USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 335 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 64 SER OG : rot 180:sc= -1.88! USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 GLN : amide:sc=-0.00257 K(o=-0.0026,f=-0.78) USER MOD Single : A 69 GLN : amide:sc= -0.992 K(o=-0.99,f=-7.9!) USER MOD Single : A 71 GLN : amide:sc= -0.253 K(o=-0.25,f=-0.83) USER MOD Single : A 72 GLN : amide:sc= -0.0858 K(o=-0.086,f=-0.71) USER MOD Single : A 76 MET CE :methyl -157:sc= -0.189 (180deg=-0.746) USER MOD Single : A 79 GLN : amide:sc= -0.105 K(o=-0.1,f=-0.8) USER MOD Single : A 84 SER OG : rot 58:sc= -1.01 USER MOD Single : A 89 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 91 THR OG1 : rot -82:sc= 0.912 USER MOD Single : A 96 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 63 -10.089 11.053 3.034 1.00 5.47 N ATOM 2 CA GLY A 63 -9.169 10.356 3.966 1.00 4.70 C ATOM 3 C GLY A 63 -7.715 10.645 3.665 1.00 3.99 C ATOM 4 O GLY A 63 -7.102 11.508 4.296 1.00 4.42 O ATOM 0 HA2 GLY A 63 -9.393 10.660 4.988 1.00 4.70 H new ATOM 0 HA3 GLY A 63 -9.343 9.281 3.908 1.00 4.70 H new ATOM 8 N SER A 64 -7.163 9.937 2.695 1.00 3.07 N ATOM 9 CA SER A 64 -5.770 10.115 2.324 1.00 2.52 C ATOM 10 C SER A 64 -5.604 9.961 0.818 1.00 1.59 C ATOM 11 O SER A 64 -6.556 9.629 0.110 1.00 2.18 O ATOM 12 CB SER A 64 -4.899 9.106 3.071 1.00 3.08 C ATOM 13 OG SER A 64 -5.407 7.792 2.931 1.00 3.62 O ATOM 0 H SER A 64 -7.659 9.232 2.149 1.00 3.07 H new ATOM 0 HA SER A 64 -5.452 11.120 2.602 1.00 2.52 H new ATOM 0 HB2 SER A 64 -3.879 9.148 2.688 1.00 3.08 H new ATOM 0 HB3 SER A 64 -4.854 9.371 4.127 1.00 3.08 H new ATOM 0 HG SER A 64 -4.831 7.165 3.417 1.00 3.62 H new ATOM 19 N GLN A 65 -4.391 10.176 0.334 1.00 0.84 N ATOM 20 CA GLN A 65 -4.133 10.183 -1.095 1.00 1.24 C ATOM 21 C GLN A 65 -3.587 8.837 -1.515 1.00 1.23 C ATOM 22 O GLN A 65 -3.170 8.645 -2.653 1.00 2.20 O ATOM 23 CB GLN A 65 -3.146 11.291 -1.458 1.00 2.00 C ATOM 24 CG GLN A 65 -3.569 12.655 -0.952 1.00 2.37 C ATOM 25 CD GLN A 65 -2.637 13.760 -1.399 1.00 3.23 C ATOM 26 OE1 GLN A 65 -2.833 14.363 -2.455 1.00 3.81 O ATOM 27 NE2 GLN A 65 -1.623 14.040 -0.596 1.00 3.73 N ATOM 0 H GLN A 65 -3.569 10.348 0.912 1.00 0.84 H new ATOM 0 HA GLN A 65 -5.067 10.374 -1.623 1.00 1.24 H new ATOM 0 HB2 GLN A 65 -2.167 11.046 -1.047 1.00 2.00 H new ATOM 0 HB3 GLN A 65 -3.036 11.330 -2.542 1.00 2.00 H new ATOM 0 HG2 GLN A 65 -4.578 12.872 -1.304 1.00 2.37 H new ATOM 0 HG3 GLN A 65 -3.609 12.637 0.137 1.00 2.37 H new ATOM 0 HE21 GLN A 65 -1.498 13.515 0.270 1.00 3.73 H new ATOM 0 HE22 GLN A 65 -0.966 14.781 -0.843 1.00 3.73 H new ATOM 36 N TRP A 66 -3.575 7.916 -0.562 1.00 0.32 N ATOM 37 CA TRP A 66 -3.100 6.567 -0.808 1.00 0.17 C ATOM 38 C TRP A 66 -4.140 5.546 -0.384 1.00 0.15 C ATOM 39 O TRP A 66 -3.936 4.346 -0.532 1.00 0.16 O ATOM 40 CB TRP A 66 -1.796 6.305 -0.056 1.00 0.37 C ATOM 41 CG TRP A 66 -0.709 7.278 -0.394 1.00 0.29 C ATOM 42 CD1 TRP A 66 0.022 7.298 -1.535 1.00 0.60 C ATOM 43 CD2 TRP A 66 -0.234 8.364 0.410 1.00 0.73 C ATOM 44 NE1 TRP A 66 0.928 8.330 -1.502 1.00 0.61 N ATOM 45 CE2 TRP A 66 0.794 8.996 -0.313 1.00 0.47 C ATOM 46 CE3 TRP A 66 -0.572 8.859 1.673 1.00 1.45 C ATOM 47 CZ2 TRP A 66 1.481 10.102 0.178 1.00 0.75 C ATOM 48 CZ3 TRP A 66 0.112 9.956 2.161 1.00 1.79 C ATOM 49 CH2 TRP A 66 1.131 10.565 1.416 1.00 1.41 C ATOM 0 H TRP A 66 -3.891 8.082 0.393 1.00 0.32 H new ATOM 0 HA TRP A 66 -2.919 6.470 -1.878 1.00 0.17 H new ATOM 0 HB2 TRP A 66 -1.989 6.345 1.016 1.00 0.37 H new ATOM 0 HB3 TRP A 66 -1.452 5.295 -0.280 1.00 0.37 H new ATOM 0 HD1 TRP A 66 -0.092 6.602 -2.353 1.00 0.60 H new ATOM 0 HE1 TRP A 66 1.591 8.562 -2.241 1.00 0.61 H new ATOM 0 HE3 TRP A 66 -1.353 8.393 2.256 1.00 1.45 H new ATOM 0 HZ2 TRP A 66 2.262 10.577 -0.397 1.00 0.75 H new ATOM 0 HZ3 TRP A 66 -0.143 10.351 3.133 1.00 1.79 H new ATOM 0 HH2 TRP A 66 1.650 11.417 1.828 1.00 1.41 H new ATOM 60 N GLN A 67 -5.258 6.019 0.139 1.00 0.25 N ATOM 61 CA GLN A 67 -6.310 5.119 0.584 1.00 0.32 C ATOM 62 C GLN A 67 -6.968 4.396 -0.599 1.00 0.31 C ATOM 63 O GLN A 67 -7.221 3.195 -0.518 1.00 0.34 O ATOM 64 CB GLN A 67 -7.361 5.848 1.407 1.00 0.42 C ATOM 65 CG GLN A 67 -8.144 4.911 2.308 1.00 0.77 C ATOM 66 CD GLN A 67 -9.266 5.609 3.047 1.00 1.15 C ATOM 67 OE1 GLN A 67 -9.177 6.800 3.349 1.00 1.69 O ATOM 68 NE2 GLN A 67 -10.328 4.874 3.343 1.00 1.75 N ATOM 0 H GLN A 67 -5.461 7.011 0.266 1.00 0.25 H new ATOM 0 HA GLN A 67 -5.838 4.372 1.222 1.00 0.32 H new ATOM 0 HB2 GLN A 67 -6.876 6.612 2.015 1.00 0.42 H new ATOM 0 HB3 GLN A 67 -8.050 6.363 0.737 1.00 0.42 H new ATOM 0 HG2 GLN A 67 -8.559 4.100 1.709 1.00 0.77 H new ATOM 0 HG3 GLN A 67 -7.465 4.458 3.031 1.00 0.77 H new ATOM 0 HE21 GLN A 67 -10.359 3.891 3.073 1.00 1.75 H new ATOM 0 HE22 GLN A 67 -11.115 5.291 3.841 1.00 1.75 H new ATOM 77 N PRO A 68 -7.270 5.098 -1.718 1.00 0.33 N ATOM 78 CA PRO A 68 -7.734 4.434 -2.944 1.00 0.38 C ATOM 79 C PRO A 68 -6.708 3.420 -3.438 1.00 0.31 C ATOM 80 O PRO A 68 -7.054 2.400 -4.032 1.00 0.34 O ATOM 81 CB PRO A 68 -7.888 5.581 -3.945 1.00 0.48 C ATOM 82 CG PRO A 68 -8.065 6.797 -3.101 1.00 0.49 C ATOM 83 CD PRO A 68 -7.223 6.566 -1.884 1.00 0.37 C ATOM 0 HA PRO A 68 -8.658 3.876 -2.794 1.00 0.38 H new ATOM 0 HB2 PRO A 68 -7.011 5.668 -4.586 1.00 0.48 H new ATOM 0 HB3 PRO A 68 -8.746 5.424 -4.599 1.00 0.48 H new ATOM 0 HG2 PRO A 68 -7.748 7.694 -3.633 1.00 0.49 H new ATOM 0 HG3 PRO A 68 -9.112 6.939 -2.833 1.00 0.49 H new ATOM 0 HD2 PRO A 68 -6.203 6.923 -2.026 1.00 0.37 H new ATOM 0 HD3 PRO A 68 -7.624 7.083 -1.012 1.00 0.37 H new ATOM 91 N GLN A 69 -5.442 3.717 -3.176 1.00 0.26 N ATOM 92 CA GLN A 69 -4.352 2.803 -3.468 1.00 0.24 C ATOM 93 C GLN A 69 -4.454 1.573 -2.572 1.00 0.23 C ATOM 94 O GLN A 69 -4.356 0.443 -3.050 1.00 0.32 O ATOM 95 CB GLN A 69 -2.999 3.496 -3.264 1.00 0.22 C ATOM 96 CG GLN A 69 -2.589 4.447 -4.386 1.00 0.30 C ATOM 97 CD GLN A 69 -3.545 5.611 -4.588 1.00 0.69 C ATOM 98 OE1 GLN A 69 -4.194 6.079 -3.652 1.00 1.47 O ATOM 99 NE2 GLN A 69 -3.636 6.087 -5.820 1.00 1.45 N ATOM 0 H GLN A 69 -5.145 4.598 -2.756 1.00 0.26 H new ATOM 0 HA GLN A 69 -4.425 2.492 -4.510 1.00 0.24 H new ATOM 0 HB2 GLN A 69 -3.030 4.054 -2.328 1.00 0.22 H new ATOM 0 HB3 GLN A 69 -2.229 2.732 -3.155 1.00 0.22 H new ATOM 0 HG2 GLN A 69 -1.595 4.839 -4.171 1.00 0.30 H new ATOM 0 HG3 GLN A 69 -2.515 3.885 -5.317 1.00 0.30 H new ATOM 0 HE21 GLN A 69 -3.082 5.672 -6.569 1.00 1.45 H new ATOM 0 HE22 GLN A 69 -4.260 6.868 -6.020 1.00 1.45 H new ATOM 108 N LEU A 70 -4.654 1.802 -1.273 1.00 0.20 N ATOM 109 CA LEU A 70 -4.891 0.709 -0.323 1.00 0.25 C ATOM 110 C LEU A 70 -5.995 -0.199 -0.840 1.00 0.25 C ATOM 111 O LEU A 70 -5.909 -1.421 -0.747 1.00 0.28 O ATOM 112 CB LEU A 70 -5.327 1.227 1.056 1.00 0.29 C ATOM 113 CG LEU A 70 -4.505 2.359 1.651 1.00 0.30 C ATOM 114 CD1 LEU A 70 -4.933 2.620 3.087 1.00 0.42 C ATOM 115 CD2 LEU A 70 -3.021 2.060 1.576 1.00 0.35 C ATOM 0 H LEU A 70 -4.657 2.732 -0.853 1.00 0.20 H new ATOM 0 HA LEU A 70 -3.948 0.171 -0.223 1.00 0.25 H new ATOM 0 HB2 LEU A 70 -6.362 1.560 0.983 1.00 0.29 H new ATOM 0 HB3 LEU A 70 -5.310 0.391 1.755 1.00 0.29 H new ATOM 0 HG LEU A 70 -4.688 3.259 1.063 1.00 0.30 H new ATOM 0 HD11 LEU A 70 -4.337 3.433 3.502 1.00 0.42 H new ATOM 0 HD12 LEU A 70 -5.987 2.896 3.108 1.00 0.42 H new ATOM 0 HD13 LEU A 70 -4.782 1.719 3.681 1.00 0.42 H new ATOM 0 HD21 LEU A 70 -2.461 2.888 2.009 1.00 0.35 H new ATOM 0 HD22 LEU A 70 -2.805 1.147 2.130 1.00 0.35 H new ATOM 0 HD23 LEU A 70 -2.728 1.930 0.534 1.00 0.35 H new ATOM 127 N GLN A 71 -7.035 0.426 -1.389 1.00 0.26 N ATOM 128 CA GLN A 71 -8.211 -0.285 -1.869 1.00 0.28 C ATOM 129 C GLN A 71 -7.864 -1.298 -2.957 1.00 0.23 C ATOM 130 O GLN A 71 -8.583 -2.276 -3.142 1.00 0.23 O ATOM 131 CB GLN A 71 -9.255 0.706 -2.382 1.00 0.35 C ATOM 132 CG GLN A 71 -9.824 1.593 -1.295 1.00 1.25 C ATOM 133 CD GLN A 71 -10.838 2.590 -1.818 1.00 1.82 C ATOM 134 OE1 GLN A 71 -11.527 2.333 -2.804 1.00 2.46 O ATOM 135 NE2 GLN A 71 -10.941 3.735 -1.159 1.00 2.48 N ATOM 0 H GLN A 71 -7.083 1.437 -1.512 1.00 0.26 H new ATOM 0 HA GLN A 71 -8.624 -0.840 -1.026 1.00 0.28 H new ATOM 0 HB2 GLN A 71 -8.804 1.331 -3.153 1.00 0.35 H new ATOM 0 HB3 GLN A 71 -10.068 0.155 -2.854 1.00 0.35 H new ATOM 0 HG2 GLN A 71 -10.294 0.970 -0.534 1.00 1.25 H new ATOM 0 HG3 GLN A 71 -9.010 2.131 -0.809 1.00 1.25 H new ATOM 0 HE21 GLN A 71 -10.351 3.910 -0.345 1.00 2.48 H new ATOM 0 HE22 GLN A 71 -11.610 4.441 -1.465 1.00 2.48 H new ATOM 144 N GLN A 72 -6.763 -1.075 -3.669 1.00 0.25 N ATOM 145 CA GLN A 72 -6.306 -2.007 -4.665 1.00 0.27 C ATOM 146 C GLN A 72 -5.845 -3.294 -4.002 1.00 0.29 C ATOM 147 O GLN A 72 -6.217 -4.393 -4.409 1.00 0.42 O ATOM 148 CB GLN A 72 -5.153 -1.381 -5.424 1.00 0.33 C ATOM 149 CG GLN A 72 -5.545 -0.209 -6.310 1.00 1.05 C ATOM 150 CD GLN A 72 -6.500 -0.611 -7.418 1.00 1.27 C ATOM 151 OE1 GLN A 72 -6.455 -1.736 -7.914 1.00 2.02 O ATOM 152 NE2 GLN A 72 -7.376 0.300 -7.810 1.00 1.32 N ATOM 0 H GLN A 72 -6.175 -0.248 -3.565 1.00 0.25 H new ATOM 0 HA GLN A 72 -7.121 -2.240 -5.350 1.00 0.27 H new ATOM 0 HB2 GLN A 72 -4.403 -1.044 -4.708 1.00 0.33 H new ATOM 0 HB3 GLN A 72 -4.683 -2.146 -6.042 1.00 0.33 H new ATOM 0 HG2 GLN A 72 -6.009 0.565 -5.699 1.00 1.05 H new ATOM 0 HG3 GLN A 72 -4.647 0.226 -6.749 1.00 1.05 H new ATOM 0 HE21 GLN A 72 -7.382 1.222 -7.374 1.00 1.32 H new ATOM 0 HE22 GLN A 72 -8.045 0.080 -8.548 1.00 1.32 H new ATOM 161 N LEU A 73 -5.052 -3.143 -2.957 1.00 0.23 N ATOM 162 CA LEU A 73 -4.490 -4.279 -2.255 1.00 0.28 C ATOM 163 C LEU A 73 -5.552 -4.943 -1.396 1.00 0.28 C ATOM 164 O LEU A 73 -5.626 -6.166 -1.319 1.00 0.31 O ATOM 165 CB LEU A 73 -3.310 -3.835 -1.391 1.00 0.38 C ATOM 166 CG LEU A 73 -2.230 -3.048 -2.132 1.00 0.44 C ATOM 167 CD1 LEU A 73 -1.016 -2.841 -1.242 1.00 0.83 C ATOM 168 CD2 LEU A 73 -1.841 -3.753 -3.423 1.00 0.55 C ATOM 0 H LEU A 73 -4.782 -2.237 -2.575 1.00 0.23 H new ATOM 0 HA LEU A 73 -4.133 -5.002 -2.988 1.00 0.28 H new ATOM 0 HB2 LEU A 73 -3.688 -3.223 -0.572 1.00 0.38 H new ATOM 0 HB3 LEU A 73 -2.853 -4.718 -0.944 1.00 0.38 H new ATOM 0 HG LEU A 73 -2.634 -2.069 -2.390 1.00 0.44 H new ATOM 0 HD11 LEU A 73 -0.257 -2.279 -1.786 1.00 0.83 H new ATOM 0 HD12 LEU A 73 -1.309 -2.286 -0.351 1.00 0.83 H new ATOM 0 HD13 LEU A 73 -0.610 -3.809 -0.950 1.00 0.83 H new ATOM 0 HD21 LEU A 73 -1.071 -3.176 -3.935 1.00 0.55 H new ATOM 0 HD22 LEU A 73 -1.457 -4.747 -3.193 1.00 0.55 H new ATOM 0 HD23 LEU A 73 -2.716 -3.842 -4.067 1.00 0.55 H new ATOM 180 N ARG A 74 -6.394 -4.134 -0.771 1.00 0.29 N ATOM 181 CA ARG A 74 -7.482 -4.655 0.045 1.00 0.36 C ATOM 182 C ARG A 74 -8.434 -5.474 -0.818 1.00 0.35 C ATOM 183 O ARG A 74 -9.076 -6.412 -0.348 1.00 0.43 O ATOM 184 CB ARG A 74 -8.224 -3.515 0.735 1.00 0.42 C ATOM 185 CG ARG A 74 -7.327 -2.721 1.662 1.00 0.48 C ATOM 186 CD ARG A 74 -7.947 -1.390 2.045 1.00 0.55 C ATOM 187 NE ARG A 74 -8.738 -1.481 3.273 1.00 0.95 N ATOM 188 CZ ARG A 74 -10.002 -1.080 3.379 1.00 1.09 C ATOM 189 NH1 ARG A 74 -10.694 -0.718 2.301 1.00 1.36 N ATOM 190 NH2 ARG A 74 -10.593 -1.086 4.567 1.00 1.50 N ATOM 0 H ARG A 74 -6.346 -3.116 -0.813 1.00 0.29 H new ATOM 0 HA ARG A 74 -7.066 -5.304 0.816 1.00 0.36 H new ATOM 0 HB2 ARG A 74 -8.644 -2.849 -0.019 1.00 0.42 H new ATOM 0 HB3 ARG A 74 -9.061 -3.921 1.303 1.00 0.42 H new ATOM 0 HG2 ARG A 74 -7.130 -3.302 2.563 1.00 0.48 H new ATOM 0 HG3 ARG A 74 -6.366 -2.548 1.178 1.00 0.48 H new ATOM 0 HD2 ARG A 74 -7.159 -0.649 2.177 1.00 0.55 H new ATOM 0 HD3 ARG A 74 -8.582 -1.039 1.231 1.00 0.55 H new ATOM 0 HE ARG A 74 -8.292 -1.877 4.100 1.00 0.95 H new ATOM 0 HH11 ARG A 74 -10.256 -0.746 1.380 1.00 1.36 H new ATOM 0 HH12 ARG A 74 -11.663 -0.412 2.396 1.00 1.36 H new ATOM 0 HH21 ARG A 74 -10.078 -1.397 5.391 1.00 1.50 H new ATOM 0 HH22 ARG A 74 -11.562 -0.780 4.656 1.00 1.50 H new ATOM 204 N ASP A 75 -8.491 -5.118 -2.098 1.00 0.32 N ATOM 205 CA ASP A 75 -9.317 -5.825 -3.064 1.00 0.38 C ATOM 206 C ASP A 75 -8.658 -7.131 -3.492 1.00 0.36 C ATOM 207 O ASP A 75 -9.342 -8.094 -3.841 1.00 0.41 O ATOM 208 CB ASP A 75 -9.570 -4.947 -4.288 1.00 0.45 C ATOM 209 CG ASP A 75 -10.567 -5.565 -5.244 1.00 0.66 C ATOM 210 OD1 ASP A 75 -11.745 -5.728 -4.863 1.00 0.83 O ATOM 211 OD2 ASP A 75 -10.172 -5.899 -6.383 1.00 0.75 O ATOM 0 H ASP A 75 -7.968 -4.335 -2.491 1.00 0.32 H new ATOM 0 HA ASP A 75 -10.269 -6.058 -2.587 1.00 0.38 H new ATOM 0 HB2 ASP A 75 -9.937 -3.973 -3.964 1.00 0.45 H new ATOM 0 HB3 ASP A 75 -8.628 -4.775 -4.810 1.00 0.45 H new ATOM 216 N MET A 76 -7.327 -7.176 -3.453 1.00 0.33 N ATOM 217 CA MET A 76 -6.607 -8.381 -3.836 1.00 0.38 C ATOM 218 C MET A 76 -6.479 -9.313 -2.637 1.00 0.46 C ATOM 219 O MET A 76 -6.009 -10.445 -2.758 1.00 0.65 O ATOM 220 CB MET A 76 -5.233 -8.044 -4.416 1.00 0.46 C ATOM 221 CG MET A 76 -4.164 -7.850 -3.371 1.00 0.97 C ATOM 222 SD MET A 76 -2.514 -7.654 -4.077 1.00 0.79 S ATOM 223 CE MET A 76 -2.272 -9.262 -4.833 1.00 1.44 C ATOM 0 H MET A 76 -6.734 -6.399 -3.163 1.00 0.33 H new ATOM 0 HA MET A 76 -7.174 -8.889 -4.616 1.00 0.38 H new ATOM 0 HB2 MET A 76 -4.928 -8.843 -5.091 1.00 0.46 H new ATOM 0 HB3 MET A 76 -5.314 -7.136 -5.013 1.00 0.46 H new ATOM 0 HG2 MET A 76 -4.404 -6.971 -2.773 1.00 0.97 H new ATOM 0 HG3 MET A 76 -4.165 -8.705 -2.695 1.00 0.97 H new ATOM 0 HE1 MET A 76 -1.205 -9.455 -4.944 1.00 1.44 H new ATOM 0 HE2 MET A 76 -2.716 -10.032 -4.201 1.00 1.44 H new ATOM 0 HE3 MET A 76 -2.748 -9.278 -5.813 1.00 1.44 H new ATOM 233 N GLY A 77 -6.905 -8.828 -1.478 1.00 0.40 N ATOM 234 CA GLY A 77 -6.945 -9.665 -0.299 1.00 0.49 C ATOM 235 C GLY A 77 -5.993 -9.223 0.793 1.00 0.43 C ATOM 236 O GLY A 77 -5.728 -9.978 1.723 1.00 0.55 O ATOM 0 H GLY A 77 -7.223 -7.869 -1.335 1.00 0.40 H new ATOM 0 HA2 GLY A 77 -7.960 -9.672 0.097 1.00 0.49 H new ATOM 0 HA3 GLY A 77 -6.707 -10.690 -0.583 1.00 0.49 H new ATOM 240 N ILE A 78 -5.472 -8.009 0.690 1.00 0.32 N ATOM 241 CA ILE A 78 -4.521 -7.507 1.678 1.00 0.29 C ATOM 242 C ILE A 78 -5.250 -6.728 2.769 1.00 0.30 C ATOM 243 O ILE A 78 -5.958 -5.762 2.487 1.00 0.43 O ATOM 244 CB ILE A 78 -3.448 -6.585 1.047 1.00 0.33 C ATOM 245 CG1 ILE A 78 -2.876 -7.198 -0.239 1.00 0.52 C ATOM 246 CG2 ILE A 78 -2.331 -6.304 2.042 1.00 0.47 C ATOM 247 CD1 ILE A 78 -2.511 -8.660 -0.123 1.00 0.50 C ATOM 0 H ILE A 78 -5.688 -7.355 -0.062 1.00 0.32 H new ATOM 0 HA ILE A 78 -4.022 -8.379 2.100 1.00 0.29 H new ATOM 0 HB ILE A 78 -3.930 -5.642 0.787 1.00 0.33 H new ATOM 0 HG12 ILE A 78 -3.606 -7.080 -1.040 1.00 0.52 H new ATOM 0 HG13 ILE A 78 -1.989 -6.636 -0.532 1.00 0.52 H new ATOM 0 HG21 ILE A 78 -1.587 -5.655 1.580 1.00 0.47 H new ATOM 0 HG22 ILE A 78 -2.744 -5.813 2.923 1.00 0.47 H new ATOM 0 HG23 ILE A 78 -1.861 -7.242 2.336 1.00 0.47 H new ATOM 0 HD11 ILE A 78 -2.115 -9.013 -1.075 1.00 0.50 H new ATOM 0 HD12 ILE A 78 -1.756 -8.786 0.653 1.00 0.50 H new ATOM 0 HD13 ILE A 78 -3.398 -9.237 0.137 1.00 0.50 H new ATOM 259 N GLN A 79 -5.091 -7.159 4.011 1.00 0.31 N ATOM 260 CA GLN A 79 -5.695 -6.457 5.135 1.00 0.43 C ATOM 261 C GLN A 79 -4.716 -5.454 5.734 1.00 0.34 C ATOM 262 O GLN A 79 -5.112 -4.536 6.453 1.00 0.42 O ATOM 263 CB GLN A 79 -6.132 -7.443 6.208 1.00 0.64 C ATOM 264 CG GLN A 79 -6.982 -6.804 7.291 1.00 1.08 C ATOM 265 CD GLN A 79 -8.313 -6.295 6.763 1.00 1.99 C ATOM 266 OE1 GLN A 79 -8.858 -6.830 5.795 1.00 2.78 O ATOM 267 NE2 GLN A 79 -8.846 -5.260 7.391 1.00 2.43 N ATOM 0 H GLN A 79 -4.552 -7.987 4.266 1.00 0.31 H new ATOM 0 HA GLN A 79 -6.569 -5.921 4.764 1.00 0.43 H new ATOM 0 HB2 GLN A 79 -6.695 -8.252 5.742 1.00 0.64 H new ATOM 0 HB3 GLN A 79 -5.249 -7.890 6.664 1.00 0.64 H new ATOM 0 HG2 GLN A 79 -7.163 -7.531 8.082 1.00 1.08 H new ATOM 0 HG3 GLN A 79 -6.432 -5.976 7.739 1.00 1.08 H new ATOM 0 HE21 GLN A 79 -8.365 -4.844 8.188 1.00 2.43 H new ATOM 0 HE22 GLN A 79 -9.738 -4.878 7.078 1.00 2.43 H new ATOM 276 N ASP A 80 -3.437 -5.643 5.431 1.00 0.34 N ATOM 277 CA ASP A 80 -2.376 -4.805 5.975 1.00 0.33 C ATOM 278 C ASP A 80 -2.372 -3.431 5.303 1.00 0.34 C ATOM 279 O ASP A 80 -1.527 -3.140 4.454 1.00 0.37 O ATOM 280 CB ASP A 80 -1.014 -5.486 5.790 1.00 0.45 C ATOM 281 CG ASP A 80 -0.943 -6.867 6.410 1.00 0.60 C ATOM 282 OD1 ASP A 80 -1.506 -7.817 5.828 1.00 0.76 O ATOM 283 OD2 ASP A 80 -0.299 -7.012 7.468 1.00 0.77 O ATOM 0 H ASP A 80 -3.108 -6.378 4.805 1.00 0.34 H new ATOM 0 HA ASP A 80 -2.561 -4.667 7.040 1.00 0.33 H new ATOM 0 HB2 ASP A 80 -0.796 -5.562 4.725 1.00 0.45 H new ATOM 0 HB3 ASP A 80 -0.239 -4.858 6.230 1.00 0.45 H new ATOM 288 N ASP A 81 -3.324 -2.590 5.690 1.00 0.41 N ATOM 289 CA ASP A 81 -3.464 -1.256 5.111 1.00 0.52 C ATOM 290 C ASP A 81 -2.447 -0.303 5.719 1.00 0.48 C ATOM 291 O ASP A 81 -1.975 0.617 5.054 1.00 0.53 O ATOM 292 CB ASP A 81 -4.887 -0.709 5.306 1.00 0.72 C ATOM 293 CG ASP A 81 -5.206 -0.350 6.748 1.00 1.09 C ATOM 294 OD1 ASP A 81 -5.394 -1.271 7.570 1.00 1.38 O ATOM 295 OD2 ASP A 81 -5.249 0.854 7.070 1.00 1.68 O ATOM 0 H ASP A 81 -4.015 -2.809 6.407 1.00 0.41 H new ATOM 0 HA ASP A 81 -3.277 -1.337 4.040 1.00 0.52 H new ATOM 0 HB2 ASP A 81 -5.016 0.176 4.683 1.00 0.72 H new ATOM 0 HB3 ASP A 81 -5.604 -1.452 4.958 1.00 0.72 H new ATOM 300 N GLU A 82 -2.108 -0.535 6.981 1.00 0.44 N ATOM 301 CA GLU A 82 -1.057 0.232 7.648 1.00 0.52 C ATOM 302 C GLU A 82 0.261 0.005 6.914 1.00 0.40 C ATOM 303 O GLU A 82 0.954 0.947 6.526 1.00 0.52 O ATOM 304 CB GLU A 82 -0.944 -0.211 9.112 1.00 0.68 C ATOM 305 CG GLU A 82 0.196 0.433 9.889 1.00 1.52 C ATOM 306 CD GLU A 82 0.043 1.933 10.028 1.00 2.05 C ATOM 307 OE1 GLU A 82 -0.816 2.375 10.813 1.00 2.55 O ATOM 308 OE2 GLU A 82 0.763 2.674 9.329 1.00 2.65 O ATOM 0 H GLU A 82 -2.544 -1.248 7.566 1.00 0.44 H new ATOM 0 HA GLU A 82 -1.299 1.295 7.629 1.00 0.52 H new ATOM 0 HB2 GLU A 82 -1.883 0.014 9.618 1.00 0.68 H new ATOM 0 HB3 GLU A 82 -0.818 -1.293 9.141 1.00 0.68 H new ATOM 0 HG2 GLU A 82 0.251 -0.015 10.881 1.00 1.52 H new ATOM 0 HG3 GLU A 82 1.139 0.214 9.388 1.00 1.52 H new ATOM 315 N LEU A 83 0.570 -1.265 6.723 1.00 0.29 N ATOM 316 CA LEU A 83 1.710 -1.703 5.933 1.00 0.27 C ATOM 317 C LEU A 83 1.724 -1.017 4.560 1.00 0.25 C ATOM 318 O LEU A 83 2.723 -0.412 4.168 1.00 0.32 O ATOM 319 CB LEU A 83 1.615 -3.235 5.814 1.00 0.27 C ATOM 320 CG LEU A 83 2.487 -3.956 4.777 1.00 0.38 C ATOM 321 CD1 LEU A 83 1.800 -3.941 3.418 1.00 0.41 C ATOM 322 CD2 LEU A 83 3.890 -3.357 4.703 1.00 0.48 C ATOM 0 H LEU A 83 0.029 -2.034 7.118 1.00 0.29 H new ATOM 0 HA LEU A 83 2.648 -1.426 6.414 1.00 0.27 H new ATOM 0 HB2 LEU A 83 1.850 -3.656 6.791 1.00 0.27 H new ATOM 0 HB3 LEU A 83 0.576 -3.485 5.601 1.00 0.27 H new ATOM 0 HG LEU A 83 2.607 -4.993 5.092 1.00 0.38 H new ATOM 0 HD11 LEU A 83 2.426 -4.455 2.688 1.00 0.41 H new ATOM 0 HD12 LEU A 83 0.838 -4.447 3.491 1.00 0.41 H new ATOM 0 HD13 LEU A 83 1.644 -2.910 3.100 1.00 0.41 H new ATOM 0 HD21 LEU A 83 4.476 -3.895 3.958 1.00 0.48 H new ATOM 0 HD22 LEU A 83 3.823 -2.306 4.422 1.00 0.48 H new ATOM 0 HD23 LEU A 83 4.374 -3.442 5.676 1.00 0.48 H new ATOM 334 N SER A 84 0.611 -1.104 3.846 1.00 0.26 N ATOM 335 CA SER A 84 0.527 -0.573 2.497 1.00 0.36 C ATOM 336 C SER A 84 0.698 0.943 2.484 1.00 0.28 C ATOM 337 O SER A 84 1.492 1.461 1.707 1.00 0.24 O ATOM 338 CB SER A 84 -0.798 -0.976 1.853 1.00 0.55 C ATOM 339 OG SER A 84 -0.994 -0.325 0.608 1.00 0.84 O ATOM 0 H SER A 84 -0.248 -1.539 4.182 1.00 0.26 H new ATOM 0 HA SER A 84 1.343 -0.999 1.913 1.00 0.36 H new ATOM 0 HB2 SER A 84 -0.818 -2.056 1.706 1.00 0.55 H new ATOM 0 HB3 SER A 84 -1.620 -0.730 2.526 1.00 0.55 H new ATOM 0 HG SER A 84 -0.250 -0.538 0.007 1.00 0.84 H new ATOM 345 N LEU A 85 -0.021 1.642 3.359 1.00 0.28 N ATOM 346 CA LEU A 85 0.050 3.102 3.432 1.00 0.27 C ATOM 347 C LEU A 85 1.505 3.552 3.581 1.00 0.23 C ATOM 348 O LEU A 85 1.931 4.533 2.975 1.00 0.24 O ATOM 349 CB LEU A 85 -0.786 3.599 4.620 1.00 0.31 C ATOM 350 CG LEU A 85 -1.399 5.006 4.497 1.00 0.33 C ATOM 351 CD1 LEU A 85 -0.326 6.070 4.401 1.00 0.36 C ATOM 352 CD2 LEU A 85 -2.326 5.087 3.298 1.00 0.33 C ATOM 0 H LEU A 85 -0.662 1.220 4.031 1.00 0.28 H new ATOM 0 HA LEU A 85 -0.351 3.527 2.512 1.00 0.27 H new ATOM 0 HB2 LEU A 85 -1.596 2.889 4.786 1.00 0.31 H new ATOM 0 HB3 LEU A 85 -0.157 3.579 5.510 1.00 0.31 H new ATOM 0 HG LEU A 85 -1.979 5.190 5.401 1.00 0.33 H new ATOM 0 HD11 LEU A 85 -0.793 7.051 4.315 1.00 0.36 H new ATOM 0 HD12 LEU A 85 0.296 6.041 5.296 1.00 0.36 H new ATOM 0 HD13 LEU A 85 0.293 5.885 3.523 1.00 0.36 H new ATOM 0 HD21 LEU A 85 -2.747 6.090 3.231 1.00 0.33 H new ATOM 0 HD22 LEU A 85 -1.766 4.868 2.389 1.00 0.33 H new ATOM 0 HD23 LEU A 85 -3.132 4.362 3.411 1.00 0.33 H new ATOM 364 N ARG A 86 2.271 2.798 4.357 1.00 0.20 N ATOM 365 CA ARG A 86 3.665 3.141 4.617 1.00 0.19 C ATOM 366 C ARG A 86 4.520 2.902 3.380 1.00 0.16 C ATOM 367 O ARG A 86 5.381 3.715 3.035 1.00 0.20 O ATOM 368 CB ARG A 86 4.208 2.329 5.789 1.00 0.24 C ATOM 369 CG ARG A 86 3.514 2.620 7.104 1.00 0.41 C ATOM 370 CD ARG A 86 4.064 1.751 8.217 1.00 0.53 C ATOM 371 NE ARG A 86 3.371 1.976 9.480 1.00 1.09 N ATOM 372 CZ ARG A 86 3.901 1.719 10.672 1.00 1.46 C ATOM 373 NH1 ARG A 86 5.128 1.221 10.758 1.00 1.35 N ATOM 374 NH2 ARG A 86 3.202 1.954 11.774 1.00 2.37 N ATOM 0 H ARG A 86 1.953 1.945 4.818 1.00 0.20 H new ATOM 0 HA ARG A 86 3.709 4.200 4.872 1.00 0.19 H new ATOM 0 HB2 ARG A 86 4.107 1.268 5.562 1.00 0.24 H new ATOM 0 HB3 ARG A 86 5.273 2.532 5.898 1.00 0.24 H new ATOM 0 HG2 ARG A 86 3.643 3.671 7.362 1.00 0.41 H new ATOM 0 HG3 ARG A 86 2.443 2.447 6.999 1.00 0.41 H new ATOM 0 HD2 ARG A 86 3.973 0.702 7.936 1.00 0.53 H new ATOM 0 HD3 ARG A 86 5.127 1.956 8.345 1.00 0.53 H new ATOM 0 HE ARG A 86 2.424 2.353 9.447 1.00 1.09 H new ATOM 0 HH11 ARG A 86 5.664 1.036 9.910 1.00 1.35 H new ATOM 0 HH12 ARG A 86 5.535 1.024 11.672 1.00 1.35 H new ATOM 0 HH21 ARG A 86 2.257 2.332 11.708 1.00 2.37 H new ATOM 0 HH22 ARG A 86 3.609 1.757 12.688 1.00 2.37 H new ATOM 388 N ALA A 87 4.276 1.783 2.713 1.00 0.16 N ATOM 389 CA ALA A 87 4.955 1.467 1.469 1.00 0.19 C ATOM 390 C ALA A 87 4.609 2.503 0.404 1.00 0.16 C ATOM 391 O ALA A 87 5.429 2.855 -0.442 1.00 0.19 O ATOM 392 CB ALA A 87 4.561 0.071 1.021 1.00 0.25 C ATOM 0 H ALA A 87 3.607 1.075 3.017 1.00 0.16 H new ATOM 0 HA ALA A 87 6.034 1.493 1.623 1.00 0.19 H new ATOM 0 HB1 ALA A 87 5.070 -0.169 0.087 1.00 0.25 H new ATOM 0 HB2 ALA A 87 4.847 -0.651 1.786 1.00 0.25 H new ATOM 0 HB3 ALA A 87 3.483 0.029 0.868 1.00 0.25 H new ATOM 398 N LEU A 88 3.381 2.993 0.474 1.00 0.14 N ATOM 399 CA LEU A 88 2.896 4.026 -0.425 1.00 0.14 C ATOM 400 C LEU A 88 3.640 5.338 -0.205 1.00 0.15 C ATOM 401 O LEU A 88 4.143 5.935 -1.152 1.00 0.18 O ATOM 402 CB LEU A 88 1.397 4.232 -0.211 1.00 0.17 C ATOM 403 CG LEU A 88 0.472 3.385 -1.089 1.00 0.19 C ATOM 404 CD1 LEU A 88 0.412 3.953 -2.496 1.00 0.25 C ATOM 405 CD2 LEU A 88 0.920 1.935 -1.147 1.00 0.18 C ATOM 0 H LEU A 88 2.691 2.684 1.159 1.00 0.14 H new ATOM 0 HA LEU A 88 3.076 3.703 -1.450 1.00 0.14 H new ATOM 0 HB2 LEU A 88 1.167 4.022 0.834 1.00 0.17 H new ATOM 0 HB3 LEU A 88 1.166 5.283 -0.383 1.00 0.17 H new ATOM 0 HG LEU A 88 -0.520 3.417 -0.638 1.00 0.19 H new ATOM 0 HD11 LEU A 88 -0.250 3.340 -3.108 1.00 0.25 H new ATOM 0 HD12 LEU A 88 0.031 4.974 -2.460 1.00 0.25 H new ATOM 0 HD13 LEU A 88 1.411 3.954 -2.931 1.00 0.25 H new ATOM 0 HD21 LEU A 88 0.237 1.368 -1.780 1.00 0.18 H new ATOM 0 HD22 LEU A 88 1.927 1.882 -1.561 1.00 0.18 H new ATOM 0 HD23 LEU A 88 0.918 1.513 -0.142 1.00 0.18 H new ATOM 417 N GLN A 89 3.703 5.782 1.045 1.00 0.17 N ATOM 418 CA GLN A 89 4.410 7.008 1.392 1.00 0.21 C ATOM 419 C GLN A 89 5.870 6.952 0.952 1.00 0.20 C ATOM 420 O GLN A 89 6.402 7.922 0.408 1.00 0.27 O ATOM 421 CB GLN A 89 4.348 7.251 2.896 1.00 0.28 C ATOM 422 CG GLN A 89 2.945 7.462 3.437 1.00 0.83 C ATOM 423 CD GLN A 89 2.944 7.734 4.927 1.00 1.19 C ATOM 424 OE1 GLN A 89 3.826 7.276 5.654 1.00 1.95 O ATOM 425 NE2 GLN A 89 1.955 8.476 5.397 1.00 1.51 N ATOM 0 H GLN A 89 3.271 5.308 1.838 1.00 0.17 H new ATOM 0 HA GLN A 89 3.919 7.828 0.868 1.00 0.21 H new ATOM 0 HB2 GLN A 89 4.799 6.401 3.409 1.00 0.28 H new ATOM 0 HB3 GLN A 89 4.953 8.125 3.136 1.00 0.28 H new ATOM 0 HG2 GLN A 89 2.478 8.298 2.916 1.00 0.83 H new ATOM 0 HG3 GLN A 89 2.340 6.579 3.230 1.00 0.83 H new ATOM 0 HE21 GLN A 89 1.243 8.838 4.763 1.00 1.51 H new ATOM 0 HE22 GLN A 89 1.905 8.687 6.394 1.00 1.51 H new ATOM 434 N ALA A 90 6.503 5.806 1.183 1.00 0.18 N ATOM 435 CA ALA A 90 7.918 5.630 0.877 1.00 0.22 C ATOM 436 C ALA A 90 8.183 5.670 -0.625 1.00 0.23 C ATOM 437 O ALA A 90 9.249 6.101 -1.065 1.00 0.36 O ATOM 438 CB ALA A 90 8.426 4.329 1.474 1.00 0.28 C ATOM 0 H ALA A 90 6.055 4.982 1.583 1.00 0.18 H new ATOM 0 HA ALA A 90 8.460 6.463 1.325 1.00 0.22 H new ATOM 0 HB1 ALA A 90 9.484 4.209 1.239 1.00 0.28 H new ATOM 0 HB2 ALA A 90 8.295 4.350 2.556 1.00 0.28 H new ATOM 0 HB3 ALA A 90 7.864 3.493 1.056 1.00 0.28 H new ATOM 444 N THR A 91 7.215 5.223 -1.411 1.00 0.20 N ATOM 445 CA THR A 91 7.351 5.237 -2.858 1.00 0.22 C ATOM 446 C THR A 91 6.913 6.578 -3.425 1.00 0.25 C ATOM 447 O THR A 91 7.489 7.078 -4.390 1.00 0.50 O ATOM 448 CB THR A 91 6.531 4.105 -3.503 1.00 0.27 C ATOM 449 OG1 THR A 91 5.181 4.129 -3.015 1.00 0.30 O ATOM 450 CG2 THR A 91 7.158 2.761 -3.193 1.00 0.32 C ATOM 0 H THR A 91 6.330 4.847 -1.072 1.00 0.20 H new ATOM 0 HA THR A 91 8.404 5.079 -3.092 1.00 0.22 H new ATOM 0 HB THR A 91 6.524 4.256 -4.582 1.00 0.27 H new ATOM 0 HG1 THR A 91 5.137 3.669 -2.151 1.00 0.30 H new ATOM 0 HG21 THR A 91 6.568 1.969 -3.655 1.00 0.32 H new ATOM 0 HG22 THR A 91 8.174 2.734 -3.587 1.00 0.32 H new ATOM 0 HG23 THR A 91 7.183 2.612 -2.114 1.00 0.32 H new ATOM 458 N GLY A 92 5.907 7.163 -2.801 1.00 0.25 N ATOM 459 CA GLY A 92 5.359 8.411 -3.276 1.00 0.26 C ATOM 460 C GLY A 92 3.921 8.250 -3.708 1.00 0.29 C ATOM 461 O GLY A 92 3.234 9.229 -3.997 1.00 0.60 O ATOM 0 H GLY A 92 5.456 6.791 -1.965 1.00 0.25 H new ATOM 0 HA2 GLY A 92 5.422 9.162 -2.488 1.00 0.26 H new ATOM 0 HA3 GLY A 92 5.954 8.777 -4.113 1.00 0.26 H new ATOM 465 N GLY A 93 3.459 7.007 -3.724 1.00 0.19 N ATOM 466 CA GLY A 93 2.117 6.726 -4.171 1.00 0.20 C ATOM 467 C GLY A 93 2.087 5.726 -5.305 1.00 0.22 C ATOM 468 O GLY A 93 1.329 5.890 -6.262 1.00 0.37 O ATOM 0 H GLY A 93 3.994 6.189 -3.434 1.00 0.19 H new ATOM 0 HA2 GLY A 93 1.531 6.342 -3.336 1.00 0.20 H new ATOM 0 HA3 GLY A 93 1.643 7.653 -4.494 1.00 0.20 H new ATOM 472 N ASP A 94 2.908 4.688 -5.201 1.00 0.16 N ATOM 473 CA ASP A 94 2.966 3.670 -6.235 1.00 0.20 C ATOM 474 C ASP A 94 2.753 2.298 -5.626 1.00 0.19 C ATOM 475 O ASP A 94 3.545 1.833 -4.807 1.00 0.26 O ATOM 476 CB ASP A 94 4.302 3.702 -6.977 1.00 0.24 C ATOM 477 CG ASP A 94 4.237 2.915 -8.270 1.00 0.33 C ATOM 478 OD1 ASP A 94 4.505 1.697 -8.252 1.00 0.29 O ATOM 479 OD2 ASP A 94 3.884 3.509 -9.307 1.00 0.56 O ATOM 0 H ASP A 94 3.538 4.532 -4.414 1.00 0.16 H new ATOM 0 HA ASP A 94 2.173 3.879 -6.953 1.00 0.20 H new ATOM 0 HB2 ASP A 94 4.576 4.735 -7.192 1.00 0.24 H new ATOM 0 HB3 ASP A 94 5.084 3.291 -6.339 1.00 0.24 H new ATOM 484 N ILE A 95 1.664 1.670 -6.029 1.00 0.19 N ATOM 485 CA ILE A 95 1.278 0.358 -5.538 1.00 0.21 C ATOM 486 C ILE A 95 2.293 -0.709 -5.928 1.00 0.21 C ATOM 487 O ILE A 95 2.784 -1.448 -5.081 1.00 0.22 O ATOM 488 CB ILE A 95 -0.115 -0.017 -6.086 1.00 0.26 C ATOM 489 CG1 ILE A 95 -1.179 0.811 -5.379 1.00 0.27 C ATOM 490 CG2 ILE A 95 -0.403 -1.508 -5.932 1.00 0.31 C ATOM 491 CD1 ILE A 95 -1.343 0.444 -3.925 1.00 0.29 C ATOM 0 H ILE A 95 1.015 2.059 -6.713 1.00 0.19 H new ATOM 0 HA ILE A 95 1.244 0.404 -4.450 1.00 0.21 H new ATOM 0 HB ILE A 95 -0.132 0.203 -7.153 1.00 0.26 H new ATOM 0 HG12 ILE A 95 -0.919 1.867 -5.454 1.00 0.27 H new ATOM 0 HG13 ILE A 95 -2.133 0.680 -5.891 1.00 0.27 H new ATOM 0 HG21 ILE A 95 -1.393 -1.730 -6.330 1.00 0.31 H new ATOM 0 HG22 ILE A 95 0.345 -2.082 -6.479 1.00 0.31 H new ATOM 0 HG23 ILE A 95 -0.367 -1.778 -4.877 1.00 0.31 H new ATOM 0 HD11 ILE A 95 -2.115 1.069 -3.477 1.00 0.29 H new ATOM 0 HD12 ILE A 95 -1.632 -0.604 -3.845 1.00 0.29 H new ATOM 0 HD13 ILE A 95 -0.400 0.601 -3.401 1.00 0.29 H new ATOM 503 N GLN A 96 2.605 -0.769 -7.209 1.00 0.21 N ATOM 504 CA GLN A 96 3.523 -1.772 -7.740 1.00 0.25 C ATOM 505 C GLN A 96 4.902 -1.700 -7.082 1.00 0.19 C ATOM 506 O GLN A 96 5.519 -2.734 -6.815 1.00 0.23 O ATOM 507 CB GLN A 96 3.634 -1.605 -9.249 1.00 0.36 C ATOM 508 CG GLN A 96 2.395 -2.070 -9.990 1.00 0.45 C ATOM 509 CD GLN A 96 2.353 -1.589 -11.422 1.00 1.22 C ATOM 510 OE1 GLN A 96 3.388 -1.366 -12.051 1.00 1.89 O ATOM 511 NE2 GLN A 96 1.153 -1.439 -11.951 1.00 2.05 N ATOM 0 H GLN A 96 2.234 -0.130 -7.912 1.00 0.21 H new ATOM 0 HA GLN A 96 3.119 -2.758 -7.509 1.00 0.25 H new ATOM 0 HB2 GLN A 96 3.816 -0.556 -9.480 1.00 0.36 H new ATOM 0 HB3 GLN A 96 4.497 -2.165 -9.608 1.00 0.36 H new ATOM 0 HG2 GLN A 96 2.357 -3.159 -9.976 1.00 0.45 H new ATOM 0 HG3 GLN A 96 1.509 -1.713 -9.466 1.00 0.45 H new ATOM 0 HE21 GLN A 96 0.322 -1.635 -11.393 1.00 2.05 H new ATOM 0 HE22 GLN A 96 1.057 -1.127 -12.917 1.00 2.05 H new ATOM 520 N ALA A 97 5.381 -0.489 -6.826 1.00 0.19 N ATOM 521 CA ALA A 97 6.655 -0.300 -6.134 1.00 0.16 C ATOM 522 C ALA A 97 6.510 -0.596 -4.645 1.00 0.14 C ATOM 523 O ALA A 97 7.452 -1.056 -3.989 1.00 0.15 O ATOM 524 CB ALA A 97 7.165 1.116 -6.354 1.00 0.19 C ATOM 0 H ALA A 97 4.909 0.377 -7.086 1.00 0.19 H new ATOM 0 HA ALA A 97 7.382 -1.000 -6.547 1.00 0.16 H new ATOM 0 HB1 ALA A 97 8.114 1.246 -5.834 1.00 0.19 H new ATOM 0 HB2 ALA A 97 7.309 1.289 -7.420 1.00 0.19 H new ATOM 0 HB3 ALA A 97 6.438 1.829 -5.965 1.00 0.19 H new ATOM 530 N ALA A 98 5.317 -0.352 -4.115 1.00 0.15 N ATOM 531 CA ALA A 98 5.037 -0.637 -2.720 1.00 0.16 C ATOM 532 C ALA A 98 5.074 -2.133 -2.489 1.00 0.18 C ATOM 533 O ALA A 98 5.507 -2.590 -1.443 1.00 0.24 O ATOM 534 CB ALA A 98 3.689 -0.062 -2.314 1.00 0.22 C ATOM 0 H ALA A 98 4.531 0.042 -4.633 1.00 0.15 H new ATOM 0 HA ALA A 98 5.801 -0.165 -2.102 1.00 0.16 H new ATOM 0 HB1 ALA A 98 3.499 -0.287 -1.265 1.00 0.22 H new ATOM 0 HB2 ALA A 98 3.696 1.018 -2.458 1.00 0.22 H new ATOM 0 HB3 ALA A 98 2.905 -0.505 -2.928 1.00 0.22 H new ATOM 540 N LEU A 99 4.653 -2.888 -3.498 1.00 0.22 N ATOM 541 CA LEU A 99 4.655 -4.347 -3.433 1.00 0.28 C ATOM 542 C LEU A 99 6.056 -4.873 -3.162 1.00 0.27 C ATOM 543 O LEU A 99 6.230 -5.952 -2.608 1.00 0.36 O ATOM 544 CB LEU A 99 4.135 -4.948 -4.742 1.00 0.35 C ATOM 545 CG LEU A 99 2.778 -4.426 -5.217 1.00 0.74 C ATOM 546 CD1 LEU A 99 2.246 -5.276 -6.358 1.00 1.61 C ATOM 547 CD2 LEU A 99 1.784 -4.377 -4.068 1.00 1.21 C ATOM 0 H LEU A 99 4.303 -2.510 -4.378 1.00 0.22 H new ATOM 0 HA LEU A 99 3.997 -4.642 -2.616 1.00 0.28 H new ATOM 0 HB2 LEU A 99 4.870 -4.760 -5.524 1.00 0.35 H new ATOM 0 HB3 LEU A 99 4.066 -6.029 -4.622 1.00 0.35 H new ATOM 0 HG LEU A 99 2.915 -3.410 -5.586 1.00 0.74 H new ATOM 0 HD11 LEU A 99 1.280 -4.888 -6.681 1.00 1.61 H new ATOM 0 HD12 LEU A 99 2.947 -5.245 -7.192 1.00 1.61 H new ATOM 0 HD13 LEU A 99 2.129 -6.306 -6.021 1.00 1.61 H new ATOM 0 HD21 LEU A 99 0.827 -4.003 -4.431 1.00 1.21 H new ATOM 0 HD22 LEU A 99 1.651 -5.379 -3.659 1.00 1.21 H new ATOM 0 HD23 LEU A 99 2.161 -3.715 -3.289 1.00 1.21 H new ATOM 559 N GLU A 100 7.045 -4.073 -3.519 1.00 0.24 N ATOM 560 CA GLU A 100 8.436 -4.458 -3.395 1.00 0.28 C ATOM 561 C GLU A 100 8.935 -4.077 -2.015 1.00 0.32 C ATOM 562 O GLU A 100 9.652 -4.835 -1.363 1.00 0.40 O ATOM 563 CB GLU A 100 9.271 -3.779 -4.480 1.00 0.29 C ATOM 564 CG GLU A 100 8.973 -4.280 -5.881 1.00 0.35 C ATOM 565 CD GLU A 100 9.886 -3.661 -6.917 1.00 1.21 C ATOM 566 OE1 GLU A 100 10.994 -4.200 -7.134 1.00 1.22 O ATOM 567 OE2 GLU A 100 9.514 -2.631 -7.515 1.00 2.20 O ATOM 0 H GLU A 100 6.904 -3.138 -3.903 1.00 0.24 H new ATOM 0 HA GLU A 100 8.531 -5.536 -3.524 1.00 0.28 H new ATOM 0 HB2 GLU A 100 9.094 -2.704 -4.443 1.00 0.29 H new ATOM 0 HB3 GLU A 100 10.328 -3.936 -4.264 1.00 0.29 H new ATOM 0 HG2 GLU A 100 9.079 -5.364 -5.907 1.00 0.35 H new ATOM 0 HG3 GLU A 100 7.936 -4.055 -6.132 1.00 0.35 H new ATOM 574 N LEU A 101 8.525 -2.897 -1.570 1.00 0.31 N ATOM 575 CA LEU A 101 8.786 -2.453 -0.217 1.00 0.35 C ATOM 576 C LEU A 101 8.109 -3.389 0.780 1.00 0.39 C ATOM 577 O LEU A 101 8.663 -3.709 1.831 1.00 0.50 O ATOM 578 CB LEU A 101 8.277 -1.024 -0.045 1.00 0.37 C ATOM 579 CG LEU A 101 9.117 0.053 -0.728 1.00 0.74 C ATOM 580 CD1 LEU A 101 8.561 1.427 -0.408 1.00 1.41 C ATOM 581 CD2 LEU A 101 10.571 -0.047 -0.293 1.00 1.16 C ATOM 0 H LEU A 101 8.005 -2.227 -2.137 1.00 0.31 H new ATOM 0 HA LEU A 101 9.859 -2.471 -0.028 1.00 0.35 H new ATOM 0 HB2 LEU A 101 7.260 -0.969 -0.433 1.00 0.37 H new ATOM 0 HB3 LEU A 101 8.225 -0.800 1.020 1.00 0.37 H new ATOM 0 HG LEU A 101 9.072 -0.101 -1.806 1.00 0.74 H new ATOM 0 HD11 LEU A 101 9.167 2.188 -0.900 1.00 1.41 H new ATOM 0 HD12 LEU A 101 7.533 1.496 -0.764 1.00 1.41 H new ATOM 0 HD13 LEU A 101 8.583 1.586 0.670 1.00 1.41 H new ATOM 0 HD21 LEU A 101 11.154 0.728 -0.790 1.00 1.16 H new ATOM 0 HD22 LEU A 101 10.638 0.085 0.787 1.00 1.16 H new ATOM 0 HD23 LEU A 101 10.965 -1.027 -0.564 1.00 1.16 H new ATOM 593 N ILE A 102 6.912 -3.837 0.426 1.00 0.35 N ATOM 594 CA ILE A 102 6.165 -4.780 1.241 1.00 0.41 C ATOM 595 C ILE A 102 6.845 -6.141 1.240 1.00 0.49 C ATOM 596 O ILE A 102 7.069 -6.743 2.293 1.00 0.54 O ATOM 597 CB ILE A 102 4.719 -4.936 0.736 1.00 0.40 C ATOM 598 CG1 ILE A 102 3.985 -3.602 0.838 1.00 0.34 C ATOM 599 CG2 ILE A 102 3.985 -6.014 1.527 1.00 0.49 C ATOM 600 CD1 ILE A 102 2.734 -3.545 -0.007 1.00 0.36 C ATOM 0 H ILE A 102 6.435 -3.557 -0.431 1.00 0.35 H new ATOM 0 HA ILE A 102 6.140 -4.384 2.256 1.00 0.41 H new ATOM 0 HB ILE A 102 4.745 -5.244 -0.309 1.00 0.40 H new ATOM 0 HG12 ILE A 102 3.721 -3.419 1.880 1.00 0.34 H new ATOM 0 HG13 ILE A 102 4.658 -2.800 0.534 1.00 0.34 H new ATOM 0 HG21 ILE A 102 2.965 -6.108 1.154 1.00 0.49 H new ATOM 0 HG22 ILE A 102 4.503 -6.966 1.411 1.00 0.49 H new ATOM 0 HG23 ILE A 102 3.962 -5.739 2.582 1.00 0.49 H new ATOM 0 HD11 ILE A 102 2.260 -2.571 0.111 1.00 0.36 H new ATOM 0 HD12 ILE A 102 2.995 -3.698 -1.054 1.00 0.36 H new ATOM 0 HD13 ILE A 102 2.043 -4.326 0.312 1.00 0.36 H new ATOM 612 N PHE A 103 7.164 -6.606 0.040 1.00 0.54 N ATOM 613 CA PHE A 103 7.848 -7.885 -0.158 1.00 0.67 C ATOM 614 C PHE A 103 9.153 -7.951 0.640 1.00 0.69 C ATOM 615 O PHE A 103 9.481 -8.983 1.228 1.00 0.80 O ATOM 616 CB PHE A 103 8.137 -8.097 -1.648 1.00 0.82 C ATOM 617 CG PHE A 103 8.764 -9.422 -1.976 1.00 1.35 C ATOM 618 CD1 PHE A 103 7.987 -10.566 -2.086 1.00 1.43 C ATOM 619 CD2 PHE A 103 10.131 -9.526 -2.175 1.00 2.00 C ATOM 620 CE1 PHE A 103 8.564 -11.786 -2.379 1.00 1.97 C ATOM 621 CE2 PHE A 103 10.713 -10.743 -2.468 1.00 2.61 C ATOM 622 CZ PHE A 103 9.922 -11.873 -2.591 1.00 2.55 C ATOM 0 H PHE A 103 6.957 -6.110 -0.827 1.00 0.54 H new ATOM 0 HA PHE A 103 7.192 -8.677 0.203 1.00 0.67 H new ATOM 0 HB2 PHE A 103 7.204 -8.003 -2.204 1.00 0.82 H new ATOM 0 HB3 PHE A 103 8.796 -7.301 -1.995 1.00 0.82 H new ATOM 0 HD1 PHE A 103 6.919 -10.502 -1.941 1.00 1.43 H new ATOM 0 HD2 PHE A 103 10.749 -8.644 -2.100 1.00 2.00 H new ATOM 0 HE1 PHE A 103 7.950 -12.672 -2.442 1.00 1.97 H new ATOM 0 HE2 PHE A 103 11.782 -10.814 -2.601 1.00 2.61 H new ATOM 0 HZ PHE A 103 10.369 -12.821 -2.853 1.00 2.55 H new ATOM 632 N ALA A 104 9.881 -6.842 0.681 1.00 0.78 N ATOM 633 CA ALA A 104 11.162 -6.799 1.367 1.00 0.92 C ATOM 634 C ALA A 104 10.938 -6.575 2.848 1.00 1.48 C ATOM 635 O ALA A 104 11.677 -7.075 3.693 1.00 1.80 O ATOM 636 CB ALA A 104 12.047 -5.704 0.788 1.00 1.54 C ATOM 0 H ALA A 104 9.604 -5.961 0.247 1.00 0.78 H new ATOM 0 HA ALA A 104 11.671 -7.752 1.224 1.00 0.92 H new ATOM 0 HB1 ALA A 104 13.000 -5.690 1.316 1.00 1.54 H new ATOM 0 HB2 ALA A 104 12.221 -5.898 -0.270 1.00 1.54 H new ATOM 0 HB3 ALA A 104 11.554 -4.739 0.903 1.00 1.54 H new ATOM 642 N GLY A 105 9.904 -5.809 3.149 1.00 1.85 N ATOM 643 CA GLY A 105 9.517 -5.572 4.517 1.00 2.70 C ATOM 644 C GLY A 105 10.114 -4.298 5.072 1.00 2.11 C ATOM 645 O GLY A 105 9.772 -3.869 6.176 1.00 2.71 O ATOM 0 H GLY A 105 9.319 -5.341 2.457 1.00 1.85 H new ATOM 0 HA2 GLY A 105 8.430 -5.519 4.580 1.00 2.70 H new ATOM 0 HA3 GLY A 105 9.831 -6.415 5.132 1.00 2.70 H new ATOM 649 N GLY A 106 10.997 -3.685 4.297 1.00 1.17 N ATOM 650 CA GLY A 106 11.646 -2.467 4.723 1.00 1.09 C ATOM 651 C GLY A 106 10.901 -1.233 4.264 1.00 1.46 C ATOM 652 O GLY A 106 11.205 -0.673 3.211 1.00 2.04 O ATOM 0 H GLY A 106 11.276 -4.015 3.373 1.00 1.17 H new ATOM 0 HA2 GLY A 106 11.723 -2.459 5.810 1.00 1.09 H new ATOM 0 HA3 GLY A 106 12.663 -2.443 4.331 1.00 1.09 H new ATOM 656 N ALA A 107 9.910 -0.823 5.041 1.00 1.87 N ATOM 657 CA ALA A 107 9.145 0.374 4.730 1.00 2.61 C ATOM 658 C ALA A 107 9.581 1.526 5.630 1.00 3.35 C ATOM 659 O ALA A 107 9.266 1.542 6.820 1.00 3.92 O ATOM 660 CB ALA A 107 7.654 0.106 4.879 1.00 3.42 C ATOM 0 H ALA A 107 9.617 -1.302 5.892 1.00 1.87 H new ATOM 0 HA ALA A 107 9.338 0.654 3.694 1.00 2.61 H new ATOM 0 HB1 ALA A 107 7.096 1.012 4.643 1.00 3.42 H new ATOM 0 HB2 ALA A 107 7.358 -0.691 4.197 1.00 3.42 H new ATOM 0 HB3 ALA A 107 7.439 -0.195 5.904 1.00 3.42 H new ATOM 666 N PRO A 108 10.337 2.487 5.078 1.00 3.64 N ATOM 667 CA PRO A 108 10.834 3.636 5.833 1.00 4.62 C ATOM 668 C PRO A 108 9.740 4.670 6.088 1.00 5.27 C ATOM 669 O PRO A 108 8.913 4.448 6.994 1.00 5.78 O ATOM 670 CB PRO A 108 11.933 4.224 4.930 1.00 4.83 C ATOM 671 CG PRO A 108 12.071 3.281 3.776 1.00 4.05 C ATOM 672 CD PRO A 108 10.774 2.534 3.680 1.00 3.34 C ATOM 673 OXT PRO A 108 9.707 5.700 5.384 1.00 5.53 O ATOM 0 HA PRO A 108 11.195 3.348 6.820 1.00 4.62 H new ATOM 0 HB2 PRO A 108 11.663 5.223 4.587 1.00 4.83 H new ATOM 0 HB3 PRO A 108 12.874 4.317 5.472 1.00 4.83 H new ATOM 0 HG2 PRO A 108 12.275 3.824 2.853 1.00 4.05 H new ATOM 0 HG3 PRO A 108 12.903 2.595 3.933 1.00 4.05 H new ATOM 0 HD2 PRO A 108 10.053 3.050 3.046 1.00 3.34 H new ATOM 0 HD3 PRO A 108 10.909 1.536 3.262 1.00 3.34 H new TER 681 PRO A 108