USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 149 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: B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: B 17 GLN :FLIP amide:sc= -1.35 F(o=-2.5,f=-1.3) USER MOD Single : B 15 GLN :FLIP amide:sc= -0.0562 F(o=-1.2,f=-0.056) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN : amide:sc= -5.99! C(o=-6!,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.044 -9.205 -1.619 1.00 0.61 N ATOM 81 CA ARG B 7 0.711 -8.763 -1.155 1.00 0.80 C ATOM 82 C ARG B 7 0.416 -7.389 -1.751 1.00 0.65 C ATOM 83 O ARG B 7 -0.714 -7.045 -2.032 1.00 0.56 O ATOM 84 CB ARG B 7 0.814 -8.694 0.368 1.00 1.16 C ATOM 85 CG ARG B 7 -0.410 -7.969 0.940 1.00 1.10 C ATOM 86 CD ARG B 7 -0.125 -7.554 2.380 1.00 0.92 C ATOM 87 NE ARG B 7 -0.991 -6.366 2.612 1.00 0.41 N ATOM 88 CZ ARG B 7 -2.282 -6.508 2.789 1.00 0.93 C ATOM 89 NH1 ARG B 7 -2.835 -7.694 2.765 1.00 1.08 N ATOM 90 NH2 ARG B 7 -3.023 -5.455 2.993 1.00 1.61 N ATOM 0 HA ARG B 7 -0.093 -9.433 -1.458 1.00 0.80 H new ATOM 0 HB2 ARG B 7 0.879 -9.700 0.783 1.00 1.16 H new ATOM 0 HB3 ARG B 7 1.726 -8.171 0.656 1.00 1.16 H new ATOM 0 HG2 ARG B 7 -0.642 -7.092 0.336 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -1.283 -8.621 0.904 1.00 1.10 H new ATOM 0 HD2 ARG B 7 -0.361 -8.358 3.077 1.00 0.92 H new ATOM 0 HD3 ARG B 7 0.928 -7.309 2.520 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.577 -5.434 2.633 1.00 0.41 H new ATOM 0 HH11 ARG B 7 -2.260 -8.522 2.607 1.00 1.08 H new ATOM 0 HH12 ARG B 7 -3.841 -7.791 2.904 1.00 1.08 H new ATOM 0 HH21 ARG B 7 -2.597 -4.528 3.014 1.00 1.61 H new ATOM 0 HH22 ARG B 7 -4.028 -5.558 3.132 1.00 1.61 H new ATOM 104 N ARG B 8 1.443 -6.611 -1.955 1.00 0.68 N ATOM 105 CA ARG B 8 1.261 -5.254 -2.543 1.00 0.67 C ATOM 106 C ARG B 8 0.549 -5.371 -3.874 1.00 0.48 C ATOM 107 O ARG B 8 -0.340 -4.600 -4.179 1.00 0.50 O ATOM 108 CB ARG B 8 2.682 -4.726 -2.737 1.00 0.77 C ATOM 109 CG ARG B 8 2.760 -3.236 -2.392 1.00 0.73 C ATOM 110 CD ARG B 8 2.115 -2.955 -1.025 1.00 0.73 C ATOM 111 NE ARG B 8 2.552 -4.072 -0.136 1.00 0.85 N ATOM 112 CZ ARG B 8 1.890 -4.358 0.957 1.00 1.05 C ATOM 113 NH1 ARG B 8 0.834 -3.676 1.303 1.00 1.43 N ATOM 114 NH2 ARG B 8 2.294 -5.336 1.707 1.00 1.16 N ATOM 0 H ARG B 8 2.408 -6.859 -1.738 1.00 0.68 H new ATOM 0 HA ARG B 8 0.663 -4.594 -1.915 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.372 -5.287 -2.107 1.00 0.77 H new ATOM 0 HB3 ARG B 8 2.995 -4.882 -3.769 1.00 0.77 H new ATOM 0 HG2 ARG B 8 3.802 -2.915 -2.380 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.256 -2.653 -3.163 1.00 0.73 H new ATOM 0 HD2 ARG B 8 2.437 -1.991 -0.630 1.00 0.73 H new ATOM 0 HD3 ARG B 8 1.028 -2.920 -1.104 1.00 0.73 H new ATOM 0 HE ARG B 8 3.377 -4.619 -0.383 1.00 0.85 H new ATOM 0 HH11 ARG B 8 0.511 -2.905 0.719 1.00 1.43 H new ATOM 0 HH12 ARG B 8 0.331 -3.913 2.158 1.00 1.43 H new ATOM 0 HH21 ARG B 8 3.120 -5.874 1.443 1.00 1.16 H new ATOM 0 HH22 ARG B 8 1.786 -5.568 2.561 1.00 1.16 H new ATOM 128 N GLU B 9 0.894 -6.349 -4.655 1.00 0.38 N ATOM 129 CA GLU B 9 0.176 -6.519 -5.944 1.00 0.34 C ATOM 130 C GLU B 9 -1.295 -6.730 -5.615 1.00 0.31 C ATOM 131 O GLU B 9 -2.182 -6.344 -6.351 1.00 0.34 O ATOM 132 CB GLU B 9 0.788 -7.754 -6.610 1.00 0.40 C ATOM 133 CG GLU B 9 2.274 -7.504 -6.888 1.00 0.59 C ATOM 134 CD GLU B 9 2.589 -7.842 -8.346 1.00 1.24 C ATOM 135 OE1 GLU B 9 2.161 -7.096 -9.213 1.00 1.73 O ATOM 136 OE2 GLU B 9 3.251 -8.841 -8.573 1.00 1.88 O ATOM 0 H GLU B 9 1.630 -7.029 -4.463 1.00 0.38 H new ATOM 0 HA GLU B 9 0.262 -5.663 -6.613 1.00 0.34 H new ATOM 0 HB2 GLU B 9 0.670 -8.624 -5.964 1.00 0.40 H new ATOM 0 HB3 GLU B 9 0.265 -7.974 -7.541 1.00 0.40 H new ATOM 0 HG2 GLU B 9 2.522 -6.462 -6.684 1.00 0.59 H new ATOM 0 HG3 GLU B 9 2.886 -8.113 -6.223 1.00 0.59 H new ATOM 143 N ARG B 10 -1.544 -7.298 -4.469 1.00 0.31 N ATOM 144 CA ARG B 10 -2.938 -7.499 -4.015 1.00 0.38 C ATOM 145 C ARG B 10 -3.457 -6.186 -3.438 1.00 0.35 C ATOM 146 O ARG B 10 -4.643 -6.010 -3.237 1.00 0.40 O ATOM 147 CB ARG B 10 -2.849 -8.579 -2.932 1.00 0.46 C ATOM 148 CG ARG B 10 -3.603 -9.835 -3.382 1.00 0.73 C ATOM 149 CD ARG B 10 -2.706 -11.061 -3.197 1.00 0.67 C ATOM 150 NE ARG B 10 -3.205 -12.059 -4.187 1.00 1.55 N ATOM 151 CZ ARG B 10 -2.507 -13.132 -4.465 1.00 2.12 C ATOM 152 NH1 ARG B 10 -1.357 -13.352 -3.881 1.00 3.14 N ATOM 153 NH2 ARG B 10 -2.963 -13.993 -5.334 1.00 2.20 N ATOM 0 H ARG B 10 -0.829 -7.634 -3.823 1.00 0.31 H new ATOM 0 HA ARG B 10 -3.616 -7.799 -4.814 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -1.805 -8.823 -2.734 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -3.271 -8.206 -1.999 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -4.519 -9.950 -2.802 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -3.897 -9.741 -4.427 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -1.660 -10.815 -3.378 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -2.771 -11.448 -2.180 1.00 0.67 H new ATOM 0 HE ARG B 10 -4.099 -11.904 -4.652 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -0.995 -12.684 -3.201 1.00 3.14 H new ATOM 0 HH12 ARG B 10 -0.823 -14.191 -4.106 1.00 3.14 H new ATOM 0 HH21 ARG B 10 -3.859 -13.829 -5.793 1.00 2.20 H new ATOM 0 HH22 ARG B 10 -2.423 -14.830 -5.554 1.00 2.20 H new ATOM 167 N ARG B 11 -2.575 -5.251 -3.189 1.00 0.29 N ATOM 168 CA ARG B 11 -3.018 -3.948 -2.650 1.00 0.29 C ATOM 169 C ARG B 11 -3.110 -2.926 -3.773 1.00 0.24 C ATOM 170 O ARG B 11 -3.424 -1.780 -3.538 1.00 0.25 O ATOM 171 CB ARG B 11 -1.947 -3.520 -1.652 1.00 0.32 C ATOM 172 CG ARG B 11 -1.879 -4.508 -0.480 1.00 0.41 C ATOM 173 CD ARG B 11 -3.243 -4.581 0.216 1.00 0.55 C ATOM 174 NE ARG B 11 -3.527 -6.041 0.335 1.00 1.59 N ATOM 175 CZ ARG B 11 -4.688 -6.463 0.771 1.00 2.18 C ATOM 176 NH1 ARG B 11 -5.624 -5.615 1.113 1.00 1.76 N ATOM 177 NH2 ARG B 11 -4.914 -7.745 0.866 1.00 3.24 N ATOM 0 H ARG B 11 -1.570 -5.342 -3.338 1.00 0.29 H new ATOM 0 HA ARG B 11 -4.000 -4.022 -2.182 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.978 -3.469 -2.149 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -2.167 -2.520 -1.280 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -1.591 -5.495 -0.841 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -1.114 -4.193 0.230 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -3.215 -4.102 1.194 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -4.013 -4.074 -0.366 1.00 0.55 H new ATOM 0 HE ARG B 11 -2.810 -6.718 0.074 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -5.454 -4.612 1.042 1.00 1.76 H new ATOM 0 HH12 ARG B 11 -6.524 -5.957 1.451 1.00 1.76 H new ATOM 0 HH21 ARG B 11 -4.189 -8.412 0.602 1.00 3.24 H new ATOM 0 HH22 ARG B 11 -5.816 -8.080 1.205 1.00 3.24 H new ATOM 191 N ALA B 12 -2.860 -3.320 -4.998 1.00 0.24 N ATOM 192 CA ALA B 12 -2.971 -2.328 -6.111 1.00 0.28 C ATOM 193 C ALA B 12 -4.368 -1.715 -6.059 1.00 0.31 C ATOM 194 O ALA B 12 -4.582 -0.585 -6.451 1.00 0.33 O ATOM 195 CB ALA B 12 -2.769 -3.128 -7.398 1.00 0.34 C ATOM 0 H ALA B 12 -2.590 -4.265 -5.271 1.00 0.24 H new ATOM 0 HA ALA B 12 -2.242 -1.520 -6.046 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.838 -2.460 -8.256 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.786 -3.599 -7.383 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.538 -3.896 -7.473 1.00 0.34 H new ATOM 201 N GLU B 13 -5.310 -2.452 -5.533 1.00 0.34 N ATOM 202 CA GLU B 13 -6.685 -1.915 -5.400 1.00 0.41 C ATOM 203 C GLU B 13 -6.705 -0.940 -4.227 1.00 0.38 C ATOM 204 O GLU B 13 -7.400 0.054 -4.247 1.00 0.42 O ATOM 205 CB GLU B 13 -7.577 -3.127 -5.121 1.00 0.48 C ATOM 206 CG GLU B 13 -7.515 -4.093 -6.306 1.00 0.52 C ATOM 207 CD GLU B 13 -8.884 -4.746 -6.502 1.00 0.77 C ATOM 208 OE1 GLU B 13 -9.459 -5.176 -5.516 1.00 1.15 O ATOM 209 OE2 GLU B 13 -9.335 -4.804 -7.634 1.00 1.18 O ATOM 0 H GLU B 13 -5.181 -3.404 -5.191 1.00 0.34 H new ATOM 0 HA GLU B 13 -7.027 -1.384 -6.288 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -7.250 -3.630 -4.211 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.605 -2.804 -4.955 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -7.222 -3.559 -7.210 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.758 -4.857 -6.128 1.00 0.52 H new ATOM 216 N LYS B 14 -5.910 -1.200 -3.218 1.00 0.33 N ATOM 217 CA LYS B 14 -5.848 -0.265 -2.065 1.00 0.33 C ATOM 218 C LYS B 14 -4.985 0.921 -2.485 1.00 0.28 C ATOM 219 O LYS B 14 -5.250 2.064 -2.164 1.00 0.30 O ATOM 220 CB LYS B 14 -5.172 -1.062 -0.940 1.00 0.31 C ATOM 221 CG LYS B 14 -5.941 -2.361 -0.675 1.00 0.38 C ATOM 222 CD LYS B 14 -7.392 -2.042 -0.301 1.00 1.23 C ATOM 223 CE LYS B 14 -8.298 -2.299 -1.507 1.00 1.37 C ATOM 224 NZ LYS B 14 -9.664 -2.462 -0.936 1.00 1.83 N ATOM 0 H LYS B 14 -5.305 -2.018 -3.148 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.820 0.109 -1.744 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -4.142 -1.290 -1.214 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -5.134 -0.461 -0.031 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -5.916 -2.996 -1.561 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -5.463 -2.919 0.130 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -7.706 -2.659 0.541 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.477 -1.003 0.016 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -8.262 -1.468 -2.212 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -7.988 -3.192 -2.050 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -10.342 -2.642 -1.704 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -9.670 -3.264 -0.274 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -9.935 -1.594 -0.431 1.00 1.83 H new ATOM 238 N GLN B 15 -3.958 0.628 -3.229 1.00 0.25 N ATOM 239 CA GLN B 15 -3.038 1.676 -3.735 1.00 0.24 C ATOM 240 C GLN B 15 -3.752 2.524 -4.780 1.00 0.28 C ATOM 241 O GLN B 15 -3.760 3.731 -4.709 1.00 0.28 O ATOM 242 CB GLN B 15 -1.894 0.881 -4.375 1.00 0.24 C ATOM 243 CG GLN B 15 -0.646 0.991 -3.508 1.00 0.25 C ATOM 244 CD GLN B 15 0.229 -0.243 -3.734 1.00 0.30 C ATOM 245 OE1 GLN B 15 -0.195 -1.406 -3.323 1.00 0.35 O flip ATOM 246 NE2 GLN B 15 1.305 -0.148 -4.290 1.00 0.33 N flip ATOM 0 H GLN B 15 -3.713 -0.320 -3.514 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.689 2.357 -2.959 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.182 -0.165 -4.485 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.689 1.262 -5.375 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.092 1.896 -3.759 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -0.924 1.068 -2.457 1.00 0.25 H new ATOM 0 HE21 GLN B 15 1.635 0.762 -4.611 1.00 0.33 H new ATOM 0 HE22 GLN B 15 1.879 -0.979 -4.436 1.00 0.33 H new ATOM 255 N ALA B 16 -4.360 1.900 -5.744 1.00 0.35 N ATOM 256 CA ALA B 16 -5.082 2.681 -6.787 1.00 0.41 C ATOM 257 C ALA B 16 -6.268 3.403 -6.151 1.00 0.40 C ATOM 258 O ALA B 16 -6.679 4.453 -6.604 1.00 0.43 O ATOM 259 CB ALA B 16 -5.554 1.651 -7.813 1.00 0.48 C ATOM 0 H ALA B 16 -4.390 0.887 -5.858 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.454 3.440 -7.253 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.095 2.156 -8.613 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -4.691 1.131 -8.230 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.212 0.930 -7.328 1.00 0.48 H new ATOM 265 N GLN B 17 -6.805 2.866 -5.085 1.00 0.40 N ATOM 266 CA GLN B 17 -7.940 3.555 -4.413 1.00 0.42 C ATOM 267 C GLN B 17 -7.372 4.701 -3.598 1.00 0.37 C ATOM 268 O GLN B 17 -7.921 5.785 -3.542 1.00 0.40 O ATOM 269 CB GLN B 17 -8.574 2.505 -3.501 1.00 0.45 C ATOM 270 CG GLN B 17 -9.577 1.669 -4.296 1.00 0.53 C ATOM 271 CD GLN B 17 -9.994 0.450 -3.470 1.00 0.66 C ATOM 272 OE1 GLN B 17 -9.868 -0.744 -3.980 1.00 1.06 O flip ATOM 273 NE2 GLN B 17 -10.442 0.587 -2.348 1.00 1.33 N flip ATOM 0 H GLN B 17 -6.508 1.989 -4.657 1.00 0.40 H new ATOM 0 HA GLN B 17 -8.676 3.957 -5.109 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.802 1.861 -3.080 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.074 2.991 -2.664 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -10.452 2.270 -4.544 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.133 1.348 -5.238 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -10.541 1.520 -1.949 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -10.719 -0.231 -1.806 1.00 1.33 H new ATOM 282 N TRP B 18 -6.250 4.465 -2.991 1.00 0.32 N ATOM 283 CA TRP B 18 -5.589 5.527 -2.198 1.00 0.30 C ATOM 284 C TRP B 18 -4.963 6.538 -3.149 1.00 0.31 C ATOM 285 O TRP B 18 -5.112 7.734 -3.007 1.00 0.35 O ATOM 286 CB TRP B 18 -4.486 4.809 -1.426 1.00 0.25 C ATOM 287 CG TRP B 18 -3.654 5.831 -0.726 1.00 0.24 C ATOM 288 CD1 TRP B 18 -3.781 6.226 0.557 1.00 0.30 C ATOM 289 CD2 TRP B 18 -2.570 6.600 -1.282 1.00 0.24 C ATOM 290 NE1 TRP B 18 -2.835 7.210 0.810 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.061 7.464 -0.297 1.00 0.29 C ATOM 292 CE3 TRP B 18 -1.988 6.619 -2.544 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.000 8.324 -0.566 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -0.930 7.470 -2.821 1.00 0.36 C ATOM 295 CH2 TRP B 18 -0.435 8.322 -1.843 1.00 0.38 C ATOM 0 H TRP B 18 -5.758 3.572 -3.011 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.281 6.054 -1.540 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -4.919 4.115 -0.705 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -3.870 4.220 -2.106 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.498 5.842 1.268 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -2.728 7.685 1.706 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.364 5.964 -3.316 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -0.620 8.982 0.201 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -0.487 7.470 -3.806 1.00 0.36 H new ATOM 0 HH2 TRP B 18 0.388 8.984 -2.070 1.00 0.38 H new ATOM 306 N LYS B 19 -4.256 6.041 -4.119 1.00 0.30 N ATOM 307 CA LYS B 19 -3.587 6.928 -5.104 1.00 0.37 C ATOM 308 C LYS B 19 -4.643 7.745 -5.815 1.00 0.46 C ATOM 309 O LYS B 19 -4.434 8.894 -6.157 1.00 0.70 O ATOM 310 CB LYS B 19 -2.881 5.991 -6.086 1.00 0.40 C ATOM 311 CG LYS B 19 -1.605 5.426 -5.455 1.00 0.49 C ATOM 312 CD LYS B 19 -0.697 4.858 -6.551 1.00 0.96 C ATOM 313 CE LYS B 19 0.649 5.589 -6.532 1.00 1.30 C ATOM 314 NZ LYS B 19 1.675 4.528 -6.739 1.00 1.92 N ATOM 0 H LYS B 19 -4.111 5.043 -4.274 1.00 0.30 H new ATOM 0 HA LYS B 19 -2.880 7.617 -4.642 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -3.548 5.176 -6.366 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -2.635 6.530 -7.001 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.082 6.208 -4.905 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -1.857 4.646 -4.737 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -0.545 3.790 -6.394 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -1.171 4.973 -7.526 1.00 0.96 H new ATOM 0 HE2 LYS B 19 0.698 6.343 -7.318 1.00 1.30 H new ATOM 0 HE3 LYS B 19 0.803 6.106 -5.585 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 2.623 4.956 -6.737 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 1.610 3.828 -5.972 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 1.509 4.058 -7.652 1.00 1.92 H new ATOM 328 N ALA B 20 -5.786 7.163 -6.029 1.00 0.44 N ATOM 329 CA ALA B 20 -6.864 7.912 -6.707 1.00 0.52 C ATOM 330 C ALA B 20 -7.241 9.135 -5.870 1.00 0.56 C ATOM 331 O ALA B 20 -7.667 10.149 -6.388 1.00 0.74 O ATOM 332 CB ALA B 20 -8.039 6.949 -6.795 1.00 0.55 C ATOM 0 H ALA B 20 -6.016 6.205 -5.764 1.00 0.44 H new ATOM 0 HA ALA B 20 -6.563 8.266 -7.693 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -8.877 7.441 -7.289 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -7.746 6.069 -7.368 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -8.337 6.646 -5.791 1.00 0.55 H new ATOM 338 N ALA B 21 -7.087 9.039 -4.576 1.00 0.54 N ATOM 339 CA ALA B 21 -7.436 10.190 -3.699 1.00 0.66 C ATOM 340 C ALA B 21 -6.220 10.639 -2.896 1.00 0.73 C ATOM 341 O ALA B 21 -6.337 11.201 -1.826 1.00 0.99 O ATOM 342 CB ALA B 21 -8.538 9.673 -2.778 1.00 0.71 C ATOM 0 H ALA B 21 -6.735 8.214 -4.091 1.00 0.54 H new ATOM 0 HA ALA B 21 -7.765 11.057 -4.272 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -8.848 10.468 -2.100 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -9.391 9.352 -3.376 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.163 8.829 -2.200 1.00 0.71 H new ATOM 348 N ASN B 22 -5.061 10.417 -3.432 1.00 0.73 N ATOM 349 CA ASN B 22 -3.812 10.849 -2.735 1.00 0.88 C ATOM 350 C ASN B 22 -2.677 11.074 -3.742 1.00 1.08 C ATOM 351 O ASN B 22 -1.577 10.594 -3.548 1.00 0.00 O ATOM 352 CB ASN B 22 -3.444 9.725 -1.774 1.00 0.93 C ATOM 353 CG ASN B 22 -4.511 9.600 -0.690 1.00 0.94 C ATOM 354 OD1 ASN B 22 -4.794 10.545 0.019 1.00 1.13 O ATOM 355 ND2 ASN B 22 -5.116 8.462 -0.535 1.00 0.94 N ATOM 0 H ASN B 22 -4.916 9.952 -4.328 1.00 0.73 H new ATOM 0 HA ASN B 22 -3.968 11.790 -2.208 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -3.353 8.785 -2.318 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -2.473 9.926 -1.320 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -5.832 8.359 0.184 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -4.875 7.671 -1.132 1.00 0.94 H new ATOM 362 N PRO B 23 -2.968 11.829 -4.766 1.00 0.00 N ATOM 363 CA PRO B 23 -1.948 12.153 -5.778 1.00 0.00 C ATOM 364 C PRO B 23 -0.966 13.122 -5.131 1.00 0.00 C ATOM 365 O PRO B 23 0.200 13.166 -5.458 1.00 0.00 O ATOM 366 CB PRO B 23 -2.738 12.812 -6.903 1.00 0.00 C ATOM 367 CG PRO B 23 -3.965 13.346 -6.244 1.00 0.00 C ATOM 368 CD PRO B 23 -4.250 12.452 -5.063 1.00 0.00 C ATOM 0 HA PRO B 23 -1.380 11.302 -6.153 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -2.164 13.609 -7.375 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -2.989 12.094 -7.684 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -3.813 14.376 -5.921 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -4.806 13.350 -6.938 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -4.621 13.023 -4.212 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -5.009 11.707 -5.302 1.00 0.00 H new