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 57 ASN :FLIP amide:sc= -0.101 F(o=-1.1,f=-0.1) USER MOD Set 1.2: A 67 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 31 LYS NZ :NH3+ -161:sc= 0.0724 (180deg=0) USER MOD Set 2.2: A 69 TYR OH : rot 30:sc= 0.0694 USER MOD Single : A 34 TYR OH : rot 122:sc= 0.232 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 K(o=0,f=-0.93) USER MOD Single : A 42 ASN :FLIP amide:sc= -0.131 F(o=-0.87,f=-0.13) USER MOD Single : A 43 ASN : amide:sc=-0.00338 K(o=-0.0034,f=-1.4) USER MOD Single : A 45 GLN : amide:sc= 0.00812 X(o=0.0081,f=-0.25) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 THR OG1 : rot -29:sc= -0.547 USER MOD Single : A 60 LYS NZ :NH3+ 151:sc= 1.23 (180deg=0.173) USER MOD Single : A 61 LYS NZ :NH3+ -126:sc= -0.0677 (180deg=-1.84!) USER MOD Single : A 63 SER OG : rot -41:sc= 0.361 USER MOD Single : A 64 ASN : amide:sc= -0.247 X(o=-0.25,f=-0.07) USER MOD Single : A 66 TYR OH : rot -38:sc= -1.82! USER MOD Single : A 68 THR OG1 : rot 56:sc= 0.0149 USER MOD Single : A 73 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= -0.0459 K(o=-0.046,f=-1.7!) USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N ARG A 30 70.040 -8.044 4.082 1.00 0.19 N ATOM 89 CA ARG A 30 70.987 -7.575 5.091 1.00 0.19 C ATOM 90 C ARG A 30 70.690 -6.125 5.461 1.00 0.15 C ATOM 91 O ARG A 30 70.230 -5.354 4.622 1.00 0.13 O ATOM 92 CB ARG A 30 72.418 -7.692 4.563 1.00 0.21 C ATOM 93 CG ARG A 30 72.743 -9.163 4.290 1.00 0.59 C ATOM 94 CD ARG A 30 74.203 -9.294 3.857 1.00 0.95 C ATOM 95 NE ARG A 30 74.473 -10.657 3.391 1.00 1.70 N ATOM 96 CZ ARG A 30 75.696 -11.210 3.384 1.00 2.16 C ATOM 97 NH1 ARG A 30 76.757 -10.563 3.805 1.00 2.37 N ATOM 98 NH2 ARG A 30 75.834 -12.431 2.946 1.00 2.74 N ATOM 0 HA ARG A 30 70.883 -8.195 5.981 1.00 0.19 H new ATOM 0 HB2 ARG A 30 72.529 -7.108 3.649 1.00 0.21 H new ATOM 0 HB3 ARG A 30 73.120 -7.282 5.290 1.00 0.21 H new ATOM 0 HG2 ARG A 30 72.564 -9.758 5.186 1.00 0.59 H new ATOM 0 HG3 ARG A 30 72.086 -9.553 3.512 1.00 0.59 H new ATOM 0 HD2 ARG A 30 74.419 -8.581 3.062 1.00 0.95 H new ATOM 0 HD3 ARG A 30 74.861 -9.050 4.691 1.00 0.95 H new ATOM 0 HE ARG A 30 73.689 -11.216 3.054 1.00 1.70 H new ATOM 0 HH11 ARG A 30 76.668 -9.608 4.152 1.00 2.37 H new ATOM 0 HH12 ARG A 30 77.671 -11.015 3.785 1.00 2.37 H new ATOM 0 HH21 ARG A 30 75.020 -12.950 2.616 1.00 2.74 H new ATOM 0 HH22 ARG A 30 76.756 -12.867 2.933 1.00 2.74 H new ATOM 112 N LYS A 31 70.914 -5.763 6.722 1.00 0.15 N ATOM 113 CA LYS A 31 70.732 -4.375 7.144 1.00 0.13 C ATOM 114 C LYS A 31 71.965 -3.554 6.779 1.00 0.11 C ATOM 115 O LYS A 31 73.094 -3.998 6.985 1.00 0.13 O ATOM 116 CB LYS A 31 70.491 -4.300 8.655 1.00 0.16 C ATOM 117 CG LYS A 31 69.298 -5.179 9.045 1.00 0.92 C ATOM 118 CD LYS A 31 68.020 -4.644 8.395 1.00 0.91 C ATOM 119 CE LYS A 31 66.813 -5.411 8.937 1.00 1.87 C ATOM 120 NZ LYS A 31 65.559 -4.760 8.463 1.00 2.29 N ATOM 0 H LYS A 31 71.217 -6.399 7.460 1.00 0.15 H new ATOM 0 HA LYS A 31 69.861 -3.968 6.629 1.00 0.13 H new ATOM 0 HB2 LYS A 31 71.383 -4.627 9.190 1.00 0.16 H new ATOM 0 HB3 LYS A 31 70.303 -3.268 8.950 1.00 0.16 H new ATOM 0 HG2 LYS A 31 69.474 -6.207 8.728 1.00 0.92 H new ATOM 0 HG3 LYS A 31 69.186 -5.194 10.129 1.00 0.92 H new ATOM 0 HD2 LYS A 31 67.911 -3.580 8.603 1.00 0.91 H new ATOM 0 HD3 LYS A 31 68.077 -4.753 7.312 1.00 0.91 H new ATOM 0 HE2 LYS A 31 66.847 -6.448 8.602 1.00 1.87 H new ATOM 0 HE3 LYS A 31 66.838 -5.427 10.027 1.00 1.87 H new ATOM 0 HZ1 LYS A 31 64.764 -5.058 9.064 1.00 2.29 H new ATOM 0 HZ2 LYS A 31 65.664 -3.727 8.514 1.00 2.29 H new ATOM 0 HZ3 LYS A 31 65.373 -5.041 7.479 1.00 2.29 H new ATOM 134 N VAL A 32 71.752 -2.355 6.238 1.00 0.09 N ATOM 135 CA VAL A 32 72.869 -1.491 5.859 1.00 0.09 C ATOM 136 C VAL A 32 72.621 -0.044 6.283 1.00 0.08 C ATOM 137 O VAL A 32 71.545 0.512 6.060 1.00 0.08 O ATOM 138 CB VAL A 32 73.093 -1.566 4.341 1.00 0.10 C ATOM 139 CG1 VAL A 32 74.310 -0.727 3.940 1.00 0.12 C ATOM 140 CG2 VAL A 32 73.347 -3.021 3.934 1.00 0.11 C ATOM 0 H VAL A 32 70.828 -1.963 6.054 1.00 0.09 H new ATOM 0 HA VAL A 32 73.762 -1.843 6.376 1.00 0.09 H new ATOM 0 HB VAL A 32 72.205 -1.181 3.839 1.00 0.10 H new ATOM 0 HG11 VAL A 32 74.456 -0.790 2.862 1.00 0.12 H new ATOM 0 HG12 VAL A 32 74.145 0.312 4.224 1.00 0.12 H new ATOM 0 HG13 VAL A 32 75.197 -1.105 4.449 1.00 0.12 H new ATOM 0 HG21 VAL A 32 73.506 -3.075 2.857 1.00 0.11 H new ATOM 0 HG22 VAL A 32 74.231 -3.394 4.451 1.00 0.11 H new ATOM 0 HG23 VAL A 32 72.485 -3.630 4.204 1.00 0.11 H new ATOM 150 N ASP A 33 73.639 0.552 6.896 1.00 0.09 N ATOM 151 CA ASP A 33 73.605 1.961 7.276 1.00 0.08 C ATOM 152 C ASP A 33 73.810 2.854 6.051 1.00 0.08 C ATOM 153 O ASP A 33 74.510 2.482 5.111 1.00 0.10 O ATOM 154 CB ASP A 33 74.703 2.233 8.311 1.00 0.11 C ATOM 155 CG ASP A 33 74.438 1.442 9.590 1.00 0.74 C ATOM 156 OD1 ASP A 33 73.280 1.213 9.901 1.00 1.59 O ATOM 157 OD2 ASP A 33 75.402 1.076 10.243 1.00 0.47 O ATOM 0 H ASP A 33 74.506 0.075 7.142 1.00 0.09 H new ATOM 0 HA ASP A 33 72.630 2.189 7.707 1.00 0.08 H new ATOM 0 HB2 ASP A 33 75.675 1.958 7.901 1.00 0.11 H new ATOM 0 HB3 ASP A 33 74.743 3.299 8.537 1.00 0.11 H new ATOM 162 N TYR A 34 73.201 4.039 6.062 1.00 0.08 N ATOM 163 CA TYR A 34 73.334 4.973 4.943 1.00 0.09 C ATOM 164 C TYR A 34 74.807 5.233 4.611 1.00 0.11 C ATOM 165 O TYR A 34 75.174 5.325 3.438 1.00 0.13 O ATOM 166 CB TYR A 34 72.625 6.288 5.301 1.00 0.10 C ATOM 167 CG TYR A 34 72.805 7.400 4.289 1.00 0.15 C ATOM 168 CD1 TYR A 34 72.703 7.133 2.919 1.00 0.19 C ATOM 169 CD2 TYR A 34 73.088 8.700 4.729 1.00 0.18 C ATOM 170 CE1 TYR A 34 72.889 8.165 1.990 1.00 0.24 C ATOM 171 CE2 TYR A 34 73.267 9.732 3.800 1.00 0.24 C ATOM 172 CZ TYR A 34 73.168 9.464 2.429 1.00 0.27 C ATOM 173 OH TYR A 34 73.360 10.475 1.508 1.00 0.32 O ATOM 0 H TYR A 34 72.615 4.374 6.827 1.00 0.08 H new ATOM 0 HA TYR A 34 72.871 4.534 4.059 1.00 0.09 H new ATOM 0 HB2 TYR A 34 71.559 6.090 5.418 1.00 0.10 H new ATOM 0 HB3 TYR A 34 72.993 6.632 6.268 1.00 0.10 H new ATOM 0 HD1 TYR A 34 72.481 6.132 2.578 1.00 0.19 H new ATOM 0 HD2 TYR A 34 73.168 8.906 5.786 1.00 0.18 H new ATOM 0 HE1 TYR A 34 72.817 7.957 0.933 1.00 0.24 H new ATOM 0 HE2 TYR A 34 73.481 10.734 4.140 1.00 0.24 H new ATOM 0 HH TYR A 34 72.713 11.193 1.670 1.00 0.32 H new ATOM 183 N SER A 35 75.651 5.313 5.635 1.00 0.13 N ATOM 184 CA SER A 35 77.072 5.563 5.414 1.00 0.16 C ATOM 185 C SER A 35 77.679 4.468 4.541 1.00 0.16 C ATOM 186 O SER A 35 78.395 4.743 3.575 1.00 0.17 O ATOM 187 CB SER A 35 77.807 5.612 6.755 1.00 0.18 C ATOM 188 OG SER A 35 79.143 6.046 6.539 1.00 1.24 O ATOM 0 H SER A 35 75.381 5.210 6.613 1.00 0.13 H new ATOM 0 HA SER A 35 77.179 6.521 4.904 1.00 0.16 H new ATOM 0 HB2 SER A 35 77.297 6.291 7.438 1.00 0.18 H new ATOM 0 HB3 SER A 35 77.803 4.627 7.222 1.00 0.18 H new ATOM 0 HG SER A 35 79.618 6.081 7.395 1.00 1.24 H new ATOM 194 N THR A 36 77.350 3.221 4.861 1.00 0.15 N ATOM 195 CA THR A 36 77.906 2.090 4.125 1.00 0.16 C ATOM 196 C THR A 36 77.450 2.121 2.669 1.00 0.15 C ATOM 197 O THR A 36 78.236 1.852 1.759 1.00 0.17 O ATOM 198 CB THR A 36 77.481 0.773 4.778 1.00 0.16 C ATOM 199 OG1 THR A 36 77.831 0.794 6.154 1.00 0.18 O ATOM 200 CG2 THR A 36 78.191 -0.394 4.088 1.00 0.18 C ATOM 0 H THR A 36 76.710 2.969 5.614 1.00 0.15 H new ATOM 0 HA THR A 36 78.993 2.164 4.151 1.00 0.16 H new ATOM 0 HB THR A 36 76.403 0.650 4.678 1.00 0.16 H new ATOM 0 HG1 THR A 36 77.558 -0.048 6.574 1.00 0.18 H new ATOM 0 HG21 THR A 36 77.887 -1.331 4.554 1.00 0.18 H new ATOM 0 HG22 THR A 36 77.922 -0.410 3.032 1.00 0.18 H new ATOM 0 HG23 THR A 36 79.270 -0.273 4.186 1.00 0.18 H new ATOM 208 N PHE A 37 76.188 2.476 2.448 1.00 0.13 N ATOM 209 CA PHE A 37 75.658 2.542 1.092 1.00 0.14 C ATOM 210 C PHE A 37 76.459 3.524 0.239 1.00 0.16 C ATOM 211 O PHE A 37 76.787 3.223 -0.908 1.00 0.17 O ATOM 212 CB PHE A 37 74.187 2.971 1.129 1.00 0.14 C ATOM 213 CG PHE A 37 73.557 3.123 -0.239 1.00 0.17 C ATOM 214 CD1 PHE A 37 72.937 2.031 -0.856 1.00 0.33 C ATOM 215 CD2 PHE A 37 73.608 4.360 -0.891 1.00 0.17 C ATOM 216 CE1 PHE A 37 72.365 2.179 -2.126 1.00 0.37 C ATOM 217 CE2 PHE A 37 73.038 4.507 -2.160 1.00 0.18 C ATOM 218 CZ PHE A 37 72.416 3.417 -2.778 1.00 0.25 C ATOM 0 H PHE A 37 75.521 2.719 3.181 1.00 0.13 H new ATOM 0 HA PHE A 37 75.739 1.551 0.645 1.00 0.14 H new ATOM 0 HB2 PHE A 37 73.619 2.237 1.700 1.00 0.14 H new ATOM 0 HB3 PHE A 37 74.109 3.919 1.662 1.00 0.14 H new ATOM 0 HD1 PHE A 37 72.900 1.076 -0.354 1.00 0.33 H new ATOM 0 HD2 PHE A 37 74.088 5.202 -0.414 1.00 0.17 H new ATOM 0 HE1 PHE A 37 71.884 1.338 -2.603 1.00 0.37 H new ATOM 0 HE2 PHE A 37 73.078 5.462 -2.663 1.00 0.18 H new ATOM 0 HZ PHE A 37 71.975 3.530 -3.757 1.00 0.25 H new ATOM 228 N LEU A 38 76.797 4.679 0.803 1.00 0.17 N ATOM 229 CA LEU A 38 77.531 5.688 0.048 1.00 0.21 C ATOM 230 C LEU A 38 78.877 5.147 -0.415 1.00 0.23 C ATOM 231 O LEU A 38 79.279 5.360 -1.559 1.00 0.25 O ATOM 232 CB LEU A 38 77.749 6.933 0.910 1.00 0.22 C ATOM 233 CG LEU A 38 76.397 7.534 1.298 1.00 0.21 C ATOM 234 CD1 LEU A 38 76.610 8.665 2.307 1.00 0.23 C ATOM 235 CD2 LEU A 38 75.708 8.093 0.050 1.00 0.23 C ATOM 0 H LEU A 38 76.579 4.937 1.765 1.00 0.17 H new ATOM 0 HA LEU A 38 76.940 5.951 -0.829 1.00 0.21 H new ATOM 0 HB2 LEU A 38 78.313 6.673 1.806 1.00 0.22 H new ATOM 0 HB3 LEU A 38 78.341 7.667 0.363 1.00 0.22 H new ATOM 0 HG LEU A 38 75.773 6.760 1.744 1.00 0.21 H new ATOM 0 HD11 LEU A 38 75.646 9.093 2.583 1.00 0.23 H new ATOM 0 HD12 LEU A 38 77.100 8.271 3.197 1.00 0.23 H new ATOM 0 HD13 LEU A 38 77.235 9.438 1.860 1.00 0.23 H new ATOM 0 HD21 LEU A 38 74.745 8.521 0.327 1.00 0.23 H new ATOM 0 HD22 LEU A 38 76.334 8.866 -0.396 1.00 0.23 H new ATOM 0 HD23 LEU A 38 75.554 7.290 -0.671 1.00 0.23 H new ATOM 247 N GLN A 39 79.556 4.419 0.467 1.00 0.23 N ATOM 248 CA GLN A 39 80.854 3.850 0.114 1.00 0.26 C ATOM 249 C GLN A 39 80.718 2.881 -1.056 1.00 0.24 C ATOM 250 O GLN A 39 81.509 2.912 -1.999 1.00 0.28 O ATOM 251 CB GLN A 39 81.457 3.123 1.318 1.00 0.27 C ATOM 252 CG GLN A 39 82.882 2.673 0.981 1.00 0.31 C ATOM 253 CD GLN A 39 83.536 1.983 2.180 1.00 0.67 C ATOM 254 OE1 GLN A 39 82.990 1.977 3.284 1.00 1.05 O ATOM 255 NE2 GLN A 39 84.689 1.392 2.023 1.00 1.10 N ATOM 0 H GLN A 39 79.238 4.212 1.414 1.00 0.23 H new ATOM 0 HA GLN A 39 81.514 4.665 -0.182 1.00 0.26 H new ATOM 0 HB2 GLN A 39 81.468 3.782 2.186 1.00 0.27 H new ATOM 0 HB3 GLN A 39 80.844 2.261 1.580 1.00 0.27 H new ATOM 0 HG2 GLN A 39 82.861 1.991 0.131 1.00 0.31 H new ATOM 0 HG3 GLN A 39 83.479 3.535 0.683 1.00 0.31 H new ATOM 0 HE21 GLN A 39 85.144 1.395 1.110 1.00 1.10 H new ATOM 0 HE22 GLN A 39 85.135 0.927 2.813 1.00 1.10 H new ATOM 264 N GLU A 40 79.683 2.049 -1.015 1.00 0.21 N ATOM 265 CA GLU A 40 79.473 1.062 -2.070 1.00 0.21 C ATOM 266 C GLU A 40 79.234 1.741 -3.415 1.00 0.21 C ATOM 267 O GLU A 40 79.696 1.260 -4.450 1.00 0.23 O ATOM 268 CB GLU A 40 78.282 0.170 -1.721 1.00 0.18 C ATOM 269 CG GLU A 40 78.598 -0.621 -0.445 1.00 0.97 C ATOM 270 CD GLU A 40 77.481 -1.608 -0.093 1.00 1.58 C ATOM 271 OE1 GLU A 40 76.426 -1.558 -0.708 1.00 1.63 O ATOM 272 OE2 GLU A 40 77.701 -2.410 0.799 1.00 2.35 O ATOM 0 H GLU A 40 78.984 2.037 -0.273 1.00 0.21 H new ATOM 0 HA GLU A 40 80.373 0.452 -2.149 1.00 0.21 H new ATOM 0 HB2 GLU A 40 77.389 0.777 -1.574 1.00 0.18 H new ATOM 0 HB3 GLU A 40 78.071 -0.513 -2.544 1.00 0.18 H new ATOM 0 HG2 GLU A 40 79.534 -1.164 -0.577 1.00 0.97 H new ATOM 0 HG3 GLU A 40 78.745 0.071 0.384 1.00 0.97 H new ATOM 279 N VAL A 41 78.490 2.842 -3.398 1.00 0.20 N ATOM 280 CA VAL A 41 78.242 3.600 -4.619 1.00 0.24 C ATOM 281 C VAL A 41 79.569 4.069 -5.217 1.00 0.28 C ATOM 282 O VAL A 41 79.819 3.895 -6.408 1.00 0.31 O ATOM 283 CB VAL A 41 77.336 4.802 -4.308 1.00 0.25 C ATOM 284 CG1 VAL A 41 77.073 5.617 -5.578 1.00 0.30 C ATOM 285 CG2 VAL A 41 75.995 4.309 -3.757 1.00 0.22 C ATOM 0 H VAL A 41 78.052 3.227 -2.561 1.00 0.20 H new ATOM 0 HA VAL A 41 77.739 2.962 -5.346 1.00 0.24 H new ATOM 0 HB VAL A 41 77.838 5.429 -3.571 1.00 0.25 H new ATOM 0 HG11 VAL A 41 76.430 6.464 -5.340 1.00 0.30 H new ATOM 0 HG12 VAL A 41 78.019 5.981 -5.979 1.00 0.30 H new ATOM 0 HG13 VAL A 41 76.583 4.987 -6.320 1.00 0.30 H new ATOM 0 HG21 VAL A 41 75.355 5.164 -3.538 1.00 0.22 H new ATOM 0 HG22 VAL A 41 75.509 3.673 -4.497 1.00 0.22 H new ATOM 0 HG23 VAL A 41 76.164 3.739 -2.844 1.00 0.22 H new ATOM 295 N ASN A 42 80.429 4.631 -4.377 1.00 0.30 N ATOM 296 CA ASN A 42 81.741 5.088 -4.834 1.00 0.35 C ATOM 297 C ASN A 42 82.546 3.947 -5.459 1.00 0.36 C ATOM 298 O ASN A 42 83.315 4.163 -6.395 1.00 0.41 O ATOM 299 CB ASN A 42 82.514 5.686 -3.657 1.00 0.36 C ATOM 300 CG ASN A 42 81.785 6.917 -3.131 1.00 0.37 C ATOM 301 OD1 ASN A 42 81.487 7.002 -1.863 1.00 0.41 O flip ATOM 302 ND2 ASN A 42 81.467 7.826 -3.899 1.00 0.33 N flip ATOM 0 H ASN A 42 80.247 4.782 -3.385 1.00 0.30 H new ATOM 0 HA ASN A 42 81.588 5.848 -5.600 1.00 0.35 H new ATOM 0 HB2 ASN A 42 82.616 4.946 -2.863 1.00 0.36 H new ATOM 0 HB3 ASN A 42 83.522 5.956 -3.972 1.00 0.36 H new ATOM 0 HD21 ASN A 42 81.699 7.761 -4.890 1.00 0.33 H new ATOM 0 HD22 ASN A 42 80.971 8.644 -3.544 1.00 0.33 H new ATOM 309 N ASN A 43 82.366 2.735 -4.940 1.00 0.33 N ATOM 310 CA ASN A 43 83.074 1.565 -5.461 1.00 0.35 C ATOM 311 C ASN A 43 82.379 0.919 -6.668 1.00 0.33 C ATOM 312 O ASN A 43 82.782 -0.162 -7.097 1.00 0.34 O ATOM 313 CB ASN A 43 83.231 0.520 -4.354 1.00 0.33 C ATOM 314 CG ASN A 43 84.107 1.063 -3.228 1.00 0.36 C ATOM 315 OD1 ASN A 43 84.887 1.994 -3.434 1.00 0.40 O ATOM 316 ND2 ASN A 43 84.027 0.529 -2.039 1.00 0.35 N ATOM 0 H ASN A 43 81.738 2.536 -4.161 1.00 0.33 H new ATOM 0 HA ASN A 43 84.046 1.920 -5.803 1.00 0.35 H new ATOM 0 HB2 ASN A 43 82.251 0.247 -3.962 1.00 0.33 H new ATOM 0 HB3 ASN A 43 83.675 -0.388 -4.763 1.00 0.33 H new ATOM 0 HD21 ASN A 43 84.610 0.883 -1.281 1.00 0.35 H new ATOM 0 HD22 ASN A 43 83.381 -0.242 -1.869 1.00 0.35 H new ATOM 323 N ASP A 44 81.338 1.552 -7.208 1.00 0.31 N ATOM 324 CA ASP A 44 80.615 1.013 -8.360 1.00 0.30 C ATOM 325 C ASP A 44 80.208 -0.445 -8.139 1.00 0.26 C ATOM 326 O ASP A 44 80.198 -1.246 -9.075 1.00 0.27 O ATOM 327 CB ASP A 44 81.490 1.126 -9.611 1.00 0.36 C ATOM 328 CG ASP A 44 80.638 0.968 -10.865 1.00 0.37 C ATOM 329 OD1 ASP A 44 80.152 1.974 -11.356 1.00 0.74 O ATOM 330 OD2 ASP A 44 80.483 -0.154 -11.319 1.00 0.68 O ATOM 0 H ASP A 44 80.975 2.442 -6.865 1.00 0.31 H new ATOM 0 HA ASP A 44 79.703 1.596 -8.491 1.00 0.30 H new ATOM 0 HB2 ASP A 44 81.995 2.092 -9.625 1.00 0.36 H new ATOM 0 HB3 ASP A 44 82.266 0.361 -9.591 1.00 0.36 H new ATOM 335 N GLN A 45 79.869 -0.788 -6.901 1.00 0.23 N ATOM 336 CA GLN A 45 79.394 -2.136 -6.594 1.00 0.22 C ATOM 337 C GLN A 45 77.866 -2.253 -6.670 1.00 0.17 C ATOM 338 O GLN A 45 77.340 -3.354 -6.835 1.00 0.17 O ATOM 339 CB GLN A 45 79.876 -2.556 -5.201 1.00 0.26 C ATOM 340 CG GLN A 45 81.408 -2.596 -5.171 1.00 0.32 C ATOM 341 CD GLN A 45 81.938 -3.618 -6.176 1.00 0.62 C ATOM 342 OE1 GLN A 45 81.562 -4.789 -6.127 1.00 0.99 O ATOM 343 NE2 GLN A 45 82.775 -3.237 -7.100 1.00 0.66 N ATOM 0 H GLN A 45 79.913 -0.159 -6.099 1.00 0.23 H new ATOM 0 HA GLN A 45 79.809 -2.802 -7.350 1.00 0.22 H new ATOM 0 HB2 GLN A 45 79.507 -1.855 -4.452 1.00 0.26 H new ATOM 0 HB3 GLN A 45 79.473 -3.536 -4.947 1.00 0.26 H new ATOM 0 HG2 GLN A 45 81.808 -1.609 -5.403 1.00 0.32 H new ATOM 0 HG3 GLN A 45 81.751 -2.852 -4.169 1.00 0.32 H new ATOM 0 HE21 GLN A 45 83.085 -2.266 -7.138 1.00 0.66 H new ATOM 0 HE22 GLN A 45 83.120 -3.910 -7.785 1.00 0.66 H new ATOM 352 N VAL A 46 77.151 -1.134 -6.548 1.00 0.16 N ATOM 353 CA VAL A 46 75.690 -1.164 -6.566 1.00 0.14 C ATOM 354 C VAL A 46 75.172 -1.248 -8.000 1.00 0.14 C ATOM 355 O VAL A 46 75.719 -0.622 -8.907 1.00 0.16 O ATOM 356 CB VAL A 46 75.123 0.082 -5.873 1.00 0.17 C ATOM 357 CG1 VAL A 46 73.596 -0.006 -5.807 1.00 0.19 C ATOM 358 CG2 VAL A 46 75.674 0.180 -4.447 1.00 0.18 C ATOM 0 H VAL A 46 77.556 -0.204 -6.437 1.00 0.16 H new ATOM 0 HA VAL A 46 75.358 -2.050 -6.025 1.00 0.14 H new ATOM 0 HB VAL A 46 75.416 0.963 -6.444 1.00 0.17 H new ATOM 0 HG11 VAL A 46 73.201 0.882 -5.314 1.00 0.19 H new ATOM 0 HG12 VAL A 46 73.191 -0.070 -6.817 1.00 0.19 H new ATOM 0 HG13 VAL A 46 73.307 -0.893 -5.243 1.00 0.19 H new ATOM 0 HG21 VAL A 46 75.268 1.067 -3.960 1.00 0.18 H new ATOM 0 HG22 VAL A 46 75.386 -0.708 -3.884 1.00 0.18 H new ATOM 0 HG23 VAL A 46 76.761 0.251 -4.481 1.00 0.18 H new ATOM 368 N ARG A 47 74.112 -2.029 -8.193 1.00 0.13 N ATOM 369 CA ARG A 47 73.530 -2.212 -9.517 1.00 0.15 C ATOM 370 C ARG A 47 72.250 -1.396 -9.662 1.00 0.15 C ATOM 371 O ARG A 47 72.067 -0.654 -10.629 1.00 0.17 O ATOM 372 CB ARG A 47 73.182 -3.690 -9.699 1.00 0.15 C ATOM 373 CG ARG A 47 72.799 -3.965 -11.153 1.00 0.17 C ATOM 374 CD ARG A 47 72.441 -5.443 -11.309 1.00 0.18 C ATOM 375 NE ARG A 47 71.172 -5.728 -10.634 1.00 0.21 N ATOM 376 CZ ARG A 47 70.551 -6.917 -10.696 1.00 1.11 C ATOM 377 NH1 ARG A 47 71.042 -7.928 -11.370 1.00 2.22 N ATOM 378 NH2 ARG A 47 69.420 -7.071 -10.063 1.00 1.07 N ATOM 0 H ARG A 47 73.640 -2.544 -7.450 1.00 0.13 H new ATOM 0 HA ARG A 47 74.250 -1.882 -10.266 1.00 0.15 H new ATOM 0 HB2 ARG A 47 74.033 -4.309 -9.416 1.00 0.15 H new ATOM 0 HB3 ARG A 47 72.357 -3.961 -9.040 1.00 0.15 H new ATOM 0 HG2 ARG A 47 71.953 -3.341 -11.443 1.00 0.17 H new ATOM 0 HG3 ARG A 47 73.626 -3.707 -11.814 1.00 0.17 H new ATOM 0 HD2 ARG A 47 72.364 -5.697 -12.366 1.00 0.18 H new ATOM 0 HD3 ARG A 47 73.233 -6.063 -10.889 1.00 0.18 H new ATOM 0 HE ARG A 47 70.737 -4.984 -10.088 1.00 0.21 H new ATOM 0 HH11 ARG A 47 71.925 -7.827 -11.871 1.00 2.22 H new ATOM 0 HH12 ARG A 47 70.541 -8.816 -11.394 1.00 2.22 H new ATOM 0 HH21 ARG A 47 69.023 -6.295 -9.533 1.00 1.07 H new ATOM 0 HH22 ARG A 47 68.934 -7.967 -10.098 1.00 1.07 H new ATOM 392 N GLU A 48 71.376 -1.528 -8.669 1.00 0.14 N ATOM 393 CA GLU A 48 70.059 -0.905 -8.727 1.00 0.14 C ATOM 394 C GLU A 48 69.633 -0.379 -7.359 1.00 0.13 C ATOM 395 O GLU A 48 69.892 -1.011 -6.336 1.00 0.18 O ATOM 396 CB GLU A 48 69.040 -1.937 -9.217 1.00 0.16 C ATOM 397 CG GLU A 48 67.666 -1.279 -9.396 1.00 0.17 C ATOM 398 CD GLU A 48 66.594 -2.294 -9.811 1.00 0.61 C ATOM 399 OE1 GLU A 48 66.895 -3.474 -9.920 1.00 1.08 O ATOM 400 OE2 GLU A 48 65.469 -1.867 -10.016 1.00 0.59 O ATOM 0 H GLU A 48 71.556 -2.059 -7.817 1.00 0.14 H new ATOM 0 HA GLU A 48 70.105 -0.060 -9.414 1.00 0.14 H new ATOM 0 HB2 GLU A 48 69.372 -2.366 -10.162 1.00 0.16 H new ATOM 0 HB3 GLU A 48 68.969 -2.757 -8.502 1.00 0.16 H new ATOM 0 HG2 GLU A 48 67.369 -0.799 -8.463 1.00 0.17 H new ATOM 0 HG3 GLU A 48 67.735 -0.495 -10.150 1.00 0.17 H new ATOM 407 N ALA A 49 68.946 0.761 -7.357 1.00 0.12 N ATOM 408 CA ALA A 49 68.400 1.321 -6.123 1.00 0.13 C ATOM 409 C ALA A 49 66.937 1.721 -6.316 1.00 0.11 C ATOM 410 O ALA A 49 66.614 2.595 -7.121 1.00 0.12 O ATOM 411 CB ALA A 49 69.213 2.545 -5.698 1.00 0.18 C ATOM 0 H ALA A 49 68.755 1.313 -8.193 1.00 0.12 H new ATOM 0 HA ALA A 49 68.458 0.560 -5.345 1.00 0.13 H new ATOM 0 HB1 ALA A 49 68.798 2.955 -4.777 1.00 0.18 H new ATOM 0 HB2 ALA A 49 70.250 2.253 -5.531 1.00 0.18 H new ATOM 0 HB3 ALA A 49 69.171 3.300 -6.483 1.00 0.18 H new ATOM 417 N ARG A 50 66.053 1.045 -5.590 1.00 0.12 N ATOM 418 CA ARG A 50 64.636 1.385 -5.599 1.00 0.13 C ATOM 419 C ARG A 50 64.322 2.344 -4.454 1.00 0.16 C ATOM 420 O ARG A 50 64.729 2.105 -3.319 1.00 0.21 O ATOM 421 CB ARG A 50 63.804 0.112 -5.428 1.00 0.16 C ATOM 422 CG ARG A 50 64.023 -0.816 -6.625 1.00 0.16 C ATOM 423 CD ARG A 50 63.122 -2.044 -6.490 1.00 0.22 C ATOM 424 NE ARG A 50 63.466 -3.039 -7.511 1.00 1.33 N ATOM 425 CZ ARG A 50 62.939 -3.047 -8.744 1.00 2.05 C ATOM 426 NH1 ARG A 50 62.061 -2.155 -9.136 1.00 2.44 N ATOM 427 NH2 ARG A 50 63.312 -3.975 -9.583 1.00 2.82 N ATOM 0 H ARG A 50 66.294 0.258 -4.988 1.00 0.12 H new ATOM 0 HA ARG A 50 64.392 1.862 -6.548 1.00 0.13 H new ATOM 0 HB2 ARG A 50 64.086 -0.396 -4.506 1.00 0.16 H new ATOM 0 HB3 ARG A 50 62.748 0.366 -5.342 1.00 0.16 H new ATOM 0 HG2 ARG A 50 63.801 -0.289 -7.553 1.00 0.16 H new ATOM 0 HG3 ARG A 50 65.068 -1.122 -6.675 1.00 0.16 H new ATOM 0 HD2 ARG A 50 63.233 -2.478 -5.496 1.00 0.22 H new ATOM 0 HD3 ARG A 50 62.077 -1.751 -6.595 1.00 0.22 H new ATOM 0 HE ARG A 50 64.142 -3.764 -7.270 1.00 1.33 H new ATOM 0 HH11 ARG A 50 61.757 -1.423 -8.495 1.00 2.44 H new ATOM 0 HH12 ARG A 50 61.682 -2.194 -10.082 1.00 2.44 H new ATOM 0 HH21 ARG A 50 63.993 -4.678 -9.296 1.00 2.82 H new ATOM 0 HH22 ARG A 50 62.922 -3.997 -10.525 1.00 2.82 H new ATOM 441 N ILE A 51 63.550 3.386 -4.738 1.00 0.16 N ATOM 442 CA ILE A 51 63.191 4.370 -3.719 1.00 0.18 C ATOM 443 C ILE A 51 61.717 4.244 -3.338 1.00 0.13 C ATOM 444 O ILE A 51 60.830 4.341 -4.189 1.00 0.19 O ATOM 445 CB ILE A 51 63.475 5.783 -4.257 1.00 0.30 C ATOM 446 CG1 ILE A 51 64.956 5.901 -4.629 1.00 0.41 C ATOM 447 CG2 ILE A 51 63.139 6.839 -3.197 1.00 0.34 C ATOM 448 CD1 ILE A 51 65.199 7.218 -5.369 1.00 0.56 C ATOM 0 H ILE A 51 63.161 3.573 -5.662 1.00 0.16 H new ATOM 0 HA ILE A 51 63.789 4.188 -2.826 1.00 0.18 H new ATOM 0 HB ILE A 51 62.854 5.951 -5.137 1.00 0.30 H new ATOM 0 HG12 ILE A 51 65.571 5.859 -3.730 1.00 0.41 H new ATOM 0 HG13 ILE A 51 65.251 5.060 -5.257 1.00 0.41 H new ATOM 0 HG21 ILE A 51 63.346 7.832 -3.595 1.00 0.34 H new ATOM 0 HG22 ILE A 51 62.084 6.766 -2.933 1.00 0.34 H new ATOM 0 HG23 ILE A 51 63.748 6.670 -2.309 1.00 0.34 H new ATOM 0 HD11 ILE A 51 66.254 7.298 -5.632 1.00 0.56 H new ATOM 0 HD12 ILE A 51 64.596 7.242 -6.277 1.00 0.56 H new ATOM 0 HD13 ILE A 51 64.921 8.053 -4.726 1.00 0.56 H new ATOM 460 N ASN A 52 61.471 4.080 -2.043 1.00 0.17 N ATOM 461 CA ASN A 52 60.113 4.038 -1.517 1.00 0.18 C ATOM 462 C ASN A 52 60.071 4.766 -0.177 1.00 0.16 C ATOM 463 O ASN A 52 60.484 4.227 0.851 1.00 0.16 O ATOM 464 CB ASN A 52 59.674 2.584 -1.334 1.00 0.25 C ATOM 465 CG ASN A 52 58.165 2.511 -1.126 1.00 0.34 C ATOM 466 OD1 ASN A 52 57.700 2.347 0.001 1.00 0.88 O ATOM 467 ND2 ASN A 52 57.370 2.621 -2.155 1.00 0.76 N ATOM 0 H ASN A 52 62.198 3.974 -1.336 1.00 0.17 H new ATOM 0 HA ASN A 52 59.435 4.526 -2.217 1.00 0.18 H new ATOM 0 HB2 ASN A 52 59.956 1.998 -2.209 1.00 0.25 H new ATOM 0 HB3 ASN A 52 60.188 2.146 -0.478 1.00 0.25 H new ATOM 0 HD21 ASN A 52 56.359 2.571 -2.026 1.00 0.76 H new ATOM 0 HD22 ASN A 52 57.759 2.757 -3.088 1.00 0.76 H new ATOM 474 N GLY A 53 59.608 6.012 -0.196 1.00 0.17 N ATOM 475 CA GLY A 53 59.576 6.820 1.018 1.00 0.19 C ATOM 476 C GLY A 53 60.986 7.048 1.552 1.00 0.19 C ATOM 477 O GLY A 53 61.886 7.436 0.807 1.00 0.21 O ATOM 0 H GLY A 53 59.253 6.480 -1.030 1.00 0.17 H new ATOM 0 HA2 GLY A 53 59.101 7.779 0.810 1.00 0.19 H new ATOM 0 HA3 GLY A 53 58.971 6.322 1.776 1.00 0.19 H new ATOM 481 N ARG A 54 61.171 6.804 2.846 1.00 0.19 N ATOM 482 CA ARG A 54 62.484 6.974 3.471 1.00 0.20 C ATOM 483 C ARG A 54 63.389 5.743 3.305 1.00 0.20 C ATOM 484 O ARG A 54 64.572 5.803 3.641 1.00 0.21 O ATOM 485 CB ARG A 54 62.308 7.273 4.962 1.00 0.22 C ATOM 486 CG ARG A 54 63.587 7.896 5.526 1.00 0.24 C ATOM 487 CD ARG A 54 63.359 8.297 6.985 1.00 0.27 C ATOM 488 NE ARG A 54 63.224 7.102 7.823 1.00 0.25 N ATOM 489 CZ ARG A 54 62.631 7.106 9.028 1.00 0.38 C ATOM 490 NH1 ARG A 54 62.122 8.194 9.553 1.00 0.62 N ATOM 491 NH2 ARG A 54 62.562 5.990 9.700 1.00 0.41 N ATOM 0 H ARG A 54 60.436 6.490 3.480 1.00 0.19 H new ATOM 0 HA ARG A 54 62.972 7.807 2.964 1.00 0.20 H new ATOM 0 HB2 ARG A 54 61.468 7.952 5.108 1.00 0.22 H new ATOM 0 HB3 ARG A 54 62.073 6.355 5.500 1.00 0.22 H new ATOM 0 HG2 ARG A 54 64.411 7.186 5.457 1.00 0.24 H new ATOM 0 HG3 ARG A 54 63.869 8.769 4.938 1.00 0.24 H new ATOM 0 HD2 ARG A 54 64.192 8.905 7.337 1.00 0.27 H new ATOM 0 HD3 ARG A 54 62.461 8.910 7.065 1.00 0.27 H new ATOM 0 HE ARG A 54 63.600 6.221 7.473 1.00 0.25 H new ATOM 0 HH11 ARG A 54 62.169 9.076 9.043 1.00 0.62 H new ATOM 0 HH12 ARG A 54 61.679 8.158 10.471 1.00 0.62 H new ATOM 0 HH21 ARG A 54 62.955 5.134 9.309 1.00 0.41 H new ATOM 0 HH22 ARG A 54 62.115 5.974 10.617 1.00 0.41 H new ATOM 505 N GLU A 55 62.851 4.626 2.807 1.00 0.21 N ATOM 506 CA GLU A 55 63.634 3.401 2.681 1.00 0.23 C ATOM 507 C GLU A 55 64.031 3.160 1.229 1.00 0.21 C ATOM 508 O GLU A 55 63.253 3.411 0.310 1.00 0.23 O ATOM 509 CB GLU A 55 62.812 2.212 3.182 1.00 0.25 C ATOM 510 CG GLU A 55 62.474 2.411 4.664 1.00 0.93 C ATOM 511 CD GLU A 55 61.723 1.206 5.243 1.00 1.83 C ATOM 512 OE1 GLU A 55 61.310 0.339 4.487 1.00 2.29 O ATOM 513 OE2 GLU A 55 61.568 1.171 6.452 1.00 2.44 O ATOM 0 H GLU A 55 61.885 4.548 2.488 1.00 0.21 H new ATOM 0 HA GLU A 55 64.538 3.508 3.280 1.00 0.23 H new ATOM 0 HB2 GLU A 55 61.896 2.118 2.599 1.00 0.25 H new ATOM 0 HB3 GLU A 55 63.372 1.287 3.047 1.00 0.25 H new ATOM 0 HG2 GLU A 55 63.393 2.572 5.228 1.00 0.93 H new ATOM 0 HG3 GLU A 55 61.867 3.308 4.781 1.00 0.93 H new ATOM 520 N ILE A 56 65.256 2.687 1.026 1.00 0.18 N ATOM 521 CA ILE A 56 65.719 2.306 -0.304 1.00 0.17 C ATOM 522 C ILE A 56 66.053 0.818 -0.309 1.00 0.15 C ATOM 523 O ILE A 56 66.762 0.338 0.575 1.00 0.13 O ATOM 524 CB ILE A 56 66.969 3.111 -0.683 1.00 0.18 C ATOM 525 CG1 ILE A 56 66.666 4.610 -0.602 1.00 0.20 C ATOM 526 CG2 ILE A 56 67.398 2.768 -2.113 1.00 0.18 C ATOM 527 CD1 ILE A 56 67.959 5.409 -0.786 1.00 0.22 C ATOM 0 H ILE A 56 65.947 2.558 1.766 1.00 0.18 H new ATOM 0 HA ILE A 56 64.933 2.514 -1.030 1.00 0.17 H new ATOM 0 HB ILE A 56 67.771 2.859 0.011 1.00 0.18 H new ATOM 0 HG12 ILE A 56 65.944 4.887 -1.370 1.00 0.20 H new ATOM 0 HG13 ILE A 56 66.214 4.848 0.361 1.00 0.20 H new ATOM 0 HG21 ILE A 56 68.286 3.344 -2.374 1.00 0.18 H new ATOM 0 HG22 ILE A 56 67.623 1.704 -2.180 1.00 0.18 H new ATOM 0 HG23 ILE A 56 66.591 3.012 -2.804 1.00 0.18 H new ATOM 0 HD11 ILE A 56 67.739 6.475 -0.728 1.00 0.22 H new ATOM 0 HD12 ILE A 56 68.667 5.141 -0.002 1.00 0.22 H new ATOM 0 HD13 ILE A 56 68.392 5.181 -1.760 1.00 0.22 H new ATOM 539 N ASN A 57 65.547 0.092 -1.300 1.00 0.16 N ATOM 540 CA ASN A 57 65.886 -1.322 -1.443 1.00 0.16 C ATOM 541 C ASN A 57 66.932 -1.463 -2.540 1.00 0.15 C ATOM 542 O ASN A 57 66.753 -0.946 -3.638 1.00 0.17 O ATOM 543 CB ASN A 57 64.640 -2.135 -1.800 1.00 0.19 C ATOM 544 CG ASN A 57 63.588 -1.989 -0.706 1.00 0.24 C ATOM 545 OD1 ASN A 57 63.940 -2.112 0.545 1.00 1.23 O flip ATOM 546 ND2 ASN A 57 62.416 -1.756 -0.998 1.00 0.96 N flip ATOM 0 H ASN A 57 64.908 0.452 -2.009 1.00 0.16 H new ATOM 0 HA ASN A 57 66.282 -1.701 -0.500 1.00 0.16 H new ATOM 0 HB2 ASN A 57 64.235 -1.794 -2.753 1.00 0.19 H new ATOM 0 HB3 ASN A 57 64.904 -3.185 -1.923 1.00 0.19 H new ATOM 0 HD21 ASN A 57 62.143 -1.660 -1.976 1.00 0.96 H new ATOM 0 HD22 ASN A 57 61.717 -1.658 -0.262 1.00 0.96 H new ATOM 553 N VAL A 58 68.023 -2.164 -2.252 1.00 0.14 N ATOM 554 CA VAL A 58 69.185 -2.144 -3.140 1.00 0.13 C ATOM 555 C VAL A 58 69.598 -3.558 -3.544 1.00 0.11 C ATOM 556 O VAL A 58 69.578 -4.481 -2.730 1.00 0.10 O ATOM 557 CB VAL A 58 70.363 -1.456 -2.435 1.00 0.14 C ATOM 558 CG1 VAL A 58 71.543 -1.318 -3.405 1.00 0.15 C ATOM 559 CG2 VAL A 58 69.962 -0.058 -1.946 1.00 0.16 C ATOM 0 H VAL A 58 68.130 -2.747 -1.422 1.00 0.14 H new ATOM 0 HA VAL A 58 68.912 -1.593 -4.040 1.00 0.13 H new ATOM 0 HB VAL A 58 70.650 -2.068 -1.580 1.00 0.14 H new ATOM 0 HG11 VAL A 58 72.375 -0.829 -2.898 1.00 0.15 H new ATOM 0 HG12 VAL A 58 71.854 -2.307 -3.743 1.00 0.15 H new ATOM 0 HG13 VAL A 58 71.240 -0.720 -4.264 1.00 0.15 H new ATOM 0 HG21 VAL A 58 70.811 0.411 -1.450 1.00 0.16 H new ATOM 0 HG22 VAL A 58 69.657 0.551 -2.797 1.00 0.16 H new ATOM 0 HG23 VAL A 58 69.133 -0.142 -1.244 1.00 0.16 H new ATOM 569 N THR A 59 69.983 -3.700 -4.809 1.00 0.12 N ATOM 570 CA THR A 59 70.547 -4.952 -5.305 1.00 0.12 C ATOM 571 C THR A 59 71.984 -4.717 -5.767 1.00 0.14 C ATOM 572 O THR A 59 72.257 -3.776 -6.510 1.00 0.15 O ATOM 573 CB THR A 59 69.704 -5.468 -6.478 1.00 0.15 C ATOM 574 OG1 THR A 59 68.359 -5.633 -6.052 1.00 0.15 O ATOM 575 CG2 THR A 59 70.250 -6.809 -6.977 1.00 0.17 C ATOM 0 H THR A 59 69.915 -2.963 -5.510 1.00 0.12 H new ATOM 0 HA THR A 59 70.542 -5.693 -4.506 1.00 0.12 H new ATOM 0 HB THR A 59 69.749 -4.745 -7.293 1.00 0.15 H new ATOM 0 HG1 THR A 59 68.342 -5.839 -5.094 1.00 0.15 H new ATOM 0 HG21 THR A 59 69.642 -7.163 -7.809 1.00 0.17 H new ATOM 0 HG22 THR A 59 71.280 -6.681 -7.309 1.00 0.17 H new ATOM 0 HG23 THR A 59 70.217 -7.539 -6.168 1.00 0.17 H new ATOM 583 N LYS A 60 72.901 -5.561 -5.303 1.00 0.15 N ATOM 584 CA LYS A 60 74.299 -5.465 -5.716 1.00 0.20 C ATOM 585 C LYS A 60 74.553 -6.267 -6.988 1.00 0.24 C ATOM 586 O LYS A 60 73.788 -7.167 -7.331 1.00 0.24 O ATOM 587 CB LYS A 60 75.212 -6.007 -4.614 1.00 0.21 C ATOM 588 CG LYS A 60 75.123 -5.121 -3.369 1.00 0.87 C ATOM 589 CD LYS A 60 76.131 -5.618 -2.329 1.00 0.89 C ATOM 590 CE LYS A 60 75.981 -4.815 -1.037 1.00 1.70 C ATOM 591 NZ LYS A 60 77.228 -4.937 -0.230 1.00 1.91 N ATOM 0 H LYS A 60 72.704 -6.315 -4.645 1.00 0.15 H new ATOM 0 HA LYS A 60 74.515 -4.413 -5.904 1.00 0.20 H new ATOM 0 HB2 LYS A 60 74.925 -7.028 -4.364 1.00 0.21 H new ATOM 0 HB3 LYS A 60 76.242 -6.044 -4.970 1.00 0.21 H new ATOM 0 HG2 LYS A 60 75.332 -4.084 -3.630 1.00 0.87 H new ATOM 0 HG3 LYS A 60 74.114 -5.149 -2.958 1.00 0.87 H new ATOM 0 HD2 LYS A 60 75.970 -6.678 -2.130 1.00 0.89 H new ATOM 0 HD3 LYS A 60 77.145 -5.517 -2.715 1.00 0.89 H new ATOM 0 HE2 LYS A 60 75.785 -3.768 -1.267 1.00 1.70 H new ATOM 0 HE3 LYS A 60 75.128 -5.181 -0.466 1.00 1.70 H new ATOM 0 HZ1 LYS A 60 77.354 -4.080 0.345 1.00 1.91 H new ATOM 0 HZ2 LYS A 60 77.158 -5.766 0.394 1.00 1.91 H new ATOM 0 HZ3 LYS A 60 78.043 -5.051 -0.866 1.00 1.91 H new ATOM 605 N LYS A 61 75.660 -5.971 -7.662 1.00 0.31 N ATOM 606 CA LYS A 61 76.067 -6.757 -8.828 1.00 0.36 C ATOM 607 C LYS A 61 76.138 -8.252 -8.505 1.00 0.33 C ATOM 608 O LYS A 61 75.890 -9.088 -9.375 1.00 0.35 O ATOM 609 CB LYS A 61 77.441 -6.291 -9.320 1.00 0.46 C ATOM 610 CG LYS A 61 77.396 -4.817 -9.729 1.00 1.13 C ATOM 611 CD LYS A 61 76.550 -4.652 -10.994 1.00 1.08 C ATOM 612 CE LYS A 61 76.657 -3.209 -11.493 1.00 2.17 C ATOM 613 NZ LYS A 61 75.984 -3.090 -12.817 1.00 2.43 N ATOM 0 H LYS A 61 76.287 -5.202 -7.427 1.00 0.31 H new ATOM 0 HA LYS A 61 75.316 -6.604 -9.603 1.00 0.36 H new ATOM 0 HB2 LYS A 61 78.182 -6.433 -8.534 1.00 0.46 H new ATOM 0 HB3 LYS A 61 77.755 -6.900 -10.168 1.00 0.46 H new ATOM 0 HG2 LYS A 61 76.976 -4.219 -8.920 1.00 1.13 H new ATOM 0 HG3 LYS A 61 78.407 -4.449 -9.906 1.00 1.13 H new ATOM 0 HD2 LYS A 61 76.892 -5.342 -11.766 1.00 1.08 H new ATOM 0 HD3 LYS A 61 75.509 -4.899 -10.784 1.00 1.08 H new ATOM 0 HE2 LYS A 61 76.195 -2.530 -10.776 1.00 2.17 H new ATOM 0 HE3 LYS A 61 77.704 -2.919 -11.578 1.00 2.17 H new ATOM 0 HZ1 LYS A 61 76.645 -2.679 -13.507 1.00 2.43 H new ATOM 0 HZ2 LYS A 61 75.687 -4.032 -13.142 1.00 2.43 H new ATOM 0 HZ3 LYS A 61 75.149 -2.476 -12.728 1.00 2.43 H new ATOM 627 N ASP A 62 76.474 -8.589 -7.263 1.00 0.29 N ATOM 628 CA ASP A 62 76.649 -9.991 -6.876 1.00 0.30 C ATOM 629 C ASP A 62 75.326 -10.689 -6.532 1.00 0.28 C ATOM 630 O ASP A 62 75.338 -11.766 -5.937 1.00 0.30 O ATOM 631 CB ASP A 62 77.592 -10.070 -5.674 1.00 0.32 C ATOM 632 CG ASP A 62 78.157 -11.480 -5.535 1.00 0.40 C ATOM 633 OD1 ASP A 62 79.197 -11.738 -6.117 1.00 1.11 O ATOM 634 OD2 ASP A 62 77.542 -12.280 -4.851 1.00 0.81 O ATOM 0 H ASP A 62 76.630 -7.918 -6.510 1.00 0.29 H new ATOM 0 HA ASP A 62 77.070 -10.511 -7.736 1.00 0.30 H new ATOM 0 HB2 ASP A 62 78.406 -9.355 -5.794 1.00 0.32 H new ATOM 0 HB3 ASP A 62 77.057 -9.794 -4.765 1.00 0.32 H new ATOM 639 N SER A 63 74.187 -10.091 -6.894 1.00 0.26 N ATOM 640 CA SER A 63 72.868 -10.687 -6.641 1.00 0.28 C ATOM 641 C SER A 63 72.458 -10.657 -5.162 1.00 0.24 C ATOM 642 O SER A 63 71.340 -11.054 -4.835 1.00 0.26 O ATOM 643 CB SER A 63 72.810 -12.132 -7.150 1.00 0.36 C ATOM 644 OG SER A 63 71.452 -12.529 -7.275 1.00 1.09 O ATOM 0 H SER A 63 74.151 -9.188 -7.367 1.00 0.26 H new ATOM 0 HA SER A 63 72.159 -10.068 -7.191 1.00 0.28 H new ATOM 0 HB2 SER A 63 73.315 -12.212 -8.113 1.00 0.36 H new ATOM 0 HB3 SER A 63 73.333 -12.794 -6.460 1.00 0.36 H new ATOM 0 HG SER A 63 70.942 -12.197 -6.507 1.00 1.09 H new ATOM 650 N ASN A 64 73.338 -10.198 -4.270 1.00 0.20 N ATOM 651 CA ASN A 64 72.986 -10.078 -2.858 1.00 0.18 C ATOM 652 C ASN A 64 72.039 -8.900 -2.659 1.00 0.15 C ATOM 653 O ASN A 64 72.214 -7.849 -3.275 1.00 0.14 O ATOM 654 CB ASN A 64 74.250 -9.866 -2.022 1.00 0.19 C ATOM 655 CG ASN A 64 75.210 -11.034 -2.221 1.00 0.24 C ATOM 656 OD1 ASN A 64 76.404 -10.827 -2.434 1.00 0.85 O ATOM 657 ND2 ASN A 64 74.756 -12.257 -2.163 1.00 0.87 N ATOM 0 H ASN A 64 74.288 -9.907 -4.499 1.00 0.20 H new ATOM 0 HA ASN A 64 72.493 -10.995 -2.537 1.00 0.18 H new ATOM 0 HB2 ASN A 64 74.735 -8.933 -2.311 1.00 0.19 H new ATOM 0 HB3 ASN A 64 73.988 -9.776 -0.968 1.00 0.19 H new ATOM 0 HD21 ASN A 64 75.392 -13.044 -2.294 1.00 0.87 H new ATOM 0 HD22 ASN A 64 73.766 -12.426 -1.986 1.00 0.87 H new ATOM 664 N ARG A 65 71.032 -9.074 -1.806 1.00 0.15 N ATOM 665 CA ARG A 65 70.050 -8.017 -1.574 1.00 0.14 C ATOM 666 C ARG A 65 70.160 -7.461 -0.158 1.00 0.12 C ATOM 667 O ARG A 65 70.437 -8.187 0.800 1.00 0.14 O ATOM 668 CB ARG A 65 68.639 -8.573 -1.784 1.00 0.18 C ATOM 669 CG ARG A 65 68.471 -9.009 -3.241 1.00 0.21 C ATOM 670 CD ARG A 65 67.048 -9.525 -3.458 1.00 0.51 C ATOM 671 NE ARG A 65 66.090 -8.419 -3.370 1.00 1.47 N ATOM 672 CZ ARG A 65 65.891 -7.532 -4.357 1.00 2.00 C ATOM 673 NH1 ARG A 65 66.548 -7.586 -5.490 1.00 2.52 N ATOM 674 NH2 ARG A 65 65.014 -6.582 -4.183 1.00 2.51 N ATOM 0 H ARG A 65 70.875 -9.927 -1.269 1.00 0.15 H new ATOM 0 HA ARG A 65 70.248 -7.211 -2.280 1.00 0.14 H new ATOM 0 HB2 ARG A 65 68.468 -9.419 -1.119 1.00 0.18 H new ATOM 0 HB3 ARG A 65 67.897 -7.815 -1.533 1.00 0.18 H new ATOM 0 HG2 ARG A 65 68.671 -8.170 -3.908 1.00 0.21 H new ATOM 0 HG3 ARG A 65 69.193 -9.789 -3.484 1.00 0.21 H new ATOM 0 HD2 ARG A 65 66.972 -10.005 -4.434 1.00 0.51 H new ATOM 0 HD3 ARG A 65 66.810 -10.282 -2.711 1.00 0.51 H new ATOM 0 HE ARG A 65 65.546 -8.318 -2.513 1.00 1.47 H new ATOM 0 HH11 ARG A 65 67.238 -8.321 -5.645 1.00 2.52 H new ATOM 0 HH12 ARG A 65 66.369 -6.893 -6.217 1.00 2.52 H new ATOM 0 HH21 ARG A 65 64.493 -6.523 -3.308 1.00 2.51 H new ATOM 0 HH22 ARG A 65 64.849 -5.899 -4.922 1.00 2.51 H new ATOM 688 N TYR A 66 69.917 -6.161 -0.030 1.00 0.10 N ATOM 689 CA TYR A 66 69.935 -5.520 1.278 1.00 0.10 C ATOM 690 C TYR A 66 69.019 -4.301 1.305 1.00 0.09 C ATOM 691 O TYR A 66 68.590 -3.810 0.262 1.00 0.10 O ATOM 692 CB TYR A 66 71.367 -5.125 1.654 1.00 0.10 C ATOM 693 CG TYR A 66 71.941 -3.974 0.859 1.00 0.09 C ATOM 694 CD1 TYR A 66 71.719 -2.656 1.274 1.00 0.09 C ATOM 695 CD2 TYR A 66 72.721 -4.228 -0.275 1.00 0.12 C ATOM 696 CE1 TYR A 66 72.279 -1.591 0.557 1.00 0.12 C ATOM 697 CE2 TYR A 66 73.276 -3.164 -0.996 1.00 0.15 C ATOM 698 CZ TYR A 66 73.058 -1.846 -0.579 1.00 0.15 C ATOM 699 OH TYR A 66 73.611 -0.798 -1.284 1.00 0.19 O ATOM 0 H TYR A 66 69.707 -5.536 -0.808 1.00 0.10 H new ATOM 0 HA TYR A 66 69.563 -6.234 2.013 1.00 0.10 H new ATOM 0 HB2 TYR A 66 71.390 -4.864 2.712 1.00 0.10 H new ATOM 0 HB3 TYR A 66 72.013 -5.993 1.526 1.00 0.10 H new ATOM 0 HD1 TYR A 66 71.115 -2.460 2.148 1.00 0.09 H new ATOM 0 HD2 TYR A 66 72.895 -5.245 -0.594 1.00 0.12 H new ATOM 0 HE1 TYR A 66 72.110 -0.574 0.880 1.00 0.12 H new ATOM 0 HE2 TYR A 66 73.873 -3.360 -1.874 1.00 0.15 H new ATOM 0 HH TYR A 66 72.978 -0.050 -1.308 1.00 0.19 H new ATOM 709 N THR A 67 68.727 -3.819 2.508 1.00 0.09 N ATOM 710 CA THR A 67 67.874 -2.647 2.678 1.00 0.10 C ATOM 711 C THR A 67 68.605 -1.583 3.489 1.00 0.09 C ATOM 712 O THR A 67 69.233 -1.882 4.505 1.00 0.10 O ATOM 713 CB THR A 67 66.581 -3.043 3.396 1.00 0.12 C ATOM 714 OG1 THR A 67 65.958 -4.107 2.692 1.00 0.14 O ATOM 715 CG2 THR A 67 65.635 -1.841 3.450 1.00 0.14 C ATOM 0 H THR A 67 69.068 -4.222 3.381 1.00 0.09 H new ATOM 0 HA THR A 67 67.630 -2.243 1.695 1.00 0.10 H new ATOM 0 HB THR A 67 66.813 -3.365 4.411 1.00 0.12 H new ATOM 0 HG1 THR A 67 65.131 -4.363 3.151 1.00 0.14 H new ATOM 0 HG21 THR A 67 64.715 -2.125 3.961 1.00 0.14 H new ATOM 0 HG22 THR A 67 66.114 -1.025 3.991 1.00 0.14 H new ATOM 0 HG23 THR A 67 65.401 -1.516 2.436 1.00 0.14 H new ATOM 723 N THR A 68 68.520 -0.336 3.035 1.00 0.09 N ATOM 724 CA THR A 68 69.180 0.769 3.729 1.00 0.09 C ATOM 725 C THR A 68 68.172 1.855 4.091 1.00 0.11 C ATOM 726 O THR A 68 67.261 2.150 3.319 1.00 0.14 O ATOM 727 CB THR A 68 70.281 1.355 2.841 1.00 0.10 C ATOM 728 OG1 THR A 68 70.917 2.426 3.522 1.00 0.11 O ATOM 729 CG2 THR A 68 69.681 1.863 1.527 1.00 0.12 C ATOM 0 H THR A 68 68.006 -0.065 2.197 1.00 0.09 H new ATOM 0 HA THR A 68 69.623 0.387 4.649 1.00 0.09 H new ATOM 0 HB THR A 68 71.013 0.578 2.618 1.00 0.10 H new ATOM 0 HG1 THR A 68 71.248 2.112 4.389 1.00 0.11 H new ATOM 0 HG21 THR A 68 70.472 2.278 0.902 1.00 0.12 H new ATOM 0 HG22 THR A 68 69.200 1.037 1.003 1.00 0.12 H new ATOM 0 HG23 THR A 68 68.943 2.636 1.739 1.00 0.12 H new ATOM 737 N TYR A 69 68.343 2.452 5.267 1.00 0.09 N ATOM 738 CA TYR A 69 67.452 3.521 5.707 1.00 0.10 C ATOM 739 C TYR A 69 68.147 4.872 5.580 1.00 0.10 C ATOM 740 O TYR A 69 69.327 4.999 5.909 1.00 0.09 O ATOM 741 CB TYR A 69 67.050 3.293 7.166 1.00 0.12 C ATOM 742 CG TYR A 69 66.403 1.949 7.407 1.00 0.16 C ATOM 743 CD1 TYR A 69 65.015 1.807 7.293 1.00 0.16 C ATOM 744 CD2 TYR A 69 67.195 0.844 7.743 1.00 0.26 C ATOM 745 CE1 TYR A 69 64.419 0.561 7.517 1.00 0.20 C ATOM 746 CE2 TYR A 69 66.598 -0.403 7.968 1.00 0.30 C ATOM 747 CZ TYR A 69 65.210 -0.544 7.853 1.00 0.24 C ATOM 748 OH TYR A 69 64.622 -1.773 8.074 1.00 0.29 O ATOM 0 H TYR A 69 69.084 2.216 5.928 1.00 0.09 H new ATOM 0 HA TYR A 69 66.562 3.516 5.077 1.00 0.10 H new ATOM 0 HB2 TYR A 69 67.935 3.380 7.797 1.00 0.12 H new ATOM 0 HB3 TYR A 69 66.361 4.080 7.473 1.00 0.12 H new ATOM 0 HD1 TYR A 69 64.404 2.659 7.032 1.00 0.16 H new ATOM 0 HD2 TYR A 69 68.266 0.953 7.829 1.00 0.26 H new ATOM 0 HE1 TYR A 69 63.348 0.452 7.431 1.00 0.20 H new ATOM 0 HE2 TYR A 69 67.208 -1.255 8.230 1.00 0.30 H new ATOM 0 HH TYR A 69 63.809 -1.849 7.531 1.00 0.29 H new ATOM 758 N ILE A 70 67.419 5.879 5.104 1.00 0.12 N ATOM 759 CA ILE A 70 67.995 7.216 4.960 1.00 0.13 C ATOM 760 C ILE A 70 67.623 8.067 6.183 1.00 0.13 C ATOM 761 O ILE A 70 66.431 8.317 6.384 1.00 0.16 O ATOM 762 CB ILE A 70 67.460 7.927 3.707 1.00 0.17 C ATOM 763 CG1 ILE A 70 67.490 7.013 2.471 1.00 0.18 C ATOM 764 CG2 ILE A 70 68.338 9.145 3.423 1.00 0.19 C ATOM 765 CD1 ILE A 70 66.733 7.677 1.317 1.00 0.34 C ATOM 0 H ILE A 70 66.444 5.799 4.815 1.00 0.12 H new ATOM 0 HA ILE A 70 69.076 7.103 4.873 1.00 0.13 H new ATOM 0 HB ILE A 70 66.426 8.212 3.898 1.00 0.17 H new ATOM 0 HG12 ILE A 70 68.521 6.817 2.177 1.00 0.18 H new ATOM 0 HG13 ILE A 70 67.038 6.050 2.708 1.00 0.18 H new ATOM 0 HG21 ILE A 70 67.970 9.660 2.536 1.00 0.19 H new ATOM 0 HG22 ILE A 70 68.306 9.823 4.276 1.00 0.19 H new ATOM 0 HG23 ILE A 70 69.365 8.822 3.255 1.00 0.19 H new ATOM 0 HD11 ILE A 70 66.757 7.026 0.443 1.00 0.34 H new ATOM 0 HD12 ILE A 70 65.698 7.850 1.612 1.00 0.34 H new ATOM 0 HD13 ILE A 70 67.204 8.629 1.073 1.00 0.34 H new ATOM 777 N PRO A 71 68.559 8.519 6.999 1.00 0.13 N ATOM 778 CA PRO A 71 68.208 9.343 8.200 1.00 0.14 C ATOM 779 C PRO A 71 67.365 10.564 7.831 1.00 0.14 C ATOM 780 O PRO A 71 66.406 10.900 8.526 1.00 0.14 O ATOM 781 CB PRO A 71 69.557 9.754 8.810 1.00 0.16 C ATOM 782 CG PRO A 71 70.594 9.422 7.792 1.00 0.18 C ATOM 783 CD PRO A 71 70.016 8.304 6.929 1.00 0.16 C ATOM 0 HA PRO A 71 67.596 8.780 8.905 1.00 0.14 H new ATOM 0 HB2 PRO A 71 69.569 10.818 9.045 1.00 0.16 H new ATOM 0 HB3 PRO A 71 69.742 9.219 9.742 1.00 0.16 H new ATOM 0 HG2 PRO A 71 70.835 10.295 7.185 1.00 0.18 H new ATOM 0 HG3 PRO A 71 71.519 9.102 8.271 1.00 0.18 H new ATOM 0 HD2 PRO A 71 70.380 8.363 5.903 1.00 0.16 H new ATOM 0 HD3 PRO A 71 70.294 7.321 7.310 1.00 0.16 H new ATOM 791 N VAL A 72 67.727 11.221 6.734 1.00 0.16 N ATOM 792 CA VAL A 72 66.966 12.363 6.242 1.00 0.19 C ATOM 793 C VAL A 72 66.886 12.308 4.718 1.00 0.21 C ATOM 794 O VAL A 72 67.822 11.852 4.061 1.00 0.30 O ATOM 795 CB VAL A 72 67.621 13.670 6.710 1.00 0.20 C ATOM 796 CG1 VAL A 72 69.038 13.786 6.140 1.00 1.34 C ATOM 797 CG2 VAL A 72 66.786 14.864 6.239 1.00 1.40 C ATOM 0 H VAL A 72 68.542 10.982 6.169 1.00 0.16 H new ATOM 0 HA VAL A 72 65.953 12.327 6.644 1.00 0.19 H new ATOM 0 HB VAL A 72 67.673 13.666 7.799 1.00 0.20 H new ATOM 0 HG11 VAL A 72 69.492 14.717 6.479 1.00 1.34 H new ATOM 0 HG12 VAL A 72 69.638 12.944 6.484 1.00 1.34 H new ATOM 0 HG13 VAL A 72 68.994 13.780 5.051 1.00 1.34 H new ATOM 0 HG21 VAL A 72 67.254 15.790 6.573 1.00 1.40 H new ATOM 0 HG22 VAL A 72 66.727 14.860 5.151 1.00 1.40 H new ATOM 0 HG23 VAL A 72 65.782 14.794 6.657 1.00 1.40 H new ATOM 807 N GLN A 73 65.773 12.777 4.158 1.00 0.34 N ATOM 808 CA GLN A 73 65.589 12.732 2.710 1.00 0.41 C ATOM 809 C GLN A 73 66.717 13.480 2.007 1.00 0.28 C ATOM 810 O GLN A 73 67.021 14.625 2.344 1.00 0.37 O ATOM 811 CB GLN A 73 64.244 13.357 2.335 1.00 0.66 C ATOM 812 CG GLN A 73 63.107 12.511 2.912 1.00 1.37 C ATOM 813 CD GLN A 73 61.755 13.162 2.626 1.00 1.56 C ATOM 814 OE1 GLN A 73 61.681 14.352 2.319 1.00 1.56 O ATOM 815 NE2 GLN A 73 60.669 12.442 2.709 1.00 2.32 N ATOM 0 H GLN A 73 64.996 13.187 4.676 1.00 0.34 H new ATOM 0 HA GLN A 73 65.604 11.690 2.390 1.00 0.41 H new ATOM 0 HB2 GLN A 73 64.185 14.375 2.720 1.00 0.66 H new ATOM 0 HB3 GLN A 73 64.150 13.420 1.251 1.00 0.66 H new ATOM 0 HG2 GLN A 73 63.134 11.511 2.479 1.00 1.37 H new ATOM 0 HG3 GLN A 73 63.241 12.396 3.988 1.00 1.37 H new ATOM 0 HE21 GLN A 73 60.729 11.456 2.963 1.00 2.32 H new ATOM 0 HE22 GLN A 73 59.761 12.866 2.520 1.00 2.32 H new ATOM 824 N ASP A 74 67.332 12.824 1.027 1.00 0.27 N ATOM 825 CA ASP A 74 68.470 13.402 0.314 1.00 0.39 C ATOM 826 C ASP A 74 68.152 13.560 -1.177 1.00 0.34 C ATOM 827 O ASP A 74 68.388 12.632 -1.953 1.00 0.32 O ATOM 828 CB ASP A 74 69.686 12.487 0.497 1.00 0.60 C ATOM 829 CG ASP A 74 70.975 13.301 0.461 1.00 1.00 C ATOM 830 OD1 ASP A 74 71.115 14.113 -0.438 1.00 1.52 O ATOM 831 OD2 ASP A 74 71.802 13.097 1.335 1.00 1.61 O ATOM 0 H ASP A 74 67.063 11.893 0.708 1.00 0.27 H new ATOM 0 HA ASP A 74 68.684 14.390 0.721 1.00 0.39 H new ATOM 0 HB2 ASP A 74 69.610 11.956 1.446 1.00 0.60 H new ATOM 0 HB3 ASP A 74 69.703 11.733 -0.290 1.00 0.60 H new ATOM 836 N PRO A 75 67.610 14.683 -1.599 1.00 0.36 N ATOM 837 CA PRO A 75 67.336 14.917 -3.054 1.00 0.36 C ATOM 838 C PRO A 75 68.601 14.818 -3.905 1.00 0.29 C ATOM 839 O PRO A 75 68.547 14.426 -5.071 1.00 0.30 O ATOM 840 CB PRO A 75 66.766 16.338 -3.102 1.00 0.47 C ATOM 841 CG PRO A 75 66.223 16.577 -1.737 1.00 0.53 C ATOM 842 CD PRO A 75 67.172 15.843 -0.795 1.00 0.45 C ATOM 0 HA PRO A 75 66.658 14.166 -3.460 1.00 0.36 H new ATOM 0 HB2 PRO A 75 67.538 17.065 -3.353 1.00 0.47 H new ATOM 0 HB3 PRO A 75 65.986 16.426 -3.859 1.00 0.47 H new ATOM 0 HG2 PRO A 75 66.187 17.642 -1.508 1.00 0.53 H new ATOM 0 HG3 PRO A 75 65.206 16.197 -1.646 1.00 0.53 H new ATOM 0 HD2 PRO A 75 68.013 16.470 -0.501 1.00 0.45 H new ATOM 0 HD3 PRO A 75 66.670 15.532 0.121 1.00 0.45 H new ATOM 850 N LYS A 76 69.739 15.174 -3.314 1.00 0.26 N ATOM 851 CA LYS A 76 71.020 15.094 -4.013 1.00 0.26 C ATOM 852 C LYS A 76 71.372 13.652 -4.391 1.00 0.22 C ATOM 853 O LYS A 76 72.042 13.412 -5.397 1.00 0.22 O ATOM 854 CB LYS A 76 72.129 15.689 -3.144 1.00 0.28 C ATOM 855 CG LYS A 76 73.431 15.760 -3.947 1.00 0.36 C ATOM 856 CD LYS A 76 74.557 16.280 -3.051 1.00 0.82 C ATOM 857 CE LYS A 76 75.816 16.502 -3.890 1.00 0.97 C ATOM 858 NZ LYS A 76 76.491 15.196 -4.131 1.00 1.84 N ATOM 0 H LYS A 76 69.801 15.520 -2.356 1.00 0.26 H new ATOM 0 HA LYS A 76 70.930 15.668 -4.935 1.00 0.26 H new ATOM 0 HB2 LYS A 76 71.844 16.685 -2.806 1.00 0.28 H new ATOM 0 HB3 LYS A 76 72.273 15.079 -2.253 1.00 0.28 H new ATOM 0 HG2 LYS A 76 73.686 14.773 -4.334 1.00 0.36 H new ATOM 0 HG3 LYS A 76 73.304 16.417 -4.808 1.00 0.36 H new ATOM 0 HD2 LYS A 76 74.256 17.213 -2.575 1.00 0.82 H new ATOM 0 HD3 LYS A 76 74.760 15.566 -2.253 1.00 0.82 H new ATOM 0 HE2 LYS A 76 75.555 16.969 -4.840 1.00 0.97 H new ATOM 0 HE3 LYS A 76 76.493 17.184 -3.375 1.00 0.97 H new ATOM 0 HZ1 LYS A 76 77.347 15.348 -4.702 1.00 1.84 H new ATOM 0 HZ2 LYS A 76 76.753 14.768 -3.220 1.00 1.84 H new ATOM 0 HZ3 LYS A 76 75.844 14.560 -4.639 1.00 1.84 H new ATOM 872 N LEU A 77 70.916 12.689 -3.592 1.00 0.20 N ATOM 873 CA LEU A 77 71.259 11.290 -3.825 1.00 0.20 C ATOM 874 C LEU A 77 70.867 10.861 -5.237 1.00 0.19 C ATOM 875 O LEU A 77 71.589 10.103 -5.881 1.00 0.19 O ATOM 876 CB LEU A 77 70.547 10.403 -2.801 1.00 0.23 C ATOM 877 CG LEU A 77 71.021 8.956 -2.949 1.00 0.25 C ATOM 878 CD1 LEU A 77 72.468 8.840 -2.465 1.00 0.26 C ATOM 879 CD2 LEU A 77 70.130 8.039 -2.109 1.00 0.27 C ATOM 0 H LEU A 77 70.314 12.851 -2.785 1.00 0.20 H new ATOM 0 HA LEU A 77 72.338 11.179 -3.717 1.00 0.20 H new ATOM 0 HB2 LEU A 77 70.752 10.761 -1.792 1.00 0.23 H new ATOM 0 HB3 LEU A 77 69.468 10.458 -2.946 1.00 0.23 H new ATOM 0 HG LEU A 77 70.963 8.661 -3.997 1.00 0.25 H new ATOM 0 HD11 LEU A 77 72.805 7.809 -2.571 1.00 0.26 H new ATOM 0 HD12 LEU A 77 73.105 9.493 -3.062 1.00 0.26 H new ATOM 0 HD13 LEU A 77 72.526 9.135 -1.417 1.00 0.26 H new ATOM 0 HD21 LEU A 77 70.467 7.008 -2.214 1.00 0.27 H new ATOM 0 HD22 LEU A 77 70.188 8.335 -1.062 1.00 0.27 H new ATOM 0 HD23 LEU A 77 69.099 8.120 -2.452 1.00 0.27 H new ATOM 891 N LEU A 78 69.738 11.367 -5.726 1.00 0.20 N ATOM 892 CA LEU A 78 69.265 10.997 -7.055 1.00 0.24 C ATOM 893 C LEU A 78 70.313 11.354 -8.104 1.00 0.21 C ATOM 894 O LEU A 78 70.671 10.536 -8.953 1.00 0.22 O ATOM 895 CB LEU A 78 67.959 11.731 -7.369 1.00 0.31 C ATOM 896 CG LEU A 78 66.904 11.395 -6.312 1.00 0.37 C ATOM 897 CD1 LEU A 78 65.641 12.216 -6.575 1.00 0.45 C ATOM 898 CD2 LEU A 78 66.559 9.904 -6.383 1.00 0.47 C ATOM 0 H LEU A 78 69.140 12.027 -5.228 1.00 0.20 H new ATOM 0 HA LEU A 78 69.089 9.921 -7.075 1.00 0.24 H new ATOM 0 HB2 LEU A 78 68.133 12.807 -7.392 1.00 0.31 H new ATOM 0 HB3 LEU A 78 67.600 11.445 -8.357 1.00 0.31 H new ATOM 0 HG LEU A 78 67.298 11.631 -5.323 1.00 0.37 H new ATOM 0 HD11 LEU A 78 64.889 11.978 -5.823 1.00 0.45 H new ATOM 0 HD12 LEU A 78 65.880 13.278 -6.525 1.00 0.45 H new ATOM 0 HD13 LEU A 78 65.252 11.978 -7.565 1.00 0.45 H new ATOM 0 HD21 LEU A 78 65.808 9.668 -5.629 1.00 0.47 H new ATOM 0 HD22 LEU A 78 66.167 9.668 -7.372 1.00 0.47 H new ATOM 0 HD23 LEU A 78 67.456 9.314 -6.198 1.00 0.47 H new ATOM 910 N ASP A 79 70.839 12.569 -8.010 1.00 0.20 N ATOM 911 CA ASP A 79 71.825 13.036 -8.979 1.00 0.23 C ATOM 912 C ASP A 79 73.063 12.147 -8.957 1.00 0.22 C ATOM 913 O ASP A 79 73.611 11.808 -10.006 1.00 0.25 O ATOM 914 CB ASP A 79 72.221 14.482 -8.670 1.00 0.24 C ATOM 915 CG ASP A 79 71.021 15.413 -8.830 1.00 0.87 C ATOM 916 OD1 ASP A 79 70.170 15.126 -9.657 1.00 1.83 O ATOM 917 OD2 ASP A 79 70.971 16.403 -8.120 1.00 0.84 O ATOM 0 H ASP A 79 70.603 13.243 -7.282 1.00 0.20 H new ATOM 0 HA ASP A 79 71.379 12.989 -9.973 1.00 0.23 H new ATOM 0 HB2 ASP A 79 72.608 14.550 -7.653 1.00 0.24 H new ATOM 0 HB3 ASP A 79 73.023 14.796 -9.338 1.00 0.24 H new ATOM 922 N ASN A 80 73.490 11.756 -7.762 1.00 0.20 N ATOM 923 CA ASN A 80 74.671 10.909 -7.631 1.00 0.22 C ATOM 924 C ASN A 80 74.471 9.583 -8.361 1.00 0.23 C ATOM 925 O ASN A 80 75.323 9.163 -9.144 1.00 0.26 O ATOM 926 CB ASN A 80 74.955 10.640 -6.151 1.00 0.22 C ATOM 927 CG ASN A 80 76.354 10.053 -5.982 1.00 0.27 C ATOM 928 OD1 ASN A 80 77.224 10.256 -6.832 1.00 0.64 O ATOM 929 ND2 ASN A 80 76.626 9.334 -4.928 1.00 0.66 N ATOM 0 H ASN A 80 73.044 12.007 -6.880 1.00 0.20 H new ATOM 0 HA ASN A 80 75.518 11.429 -8.079 1.00 0.22 H new ATOM 0 HB2 ASN A 80 74.870 11.566 -5.582 1.00 0.22 H new ATOM 0 HB3 ASN A 80 74.212 9.950 -5.750 1.00 0.22 H new ATOM 0 HD21 ASN A 80 77.559 8.939 -4.807 1.00 0.66 H new ATOM 0 HD22 ASN A 80 75.906 9.166 -4.225 1.00 0.66 H new ATOM 936 N LEU A 81 73.329 8.941 -8.132 1.00 0.20 N ATOM 937 CA LEU A 81 73.056 7.650 -8.757 1.00 0.21 C ATOM 938 C LEU A 81 73.109 7.754 -10.277 1.00 0.24 C ATOM 939 O LEU A 81 73.558 6.820 -10.940 1.00 0.27 O ATOM 940 CB LEU A 81 71.677 7.142 -8.328 1.00 0.20 C ATOM 941 CG LEU A 81 71.640 6.955 -6.810 1.00 0.20 C ATOM 942 CD1 LEU A 81 70.217 6.598 -6.375 1.00 0.19 C ATOM 943 CD2 LEU A 81 72.586 5.821 -6.409 1.00 0.24 C ATOM 0 H LEU A 81 72.586 9.288 -7.526 1.00 0.20 H new ATOM 0 HA LEU A 81 73.824 6.948 -8.431 1.00 0.21 H new ATOM 0 HB2 LEU A 81 70.907 7.850 -8.635 1.00 0.20 H new ATOM 0 HB3 LEU A 81 71.457 6.197 -8.825 1.00 0.20 H new ATOM 0 HG LEU A 81 71.952 7.880 -6.326 1.00 0.20 H new ATOM 0 HD11 LEU A 81 70.190 6.465 -5.294 1.00 0.19 H new ATOM 0 HD12 LEU A 81 69.537 7.402 -6.659 1.00 0.19 H new ATOM 0 HD13 LEU A 81 69.909 5.673 -6.863 1.00 0.19 H new ATOM 0 HD21 LEU A 81 72.558 5.689 -5.327 1.00 0.24 H new ATOM 0 HD22 LEU A 81 72.273 4.897 -6.895 1.00 0.24 H new ATOM 0 HD23 LEU A 81 73.602 6.068 -6.719 1.00 0.24 H new ATOM 955 N LEU A 82 72.652 8.878 -10.825 1.00 0.25 N ATOM 956 CA LEU A 82 72.690 9.059 -12.274 1.00 0.29 C ATOM 957 C LEU A 82 74.128 9.163 -12.777 1.00 0.32 C ATOM 958 O LEU A 82 74.486 8.520 -13.763 1.00 0.36 O ATOM 959 CB LEU A 82 71.900 10.305 -12.683 1.00 0.30 C ATOM 960 CG LEU A 82 70.443 10.170 -12.237 1.00 0.29 C ATOM 961 CD1 LEU A 82 69.694 11.468 -12.548 1.00 0.32 C ATOM 962 CD2 LEU A 82 69.777 9.016 -12.991 1.00 0.32 C ATOM 0 H LEU A 82 72.260 9.661 -10.302 1.00 0.25 H new ATOM 0 HA LEU A 82 72.228 8.184 -12.731 1.00 0.29 H new ATOM 0 HB2 LEU A 82 72.346 11.192 -12.233 1.00 0.30 H new ATOM 0 HB3 LEU A 82 71.947 10.437 -13.764 1.00 0.30 H new ATOM 0 HG LEU A 82 70.413 9.972 -11.166 1.00 0.29 H new ATOM 0 HD11 LEU A 82 68.655 11.374 -12.231 1.00 0.32 H new ATOM 0 HD12 LEU A 82 70.163 12.295 -12.015 1.00 0.32 H new ATOM 0 HD13 LEU A 82 69.730 11.661 -13.620 1.00 0.32 H new ATOM 0 HD21 LEU A 82 68.739 8.923 -12.671 1.00 0.32 H new ATOM 0 HD22 LEU A 82 69.810 9.214 -14.062 1.00 0.32 H new ATOM 0 HD23 LEU A 82 70.307 8.088 -12.778 1.00 0.32 H new ATOM 974 N THR A 83 74.962 9.928 -12.078 1.00 0.32 N ATOM 975 CA THR A 83 76.367 10.057 -12.468 1.00 0.36 C ATOM 976 C THR A 83 77.082 8.702 -12.455 1.00 0.37 C ATOM 977 O THR A 83 77.981 8.461 -13.262 1.00 0.41 O ATOM 978 CB THR A 83 77.080 11.019 -11.515 1.00 0.36 C ATOM 979 OG1 THR A 83 76.359 12.241 -11.455 1.00 0.40 O ATOM 980 CG2 THR A 83 78.499 11.287 -12.019 1.00 0.32 C ATOM 0 H THR A 83 74.697 10.462 -11.250 1.00 0.32 H new ATOM 0 HA THR A 83 76.398 10.447 -13.485 1.00 0.36 H new ATOM 0 HB THR A 83 77.130 10.574 -10.521 1.00 0.36 H new ATOM 0 HG1 THR A 83 76.812 12.859 -10.844 1.00 0.40 H new ATOM 0 HG21 THR A 83 79.004 11.972 -11.338 1.00 0.32 H new ATOM 0 HG22 THR A 83 79.052 10.349 -12.065 1.00 0.32 H new ATOM 0 HG23 THR A 83 78.454 11.731 -13.013 1.00 0.32 H new ATOM 988 N LYS A 84 76.681 7.824 -11.540 1.00 0.34 N ATOM 989 CA LYS A 84 77.269 6.486 -11.443 1.00 0.36 C ATOM 990 C LYS A 84 76.691 5.492 -12.462 1.00 0.36 C ATOM 991 O LYS A 84 77.115 4.337 -12.492 1.00 0.37 O ATOM 992 CB LYS A 84 77.090 5.931 -10.027 1.00 0.35 C ATOM 993 CG LYS A 84 77.688 6.896 -8.998 1.00 0.38 C ATOM 994 CD LYS A 84 79.200 7.016 -9.204 1.00 1.08 C ATOM 995 CE LYS A 84 79.809 7.813 -8.050 1.00 1.07 C ATOM 996 NZ LYS A 84 81.294 7.693 -8.091 1.00 2.15 N ATOM 0 H LYS A 84 75.951 8.013 -10.853 1.00 0.34 H new ATOM 0 HA LYS A 84 78.328 6.600 -11.674 1.00 0.36 H new ATOM 0 HB2 LYS A 84 76.031 5.779 -9.820 1.00 0.35 H new ATOM 0 HB3 LYS A 84 77.574 4.958 -9.947 1.00 0.35 H new ATOM 0 HG2 LYS A 84 77.221 7.876 -9.094 1.00 0.38 H new ATOM 0 HG3 LYS A 84 77.478 6.540 -7.989 1.00 0.38 H new ATOM 0 HD2 LYS A 84 79.651 6.025 -9.254 1.00 1.08 H new ATOM 0 HD3 LYS A 84 79.411 7.510 -10.153 1.00 1.08 H new ATOM 0 HE2 LYS A 84 79.516 8.860 -8.123 1.00 1.07 H new ATOM 0 HE3 LYS A 84 79.430 7.442 -7.098 1.00 1.07 H new ATOM 0 HZ1 LYS A 84 81.708 8.235 -7.306 1.00 2.15 H new ATOM 0 HZ2 LYS A 84 81.564 6.693 -8.001 1.00 2.15 H new ATOM 0 HZ3 LYS A 84 81.648 8.067 -8.995 1.00 2.15 H new ATOM 1010 N ASN A 85 75.721 5.913 -13.275 1.00 0.35 N ATOM 1011 CA ASN A 85 75.072 5.017 -14.227 1.00 0.36 C ATOM 1012 C ASN A 85 74.405 3.850 -13.500 1.00 0.33 C ATOM 1013 O ASN A 85 74.462 2.705 -13.949 1.00 0.35 O ATOM 1014 CB ASN A 85 76.091 4.498 -15.248 1.00 0.42 C ATOM 1015 CG ASN A 85 76.730 5.667 -15.989 1.00 0.43 C ATOM 1016 OD1 ASN A 85 76.126 6.734 -16.109 1.00 0.85 O ATOM 1017 ND2 ASN A 85 77.925 5.531 -16.496 1.00 0.94 N ATOM 0 H ASN A 85 75.369 6.870 -13.292 1.00 0.35 H new ATOM 0 HA ASN A 85 74.301 5.577 -14.756 1.00 0.36 H new ATOM 0 HB2 ASN A 85 76.860 3.914 -14.742 1.00 0.42 H new ATOM 0 HB3 ASN A 85 75.600 3.832 -15.958 1.00 0.42 H new ATOM 0 HD21 ASN A 85 78.360 6.309 -16.992 1.00 0.94 H new ATOM 0 HD22 ASN A 85 78.424 4.647 -16.396 1.00 0.94 H new ATOM 1024 N VAL A 86 73.763 4.152 -12.374 1.00 0.30 N ATOM 1025 CA VAL A 86 73.050 3.131 -11.615 1.00 0.26 C ATOM 1026 C VAL A 86 71.558 3.201 -11.930 1.00 0.23 C ATOM 1027 O VAL A 86 71.000 4.291 -12.064 1.00 0.26 O ATOM 1028 CB VAL A 86 73.277 3.339 -10.112 1.00 0.26 C ATOM 1029 CG1 VAL A 86 72.588 2.225 -9.318 1.00 0.24 C ATOM 1030 CG2 VAL A 86 74.777 3.307 -9.806 1.00 0.30 C ATOM 0 H VAL A 86 73.722 5.088 -11.970 1.00 0.30 H new ATOM 0 HA VAL A 86 73.429 2.149 -11.897 1.00 0.26 H new ATOM 0 HB VAL A 86 72.860 4.305 -9.826 1.00 0.26 H new ATOM 0 HG11 VAL A 86 72.755 2.381 -8.252 1.00 0.24 H new ATOM 0 HG12 VAL A 86 71.518 2.240 -9.524 1.00 0.24 H new ATOM 0 HG13 VAL A 86 73.001 1.260 -9.612 1.00 0.24 H new ATOM 0 HG21 VAL A 86 74.934 3.455 -8.738 1.00 0.30 H new ATOM 0 HG22 VAL A 86 75.188 2.342 -10.103 1.00 0.30 H new ATOM 0 HG23 VAL A 86 75.278 4.101 -10.360 1.00 0.30 H new ATOM 1040 N LYS A 87 70.915 2.042 -12.047 1.00 0.21 N ATOM 1041 CA LYS A 87 69.492 2.008 -12.364 1.00 0.23 C ATOM 1042 C LYS A 87 68.692 2.598 -11.209 1.00 0.21 C ATOM 1043 O LYS A 87 68.946 2.281 -10.047 1.00 0.23 O ATOM 1044 CB LYS A 87 69.041 0.570 -12.630 1.00 0.24 C ATOM 1045 CG LYS A 87 67.594 0.572 -13.127 1.00 0.30 C ATOM 1046 CD LYS A 87 67.114 -0.869 -13.311 1.00 0.86 C ATOM 1047 CE LYS A 87 65.728 -0.867 -13.958 1.00 1.03 C ATOM 1048 NZ LYS A 87 65.316 -2.268 -14.254 1.00 1.92 N ATOM 0 H LYS A 87 71.350 1.127 -11.929 1.00 0.21 H new ATOM 0 HA LYS A 87 69.317 2.601 -13.262 1.00 0.23 H new ATOM 0 HB2 LYS A 87 69.691 0.105 -13.372 1.00 0.24 H new ATOM 0 HB3 LYS A 87 69.123 -0.022 -11.719 1.00 0.24 H new ATOM 0 HG2 LYS A 87 66.954 1.091 -12.413 1.00 0.30 H new ATOM 0 HG3 LYS A 87 67.523 1.113 -14.071 1.00 0.30 H new ATOM 0 HD2 LYS A 87 67.817 -1.421 -13.935 1.00 0.86 H new ATOM 0 HD3 LYS A 87 67.076 -1.377 -12.347 1.00 0.86 H new ATOM 0 HE2 LYS A 87 65.005 -0.397 -13.292 1.00 1.03 H new ATOM 0 HE3 LYS A 87 65.744 -0.280 -14.876 1.00 1.03 H new ATOM 0 HZ1 LYS A 87 64.374 -2.267 -14.694 1.00 1.92 H new ATOM 0 HZ2 LYS A 87 66.002 -2.701 -14.905 1.00 1.92 H new ATOM 0 HZ3 LYS A 87 65.285 -2.815 -13.370 1.00 1.92 H new ATOM 1062 N VAL A 88 67.705 3.432 -11.525 1.00 0.22 N ATOM 1063 CA VAL A 88 66.928 4.113 -10.490 1.00 0.20 C ATOM 1064 C VAL A 88 65.435 3.868 -10.691 1.00 0.21 C ATOM 1065 O VAL A 88 64.912 4.004 -11.797 1.00 0.25 O ATOM 1066 CB VAL A 88 67.218 5.621 -10.516 1.00 0.24 C ATOM 1067 CG1 VAL A 88 66.481 6.316 -9.368 1.00 0.24 C ATOM 1068 CG2 VAL A 88 68.722 5.862 -10.355 1.00 0.26 C ATOM 0 H VAL A 88 67.425 3.652 -12.481 1.00 0.22 H new ATOM 0 HA VAL A 88 67.220 3.710 -9.520 1.00 0.20 H new ATOM 0 HB VAL A 88 66.877 6.026 -11.469 1.00 0.24 H new ATOM 0 HG11 VAL A 88 66.692 7.385 -9.394 1.00 0.24 H new ATOM 0 HG12 VAL A 88 65.408 6.156 -9.474 1.00 0.24 H new ATOM 0 HG13 VAL A 88 66.817 5.903 -8.417 1.00 0.24 H new ATOM 0 HG21 VAL A 88 68.923 6.933 -10.374 1.00 0.26 H new ATOM 0 HG22 VAL A 88 69.057 5.447 -9.405 1.00 0.26 H new ATOM 0 HG23 VAL A 88 69.258 5.378 -11.172 1.00 0.26 H new ATOM 1078 N VAL A 89 64.761 3.505 -9.604 1.00 0.19 N ATOM 1079 CA VAL A 89 63.317 3.281 -9.634 1.00 0.22 C ATOM 1080 C VAL A 89 62.646 4.145 -8.572 1.00 0.22 C ATOM 1081 O VAL A 89 63.143 4.243 -7.452 1.00 0.19 O ATOM 1082 CB VAL A 89 62.988 1.810 -9.352 1.00 0.24 C ATOM 1083 CG1 VAL A 89 61.487 1.579 -9.546 1.00 0.21 C ATOM 1084 CG2 VAL A 89 63.767 0.895 -10.301 1.00 0.30 C ATOM 0 H VAL A 89 65.191 3.359 -8.690 1.00 0.19 H new ATOM 0 HA VAL A 89 62.950 3.544 -10.626 1.00 0.22 H new ATOM 0 HB VAL A 89 63.272 1.577 -8.326 1.00 0.24 H new ATOM 0 HG11 VAL A 89 61.251 0.534 -9.346 1.00 0.21 H new ATOM 0 HG12 VAL A 89 60.929 2.215 -8.859 1.00 0.21 H new ATOM 0 HG13 VAL A 89 61.211 1.824 -10.572 1.00 0.21 H new ATOM 0 HG21 VAL A 89 63.521 -0.145 -10.087 1.00 0.30 H new ATOM 0 HG22 VAL A 89 63.498 1.126 -11.332 1.00 0.30 H new ATOM 0 HG23 VAL A 89 64.837 1.052 -10.161 1.00 0.30 H new ATOM 1094 N GLY A 90 61.516 4.758 -8.909 1.00 0.27 N ATOM 1095 CA GLY A 90 60.801 5.603 -7.953 1.00 0.30 C ATOM 1096 C GLY A 90 59.329 5.217 -7.871 1.00 0.50 C ATOM 1097 O GLY A 90 58.657 5.089 -8.894 1.00 0.73 O ATOM 0 H GLY A 90 61.077 4.688 -9.827 1.00 0.27 H new ATOM 0 HA2 GLY A 90 61.259 5.511 -6.968 1.00 0.30 H new ATOM 0 HA3 GLY A 90 60.890 6.648 -8.250 1.00 0.30 H new