USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 380 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 Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -66:sc= -0.981 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -2.4 USER MOD Single : A 24 SER OG : rot 89:sc= 0.0445 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.216 K(o=-0.22,f=-2.2!) USER MOD Single : A 29 LYS NZ :NH3+ 157:sc= 0 (180deg=-6.55e-05) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.596 K(o=-0.6,f=-1.8) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.0058) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 99:sc= 1.22 USER MOD Single : A 51 GLN : amide:sc= -0.23 K(o=-0.23,f=-2.3!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot -83:sc= 0.424 USER MOD ----------------------------------------------------------------- ATOM 52 N THR A 5 -27.772 12.108 14.342 1.00 0.00 N ATOM 53 CA THR A 5 -26.417 12.364 13.766 1.00 0.00 C ATOM 54 C THR A 5 -25.690 11.042 13.502 1.00 0.00 C ATOM 55 O THR A 5 -24.900 10.931 12.586 1.00 0.00 O ATOM 56 CB THR A 5 -25.677 13.184 14.828 1.00 0.00 C ATOM 57 OG1 THR A 5 -24.372 13.494 14.358 1.00 0.00 O ATOM 58 CG2 THR A 5 -25.577 12.382 16.128 1.00 0.00 C ATOM 0 HA THR A 5 -26.471 12.889 12.812 1.00 0.00 H new ATOM 0 HB THR A 5 -26.226 14.106 15.019 1.00 0.00 H new ATOM 0 HG1 THR A 5 -23.897 14.020 15.035 1.00 0.00 H new ATOM 0 HG21 THR A 5 -25.050 12.970 16.879 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.578 12.147 16.488 1.00 0.00 H new ATOM 0 HG23 THR A 5 -25.031 11.457 15.944 1.00 0.00 H new ATOM 66 N THR A 6 -25.952 10.040 14.299 1.00 0.00 N ATOM 67 CA THR A 6 -25.278 8.723 14.098 1.00 0.00 C ATOM 68 C THR A 6 -25.455 8.248 12.651 1.00 0.00 C ATOM 69 O THR A 6 -24.651 7.500 12.130 1.00 0.00 O ATOM 70 CB THR A 6 -25.974 7.765 15.070 1.00 0.00 C ATOM 71 OG1 THR A 6 -25.391 6.474 14.960 1.00 0.00 O ATOM 72 CG2 THR A 6 -27.466 7.684 14.736 1.00 0.00 C ATOM 0 H THR A 6 -26.605 10.077 15.082 1.00 0.00 H new ATOM 0 HA THR A 6 -24.205 8.779 14.282 1.00 0.00 H new ATOM 0 HB THR A 6 -25.854 8.133 16.089 1.00 0.00 H new ATOM 0 HG1 THR A 6 -25.834 5.861 15.583 1.00 0.00 H new ATOM 0 HG21 THR A 6 -27.958 7.002 15.429 1.00 0.00 H new ATOM 0 HG22 THR A 6 -27.913 8.674 14.823 1.00 0.00 H new ATOM 0 HG23 THR A 6 -27.591 7.318 13.717 1.00 0.00 H new ATOM 80 N GLU A 7 -26.504 8.679 12.001 1.00 0.00 N ATOM 81 CA GLU A 7 -26.736 8.255 10.590 1.00 0.00 C ATOM 82 C GLU A 7 -25.681 8.875 9.670 1.00 0.00 C ATOM 83 O GLU A 7 -25.062 8.197 8.873 1.00 0.00 O ATOM 84 CB GLU A 7 -28.128 8.781 10.238 1.00 0.00 C ATOM 85 CG GLU A 7 -28.625 8.097 8.964 1.00 0.00 C ATOM 86 CD GLU A 7 -30.154 8.066 8.962 1.00 0.00 C ATOM 87 OE1 GLU A 7 -30.747 9.053 8.557 1.00 0.00 O ATOM 88 OE2 GLU A 7 -30.707 7.057 9.367 1.00 0.00 O ATOM 0 H GLU A 7 -27.210 9.306 12.387 1.00 0.00 H new ATOM 0 HA GLU A 7 -26.667 7.174 10.470 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -28.819 8.590 11.059 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -28.095 9.861 10.094 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -28.261 8.631 8.086 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -28.230 7.083 8.906 1.00 0.00 H new ATOM 95 N VAL A 8 -25.472 10.161 9.775 1.00 0.00 N ATOM 96 CA VAL A 8 -24.457 10.829 8.907 1.00 0.00 C ATOM 97 C VAL A 8 -23.059 10.286 9.219 1.00 0.00 C ATOM 98 O VAL A 8 -22.185 10.274 8.375 1.00 0.00 O ATOM 99 CB VAL A 8 -24.549 12.316 9.256 1.00 0.00 C ATOM 100 CG1 VAL A 8 -23.524 13.101 8.434 1.00 0.00 C ATOM 101 CG2 VAL A 8 -25.955 12.830 8.938 1.00 0.00 C ATOM 0 H VAL A 8 -25.960 10.778 10.424 1.00 0.00 H new ATOM 0 HA VAL A 8 -24.638 10.651 7.847 1.00 0.00 H new ATOM 0 HB VAL A 8 -24.343 12.450 10.318 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -23.591 14.160 8.684 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -22.521 12.738 8.660 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -23.728 12.965 7.372 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -26.020 13.889 9.187 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -26.161 12.693 7.876 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -26.687 12.274 9.524 1.00 0.00 H new ATOM 111 N ARG A 9 -22.844 9.840 10.427 1.00 0.00 N ATOM 112 CA ARG A 9 -21.503 9.299 10.798 1.00 0.00 C ATOM 113 C ARG A 9 -21.301 7.914 10.178 1.00 0.00 C ATOM 114 O ARG A 9 -20.242 7.600 9.669 1.00 0.00 O ATOM 115 CB ARG A 9 -21.519 9.206 12.325 1.00 0.00 C ATOM 116 CG ARG A 9 -21.189 10.576 12.927 1.00 0.00 C ATOM 117 CD ARG A 9 -19.847 10.506 13.660 1.00 0.00 C ATOM 118 NE ARG A 9 -18.818 10.541 12.584 1.00 0.00 N ATOM 119 CZ ARG A 9 -17.930 11.496 12.561 1.00 0.00 C ATOM 120 NH1 ARG A 9 -17.280 11.808 13.648 1.00 0.00 N ATOM 121 NH2 ARG A 9 -17.691 12.138 11.450 1.00 0.00 N ATOM 0 H ARG A 9 -23.539 9.826 11.174 1.00 0.00 H new ATOM 0 HA ARG A 9 -20.690 9.930 10.438 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -22.498 8.873 12.669 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -20.794 8.465 12.662 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -21.146 11.329 12.140 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -21.976 10.880 13.617 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -19.728 11.344 14.347 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -19.768 9.594 14.252 1.00 0.00 H new ATOM 0 HE ARG A 9 -18.808 9.818 11.865 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -17.466 11.305 14.516 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -16.585 12.555 13.630 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -18.199 11.893 10.600 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -16.997 12.885 11.432 1.00 0.00 H new ATOM 135 N GLU A 10 -22.308 7.083 10.220 1.00 0.00 N ATOM 136 CA GLU A 10 -22.177 5.716 9.635 1.00 0.00 C ATOM 137 C GLU A 10 -21.893 5.808 8.133 1.00 0.00 C ATOM 138 O GLU A 10 -21.001 5.159 7.620 1.00 0.00 O ATOM 139 CB GLU A 10 -23.528 5.046 9.885 1.00 0.00 C ATOM 140 CG GLU A 10 -23.437 3.564 9.518 1.00 0.00 C ATOM 141 CD GLU A 10 -23.903 3.366 8.074 1.00 0.00 C ATOM 142 OE1 GLU A 10 -25.006 3.784 7.766 1.00 0.00 O ATOM 143 OE2 GLU A 10 -23.147 2.799 7.302 1.00 0.00 O ATOM 0 H GLU A 10 -23.216 7.292 10.634 1.00 0.00 H new ATOM 0 HA GLU A 10 -21.355 5.154 10.080 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -23.812 5.156 10.931 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -24.302 5.532 9.291 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -22.411 3.213 9.632 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -24.054 2.972 10.195 1.00 0.00 H new ATOM 150 N ARG A 11 -22.644 6.608 7.425 1.00 0.00 N ATOM 151 CA ARG A 11 -22.418 6.742 5.956 1.00 0.00 C ATOM 152 C ARG A 11 -21.017 7.297 5.685 1.00 0.00 C ATOM 153 O ARG A 11 -20.326 6.854 4.787 1.00 0.00 O ATOM 154 CB ARG A 11 -23.485 7.725 5.473 1.00 0.00 C ATOM 155 CG ARG A 11 -23.514 7.738 3.944 1.00 0.00 C ATOM 156 CD ARG A 11 -24.043 9.088 3.455 1.00 0.00 C ATOM 157 NE ARG A 11 -22.875 10.009 3.531 1.00 0.00 N ATOM 158 CZ ARG A 11 -23.042 11.243 3.919 1.00 0.00 C ATOM 159 NH1 ARG A 11 -23.934 11.997 3.336 1.00 0.00 N ATOM 160 NH2 ARG A 11 -22.316 11.726 4.891 1.00 0.00 N ATOM 0 H ARG A 11 -23.405 7.175 7.800 1.00 0.00 H new ATOM 0 HA ARG A 11 -22.487 5.784 5.441 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -24.462 7.438 5.863 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -23.271 8.725 5.852 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -22.513 7.563 3.549 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -24.148 6.932 3.575 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -24.424 9.017 2.436 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -24.864 9.440 4.079 1.00 0.00 H new ATOM 0 HE ARG A 11 -21.945 9.675 3.280 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -24.501 11.621 2.576 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -24.064 12.962 3.640 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -21.618 11.138 5.347 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -22.447 12.691 5.194 1.00 0.00 H new ATOM 174 N ARG A 12 -20.593 8.261 6.457 1.00 0.00 N ATOM 175 CA ARG A 12 -19.235 8.846 6.249 1.00 0.00 C ATOM 176 C ARG A 12 -18.158 7.824 6.624 1.00 0.00 C ATOM 177 O ARG A 12 -17.072 7.827 6.081 1.00 0.00 O ATOM 178 CB ARG A 12 -19.174 10.056 7.183 1.00 0.00 C ATOM 179 CG ARG A 12 -18.338 11.161 6.533 1.00 0.00 C ATOM 180 CD ARG A 12 -18.719 12.513 7.139 1.00 0.00 C ATOM 181 NE ARG A 12 -18.652 13.477 6.005 1.00 0.00 N ATOM 182 CZ ARG A 12 -18.525 14.754 6.240 1.00 0.00 C ATOM 183 NH1 ARG A 12 -17.339 15.273 6.399 1.00 0.00 N ATOM 184 NH2 ARG A 12 -19.585 15.510 6.316 1.00 0.00 N ATOM 0 H ARG A 12 -21.128 8.670 7.223 1.00 0.00 H new ATOM 0 HA ARG A 12 -19.061 9.126 5.210 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -20.180 10.420 7.390 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -18.736 9.769 8.139 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -17.277 10.967 6.688 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -18.506 11.173 5.456 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -19.718 12.483 7.573 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -18.033 12.795 7.938 1.00 0.00 H new ATOM 0 HE ARG A 12 -18.705 13.138 5.044 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -16.511 14.680 6.340 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -17.240 16.271 6.583 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -20.512 15.103 6.192 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -19.487 16.509 6.500 1.00 0.00 H new ATOM 198 N ARG A 13 -18.455 6.953 7.551 1.00 0.00 N ATOM 199 CA ARG A 13 -17.451 5.929 7.967 1.00 0.00 C ATOM 200 C ARG A 13 -17.385 4.798 6.936 1.00 0.00 C ATOM 201 O ARG A 13 -16.348 4.202 6.722 1.00 0.00 O ATOM 202 CB ARG A 13 -17.957 5.400 9.309 1.00 0.00 C ATOM 203 CG ARG A 13 -16.774 4.903 10.142 1.00 0.00 C ATOM 204 CD ARG A 13 -17.229 3.754 11.045 1.00 0.00 C ATOM 205 NE ARG A 13 -16.943 2.517 10.267 1.00 0.00 N ATOM 206 CZ ARG A 13 -16.020 1.689 10.676 1.00 0.00 C ATOM 207 NH1 ARG A 13 -14.766 2.050 10.658 1.00 0.00 N ATOM 208 NH2 ARG A 13 -16.352 0.501 11.101 1.00 0.00 N ATOM 0 H ARG A 13 -19.350 6.906 8.039 1.00 0.00 H new ATOM 0 HA ARG A 13 -16.447 6.346 8.044 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -18.488 6.187 9.845 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -18.668 4.589 9.148 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -15.970 4.568 9.487 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -16.374 5.717 10.746 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -16.689 3.759 11.992 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -18.290 3.835 11.282 1.00 0.00 H new ATOM 0 HE ARG A 13 -17.468 2.317 9.415 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -14.507 2.979 10.325 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -14.045 1.404 10.977 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -17.332 0.219 11.114 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -15.631 -0.146 11.421 1.00 0.00 H new ATOM 222 N SER A 14 -18.486 4.499 6.298 1.00 0.00 N ATOM 223 CA SER A 14 -18.492 3.404 5.280 1.00 0.00 C ATOM 224 C SER A 14 -17.384 3.618 4.245 1.00 0.00 C ATOM 225 O SER A 14 -16.863 2.674 3.686 1.00 0.00 O ATOM 226 CB SER A 14 -19.863 3.462 4.606 1.00 0.00 C ATOM 227 OG SER A 14 -20.681 4.430 5.253 1.00 0.00 O ATOM 0 H SER A 14 -19.382 4.965 6.437 1.00 0.00 H new ATOM 0 HA SER A 14 -18.312 2.434 5.744 1.00 0.00 H new ATOM 0 HB2 SER A 14 -19.749 3.716 3.552 1.00 0.00 H new ATOM 0 HB3 SER A 14 -20.340 2.483 4.649 1.00 0.00 H new ATOM 0 HG SER A 14 -20.879 4.134 6.166 1.00 0.00 H new ATOM 233 N TYR A 15 -17.026 4.852 3.978 1.00 0.00 N ATOM 234 CA TYR A 15 -15.951 5.129 2.970 1.00 0.00 C ATOM 235 C TYR A 15 -14.794 4.134 3.135 1.00 0.00 C ATOM 236 O TYR A 15 -14.127 3.776 2.184 1.00 0.00 O ATOM 237 CB TYR A 15 -15.499 6.572 3.251 1.00 0.00 C ATOM 238 CG TYR A 15 -14.356 6.593 4.244 1.00 0.00 C ATOM 239 CD1 TYR A 15 -14.602 6.364 5.602 1.00 0.00 C ATOM 240 CD2 TYR A 15 -13.051 6.842 3.801 1.00 0.00 C ATOM 241 CE1 TYR A 15 -13.543 6.386 6.519 1.00 0.00 C ATOM 242 CE2 TYR A 15 -11.993 6.863 4.718 1.00 0.00 C ATOM 243 CZ TYR A 15 -12.238 6.634 6.076 1.00 0.00 C ATOM 244 OH TYR A 15 -11.195 6.655 6.979 1.00 0.00 O ATOM 0 H TYR A 15 -17.432 5.680 4.414 1.00 0.00 H new ATOM 0 HA TYR A 15 -16.303 5.017 1.945 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -15.188 7.048 2.321 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -16.336 7.151 3.641 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -15.608 6.170 5.943 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -12.861 7.018 2.753 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.733 6.212 7.568 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -10.987 7.056 4.376 1.00 0.00 H new ATOM 0 HH TYR A 15 -10.357 6.840 6.506 1.00 0.00 H new ATOM 254 N LEU A 16 -14.568 3.676 4.337 1.00 0.00 N ATOM 255 CA LEU A 16 -13.476 2.694 4.572 1.00 0.00 C ATOM 256 C LEU A 16 -13.931 1.635 5.568 1.00 0.00 C ATOM 257 O LEU A 16 -13.193 1.234 6.446 1.00 0.00 O ATOM 258 CB LEU A 16 -12.317 3.505 5.144 1.00 0.00 C ATOM 259 CG LEU A 16 -11.049 2.644 5.168 1.00 0.00 C ATOM 260 CD1 LEU A 16 -10.688 2.215 3.744 1.00 0.00 C ATOM 261 CD2 LEU A 16 -9.897 3.455 5.763 1.00 0.00 C ATOM 0 H LEU A 16 -15.096 3.942 5.168 1.00 0.00 H new ATOM 0 HA LEU A 16 -13.189 2.173 3.659 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -12.151 4.397 4.540 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -12.559 3.843 6.152 1.00 0.00 H new ATOM 0 HG LEU A 16 -11.226 1.757 5.777 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.786 1.603 3.766 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.509 1.637 3.319 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.512 3.099 3.131 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.994 2.845 5.781 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.724 4.342 5.154 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.151 3.757 6.779 1.00 0.00 H new ATOM 273 N THR A 17 -15.145 1.173 5.436 1.00 0.00 N ATOM 274 CA THR A 17 -15.644 0.128 6.376 1.00 0.00 C ATOM 275 C THR A 17 -14.655 -1.046 6.424 1.00 0.00 C ATOM 276 O THR A 17 -14.289 -1.497 7.490 1.00 0.00 O ATOM 277 CB THR A 17 -17.000 -0.330 5.822 1.00 0.00 C ATOM 278 OG1 THR A 17 -17.483 0.621 4.881 1.00 0.00 O ATOM 279 CG2 THR A 17 -18.001 -0.464 6.970 1.00 0.00 C ATOM 0 H THR A 17 -15.810 1.472 4.722 1.00 0.00 H new ATOM 0 HA THR A 17 -15.744 0.511 7.391 1.00 0.00 H new ATOM 0 HB THR A 17 -16.879 -1.294 5.328 1.00 0.00 H new ATOM 0 HG1 THR A 17 -18.348 0.323 4.530 1.00 0.00 H new ATOM 0 HG21 THR A 17 -18.964 -0.789 6.577 1.00 0.00 H new ATOM 0 HG22 THR A 17 -17.635 -1.198 7.688 1.00 0.00 H new ATOM 0 HG23 THR A 17 -18.118 0.500 7.465 1.00 0.00 H new ATOM 287 N PRO A 18 -14.239 -1.495 5.262 1.00 0.00 N ATOM 288 CA PRO A 18 -13.275 -2.603 5.183 1.00 0.00 C ATOM 289 C PRO A 18 -11.861 -2.042 5.234 1.00 0.00 C ATOM 290 O PRO A 18 -11.234 -1.816 4.217 1.00 0.00 O ATOM 291 CB PRO A 18 -13.556 -3.224 3.825 1.00 0.00 C ATOM 292 CG PRO A 18 -14.160 -2.127 2.995 1.00 0.00 C ATOM 293 CD PRO A 18 -14.619 -1.026 3.927 1.00 0.00 C ATOM 0 HA PRO A 18 -13.364 -3.323 5.997 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.640 -3.601 3.370 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -14.239 -4.069 3.914 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -13.429 -1.743 2.284 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -15.000 -2.508 2.414 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -14.139 -0.077 3.688 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -15.695 -0.866 3.853 1.00 0.00 H new ATOM 301 N VAL A 19 -11.361 -1.799 6.407 1.00 0.00 N ATOM 302 CA VAL A 19 -9.991 -1.230 6.523 1.00 0.00 C ATOM 303 C VAL A 19 -8.936 -2.293 6.221 1.00 0.00 C ATOM 304 O VAL A 19 -7.759 -2.006 6.126 1.00 0.00 O ATOM 305 CB VAL A 19 -9.874 -0.751 7.968 1.00 0.00 C ATOM 306 CG1 VAL A 19 -8.497 -0.122 8.192 1.00 0.00 C ATOM 307 CG2 VAL A 19 -10.959 0.289 8.255 1.00 0.00 C ATOM 0 H VAL A 19 -11.839 -1.969 7.292 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.828 -0.420 5.812 1.00 0.00 H new ATOM 0 HB VAL A 19 -9.999 -1.601 8.638 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.416 0.219 9.224 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.722 -0.862 7.993 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.370 0.726 7.519 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.873 0.629 9.287 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -10.837 1.138 7.582 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -11.941 -0.158 8.101 1.00 0.00 H new ATOM 317 N ARG A 20 -9.354 -3.514 6.070 1.00 0.00 N ATOM 318 CA ARG A 20 -8.394 -4.620 5.769 1.00 0.00 C ATOM 319 C ARG A 20 -7.439 -4.213 4.639 1.00 0.00 C ATOM 320 O ARG A 20 -6.313 -4.664 4.576 1.00 0.00 O ATOM 321 CB ARG A 20 -9.269 -5.797 5.330 1.00 0.00 C ATOM 322 CG ARG A 20 -10.283 -5.322 4.285 1.00 0.00 C ATOM 323 CD ARG A 20 -10.777 -6.519 3.469 1.00 0.00 C ATOM 324 NE ARG A 20 -11.891 -7.097 4.271 1.00 0.00 N ATOM 325 CZ ARG A 20 -11.729 -8.234 4.888 1.00 0.00 C ATOM 326 NH1 ARG A 20 -11.641 -9.342 4.204 1.00 0.00 N ATOM 327 NH2 ARG A 20 -11.654 -8.266 6.191 1.00 0.00 N ATOM 0 H ARG A 20 -10.330 -3.802 6.142 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.774 -4.868 6.631 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.647 -6.590 4.914 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.789 -6.218 6.191 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.124 -4.832 4.776 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.824 -4.585 3.627 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.120 -6.209 2.482 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.981 -7.248 3.316 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.781 -6.603 4.338 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.699 -9.319 3.186 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.514 -10.231 4.688 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.722 -7.401 6.727 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.527 -9.156 6.673 1.00 0.00 H new ATOM 341 N ASP A 21 -7.880 -3.360 3.751 1.00 0.00 N ATOM 342 CA ASP A 21 -6.992 -2.921 2.634 1.00 0.00 C ATOM 343 C ASP A 21 -5.977 -1.911 3.151 1.00 0.00 C ATOM 344 O ASP A 21 -4.863 -1.820 2.674 1.00 0.00 O ATOM 345 CB ASP A 21 -7.925 -2.281 1.601 1.00 0.00 C ATOM 346 CG ASP A 21 -7.704 -2.936 0.235 1.00 0.00 C ATOM 347 OD1 ASP A 21 -6.571 -3.283 -0.057 1.00 0.00 O ATOM 348 OD2 ASP A 21 -8.671 -3.080 -0.493 1.00 0.00 O ATOM 0 H ASP A 21 -8.814 -2.950 3.751 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.428 -3.747 2.200 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.963 -2.402 1.910 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.734 -1.210 1.537 1.00 0.00 H new ATOM 353 N GLU A 22 -6.365 -1.161 4.132 1.00 0.00 N ATOM 354 CA GLU A 22 -5.453 -0.149 4.721 1.00 0.00 C ATOM 355 C GLU A 22 -4.361 -0.847 5.533 1.00 0.00 C ATOM 356 O GLU A 22 -3.239 -0.384 5.614 1.00 0.00 O ATOM 357 CB GLU A 22 -6.338 0.705 5.630 1.00 0.00 C ATOM 358 CG GLU A 22 -5.920 2.172 5.521 1.00 0.00 C ATOM 359 CD GLU A 22 -4.903 2.497 6.615 1.00 0.00 C ATOM 360 OE1 GLU A 22 -3.792 2.001 6.531 1.00 0.00 O ATOM 361 OE2 GLU A 22 -5.252 3.237 7.520 1.00 0.00 O ATOM 0 H GLU A 22 -7.290 -1.205 4.560 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.954 0.455 3.963 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.384 0.592 5.346 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.250 0.367 6.662 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.488 2.366 4.539 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.793 2.818 5.618 1.00 0.00 H new ATOM 368 N GLU A 23 -4.685 -1.962 6.131 1.00 0.00 N ATOM 369 CA GLU A 23 -3.671 -2.701 6.940 1.00 0.00 C ATOM 370 C GLU A 23 -2.670 -3.398 6.015 1.00 0.00 C ATOM 371 O GLU A 23 -1.476 -3.372 6.244 1.00 0.00 O ATOM 372 CB GLU A 23 -4.472 -3.731 7.739 1.00 0.00 C ATOM 373 CG GLU A 23 -4.000 -3.732 9.196 1.00 0.00 C ATOM 374 CD GLU A 23 -4.625 -2.549 9.938 1.00 0.00 C ATOM 375 OE1 GLU A 23 -5.751 -2.203 9.619 1.00 0.00 O ATOM 376 OE2 GLU A 23 -3.967 -2.010 10.812 1.00 0.00 O ATOM 0 H GLU A 23 -5.608 -2.394 6.095 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.098 -2.040 7.591 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.535 -3.496 7.691 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.344 -4.722 7.304 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.281 -4.667 9.680 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.913 -3.667 9.237 1.00 0.00 H new ATOM 383 N SER A 24 -3.149 -4.018 4.970 1.00 0.00 N ATOM 384 CA SER A 24 -2.226 -4.715 4.026 1.00 0.00 C ATOM 385 C SER A 24 -1.279 -3.704 3.373 1.00 0.00 C ATOM 386 O SER A 24 -0.118 -3.984 3.147 1.00 0.00 O ATOM 387 CB SER A 24 -3.135 -5.354 2.976 1.00 0.00 C ATOM 388 OG SER A 24 -3.830 -6.448 3.561 1.00 0.00 O ATOM 0 H SER A 24 -4.139 -4.072 4.729 1.00 0.00 H new ATOM 0 HA SER A 24 -1.605 -5.456 4.529 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.844 -4.619 2.596 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.544 -5.696 2.126 1.00 0.00 H new ATOM 0 HG SER A 24 -4.667 -6.129 3.958 1.00 0.00 H new ATOM 394 N GLU A 25 -1.768 -2.531 3.069 1.00 0.00 N ATOM 395 CA GLU A 25 -0.896 -1.500 2.432 1.00 0.00 C ATOM 396 C GLU A 25 0.196 -1.060 3.411 1.00 0.00 C ATOM 397 O GLU A 25 1.353 -0.947 3.054 1.00 0.00 O ATOM 398 CB GLU A 25 -1.829 -0.332 2.108 1.00 0.00 C ATOM 399 CG GLU A 25 -1.126 0.634 1.153 1.00 0.00 C ATOM 400 CD GLU A 25 -1.904 1.950 1.091 1.00 0.00 C ATOM 401 OE1 GLU A 25 -2.052 2.577 2.127 1.00 0.00 O ATOM 402 OE2 GLU A 25 -2.337 2.309 0.007 1.00 0.00 O ATOM 0 H GLU A 25 -2.732 -2.242 3.234 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.394 -1.876 1.540 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -2.749 -0.702 1.655 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.111 0.187 3.024 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.106 0.818 1.491 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -1.057 0.193 0.159 1.00 0.00 H new ATOM 409 N SER A 26 -0.163 -0.813 4.643 1.00 0.00 N ATOM 410 CA SER A 26 0.854 -0.383 5.647 1.00 0.00 C ATOM 411 C SER A 26 1.794 -1.547 5.973 1.00 0.00 C ATOM 412 O SER A 26 2.955 -1.354 6.276 1.00 0.00 O ATOM 413 CB SER A 26 0.050 0.019 6.882 1.00 0.00 C ATOM 414 OG SER A 26 0.941 0.276 7.960 1.00 0.00 O ATOM 0 H SER A 26 -1.116 -0.890 4.997 1.00 0.00 H new ATOM 0 HA SER A 26 1.474 0.436 5.283 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.546 0.906 6.669 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.646 -0.776 7.152 1.00 0.00 H new ATOM 0 HG SER A 26 0.428 0.536 8.754 1.00 0.00 H new ATOM 420 N GLN A 27 1.299 -2.754 5.911 1.00 0.00 N ATOM 421 CA GLN A 27 2.162 -3.934 6.216 1.00 0.00 C ATOM 422 C GLN A 27 3.302 -4.027 5.199 1.00 0.00 C ATOM 423 O GLN A 27 4.456 -4.167 5.557 1.00 0.00 O ATOM 424 CB GLN A 27 1.236 -5.147 6.094 1.00 0.00 C ATOM 425 CG GLN A 27 1.986 -6.408 6.523 1.00 0.00 C ATOM 426 CD GLN A 27 1.767 -6.651 8.018 1.00 0.00 C ATOM 427 OE1 GLN A 27 0.741 -6.291 8.559 1.00 0.00 O ATOM 428 NE2 GLN A 27 2.696 -7.250 8.712 1.00 0.00 N ATOM 0 H GLN A 27 0.335 -2.975 5.662 1.00 0.00 H new ATOM 0 HA GLN A 27 2.618 -3.868 7.204 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.353 -5.007 6.717 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.888 -5.250 5.066 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.634 -7.266 5.949 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.050 -6.299 6.314 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.557 -7.552 8.257 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.560 -7.416 9.709 1.00 0.00 H new ATOM 437 N ARG A 28 2.988 -3.948 3.934 1.00 0.00 N ATOM 438 CA ARG A 28 4.053 -4.030 2.891 1.00 0.00 C ATOM 439 C ARG A 28 4.964 -2.802 2.969 1.00 0.00 C ATOM 440 O ARG A 28 6.171 -2.906 2.866 1.00 0.00 O ATOM 441 CB ARG A 28 3.305 -4.059 1.554 1.00 0.00 C ATOM 442 CG ARG A 28 3.362 -5.472 0.965 1.00 0.00 C ATOM 443 CD ARG A 28 2.187 -6.298 1.498 1.00 0.00 C ATOM 444 NE ARG A 28 1.273 -6.466 0.333 1.00 0.00 N ATOM 445 CZ ARG A 28 0.023 -6.789 0.526 1.00 0.00 C ATOM 446 NH1 ARG A 28 -0.285 -7.726 1.381 1.00 0.00 N ATOM 447 NH2 ARG A 28 -0.920 -6.174 -0.135 1.00 0.00 N ATOM 0 H ARG A 28 2.040 -3.830 3.577 1.00 0.00 H new ATOM 0 HA ARG A 28 4.688 -4.907 3.020 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.268 -3.756 1.699 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.751 -3.346 0.860 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.323 -5.425 -0.123 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.305 -5.950 1.230 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.523 -7.263 1.878 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.687 -5.788 2.321 1.00 0.00 H new ATOM 0 HE ARG A 28 1.624 -6.329 -0.615 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.451 -8.206 1.899 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.262 -7.978 1.531 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.680 -5.441 -0.802 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.897 -6.427 0.016 1.00 0.00 H new ATOM 461 N LYS A 29 4.395 -1.641 3.153 1.00 0.00 N ATOM 462 CA LYS A 29 5.227 -0.405 3.240 1.00 0.00 C ATOM 463 C LYS A 29 6.091 -0.439 4.503 1.00 0.00 C ATOM 464 O LYS A 29 7.240 -0.040 4.492 1.00 0.00 O ATOM 465 CB LYS A 29 4.225 0.748 3.309 1.00 0.00 C ATOM 466 CG LYS A 29 4.975 2.081 3.253 1.00 0.00 C ATOM 467 CD LYS A 29 3.970 3.235 3.275 1.00 0.00 C ATOM 468 CE LYS A 29 3.322 3.374 1.896 1.00 0.00 C ATOM 469 NZ LYS A 29 4.244 4.254 1.126 1.00 0.00 N ATOM 0 H LYS A 29 3.390 -1.494 3.247 1.00 0.00 H new ATOM 0 HA LYS A 29 5.904 -0.304 2.392 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.519 0.681 2.481 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.644 0.684 4.229 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.657 2.162 4.100 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.582 2.131 2.349 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.206 3.052 4.031 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.472 4.163 3.548 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.208 2.403 1.414 1.00 0.00 H new ATOM 0 HE3 LYS A 29 2.327 3.813 1.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 4.107 4.094 0.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.042 5.249 1.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.228 4.034 1.382 1.00 0.00 H new ATOM 483 N ALA A 30 5.548 -0.916 5.591 1.00 0.00 N ATOM 484 CA ALA A 30 6.335 -0.980 6.856 1.00 0.00 C ATOM 485 C ALA A 30 7.418 -2.056 6.747 1.00 0.00 C ATOM 486 O ALA A 30 8.507 -1.908 7.267 1.00 0.00 O ATOM 487 CB ALA A 30 5.320 -1.348 7.939 1.00 0.00 C ATOM 0 H ALA A 30 4.592 -1.265 5.658 1.00 0.00 H new ATOM 0 HA ALA A 30 6.840 -0.040 7.077 1.00 0.00 H new ATOM 0 HB1 ALA A 30 5.824 -1.414 8.903 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.545 -0.583 7.987 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.866 -2.310 7.700 1.00 0.00 H new ATOM 493 N ARG A 31 7.126 -3.135 6.073 1.00 0.00 N ATOM 494 CA ARG A 31 8.137 -4.223 5.926 1.00 0.00 C ATOM 495 C ARG A 31 9.352 -3.710 5.149 1.00 0.00 C ATOM 496 O ARG A 31 10.485 -3.982 5.497 1.00 0.00 O ATOM 497 CB ARG A 31 7.426 -5.327 5.141 1.00 0.00 C ATOM 498 CG ARG A 31 8.202 -6.637 5.282 1.00 0.00 C ATOM 499 CD ARG A 31 9.143 -6.805 4.086 1.00 0.00 C ATOM 500 NE ARG A 31 8.409 -7.693 3.142 1.00 0.00 N ATOM 501 CZ ARG A 31 8.644 -7.619 1.860 1.00 0.00 C ATOM 502 NH1 ARG A 31 9.873 -7.606 1.422 1.00 0.00 N ATOM 503 NH2 ARG A 31 7.649 -7.556 1.018 1.00 0.00 N ATOM 0 H ARG A 31 6.231 -3.311 5.617 1.00 0.00 H new ATOM 0 HA ARG A 31 8.501 -4.581 6.889 1.00 0.00 H new ATOM 0 HB2 ARG A 31 6.409 -5.453 5.512 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.350 -5.049 4.090 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.773 -6.635 6.210 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.510 -7.478 5.335 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.373 -5.844 3.626 1.00 0.00 H new ATOM 0 HD3 ARG A 31 10.092 -7.248 4.389 1.00 0.00 H new ATOM 0 HE ARG A 31 7.723 -8.359 3.497 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.650 -7.654 2.081 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.057 -7.548 0.420 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.689 -7.565 1.362 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.832 -7.498 0.016 1.00 0.00 H new ATOM 517 N SER A 32 9.124 -2.966 4.100 1.00 0.00 N ATOM 518 CA SER A 32 10.265 -2.432 3.299 1.00 0.00 C ATOM 519 C SER A 32 11.051 -1.407 4.121 1.00 0.00 C ATOM 520 O SER A 32 12.262 -1.333 4.044 1.00 0.00 O ATOM 521 CB SER A 32 9.621 -1.764 2.084 1.00 0.00 C ATOM 522 OG SER A 32 10.639 -1.336 1.188 1.00 0.00 O ATOM 0 H SER A 32 8.198 -2.705 3.763 1.00 0.00 H new ATOM 0 HA SER A 32 10.967 -3.214 3.008 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.950 -2.462 1.584 1.00 0.00 H new ATOM 0 HB3 SER A 32 9.017 -0.913 2.400 1.00 0.00 H new ATOM 0 HG SER A 32 10.229 -0.909 0.407 1.00 0.00 H new ATOM 528 N ARG A 33 10.370 -0.619 4.909 1.00 0.00 N ATOM 529 CA ARG A 33 11.076 0.400 5.741 1.00 0.00 C ATOM 530 C ARG A 33 11.841 -0.284 6.876 1.00 0.00 C ATOM 531 O ARG A 33 12.888 0.171 7.296 1.00 0.00 O ATOM 532 CB ARG A 33 9.968 1.294 6.301 1.00 0.00 C ATOM 533 CG ARG A 33 9.772 2.501 5.381 1.00 0.00 C ATOM 534 CD ARG A 33 8.523 3.273 5.812 1.00 0.00 C ATOM 535 NE ARG A 33 8.042 3.945 4.572 1.00 0.00 N ATOM 536 CZ ARG A 33 8.489 5.130 4.257 1.00 0.00 C ATOM 537 NH1 ARG A 33 8.172 6.164 4.989 1.00 0.00 N ATOM 538 NH2 ARG A 33 9.252 5.282 3.210 1.00 0.00 N ATOM 0 H ARG A 33 9.355 -0.636 5.013 1.00 0.00 H new ATOM 0 HA ARG A 33 11.805 0.970 5.165 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.038 0.731 6.383 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.228 1.627 7.306 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.647 3.150 5.424 1.00 0.00 H new ATOM 0 HG3 ARG A 33 9.670 2.171 4.347 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.765 2.603 6.218 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.756 4.000 6.590 1.00 0.00 H new ATOM 0 HE ARG A 33 7.364 3.479 3.970 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.575 6.046 5.807 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.522 7.090 4.742 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.499 4.475 2.638 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.601 6.208 2.964 1.00 0.00 H new ATOM 552 N GLN A 34 11.325 -1.376 7.374 1.00 0.00 N ATOM 553 CA GLN A 34 12.021 -2.096 8.482 1.00 0.00 C ATOM 554 C GLN A 34 13.332 -2.703 7.975 1.00 0.00 C ATOM 555 O GLN A 34 14.349 -2.650 8.637 1.00 0.00 O ATOM 556 CB GLN A 34 11.050 -3.198 8.919 1.00 0.00 C ATOM 557 CG GLN A 34 10.692 -3.011 10.395 1.00 0.00 C ATOM 558 CD GLN A 34 9.495 -2.066 10.514 1.00 0.00 C ATOM 559 OE1 GLN A 34 8.507 -2.230 9.827 1.00 0.00 O ATOM 560 NE2 GLN A 34 9.541 -1.077 11.363 1.00 0.00 N ATOM 0 H GLN A 34 10.452 -1.801 7.062 1.00 0.00 H new ATOM 0 HA GLN A 34 12.276 -1.432 9.308 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.148 -3.165 8.308 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.503 -4.178 8.765 1.00 0.00 H new ATOM 0 HG2 GLN A 34 10.455 -3.974 10.848 1.00 0.00 H new ATOM 0 HG3 GLN A 34 11.545 -2.605 10.938 1.00 0.00 H new ATOM 0 HE21 GLN A 34 10.370 -0.939 11.940 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.748 -0.442 11.450 1.00 0.00 H new ATOM 569 N ALA A 35 13.313 -3.278 6.801 1.00 0.00 N ATOM 570 CA ALA A 35 14.558 -3.890 6.248 1.00 0.00 C ATOM 571 C ALA A 35 15.562 -2.796 5.873 1.00 0.00 C ATOM 572 O ALA A 35 16.755 -2.953 6.040 1.00 0.00 O ATOM 573 CB ALA A 35 14.107 -4.653 5.002 1.00 0.00 C ATOM 0 H ALA A 35 12.491 -3.350 6.202 1.00 0.00 H new ATOM 0 HA ALA A 35 15.052 -4.543 6.968 1.00 0.00 H new ATOM 0 HB1 ALA A 35 14.969 -5.132 4.537 1.00 0.00 H new ATOM 0 HB2 ALA A 35 13.378 -5.412 5.284 1.00 0.00 H new ATOM 0 HB3 ALA A 35 13.653 -3.959 4.295 1.00 0.00 H new ATOM 579 N ARG A 36 15.085 -1.687 5.371 1.00 0.00 N ATOM 580 CA ARG A 36 16.011 -0.580 4.984 1.00 0.00 C ATOM 581 C ARG A 36 16.818 -0.120 6.203 1.00 0.00 C ATOM 582 O ARG A 36 18.025 0.012 6.146 1.00 0.00 O ATOM 583 CB ARG A 36 15.103 0.549 4.484 1.00 0.00 C ATOM 584 CG ARG A 36 15.446 0.878 3.029 1.00 0.00 C ATOM 585 CD ARG A 36 14.163 1.211 2.263 1.00 0.00 C ATOM 586 NE ARG A 36 14.506 0.999 0.830 1.00 0.00 N ATOM 587 CZ ARG A 36 14.082 -0.068 0.209 1.00 0.00 C ATOM 588 NH1 ARG A 36 14.419 -1.252 0.643 1.00 0.00 N ATOM 589 NH2 ARG A 36 13.322 0.050 -0.845 1.00 0.00 N ATOM 0 H ARG A 36 14.095 -1.499 5.212 1.00 0.00 H new ATOM 0 HA ARG A 36 16.727 -0.889 4.223 1.00 0.00 H new ATOM 0 HB2 ARG A 36 14.058 0.251 4.563 1.00 0.00 H new ATOM 0 HB3 ARG A 36 15.230 1.434 5.107 1.00 0.00 H new ATOM 0 HG2 ARG A 36 16.135 1.722 2.989 1.00 0.00 H new ATOM 0 HG3 ARG A 36 15.951 0.032 2.563 1.00 0.00 H new ATOM 0 HD2 ARG A 36 13.340 0.566 2.572 1.00 0.00 H new ATOM 0 HD3 ARG A 36 13.849 2.239 2.446 1.00 0.00 H new ATOM 0 HE ARG A 36 15.072 1.687 0.334 1.00 0.00 H new ATOM 0 HH11 ARG A 36 15.013 -1.343 1.467 1.00 0.00 H new ATOM 0 HH12 ARG A 36 14.088 -2.086 0.158 1.00 0.00 H new ATOM 0 HH21 ARG A 36 13.059 0.976 -1.183 1.00 0.00 H new ATOM 0 HH22 ARG A 36 12.990 -0.783 -1.331 1.00 0.00 H new ATOM 603 N GLN A 37 16.159 0.124 7.304 1.00 0.00 N ATOM 604 CA GLN A 37 16.886 0.575 8.527 1.00 0.00 C ATOM 605 C GLN A 37 17.829 -0.527 9.017 1.00 0.00 C ATOM 606 O GLN A 37 18.931 -0.262 9.460 1.00 0.00 O ATOM 607 CB GLN A 37 15.792 0.842 9.564 1.00 0.00 C ATOM 608 CG GLN A 37 15.515 2.348 9.645 1.00 0.00 C ATOM 609 CD GLN A 37 14.011 2.600 9.509 1.00 0.00 C ATOM 610 OE1 GLN A 37 13.223 2.061 10.261 1.00 0.00 O ATOM 611 NE2 GLN A 37 13.578 3.403 8.577 1.00 0.00 N ATOM 0 H GLN A 37 15.149 0.031 7.410 1.00 0.00 H new ATOM 0 HA GLN A 37 17.497 1.459 8.341 1.00 0.00 H new ATOM 0 HB2 GLN A 37 14.881 0.309 9.292 1.00 0.00 H new ATOM 0 HB3 GLN A 37 16.102 0.466 10.539 1.00 0.00 H new ATOM 0 HG2 GLN A 37 15.876 2.744 10.594 1.00 0.00 H new ATOM 0 HG3 GLN A 37 16.055 2.871 8.855 1.00 0.00 H new ATOM 0 HE21 GLN A 37 14.239 3.855 7.946 1.00 0.00 H new ATOM 0 HE22 GLN A 37 12.578 3.579 8.479 1.00 0.00 H new ATOM 620 N SER A 38 17.406 -1.761 8.941 1.00 0.00 N ATOM 621 CA SER A 38 18.278 -2.881 9.402 1.00 0.00 C ATOM 622 C SER A 38 19.460 -3.057 8.445 1.00 0.00 C ATOM 623 O SER A 38 20.581 -3.277 8.862 1.00 0.00 O ATOM 624 CB SER A 38 17.382 -4.119 9.380 1.00 0.00 C ATOM 625 OG SER A 38 16.709 -4.233 10.627 1.00 0.00 O ATOM 0 H SER A 38 16.494 -2.042 8.580 1.00 0.00 H new ATOM 0 HA SER A 38 18.694 -2.699 10.393 1.00 0.00 H new ATOM 0 HB2 SER A 38 16.658 -4.044 8.568 1.00 0.00 H new ATOM 0 HB3 SER A 38 17.979 -5.011 9.193 1.00 0.00 H new ATOM 0 HG SER A 38 16.132 -5.025 10.616 1.00 0.00 H new ATOM 631 N ARG A 39 19.216 -2.966 7.165 1.00 0.00 N ATOM 632 CA ARG A 39 20.325 -3.129 6.179 1.00 0.00 C ATOM 633 C ARG A 39 21.261 -1.919 6.228 1.00 0.00 C ATOM 634 O ARG A 39 22.457 -2.042 6.049 1.00 0.00 O ATOM 635 CB ARG A 39 19.635 -3.216 4.816 1.00 0.00 C ATOM 636 CG ARG A 39 20.399 -4.192 3.919 1.00 0.00 C ATOM 637 CD ARG A 39 19.497 -4.643 2.769 1.00 0.00 C ATOM 638 NE ARG A 39 20.309 -5.632 2.009 1.00 0.00 N ATOM 639 CZ ARG A 39 20.101 -5.805 0.732 1.00 0.00 C ATOM 640 NH1 ARG A 39 18.881 -5.866 0.272 1.00 0.00 N ATOM 641 NH2 ARG A 39 21.112 -5.918 -0.085 1.00 0.00 N ATOM 0 H ARG A 39 18.298 -2.786 6.759 1.00 0.00 H new ATOM 0 HA ARG A 39 20.933 -4.009 6.386 1.00 0.00 H new ATOM 0 HB2 ARG A 39 18.604 -3.549 4.939 1.00 0.00 H new ATOM 0 HB3 ARG A 39 19.599 -2.231 4.351 1.00 0.00 H new ATOM 0 HG2 ARG A 39 21.296 -3.714 3.525 1.00 0.00 H new ATOM 0 HG3 ARG A 39 20.726 -5.055 4.499 1.00 0.00 H new ATOM 0 HD2 ARG A 39 18.576 -5.091 3.142 1.00 0.00 H new ATOM 0 HD3 ARG A 39 19.209 -3.801 2.139 1.00 0.00 H new ATOM 0 HE ARG A 39 21.029 -6.175 2.486 1.00 0.00 H new ATOM 0 HH11 ARG A 39 18.090 -5.778 0.910 1.00 0.00 H new ATOM 0 HH12 ARG A 39 18.718 -6.001 -0.726 1.00 0.00 H new ATOM 0 HH21 ARG A 39 22.066 -5.871 0.274 1.00 0.00 H new ATOM 0 HH22 ARG A 39 20.949 -6.053 -1.083 1.00 0.00 H new ATOM 655 N ARG A 40 20.726 -0.752 6.468 1.00 0.00 N ATOM 656 CA ARG A 40 21.584 0.468 6.526 1.00 0.00 C ATOM 657 C ARG A 40 22.540 0.389 7.720 1.00 0.00 C ATOM 658 O ARG A 40 23.684 0.789 7.636 1.00 0.00 O ATOM 659 CB ARG A 40 20.609 1.633 6.697 1.00 0.00 C ATOM 660 CG ARG A 40 21.381 2.953 6.676 1.00 0.00 C ATOM 661 CD ARG A 40 21.747 3.354 8.107 1.00 0.00 C ATOM 662 NE ARG A 40 21.809 4.842 8.086 1.00 0.00 N ATOM 663 CZ ARG A 40 20.718 5.542 8.239 1.00 0.00 C ATOM 664 NH1 ARG A 40 20.152 5.620 9.413 1.00 0.00 N ATOM 665 NH2 ARG A 40 20.193 6.165 7.219 1.00 0.00 N ATOM 0 H ARG A 40 19.731 -0.590 6.627 1.00 0.00 H new ATOM 0 HA ARG A 40 22.200 0.580 5.634 1.00 0.00 H new ATOM 0 HB2 ARG A 40 19.868 1.621 5.898 1.00 0.00 H new ATOM 0 HB3 ARG A 40 20.066 1.532 7.637 1.00 0.00 H new ATOM 0 HG2 ARG A 40 22.284 2.849 6.074 1.00 0.00 H new ATOM 0 HG3 ARG A 40 20.777 3.732 6.212 1.00 0.00 H new ATOM 0 HD2 ARG A 40 21.002 3.000 8.819 1.00 0.00 H new ATOM 0 HD3 ARG A 40 22.703 2.923 8.405 1.00 0.00 H new ATOM 0 HE ARG A 40 22.703 5.314 7.952 1.00 0.00 H new ATOM 0 HH11 ARG A 40 20.562 5.134 10.210 1.00 0.00 H new ATOM 0 HH12 ARG A 40 19.299 6.167 9.533 1.00 0.00 H new ATOM 0 HH21 ARG A 40 20.635 6.105 6.302 1.00 0.00 H new ATOM 0 HH22 ARG A 40 19.340 6.712 7.339 1.00 0.00 H new ATOM 679 N SER A 41 22.078 -0.121 8.830 1.00 0.00 N ATOM 680 CA SER A 41 22.962 -0.224 10.029 1.00 0.00 C ATOM 681 C SER A 41 23.979 -1.349 9.845 1.00 0.00 C ATOM 682 O SER A 41 25.104 -1.259 10.298 1.00 0.00 O ATOM 683 CB SER A 41 22.029 -0.544 11.191 1.00 0.00 C ATOM 684 OG SER A 41 20.847 0.239 11.078 1.00 0.00 O ATOM 0 H SER A 41 21.128 -0.470 8.959 1.00 0.00 H new ATOM 0 HA SER A 41 23.525 0.694 10.197 1.00 0.00 H new ATOM 0 HB2 SER A 41 21.777 -1.605 11.188 1.00 0.00 H new ATOM 0 HB3 SER A 41 22.526 -0.337 12.139 1.00 0.00 H new ATOM 0 HG SER A 41 20.133 -0.302 10.682 1.00 0.00 H new ATOM 791 N ASP A 49 23.608 4.533 -0.067 1.00 0.00 N ATOM 792 CA ASP A 49 23.943 5.801 0.647 1.00 0.00 C ATOM 793 C ASP A 49 24.174 6.932 -0.360 1.00 0.00 C ATOM 794 O ASP A 49 23.925 8.088 -0.077 1.00 0.00 O ATOM 795 CB ASP A 49 25.230 5.497 1.417 1.00 0.00 C ATOM 796 CG ASP A 49 25.300 6.381 2.662 1.00 0.00 C ATOM 797 OD1 ASP A 49 24.951 7.546 2.559 1.00 0.00 O ATOM 798 OD2 ASP A 49 25.704 5.880 3.699 1.00 0.00 O ATOM 0 HA ASP A 49 23.140 6.125 1.309 1.00 0.00 H new ATOM 0 HB2 ASP A 49 25.256 4.445 1.703 1.00 0.00 H new ATOM 0 HB3 ASP A 49 26.097 5.676 0.782 1.00 0.00 H new ATOM 803 N LEU A 50 24.648 6.606 -1.532 1.00 0.00 N ATOM 804 CA LEU A 50 24.896 7.661 -2.560 1.00 0.00 C ATOM 805 C LEU A 50 23.570 8.252 -3.045 1.00 0.00 C ATOM 806 O LEU A 50 23.440 9.449 -3.216 1.00 0.00 O ATOM 807 CB LEU A 50 25.615 6.943 -3.704 1.00 0.00 C ATOM 808 CG LEU A 50 27.111 7.251 -3.642 1.00 0.00 C ATOM 809 CD1 LEU A 50 27.755 6.436 -2.520 1.00 0.00 C ATOM 810 CD2 LEU A 50 27.762 6.883 -4.977 1.00 0.00 C ATOM 0 H LEU A 50 24.875 5.655 -1.823 1.00 0.00 H new ATOM 0 HA LEU A 50 25.486 8.489 -2.165 1.00 0.00 H new ATOM 0 HB2 LEU A 50 25.451 5.868 -3.632 1.00 0.00 H new ATOM 0 HB3 LEU A 50 25.207 7.264 -4.662 1.00 0.00 H new ATOM 0 HG LEU A 50 27.255 8.314 -3.447 1.00 0.00 H new ATOM 0 HD11 LEU A 50 28.822 6.656 -2.476 1.00 0.00 H new ATOM 0 HD12 LEU A 50 27.291 6.697 -1.569 1.00 0.00 H new ATOM 0 HD13 LEU A 50 27.612 5.373 -2.714 1.00 0.00 H new ATOM 0 HD21 LEU A 50 28.829 7.102 -4.934 1.00 0.00 H new ATOM 0 HD22 LEU A 50 27.617 5.820 -5.172 1.00 0.00 H new ATOM 0 HD23 LEU A 50 27.304 7.464 -5.778 1.00 0.00 H new ATOM 822 N GLN A 51 22.585 7.423 -3.268 1.00 0.00 N ATOM 823 CA GLN A 51 21.267 7.939 -3.744 1.00 0.00 C ATOM 824 C GLN A 51 20.643 8.852 -2.685 1.00 0.00 C ATOM 825 O GLN A 51 20.228 9.957 -2.972 1.00 0.00 O ATOM 826 CB GLN A 51 20.404 6.694 -3.956 1.00 0.00 C ATOM 827 CG GLN A 51 20.472 6.270 -5.424 1.00 0.00 C ATOM 828 CD GLN A 51 19.162 5.590 -5.822 1.00 0.00 C ATOM 829 OE1 GLN A 51 18.121 5.880 -5.267 1.00 0.00 O ATOM 830 NE2 GLN A 51 19.169 4.690 -6.767 1.00 0.00 N ATOM 0 H GLN A 51 22.635 6.412 -3.142 1.00 0.00 H new ATOM 0 HA GLN A 51 21.360 8.528 -4.656 1.00 0.00 H new ATOM 0 HB2 GLN A 51 20.753 5.884 -3.316 1.00 0.00 H new ATOM 0 HB3 GLN A 51 19.372 6.902 -3.674 1.00 0.00 H new ATOM 0 HG2 GLN A 51 20.649 7.140 -6.057 1.00 0.00 H new ATOM 0 HG3 GLN A 51 21.309 5.589 -5.578 1.00 0.00 H new ATOM 0 HE21 GLN A 51 20.043 4.447 -7.233 1.00 0.00 H new ATOM 0 HE22 GLN A 51 18.300 4.230 -7.040 1.00 0.00 H new ATOM 839 N GLU A 52 20.576 8.396 -1.462 1.00 0.00 N ATOM 840 CA GLU A 52 19.979 9.238 -0.383 1.00 0.00 C ATOM 841 C GLU A 52 20.792 10.522 -0.205 1.00 0.00 C ATOM 842 O GLU A 52 20.267 11.555 0.163 1.00 0.00 O ATOM 843 CB GLU A 52 20.053 8.378 0.880 1.00 0.00 C ATOM 844 CG GLU A 52 18.867 8.705 1.791 1.00 0.00 C ATOM 845 CD GLU A 52 18.796 7.681 2.926 1.00 0.00 C ATOM 846 OE1 GLU A 52 18.635 6.509 2.630 1.00 0.00 O ATOM 847 OE2 GLU A 52 18.906 8.087 4.071 1.00 0.00 O ATOM 0 H GLU A 52 20.908 7.479 -1.164 1.00 0.00 H new ATOM 0 HA GLU A 52 18.956 9.538 -0.612 1.00 0.00 H new ATOM 0 HB2 GLU A 52 20.040 7.321 0.614 1.00 0.00 H new ATOM 0 HB3 GLU A 52 20.990 8.564 1.405 1.00 0.00 H new ATOM 0 HG2 GLU A 52 18.975 9.710 2.200 1.00 0.00 H new ATOM 0 HG3 GLU A 52 17.940 8.692 1.217 1.00 0.00 H new ATOM 854 N ALA A 53 22.072 10.465 -0.463 1.00 0.00 N ATOM 855 CA ALA A 53 22.923 11.682 -0.311 1.00 0.00 C ATOM 856 C ALA A 53 22.466 12.772 -1.284 1.00 0.00 C ATOM 857 O ALA A 53 22.214 13.897 -0.896 1.00 0.00 O ATOM 858 CB ALA A 53 24.342 11.222 -0.648 1.00 0.00 C ATOM 0 H ALA A 53 22.565 9.628 -0.773 1.00 0.00 H new ATOM 0 HA ALA A 53 22.861 12.105 0.692 1.00 0.00 H new ATOM 0 HB1 ALA A 53 25.028 12.064 -0.559 1.00 0.00 H new ATOM 0 HB2 ALA A 53 24.643 10.434 0.042 1.00 0.00 H new ATOM 0 HB3 ALA A 53 24.368 10.840 -1.668 1.00 0.00 H new ATOM 864 N GLU A 54 22.356 12.448 -2.545 1.00 0.00 N ATOM 865 CA GLU A 54 21.914 13.465 -3.544 1.00 0.00 C ATOM 866 C GLU A 54 20.497 13.943 -3.219 1.00 0.00 C ATOM 867 O GLU A 54 20.138 15.075 -3.481 1.00 0.00 O ATOM 868 CB GLU A 54 21.939 12.740 -4.890 1.00 0.00 C ATOM 869 CG GLU A 54 23.260 13.034 -5.606 1.00 0.00 C ATOM 870 CD GLU A 54 24.413 12.396 -4.829 1.00 0.00 C ATOM 871 OE1 GLU A 54 24.684 12.848 -3.730 1.00 0.00 O ATOM 872 OE2 GLU A 54 25.008 11.465 -5.349 1.00 0.00 O ATOM 0 H GLU A 54 22.553 11.523 -2.927 1.00 0.00 H new ATOM 0 HA GLU A 54 22.555 14.346 -3.545 1.00 0.00 H new ATOM 0 HB2 GLU A 54 21.827 11.666 -4.739 1.00 0.00 H new ATOM 0 HB3 GLU A 54 21.100 13.065 -5.505 1.00 0.00 H new ATOM 0 HG2 GLU A 54 23.231 12.641 -6.622 1.00 0.00 H new ATOM 0 HG3 GLU A 54 23.412 14.111 -5.685 1.00 0.00 H new ATOM 879 N LYS A 55 19.690 13.089 -2.649 1.00 0.00 N ATOM 880 CA LYS A 55 18.296 13.492 -2.304 1.00 0.00 C ATOM 881 C LYS A 55 18.303 14.446 -1.106 1.00 0.00 C ATOM 882 O LYS A 55 17.740 15.522 -1.155 1.00 0.00 O ATOM 883 CB LYS A 55 17.581 12.188 -1.947 1.00 0.00 C ATOM 884 CG LYS A 55 16.925 11.602 -3.200 1.00 0.00 C ATOM 885 CD LYS A 55 15.576 10.982 -2.830 1.00 0.00 C ATOM 886 CE LYS A 55 15.324 9.747 -3.696 1.00 0.00 C ATOM 887 NZ LYS A 55 15.689 8.590 -2.832 1.00 0.00 N ATOM 0 H LYS A 55 19.936 12.129 -2.407 1.00 0.00 H new ATOM 0 HA LYS A 55 17.803 14.014 -3.124 1.00 0.00 H new ATOM 0 HB2 LYS A 55 18.291 11.475 -1.529 1.00 0.00 H new ATOM 0 HB3 LYS A 55 16.827 12.373 -1.182 1.00 0.00 H new ATOM 0 HG2 LYS A 55 16.785 12.382 -3.948 1.00 0.00 H new ATOM 0 HG3 LYS A 55 17.574 10.847 -3.644 1.00 0.00 H new ATOM 0 HD2 LYS A 55 15.568 10.707 -1.775 1.00 0.00 H new ATOM 0 HD3 LYS A 55 14.778 11.710 -2.976 1.00 0.00 H new ATOM 0 HE2 LYS A 55 14.282 9.691 -4.011 1.00 0.00 H new ATOM 0 HE3 LYS A 55 15.930 9.770 -4.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 15.543 7.705 -3.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 16.688 8.666 -2.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 15.091 8.590 -1.981 1.00 0.00 H new ATOM 901 N THR A 56 18.935 14.056 -0.031 1.00 0.00 N ATOM 902 CA THR A 56 18.979 14.938 1.173 1.00 0.00 C ATOM 903 C THR A 56 19.665 16.264 0.832 1.00 0.00 C ATOM 904 O THR A 56 19.260 17.317 1.284 1.00 0.00 O ATOM 905 CB THR A 56 19.800 14.164 2.210 1.00 0.00 C ATOM 906 OG1 THR A 56 21.105 13.926 1.698 1.00 0.00 O ATOM 907 CG2 THR A 56 19.115 12.830 2.517 1.00 0.00 C ATOM 0 H THR A 56 19.423 13.165 0.066 1.00 0.00 H new ATOM 0 HA THR A 56 17.982 15.178 1.541 1.00 0.00 H new ATOM 0 HB THR A 56 19.872 14.749 3.127 1.00 0.00 H new ATOM 0 HG1 THR A 56 21.090 13.135 1.119 1.00 0.00 H new ATOM 0 HG21 THR A 56 19.701 12.281 3.255 1.00 0.00 H new ATOM 0 HG22 THR A 56 18.116 13.016 2.912 1.00 0.00 H new ATOM 0 HG23 THR A 56 19.039 12.241 1.603 1.00 0.00 H new