USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 334 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.0515 X(o=-0.052,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -78:sc= 0.0124 USER MOD Single : A 19 MET CE :methyl -122:sc= 0 (180deg=-1.02) USER MOD Single : A 21 TYR OH : rot 180:sc= -5.25! USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HE2:sc= -8.14! C(o=-8.1!,f=-8.9!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -160:sc= -0.287 USER MOD Single : A 36 SER OG : rot -54:sc= 1.18 USER MOD Single : A 37 SER OG : rot -19:sc= -1.27! USER MOD Single : A 38 TYR OH : rot 159:sc= -0.665 USER MOD Single : A 45 SER OG : rot 180:sc= 0.0146 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.917 -3.666 8.618 1.00 6.11 N ATOM 2 CA GLY A 1 -12.504 -2.242 8.758 1.00 5.33 C ATOM 3 C GLY A 1 -11.012 -2.088 8.974 1.00 4.41 C ATOM 4 O GLY A 1 -10.581 -1.430 9.921 1.00 4.59 O ATOM 0 H1 GLY A 1 -13.946 -3.716 8.472 1.00 6.11 H new ATOM 0 H2 GLY A 1 -12.431 -4.090 7.802 1.00 6.11 H new ATOM 0 H3 GLY A 1 -12.664 -4.187 9.481 1.00 6.11 H new ATOM 0 HA2 GLY A 1 -12.797 -1.693 7.863 1.00 5.33 H new ATOM 0 HA3 GLY A 1 -13.037 -1.793 9.596 1.00 5.33 H new ATOM 10 N SER A 2 -10.222 -2.695 8.095 1.00 3.85 N ATOM 11 CA SER A 2 -8.769 -2.620 8.194 1.00 3.30 C ATOM 12 C SER A 2 -8.166 -2.037 6.921 1.00 2.51 C ATOM 13 O SER A 2 -7.385 -1.087 6.972 1.00 2.63 O ATOM 14 CB SER A 2 -8.182 -4.008 8.462 1.00 3.88 C ATOM 15 OG SER A 2 -6.769 -3.955 8.558 1.00 4.17 O ATOM 0 H SER A 2 -10.563 -3.244 7.306 1.00 3.85 H new ATOM 0 HA SER A 2 -8.520 -1.962 9.026 1.00 3.30 H new ATOM 0 HB2 SER A 2 -8.597 -4.410 9.386 1.00 3.88 H new ATOM 0 HB3 SER A 2 -8.470 -4.689 7.661 1.00 3.88 H new ATOM 0 HG SER A 2 -6.419 -4.854 8.731 1.00 4.17 H new ATOM 21 N GLY A 3 -8.534 -2.611 5.781 1.00 2.16 N ATOM 22 CA GLY A 3 -8.018 -2.134 4.511 1.00 1.53 C ATOM 23 C GLY A 3 -8.473 -2.987 3.343 1.00 1.13 C ATOM 24 O GLY A 3 -9.550 -3.580 3.383 1.00 1.21 O ATOM 0 H GLY A 3 -9.180 -3.398 5.713 1.00 2.16 H new ATOM 0 HA2 GLY A 3 -8.342 -1.105 4.354 1.00 1.53 H new ATOM 0 HA3 GLY A 3 -6.929 -2.123 4.546 1.00 1.53 H new ATOM 28 N GLU A 4 -7.654 -3.033 2.294 1.00 0.80 N ATOM 29 CA GLU A 4 -7.953 -3.822 1.097 1.00 0.65 C ATOM 30 C GLU A 4 -9.403 -3.647 0.643 1.00 0.59 C ATOM 31 O GLU A 4 -9.970 -4.520 -0.011 1.00 0.79 O ATOM 32 CB GLU A 4 -7.639 -5.304 1.331 1.00 0.70 C ATOM 33 CG GLU A 4 -8.438 -5.965 2.451 1.00 0.96 C ATOM 34 CD GLU A 4 -9.914 -6.101 2.130 1.00 1.57 C ATOM 35 OE1 GLU A 4 -10.241 -6.681 1.072 1.00 2.12 O ATOM 36 OE2 GLU A 4 -10.745 -5.633 2.937 1.00 2.17 O ATOM 0 H GLU A 4 -6.769 -2.528 2.248 1.00 0.80 H new ATOM 0 HA GLU A 4 -7.313 -3.449 0.297 1.00 0.65 H new ATOM 0 HB2 GLU A 4 -7.822 -5.849 0.405 1.00 0.70 H new ATOM 0 HB3 GLU A 4 -6.577 -5.404 1.555 1.00 0.70 H new ATOM 0 HG2 GLU A 4 -8.023 -6.953 2.650 1.00 0.96 H new ATOM 0 HG3 GLU A 4 -8.323 -5.381 3.364 1.00 0.96 H new ATOM 43 N VAL A 5 -9.985 -2.506 0.982 1.00 0.53 N ATOM 44 CA VAL A 5 -11.359 -2.193 0.620 1.00 0.58 C ATOM 45 C VAL A 5 -11.484 -1.711 -0.824 1.00 0.52 C ATOM 46 O VAL A 5 -12.592 -1.620 -1.355 1.00 0.74 O ATOM 47 CB VAL A 5 -11.898 -1.081 1.529 1.00 0.73 C ATOM 48 CG1 VAL A 5 -13.373 -0.832 1.252 1.00 0.86 C ATOM 49 CG2 VAL A 5 -11.669 -1.427 2.992 1.00 0.87 C ATOM 0 H VAL A 5 -9.518 -1.772 1.515 1.00 0.53 H new ATOM 0 HA VAL A 5 -11.930 -3.114 0.736 1.00 0.58 H new ATOM 0 HB VAL A 5 -11.353 -0.162 1.311 1.00 0.73 H new ATOM 0 HG11 VAL A 5 -13.737 -0.040 1.906 1.00 0.86 H new ATOM 0 HG12 VAL A 5 -13.502 -0.532 0.212 1.00 0.86 H new ATOM 0 HG13 VAL A 5 -13.938 -1.745 1.439 1.00 0.86 H new ATOM 0 HG21 VAL A 5 -12.058 -0.626 3.621 1.00 0.87 H new ATOM 0 HG22 VAL A 5 -12.183 -2.358 3.231 1.00 0.87 H new ATOM 0 HG23 VAL A 5 -10.601 -1.545 3.175 1.00 0.87 H new ATOM 59 N ASN A 6 -10.354 -1.407 -1.465 1.00 0.43 N ATOM 60 CA ASN A 6 -10.362 -0.892 -2.844 1.00 0.46 C ATOM 61 C ASN A 6 -11.458 0.151 -3.000 1.00 0.53 C ATOM 62 O ASN A 6 -12.553 -0.134 -3.487 1.00 0.70 O ATOM 63 CB ASN A 6 -10.561 -2.034 -3.839 1.00 0.56 C ATOM 64 CG ASN A 6 -10.183 -1.641 -5.253 1.00 1.18 C ATOM 65 OD1 ASN A 6 -11.014 -1.157 -6.021 1.00 1.86 O ATOM 66 ND2 ASN A 6 -8.918 -1.848 -5.606 1.00 1.62 N ATOM 0 H ASN A 6 -9.424 -1.506 -1.058 1.00 0.43 H new ATOM 0 HA ASN A 6 -9.400 -0.424 -3.052 1.00 0.46 H new ATOM 0 HB2 ASN A 6 -9.961 -2.890 -3.530 1.00 0.56 H new ATOM 0 HB3 ASN A 6 -11.603 -2.352 -3.820 1.00 0.56 H new ATOM 0 HD21 ASN A 6 -8.604 -1.603 -6.545 1.00 1.62 H new ATOM 0 HD22 ASN A 6 -8.262 -2.252 -4.938 1.00 1.62 H new ATOM 73 N LYS A 7 -11.135 1.357 -2.574 1.00 0.64 N ATOM 74 CA LYS A 7 -12.060 2.461 -2.591 1.00 0.77 C ATOM 75 C LYS A 7 -11.284 3.778 -2.749 1.00 0.88 C ATOM 76 O LYS A 7 -10.392 3.875 -3.592 1.00 1.15 O ATOM 77 CB LYS A 7 -12.857 2.417 -1.281 1.00 0.88 C ATOM 78 CG LYS A 7 -11.974 2.549 -0.041 1.00 0.96 C ATOM 79 CD LYS A 7 -12.798 2.504 1.236 1.00 1.17 C ATOM 80 CE LYS A 7 -11.911 2.532 2.470 1.00 1.86 C ATOM 81 NZ LYS A 7 -12.709 2.531 3.727 1.00 2.42 N ATOM 0 H LYS A 7 -10.214 1.594 -2.204 1.00 0.64 H new ATOM 0 HA LYS A 7 -12.751 2.393 -3.431 1.00 0.77 H new ATOM 0 HB2 LYS A 7 -13.594 3.220 -1.283 1.00 0.88 H new ATOM 0 HB3 LYS A 7 -13.409 1.479 -1.229 1.00 0.88 H new ATOM 0 HG2 LYS A 7 -11.238 1.745 -0.029 1.00 0.96 H new ATOM 0 HG3 LYS A 7 -11.420 3.487 -0.085 1.00 0.96 H new ATOM 0 HD2 LYS A 7 -13.483 3.352 1.259 1.00 1.17 H new ATOM 0 HD3 LYS A 7 -13.408 1.601 1.245 1.00 1.17 H new ATOM 0 HE2 LYS A 7 -11.248 1.667 2.460 1.00 1.86 H new ATOM 0 HE3 LYS A 7 -11.278 3.419 2.442 1.00 1.86 H new ATOM 0 HZ1 LYS A 7 -12.068 2.550 4.545 1.00 2.42 H new ATOM 0 HZ2 LYS A 7 -13.324 3.370 3.749 1.00 2.42 H new ATOM 0 HZ3 LYS A 7 -13.294 1.672 3.766 1.00 2.42 H new ATOM 95 N ILE A 8 -11.620 4.785 -1.947 1.00 0.98 N ATOM 96 CA ILE A 8 -10.949 6.068 -1.993 1.00 1.16 C ATOM 97 C ILE A 8 -9.868 6.140 -0.934 1.00 1.11 C ATOM 98 O ILE A 8 -10.151 6.112 0.263 1.00 1.41 O ATOM 99 CB ILE A 8 -11.972 7.171 -1.757 1.00 1.56 C ATOM 100 CG1 ILE A 8 -11.390 8.557 -2.058 1.00 1.73 C ATOM 101 CG2 ILE A 8 -12.520 7.096 -0.335 1.00 1.88 C ATOM 102 CD1 ILE A 8 -10.330 9.009 -1.075 1.00 2.03 C ATOM 0 H ILE A 8 -12.364 4.729 -1.251 1.00 0.98 H new ATOM 0 HA ILE A 8 -10.484 6.194 -2.971 1.00 1.16 H new ATOM 0 HB ILE A 8 -12.799 7.015 -2.450 1.00 1.56 H new ATOM 0 HG12 ILE A 8 -10.961 8.550 -3.060 1.00 1.73 H new ATOM 0 HG13 ILE A 8 -12.200 9.286 -2.063 1.00 1.73 H new ATOM 0 HG21 ILE A 8 -13.250 7.892 -0.184 1.00 1.88 H new ATOM 0 HG22 ILE A 8 -13.000 6.129 -0.180 1.00 1.88 H new ATOM 0 HG23 ILE A 8 -11.703 7.213 0.377 1.00 1.88 H new ATOM 0 HD11 ILE A 8 -9.969 9.998 -1.358 1.00 2.03 H new ATOM 0 HD12 ILE A 8 -10.757 9.051 -0.073 1.00 2.03 H new ATOM 0 HD13 ILE A 8 -9.499 8.303 -1.086 1.00 2.03 H new ATOM 114 N ILE A 9 -8.627 6.208 -1.359 1.00 0.99 N ATOM 115 CA ILE A 9 -7.558 6.258 -0.409 1.00 1.10 C ATOM 116 C ILE A 9 -6.332 7.017 -0.951 1.00 0.82 C ATOM 117 O ILE A 9 -6.244 7.312 -2.143 1.00 0.92 O ATOM 118 CB ILE A 9 -7.282 4.805 -0.001 1.00 1.62 C ATOM 119 CG1 ILE A 9 -7.298 4.656 1.528 1.00 2.87 C ATOM 120 CG2 ILE A 9 -6.005 4.256 -0.623 1.00 1.24 C ATOM 121 CD1 ILE A 9 -6.047 5.145 2.224 1.00 3.89 C ATOM 0 H ILE A 9 -8.344 6.229 -2.339 1.00 0.99 H new ATOM 0 HA ILE A 9 -7.828 6.835 0.475 1.00 1.10 H new ATOM 0 HB ILE A 9 -8.091 4.194 -0.401 1.00 1.62 H new ATOM 0 HG12 ILE A 9 -8.154 5.202 1.924 1.00 2.87 H new ATOM 0 HG13 ILE A 9 -7.448 3.605 1.775 1.00 2.87 H new ATOM 0 HG21 ILE A 9 -5.858 3.225 -0.301 1.00 1.24 H new ATOM 0 HG22 ILE A 9 -6.086 4.289 -1.709 1.00 1.24 H new ATOM 0 HG23 ILE A 9 -5.156 4.860 -0.304 1.00 1.24 H new ATOM 0 HD11 ILE A 9 -6.149 5.000 3.300 1.00 3.89 H new ATOM 0 HD12 ILE A 9 -5.186 4.583 1.862 1.00 3.89 H new ATOM 0 HD13 ILE A 9 -5.904 6.205 2.013 1.00 3.89 H new ATOM 133 N GLY A 10 -5.401 7.324 -0.055 1.00 0.79 N ATOM 134 CA GLY A 10 -4.209 8.073 -0.409 1.00 0.75 C ATOM 135 C GLY A 10 -2.976 7.199 -0.503 1.00 0.69 C ATOM 136 O GLY A 10 -3.005 6.036 -0.107 1.00 1.14 O ATOM 0 H GLY A 10 -5.453 7.061 0.929 1.00 0.79 H new ATOM 0 HA2 GLY A 10 -4.369 8.572 -1.365 1.00 0.75 H new ATOM 0 HA3 GLY A 10 -4.041 8.853 0.334 1.00 0.75 H new ATOM 140 N SER A 11 -1.903 7.760 -1.055 1.00 0.62 N ATOM 141 CA SER A 11 -0.654 7.031 -1.229 1.00 0.74 C ATOM 142 C SER A 11 0.546 7.973 -1.262 1.00 0.64 C ATOM 143 O SER A 11 0.793 8.645 -2.263 1.00 0.66 O ATOM 144 CB SER A 11 -0.727 6.212 -2.520 1.00 1.05 C ATOM 145 OG SER A 11 -1.530 6.863 -3.490 1.00 1.69 O ATOM 0 H SER A 11 -1.876 8.723 -1.391 1.00 0.62 H new ATOM 0 HA SER A 11 -0.518 6.365 -0.377 1.00 0.74 H new ATOM 0 HB2 SER A 11 0.277 6.061 -2.916 1.00 1.05 H new ATOM 0 HB3 SER A 11 -1.137 5.225 -2.306 1.00 1.05 H new ATOM 0 HG SER A 11 -1.560 6.322 -4.306 1.00 1.69 H new ATOM 151 N ARG A 12 1.291 8.017 -0.158 1.00 0.58 N ATOM 152 CA ARG A 12 2.486 8.857 -0.078 1.00 0.52 C ATOM 153 C ARG A 12 3.438 8.351 1.004 1.00 0.46 C ATOM 154 O ARG A 12 3.220 8.618 2.182 1.00 0.56 O ATOM 155 CB ARG A 12 2.088 10.308 0.210 1.00 0.67 C ATOM 156 CG ARG A 12 3.193 11.321 -0.053 1.00 1.37 C ATOM 157 CD ARG A 12 4.349 11.166 0.922 1.00 1.84 C ATOM 158 NE ARG A 12 5.269 12.300 0.858 1.00 2.36 N ATOM 159 CZ ARG A 12 6.259 12.494 1.723 1.00 2.91 C ATOM 160 NH1 ARG A 12 6.451 11.636 2.716 1.00 3.13 N ATOM 161 NH2 ARG A 12 7.054 13.548 1.598 1.00 3.70 N ATOM 0 H ARG A 12 1.090 7.485 0.689 1.00 0.58 H new ATOM 0 HA ARG A 12 3.002 8.810 -1.037 1.00 0.52 H new ATOM 0 HB2 ARG A 12 1.223 10.564 -0.401 1.00 0.67 H new ATOM 0 HB3 ARG A 12 1.777 10.388 1.252 1.00 0.67 H new ATOM 0 HG2 ARG A 12 3.560 11.202 -1.073 1.00 1.37 H new ATOM 0 HG3 ARG A 12 2.787 12.329 0.023 1.00 1.37 H new ATOM 0 HD2 ARG A 12 3.959 11.071 1.936 1.00 1.84 H new ATOM 0 HD3 ARG A 12 4.890 10.246 0.701 1.00 1.84 H new ATOM 0 HE ARG A 12 5.144 12.980 0.108 1.00 2.36 H new ATOM 0 HH11 ARG A 12 5.839 10.827 2.816 1.00 3.13 H new ATOM 0 HH12 ARG A 12 7.211 11.786 3.379 1.00 3.13 H new ATOM 0 HH21 ARG A 12 6.906 14.211 0.837 1.00 3.70 H new ATOM 0 HH22 ARG A 12 7.813 13.696 2.263 1.00 3.70 H new ATOM 175 N THR A 13 4.510 7.657 0.635 1.00 0.36 N ATOM 176 CA THR A 13 5.436 7.171 1.661 1.00 0.36 C ATOM 177 C THR A 13 6.796 7.875 1.644 1.00 0.36 C ATOM 178 O THR A 13 7.016 8.807 2.417 1.00 0.48 O ATOM 179 CB THR A 13 5.634 5.647 1.618 1.00 0.31 C ATOM 180 OG1 THR A 13 4.539 5.017 0.946 1.00 0.33 O ATOM 181 CG2 THR A 13 5.753 5.091 3.029 1.00 0.41 C ATOM 0 H THR A 13 4.757 7.423 -0.327 1.00 0.36 H new ATOM 0 HA THR A 13 4.947 7.425 2.601 1.00 0.36 H new ATOM 0 HB THR A 13 6.553 5.438 1.071 1.00 0.31 H new ATOM 0 HG1 THR A 13 3.772 4.960 1.553 1.00 0.33 H new ATOM 0 HG21 THR A 13 5.893 4.011 2.984 1.00 0.41 H new ATOM 0 HG22 THR A 13 6.608 5.547 3.529 1.00 0.41 H new ATOM 0 HG23 THR A 13 4.844 5.316 3.587 1.00 0.41 H new ATOM 189 N ALA A 14 7.708 7.444 0.776 1.00 0.28 N ATOM 190 CA ALA A 14 9.040 8.051 0.727 1.00 0.34 C ATOM 191 C ALA A 14 9.637 8.017 -0.675 1.00 0.33 C ATOM 192 O ALA A 14 9.994 9.056 -1.230 1.00 0.40 O ATOM 193 CB ALA A 14 9.967 7.354 1.710 1.00 0.45 C ATOM 0 H ALA A 14 7.556 6.690 0.106 1.00 0.28 H new ATOM 0 HA ALA A 14 8.932 9.099 1.008 1.00 0.34 H new ATOM 0 HB1 ALA A 14 10.955 7.812 1.666 1.00 0.45 H new ATOM 0 HB2 ALA A 14 9.566 7.451 2.719 1.00 0.45 H new ATOM 0 HB3 ALA A 14 10.045 6.298 1.450 1.00 0.45 H new ATOM 199 N GLY A 15 9.743 6.822 -1.246 1.00 0.36 N ATOM 200 CA GLY A 15 10.300 6.692 -2.580 1.00 0.48 C ATOM 201 C GLY A 15 11.530 5.808 -2.609 1.00 0.60 C ATOM 202 O GLY A 15 11.704 5.006 -3.525 1.00 0.72 O ATOM 0 H GLY A 15 9.455 5.945 -0.812 1.00 0.36 H new ATOM 0 HA2 GLY A 15 9.544 6.280 -3.248 1.00 0.48 H new ATOM 0 HA3 GLY A 15 10.557 7.680 -2.961 1.00 0.48 H new ATOM 206 N GLU A 16 12.384 5.957 -1.602 1.00 0.65 N ATOM 207 CA GLU A 16 13.600 5.161 -1.512 1.00 0.80 C ATOM 208 C GLU A 16 13.257 3.675 -1.453 1.00 0.78 C ATOM 209 O GLU A 16 14.063 2.823 -1.829 1.00 0.91 O ATOM 210 CB GLU A 16 14.402 5.564 -0.274 1.00 0.92 C ATOM 211 CG GLU A 16 15.614 4.682 -0.022 1.00 1.48 C ATOM 212 CD GLU A 16 16.391 5.097 1.213 1.00 2.12 C ATOM 213 OE1 GLU A 16 16.053 4.619 2.316 1.00 2.82 O ATOM 214 OE2 GLU A 16 17.337 5.902 1.077 1.00 2.52 O ATOM 0 H GLU A 16 12.256 6.621 -0.838 1.00 0.65 H new ATOM 0 HA GLU A 16 14.204 5.346 -2.400 1.00 0.80 H new ATOM 0 HB2 GLU A 16 14.731 6.597 -0.385 1.00 0.92 H new ATOM 0 HB3 GLU A 16 13.750 5.529 0.599 1.00 0.92 H new ATOM 0 HG2 GLU A 16 15.289 3.647 0.088 1.00 1.48 H new ATOM 0 HG3 GLU A 16 16.272 4.719 -0.890 1.00 1.48 H new ATOM 221 N GLY A 17 12.054 3.376 -0.978 1.00 0.71 N ATOM 222 CA GLY A 17 11.603 2.006 -0.881 1.00 0.76 C ATOM 223 C GLY A 17 10.104 1.902 -1.054 1.00 0.67 C ATOM 224 O GLY A 17 9.614 1.054 -1.795 1.00 0.80 O ATOM 0 H GLY A 17 11.378 4.069 -0.656 1.00 0.71 H new ATOM 0 HA2 GLY A 17 12.101 1.403 -1.641 1.00 0.76 H new ATOM 0 HA3 GLY A 17 11.888 1.596 0.088 1.00 0.76 H new ATOM 228 N ALA A 18 9.372 2.780 -0.372 1.00 0.51 N ATOM 229 CA ALA A 18 7.923 2.798 -0.458 1.00 0.43 C ATOM 230 C ALA A 18 7.441 4.216 -0.714 1.00 0.30 C ATOM 231 O ALA A 18 8.114 5.169 -0.332 1.00 0.26 O ATOM 232 CB ALA A 18 7.281 2.192 0.789 1.00 0.47 C ATOM 0 H ALA A 18 9.765 3.489 0.247 1.00 0.51 H new ATOM 0 HA ALA A 18 7.613 2.175 -1.297 1.00 0.43 H new ATOM 0 HB1 ALA A 18 6.196 2.222 0.691 1.00 0.47 H new ATOM 0 HB2 ALA A 18 7.607 1.158 0.900 1.00 0.47 H new ATOM 0 HB3 ALA A 18 7.581 2.763 1.667 1.00 0.47 H new ATOM 238 N MET A 19 6.284 4.372 -1.356 1.00 0.31 N ATOM 239 CA MET A 19 5.792 5.711 -1.662 1.00 0.28 C ATOM 240 C MET A 19 4.299 5.767 -2.019 1.00 0.30 C ATOM 241 O MET A 19 3.883 6.611 -2.813 1.00 0.46 O ATOM 242 CB MET A 19 6.610 6.310 -2.802 1.00 0.39 C ATOM 243 CG MET A 19 6.938 7.773 -2.593 1.00 0.45 C ATOM 244 SD MET A 19 7.961 8.457 -3.911 1.00 1.37 S ATOM 245 CE MET A 19 8.060 10.172 -3.405 1.00 1.98 C ATOM 0 H MET A 19 5.684 3.608 -1.667 1.00 0.31 H new ATOM 0 HA MET A 19 5.909 6.292 -0.747 1.00 0.28 H new ATOM 0 HB2 MET A 19 7.538 5.748 -2.910 1.00 0.39 H new ATOM 0 HB3 MET A 19 6.058 6.197 -3.735 1.00 0.39 H new ATOM 0 HG2 MET A 19 6.011 8.342 -2.527 1.00 0.45 H new ATOM 0 HG3 MET A 19 7.454 7.892 -1.640 1.00 0.45 H new ATOM 0 HE1 MET A 19 7.673 10.809 -4.200 1.00 1.98 H new ATOM 0 HE2 MET A 19 7.468 10.319 -2.501 1.00 1.98 H new ATOM 0 HE3 MET A 19 9.099 10.433 -3.205 1.00 1.98 H new ATOM 255 N GLU A 20 3.499 4.884 -1.440 1.00 0.25 N ATOM 256 CA GLU A 20 2.056 4.890 -1.674 1.00 0.28 C ATOM 257 C GLU A 20 1.361 4.344 -0.436 1.00 0.45 C ATOM 258 O GLU A 20 1.995 4.343 0.617 1.00 1.02 O ATOM 259 CB GLU A 20 1.697 4.155 -2.956 1.00 0.34 C ATOM 260 CG GLU A 20 2.345 4.762 -4.195 1.00 0.71 C ATOM 261 CD GLU A 20 1.764 4.215 -5.484 1.00 0.94 C ATOM 262 OE1 GLU A 20 2.280 3.192 -5.981 1.00 1.28 O ATOM 263 OE2 GLU A 20 0.791 4.808 -5.996 1.00 1.26 O ATOM 0 H GLU A 20 3.821 4.154 -0.805 1.00 0.25 H new ATOM 0 HA GLU A 20 1.702 5.909 -1.832 1.00 0.28 H new ATOM 0 HB2 GLU A 20 2.002 3.112 -2.868 1.00 0.34 H new ATOM 0 HB3 GLU A 20 0.614 4.161 -3.080 1.00 0.34 H new ATOM 0 HG2 GLU A 20 2.218 5.844 -4.174 1.00 0.71 H new ATOM 0 HG3 GLU A 20 3.417 4.567 -4.172 1.00 0.71 H new ATOM 270 N TYR A 21 0.096 3.870 -0.479 1.00 0.35 N ATOM 271 CA TYR A 21 -0.474 3.467 0.805 1.00 0.51 C ATOM 272 C TYR A 21 -1.550 2.432 0.909 1.00 0.48 C ATOM 273 O TYR A 21 -1.322 1.377 1.442 1.00 1.11 O ATOM 274 CB TYR A 21 -0.874 4.708 1.547 1.00 1.27 C ATOM 275 CG TYR A 21 -1.951 4.625 2.626 1.00 2.00 C ATOM 276 CD1 TYR A 21 -2.104 3.428 3.300 1.00 2.44 C ATOM 277 CD2 TYR A 21 -2.827 5.677 2.940 1.00 2.50 C ATOM 278 CE1 TYR A 21 -3.071 3.259 4.256 1.00 3.40 C ATOM 279 CE2 TYR A 21 -3.810 5.509 3.899 1.00 3.42 C ATOM 280 CZ TYR A 21 -3.893 4.646 4.616 1.00 3.92 C ATOM 281 OH TYR A 21 -4.905 4.125 5.508 1.00 4.88 O ATOM 0 H TYR A 21 -0.493 3.766 -1.305 1.00 0.35 H new ATOM 0 HA TYR A 21 0.349 2.899 1.239 1.00 0.51 H new ATOM 0 HB2 TYR A 21 0.024 5.114 2.013 1.00 1.27 H new ATOM 0 HB3 TYR A 21 -1.207 5.437 0.808 1.00 1.27 H new ATOM 0 HD1 TYR A 21 -1.445 2.605 3.067 1.00 2.44 H new ATOM 0 HD2 TYR A 21 -2.733 6.624 2.429 1.00 2.50 H new ATOM 0 HE1 TYR A 21 -3.276 2.310 4.729 1.00 3.40 H new ATOM 0 HE2 TYR A 21 -4.567 6.277 3.965 1.00 3.42 H new ATOM 0 HH TYR A 21 -5.482 4.857 5.811 1.00 4.88 H new ATOM 291 N LEU A 22 -2.751 2.825 0.640 1.00 1.06 N ATOM 292 CA LEU A 22 -3.871 1.925 0.862 1.00 1.46 C ATOM 293 C LEU A 22 -4.601 1.487 -0.376 1.00 1.30 C ATOM 294 O LEU A 22 -4.447 2.042 -1.464 1.00 2.11 O ATOM 295 CB LEU A 22 -4.861 2.515 1.863 1.00 2.80 C ATOM 296 CG LEU A 22 -5.354 1.543 2.948 1.00 3.74 C ATOM 297 CD1 LEU A 22 -4.184 0.828 3.607 1.00 4.52 C ATOM 298 CD2 LEU A 22 -6.181 2.277 3.992 1.00 4.63 C ATOM 0 H LEU A 22 -2.996 3.744 0.272 1.00 1.06 H new ATOM 0 HA LEU A 22 -3.411 1.024 1.267 1.00 1.46 H new ATOM 0 HB2 LEU A 22 -4.394 3.371 2.350 1.00 2.80 H new ATOM 0 HB3 LEU A 22 -5.725 2.892 1.316 1.00 2.80 H new ATOM 0 HG LEU A 22 -5.986 0.796 2.468 1.00 3.74 H new ATOM 0 HD11 LEU A 22 -4.558 0.146 4.371 1.00 4.52 H new ATOM 0 HD12 LEU A 22 -3.632 0.264 2.855 1.00 4.52 H new ATOM 0 HD13 LEU A 22 -3.522 1.561 4.068 1.00 4.52 H new ATOM 0 HD21 LEU A 22 -6.520 1.571 4.750 1.00 4.63 H new ATOM 0 HD22 LEU A 22 -5.572 3.049 4.462 1.00 4.63 H new ATOM 0 HD23 LEU A 22 -7.045 2.738 3.513 1.00 4.63 H new ATOM 310 N ILE A 23 -5.412 0.463 -0.138 1.00 0.75 N ATOM 311 CA ILE A 23 -6.243 -0.195 -1.119 1.00 0.94 C ATOM 312 C ILE A 23 -5.729 -0.027 -2.546 1.00 1.15 C ATOM 313 O ILE A 23 -4.520 0.062 -2.762 1.00 2.18 O ATOM 314 CB ILE A 23 -7.720 0.232 -0.938 1.00 1.29 C ATOM 315 CG1 ILE A 23 -7.949 1.732 -1.092 1.00 2.04 C ATOM 316 CG2 ILE A 23 -8.171 -0.160 0.453 1.00 1.69 C ATOM 317 CD1 ILE A 23 -7.542 2.311 -2.430 1.00 2.72 C ATOM 0 H ILE A 23 -5.507 0.055 0.792 1.00 0.75 H new ATOM 0 HA ILE A 23 -6.190 -1.269 -0.942 1.00 0.94 H new ATOM 0 HB ILE A 23 -8.286 -0.270 -1.722 1.00 1.29 H new ATOM 0 HG12 ILE A 23 -9.007 1.941 -0.930 1.00 2.04 H new ATOM 0 HG13 ILE A 23 -7.398 2.250 -0.307 1.00 2.04 H new ATOM 0 HG21 ILE A 23 -9.211 0.135 0.595 1.00 1.69 H new ATOM 0 HG22 ILE A 23 -8.080 -1.239 0.574 1.00 1.69 H new ATOM 0 HG23 ILE A 23 -7.547 0.342 1.193 1.00 1.69 H new ATOM 0 HD11 ILE A 23 -7.744 3.382 -2.440 1.00 2.72 H new ATOM 0 HD12 ILE A 23 -6.477 2.141 -2.591 1.00 2.72 H new ATOM 0 HD13 ILE A 23 -8.111 1.827 -3.224 1.00 2.72 H new ATOM 329 N GLU A 24 -6.613 -0.028 -3.525 1.00 0.78 N ATOM 330 CA GLU A 24 -6.173 0.100 -4.893 1.00 0.89 C ATOM 331 C GLU A 24 -5.298 -1.107 -5.252 1.00 0.77 C ATOM 332 O GLU A 24 -4.567 -1.085 -6.241 1.00 1.18 O ATOM 333 CB GLU A 24 -5.395 1.414 -5.065 1.00 1.07 C ATOM 334 CG GLU A 24 -5.565 2.050 -6.438 1.00 1.46 C ATOM 335 CD GLU A 24 -5.007 1.192 -7.555 1.00 1.98 C ATOM 336 OE1 GLU A 24 -5.731 0.292 -8.031 1.00 2.41 O ATOM 337 OE2 GLU A 24 -3.846 1.418 -7.955 1.00 2.60 O ATOM 0 H GLU A 24 -7.621 -0.115 -3.399 1.00 0.78 H new ATOM 0 HA GLU A 24 -7.032 0.123 -5.563 1.00 0.89 H new ATOM 0 HB2 GLU A 24 -5.722 2.122 -4.303 1.00 1.07 H new ATOM 0 HB3 GLU A 24 -4.336 1.224 -4.891 1.00 1.07 H new ATOM 0 HG2 GLU A 24 -6.624 2.232 -6.620 1.00 1.46 H new ATOM 0 HG3 GLU A 24 -5.068 3.020 -6.448 1.00 1.46 H new ATOM 344 N TRP A 25 -5.383 -2.168 -4.431 1.00 0.67 N ATOM 345 CA TRP A 25 -4.607 -3.378 -4.658 1.00 0.63 C ATOM 346 C TRP A 25 -5.315 -4.613 -4.085 1.00 0.79 C ATOM 347 O TRP A 25 -4.674 -5.575 -3.660 1.00 1.71 O ATOM 348 CB TRP A 25 -3.207 -3.231 -4.061 1.00 0.56 C ATOM 349 CG TRP A 25 -3.167 -2.685 -2.658 1.00 0.49 C ATOM 350 CD1 TRP A 25 -4.015 -2.972 -1.619 1.00 0.57 C ATOM 351 CD2 TRP A 25 -2.198 -1.770 -2.135 1.00 0.39 C ATOM 352 NE1 TRP A 25 -3.614 -2.286 -0.489 1.00 0.52 N ATOM 353 CE2 TRP A 25 -2.510 -1.562 -0.788 1.00 0.40 C ATOM 354 CE3 TRP A 25 -1.094 -1.109 -2.671 1.00 0.37 C ATOM 355 CZ2 TRP A 25 -1.770 -0.743 0.026 1.00 0.35 C ATOM 356 CZ3 TRP A 25 -0.349 -0.274 -1.845 1.00 0.36 C ATOM 357 CH2 TRP A 25 -0.682 -0.103 -0.514 1.00 0.34 C ATOM 0 H TRP A 25 -5.984 -2.202 -3.607 1.00 0.67 H new ATOM 0 HA TRP A 25 -4.515 -3.522 -5.735 1.00 0.63 H new ATOM 0 HB2 TRP A 25 -2.721 -4.207 -4.069 1.00 0.56 H new ATOM 0 HB3 TRP A 25 -2.620 -2.577 -4.706 1.00 0.56 H new ATOM 0 HD1 TRP A 25 -4.867 -3.634 -1.676 1.00 0.57 H new ATOM 0 HE1 TRP A 25 -4.074 -2.319 0.421 1.00 0.52 H new ATOM 0 HE3 TRP A 25 -0.822 -1.243 -3.708 1.00 0.37 H new ATOM 0 HZ2 TRP A 25 -2.036 -0.605 1.064 1.00 0.35 H new ATOM 0 HZ3 TRP A 25 0.504 0.250 -2.250 1.00 0.36 H new ATOM 0 HH2 TRP A 25 -0.079 0.542 0.108 1.00 0.34 H new ATOM 368 N LYS A 26 -6.645 -4.549 -4.098 1.00 0.63 N ATOM 369 CA LYS A 26 -7.543 -5.621 -3.650 1.00 0.69 C ATOM 370 C LYS A 26 -6.893 -6.698 -2.776 1.00 0.56 C ATOM 371 O LYS A 26 -6.649 -7.814 -3.236 1.00 0.66 O ATOM 372 CB LYS A 26 -8.194 -6.281 -4.867 1.00 0.94 C ATOM 373 CG LYS A 26 -7.194 -6.825 -5.874 1.00 1.45 C ATOM 374 CD LYS A 26 -7.889 -7.379 -7.106 1.00 1.90 C ATOM 375 CE LYS A 26 -8.847 -8.503 -6.749 1.00 2.71 C ATOM 376 NZ LYS A 26 -9.497 -9.083 -7.957 1.00 3.35 N ATOM 0 H LYS A 26 -7.147 -3.725 -4.430 1.00 0.63 H new ATOM 0 HA LYS A 26 -8.279 -5.133 -3.011 1.00 0.69 H new ATOM 0 HB2 LYS A 26 -8.835 -7.095 -4.528 1.00 0.94 H new ATOM 0 HB3 LYS A 26 -8.837 -5.554 -5.363 1.00 0.94 H new ATOM 0 HG2 LYS A 26 -6.506 -6.033 -6.169 1.00 1.45 H new ATOM 0 HG3 LYS A 26 -6.597 -7.609 -5.408 1.00 1.45 H new ATOM 0 HD2 LYS A 26 -8.435 -6.580 -7.607 1.00 1.90 H new ATOM 0 HD3 LYS A 26 -7.143 -7.746 -7.811 1.00 1.90 H new ATOM 0 HE2 LYS A 26 -8.306 -9.286 -6.217 1.00 2.71 H new ATOM 0 HE3 LYS A 26 -9.612 -8.126 -6.071 1.00 2.71 H new ATOM 0 HZ1 LYS A 26 -10.143 -9.846 -7.671 1.00 3.35 H new ATOM 0 HZ2 LYS A 26 -10.034 -8.342 -8.452 1.00 3.35 H new ATOM 0 HZ3 LYS A 26 -8.769 -9.466 -8.593 1.00 3.35 H new ATOM 390 N ASP A 27 -6.618 -6.360 -1.518 1.00 0.49 N ATOM 391 CA ASP A 27 -6.056 -7.320 -0.562 1.00 0.55 C ATOM 392 C ASP A 27 -5.012 -8.249 -1.172 1.00 0.45 C ATOM 393 O ASP A 27 -5.242 -9.452 -1.292 1.00 0.68 O ATOM 394 CB ASP A 27 -7.172 -8.182 0.048 1.00 0.88 C ATOM 395 CG ASP A 27 -8.277 -8.497 -0.943 1.00 1.34 C ATOM 396 OD1 ASP A 27 -9.212 -7.679 -1.071 1.00 2.14 O ATOM 397 OD2 ASP A 27 -8.207 -9.562 -1.592 1.00 1.61 O ATOM 0 H ASP A 27 -6.774 -5.428 -1.134 1.00 0.49 H new ATOM 0 HA ASP A 27 -5.561 -6.719 0.201 1.00 0.55 H new ATOM 0 HB2 ASP A 27 -6.745 -9.114 0.418 1.00 0.88 H new ATOM 0 HB3 ASP A 27 -7.597 -7.664 0.907 1.00 0.88 H new ATOM 402 N GLY A 28 -3.868 -7.709 -1.558 1.00 0.49 N ATOM 403 CA GLY A 28 -2.823 -8.557 -2.092 1.00 0.76 C ATOM 404 C GLY A 28 -1.951 -9.073 -0.967 1.00 0.66 C ATOM 405 O GLY A 28 -1.873 -10.280 -0.739 1.00 0.86 O ATOM 0 H GLY A 28 -3.645 -6.715 -1.513 1.00 0.49 H new ATOM 0 HA2 GLY A 28 -3.264 -9.393 -2.635 1.00 0.76 H new ATOM 0 HA3 GLY A 28 -2.218 -7.997 -2.805 1.00 0.76 H new ATOM 409 N HIS A 29 -1.290 -8.156 -0.261 1.00 0.45 N ATOM 410 CA HIS A 29 -0.473 -8.535 0.880 1.00 0.47 C ATOM 411 C HIS A 29 -0.778 -7.613 2.054 1.00 0.48 C ATOM 412 O HIS A 29 -0.201 -6.547 2.184 1.00 0.56 O ATOM 413 CB HIS A 29 1.035 -8.505 0.545 1.00 0.50 C ATOM 414 CG HIS A 29 1.899 -8.976 1.673 1.00 1.23 C ATOM 415 ND1 HIS A 29 2.691 -8.127 2.417 1.00 2.18 N ATOM 416 CD2 HIS A 29 2.092 -10.214 2.187 1.00 2.05 C ATOM 417 CE1 HIS A 29 3.335 -8.822 3.338 1.00 2.90 C ATOM 418 NE2 HIS A 29 2.987 -10.090 3.220 1.00 2.80 N ATOM 0 H HIS A 29 -1.307 -7.156 -0.460 1.00 0.45 H new ATOM 0 HA HIS A 29 -0.721 -9.562 1.148 1.00 0.47 H new ATOM 0 HB2 HIS A 29 1.219 -9.129 -0.330 1.00 0.50 H new ATOM 0 HB3 HIS A 29 1.321 -7.488 0.277 1.00 0.50 H new ATOM 0 HD1 HIS A 29 2.768 -7.119 2.278 1.00 2.18 H new ATOM 0 HD2 HIS A 29 1.628 -11.128 1.847 1.00 2.05 H new ATOM 0 HE1 HIS A 29 4.028 -8.421 4.063 1.00 2.90 H new ATOM 427 N SER A 30 -1.679 -8.049 2.923 1.00 0.52 N ATOM 428 CA SER A 30 -2.049 -7.278 4.110 1.00 0.59 C ATOM 429 C SER A 30 -2.107 -5.768 3.874 1.00 0.56 C ATOM 430 O SER A 30 -1.058 -5.126 3.899 1.00 0.58 O ATOM 431 CB SER A 30 -1.006 -7.528 5.193 1.00 0.68 C ATOM 432 OG SER A 30 -1.413 -6.979 6.435 1.00 1.46 O ATOM 0 H SER A 30 -2.172 -8.937 2.831 1.00 0.52 H new ATOM 0 HA SER A 30 -3.049 -7.607 4.394 1.00 0.59 H new ATOM 0 HB2 SER A 30 -0.842 -8.600 5.303 1.00 0.68 H new ATOM 0 HB3 SER A 30 -0.054 -7.089 4.893 1.00 0.68 H new ATOM 0 HG SER A 30 -0.726 -7.155 7.111 1.00 1.46 H new ATOM 438 N PRO A 31 -3.315 -5.164 3.634 1.00 0.57 N ATOM 439 CA PRO A 31 -3.475 -3.714 3.479 1.00 0.58 C ATOM 440 C PRO A 31 -2.387 -2.963 4.237 1.00 0.57 C ATOM 441 O PRO A 31 -2.403 -2.883 5.465 1.00 0.79 O ATOM 442 CB PRO A 31 -4.852 -3.479 4.107 1.00 0.63 C ATOM 443 CG PRO A 31 -5.576 -4.802 4.016 1.00 0.64 C ATOM 444 CD PRO A 31 -4.610 -5.816 3.439 1.00 0.59 C ATOM 0 HA PRO A 31 -3.398 -3.366 2.449 1.00 0.58 H new ATOM 0 HB2 PRO A 31 -4.759 -3.154 5.143 1.00 0.63 H new ATOM 0 HB3 PRO A 31 -5.396 -2.698 3.576 1.00 0.63 H new ATOM 0 HG2 PRO A 31 -5.920 -5.118 5.001 1.00 0.64 H new ATOM 0 HG3 PRO A 31 -6.459 -4.712 3.384 1.00 0.64 H new ATOM 0 HD2 PRO A 31 -4.666 -6.772 3.960 1.00 0.59 H new ATOM 0 HD3 PRO A 31 -4.810 -6.014 2.386 1.00 0.59 H new ATOM 452 N SER A 32 -1.447 -2.420 3.488 1.00 0.42 N ATOM 453 CA SER A 32 -0.275 -1.786 4.078 1.00 0.43 C ATOM 454 C SER A 32 -0.131 -0.328 3.655 1.00 0.46 C ATOM 455 O SER A 32 -1.122 0.371 3.486 1.00 0.88 O ATOM 456 CB SER A 32 0.952 -2.576 3.608 1.00 0.42 C ATOM 457 OG SER A 32 2.101 -2.237 4.366 1.00 0.95 O ATOM 0 H SER A 32 -1.468 -2.403 2.468 1.00 0.42 H new ATOM 0 HA SER A 32 -0.374 -1.792 5.163 1.00 0.43 H new ATOM 0 HB2 SER A 32 0.756 -3.644 3.698 1.00 0.42 H new ATOM 0 HB3 SER A 32 1.136 -2.373 2.553 1.00 0.42 H new ATOM 0 HG SER A 32 2.907 -2.491 3.870 1.00 0.95 H new ATOM 463 N TRP A 33 1.125 0.139 3.592 1.00 0.47 N ATOM 464 CA TRP A 33 1.451 1.462 3.101 1.00 0.49 C ATOM 465 C TRP A 33 2.691 1.294 2.224 1.00 0.48 C ATOM 466 O TRP A 33 3.817 1.333 2.717 1.00 0.62 O ATOM 467 CB TRP A 33 1.733 2.415 4.273 1.00 0.62 C ATOM 468 CG TRP A 33 1.901 3.839 3.850 1.00 0.61 C ATOM 469 CD1 TRP A 33 2.916 4.348 3.099 1.00 0.59 C ATOM 470 CD2 TRP A 33 1.027 4.936 4.145 1.00 0.77 C ATOM 471 NE1 TRP A 33 2.713 5.688 2.879 1.00 0.64 N ATOM 472 CE2 TRP A 33 1.562 6.074 3.511 1.00 0.75 C ATOM 473 CE3 TRP A 33 -0.162 5.068 4.869 1.00 1.03 C ATOM 474 CZ2 TRP A 33 0.944 7.322 3.576 1.00 0.94 C ATOM 475 CZ3 TRP A 33 -0.772 6.309 4.930 1.00 1.24 C ATOM 476 CH2 TRP A 33 -0.217 7.420 4.283 1.00 1.18 C ATOM 0 H TRP A 33 1.938 -0.403 3.885 1.00 0.47 H new ATOM 0 HA TRP A 33 0.626 1.894 2.535 1.00 0.49 H new ATOM 0 HB2 TRP A 33 0.914 2.350 4.990 1.00 0.62 H new ATOM 0 HB3 TRP A 33 2.635 2.088 4.789 1.00 0.62 H new ATOM 0 HD1 TRP A 33 3.758 3.781 2.730 1.00 0.59 H new ATOM 0 HE1 TRP A 33 3.322 6.297 2.333 1.00 0.64 H new ATOM 0 HE3 TRP A 33 -0.597 4.217 5.372 1.00 1.03 H new ATOM 0 HZ2 TRP A 33 1.371 8.182 3.083 1.00 0.94 H new ATOM 0 HZ3 TRP A 33 -1.691 6.422 5.486 1.00 1.24 H new ATOM 0 HH2 TRP A 33 -0.719 8.374 4.346 1.00 1.18 H new ATOM 487 N VAL A 34 2.468 1.140 0.916 1.00 0.41 N ATOM 488 CA VAL A 34 3.559 0.889 -0.030 1.00 0.49 C ATOM 489 C VAL A 34 3.188 1.316 -1.448 1.00 0.50 C ATOM 490 O VAL A 34 2.022 1.531 -1.729 1.00 0.60 O ATOM 491 CB VAL A 34 3.942 -0.621 0.057 1.00 0.63 C ATOM 492 CG1 VAL A 34 4.343 -1.288 -1.265 1.00 1.74 C ATOM 493 CG2 VAL A 34 5.042 -0.763 1.099 1.00 1.72 C ATOM 0 H VAL A 34 1.543 1.185 0.488 1.00 0.41 H new ATOM 0 HA VAL A 34 4.426 1.493 0.236 1.00 0.49 H new ATOM 0 HB VAL A 34 3.038 -1.159 0.342 1.00 0.63 H new ATOM 0 HG11 VAL A 34 4.588 -2.335 -1.085 1.00 1.74 H new ATOM 0 HG12 VAL A 34 3.514 -1.226 -1.970 1.00 1.74 H new ATOM 0 HG13 VAL A 34 5.212 -0.778 -1.681 1.00 1.74 H new ATOM 0 HG21 VAL A 34 5.331 -1.811 1.182 1.00 1.72 H new ATOM 0 HG22 VAL A 34 5.906 -0.171 0.799 1.00 1.72 H new ATOM 0 HG23 VAL A 34 4.677 -0.410 2.063 1.00 1.72 H new ATOM 503 N PRO A 35 4.192 1.427 -2.353 1.00 0.53 N ATOM 504 CA PRO A 35 3.978 1.818 -3.743 1.00 0.64 C ATOM 505 C PRO A 35 3.139 0.865 -4.584 1.00 0.74 C ATOM 506 O PRO A 35 3.672 0.046 -5.334 1.00 1.52 O ATOM 507 CB PRO A 35 5.367 1.909 -4.348 1.00 0.69 C ATOM 508 CG PRO A 35 6.329 1.869 -3.229 1.00 0.77 C ATOM 509 CD PRO A 35 5.619 1.251 -2.056 1.00 0.66 C ATOM 0 HA PRO A 35 3.408 2.747 -3.745 1.00 0.64 H new ATOM 0 HB2 PRO A 35 5.542 1.083 -5.037 1.00 0.69 H new ATOM 0 HB3 PRO A 35 5.479 2.830 -4.920 1.00 0.69 H new ATOM 0 HG2 PRO A 35 7.209 1.284 -3.498 1.00 0.77 H new ATOM 0 HG3 PRO A 35 6.676 2.873 -2.984 1.00 0.77 H new ATOM 0 HD2 PRO A 35 5.875 0.197 -1.948 1.00 0.66 H new ATOM 0 HD3 PRO A 35 5.893 1.742 -1.123 1.00 0.66 H new ATOM 517 N SER A 36 1.831 0.964 -4.458 1.00 0.65 N ATOM 518 CA SER A 36 0.939 0.161 -5.280 1.00 0.73 C ATOM 519 C SER A 36 1.109 -1.317 -4.997 1.00 0.49 C ATOM 520 O SER A 36 0.879 -2.160 -5.865 1.00 0.78 O ATOM 521 CB SER A 36 1.202 0.439 -6.761 1.00 1.09 C ATOM 522 OG SER A 36 0.419 -0.405 -7.587 1.00 1.75 O ATOM 0 H SER A 36 1.362 1.587 -3.800 1.00 0.65 H new ATOM 0 HA SER A 36 -0.086 0.438 -5.033 1.00 0.73 H new ATOM 0 HB2 SER A 36 0.976 1.482 -6.984 1.00 1.09 H new ATOM 0 HB3 SER A 36 2.259 0.288 -6.980 1.00 1.09 H new ATOM 0 HG SER A 36 0.570 -1.340 -7.336 1.00 1.75 H new ATOM 528 N SER A 37 1.513 -1.626 -3.779 1.00 0.55 N ATOM 529 CA SER A 37 1.679 -3.002 -3.373 1.00 0.53 C ATOM 530 C SER A 37 1.460 -3.148 -1.862 1.00 0.47 C ATOM 531 O SER A 37 0.428 -2.745 -1.344 1.00 0.64 O ATOM 532 CB SER A 37 3.043 -3.523 -3.810 1.00 0.87 C ATOM 533 OG SER A 37 3.061 -4.941 -3.812 1.00 1.49 O ATOM 0 H SER A 37 1.731 -0.940 -3.056 1.00 0.55 H new ATOM 0 HA SER A 37 0.924 -3.613 -3.867 1.00 0.53 H new ATOM 0 HB2 SER A 37 3.278 -3.150 -4.807 1.00 0.87 H new ATOM 0 HB3 SER A 37 3.814 -3.146 -3.139 1.00 0.87 H new ATOM 0 HG SER A 37 2.322 -5.278 -3.264 1.00 1.49 H new ATOM 539 N TYR A 38 2.396 -3.750 -1.139 1.00 0.34 N ATOM 540 CA TYR A 38 2.234 -3.964 0.291 1.00 0.38 C ATOM 541 C TYR A 38 3.511 -4.569 0.800 1.00 0.51 C ATOM 542 O TYR A 38 3.768 -5.760 0.640 1.00 0.93 O ATOM 543 CB TYR A 38 1.058 -4.887 0.589 1.00 0.53 C ATOM 544 CG TYR A 38 0.318 -5.331 -0.646 1.00 1.58 C ATOM 545 CD1 TYR A 38 0.978 -6.067 -1.617 1.00 2.30 C ATOM 546 CD2 TYR A 38 -0.994 -4.950 -0.878 1.00 2.14 C ATOM 547 CE1 TYR A 38 0.345 -6.434 -2.784 1.00 3.58 C ATOM 548 CE2 TYR A 38 -1.636 -5.308 -2.047 1.00 3.41 C ATOM 549 CZ TYR A 38 -0.961 -6.051 -2.996 1.00 4.14 C ATOM 550 OH TYR A 38 -1.594 -6.417 -4.162 1.00 5.43 O ATOM 0 H TYR A 38 3.275 -4.098 -1.521 1.00 0.34 H new ATOM 0 HA TYR A 38 2.025 -3.015 0.785 1.00 0.38 H new ATOM 0 HB2 TYR A 38 1.421 -5.766 1.121 1.00 0.53 H new ATOM 0 HB3 TYR A 38 0.364 -4.375 1.255 1.00 0.53 H new ATOM 0 HD1 TYR A 38 2.006 -6.358 -1.456 1.00 2.30 H new ATOM 0 HD2 TYR A 38 -1.520 -4.367 -0.137 1.00 2.14 H new ATOM 0 HE1 TYR A 38 0.869 -7.017 -3.527 1.00 3.58 H new ATOM 0 HE2 TYR A 38 -2.660 -5.009 -2.218 1.00 3.41 H new ATOM 0 HH TYR A 38 -2.565 -6.378 -4.033 1.00 5.43 H new ATOM 560 N ILE A 39 4.289 -3.734 1.421 1.00 0.39 N ATOM 561 CA ILE A 39 5.580 -4.122 1.918 1.00 0.52 C ATOM 562 C ILE A 39 5.993 -3.155 2.991 1.00 0.64 C ATOM 563 O ILE A 39 6.849 -2.294 2.820 1.00 0.95 O ATOM 564 CB ILE A 39 6.625 -4.268 0.768 1.00 0.67 C ATOM 565 CG1 ILE A 39 8.079 -4.039 1.252 1.00 1.10 C ATOM 566 CG2 ILE A 39 6.254 -3.386 -0.416 1.00 0.84 C ATOM 567 CD1 ILE A 39 8.654 -2.667 0.949 1.00 2.10 C ATOM 0 H ILE A 39 4.047 -2.759 1.599 1.00 0.39 H new ATOM 0 HA ILE A 39 5.524 -5.115 2.364 1.00 0.52 H new ATOM 0 HB ILE A 39 6.593 -5.302 0.426 1.00 0.67 H new ATOM 0 HG12 ILE A 39 8.116 -4.201 2.329 1.00 1.10 H new ATOM 0 HG13 ILE A 39 8.720 -4.793 0.795 1.00 1.10 H new ATOM 0 HG21 ILE A 39 6.997 -3.505 -1.205 1.00 0.84 H new ATOM 0 HG22 ILE A 39 5.274 -3.677 -0.794 1.00 0.84 H new ATOM 0 HG23 ILE A 39 6.225 -2.344 -0.098 1.00 0.84 H new ATOM 0 HD11 ILE A 39 9.674 -2.608 1.328 1.00 2.10 H new ATOM 0 HD12 ILE A 39 8.657 -2.504 -0.129 1.00 2.10 H new ATOM 0 HD13 ILE A 39 8.044 -1.902 1.430 1.00 2.10 H new ATOM 579 N ALA A 40 5.320 -3.293 4.103 1.00 0.76 N ATOM 580 CA ALA A 40 5.580 -2.442 5.228 1.00 1.03 C ATOM 581 C ALA A 40 7.025 -2.563 5.673 1.00 1.35 C ATOM 582 O ALA A 40 7.378 -3.412 6.493 1.00 1.64 O ATOM 583 CB ALA A 40 4.634 -2.782 6.343 1.00 1.25 C ATOM 0 H ALA A 40 4.588 -3.988 4.251 1.00 0.76 H new ATOM 0 HA ALA A 40 5.417 -1.404 4.938 1.00 1.03 H new ATOM 0 HB1 ALA A 40 4.832 -2.135 7.198 1.00 1.25 H new ATOM 0 HB2 ALA A 40 3.608 -2.635 6.007 1.00 1.25 H new ATOM 0 HB3 ALA A 40 4.775 -3.823 6.635 1.00 1.25 H new ATOM 589 N ALA A 41 7.846 -1.698 5.110 1.00 1.48 N ATOM 590 CA ALA A 41 9.270 -1.660 5.413 1.00 1.90 C ATOM 591 C ALA A 41 9.904 -0.374 4.891 1.00 2.00 C ATOM 592 O ALA A 41 10.817 0.171 5.510 1.00 2.50 O ATOM 593 CB ALA A 41 9.969 -2.875 4.822 1.00 2.29 C ATOM 0 H ALA A 41 7.548 -1.000 4.429 1.00 1.48 H new ATOM 0 HA ALA A 41 9.389 -1.681 6.496 1.00 1.90 H new ATOM 0 HB1 ALA A 41 11.033 -2.833 5.057 1.00 2.29 H new ATOM 0 HB2 ALA A 41 9.540 -3.783 5.245 1.00 2.29 H new ATOM 0 HB3 ALA A 41 9.836 -2.881 3.740 1.00 2.29 H new ATOM 599 N ASP A 42 9.415 0.100 3.741 1.00 1.90 N ATOM 600 CA ASP A 42 9.914 1.325 3.122 1.00 2.32 C ATOM 601 C ASP A 42 11.195 1.044 2.354 1.00 2.27 C ATOM 602 O ASP A 42 12.062 1.910 2.236 1.00 3.18 O ATOM 603 CB ASP A 42 10.154 2.421 4.167 1.00 3.21 C ATOM 604 CG ASP A 42 10.355 3.786 3.536 1.00 3.97 C ATOM 605 OD1 ASP A 42 9.345 4.438 3.198 1.00 4.56 O ATOM 606 OD2 ASP A 42 11.523 4.200 3.379 1.00 4.37 O ATOM 0 H ASP A 42 8.666 -0.354 3.218 1.00 1.90 H new ATOM 0 HA ASP A 42 9.153 1.682 2.428 1.00 2.32 H new ATOM 0 HB2 ASP A 42 9.305 2.461 4.850 1.00 3.21 H new ATOM 0 HB3 ASP A 42 11.031 2.166 4.762 1.00 3.21 H new ATOM 611 N VAL A 43 11.312 -0.176 1.839 1.00 1.54 N ATOM 612 CA VAL A 43 12.501 -0.560 1.082 1.00 1.95 C ATOM 613 C VAL A 43 12.167 -1.157 -0.291 1.00 1.23 C ATOM 614 O VAL A 43 13.071 -1.457 -1.070 1.00 1.44 O ATOM 615 CB VAL A 43 13.367 -1.559 1.875 1.00 3.01 C ATOM 616 CG1 VAL A 43 12.585 -2.827 2.185 1.00 3.64 C ATOM 617 CG2 VAL A 43 14.642 -1.884 1.110 1.00 3.73 C ATOM 0 H VAL A 43 10.608 -0.909 1.930 1.00 1.54 H new ATOM 0 HA VAL A 43 13.060 0.361 0.918 1.00 1.95 H new ATOM 0 HB VAL A 43 13.644 -1.095 2.822 1.00 3.01 H new ATOM 0 HG11 VAL A 43 13.217 -3.516 2.745 1.00 3.64 H new ATOM 0 HG12 VAL A 43 11.706 -2.576 2.779 1.00 3.64 H new ATOM 0 HG13 VAL A 43 12.271 -3.298 1.253 1.00 3.64 H new ATOM 0 HG21 VAL A 43 15.241 -2.590 1.685 1.00 3.73 H new ATOM 0 HG22 VAL A 43 14.386 -2.325 0.147 1.00 3.73 H new ATOM 0 HG23 VAL A 43 15.213 -0.970 0.950 1.00 3.73 H new ATOM 627 N VAL A 44 10.877 -1.321 -0.596 1.00 1.17 N ATOM 628 CA VAL A 44 10.465 -1.885 -1.886 1.00 0.79 C ATOM 629 C VAL A 44 9.029 -1.503 -2.239 1.00 1.04 C ATOM 630 O VAL A 44 8.202 -1.248 -1.363 1.00 2.08 O ATOM 631 CB VAL A 44 10.580 -3.427 -1.918 1.00 1.58 C ATOM 632 CG1 VAL A 44 10.540 -3.932 -3.352 1.00 1.95 C ATOM 633 CG2 VAL A 44 11.843 -3.901 -1.216 1.00 2.57 C ATOM 0 H VAL A 44 10.106 -1.074 0.025 1.00 1.17 H new ATOM 0 HA VAL A 44 11.150 -1.461 -2.620 1.00 0.79 H new ATOM 0 HB VAL A 44 9.727 -3.840 -1.380 1.00 1.58 H new ATOM 0 HG11 VAL A 44 10.622 -5.019 -3.357 1.00 1.95 H new ATOM 0 HG12 VAL A 44 9.599 -3.637 -3.816 1.00 1.95 H new ATOM 0 HG13 VAL A 44 11.371 -3.503 -3.912 1.00 1.95 H new ATOM 0 HG21 VAL A 44 11.895 -4.989 -1.256 1.00 2.57 H new ATOM 0 HG22 VAL A 44 12.716 -3.478 -1.713 1.00 2.57 H new ATOM 0 HG23 VAL A 44 11.825 -3.576 -0.176 1.00 2.57 H new ATOM 643 N SER A 45 8.752 -1.471 -3.538 1.00 0.70 N ATOM 644 CA SER A 45 7.429 -1.129 -4.056 1.00 0.80 C ATOM 645 C SER A 45 6.590 -2.377 -4.288 1.00 0.68 C ATOM 646 O SER A 45 5.629 -2.344 -5.055 1.00 0.88 O ATOM 647 CB SER A 45 7.570 -0.362 -5.370 1.00 0.97 C ATOM 648 OG SER A 45 8.441 -1.036 -6.262 1.00 1.34 O ATOM 0 H SER A 45 9.438 -1.681 -4.263 1.00 0.70 H new ATOM 0 HA SER A 45 6.927 -0.507 -3.315 1.00 0.80 H new ATOM 0 HB2 SER A 45 6.590 -0.244 -5.833 1.00 0.97 H new ATOM 0 HB3 SER A 45 7.951 0.640 -5.171 1.00 0.97 H new ATOM 0 HG SER A 45 8.513 -0.526 -7.096 1.00 1.34 H new ATOM 654 N GLU A 46 6.939 -3.473 -3.616 1.00 0.58 N ATOM 655 CA GLU A 46 6.202 -4.714 -3.797 1.00 0.55 C ATOM 656 C GLU A 46 6.745 -5.839 -2.920 1.00 0.54 C ATOM 657 O GLU A 46 7.955 -5.973 -2.737 1.00 0.74 O ATOM 658 CB GLU A 46 6.257 -5.116 -5.270 1.00 0.85 C ATOM 659 CG GLU A 46 5.046 -5.909 -5.738 1.00 0.92 C ATOM 660 CD GLU A 46 5.171 -6.371 -7.177 1.00 1.15 C ATOM 661 OE1 GLU A 46 5.737 -7.462 -7.404 1.00 1.35 O ATOM 662 OE2 GLU A 46 4.703 -5.642 -8.078 1.00 1.60 O ATOM 0 H GLU A 46 7.713 -3.524 -2.954 1.00 0.58 H new ATOM 0 HA GLU A 46 5.169 -4.545 -3.492 1.00 0.55 H new ATOM 0 HB2 GLU A 46 6.347 -4.216 -5.879 1.00 0.85 H new ATOM 0 HB3 GLU A 46 7.156 -5.709 -5.441 1.00 0.85 H new ATOM 0 HG2 GLU A 46 4.913 -6.777 -5.092 1.00 0.92 H new ATOM 0 HG3 GLU A 46 4.152 -5.294 -5.634 1.00 0.92 H new ATOM 669 N TYR A 47 5.831 -6.646 -2.381 1.00 0.55 N ATOM 670 CA TYR A 47 6.203 -7.769 -1.527 1.00 0.63 C ATOM 671 C TYR A 47 6.082 -9.087 -2.284 1.00 1.07 C ATOM 672 O TYR A 47 4.996 -9.703 -2.230 1.00 1.68 O ATOM 673 CB TYR A 47 5.327 -7.805 -0.269 1.00 0.72 C ATOM 674 CG TYR A 47 5.550 -9.034 0.583 1.00 1.36 C ATOM 675 CD1 TYR A 47 6.714 -9.183 1.324 1.00 2.15 C ATOM 676 CD2 TYR A 47 4.598 -10.045 0.645 1.00 1.87 C ATOM 677 CE1 TYR A 47 6.925 -10.304 2.105 1.00 2.99 C ATOM 678 CE2 TYR A 47 4.801 -11.169 1.423 1.00 2.73 C ATOM 679 CZ TYR A 47 5.965 -11.293 2.151 1.00 3.18 C ATOM 680 OH TYR A 47 6.170 -12.411 2.928 1.00 4.12 O ATOM 681 OXT TYR A 47 7.073 -9.493 -2.926 1.00 1.70 O ATOM 0 H TYR A 47 4.826 -6.541 -2.522 1.00 0.55 H new ATOM 0 HA TYR A 47 7.242 -7.633 -1.227 1.00 0.63 H new ATOM 0 HB2 TYR A 47 5.527 -6.916 0.329 1.00 0.72 H new ATOM 0 HB3 TYR A 47 4.279 -7.762 -0.564 1.00 0.72 H new ATOM 0 HD1 TYR A 47 7.468 -8.410 1.290 1.00 2.15 H new ATOM 0 HD2 TYR A 47 3.685 -9.951 0.076 1.00 1.87 H new ATOM 0 HE1 TYR A 47 7.836 -10.405 2.676 1.00 2.99 H new ATOM 0 HE2 TYR A 47 4.052 -11.946 1.460 1.00 2.73 H new ATOM 0 HH TYR A 47 5.398 -13.010 2.850 1.00 4.12 H new TER 691 TYR A 47