 66.769 7.363 -9.123 1.00 0.24 H new ATOM 0 HG12 VAL A 88 65.462 6.168 -9.302 1.00 0.24 H new ATOM 0 HG13 VAL A 88 66.845 5.822 -8.236 1.00 0.24 H new ATOM 0 HG21 VAL A 88 69.013 6.920 -10.090 1.00 0.26 H new ATOM 0 HG22 VAL A 88 69.095 5.377 -9.208 1.00 0.26 H new ATOM 0 HG23 VAL A 88 69.329 5.408 -10.972 1.00 0.26 H new ATOM 1078 N VAL A 89 64.760 3.529 -9.619 1.00 0.19 N ATOM 1079 CA VAL A 89 63.317 3.303 -9.719 1.00 0.22 C ATOM 1080 C VAL A 89 62.588 4.148 -8.681 1.00 0.22 C ATOM 1081 O VAL A 89 62.959 4.146 -7.510 1.00 0.19 O ATOM 1082 CB VAL A 89 62.979 1.828 -9.466 1.00 0.24 C ATOM 1083 CG1 VAL A 89 61.494 1.592 -9.755 1.00 0.21 C ATOM 1084 CG2 VAL A 89 63.819 0.917 -10.369 1.00 0.30 C ATOM 0 H VAL A 89 65.157 3.330 -8.701 1.00 0.19 H new ATOM 0 HA VAL A 89 63.001 3.581 -10.725 1.00 0.22 H new ATOM 0 HB VAL A 89 63.202 1.593 -8.425 1.00 0.24 H new ATOM 0 HG11 VAL A 89 61.250 0.545 -9.576 1.00 0.21 H new ATOM 0 HG12 VAL A 89 60.891 2.222 -9.100 1.00 0.21 H new ATOM 0 HG13 VAL A 89 61.282 1.842 -10.795 1.00 0.21 H new ATOM 0 HG21 VAL A 89 63.564 -0.125 -10.174 1.00 0.30 H new ATOM 0 HG22 VAL A 89 63.614 1.151 -11.414 1.00 0.30 H new ATOM 0 HG23 VAL A 89 64.877 1.076 -10.163 1.00 0.30 H new ATOM 1094 N GLY A 90 61.543 4.854 -9.105 1.00 0.27 N ATOM 1095 CA GLY A 90 60.737 5.633 -8.168 1.00 0.30 C ATOM 1096 C GLY A 90 59.400 4.947 -7.916 1.00 0.50 C ATOM 1097 O GLY A 90 58.692 4.589 -8.857 1.00 0.73 O ATOM 0 H GLY A 90 61.237 4.903 -10.077 1.00 0.27 H new ATOM 0 HA2 GLY A 90 61.275 5.751 -7.227 1.00 0.30 H new ATOM 0 HA3 GLY A 90 60.570 6.633 -8.567 1.00 0.30 H new