USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=16 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= 0.576 K(o=1.3,f=-4.6!) USER MOD Set 1.2: A 84 LYS NZ :NH3+ -142:sc= 0.675 (180deg=0) USER MOD Set 2.1: A 57 ASN : amide:sc= 0.292 K(o=0.6,f=-0.099) USER MOD Set 2.2: A 67 THR OG1 : rot -89:sc= 0.307 USER MOD Set 3.1: A 45 GLN : amide:sc= -1.53 K(o=-2.4,f=-3.6!) USER MOD Set 3.2: A 61 LYS NZ :NH3+ 163:sc= -0.903 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -97:sc= 0.593 (180deg=-0.31) USER MOD Single : A 34 TYR OH : rot 65:sc= 0.212 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=-0.91) USER MOD Single : A 42 ASN :FLIP amide:sc= -0.216 F(o=-0.74,f=-0.22) USER MOD Single : A 43 ASN : amide:sc= -0.0091 K(o=-0.0091,f=-1.2) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 161:sc= 1.24 (180deg=0.528) USER MOD Single : A 63 SER OG : rot -42:sc= 0.335 USER MOD Single : A 64 ASN : amide:sc=-0.00594 K(o=-0.0059,f=-1.2) USER MOD Single : A 66 TYR OH : rot 117:sc= -2! USER MOD Single : A 68 THR OG1 : rot 58:sc= 0.433 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 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 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 85 ASN : amide:sc= -0.176 X(o=-0.18,f=0) USER MOD Single : A 87 LYS NZ :NH3+ 165:sc=-0.00413 (180deg=-0.138) USER MOD ----------------------------------------------------------------- ATOM 88 N ARG A 30 70.272 -8.040 4.230 1.00 0.19 N ATOM 89 CA ARG A 30 71.236 -7.467 5.165 1.00 0.19 C ATOM 90 C ARG A 30 70.845 -6.032 5.508 1.00 0.15 C ATOM 91 O ARG A 30 70.298 -5.322 4.667 1.00 0.13 O ATOM 92 CB ARG A 30 72.639 -7.488 4.556 1.00 0.21 C ATOM 93 CG ARG A 30 73.068 -8.935 4.307 1.00 0.59 C ATOM 94 CD ARG A 30 74.506 -8.961 3.788 1.00 0.95 C ATOM 95 NE ARG A 30 74.863 -10.313 3.349 1.00 1.70 N ATOM 96 CZ ARG A 30 76.113 -10.681 3.030 1.00 2.16 C ATOM 97 NH1 ARG A 30 77.125 -9.850 3.091 1.00 2.37 N ATOM 98 NH2 ARG A 30 76.331 -11.910 2.647 1.00 2.74 N ATOM 0 HA ARG A 30 71.235 -8.065 6.076 1.00 0.19 H new ATOM 0 HB2 ARG A 30 72.649 -6.929 3.620 1.00 0.21 H new ATOM 0 HB3 ARG A 30 73.345 -6.999 5.227 1.00 0.21 H new ATOM 0 HG2 ARG A 30 72.993 -9.511 5.229 1.00 0.59 H new ATOM 0 HG3 ARG A 30 72.401 -9.403 3.583 1.00 0.59 H new ATOM 0 HD2 ARG A 30 74.613 -8.262 2.959 1.00 0.95 H new ATOM 0 HD3 ARG A 30 75.189 -8.633 4.572 1.00 0.95 H new ATOM 0 HE ARG A 30 74.122 -11.011 3.283 1.00 1.70 H new ATOM 0 HH11 ARG A 30 76.976 -8.886 3.389 1.00 2.37 H new ATOM 0 HH12 ARG A 30 78.061 -10.167 2.840 1.00 2.37 H new ATOM 0 HH21 ARG A 30 75.557 -12.573 2.594 1.00 2.74 H new ATOM 0 HH22 ARG A 30 77.275 -12.208 2.401 1.00 2.74 H new ATOM 112 N LYS A 31 71.088 -5.618 6.750 1.00 0.15 N ATOM 113 CA LYS A 31 70.843 -4.229 7.131 1.00 0.13 C ATOM 114 C LYS A 31 72.038 -3.366 6.750 1.00 0.11 C ATOM 115 O LYS A 31 73.187 -3.767 6.932 1.00 0.13 O ATOM 116 CB LYS A 31 70.591 -4.117 8.634 1.00 0.16 C ATOM 117 CG LYS A 31 70.136 -2.696 8.972 1.00 0.92 C ATOM 118 CD LYS A 31 69.962 -2.562 10.486 1.00 0.91 C ATOM 119 CE LYS A 31 69.348 -1.199 10.811 1.00 1.87 C ATOM 120 NZ LYS A 31 67.875 -1.252 10.586 1.00 2.29 N ATOM 0 H LYS A 31 71.448 -6.212 7.497 1.00 0.15 H new ATOM 0 HA LYS A 31 69.958 -3.880 6.600 1.00 0.13 H new ATOM 0 HB2 LYS A 31 69.831 -4.836 8.940 1.00 0.16 H new ATOM 0 HB3 LYS A 31 71.500 -4.360 9.185 1.00 0.16 H new ATOM 0 HG2 LYS A 31 70.869 -1.973 8.614 1.00 0.92 H new ATOM 0 HG3 LYS A 31 69.196 -2.474 8.466 1.00 0.92 H new ATOM 0 HD2 LYS A 31 69.321 -3.360 10.861 1.00 0.91 H new ATOM 0 HD3 LYS A 31 70.926 -2.667 10.984 1.00 0.91 H new ATOM 0 HE2 LYS A 31 69.559 -0.930 11.846 1.00 1.87 H new ATOM 0 HE3 LYS A 31 69.795 -0.428 10.184 1.00 1.87 H new ATOM 0 HZ1 LYS A 31 67.654 -0.871 9.644 1.00 2.29 H new ATOM 0 HZ2 LYS A 31 67.550 -2.238 10.646 1.00 2.29 H new ATOM 0 HZ3 LYS A 31 67.392 -0.684 11.311 1.00 2.29 H new ATOM 134 N VAL A 32 71.765 -2.177 6.221 1.00 0.09 N ATOM 135 CA VAL A 32 72.838 -1.272 5.806 1.00 0.09 C ATOM 136 C VAL A 32 72.551 0.168 6.229 1.00 0.08 C ATOM 137 O VAL A 32 71.458 0.693 6.017 1.00 0.08 O ATOM 138 CB VAL A 32 73.026 -1.349 4.284 1.00 0.10 C ATOM 139 CG1 VAL A 32 74.199 -0.467 3.845 1.00 0.12 C ATOM 140 CG2 VAL A 32 73.325 -2.795 3.881 1.00 0.11 C ATOM 0 H VAL A 32 70.822 -1.818 6.070 1.00 0.09 H new ATOM 0 HA VAL A 32 73.756 -1.587 6.302 1.00 0.09 H new ATOM 0 HB VAL A 32 72.112 -1.001 3.803 1.00 0.10 H new ATOM 0 HG11 VAL A 32 74.319 -0.533 2.764 1.00 0.12 H new ATOM 0 HG12 VAL A 32 74.001 0.567 4.126 1.00 0.12 H new ATOM 0 HG13 VAL A 32 75.113 -0.807 4.333 1.00 0.12 H new ATOM 0 HG21 VAL A 32 73.459 -2.851 2.801 1.00 0.11 H new ATOM 0 HG22 VAL A 32 74.236 -3.130 4.377 1.00 0.11 H new ATOM 0 HG23 VAL A 32 72.494 -3.435 4.178 1.00 0.11 H new ATOM 150 N ASP A 33 73.559 0.790 6.832 1.00 0.09 N ATOM 151 CA ASP A 33 73.507 2.204 7.186 1.00 0.08 C ATOM 152 C ASP A 33 73.761 3.076 5.958 1.00 0.08 C ATOM 153 O ASP A 33 74.495 2.688 5.050 1.00 0.10 O ATOM 154 CB ASP A 33 74.550 2.513 8.261 1.00 0.11 C ATOM 155 CG ASP A 33 74.378 3.945 8.758 1.00 0.74 C ATOM 156 OD1 ASP A 33 73.540 4.154 9.621 1.00 1.59 O ATOM 157 OD2 ASP A 33 75.087 4.809 8.272 1.00 0.47 O ATOM 0 H ASP A 33 74.432 0.330 7.088 1.00 0.09 H new ATOM 0 HA ASP A 33 72.512 2.425 7.573 1.00 0.08 H new ATOM 0 HB2 ASP A 33 74.445 1.816 9.092 1.00 0.11 H new ATOM 0 HB3 ASP A 33 75.553 2.378 7.856 1.00 0.11 H new ATOM 162 N TYR A 34 73.152 4.259 5.928 1.00 0.08 N ATOM 163 CA TYR A 34 73.304 5.171 4.792 1.00 0.09 C ATOM 164 C TYR A 34 74.783 5.406 4.464 1.00 0.11 C ATOM 165 O TYR A 34 75.159 5.460 3.293 1.00 0.13 O ATOM 166 CB TYR A 34 72.600 6.498 5.123 1.00 0.10 C ATOM 167 CG TYR A 34 72.854 7.631 4.149 1.00 0.15 C ATOM 168 CD1 TYR A 34 72.703 7.432 2.770 1.00 0.19 C ATOM 169 CD2 TYR A 34 73.262 8.879 4.634 1.00 0.18 C ATOM 170 CE1 TYR A 34 72.965 8.483 1.879 1.00 0.24 C ATOM 171 CE2 TYR A 34 73.517 9.930 3.744 1.00 0.24 C ATOM 172 CZ TYR A 34 73.369 9.733 2.367 1.00 0.27 C ATOM 173 OH TYR A 34 73.642 10.766 1.491 1.00 0.32 O ATOM 0 H TYR A 34 72.550 4.610 6.673 1.00 0.08 H new ATOM 0 HA TYR A 34 72.846 4.724 3.910 1.00 0.09 H new ATOM 0 HB2 TYR A 34 71.526 6.317 5.171 1.00 0.10 H new ATOM 0 HB3 TYR A 34 72.915 6.818 6.116 1.00 0.10 H new ATOM 0 HD1 TYR A 34 72.385 6.471 2.394 1.00 0.19 H new ATOM 0 HD2 TYR A 34 73.380 9.032 5.697 1.00 0.18 H new ATOM 0 HE1 TYR A 34 72.855 8.329 0.816 1.00 0.24 H new ATOM 0 HE2 TYR A 34 73.828 10.893 4.121 1.00 0.24 H new ATOM 0 HH TYR A 34 72.821 11.022 1.021 1.00 0.32 H new ATOM 183 N SER A 35 75.623 5.502 5.491 1.00 0.13 N ATOM 184 CA SER A 35 77.048 5.736 5.273 1.00 0.16 C ATOM 185 C SER A 35 77.649 4.620 4.423 1.00 0.16 C ATOM 186 O SER A 35 78.369 4.872 3.453 1.00 0.17 O ATOM 187 CB SER A 35 77.775 5.803 6.616 1.00 0.18 C ATOM 188 OG SER A 35 79.115 6.227 6.400 1.00 1.24 O ATOM 0 H SER A 35 75.347 5.423 6.470 1.00 0.13 H new ATOM 0 HA SER A 35 77.167 6.683 4.747 1.00 0.16 H new ATOM 0 HB2 SER A 35 77.265 6.496 7.285 1.00 0.18 H new ATOM 0 HB3 SER A 35 77.763 4.826 7.099 1.00 0.18 H new ATOM 0 HG SER A 35 79.586 6.273 7.258 1.00 1.24 H new ATOM 194 N THR A 36 77.310 3.382 4.765 1.00 0.15 N ATOM 195 CA THR A 36 77.857 2.234 4.050 1.00 0.16 C ATOM 196 C THR A 36 77.406 2.245 2.592 1.00 0.15 C ATOM 197 O THR A 36 78.190 1.955 1.689 1.00 0.17 O ATOM 198 CB THR A 36 77.419 0.930 4.721 1.00 0.16 C ATOM 199 OG1 THR A 36 77.763 0.970 6.098 1.00 0.18 O ATOM 200 CG2 THR A 36 78.120 -0.253 4.051 1.00 0.18 C ATOM 0 H THR A 36 76.668 3.149 5.522 1.00 0.15 H new ATOM 0 HA THR A 36 78.945 2.300 4.080 1.00 0.16 H new ATOM 0 HB THR A 36 76.340 0.813 4.619 1.00 0.16 H new ATOM 0 HG1 THR A 36 77.482 0.136 6.530 1.00 0.18 H new ATOM 0 HG21 THR A 36 77.807 -1.181 4.530 1.00 0.18 H new ATOM 0 HG22 THR A 36 77.854 -0.283 2.994 1.00 0.18 H new ATOM 0 HG23 THR A 36 79.200 -0.140 4.150 1.00 0.18 H new ATOM 208 N PHE A 37 76.146 2.603 2.364 1.00 0.13 N ATOM 209 CA PHE A 37 75.616 2.649 1.006 1.00 0.14 C ATOM 210 C PHE A 37 76.424 3.609 0.136 1.00 0.16 C ATOM 211 O PHE A 37 76.739 3.290 -1.009 1.00 0.17 O ATOM 212 CB PHE A 37 74.148 3.089 1.034 1.00 0.14 C ATOM 213 CG PHE A 37 73.519 3.203 -0.336 1.00 0.17 C ATOM 214 CD1 PHE A 37 72.892 2.097 -0.921 1.00 0.33 C ATOM 215 CD2 PHE A 37 73.578 4.420 -1.027 1.00 0.17 C ATOM 216 CE1 PHE A 37 72.320 2.209 -2.194 1.00 0.37 C ATOM 217 CE2 PHE A 37 73.008 4.531 -2.300 1.00 0.18 C ATOM 218 CZ PHE A 37 72.378 3.426 -2.884 1.00 0.25 C ATOM 0 H PHE A 37 75.480 2.862 3.092 1.00 0.13 H new ATOM 0 HA PHE A 37 75.690 1.650 0.577 1.00 0.14 H new ATOM 0 HB2 PHE A 37 73.576 2.376 1.628 1.00 0.14 H new ATOM 0 HB3 PHE A 37 74.077 4.053 1.538 1.00 0.14 H new ATOM 0 HD1 PHE A 37 72.849 1.157 -0.391 1.00 0.33 H new ATOM 0 HD2 PHE A 37 74.064 5.273 -0.577 1.00 0.17 H new ATOM 0 HE1 PHE A 37 71.834 1.356 -2.644 1.00 0.37 H new ATOM 0 HE2 PHE A 37 73.054 5.470 -2.832 1.00 0.18 H new ATOM 0 HZ PHE A 37 71.937 3.512 -3.866 1.00 0.25 H new ATOM 228 N LEU A 38 76.782 4.766 0.684 1.00 0.17 N ATOM 229 CA LEU A 38 77.525 5.757 -0.088 1.00 0.21 C ATOM 230 C LEU A 38 78.859 5.192 -0.554 1.00 0.23 C ATOM 231 O LEU A 38 79.254 5.382 -1.705 1.00 0.25 O ATOM 232 CB LEU A 38 77.772 7.004 0.763 1.00 0.22 C ATOM 233 CG LEU A 38 76.430 7.620 1.162 1.00 0.21 C ATOM 234 CD1 LEU A 38 76.653 8.705 2.220 1.00 0.23 C ATOM 235 CD2 LEU A 38 75.766 8.232 -0.074 1.00 0.23 C ATOM 0 H LEU A 38 76.574 5.038 1.645 1.00 0.17 H new ATOM 0 HA LEU A 38 76.931 6.021 -0.963 1.00 0.21 H new ATOM 0 HB2 LEU A 38 78.344 6.743 1.653 1.00 0.22 H new ATOM 0 HB3 LEU A 38 78.365 7.728 0.204 1.00 0.22 H new ATOM 0 HG LEU A 38 75.784 6.846 1.576 1.00 0.21 H new ATOM 0 HD11 LEU A 38 75.695 9.141 2.501 1.00 0.23 H new ATOM 0 HD12 LEU A 38 77.123 8.265 3.099 1.00 0.23 H new ATOM 0 HD13 LEU A 38 77.300 9.482 1.813 1.00 0.23 H new ATOM 0 HD21 LEU A 38 74.809 8.672 0.207 1.00 0.23 H new ATOM 0 HD22 LEU A 38 76.413 9.005 -0.489 1.00 0.23 H new ATOM 0 HD23 LEU A 38 75.603 7.456 -0.821 1.00 0.23 H new ATOM 247 N GLN A 39 79.538 4.475 0.335 1.00 0.23 N ATOM 248 CA GLN A 39 80.828 3.889 -0.017 1.00 0.26 C ATOM 249 C GLN A 39 80.674 2.900 -1.168 1.00 0.24 C ATOM 250 O GLN A 39 81.458 2.910 -2.119 1.00 0.28 O ATOM 251 CB GLN A 39 81.436 3.179 1.195 1.00 0.27 C ATOM 252 CG GLN A 39 82.854 2.710 0.855 1.00 0.31 C ATOM 253 CD GLN A 39 83.511 2.036 2.060 1.00 0.67 C ATOM 254 OE1 GLN A 39 82.973 2.054 3.170 1.00 1.05 O ATOM 255 NE2 GLN A 39 84.659 1.434 1.906 1.00 1.10 N ATOM 0 H GLN A 39 79.225 4.287 1.288 1.00 0.23 H new ATOM 0 HA GLN A 39 81.493 4.693 -0.332 1.00 0.26 H new ATOM 0 HB2 GLN A 39 81.460 3.854 2.051 1.00 0.27 H new ATOM 0 HB3 GLN A 39 80.818 2.327 1.478 1.00 0.27 H new ATOM 0 HG2 GLN A 39 82.820 2.013 0.018 1.00 0.31 H new ATOM 0 HG3 GLN A 39 83.456 3.561 0.537 1.00 0.31 H new ATOM 0 HE21 GLN A 39 85.107 1.417 0.990 1.00 1.10 H new ATOM 0 HE22 GLN A 39 85.108 0.981 2.702 1.00 1.10 H new ATOM 264 N GLU A 40 79.635 2.075 -1.102 1.00 0.21 N ATOM 265 CA GLU A 40 79.411 1.071 -2.136 1.00 0.21 C ATOM 266 C GLU A 40 79.156 1.726 -3.490 1.00 0.21 C ATOM 267 O GLU A 40 79.602 1.225 -4.523 1.00 0.23 O ATOM 268 CB GLU A 40 78.225 0.185 -1.755 1.00 0.18 C ATOM 269 CG GLU A 40 78.561 -0.583 -0.470 1.00 0.97 C ATOM 270 CD GLU A 40 77.452 -1.565 -0.084 1.00 1.58 C ATOM 271 OE1 GLU A 40 76.386 -1.524 -0.679 1.00 1.63 O ATOM 272 OE2 GLU A 40 77.689 -2.354 0.815 1.00 2.35 O ATOM 0 H GLU A 40 78.942 2.080 -0.353 1.00 0.21 H new ATOM 0 HA GLU A 40 80.309 0.459 -2.216 1.00 0.21 H new ATOM 0 HB2 GLU A 40 77.334 0.794 -1.606 1.00 0.18 H new ATOM 0 HB3 GLU A 40 78.003 -0.513 -2.562 1.00 0.18 H new ATOM 0 HG2 GLU A 40 79.496 -1.127 -0.606 1.00 0.97 H new ATOM 0 HG3 GLU A 40 78.719 0.124 0.344 1.00 0.97 H new ATOM 279 N VAL A 41 78.418 2.832 -3.484 1.00 0.20 N ATOM 280 CA VAL A 41 78.158 3.566 -4.717 1.00 0.24 C ATOM 281 C VAL A 41 79.478 4.028 -5.335 1.00 0.28 C ATOM 282 O VAL A 41 79.720 3.830 -6.524 1.00 0.31 O ATOM 283 CB VAL A 41 77.249 4.770 -4.421 1.00 0.25 C ATOM 284 CG1 VAL A 41 76.978 5.564 -5.704 1.00 0.30 C ATOM 285 CG2 VAL A 41 75.911 4.280 -3.856 1.00 0.22 C ATOM 0 H VAL A 41 77.994 3.236 -2.649 1.00 0.20 H new ATOM 0 HA VAL A 41 77.653 2.913 -5.428 1.00 0.24 H new ATOM 0 HB VAL A 41 77.751 5.411 -3.697 1.00 0.25 H new ATOM 0 HG11 VAL A 41 76.333 6.413 -5.477 1.00 0.30 H new ATOM 0 HG12 VAL A 41 77.921 5.924 -6.115 1.00 0.30 H new ATOM 0 HG13 VAL A 41 76.487 4.920 -6.434 1.00 0.30 H new ATOM 0 HG21 VAL A 41 75.269 5.136 -3.647 1.00 0.22 H new ATOM 0 HG22 VAL A 41 75.425 3.630 -4.584 1.00 0.22 H new ATOM 0 HG23 VAL A 41 76.087 3.725 -2.935 1.00 0.22 H new ATOM 295 N ASN A 42 80.345 4.608 -4.513 1.00 0.30 N ATOM 296 CA ASN A 42 81.650 5.062 -4.990 1.00 0.35 C ATOM 297 C ASN A 42 82.454 3.912 -5.601 1.00 0.36 C ATOM 298 O ASN A 42 83.214 4.115 -6.549 1.00 0.41 O ATOM 299 CB ASN A 42 82.431 5.685 -3.831 1.00 0.36 C ATOM 300 CG ASN A 42 81.688 6.912 -3.309 1.00 0.37 C ATOM 301 OD1 ASN A 42 81.453 7.031 -2.030 1.00 0.41 O flip ATOM 302 ND2 ASN A 42 81.304 7.782 -4.090 1.00 0.33 N flip ATOM 0 H ASN A 42 80.172 4.775 -3.522 1.00 0.30 H new ATOM 0 HA ASN A 42 81.487 5.807 -5.769 1.00 0.35 H new ATOM 0 HB2 ASN A 42 82.556 4.956 -3.030 1.00 0.36 H new ATOM 0 HB3 ASN A 42 83.430 5.967 -4.163 1.00 0.36 H new ATOM 0 HD21 ASN A 42 81.488 7.688 -5.089 1.00 0.33 H new ATOM 0 HD22 ASN A 42 80.802 8.597 -3.739 1.00 0.33 H new ATOM 309 N ASN A 43 82.284 2.712 -5.057 1.00 0.33 N ATOM 310 CA ASN A 43 82.993 1.533 -5.558 1.00 0.35 C ATOM 311 C ASN A 43 82.294 0.860 -6.748 1.00 0.33 C ATOM 312 O ASN A 43 82.693 -0.231 -7.153 1.00 0.34 O ATOM 313 CB ASN A 43 83.157 0.515 -4.429 1.00 0.33 C ATOM 314 CG ASN A 43 84.017 1.104 -3.316 1.00 0.36 C ATOM 315 OD1 ASN A 43 84.861 1.963 -3.571 1.00 0.40 O ATOM 316 ND2 ASN A 43 83.848 0.695 -2.088 1.00 0.35 N ATOM 0 H ASN A 43 81.663 2.527 -4.270 1.00 0.33 H new ATOM 0 HA ASN A 43 83.963 1.881 -5.914 1.00 0.35 H new ATOM 0 HB2 ASN A 43 82.180 0.236 -4.035 1.00 0.33 H new ATOM 0 HB3 ASN A 43 83.618 -0.395 -4.813 1.00 0.33 H new ATOM 0 HD21 ASN A 43 84.416 1.087 -1.337 1.00 0.35 H new ATOM 0 HD22 ASN A 43 83.148 -0.017 -1.879 1.00 0.35 H new ATOM 323 N ASP A 44 81.251 1.482 -7.300 1.00 0.31 N ATOM 324 CA ASP A 44 80.530 0.919 -8.439 1.00 0.30 C ATOM 325 C ASP A 44 80.128 -0.537 -8.198 1.00 0.26 C ATOM 326 O ASP A 44 80.102 -1.345 -9.128 1.00 0.27 O ATOM 327 CB ASP A 44 81.402 1.013 -9.695 1.00 0.36 C ATOM 328 CG ASP A 44 80.594 0.649 -10.938 1.00 0.37 C ATOM 329 OD1 ASP A 44 79.398 0.897 -10.945 1.00 0.68 O ATOM 330 OD2 ASP A 44 81.183 0.125 -11.868 1.00 0.74 O ATOM 0 H ASP A 44 80.887 2.378 -6.975 1.00 0.31 H new ATOM 0 HA ASP A 44 79.615 1.497 -8.573 1.00 0.30 H new ATOM 0 HB2 ASP A 44 81.798 2.024 -9.795 1.00 0.36 H new ATOM 0 HB3 ASP A 44 82.257 0.344 -9.602 1.00 0.36 H new ATOM 335 N GLN A 45 79.807 -0.868 -6.950 1.00 0.23 N ATOM 336 CA GLN A 45 79.333 -2.214 -6.628 1.00 0.22 C ATOM 337 C GLN A 45 77.807 -2.334 -6.732 1.00 0.17 C ATOM 338 O GLN A 45 77.286 -3.431 -6.937 1.00 0.17 O ATOM 339 CB GLN A 45 79.799 -2.615 -5.222 1.00 0.26 C ATOM 340 CG GLN A 45 81.331 -2.642 -5.173 1.00 0.32 C ATOM 341 CD GLN A 45 81.880 -3.675 -6.153 1.00 0.62 C ATOM 342 OE1 GLN A 45 81.517 -4.849 -6.086 1.00 0.99 O ATOM 343 NE2 GLN A 45 82.723 -3.301 -7.077 1.00 0.66 N ATOM 0 H GLN A 45 79.865 -0.233 -6.154 1.00 0.23 H new ATOM 0 HA GLN A 45 79.763 -2.894 -7.364 1.00 0.22 H new ATOM 0 HB2 GLN A 45 79.414 -1.909 -4.486 1.00 0.26 H new ATOM 0 HB3 GLN A 45 79.400 -3.595 -4.962 1.00 0.26 H new ATOM 0 HG2 GLN A 45 81.726 -1.656 -5.416 1.00 0.32 H new ATOM 0 HG3 GLN A 45 81.664 -2.878 -4.162 1.00 0.32 H new ATOM 0 HE21 GLN A 45 83.022 -2.327 -7.130 1.00 0.66 H new ATOM 0 HE22 GLN A 45 83.082 -3.982 -7.746 1.00 0.66 H new ATOM 352 N VAL A 46 77.089 -1.218 -6.601 1.00 0.16 N ATOM 353 CA VAL A 46 75.628 -1.248 -6.646 1.00 0.14 C ATOM 354 C VAL A 46 75.143 -1.304 -8.094 1.00 0.14 C ATOM 355 O VAL A 46 75.683 -0.624 -8.965 1.00 0.16 O ATOM 356 CB VAL A 46 75.050 -0.011 -5.946 1.00 0.17 C ATOM 357 CG1 VAL A 46 73.522 -0.093 -5.915 1.00 0.19 C ATOM 358 CG2 VAL A 46 75.571 0.060 -4.508 1.00 0.18 C ATOM 0 H VAL A 46 77.491 -0.291 -6.464 1.00 0.16 H new ATOM 0 HA VAL A 46 75.283 -2.141 -6.125 1.00 0.14 H new ATOM 0 HB VAL A 46 75.358 0.878 -6.496 1.00 0.17 H new ATOM 0 HG11 VAL A 46 73.120 0.789 -5.416 1.00 0.19 H new ATOM 0 HG12 VAL A 46 73.139 -0.139 -6.935 1.00 0.19 H new ATOM 0 HG13 VAL A 46 73.217 -0.987 -5.372 1.00 0.19 H new ATOM 0 HG21 VAL A 46 75.158 0.940 -4.014 1.00 0.18 H new ATOM 0 HG22 VAL A 46 75.267 -0.836 -3.966 1.00 0.18 H new ATOM 0 HG23 VAL A 46 76.659 0.127 -4.518 1.00 0.18 H new ATOM 368 N ARG A 47 74.118 -2.117 -8.341 1.00 0.13 N ATOM 369 CA ARG A 47 73.556 -2.239 -9.682 1.00 0.15 C ATOM 370 C ARG A 47 72.225 -1.496 -9.775 1.00 0.15 C ATOM 371 O ARG A 47 72.004 -0.701 -10.689 1.00 0.17 O ATOM 372 CB ARG A 47 73.338 -3.721 -10.004 1.00 0.15 C ATOM 373 CG ARG A 47 72.839 -3.882 -11.442 1.00 0.17 C ATOM 374 CD ARG A 47 72.513 -5.353 -11.706 1.00 0.18 C ATOM 375 NE ARG A 47 73.718 -6.174 -11.561 1.00 0.21 N ATOM 376 CZ ARG A 47 73.767 -7.479 -11.867 1.00 1.11 C ATOM 377 NH1 ARG A 47 72.721 -8.131 -12.319 1.00 2.22 N ATOM 378 NH2 ARG A 47 74.891 -8.123 -11.710 1.00 1.07 N ATOM 0 H ARG A 47 73.663 -2.697 -7.635 1.00 0.13 H new ATOM 0 HA ARG A 47 74.251 -1.800 -10.398 1.00 0.15 H new ATOM 0 HB2 ARG A 47 74.270 -4.270 -9.871 1.00 0.15 H new ATOM 0 HB3 ARG A 47 72.614 -4.149 -9.310 1.00 0.15 H new ATOM 0 HG2 ARG A 47 71.953 -3.268 -11.602 1.00 0.17 H new ATOM 0 HG3 ARG A 47 73.598 -3.535 -12.143 1.00 0.17 H new ATOM 0 HD2 ARG A 47 71.747 -5.693 -11.010 1.00 0.18 H new ATOM 0 HD3 ARG A 47 72.105 -5.468 -12.710 1.00 0.18 H new ATOM 0 HE ARG A 47 74.565 -5.729 -11.208 1.00 0.21 H new ATOM 0 HH11 ARG A 47 71.834 -7.645 -12.448 1.00 2.22 H new ATOM 0 HH12 ARG A 47 72.796 -9.124 -12.541 1.00 2.22 H new ATOM 0 HH21 ARG A 47 75.714 -7.634 -11.359 1.00 1.07 H new ATOM 0 HH22 ARG A 47 74.946 -9.116 -11.938 1.00 1.07 H new ATOM 392 N GLU A 48 71.351 -1.747 -8.804 1.00 0.14 N ATOM 393 CA GLU A 48 70.005 -1.180 -8.825 1.00 0.14 C ATOM 394 C GLU A 48 69.615 -0.626 -7.459 1.00 0.13 C ATOM 395 O GLU A 48 69.934 -1.217 -6.429 1.00 0.18 O ATOM 396 CB GLU A 48 69.005 -2.265 -9.234 1.00 0.16 C ATOM 397 CG GLU A 48 67.611 -1.651 -9.405 1.00 0.17 C ATOM 398 CD GLU A 48 66.552 -2.711 -9.731 1.00 0.61 C ATOM 399 OE1 GLU A 48 66.880 -3.887 -9.793 1.00 1.08 O ATOM 400 OE2 GLU A 48 65.411 -2.322 -9.917 1.00 0.59 O ATOM 0 H GLU A 48 71.549 -2.337 -7.996 1.00 0.14 H new ATOM 0 HA GLU A 48 69.991 -0.361 -9.544 1.00 0.14 H new ATOM 0 HB2 GLU A 48 69.323 -2.732 -10.166 1.00 0.16 H new ATOM 0 HB3 GLU A 48 68.976 -3.049 -8.478 1.00 0.16 H new ATOM 0 HG2 GLU A 48 67.331 -1.128 -8.491 1.00 0.17 H new ATOM 0 HG3 GLU A 48 67.637 -0.908 -10.202 1.00 0.17 H new ATOM 407 N ALA A 49 68.894 0.492 -7.461 1.00 0.12 N ATOM 408 CA ALA A 49 68.385 1.069 -6.221 1.00 0.13 C ATOM 409 C ALA A 49 66.942 1.539 -6.395 1.00 0.11 C ATOM 410 O ALA A 49 66.655 2.435 -7.189 1.00 0.12 O ATOM 411 CB ALA A 49 69.261 2.248 -5.792 1.00 0.18 C ATOM 0 H ALA A 49 68.650 1.014 -8.303 1.00 0.12 H new ATOM 0 HA ALA A 49 68.411 0.299 -5.450 1.00 0.13 H new ATOM 0 HB1 ALA A 49 68.873 2.672 -4.866 1.00 0.18 H new ATOM 0 HB2 ALA A 49 70.283 1.903 -5.633 1.00 0.18 H new ATOM 0 HB3 ALA A 49 69.252 3.010 -6.571 1.00 0.18 H new ATOM 417 N ARG A 50 66.032 0.903 -5.664 1.00 0.12 N ATOM 418 CA ARG A 50 64.631 1.308 -5.664 1.00 0.13 C ATOM 419 C ARG A 50 64.360 2.282 -4.522 1.00 0.16 C ATOM 420 O ARG A 50 64.773 2.041 -3.389 1.00 0.21 O ATOM 421 CB ARG A 50 63.742 0.075 -5.495 1.00 0.16 C ATOM 422 CG ARG A 50 63.867 -0.824 -6.726 1.00 0.16 C ATOM 423 CD ARG A 50 62.907 -2.007 -6.595 1.00 0.22 C ATOM 424 NE ARG A 50 63.157 -2.983 -7.660 1.00 1.33 N ATOM 425 CZ ARG A 50 62.229 -3.840 -8.113 1.00 2.05 C ATOM 426 NH1 ARG A 50 61.008 -3.866 -7.634 1.00 2.44 N ATOM 427 NH2 ARG A 50 62.551 -4.673 -9.064 1.00 2.82 N ATOM 0 H ARG A 50 66.240 0.105 -5.064 1.00 0.12 H new ATOM 0 HA ARG A 50 64.409 1.799 -6.611 1.00 0.13 H new ATOM 0 HB2 ARG A 50 64.033 -0.475 -4.600 1.00 0.16 H new ATOM 0 HB3 ARG A 50 62.704 0.379 -5.359 1.00 0.16 H new ATOM 0 HG2 ARG A 50 63.640 -0.256 -7.628 1.00 0.16 H new ATOM 0 HG3 ARG A 50 64.892 -1.183 -6.825 1.00 0.16 H new ATOM 0 HD2 ARG A 50 63.033 -2.480 -5.621 1.00 0.22 H new ATOM 0 HD3 ARG A 50 61.876 -1.656 -6.648 1.00 0.22 H new ATOM 0 HE ARG A 50 64.086 -3.012 -8.079 1.00 1.33 H new ATOM 0 HH11 ARG A 50 60.737 -3.220 -6.892 1.00 2.44 H new ATOM 0 HH12 ARG A 50 60.329 -4.532 -8.003 1.00 2.44 H new ATOM 0 HH21 ARG A 50 63.495 -4.666 -9.451 1.00 2.82 H new ATOM 0 HH22 ARG A 50 61.859 -5.332 -9.421 1.00 2.82 H new ATOM 441 N ILE A 51 63.605 3.339 -4.806 1.00 0.16 N ATOM 442 CA ILE A 51 63.286 4.349 -3.799 1.00 0.18 C ATOM 443 C ILE A 51 61.791 4.339 -3.478 1.00 0.13 C ATOM 444 O ILE A 51 60.952 4.519 -4.363 1.00 0.19 O ATOM 445 CB ILE A 51 63.701 5.734 -4.320 1.00 0.30 C ATOM 446 CG1 ILE A 51 65.199 5.735 -4.638 1.00 0.41 C ATOM 447 CG2 ILE A 51 63.412 6.812 -3.268 1.00 0.34 C ATOM 448 CD1 ILE A 51 65.569 7.025 -5.373 1.00 0.56 C ATOM 0 H ILE A 51 63.202 3.520 -5.725 1.00 0.16 H new ATOM 0 HA ILE A 51 63.833 4.121 -2.884 1.00 0.18 H new ATOM 0 HB ILE A 51 63.128 5.952 -5.221 1.00 0.30 H new ATOM 0 HG12 ILE A 51 65.776 5.651 -3.717 1.00 0.41 H new ATOM 0 HG13 ILE A 51 65.451 4.870 -5.252 1.00 0.41 H new ATOM 0 HG21 ILE A 51 63.712 7.786 -3.654 1.00 0.34 H new ATOM 0 HG22 ILE A 51 62.346 6.824 -3.042 1.00 0.34 H new ATOM 0 HG23 ILE A 51 63.973 6.593 -2.359 1.00 0.34 H new ATOM 0 HD11 ILE A 51 66.636 7.023 -5.598 1.00 0.56 H new ATOM 0 HD12 ILE A 51 65.003 7.090 -6.302 1.00 0.56 H new ATOM 0 HD13 ILE A 51 65.333 7.883 -4.744 1.00 0.56 H new ATOM 460 N ASN A 52 61.477 4.177 -2.197 1.00 0.17 N ATOM 461 CA ASN A 52 60.098 4.247 -1.730 1.00 0.18 C ATOM 462 C ASN A 52 60.053 4.946 -0.375 1.00 0.16 C ATOM 463 O ASN A 52 60.406 4.360 0.651 1.00 0.16 O ATOM 464 CB ASN A 52 59.511 2.840 -1.606 1.00 0.25 C ATOM 465 CG ASN A 52 57.996 2.918 -1.452 1.00 0.34 C ATOM 466 OD1 ASN A 52 57.303 3.386 -2.356 1.00 0.88 O ATOM 467 ND2 ASN A 52 57.438 2.486 -0.354 1.00 0.76 N ATOM 0 H ASN A 52 62.161 3.996 -1.462 1.00 0.17 H new ATOM 0 HA ASN A 52 59.507 4.813 -2.450 1.00 0.18 H new ATOM 0 HB2 ASN A 52 59.765 2.252 -2.488 1.00 0.25 H new ATOM 0 HB3 ASN A 52 59.946 2.330 -0.747 1.00 0.25 H new ATOM 0 HD21 ASN A 52 56.425 2.535 -0.243 1.00 0.76 H new ATOM 0 HD22 ASN A 52 58.015 2.099 0.393 1.00 0.76 H new ATOM 474 N GLY A 53 59.655 6.214 -0.378 1.00 0.17 N ATOM 475 CA GLY A 53 59.601 6.983 0.859 1.00 0.19 C ATOM 476 C GLY A 53 60.991 7.115 1.474 1.00 0.19 C ATOM 477 O GLY A 53 61.951 7.474 0.794 1.00 0.21 O ATOM 0 H GLY A 53 59.368 6.726 -1.213 1.00 0.17 H new ATOM 0 HA2 GLY A 53 59.191 7.973 0.660 1.00 0.19 H new ATOM 0 HA3 GLY A 53 58.930 6.496 1.566 1.00 0.19 H new ATOM 481 N ARG A 54 61.090 6.820 2.767 1.00 0.19 N ATOM 482 CA ARG A 54 62.367 6.912 3.476 1.00 0.20 C ATOM 483 C ARG A 54 63.255 5.678 3.260 1.00 0.20 C ATOM 484 O ARG A 54 64.440 5.712 3.594 1.00 0.21 O ATOM 485 CB ARG A 54 62.111 7.093 4.974 1.00 0.22 C ATOM 486 CG ARG A 54 63.386 7.581 5.669 1.00 0.24 C ATOM 487 CD ARG A 54 63.092 7.838 7.148 1.00 0.27 C ATOM 488 NE ARG A 54 62.849 6.568 7.841 1.00 0.25 N ATOM 489 CZ ARG A 54 62.077 6.456 8.933 1.00 0.38 C ATOM 490 NH1 ARG A 54 61.476 7.488 9.474 1.00 0.62 N ATOM 491 NH2 ARG A 54 61.919 5.279 9.475 1.00 0.41 N ATOM 0 H ARG A 54 60.306 6.516 3.345 1.00 0.19 H new ATOM 0 HA ARG A 54 62.898 7.773 3.069 1.00 0.20 H new ATOM 0 HB2 ARG A 54 61.305 7.810 5.129 1.00 0.22 H new ATOM 0 HB3 ARG A 54 61.787 6.149 5.412 1.00 0.22 H new ATOM 0 HG2 ARG A 54 64.176 6.837 5.568 1.00 0.24 H new ATOM 0 HG3 ARG A 54 63.745 8.494 5.194 1.00 0.24 H new ATOM 0 HD2 ARG A 54 63.932 8.358 7.609 1.00 0.27 H new ATOM 0 HD3 ARG A 54 62.222 8.487 7.247 1.00 0.27 H new ATOM 0 HE ARG A 54 63.290 5.725 7.473 1.00 0.25 H new ATOM 0 HH11 ARG A 54 61.588 8.416 9.065 1.00 0.62 H new ATOM 0 HH12 ARG A 54 60.897 7.363 10.304 1.00 0.62 H new ATOM 0 HH21 ARG A 54 62.379 4.464 9.068 1.00 0.41 H new ATOM 0 HH22 ARG A 54 61.336 5.174 10.305 1.00 0.41 H new ATOM 505 N GLU A 55 62.703 4.587 2.722 1.00 0.21 N ATOM 506 CA GLU A 55 63.458 3.345 2.594 1.00 0.23 C ATOM 507 C GLU A 55 63.916 3.124 1.156 1.00 0.21 C ATOM 508 O GLU A 55 63.186 3.412 0.209 1.00 0.23 O ATOM 509 CB GLU A 55 62.585 2.166 3.029 1.00 0.25 C ATOM 510 CG GLU A 55 62.191 2.335 4.501 1.00 0.93 C ATOM 511 CD GLU A 55 61.385 1.137 5.015 1.00 1.83 C ATOM 512 OE1 GLU A 55 60.981 0.302 4.219 1.00 2.29 O ATOM 513 OE2 GLU A 55 61.183 1.072 6.217 1.00 2.44 O ATOM 0 H GLU A 55 61.746 4.541 2.372 1.00 0.21 H new ATOM 0 HA GLU A 55 64.339 3.417 3.232 1.00 0.23 H new ATOM 0 HB2 GLU A 55 61.692 2.112 2.407 1.00 0.25 H new ATOM 0 HB3 GLU A 55 63.126 1.230 2.892 1.00 0.25 H new ATOM 0 HG2 GLU A 55 63.089 2.455 5.106 1.00 0.93 H new ATOM 0 HG3 GLU A 55 61.603 3.246 4.618 1.00 0.93 H new ATOM 520 N ILE A 56 65.136 2.623 1.002 1.00 0.18 N ATOM 521 CA ILE A 56 65.650 2.247 -0.312 1.00 0.17 C ATOM 522 C ILE A 56 66.003 0.763 -0.302 1.00 0.15 C ATOM 523 O ILE A 56 66.701 0.296 0.596 1.00 0.13 O ATOM 524 CB ILE A 56 66.900 3.068 -0.651 1.00 0.18 C ATOM 525 CG1 ILE A 56 66.574 4.563 -0.582 1.00 0.20 C ATOM 526 CG2 ILE A 56 67.381 2.729 -2.067 1.00 0.18 C ATOM 527 CD1 ILE A 56 67.860 5.378 -0.740 1.00 0.22 C ATOM 0 H ILE A 56 65.789 2.467 1.770 1.00 0.18 H new ATOM 0 HA ILE A 56 64.887 2.445 -1.065 1.00 0.17 H new ATOM 0 HB ILE A 56 67.682 2.828 0.069 1.00 0.18 H new ATOM 0 HG12 ILE A 56 65.865 4.827 -1.367 1.00 0.20 H new ATOM 0 HG13 ILE A 56 66.098 4.798 0.370 1.00 0.20 H new ATOM 0 HG21 ILE A 56 68.269 3.316 -2.300 1.00 0.18 H new ATOM 0 HG22 ILE A 56 67.622 1.668 -2.125 1.00 0.18 H new ATOM 0 HG23 ILE A 56 66.594 2.962 -2.784 1.00 0.18 H new ATOM 0 HD11 ILE A 56 67.625 6.441 -0.691 1.00 0.22 H new ATOM 0 HD12 ILE A 56 68.554 5.122 0.061 1.00 0.22 H new ATOM 0 HD13 ILE A 56 68.318 5.152 -1.703 1.00 0.22 H new ATOM 539 N ASN A 57 65.523 0.025 -1.299 1.00 0.16 N ATOM 540 CA ASN A 57 65.875 -1.388 -1.424 1.00 0.16 C ATOM 541 C ASN A 57 66.906 -1.540 -2.534 1.00 0.15 C ATOM 542 O ASN A 57 66.700 -1.060 -3.645 1.00 0.17 O ATOM 543 CB ASN A 57 64.632 -2.220 -1.740 1.00 0.19 C ATOM 544 CG ASN A 57 63.790 -2.389 -0.480 1.00 0.24 C ATOM 545 OD1 ASN A 57 64.177 -3.121 0.431 1.00 1.23 O ATOM 546 ND2 ASN A 57 62.659 -1.748 -0.368 1.00 0.96 N ATOM 0 H ASN A 57 64.897 0.375 -2.024 1.00 0.16 H new ATOM 0 HA ASN A 57 66.292 -1.745 -0.483 1.00 0.16 H new ATOM 0 HB2 ASN A 57 64.045 -1.732 -2.518 1.00 0.19 H new ATOM 0 HB3 ASN A 57 64.925 -3.196 -2.126 1.00 0.19 H new ATOM 0 HD21 ASN A 57 62.095 -1.853 0.475 1.00 0.96 H new ATOM 0 HD22 ASN A 57 62.339 -1.142 -1.123 1.00 0.96 H new ATOM 553 N VAL A 58 68.013 -2.213 -2.239 1.00 0.14 N ATOM 554 CA VAL A 58 69.168 -2.193 -3.137 1.00 0.13 C ATOM 555 C VAL A 58 69.611 -3.608 -3.497 1.00 0.11 C ATOM 556 O VAL A 58 69.611 -4.506 -2.654 1.00 0.10 O ATOM 557 CB VAL A 58 70.329 -1.447 -2.465 1.00 0.14 C ATOM 558 CG1 VAL A 58 71.507 -1.323 -3.437 1.00 0.15 C ATOM 559 CG2 VAL A 58 69.894 -0.040 -2.036 1.00 0.16 C ATOM 0 H VAL A 58 68.137 -2.774 -1.396 1.00 0.14 H new ATOM 0 HA VAL A 58 68.878 -1.681 -4.055 1.00 0.13 H new ATOM 0 HB VAL A 58 70.630 -2.016 -1.585 1.00 0.14 H new ATOM 0 HG11 VAL A 58 72.326 -0.792 -2.951 1.00 0.15 H new ATOM 0 HG12 VAL A 58 71.843 -2.318 -3.730 1.00 0.15 H new ATOM 0 HG13 VAL A 58 71.192 -0.771 -4.322 1.00 0.15 H new ATOM 0 HG21 VAL A 58 70.732 0.471 -1.562 1.00 0.16 H new ATOM 0 HG22 VAL A 58 69.573 0.524 -2.912 1.00 0.16 H new ATOM 0 HG23 VAL A 58 69.068 -0.114 -1.329 1.00 0.16 H new ATOM 569 N THR A 59 70.003 -3.782 -4.756 1.00 0.12 N ATOM 570 CA THR A 59 70.566 -5.046 -5.220 1.00 0.12 C ATOM 571 C THR A 59 71.989 -4.821 -5.722 1.00 0.14 C ATOM 572 O THR A 59 72.239 -3.928 -6.535 1.00 0.15 O ATOM 573 CB THR A 59 69.704 -5.607 -6.356 1.00 0.15 C ATOM 574 OG1 THR A 59 68.358 -5.710 -5.915 1.00 0.15 O ATOM 575 CG2 THR A 59 70.207 -6.992 -6.780 1.00 0.17 C ATOM 0 H THR A 59 69.941 -3.061 -5.475 1.00 0.12 H new ATOM 0 HA THR A 59 70.583 -5.757 -4.394 1.00 0.12 H new ATOM 0 HB THR A 59 69.767 -4.934 -7.211 1.00 0.15 H new ATOM 0 HG1 THR A 59 67.803 -6.067 -6.639 1.00 0.15 H new ATOM 0 HG21 THR A 59 69.583 -7.374 -7.588 1.00 0.17 H new ATOM 0 HG22 THR A 59 71.238 -6.915 -7.124 1.00 0.17 H new ATOM 0 HG23 THR A 59 70.158 -7.673 -5.930 1.00 0.17 H new ATOM 583 N LYS A 60 72.923 -5.623 -5.223 1.00 0.15 N ATOM 584 CA LYS A 60 74.308 -5.548 -5.674 1.00 0.20 C ATOM 585 C LYS A 60 74.512 -6.391 -6.927 1.00 0.24 C ATOM 586 O LYS A 60 73.768 -7.340 -7.175 1.00 0.24 O ATOM 587 CB LYS A 60 75.247 -6.057 -4.580 1.00 0.21 C ATOM 588 CG LYS A 60 75.192 -5.125 -3.369 1.00 0.87 C ATOM 589 CD LYS A 60 76.218 -5.591 -2.334 1.00 0.89 C ATOM 590 CE LYS A 60 76.101 -4.737 -1.069 1.00 1.70 C ATOM 591 NZ LYS A 60 77.376 -4.812 -0.302 1.00 1.91 N ATOM 0 H LYS A 60 72.748 -6.330 -4.509 1.00 0.15 H new ATOM 0 HA LYS A 60 74.532 -4.505 -5.899 1.00 0.20 H new ATOM 0 HB2 LYS A 60 74.962 -7.067 -4.285 1.00 0.21 H new ATOM 0 HB3 LYS A 60 76.267 -6.112 -4.961 1.00 0.21 H new ATOM 0 HG2 LYS A 60 75.403 -4.100 -3.673 1.00 0.87 H new ATOM 0 HG3 LYS A 60 74.192 -5.129 -2.936 1.00 0.87 H new ATOM 0 HD2 LYS A 60 76.053 -6.641 -2.092 1.00 0.89 H new ATOM 0 HD3 LYS A 60 77.224 -5.513 -2.745 1.00 0.89 H new ATOM 0 HE2 LYS A 60 75.884 -3.702 -1.334 1.00 1.70 H new ATOM 0 HE3 LYS A 60 75.273 -5.089 -0.454 1.00 1.70 H new ATOM 0 HZ1 LYS A 60 77.430 -4.012 0.361 1.00 1.91 H new ATOM 0 HZ2 LYS A 60 77.409 -5.705 0.230 1.00 1.91 H new ATOM 0 HZ3 LYS A 60 78.180 -4.771 -0.960 1.00 1.91 H new ATOM 605 N LYS A 61 75.546 -6.067 -7.695 1.00 0.31 N ATOM 606 CA LYS A 61 75.860 -6.844 -8.892 1.00 0.36 C ATOM 607 C LYS A 61 76.019 -8.341 -8.585 1.00 0.33 C ATOM 608 O LYS A 61 75.805 -9.180 -9.460 1.00 0.35 O ATOM 609 CB LYS A 61 77.123 -6.281 -9.561 1.00 0.46 C ATOM 610 CG LYS A 61 78.366 -6.539 -8.701 1.00 1.13 C ATOM 611 CD LYS A 61 79.578 -5.859 -9.340 1.00 1.08 C ATOM 612 CE LYS A 61 80.859 -6.373 -8.681 1.00 2.17 C ATOM 613 NZ LYS A 61 81.993 -5.472 -9.031 1.00 2.43 N ATOM 0 H LYS A 61 76.174 -5.284 -7.516 1.00 0.31 H new ATOM 0 HA LYS A 61 75.020 -6.754 -9.581 1.00 0.36 H new ATOM 0 HB2 LYS A 61 77.254 -6.739 -10.541 1.00 0.46 H new ATOM 0 HB3 LYS A 61 77.005 -5.210 -9.723 1.00 0.46 H new ATOM 0 HG2 LYS A 61 78.210 -6.155 -7.693 1.00 1.13 H new ATOM 0 HG3 LYS A 61 78.543 -7.611 -8.610 1.00 1.13 H new ATOM 0 HD2 LYS A 61 79.600 -6.063 -10.410 1.00 1.08 H new ATOM 0 HD3 LYS A 61 79.505 -4.778 -9.223 1.00 1.08 H new ATOM 0 HE2 LYS A 61 80.733 -6.414 -7.599 1.00 2.17 H new ATOM 0 HE3 LYS A 61 81.071 -7.389 -9.016 1.00 2.17 H new ATOM 0 HZ1 LYS A 61 82.783 -5.637 -8.375 1.00 2.43 H new ATOM 0 HZ2 LYS A 61 82.305 -5.668 -10.004 1.00 2.43 H new ATOM 0 HZ3 LYS A 61 81.684 -4.481 -8.959 1.00 2.43 H new ATOM 627 N ASP A 62 76.395 -8.676 -7.351 1.00 0.29 N ATOM 628 CA ASP A 62 76.638 -10.070 -6.981 1.00 0.30 C ATOM 629 C ASP A 62 75.370 -10.789 -6.498 1.00 0.28 C ATOM 630 O ASP A 62 75.462 -11.825 -5.840 1.00 0.30 O ATOM 631 CB ASP A 62 77.702 -10.126 -5.883 1.00 0.32 C ATOM 632 CG ASP A 62 78.315 -11.521 -5.810 1.00 0.40 C ATOM 633 OD1 ASP A 62 79.295 -11.752 -6.498 1.00 1.11 O ATOM 634 OD2 ASP A 62 77.795 -12.338 -5.068 1.00 0.81 O ATOM 0 H ASP A 62 76.537 -8.006 -6.595 1.00 0.29 H new ATOM 0 HA ASP A 62 76.979 -10.586 -7.878 1.00 0.30 H new ATOM 0 HB2 ASP A 62 78.480 -9.390 -6.083 1.00 0.32 H new ATOM 0 HB3 ASP A 62 77.257 -9.866 -4.922 1.00 0.32 H new ATOM 639 N SER A 63 74.188 -10.252 -6.817 1.00 0.26 N ATOM 640 CA SER A 63 72.912 -10.882 -6.450 1.00 0.28 C ATOM 641 C SER A 63 72.593 -10.784 -4.953 1.00 0.24 C ATOM 642 O SER A 63 71.514 -11.207 -4.535 1.00 0.26 O ATOM 643 CB SER A 63 72.883 -12.354 -6.875 1.00 0.36 C ATOM 644 OG SER A 63 71.536 -12.809 -6.889 1.00 1.09 O ATOM 0 H SER A 63 74.087 -9.377 -7.332 1.00 0.26 H new ATOM 0 HA SER A 63 72.146 -10.323 -6.987 1.00 0.28 H new ATOM 0 HB2 SER A 63 73.329 -12.469 -7.863 1.00 0.36 H new ATOM 0 HB3 SER A 63 73.476 -12.956 -6.186 1.00 0.36 H new ATOM 0 HG SER A 63 71.067 -12.467 -6.100 1.00 1.09 H new ATOM 650 N ASN A 64 73.503 -10.238 -4.144 1.00 0.20 N ATOM 651 CA ASN A 64 73.233 -10.055 -2.722 1.00 0.18 C ATOM 652 C ASN A 64 72.243 -8.911 -2.528 1.00 0.15 C ATOM 653 O ASN A 64 72.376 -7.861 -3.155 1.00 0.14 O ATOM 654 CB ASN A 64 74.534 -9.736 -1.983 1.00 0.19 C ATOM 655 CG ASN A 64 75.505 -10.906 -2.106 1.00 0.24 C ATOM 656 OD1 ASN A 64 75.083 -12.049 -2.284 1.00 0.85 O ATOM 657 ND2 ASN A 64 76.789 -10.688 -2.025 1.00 0.87 N ATOM 0 H ASN A 64 74.423 -9.919 -4.447 1.00 0.20 H new ATOM 0 HA ASN A 64 72.807 -10.974 -2.320 1.00 0.18 H new ATOM 0 HB2 ASN A 64 74.985 -8.834 -2.396 1.00 0.19 H new ATOM 0 HB3 ASN A 64 74.325 -9.535 -0.932 1.00 0.19 H new ATOM 0 HD21 ASN A 64 77.445 -11.465 -2.109 1.00 0.87 H new ATOM 0 HD22 ASN A 64 77.137 -9.741 -1.878 1.00 0.87 H new ATOM 664 N ARG A 65 71.247 -9.112 -1.667 1.00 0.15 N ATOM 665 CA ARG A 65 70.219 -8.094 -1.453 1.00 0.14 C ATOM 666 C ARG A 65 70.308 -7.502 -0.050 1.00 0.12 C ATOM 667 O ARG A 65 70.608 -8.197 0.925 1.00 0.14 O ATOM 668 CB ARG A 65 68.835 -8.715 -1.648 1.00 0.18 C ATOM 669 CG ARG A 65 68.687 -9.198 -3.092 1.00 0.21 C ATOM 670 CD ARG A 65 67.267 -9.725 -3.312 1.00 0.51 C ATOM 671 NE ARG A 65 67.163 -10.373 -4.621 1.00 1.47 N ATOM 672 CZ ARG A 65 66.021 -10.889 -5.103 1.00 2.00 C ATOM 673 NH1 ARG A 65 64.898 -10.855 -4.428 1.00 2.52 N ATOM 674 NH2 ARG A 65 66.030 -11.445 -6.284 1.00 2.51 N ATOM 0 H ARG A 65 71.130 -9.960 -1.112 1.00 0.15 H new ATOM 0 HA ARG A 65 70.380 -7.295 -2.176 1.00 0.14 H new ATOM 0 HB2 ARG A 65 68.699 -9.549 -0.959 1.00 0.18 H new ATOM 0 HB3 ARG A 65 68.061 -7.983 -1.418 1.00 0.18 H new ATOM 0 HG2 ARG A 65 68.894 -8.381 -3.783 1.00 0.21 H new ATOM 0 HG3 ARG A 65 69.414 -9.983 -3.300 1.00 0.21 H new ATOM 0 HD2 ARG A 65 67.009 -10.435 -2.526 1.00 0.51 H new ATOM 0 HD3 ARG A 65 66.553 -8.904 -3.247 1.00 0.51 H new ATOM 0 HE ARG A 65 68.002 -10.436 -5.197 1.00 1.47 H new ATOM 0 HH11 ARG A 65 64.872 -10.426 -3.503 1.00 2.52 H new ATOM 0 HH12 ARG A 65 64.050 -11.258 -4.828 1.00 2.52 H new ATOM 0 HH21 ARG A 65 66.895 -11.482 -6.824 1.00 2.51 H new ATOM 0 HH22 ARG A 65 65.172 -11.843 -6.667 1.00 2.51 H new ATOM 688 N TYR A 66 70.018 -6.209 0.048 1.00 0.10 N ATOM 689 CA TYR A 66 70.016 -5.539 1.342 1.00 0.10 C ATOM 690 C TYR A 66 69.074 -4.337 1.337 1.00 0.09 C ATOM 691 O TYR A 66 68.653 -3.867 0.282 1.00 0.10 O ATOM 692 CB TYR A 66 71.436 -5.102 1.711 1.00 0.10 C ATOM 693 CG TYR A 66 71.990 -3.970 0.876 1.00 0.09 C ATOM 694 CD1 TYR A 66 71.690 -2.642 1.204 1.00 0.09 C ATOM 695 CD2 TYR A 66 72.828 -4.249 -0.211 1.00 0.12 C ATOM 696 CE1 TYR A 66 72.228 -1.594 0.448 1.00 0.12 C ATOM 697 CE2 TYR A 66 73.363 -3.200 -0.969 1.00 0.15 C ATOM 698 CZ TYR A 66 73.064 -1.873 -0.639 1.00 0.15 C ATOM 699 OH TYR A 66 73.595 -0.841 -1.382 1.00 0.19 O ATOM 0 H TYR A 66 69.784 -5.610 -0.744 1.00 0.10 H new ATOM 0 HA TYR A 66 69.657 -6.245 2.091 1.00 0.10 H new ATOM 0 HB2 TYR A 66 71.447 -4.801 2.759 1.00 0.10 H new ATOM 0 HB3 TYR A 66 72.101 -5.961 1.619 1.00 0.10 H new ATOM 0 HD1 TYR A 66 71.043 -2.426 2.041 1.00 0.09 H new ATOM 0 HD2 TYR A 66 73.061 -5.273 -0.464 1.00 0.12 H new ATOM 0 HE1 TYR A 66 71.998 -0.570 0.704 1.00 0.12 H new ATOM 0 HE2 TYR A 66 74.007 -3.415 -1.809 1.00 0.15 H new ATOM 0 HH TYR A 66 74.572 -0.852 -1.306 1.00 0.19 H new ATOM 709 N THR A 67 68.753 -3.848 2.530 1.00 0.09 N ATOM 710 CA THR A 67 67.870 -2.694 2.674 1.00 0.10 C ATOM 711 C THR A 67 68.549 -1.623 3.520 1.00 0.09 C ATOM 712 O THR A 67 69.176 -1.921 4.538 1.00 0.10 O ATOM 713 CB THR A 67 66.557 -3.121 3.336 1.00 0.12 C ATOM 714 OG1 THR A 67 66.015 -4.228 2.632 1.00 0.14 O ATOM 715 CG2 THR A 67 65.561 -1.960 3.302 1.00 0.14 C ATOM 0 H THR A 67 69.091 -4.232 3.412 1.00 0.09 H new ATOM 0 HA THR A 67 67.656 -2.286 1.686 1.00 0.10 H new ATOM 0 HB THR A 67 66.748 -3.402 4.372 1.00 0.12 H new ATOM 0 HG1 THR A 67 65.434 -3.905 1.912 1.00 0.14 H new ATOM 0 HG21 THR A 67 64.628 -2.267 3.774 1.00 0.14 H new ATOM 0 HG22 THR A 67 65.977 -1.108 3.840 1.00 0.14 H new ATOM 0 HG23 THR A 67 65.368 -1.676 2.267 1.00 0.14 H new ATOM 723 N THR A 68 68.426 -0.369 3.095 1.00 0.09 N ATOM 724 CA THR A 68 69.041 0.740 3.821 1.00 0.09 C ATOM 725 C THR A 68 68.007 1.813 4.148 1.00 0.11 C ATOM 726 O THR A 68 67.108 2.082 3.354 1.00 0.14 O ATOM 727 CB THR A 68 70.174 1.342 2.982 1.00 0.10 C ATOM 728 OG1 THR A 68 70.779 2.407 3.701 1.00 0.11 O ATOM 729 CG2 THR A 68 69.624 1.863 1.652 1.00 0.12 C ATOM 0 H THR A 68 67.911 -0.095 2.258 1.00 0.09 H new ATOM 0 HA THR A 68 69.447 0.359 4.758 1.00 0.09 H new ATOM 0 HB THR A 68 70.917 0.571 2.778 1.00 0.10 H new ATOM 0 HG1 THR A 68 71.106 2.075 4.563 1.00 0.11 H new ATOM 0 HG21 THR A 68 70.437 2.289 1.064 1.00 0.12 H new ATOM 0 HG22 THR A 68 69.168 1.041 1.100 1.00 0.12 H new ATOM 0 HG23 THR A 68 68.875 2.631 1.844 1.00 0.12 H new ATOM 737 N TYR A 69 68.144 2.424 5.321 1.00 0.09 N ATOM 738 CA TYR A 69 67.231 3.488 5.731 1.00 0.10 C ATOM 739 C TYR A 69 67.923 4.842 5.625 1.00 0.10 C ATOM 740 O TYR A 69 69.098 4.971 5.975 1.00 0.09 O ATOM 741 CB TYR A 69 66.778 3.256 7.173 1.00 0.12 C ATOM 742 CG TYR A 69 66.080 1.932 7.377 1.00 0.16 C ATOM 743 CD1 TYR A 69 64.692 1.839 7.220 1.00 0.16 C ATOM 744 CD2 TYR A 69 66.823 0.797 7.722 1.00 0.26 C ATOM 745 CE1 TYR A 69 64.047 0.612 7.408 1.00 0.20 C ATOM 746 CE2 TYR A 69 66.177 -0.432 7.910 1.00 0.30 C ATOM 747 CZ TYR A 69 64.789 -0.524 7.753 1.00 0.24 C ATOM 748 OH TYR A 69 64.153 -1.735 7.937 1.00 0.29 O ATOM 0 H TYR A 69 68.872 2.204 6.000 1.00 0.09 H new ATOM 0 HA TYR A 69 66.362 3.479 5.073 1.00 0.10 H new ATOM 0 HB2 TYR A 69 67.646 3.306 7.831 1.00 0.12 H new ATOM 0 HB3 TYR A 69 66.106 4.062 7.469 1.00 0.12 H new ATOM 0 HD1 TYR A 69 64.119 2.715 6.954 1.00 0.16 H new ATOM 0 HD2 TYR A 69 67.894 0.869 7.843 1.00 0.26 H new ATOM 0 HE1 TYR A 69 62.976 0.541 7.287 1.00 0.20 H new ATOM 0 HE2 TYR A 69 66.750 -1.308 8.176 1.00 0.30 H new ATOM 0 HH TYR A 69 64.814 -2.419 8.171 1.00 0.29 H new ATOM 758 N ILE A 70 67.199 5.849 5.145 1.00 0.12 N ATOM 759 CA ILE A 70 67.776 7.186 5.010 1.00 0.13 C ATOM 760 C ILE A 70 67.407 8.034 6.233 1.00 0.13 C ATOM 761 O ILE A 70 66.239 8.412 6.358 1.00 0.16 O ATOM 762 CB ILE A 70 67.238 7.896 3.758 1.00 0.17 C ATOM 763 CG1 ILE A 70 67.326 6.997 2.516 1.00 0.18 C ATOM 764 CG2 ILE A 70 68.076 9.151 3.508 1.00 0.19 C ATOM 765 CD1 ILE A 70 66.559 7.638 1.353 1.00 0.34 C ATOM 0 H ILE A 70 66.227 5.770 4.847 1.00 0.12 H new ATOM 0 HA ILE A 70 68.857 7.075 4.928 1.00 0.13 H new ATOM 0 HB ILE A 70 66.191 8.145 3.930 1.00 0.17 H new ATOM 0 HG12 ILE A 70 68.369 6.848 2.237 1.00 0.18 H new ATOM 0 HG13 ILE A 70 66.912 6.013 2.738 1.00 0.18 H new ATOM 0 HG21 ILE A 70 67.705 9.666 2.622 1.00 0.19 H new ATOM 0 HG22 ILE A 70 68.003 9.815 4.370 1.00 0.19 H new ATOM 0 HG23 ILE A 70 69.117 8.868 3.354 1.00 0.19 H new ATOM 0 HD11 ILE A 70 66.625 6.995 0.475 1.00 0.34 H new ATOM 0 HD12 ILE A 70 65.513 7.764 1.632 1.00 0.34 H new ATOM 0 HD13 ILE A 70 66.993 8.611 1.124 1.00 0.34 H new ATOM 777 N PRO A 71 68.326 8.353 7.127 1.00 0.13 N ATOM 778 CA PRO A 71 67.976 9.148 8.347 1.00 0.14 C ATOM 779 C PRO A 71 67.269 10.459 7.998 1.00 0.14 C ATOM 780 O PRO A 71 66.327 10.863 8.678 1.00 0.14 O ATOM 781 CB PRO A 71 69.313 9.399 9.060 1.00 0.16 C ATOM 782 CG PRO A 71 70.385 8.990 8.105 1.00 0.18 C ATOM 783 CD PRO A 71 69.757 7.997 7.131 1.00 0.16 C ATOM 0 HA PRO A 71 67.271 8.611 8.982 1.00 0.14 H new ATOM 0 HB2 PRO A 71 69.416 10.449 9.333 1.00 0.16 H new ATOM 0 HB3 PRO A 71 69.375 8.822 9.983 1.00 0.16 H new ATOM 0 HG2 PRO A 71 70.779 9.856 7.573 1.00 0.18 H new ATOM 0 HG3 PRO A 71 71.221 8.534 8.635 1.00 0.18 H new ATOM 0 HD2 PRO A 71 70.192 8.085 6.136 1.00 0.16 H new ATOM 0 HD3 PRO A 71 69.911 6.968 7.456 1.00 0.16 H new ATOM 791 N VAL A 72 67.729 11.116 6.938 1.00 0.16 N ATOM 792 CA VAL A 72 67.102 12.349 6.475 1.00 0.19 C ATOM 793 C VAL A 72 66.995 12.324 4.953 1.00 0.21 C ATOM 794 O VAL A 72 67.917 11.876 4.271 1.00 0.30 O ATOM 795 CB VAL A 72 67.916 13.569 6.924 1.00 0.20 C ATOM 796 CG1 VAL A 72 67.196 14.853 6.509 1.00 1.34 C ATOM 797 CG2 VAL A 72 68.073 13.553 8.447 1.00 1.40 C ATOM 0 H VAL A 72 68.532 10.816 6.385 1.00 0.16 H new ATOM 0 HA VAL A 72 66.105 12.423 6.909 1.00 0.19 H new ATOM 0 HB VAL A 72 68.898 13.532 6.453 1.00 0.20 H new ATOM 0 HG11 VAL A 72 67.778 15.717 6.830 1.00 1.34 H new ATOM 0 HG12 VAL A 72 67.084 14.873 5.425 1.00 1.34 H new ATOM 0 HG13 VAL A 72 66.211 14.885 6.976 1.00 1.34 H new ATOM 0 HG21 VAL A 72 68.652 14.421 8.762 1.00 1.40 H new ATOM 0 HG22 VAL A 72 67.089 13.584 8.915 1.00 1.40 H new ATOM 0 HG23 VAL A 72 68.590 12.643 8.750 1.00 1.40 H new ATOM 807 N GLN A 73 65.875 12.809 4.422 1.00 0.34 N ATOM 808 CA GLN A 73 65.660 12.780 2.978 1.00 0.41 C ATOM 809 C GLN A 73 66.783 13.518 2.255 1.00 0.28 C ATOM 810 O GLN A 73 67.080 14.672 2.562 1.00 0.37 O ATOM 811 CB GLN A 73 64.316 13.428 2.636 1.00 0.66 C ATOM 812 CG GLN A 73 63.179 12.593 3.230 1.00 1.37 C ATOM 813 CD GLN A 73 61.831 13.265 2.978 1.00 1.56 C ATOM 814 OE1 GLN A 73 61.768 14.459 2.682 1.00 1.56 O ATOM 815 NE2 GLN A 73 60.738 12.560 3.077 1.00 2.32 N ATOM 0 H GLN A 73 65.113 13.221 4.961 1.00 0.34 H new ATOM 0 HA GLN A 73 65.654 11.740 2.651 1.00 0.41 H new ATOM 0 HB2 GLN A 73 64.279 14.444 3.030 1.00 0.66 H new ATOM 0 HB3 GLN A 73 64.201 13.501 1.555 1.00 0.66 H new ATOM 0 HG2 GLN A 73 63.183 11.597 2.788 1.00 1.37 H new ATOM 0 HG3 GLN A 73 63.334 12.467 4.302 1.00 1.37 H new ATOM 0 HE21 GLN A 73 60.789 11.571 3.322 1.00 2.32 H new ATOM 0 HE22 GLN A 73 59.832 12.998 2.909 1.00 2.32 H new ATOM 824 N ASP A 74 67.401 12.839 1.293 1.00 0.27 N ATOM 825 CA ASP A 74 68.531 13.404 0.562 1.00 0.39 C ATOM 826 C ASP A 74 68.214 13.517 -0.932 1.00 0.34 C ATOM 827 O ASP A 74 68.478 12.576 -1.682 1.00 0.32 O ATOM 828 CB ASP A 74 69.752 12.502 0.762 1.00 0.60 C ATOM 829 CG ASP A 74 70.972 13.076 0.049 1.00 1.00 C ATOM 830 OD1 ASP A 74 71.065 14.288 -0.055 1.00 1.52 O ATOM 831 OD2 ASP A 74 71.800 12.289 -0.378 1.00 1.61 O ATOM 0 H ASP A 74 67.139 11.897 1.002 1.00 0.27 H new ATOM 0 HA ASP A 74 68.735 14.405 0.944 1.00 0.39 H new ATOM 0 HB2 ASP A 74 69.963 12.398 1.826 1.00 0.60 H new ATOM 0 HB3 ASP A 74 69.539 11.504 0.380 1.00 0.60 H new ATOM 836 N PRO A 75 67.661 14.622 -1.387 1.00 0.36 N ATOM 837 CA PRO A 75 67.386 14.813 -2.848 1.00 0.36 C ATOM 838 C PRO A 75 68.653 14.706 -3.696 1.00 0.29 C ATOM 839 O PRO A 75 68.601 14.300 -4.857 1.00 0.30 O ATOM 840 CB PRO A 75 66.797 16.224 -2.937 1.00 0.47 C ATOM 841 CG PRO A 75 66.255 16.497 -1.577 1.00 0.53 C ATOM 842 CD PRO A 75 67.216 15.802 -0.618 1.00 0.45 C ATOM 0 HA PRO A 75 66.718 14.043 -3.233 1.00 0.36 H new ATOM 0 HB2 PRO A 75 67.558 16.954 -3.213 1.00 0.47 H new ATOM 0 HB3 PRO A 75 66.014 16.279 -3.693 1.00 0.47 H new ATOM 0 HG2 PRO A 75 66.207 17.568 -1.380 1.00 0.53 H new ATOM 0 HG3 PRO A 75 65.242 16.108 -1.471 1.00 0.53 H new ATOM 0 HD2 PRO A 75 68.053 16.446 -0.348 1.00 0.45 H new ATOM 0 HD3 PRO A 75 66.722 15.515 0.310 1.00 0.45 H new ATOM 850 N LYS A 76 69.789 15.076 -3.110 1.00 0.26 N ATOM 851 CA LYS A 76 71.068 15.006 -3.814 1.00 0.26 C ATOM 852 C LYS A 76 71.424 13.569 -4.204 1.00 0.22 C ATOM 853 O LYS A 76 72.097 13.341 -5.212 1.00 0.22 O ATOM 854 CB LYS A 76 72.179 15.601 -2.947 1.00 0.28 C ATOM 855 CG LYS A 76 73.475 15.683 -3.756 1.00 0.36 C ATOM 856 CD LYS A 76 74.604 16.205 -2.865 1.00 0.82 C ATOM 857 CE LYS A 76 75.856 16.442 -3.712 1.00 0.97 C ATOM 858 NZ LYS A 76 76.514 15.137 -4.002 1.00 1.84 N ATOM 0 H LYS A 76 69.851 15.426 -2.154 1.00 0.26 H new ATOM 0 HA LYS A 76 70.971 15.586 -4.732 1.00 0.26 H new ATOM 0 HB2 LYS A 76 71.891 16.594 -2.601 1.00 0.28 H new ATOM 0 HB3 LYS A 76 72.331 14.986 -2.060 1.00 0.28 H new ATOM 0 HG2 LYS A 76 73.733 14.700 -4.149 1.00 0.36 H new ATOM 0 HG3 LYS A 76 73.340 16.343 -4.613 1.00 0.36 H new ATOM 0 HD2 LYS A 76 74.299 17.132 -2.380 1.00 0.82 H new ATOM 0 HD3 LYS A 76 74.818 15.487 -2.073 1.00 0.82 H new ATOM 0 HE2 LYS A 76 75.589 16.942 -4.643 1.00 0.97 H new ATOM 0 HE3 LYS A 76 76.546 17.100 -3.184 1.00 0.97 H new ATOM 0 HZ1 LYS A 76 77.365 15.298 -4.578 1.00 1.84 H new ATOM 0 HZ2 LYS A 76 76.782 14.677 -3.108 1.00 1.84 H new ATOM 0 HZ3 LYS A 76 75.855 14.524 -4.523 1.00 1.84 H new ATOM 872 N LEU A 77 70.971 12.595 -3.417 1.00 0.20 N ATOM 873 CA LEU A 77 71.308 11.199 -3.673 1.00 0.20 C ATOM 874 C LEU A 77 70.905 10.793 -5.089 1.00 0.19 C ATOM 875 O LEU A 77 71.618 10.039 -5.750 1.00 0.19 O ATOM 876 CB LEU A 77 70.600 10.296 -2.658 1.00 0.23 C ATOM 877 CG LEU A 77 71.072 8.851 -2.835 1.00 0.25 C ATOM 878 CD1 LEU A 77 72.523 8.726 -2.366 1.00 0.26 C ATOM 879 CD2 LEU A 77 70.188 7.923 -1.998 1.00 0.27 C ATOM 0 H LEU A 77 70.375 12.746 -2.603 1.00 0.20 H new ATOM 0 HA LEU A 77 72.387 11.084 -3.572 1.00 0.20 H new ATOM 0 HB2 LEU A 77 70.812 10.636 -1.644 1.00 0.23 H new ATOM 0 HB3 LEU A 77 69.520 10.355 -2.795 1.00 0.23 H new ATOM 0 HG LEU A 77 71.004 8.573 -3.887 1.00 0.25 H new ATOM 0 HD11 LEU A 77 72.859 7.697 -2.492 1.00 0.26 H new ATOM 0 HD12 LEU A 77 73.155 9.389 -2.957 1.00 0.26 H new ATOM 0 HD13 LEU A 77 72.591 9.003 -1.314 1.00 0.26 H new ATOM 0 HD21 LEU A 77 70.522 6.893 -2.122 1.00 0.27 H new ATOM 0 HD22 LEU A 77 70.259 8.203 -0.947 1.00 0.27 H new ATOM 0 HD23 LEU A 77 69.153 8.011 -2.328 1.00 0.27 H new ATOM 891 N LEU A 78 69.775 11.312 -5.562 1.00 0.20 N ATOM 892 CA LEU A 78 69.293 10.970 -6.896 1.00 0.24 C ATOM 893 C LEU A 78 70.335 11.343 -7.944 1.00 0.21 C ATOM 894 O LEU A 78 70.684 10.539 -8.809 1.00 0.22 O ATOM 895 CB LEU A 78 67.987 11.712 -7.187 1.00 0.31 C ATOM 896 CG LEU A 78 66.937 11.359 -6.131 1.00 0.37 C ATOM 897 CD1 LEU A 78 65.674 12.188 -6.373 1.00 0.45 C ATOM 898 CD2 LEU A 78 66.587 9.871 -6.231 1.00 0.47 C ATOM 0 H LEU A 78 69.182 11.964 -5.048 1.00 0.20 H new ATOM 0 HA LEU A 78 69.114 9.896 -6.937 1.00 0.24 H new ATOM 0 HB2 LEU A 78 68.163 12.788 -7.191 1.00 0.31 H new ATOM 0 HB3 LEU A 78 67.621 11.446 -8.179 1.00 0.31 H new ATOM 0 HG LEU A 78 67.336 11.575 -5.140 1.00 0.37 H new ATOM 0 HD11 LEU A 78 64.925 11.938 -5.622 1.00 0.45 H new ATOM 0 HD12 LEU A 78 65.916 13.249 -6.305 1.00 0.45 H new ATOM 0 HD13 LEU A 78 65.280 11.969 -7.365 1.00 0.45 H new ATOM 0 HD21 LEU A 78 65.839 9.622 -5.478 1.00 0.47 H new ATOM 0 HD22 LEU A 78 66.189 9.657 -7.223 1.00 0.47 H new ATOM 0 HD23 LEU A 78 67.484 9.274 -6.063 1.00 0.47 H new ATOM 910 N ASP A 79 70.867 12.554 -7.829 1.00 0.20 N ATOM 911 CA ASP A 79 71.845 13.037 -8.799 1.00 0.23 C ATOM 912 C ASP A 79 73.080 12.144 -8.810 1.00 0.22 C ATOM 913 O ASP A 79 73.616 11.827 -9.871 1.00 0.25 O ATOM 914 CB ASP A 79 72.252 14.474 -8.466 1.00 0.24 C ATOM 915 CG ASP A 79 71.042 15.396 -8.570 1.00 0.87 C ATOM 916 OD1 ASP A 79 70.363 15.565 -7.569 1.00 1.83 O ATOM 917 OD2 ASP A 79 70.811 15.920 -9.647 1.00 0.84 O ATOM 0 H ASP A 79 70.642 13.213 -7.084 1.00 0.20 H new ATOM 0 HA ASP A 79 71.386 13.012 -9.787 1.00 0.23 H new ATOM 0 HB2 ASP A 79 72.668 14.519 -7.460 1.00 0.24 H new ATOM 0 HB3 ASP A 79 73.033 14.807 -9.149 1.00 0.24 H new ATOM 922 N ASN A 80 73.515 11.722 -7.627 1.00 0.20 N ATOM 923 CA ASN A 80 74.692 10.866 -7.528 1.00 0.22 C ATOM 924 C ASN A 80 74.479 9.559 -8.288 1.00 0.23 C ATOM 925 O ASN A 80 75.314 9.161 -9.101 1.00 0.26 O ATOM 926 CB ASN A 80 74.988 10.557 -6.058 1.00 0.22 C ATOM 927 CG ASN A 80 76.388 9.969 -5.914 1.00 0.27 C ATOM 928 OD1 ASN A 80 77.252 10.197 -6.762 1.00 0.64 O ATOM 929 ND2 ASN A 80 76.666 9.218 -4.884 1.00 0.66 N ATOM 0 H ASN A 80 73.078 11.954 -6.735 1.00 0.20 H new ATOM 0 HA ASN A 80 75.537 11.394 -7.970 1.00 0.22 H new ATOM 0 HB2 ASN A 80 74.905 11.467 -5.464 1.00 0.22 H new ATOM 0 HB3 ASN A 80 74.249 9.855 -5.671 1.00 0.22 H new ATOM 0 HD21 ASN A 80 77.599 8.819 -4.781 1.00 0.66 H new ATOM 0 HD22 ASN A 80 75.950 9.030 -4.182 1.00 0.66 H new ATOM 936 N LEU A 81 73.344 8.910 -8.052 1.00 0.20 N ATOM 937 CA LEU A 81 73.059 7.633 -8.700 1.00 0.21 C ATOM 938 C LEU A 81 73.083 7.768 -10.217 1.00 0.24 C ATOM 939 O LEU A 81 73.518 6.848 -10.910 1.00 0.27 O ATOM 940 CB LEU A 81 71.690 7.112 -8.253 1.00 0.20 C ATOM 941 CG LEU A 81 71.681 6.906 -6.737 1.00 0.20 C ATOM 942 CD1 LEU A 81 70.271 6.524 -6.283 1.00 0.19 C ATOM 943 CD2 LEU A 81 72.648 5.778 -6.366 1.00 0.24 C ATOM 0 H LEU A 81 72.612 9.242 -7.424 1.00 0.20 H new ATOM 0 HA LEU A 81 73.834 6.926 -8.405 1.00 0.21 H new ATOM 0 HB2 LEU A 81 70.911 7.820 -8.537 1.00 0.20 H new ATOM 0 HB3 LEU A 81 71.466 6.172 -8.758 1.00 0.20 H new ATOM 0 HG LEU A 81 71.989 7.830 -6.247 1.00 0.20 H new ATOM 0 HD11 LEU A 81 70.264 6.377 -5.203 1.00 0.19 H new ATOM 0 HD12 LEU A 81 69.576 7.321 -6.545 1.00 0.19 H new ATOM 0 HD13 LEU A 81 69.967 5.601 -6.777 1.00 0.19 H new ATOM 0 HD21 LEU A 81 72.640 5.633 -5.286 1.00 0.24 H new ATOM 0 HD22 LEU A 81 72.338 4.856 -6.858 1.00 0.24 H new ATOM 0 HD23 LEU A 81 73.655 6.041 -6.689 1.00 0.24 H new ATOM 955 N LEU A 82 72.613 8.903 -10.734 1.00 0.25 N ATOM 956 CA LEU A 82 72.615 9.111 -12.178 1.00 0.29 C ATOM 957 C LEU A 82 74.039 9.223 -12.718 1.00 0.32 C ATOM 958 O LEU A 82 74.374 8.585 -13.714 1.00 0.36 O ATOM 959 CB LEU A 82 71.817 10.364 -12.544 1.00 0.30 C ATOM 960 CG LEU A 82 70.367 10.213 -12.077 1.00 0.29 C ATOM 961 CD1 LEU A 82 69.613 11.521 -12.327 1.00 0.32 C ATOM 962 CD2 LEU A 82 69.690 9.086 -12.859 1.00 0.32 C ATOM 0 H LEU A 82 72.234 9.676 -10.187 1.00 0.25 H new ATOM 0 HA LEU A 82 72.141 8.243 -12.637 1.00 0.29 H new ATOM 0 HB2 LEU A 82 72.268 11.241 -12.080 1.00 0.30 H new ATOM 0 HB3 LEU A 82 71.846 10.523 -13.622 1.00 0.30 H new ATOM 0 HG LEU A 82 70.354 9.978 -11.013 1.00 0.29 H new ATOM 0 HD11 LEU A 82 68.580 11.415 -11.995 1.00 0.32 H new ATOM 0 HD12 LEU A 82 70.091 12.328 -11.773 1.00 0.32 H new ATOM 0 HD13 LEU A 82 69.630 11.753 -13.392 1.00 0.32 H new ATOM 0 HD21 LEU A 82 68.658 8.980 -12.525 1.00 0.32 H new ATOM 0 HD22 LEU A 82 69.705 9.322 -13.923 1.00 0.32 H new ATOM 0 HD23 LEU A 82 70.224 8.152 -12.687 1.00 0.32 H new ATOM 974 N THR A 83 74.889 9.990 -12.039 1.00 0.32 N ATOM 975 CA THR A 83 76.281 10.128 -12.469 1.00 0.36 C ATOM 976 C THR A 83 77.003 8.779 -12.487 1.00 0.37 C ATOM 977 O THR A 83 77.879 8.549 -13.321 1.00 0.41 O ATOM 978 CB THR A 83 77.016 11.090 -11.532 1.00 0.36 C ATOM 979 OG1 THR A 83 76.292 12.308 -11.443 1.00 0.40 O ATOM 980 CG2 THR A 83 78.418 11.370 -12.078 1.00 0.32 C ATOM 0 H THR A 83 74.645 10.519 -11.201 1.00 0.32 H new ATOM 0 HA THR A 83 76.280 10.523 -13.485 1.00 0.36 H new ATOM 0 HB THR A 83 77.097 10.640 -10.543 1.00 0.36 H new ATOM 0 HG1 THR A 83 76.761 12.924 -10.842 1.00 0.40 H new ATOM 0 HG21 THR A 83 78.939 12.055 -11.409 1.00 0.32 H new ATOM 0 HG22 THR A 83 78.975 10.436 -12.146 1.00 0.32 H new ATOM 0 HG23 THR A 83 78.340 11.819 -13.068 1.00 0.32 H new ATOM 988 N LYS A 84 76.634 7.891 -11.567 1.00 0.34 N ATOM 989 CA LYS A 84 77.239 6.560 -11.497 1.00 0.36 C ATOM 990 C LYS A 84 76.644 5.567 -12.507 1.00 0.36 C ATOM 991 O LYS A 84 77.083 4.419 -12.561 1.00 0.37 O ATOM 992 CB LYS A 84 77.105 5.995 -10.080 1.00 0.35 C ATOM 993 CG LYS A 84 77.725 6.957 -9.062 1.00 0.38 C ATOM 994 CD LYS A 84 79.231 7.086 -9.307 1.00 1.08 C ATOM 995 CE LYS A 84 79.864 7.885 -8.166 1.00 1.07 C ATOM 996 NZ LYS A 84 79.608 9.337 -8.377 1.00 2.15 N ATOM 0 H LYS A 84 75.920 8.067 -10.860 1.00 0.34 H new ATOM 0 HA LYS A 84 78.290 6.685 -11.757 1.00 0.36 H new ATOM 0 HB2 LYS A 84 76.053 5.833 -9.844 1.00 0.35 H new ATOM 0 HB3 LYS A 84 77.598 5.025 -10.020 1.00 0.35 H new ATOM 0 HG2 LYS A 84 77.251 7.936 -9.140 1.00 0.38 H new ATOM 0 HG3 LYS A 84 77.543 6.594 -8.050 1.00 0.38 H new ATOM 0 HD2 LYS A 84 79.686 6.098 -9.370 1.00 1.08 H new ATOM 0 HD3 LYS A 84 79.415 7.583 -10.260 1.00 1.08 H new ATOM 0 HE2 LYS A 84 79.448 7.566 -7.210 1.00 1.07 H new ATOM 0 HE3 LYS A 84 80.937 7.696 -8.126 1.00 1.07 H new ATOM 0 HZ1 LYS A 84 80.447 9.882 -8.092 1.00 2.15 H new ATOM 0 HZ2 LYS A 84 79.406 9.511 -9.382 1.00 2.15 H new ATOM 0 HZ3 LYS A 84 78.792 9.633 -7.804 1.00 2.15 H new ATOM 1010 N ASN A 85 75.648 5.982 -13.290 1.00 0.35 N ATOM 1011 CA ASN A 85 74.998 5.087 -14.242 1.00 0.36 C ATOM 1012 C ASN A 85 74.349 3.909 -13.516 1.00 0.33 C ATOM 1013 O ASN A 85 74.421 2.764 -13.968 1.00 0.35 O ATOM 1014 CB ASN A 85 76.013 4.582 -15.276 1.00 0.42 C ATOM 1015 CG ASN A 85 76.717 5.759 -15.943 1.00 0.43 C ATOM 1016 OD1 ASN A 85 77.939 5.748 -16.094 1.00 0.85 O ATOM 1017 ND2 ASN A 85 76.016 6.779 -16.355 1.00 0.94 N ATOM 0 H ASN A 85 75.275 6.932 -13.282 1.00 0.35 H new ATOM 0 HA ASN A 85 74.218 5.644 -14.761 1.00 0.36 H new ATOM 0 HB2 ASN A 85 76.746 3.938 -14.791 1.00 0.42 H new ATOM 0 HB3 ASN A 85 75.506 3.978 -16.029 1.00 0.42 H new ATOM 0 HD21 ASN A 85 76.480 7.569 -16.803 1.00 0.94 H new ATOM 0 HD22 ASN A 85 75.004 6.786 -16.229 1.00 0.94 H new ATOM 1024 N VAL A 86 73.706 4.198 -12.389 1.00 0.30 N ATOM 1025 CA VAL A 86 73.008 3.163 -11.634 1.00 0.26 C ATOM 1026 C VAL A 86 71.522 3.183 -11.984 1.00 0.23 C ATOM 1027 O VAL A 86 70.933 4.254 -12.141 1.00 0.26 O ATOM 1028 CB VAL A 86 73.195 3.395 -10.128 1.00 0.26 C ATOM 1029 CG1 VAL A 86 72.519 2.272 -9.336 1.00 0.24 C ATOM 1030 CG2 VAL A 86 74.688 3.407 -9.789 1.00 0.30 C ATOM 0 H VAL A 86 73.654 5.131 -11.981 1.00 0.30 H new ATOM 0 HA VAL A 86 73.424 2.190 -11.895 1.00 0.26 H new ATOM 0 HB VAL A 86 72.745 4.352 -9.863 1.00 0.26 H new ATOM 0 HG11 VAL A 86 72.657 2.445 -8.269 1.00 0.24 H new ATOM 0 HG12 VAL A 86 71.454 2.255 -9.566 1.00 0.24 H new ATOM 0 HG13 VAL A 86 72.964 1.315 -9.609 1.00 0.24 H new ATOM 0 HG21 VAL A 86 74.817 3.572 -8.719 1.00 0.30 H new ATOM 0 HG22 VAL A 86 75.131 2.450 -10.065 1.00 0.30 H new ATOM 0 HG23 VAL A 86 75.180 4.207 -10.341 1.00 0.30 H new ATOM 1040 N LYS A 87 70.920 2.002 -12.105 1.00 0.21 N ATOM 1041 CA LYS A 87 69.506 1.921 -12.456 1.00 0.23 C ATOM 1042 C LYS A 87 68.676 2.430 -11.282 1.00 0.21 C ATOM 1043 O LYS A 87 68.715 1.854 -10.196 1.00 0.23 O ATOM 1044 CB LYS A 87 69.141 0.466 -12.773 1.00 0.24 C ATOM 1045 CG LYS A 87 68.007 0.404 -13.801 1.00 0.30 C ATOM 1046 CD LYS A 87 66.735 1.032 -13.228 1.00 0.86 C ATOM 1047 CE LYS A 87 65.552 0.706 -14.140 1.00 1.03 C ATOM 1048 NZ LYS A 87 65.116 -0.699 -13.909 1.00 1.92 N ATOM 0 H LYS A 87 71.381 1.102 -11.968 1.00 0.21 H new ATOM 0 HA LYS A 87 69.302 2.533 -13.335 1.00 0.23 H new ATOM 0 HB2 LYS A 87 70.016 -0.058 -13.157 1.00 0.24 H new ATOM 0 HB3 LYS A 87 68.839 -0.046 -11.859 1.00 0.24 H new ATOM 0 HG2 LYS A 87 68.302 0.929 -14.710 1.00 0.30 H new ATOM 0 HG3 LYS A 87 67.815 -0.632 -14.079 1.00 0.30 H new ATOM 0 HD2 LYS A 87 66.549 0.652 -12.223 1.00 0.86 H new ATOM 0 HD3 LYS A 87 66.856 2.112 -13.143 1.00 0.86 H new ATOM 0 HE2 LYS A 87 64.727 1.391 -13.942 1.00 1.03 H new ATOM 0 HE3 LYS A 87 65.836 0.843 -15.184 1.00 1.03 H new ATOM 0 HZ1 LYS A 87 64.175 -0.844 -14.327 1.00 1.92 H new ATOM 0 HZ2 LYS A 87 65.795 -1.350 -14.351 1.00 1.92 H new ATOM 0 HZ3 LYS A 87 65.073 -0.886 -12.887 1.00 1.92 H new ATOM 1062 N VAL A 88 67.920 3.503 -11.497 1.00 0.22 N ATOM 1063 CA VAL A 88 67.143 4.111 -10.417 1.00 0.20 C ATOM 1064 C VAL A 88 65.648 3.957 -10.677 1.00 0.21 C ATOM 1065 O VAL A 88 65.160 4.231 -11.774 1.00 0.25 O ATOM 1066 CB VAL A 88 67.504 5.598 -10.286 1.00 0.24 C ATOM 1067 CG1 VAL A 88 66.755 6.219 -9.102 1.00 0.24 C ATOM 1068 CG2 VAL A 88 69.011 5.740 -10.045 1.00 0.26 C ATOM 0 H VAL A 88 67.828 3.967 -12.400 1.00 0.22 H new ATOM 0 HA VAL A 88 67.385 3.600 -9.485 1.00 0.20 H new ATOM 0 HB VAL A 88 67.222 6.110 -11.206 1.00 0.24 H new ATOM 0 HG11 VAL A 88 67.018 7.273 -9.018 1.00 0.24 H new ATOM 0 HG12 VAL A 88 65.681 6.124 -9.261 1.00 0.24 H new ATOM 0 HG13 VAL A 88 67.033 5.701 -8.184 1.00 0.24 H new ATOM 0 HG21 VAL A 88 69.267 6.795 -9.952 1.00 0.26 H new ATOM 0 HG22 VAL A 88 69.283 5.218 -9.127 1.00 0.26 H new ATOM 0 HG23 VAL A 88 69.556 5.307 -10.884 1.00 0.26 H new ATOM 1078 N VAL A 89 64.931 3.515 -9.649 1.00 0.19 N ATOM 1079 CA VAL A 89 63.478 3.375 -9.727 1.00 0.22 C ATOM 1080 C VAL A 89 62.834 4.250 -8.659 1.00 0.22 C ATOM 1081 O VAL A 89 63.253 4.220 -7.506 1.00 0.19 O ATOM 1082 CB VAL A 89 63.057 1.920 -9.486 1.00 0.24 C ATOM 1083 CG1 VAL A 89 61.554 1.781 -9.732 1.00 0.21 C ATOM 1084 CG2 VAL A 89 63.815 0.980 -10.428 1.00 0.30 C ATOM 0 H VAL A 89 65.331 3.247 -8.750 1.00 0.19 H new ATOM 0 HA VAL A 89 63.154 3.679 -10.722 1.00 0.22 H new ATOM 0 HB VAL A 89 63.292 1.651 -8.456 1.00 0.24 H new ATOM 0 HG11 VAL A 89 61.251 0.748 -9.562 1.00 0.21 H new ATOM 0 HG12 VAL A 89 61.012 2.435 -9.050 1.00 0.21 H new ATOM 0 HG13 VAL A 89 61.326 2.061 -10.761 1.00 0.21 H new ATOM 0 HG21 VAL A 89 63.504 -0.048 -10.243 1.00 0.30 H new ATOM 0 HG22 VAL A 89 63.595 1.246 -11.462 1.00 0.30 H new ATOM 0 HG23 VAL A 89 64.886 1.073 -10.250 1.00 0.30 H new ATOM 1094 N GLY A 90 61.810 5.014 -9.030 1.00 0.27 N ATOM 1095 CA GLY A 90 61.143 5.895 -8.072 1.00 0.30 C ATOM 1096 C GLY A 90 59.638 5.663 -8.062 1.00 0.50 C ATOM 1097 O GLY A 90 58.993 5.667 -9.111 1.00 0.73 O ATOM 0 H GLY A 90 61.427 5.042 -9.975 1.00 0.27 H new ATOM 0 HA2 GLY A 90 61.546 5.723 -7.074 1.00 0.30 H new ATOM 0 HA3 GLY A 90 61.351 6.935 -8.325 1.00 0.30 H new