USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 190 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 24 ASN : amide:sc= -2.43 K(o=-6.5,f=-1.6) USER MOD Set 1.2: A 28 ASN : amide:sc= -4.1! C(o=-6.5!,f=-1.6!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.297 X(o=-0.3,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 5 -7.964 14.766 -8.897 1.00 0.00 N ATOM 53 CA VAL A 5 -7.617 13.615 -9.722 1.00 0.00 C ATOM 54 C VAL A 5 -6.573 12.742 -9.034 1.00 0.00 C ATOM 55 O VAL A 5 -6.605 11.516 -9.142 1.00 0.00 O ATOM 56 CB VAL A 5 -7.080 14.051 -11.098 1.00 0.00 C ATOM 57 CG1 VAL A 5 -5.845 14.925 -10.937 1.00 0.00 C ATOM 58 CG2 VAL A 5 -6.774 12.835 -11.960 1.00 0.00 C ATOM 0 HA VAL A 5 -8.532 13.040 -9.864 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.849 14.639 -11.599 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -5.480 15.223 -11.920 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -6.101 15.814 -10.360 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.068 14.365 -10.416 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.396 13.162 -12.929 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.023 12.219 -11.466 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.684 12.253 -12.104 1.00 0.00 H new ATOM 68 N PHE A 6 -5.648 13.382 -8.327 1.00 0.00 N ATOM 69 CA PHE A 6 -4.593 12.663 -7.621 1.00 0.00 C ATOM 70 C PHE A 6 -5.183 11.673 -6.622 1.00 0.00 C ATOM 71 O PHE A 6 -4.533 10.702 -6.233 1.00 0.00 O ATOM 72 CB PHE A 6 -3.672 13.648 -6.898 1.00 0.00 C ATOM 73 CG PHE A 6 -2.685 12.984 -5.981 1.00 0.00 C ATOM 74 CD1 PHE A 6 -2.228 11.703 -6.245 1.00 0.00 C ATOM 75 CD2 PHE A 6 -2.215 13.639 -4.854 1.00 0.00 C ATOM 76 CE1 PHE A 6 -1.319 11.088 -5.404 1.00 0.00 C ATOM 77 CE2 PHE A 6 -1.307 13.030 -4.010 1.00 0.00 C ATOM 78 CZ PHE A 6 -0.859 11.753 -4.284 1.00 0.00 C ATOM 0 H PHE A 6 -5.607 14.396 -8.227 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.012 12.106 -8.356 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.129 14.236 -7.638 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -4.280 14.345 -6.321 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.586 11.178 -7.118 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.563 14.637 -4.633 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.969 10.090 -5.622 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.947 13.553 -3.136 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.150 11.275 -3.624 1.00 0.00 H new ATOM 88 N THR A 7 -6.421 11.927 -6.208 1.00 0.00 N ATOM 89 CA THR A 7 -7.100 11.060 -5.252 1.00 0.00 C ATOM 90 C THR A 7 -7.098 9.612 -5.727 1.00 0.00 C ATOM 91 O THR A 7 -6.904 8.689 -4.935 1.00 0.00 O ATOM 92 CB THR A 7 -8.554 11.511 -5.020 1.00 0.00 C ATOM 93 OG1 THR A 7 -8.581 12.650 -4.152 1.00 0.00 O ATOM 94 CG2 THR A 7 -9.379 10.386 -4.413 1.00 0.00 C ATOM 0 H THR A 7 -6.974 12.726 -6.520 1.00 0.00 H new ATOM 0 HA THR A 7 -6.551 11.132 -4.313 1.00 0.00 H new ATOM 0 HB THR A 7 -8.986 11.779 -5.984 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.509 12.932 -4.011 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.402 10.728 -4.258 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.381 9.531 -5.089 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.946 10.092 -3.457 1.00 0.00 H new ATOM 102 N ASP A 8 -7.316 9.418 -7.023 1.00 0.00 N ATOM 103 CA ASP A 8 -7.339 8.081 -7.603 1.00 0.00 C ATOM 104 C ASP A 8 -5.952 7.446 -7.559 1.00 0.00 C ATOM 105 O ASP A 8 -5.806 6.273 -7.216 1.00 0.00 O ATOM 106 CB ASP A 8 -7.842 8.136 -9.046 1.00 0.00 C ATOM 107 CG ASP A 8 -8.837 9.258 -9.270 1.00 0.00 C ATOM 108 OD1 ASP A 8 -9.813 9.349 -8.495 1.00 0.00 O ATOM 109 OD2 ASP A 8 -8.640 10.045 -10.218 1.00 0.00 O ATOM 0 H ASP A 8 -7.479 10.170 -7.692 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.019 7.467 -7.013 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.994 8.267 -9.718 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.308 7.184 -9.302 1.00 0.00 H new ATOM 114 N ASN A 9 -4.937 8.229 -7.909 1.00 0.00 N ATOM 115 CA ASN A 9 -3.562 7.742 -7.911 1.00 0.00 C ATOM 116 C ASN A 9 -3.075 7.483 -6.489 1.00 0.00 C ATOM 117 O ASN A 9 -2.343 6.525 -6.237 1.00 0.00 O ATOM 118 CB ASN A 9 -2.643 8.752 -8.601 1.00 0.00 C ATOM 119 CG ASN A 9 -2.491 8.477 -10.084 1.00 0.00 C ATOM 120 OD1 ASN A 9 -1.385 8.519 -10.625 1.00 0.00 O ATOM 121 ND2 ASN A 9 -3.604 8.192 -10.750 1.00 0.00 N ATOM 0 H ASN A 9 -5.040 9.203 -8.195 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.536 6.802 -8.462 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.041 9.757 -8.460 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.661 8.728 -8.128 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.564 7.997 -11.750 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -4.499 8.168 -10.261 1.00 0.00 H new ATOM 128 N TYR A 10 -3.485 8.343 -5.563 1.00 0.00 N ATOM 129 CA TYR A 10 -3.090 8.208 -4.166 1.00 0.00 C ATOM 130 C TYR A 10 -3.793 7.023 -3.512 1.00 0.00 C ATOM 131 O TYR A 10 -3.171 6.227 -2.807 1.00 0.00 O ATOM 132 CB TYR A 10 -3.409 9.492 -3.398 1.00 0.00 C ATOM 133 CG TYR A 10 -3.825 9.252 -1.964 1.00 0.00 C ATOM 134 CD1 TYR A 10 -2.970 8.622 -1.068 1.00 0.00 C ATOM 135 CD2 TYR A 10 -5.074 9.653 -1.506 1.00 0.00 C ATOM 136 CE1 TYR A 10 -3.346 8.400 0.242 1.00 0.00 C ATOM 137 CE2 TYR A 10 -5.458 9.436 -0.197 1.00 0.00 C ATOM 138 CZ TYR A 10 -4.591 8.810 0.673 1.00 0.00 C ATOM 139 OH TYR A 10 -4.970 8.591 1.978 1.00 0.00 O ATOM 0 H TYR A 10 -4.091 9.141 -5.755 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.015 8.031 -4.135 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.532 10.140 -3.410 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.207 10.026 -3.915 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.995 8.300 -1.402 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.756 10.143 -2.185 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.669 7.908 0.925 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.432 9.755 0.143 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.875 8.941 2.119 1.00 0.00 H new ATOM 149 N THR A 11 -5.096 6.910 -3.752 1.00 0.00 N ATOM 150 CA THR A 11 -5.885 5.823 -3.188 1.00 0.00 C ATOM 151 C THR A 11 -5.373 4.467 -3.661 1.00 0.00 C ATOM 152 O THR A 11 -5.250 3.530 -2.873 1.00 0.00 O ATOM 153 CB THR A 11 -7.373 5.956 -3.562 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.193 5.472 -2.493 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.682 5.182 -4.835 1.00 0.00 C ATOM 0 H THR A 11 -5.627 7.559 -4.333 1.00 0.00 H new ATOM 0 HA THR A 11 -5.783 5.888 -2.105 1.00 0.00 H new ATOM 0 HB THR A 11 -7.588 7.011 -3.735 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.137 5.562 -2.739 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.739 5.291 -5.079 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.078 5.573 -5.654 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.451 4.127 -4.685 1.00 0.00 H new ATOM 163 N ARG A 12 -5.075 4.371 -4.953 1.00 0.00 N ATOM 164 CA ARG A 12 -4.576 3.129 -5.531 1.00 0.00 C ATOM 165 C ARG A 12 -3.167 2.825 -5.033 1.00 0.00 C ATOM 166 O ARG A 12 -2.801 1.664 -4.842 1.00 0.00 O ATOM 167 CB ARG A 12 -4.581 3.215 -7.059 1.00 0.00 C ATOM 168 CG ARG A 12 -3.814 4.409 -7.604 1.00 0.00 C ATOM 169 CD ARG A 12 -2.339 4.088 -7.785 1.00 0.00 C ATOM 170 NE ARG A 12 -2.070 3.460 -9.076 1.00 0.00 N ATOM 171 CZ ARG A 12 -0.949 2.803 -9.354 1.00 0.00 C ATOM 172 NH1 ARG A 12 0.001 2.688 -8.436 1.00 0.00 N ATOM 173 NH2 ARG A 12 -0.778 2.258 -10.552 1.00 0.00 N ATOM 0 H ARG A 12 -5.170 5.138 -5.619 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.236 2.320 -5.217 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.151 2.300 -7.467 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.612 3.266 -7.408 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.241 4.712 -8.560 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.923 5.254 -6.924 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.755 5.005 -7.699 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.011 3.425 -6.984 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.781 3.530 -9.804 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.128 3.104 -7.514 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.861 2.183 -8.652 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.507 2.343 -11.260 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.083 1.754 -10.765 1.00 0.00 H new ATOM 187 N LEU A 13 -2.379 3.875 -4.823 1.00 0.00 N ATOM 188 CA LEU A 13 -1.009 3.720 -4.347 1.00 0.00 C ATOM 189 C LEU A 13 -0.987 3.198 -2.914 1.00 0.00 C ATOM 190 O LEU A 13 -0.079 2.463 -2.525 1.00 0.00 O ATOM 191 CB LEU A 13 -0.267 5.055 -4.427 1.00 0.00 C ATOM 192 CG LEU A 13 1.254 4.971 -4.558 1.00 0.00 C ATOM 193 CD1 LEU A 13 1.905 6.246 -4.044 1.00 0.00 C ATOM 194 CD2 LEU A 13 1.787 3.758 -3.809 1.00 0.00 C ATOM 0 H LEU A 13 -2.666 4.842 -4.975 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.508 2.994 -4.987 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.655 5.613 -5.279 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.503 5.633 -3.534 1.00 0.00 H new ATOM 0 HG LEU A 13 1.504 4.860 -5.613 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.988 6.168 -4.145 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.547 7.097 -4.624 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.648 6.388 -2.994 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.871 3.714 -3.913 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.527 3.839 -2.754 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.346 2.852 -4.223 1.00 0.00 H new ATOM 206 N ARG A 14 -1.992 3.581 -2.134 1.00 0.00 N ATOM 207 CA ARG A 14 -2.088 3.151 -0.744 1.00 0.00 C ATOM 208 C ARG A 14 -2.094 1.628 -0.646 1.00 0.00 C ATOM 209 O ARG A 14 -1.719 1.060 0.380 1.00 0.00 O ATOM 210 CB ARG A 14 -3.353 3.719 -0.098 1.00 0.00 C ATOM 211 CG ARG A 14 -4.567 2.814 -0.236 1.00 0.00 C ATOM 212 CD ARG A 14 -5.863 3.604 -0.156 1.00 0.00 C ATOM 213 NE ARG A 14 -6.344 3.728 1.218 1.00 0.00 N ATOM 214 CZ ARG A 14 -6.977 2.756 1.865 1.00 0.00 C ATOM 215 NH1 ARG A 14 -7.203 1.594 1.267 1.00 0.00 N ATOM 216 NH2 ARG A 14 -7.384 2.944 3.114 1.00 0.00 N ATOM 0 H ARG A 14 -2.752 4.188 -2.441 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.215 3.529 -0.212 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.162 3.897 0.960 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.578 4.686 -0.548 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.521 2.284 -1.187 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.551 2.059 0.550 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.709 4.597 -0.577 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.624 3.115 -0.764 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.185 4.609 1.707 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.890 1.445 0.308 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.689 0.849 1.767 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.211 3.836 3.578 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.870 2.197 3.610 1.00 0.00 H new ATOM 286 N ALA A 18 0.593 -2.163 1.282 1.00 0.00 N ATOM 287 CA ALA A 18 0.247 -3.466 1.836 1.00 0.00 C ATOM 288 C ALA A 18 1.316 -4.503 1.507 1.00 0.00 C ATOM 289 O ALA A 18 1.784 -5.227 2.385 1.00 0.00 O ATOM 290 CB ALA A 18 -1.108 -3.919 1.314 1.00 0.00 C ATOM 0 HA ALA A 18 0.192 -3.369 2.920 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.353 -4.894 1.736 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.870 -3.196 1.604 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.073 -3.993 0.227 1.00 0.00 H new ATOM 296 N VAL A 19 1.698 -4.570 0.235 1.00 0.00 N ATOM 297 CA VAL A 19 2.712 -5.518 -0.210 1.00 0.00 C ATOM 298 C VAL A 19 4.089 -5.141 0.324 1.00 0.00 C ATOM 299 O VAL A 19 4.816 -5.984 0.852 1.00 0.00 O ATOM 300 CB VAL A 19 2.773 -5.595 -1.747 1.00 0.00 C ATOM 301 CG1 VAL A 19 4.175 -5.961 -2.208 1.00 0.00 C ATOM 302 CG2 VAL A 19 1.753 -6.595 -2.271 1.00 0.00 C ATOM 0 H VAL A 19 1.320 -3.979 -0.505 1.00 0.00 H new ATOM 0 HA VAL A 19 2.427 -6.494 0.184 1.00 0.00 H new ATOM 0 HB VAL A 19 2.528 -4.613 -2.153 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.199 -6.011 -3.297 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.880 -5.205 -1.864 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.452 -6.931 -1.794 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.810 -6.637 -3.359 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.965 -7.581 -1.859 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.752 -6.284 -1.972 1.00 0.00 H new ATOM 312 N LYS A 20 4.443 -3.868 0.184 1.00 0.00 N ATOM 313 CA LYS A 20 5.733 -3.376 0.654 1.00 0.00 C ATOM 314 C LYS A 20 5.943 -3.718 2.126 1.00 0.00 C ATOM 315 O LYS A 20 7.070 -3.943 2.567 1.00 0.00 O ATOM 316 CB LYS A 20 5.829 -1.862 0.453 1.00 0.00 C ATOM 317 CG LYS A 20 5.353 -1.058 1.650 1.00 0.00 C ATOM 318 CD LYS A 20 6.490 -0.771 2.617 1.00 0.00 C ATOM 319 CE LYS A 20 7.265 0.473 2.213 1.00 0.00 C ATOM 320 NZ LYS A 20 8.098 0.996 3.332 1.00 0.00 N ATOM 0 H LYS A 20 3.854 -3.158 -0.251 1.00 0.00 H new ATOM 0 HA LYS A 20 6.514 -3.864 0.071 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.864 -1.598 0.237 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.239 -1.582 -0.420 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.918 -0.118 1.309 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.564 -1.605 2.166 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.090 -0.641 3.622 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.165 -1.626 2.651 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.905 0.242 1.361 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.568 1.245 1.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.611 1.844 3.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.485 1.241 4.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.781 0.269 3.626 1.00 0.00 H new ATOM 334 N LYS A 21 4.850 -3.756 2.881 1.00 0.00 N ATOM 335 CA LYS A 21 4.913 -4.074 4.303 1.00 0.00 C ATOM 336 C LYS A 21 5.422 -5.495 4.521 1.00 0.00 C ATOM 337 O LYS A 21 6.377 -5.715 5.266 1.00 0.00 O ATOM 338 CB LYS A 21 3.533 -3.910 4.944 1.00 0.00 C ATOM 339 CG LYS A 21 3.434 -4.513 6.335 1.00 0.00 C ATOM 340 CD LYS A 21 4.214 -3.699 7.353 1.00 0.00 C ATOM 341 CE LYS A 21 3.613 -3.823 8.744 1.00 0.00 C ATOM 342 NZ LYS A 21 4.497 -3.229 9.785 1.00 0.00 N ATOM 0 H LYS A 21 3.910 -3.570 2.532 1.00 0.00 H new ATOM 0 HA LYS A 21 5.610 -3.382 4.775 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.291 -2.849 4.999 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.785 -4.375 4.301 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.388 -4.567 6.636 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.813 -5.535 6.317 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.251 -4.035 7.372 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.224 -2.651 7.052 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.642 -3.327 8.766 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.439 -4.875 8.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.052 -3.334 10.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.415 -3.719 9.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.643 -2.219 9.582 1.00 0.00 H new ATOM 356 N TYR A 22 4.779 -6.455 3.866 1.00 0.00 N ATOM 357 CA TYR A 22 5.166 -7.856 3.990 1.00 0.00 C ATOM 358 C TYR A 22 6.471 -8.128 3.247 1.00 0.00 C ATOM 359 O TYR A 22 7.404 -8.710 3.801 1.00 0.00 O ATOM 360 CB TYR A 22 4.059 -8.762 3.448 1.00 0.00 C ATOM 361 CG TYR A 22 4.246 -9.145 1.997 1.00 0.00 C ATOM 362 CD1 TYR A 22 5.318 -9.934 1.599 1.00 0.00 C ATOM 363 CD2 TYR A 22 3.351 -8.717 1.024 1.00 0.00 C ATOM 364 CE1 TYR A 22 5.494 -10.286 0.275 1.00 0.00 C ATOM 365 CE2 TYR A 22 3.518 -9.065 -0.302 1.00 0.00 C ATOM 366 CZ TYR A 22 4.590 -9.849 -0.672 1.00 0.00 C ATOM 367 OH TYR A 22 4.761 -10.197 -1.993 1.00 0.00 O ATOM 0 H TYR A 22 3.988 -6.289 3.244 1.00 0.00 H new ATOM 0 HA TYR A 22 5.319 -8.073 5.047 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.015 -9.669 4.052 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.100 -8.257 3.561 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.026 -10.278 2.338 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.511 -8.102 1.310 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.334 -10.899 -0.017 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.812 -8.725 -1.045 1.00 0.00 H new ATOM 0 HH TYR A 22 4.038 -9.810 -2.530 1.00 0.00 H new ATOM 377 N LEU A 23 6.528 -7.702 1.990 1.00 0.00 N ATOM 378 CA LEU A 23 7.718 -7.898 1.170 1.00 0.00 C ATOM 379 C LEU A 23 8.957 -7.342 1.865 1.00 0.00 C ATOM 380 O LEU A 23 10.048 -7.898 1.748 1.00 0.00 O ATOM 381 CB LEU A 23 7.539 -7.225 -0.192 1.00 0.00 C ATOM 382 CG LEU A 23 8.666 -6.290 -0.633 1.00 0.00 C ATOM 383 CD1 LEU A 23 8.508 -5.917 -2.099 1.00 0.00 C ATOM 384 CD2 LEU A 23 8.695 -5.042 0.237 1.00 0.00 C ATOM 0 H LEU A 23 5.764 -7.219 1.517 1.00 0.00 H new ATOM 0 HA LEU A 23 7.856 -8.969 1.025 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.423 -8.003 -0.947 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.609 -6.657 -0.175 1.00 0.00 H new ATOM 0 HG LEU A 23 9.614 -6.814 -0.513 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.319 -5.251 -2.395 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.539 -6.820 -2.709 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.553 -5.412 -2.245 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.503 -4.388 -0.091 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.744 -4.516 0.150 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.858 -5.327 1.276 1.00 0.00 H new ATOM 396 N ASN A 24 8.778 -6.243 2.591 1.00 0.00 N ATOM 397 CA ASN A 24 9.881 -5.613 3.307 1.00 0.00 C ATOM 398 C ASN A 24 10.329 -6.475 4.483 1.00 0.00 C ATOM 399 O ASN A 24 11.509 -6.499 4.834 1.00 0.00 O ATOM 400 CB ASN A 24 9.468 -4.226 3.805 1.00 0.00 C ATOM 401 CG ASN A 24 10.572 -3.538 4.583 1.00 0.00 C ATOM 402 OD1 ASN A 24 10.374 -3.118 5.723 1.00 0.00 O ATOM 403 ND2 ASN A 24 11.744 -3.420 3.969 1.00 0.00 N ATOM 0 H ASN A 24 7.880 -5.771 2.699 1.00 0.00 H new ATOM 0 HA ASN A 24 10.717 -5.509 2.616 1.00 0.00 H new ATOM 0 HB2 ASN A 24 9.187 -3.606 2.954 1.00 0.00 H new ATOM 0 HB3 ASN A 24 8.585 -4.318 4.437 1.00 0.00 H new ATOM 0 HD21 ASN A 24 12.525 -2.966 4.443 1.00 0.00 H new ATOM 0 HD22 ASN A 24 11.863 -3.783 3.023 1.00 0.00 H new ATOM 410 N SER A 25 9.379 -7.181 5.088 1.00 0.00 N ATOM 411 CA SER A 25 9.675 -8.042 6.227 1.00 0.00 C ATOM 412 C SER A 25 10.329 -9.343 5.769 1.00 0.00 C ATOM 413 O SER A 25 11.191 -9.892 6.456 1.00 0.00 O ATOM 414 CB SER A 25 8.395 -8.348 7.007 1.00 0.00 C ATOM 415 OG SER A 25 8.692 -8.769 8.328 1.00 0.00 O ATOM 0 H SER A 25 8.398 -7.174 4.808 1.00 0.00 H new ATOM 0 HA SER A 25 10.372 -7.515 6.879 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.763 -7.460 7.038 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.829 -9.125 6.493 1.00 0.00 H new ATOM 0 HG SER A 25 7.858 -8.957 8.807 1.00 0.00 H new ATOM 421 N ILE A 26 9.912 -9.829 4.605 1.00 0.00 N ATOM 422 CA ILE A 26 10.457 -11.064 4.055 1.00 0.00 C ATOM 423 C ILE A 26 11.492 -10.774 2.973 1.00 0.00 C ATOM 424 O ILE A 26 12.628 -11.244 3.044 1.00 0.00 O ATOM 425 CB ILE A 26 9.348 -11.954 3.463 1.00 0.00 C ATOM 426 CG1 ILE A 26 9.899 -12.794 2.309 1.00 0.00 C ATOM 427 CG2 ILE A 26 8.179 -11.102 2.993 1.00 0.00 C ATOM 428 CD1 ILE A 26 9.736 -12.140 0.954 1.00 0.00 C ATOM 0 H ILE A 26 9.199 -9.387 4.025 1.00 0.00 H new ATOM 0 HA ILE A 26 10.935 -11.593 4.880 1.00 0.00 H new ATOM 0 HB ILE A 26 8.991 -12.629 4.241 1.00 0.00 H new ATOM 0 HG12 ILE A 26 10.957 -12.989 2.485 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.394 -13.760 2.300 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.404 -11.746 2.577 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.773 -10.544 3.837 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.521 -10.405 2.228 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.149 -12.791 0.184 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.677 -11.970 0.757 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.264 -11.187 0.944 1.00 0.00 H new ATOM 440 N LEU A 27 11.093 -9.996 1.973 1.00 0.00 N ATOM 441 CA LEU A 27 11.986 -9.641 0.877 1.00 0.00 C ATOM 442 C LEU A 27 13.158 -8.803 1.378 1.00 0.00 C ATOM 443 O LEU A 27 14.235 -8.806 0.785 1.00 0.00 O ATOM 444 CB LEU A 27 11.221 -8.873 -0.203 1.00 0.00 C ATOM 445 CG LEU A 27 11.650 -9.138 -1.646 1.00 0.00 C ATOM 446 CD1 LEU A 27 11.313 -10.565 -2.050 1.00 0.00 C ATOM 447 CD2 LEU A 27 10.987 -8.145 -2.590 1.00 0.00 C ATOM 0 H LEU A 27 10.156 -9.599 1.899 1.00 0.00 H new ATOM 0 HA LEU A 27 12.379 -10.563 0.449 1.00 0.00 H new ATOM 0 HB2 LEU A 27 10.162 -9.113 -0.110 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.325 -7.806 -0.004 1.00 0.00 H new ATOM 0 HG LEU A 27 12.730 -9.008 -1.713 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.626 -10.735 -3.080 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.834 -11.262 -1.393 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.238 -10.722 -1.967 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.304 -8.348 -3.613 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.904 -8.243 -2.519 1.00 0.00 H new ATOM 0 HD23 LEU A 27 11.278 -7.131 -2.315 1.00 0.00 H new ATOM 459 N ASN A 28 12.939 -8.087 2.477 1.00 0.00 N ATOM 460 CA ASN A 28 13.978 -7.246 3.060 1.00 0.00 C ATOM 461 C ASN A 28 14.163 -7.559 4.542 1.00 0.00 C ATOM 462 O ASN A 28 14.877 -6.851 5.252 1.00 0.00 O ATOM 463 CB ASN A 28 13.626 -5.767 2.880 1.00 0.00 C ATOM 464 CG ASN A 28 14.497 -4.859 3.726 1.00 0.00 C ATOM 465 OD1 ASN A 28 15.562 -4.420 3.291 1.00 0.00 O ATOM 466 ND2 ASN A 28 14.046 -4.572 4.942 1.00 0.00 N ATOM 0 H ASN A 28 12.052 -8.073 2.981 1.00 0.00 H new ATOM 0 HA ASN A 28 14.914 -7.456 2.543 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.735 -5.495 1.830 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.580 -5.611 3.143 1.00 0.00 H new ATOM 0 HD21 ASN A 28 14.588 -3.965 5.557 1.00 0.00 H new ATOM 0 HD22 ASN A 28 13.157 -4.958 5.261 1.00 0.00 H new ATOM 473 N GLY A 29 13.516 -8.626 5.001 1.00 0.00 N ATOM 474 CA GLY A 29 13.624 -9.014 6.395 1.00 0.00 C ATOM 475 C GLY A 29 15.005 -8.758 6.964 1.00 0.00 C ATOM 476 O GLY A 29 16.010 -9.150 6.372 1.00 0.00 O ATOM 0 H GLY A 29 12.920 -9.228 4.433 1.00 0.00 H new ATOM 0 HA2 GLY A 29 12.886 -8.465 6.980 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.385 -10.073 6.494 1.00 0.00 H new