USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 ASN : amide:sc= -0.697! C(o=0.86!,f=-2!) USER MOD Set 1.2: A 21 TYR OH : rot -174:sc= 1.56 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -1.39 X(o=-1.4,f=-1.2) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0.0228 X(o=0.023,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N ASP A 3 4.437 8.387 5.818 1.00 1.00 N ATOM 25 CA ASP A 3 3.252 7.632 6.190 1.00 1.00 C ATOM 26 C ASP A 3 3.051 6.485 5.199 1.00 1.00 C ATOM 27 O ASP A 3 3.414 6.599 4.029 1.00 1.00 O ATOM 28 CB ASP A 3 2.003 8.514 6.152 1.00 1.00 C ATOM 29 CG ASP A 3 1.780 9.374 7.398 1.00 1.00 C ATOM 30 OD1 ASP A 3 1.670 8.773 8.489 1.00 1.00 O ATOM 31 OD2 ASP A 3 1.724 10.611 7.232 1.00 1.00 O ATOM 0 HA ASP A 3 3.397 7.255 7.202 1.00 1.00 H new ATOM 0 HB2 ASP A 3 2.066 9.169 5.283 1.00 1.00 H new ATOM 0 HB3 ASP A 3 1.131 7.876 6.008 1.00 1.00 H new ATOM 36 N TYR A 4 2.474 5.404 5.703 1.00 1.00 N ATOM 37 CA TYR A 4 2.220 4.236 4.876 1.00 1.00 C ATOM 38 C TYR A 4 1.504 3.145 5.674 1.00 1.00 C ATOM 39 O TYR A 4 0.923 3.417 6.723 1.00 1.00 O ATOM 40 CB TYR A 4 3.594 3.718 4.445 1.00 1.00 C ATOM 41 CG TYR A 4 4.643 3.737 5.558 1.00 1.00 C ATOM 42 CD1 TYR A 4 4.643 2.752 6.524 1.00 1.00 C ATOM 43 CD2 TYR A 4 5.591 4.740 5.595 1.00 1.00 C ATOM 44 CE1 TYR A 4 5.631 2.770 7.571 1.00 1.00 C ATOM 45 CE2 TYR A 4 6.579 4.758 6.643 1.00 1.00 C ATOM 46 CZ TYR A 4 6.550 3.772 7.579 1.00 1.00 C ATOM 47 OH TYR A 4 7.483 3.789 8.569 1.00 1.00 O ATOM 0 H TYR A 4 2.175 5.312 6.674 1.00 1.00 H new ATOM 0 HA TYR A 4 1.586 4.496 4.028 1.00 1.00 H new ATOM 0 HB2 TYR A 4 3.487 2.697 4.078 1.00 1.00 H new ATOM 0 HB3 TYR A 4 3.953 4.321 3.611 1.00 1.00 H new ATOM 0 HD1 TYR A 4 3.902 1.967 6.495 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.592 5.511 4.838 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.642 2.005 8.333 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.326 5.537 6.684 1.00 1.00 H new ATOM 0 HH TYR A 4 8.075 4.561 8.448 1.00 1.00 H new ATOM 57 N GLU A 5 1.570 1.931 5.146 1.00 1.00 N ATOM 58 CA GLU A 5 0.935 0.797 5.795 1.00 1.00 C ATOM 59 C GLU A 5 1.410 -0.512 5.162 1.00 1.00 C ATOM 60 O GLU A 5 0.803 -1.001 4.210 1.00 1.00 O ATOM 61 CB GLU A 5 -0.590 0.914 5.735 1.00 1.00 C ATOM 62 CG GLU A 5 -1.156 1.390 7.075 1.00 1.00 C ATOM 63 CD GLU A 5 -1.585 0.204 7.941 1.00 1.00 C ATOM 64 OE1 GLU A 5 -0.676 -0.516 8.407 1.00 1.00 O ATOM 65 OE2 GLU A 5 -2.812 0.045 8.119 1.00 1.00 O ATOM 0 H GLU A 5 2.054 1.708 4.276 1.00 1.00 H new ATOM 0 HA GLU A 5 1.225 0.795 6.846 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.874 1.612 4.947 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -1.023 -0.052 5.476 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -0.405 1.978 7.603 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -2.009 2.046 6.901 1.00 1.00 H new ATOM 72 N ASP A 6 2.491 -1.042 5.715 1.00 1.00 N ATOM 73 CA ASP A 6 3.054 -2.285 5.216 1.00 1.00 C ATOM 74 C ASP A 6 2.261 -3.464 5.784 1.00 1.00 C ATOM 75 O ASP A 6 2.446 -3.841 6.940 1.00 1.00 O ATOM 76 CB ASP A 6 4.513 -2.442 5.651 1.00 1.00 C ATOM 77 CG ASP A 6 5.535 -1.746 4.750 1.00 1.00 C ATOM 78 OD1 ASP A 6 5.638 -2.168 3.578 1.00 1.00 O ATOM 79 OD2 ASP A 6 6.189 -0.808 5.254 1.00 1.00 O ATOM 0 H ASP A 6 2.992 -0.633 6.504 1.00 1.00 H new ATOM 0 HA ASP A 6 3.002 -2.266 4.127 1.00 1.00 H new ATOM 0 HB2 ASP A 6 4.619 -2.052 6.663 1.00 1.00 H new ATOM 0 HB3 ASP A 6 4.752 -3.505 5.692 1.00 1.00 H new ATOM 84 N ARG A 7 1.396 -4.013 4.945 1.00 1.00 N ATOM 85 CA ARG A 7 0.574 -5.141 5.349 1.00 1.00 C ATOM 86 C ARG A 7 0.005 -5.851 4.119 1.00 1.00 C ATOM 87 O ARG A 7 0.453 -6.940 3.763 1.00 1.00 O ATOM 88 CB ARG A 7 -0.578 -4.689 6.248 1.00 1.00 C ATOM 89 CG ARG A 7 -0.358 -5.143 7.692 1.00 1.00 C ATOM 90 CD ARG A 7 -1.152 -4.273 8.668 1.00 1.00 C ATOM 91 NE ARG A 7 -0.323 -3.135 9.123 1.00 1.00 N ATOM 92 CZ ARG A 7 0.789 -3.264 9.860 1.00 1.00 C ATOM 93 NH1 ARG A 7 1.049 -4.420 10.485 1.00 1.00 N ATOM 94 NH2 ARG A 7 1.641 -2.235 9.972 1.00 1.00 N ATOM 0 H ARG A 7 1.246 -3.698 3.987 1.00 1.00 H new ATOM 0 HA ARG A 7 1.207 -5.829 5.909 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.666 -3.603 6.214 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.517 -5.097 5.874 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.660 -6.185 7.799 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.703 -5.092 7.935 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -2.057 -3.904 8.185 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.468 -4.869 9.525 1.00 1.00 H new ATOM 0 HE ARG A 7 -0.616 -2.194 8.859 1.00 1.00 H new ATOM 0 HH11 ARG A 7 0.401 -5.203 10.400 1.00 1.00 H new ATOM 0 HH12 ARG A 7 1.895 -4.517 11.046 1.00 1.00 H new ATOM 0 HH21 ARG A 7 1.443 -1.355 9.497 1.00 1.00 H new ATOM 0 HH22 ARG A 7 2.487 -2.332 10.533 1.00 1.00 H new ATOM 108 N TYR A 8 -0.975 -5.205 3.503 1.00 1.00 N ATOM 109 CA TYR A 8 -1.610 -5.760 2.321 1.00 1.00 C ATOM 110 C TYR A 8 -0.653 -6.687 1.568 1.00 1.00 C ATOM 111 O TYR A 8 0.279 -6.223 0.913 1.00 1.00 O ATOM 112 CB TYR A 8 -1.954 -4.567 1.427 1.00 1.00 C ATOM 113 CG TYR A 8 -3.429 -4.494 1.027 1.00 1.00 C ATOM 114 CD1 TYR A 8 -3.976 -5.475 0.224 1.00 1.00 C ATOM 115 CD2 TYR A 8 -4.213 -3.448 1.469 1.00 1.00 C ATOM 116 CE1 TYR A 8 -5.364 -5.406 -0.153 1.00 1.00 C ATOM 117 CE2 TYR A 8 -5.601 -3.379 1.092 1.00 1.00 C ATOM 118 CZ TYR A 8 -6.108 -4.361 0.300 1.00 1.00 C ATOM 119 OH TYR A 8 -7.419 -4.296 -0.056 1.00 1.00 O ATOM 0 H TYR A 8 -1.344 -4.302 3.801 1.00 1.00 H new ATOM 0 HA TYR A 8 -2.489 -6.343 2.596 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -1.683 -3.647 1.946 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -1.345 -4.615 0.524 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -3.363 -6.294 -0.121 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -3.786 -2.681 2.098 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -5.804 -6.166 -0.781 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -6.225 -2.565 1.431 1.00 1.00 H new ATOM 0 HH TYR A 8 -7.826 -3.498 0.340 1.00 1.00 H new ATOM 129 N TYR A 9 -0.917 -7.980 1.687 1.00 1.00 N ATOM 130 CA TYR A 9 -0.090 -8.976 1.026 1.00 1.00 C ATOM 131 C TYR A 9 0.248 -8.547 -0.403 1.00 1.00 C ATOM 132 O TYR A 9 -0.616 -8.556 -1.278 1.00 1.00 O ATOM 133 CB TYR A 9 -0.929 -10.255 0.977 1.00 1.00 C ATOM 134 CG TYR A 9 -2.434 -10.018 1.124 1.00 1.00 C ATOM 135 CD1 TYR A 9 -2.973 -9.758 2.367 1.00 1.00 C ATOM 136 CD2 TYR A 9 -3.251 -10.064 0.013 1.00 1.00 C ATOM 137 CE1 TYR A 9 -4.389 -9.535 2.505 1.00 1.00 C ATOM 138 CE2 TYR A 9 -4.667 -9.842 0.151 1.00 1.00 C ATOM 139 CZ TYR A 9 -5.166 -9.588 1.391 1.00 1.00 C ATOM 140 OH TYR A 9 -6.504 -9.378 1.521 1.00 1.00 O ATOM 0 H TYR A 9 -1.691 -8.361 2.231 1.00 1.00 H new ATOM 0 HA TYR A 9 0.849 -9.112 1.562 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -0.742 -10.764 0.031 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -0.598 -10.925 1.770 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -2.333 -9.722 3.236 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -2.828 -10.267 -0.960 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -4.824 -9.330 3.472 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -5.318 -9.876 -0.710 1.00 1.00 H new ATOM 0 HH TYR A 9 -6.933 -9.445 0.642 1.00 1.00 H new ATOM 150 N ARG A 10 1.507 -8.181 -0.595 1.00 1.00 N ATOM 151 CA ARG A 10 1.970 -7.750 -1.903 1.00 1.00 C ATOM 152 C ARG A 10 2.269 -8.962 -2.787 1.00 1.00 C ATOM 153 O ARG A 10 3.331 -9.572 -2.672 1.00 1.00 O ATOM 154 CB ARG A 10 3.230 -6.890 -1.785 1.00 1.00 C ATOM 155 CG ARG A 10 2.921 -5.554 -1.106 1.00 1.00 C ATOM 156 CD ARG A 10 3.243 -5.611 0.389 1.00 1.00 C ATOM 157 NE ARG A 10 3.572 -4.257 0.887 1.00 1.00 N ATOM 158 CZ ARG A 10 2.661 -3.306 1.136 1.00 1.00 C ATOM 159 NH1 ARG A 10 1.360 -3.555 0.933 1.00 1.00 N ATOM 160 NH2 ARG A 10 3.050 -2.106 1.588 1.00 1.00 N ATOM 0 H ARG A 10 2.221 -8.174 0.134 1.00 1.00 H new ATOM 0 HA ARG A 10 1.177 -7.154 -2.355 1.00 1.00 H new ATOM 0 HB2 ARG A 10 3.988 -7.426 -1.213 1.00 1.00 H new ATOM 0 HB3 ARG A 10 3.646 -6.710 -2.776 1.00 1.00 H new ATOM 0 HG2 ARG A 10 3.501 -4.760 -1.577 1.00 1.00 H new ATOM 0 HG3 ARG A 10 1.869 -5.306 -1.246 1.00 1.00 H new ATOM 0 HD2 ARG A 10 2.391 -6.012 0.938 1.00 1.00 H new ATOM 0 HD3 ARG A 10 4.081 -6.285 0.564 1.00 1.00 H new ATOM 0 HE ARG A 10 4.554 -4.033 1.051 1.00 1.00 H new ATOM 0 HH11 ARG A 10 1.063 -4.468 0.589 1.00 1.00 H new ATOM 0 HH12 ARG A 10 0.667 -2.831 1.122 1.00 1.00 H new ATOM 0 HH21 ARG A 10 4.040 -1.916 1.743 1.00 1.00 H new ATOM 0 HH22 ARG A 10 2.356 -1.383 1.777 1.00 1.00 H new ATOM 174 N GLU A 11 1.313 -9.276 -3.649 1.00 1.00 N ATOM 175 CA GLU A 11 1.460 -10.405 -4.552 1.00 1.00 C ATOM 176 C GLU A 11 1.660 -9.913 -5.987 1.00 1.00 C ATOM 177 O GLU A 11 2.735 -10.081 -6.560 1.00 1.00 O ATOM 178 CB GLU A 11 0.257 -11.344 -4.456 1.00 1.00 C ATOM 179 CG GLU A 11 -0.663 -10.941 -3.302 1.00 1.00 C ATOM 180 CD GLU A 11 -0.172 -11.532 -1.978 1.00 1.00 C ATOM 181 OE1 GLU A 11 0.929 -11.126 -1.549 1.00 1.00 O ATOM 182 OE2 GLU A 11 -0.910 -12.376 -1.425 1.00 1.00 O ATOM 0 H GLU A 11 0.433 -8.768 -3.741 1.00 1.00 H new ATOM 0 HA GLU A 11 2.344 -10.970 -4.256 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -0.299 -11.325 -5.393 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.601 -12.368 -4.311 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.703 -9.854 -3.227 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -1.678 -11.285 -3.504 1.00 1.00 H new ATOM 189 N ASN A 12 0.607 -9.317 -6.526 1.00 1.00 N ATOM 190 CA ASN A 12 0.653 -8.800 -7.884 1.00 1.00 C ATOM 191 C ASN A 12 -0.759 -8.407 -8.323 1.00 1.00 C ATOM 192 O ASN A 12 -1.072 -7.222 -8.430 1.00 1.00 O ATOM 193 CB ASN A 12 1.174 -9.858 -8.858 1.00 1.00 C ATOM 194 CG ASN A 12 0.637 -9.615 -10.270 1.00 1.00 C ATOM 195 OD1 ASN A 12 0.670 -8.513 -10.793 1.00 1.00 O ATOM 196 ND2 ASN A 12 0.143 -10.702 -10.855 1.00 1.00 N ATOM 0 H ASN A 12 -0.283 -9.180 -6.047 1.00 1.00 H new ATOM 0 HA ASN A 12 1.322 -7.939 -7.895 1.00 1.00 H new ATOM 0 HB2 ASN A 12 2.264 -9.840 -8.871 1.00 1.00 H new ATOM 0 HB3 ASN A 12 0.876 -10.849 -8.517 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -0.239 -10.644 -11.799 1.00 1.00 H new ATOM 0 HD22 ASN A 12 0.146 -11.594 -10.360 1.00 1.00 H new ATOM 203 N MET A 13 -1.573 -9.423 -8.567 1.00 1.00 N ATOM 204 CA MET A 13 -2.944 -9.199 -8.992 1.00 1.00 C ATOM 205 C MET A 13 -3.727 -8.424 -7.931 1.00 1.00 C ATOM 206 O MET A 13 -3.146 -7.915 -6.974 1.00 1.00 O ATOM 207 CB MET A 13 -3.626 -10.544 -9.250 1.00 1.00 C ATOM 208 CG MET A 13 -2.741 -11.452 -10.106 1.00 1.00 C ATOM 209 SD MET A 13 -3.669 -12.880 -10.641 1.00 1.00 S ATOM 210 CE MET A 13 -2.618 -13.454 -11.965 1.00 1.00 C ATOM 0 H MET A 13 -1.309 -10.404 -8.478 1.00 1.00 H new ATOM 0 HA MET A 13 -2.928 -8.609 -9.908 1.00 1.00 H new ATOM 0 HB2 MET A 13 -3.844 -11.033 -8.301 1.00 1.00 H new ATOM 0 HB3 MET A 13 -4.580 -10.382 -9.752 1.00 1.00 H new ATOM 0 HG2 MET A 13 -2.372 -10.902 -10.972 1.00 1.00 H new ATOM 0 HG3 MET A 13 -1.869 -11.768 -9.534 1.00 1.00 H new ATOM 0 HE1 MET A 13 -3.053 -14.347 -12.413 1.00 1.00 H new ATOM 0 HE2 MET A 13 -2.528 -12.675 -12.722 1.00 1.00 H new ATOM 0 HE3 MET A 13 -1.630 -13.691 -11.569 1.00 1.00 H new ATOM 220 N TYR A 14 -5.035 -8.358 -8.137 1.00 1.00 N ATOM 221 CA TYR A 14 -5.904 -7.653 -7.210 1.00 1.00 C ATOM 222 C TYR A 14 -5.841 -8.280 -5.816 1.00 1.00 C ATOM 223 O TYR A 14 -6.764 -8.981 -5.404 1.00 1.00 O ATOM 224 CB TYR A 14 -7.322 -7.807 -7.762 1.00 1.00 C ATOM 225 CG TYR A 14 -8.385 -7.046 -6.967 1.00 1.00 C ATOM 226 CD1 TYR A 14 -8.033 -6.365 -5.820 1.00 1.00 C ATOM 227 CD2 TYR A 14 -9.697 -7.041 -7.397 1.00 1.00 C ATOM 228 CE1 TYR A 14 -9.033 -5.649 -5.071 1.00 1.00 C ATOM 229 CE2 TYR A 14 -10.697 -6.324 -6.649 1.00 1.00 C ATOM 230 CZ TYR A 14 -10.316 -5.664 -5.523 1.00 1.00 C ATOM 231 OH TYR A 14 -11.261 -4.988 -4.816 1.00 1.00 O ATOM 0 H TYR A 14 -5.513 -8.781 -8.932 1.00 1.00 H new ATOM 0 HA TYR A 14 -5.602 -6.610 -7.118 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -7.338 -7.460 -8.795 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -7.582 -8.865 -7.777 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -7.007 -6.369 -5.484 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -9.973 -7.575 -8.294 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -8.770 -5.112 -4.171 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -11.727 -6.311 -6.975 1.00 1.00 H new ATOM 0 HH TYR A 14 -12.131 -5.085 -5.256 1.00 1.00 H new ATOM 241 N ARG A 15 -4.743 -8.005 -5.127 1.00 1.00 N ATOM 242 CA ARG A 15 -4.548 -8.533 -3.788 1.00 1.00 C ATOM 243 C ARG A 15 -4.183 -7.405 -2.820 1.00 1.00 C ATOM 244 O ARG A 15 -4.190 -7.598 -1.605 1.00 1.00 O ATOM 245 CB ARG A 15 -3.442 -9.590 -3.768 1.00 1.00 C ATOM 246 CG ARG A 15 -3.991 -10.966 -4.150 1.00 1.00 C ATOM 247 CD ARG A 15 -4.288 -11.803 -2.905 1.00 1.00 C ATOM 248 NE ARG A 15 -4.709 -13.166 -3.299 1.00 1.00 N ATOM 249 CZ ARG A 15 -4.102 -14.288 -2.888 1.00 1.00 C ATOM 250 NH1 ARG A 15 -3.071 -14.218 -2.035 1.00 1.00 N ATOM 251 NH2 ARG A 15 -4.527 -15.480 -3.330 1.00 1.00 N ATOM 0 H ARG A 15 -3.979 -7.423 -5.471 1.00 1.00 H new ATOM 0 HA ARG A 15 -5.484 -8.996 -3.475 1.00 1.00 H new ATOM 0 HB2 ARG A 15 -2.650 -9.306 -4.461 1.00 1.00 H new ATOM 0 HB3 ARG A 15 -2.996 -9.636 -2.775 1.00 1.00 H new ATOM 0 HG2 ARG A 15 -4.901 -10.848 -4.739 1.00 1.00 H new ATOM 0 HG3 ARG A 15 -3.270 -11.487 -4.779 1.00 1.00 H new ATOM 0 HD2 ARG A 15 -3.402 -11.856 -2.273 1.00 1.00 H new ATOM 0 HD3 ARG A 15 -5.072 -11.328 -2.316 1.00 1.00 H new ATOM 0 HE ARG A 15 -5.511 -13.257 -3.922 1.00 1.00 H new ATOM 0 HH11 ARG A 15 -2.748 -13.311 -1.698 1.00 1.00 H new ATOM 0 HH12 ARG A 15 -2.609 -15.072 -1.722 1.00 1.00 H new ATOM 0 HH21 ARG A 15 -5.312 -15.533 -3.979 1.00 1.00 H new ATOM 0 HH22 ARG A 15 -4.065 -16.334 -3.017 1.00 1.00 H new ATOM 265 N TYR A 16 -3.872 -6.252 -3.395 1.00 1.00 N ATOM 266 CA TYR A 16 -3.505 -5.094 -2.599 1.00 1.00 C ATOM 267 C TYR A 16 -3.366 -3.848 -3.476 1.00 1.00 C ATOM 268 O TYR A 16 -3.021 -3.947 -4.653 1.00 1.00 O ATOM 269 CB TYR A 16 -2.145 -5.421 -1.980 1.00 1.00 C ATOM 270 CG TYR A 16 -0.954 -4.879 -2.773 1.00 1.00 C ATOM 271 CD1 TYR A 16 -0.603 -5.460 -3.974 1.00 1.00 C ATOM 272 CD2 TYR A 16 -0.230 -3.809 -2.286 1.00 1.00 C ATOM 273 CE1 TYR A 16 0.518 -4.951 -4.720 1.00 1.00 C ATOM 274 CE2 TYR A 16 0.891 -3.300 -3.032 1.00 1.00 C ATOM 275 CZ TYR A 16 1.210 -3.895 -4.212 1.00 1.00 C ATOM 276 OH TYR A 16 2.269 -3.414 -4.917 1.00 1.00 O ATOM 0 H TYR A 16 -3.867 -6.096 -4.403 1.00 1.00 H new ATOM 0 HA TYR A 16 -4.267 -4.888 -1.848 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -2.110 -5.015 -0.969 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -2.048 -6.503 -1.892 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -1.169 -6.297 -4.355 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -0.505 -3.354 -1.346 1.00 1.00 H new ATOM 0 HE1 TYR A 16 0.803 -5.397 -5.661 1.00 1.00 H new ATOM 0 HE2 TYR A 16 1.466 -2.464 -2.662 1.00 1.00 H new ATOM 0 HH TYR A 16 2.667 -2.659 -4.435 1.00 1.00 H new ATOM 286 N PRO A 17 -3.650 -2.672 -2.854 1.00 1.00 N ATOM 287 CA PRO A 17 -3.560 -1.408 -3.565 1.00 1.00 C ATOM 288 C PRO A 17 -2.101 -0.992 -3.761 1.00 1.00 C ATOM 289 O PRO A 17 -1.521 -1.231 -4.819 1.00 1.00 O ATOM 290 CB PRO A 17 -4.350 -0.423 -2.718 1.00 1.00 C ATOM 291 CG PRO A 17 -4.460 -1.054 -1.339 1.00 1.00 C ATOM 292 CD PRO A 17 -4.062 -2.516 -1.462 1.00 1.00 C ATOM 0 HA PRO A 17 -3.969 -1.463 -4.574 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.845 0.541 -2.667 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -5.337 -0.244 -3.145 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -3.810 -0.540 -0.631 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.478 -0.966 -0.959 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.250 -2.764 -0.778 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.896 -3.175 -1.219 1.00 1.00 H new ATOM 300 N ASN A 18 -1.550 -0.377 -2.725 1.00 1.00 N ATOM 301 CA ASN A 18 -0.170 0.075 -2.771 1.00 1.00 C ATOM 302 C ASN A 18 0.272 0.492 -1.367 1.00 1.00 C ATOM 303 O ASN A 18 1.014 -0.232 -0.705 1.00 1.00 O ATOM 304 CB ASN A 18 -0.016 1.285 -3.694 1.00 1.00 C ATOM 305 CG ASN A 18 -1.376 1.748 -4.222 1.00 1.00 C ATOM 306 OD1 ASN A 18 -2.187 2.315 -3.509 1.00 1.00 O ATOM 307 ND2 ASN A 18 -1.578 1.476 -5.507 1.00 1.00 N ATOM 0 H ASN A 18 -2.034 -0.181 -1.849 1.00 1.00 H new ATOM 0 HA ASN A 18 0.441 -0.745 -3.148 1.00 1.00 H new ATOM 0 HB2 ASN A 18 0.465 2.100 -3.154 1.00 1.00 H new ATOM 0 HB3 ASN A 18 0.635 1.029 -4.530 1.00 1.00 H new ATOM 0 HD21 ASN A 18 -2.455 1.745 -5.954 1.00 1.00 H new ATOM 0 HD22 ASN A 18 -0.856 0.998 -6.047 1.00 1.00 H new ATOM 314 N GLN A 19 -0.203 1.658 -0.954 1.00 1.00 N ATOM 315 CA GLN A 19 0.134 2.181 0.360 1.00 1.00 C ATOM 316 C GLN A 19 1.647 2.376 0.481 1.00 1.00 C ATOM 317 O GLN A 19 2.224 2.136 1.541 1.00 1.00 O ATOM 318 CB GLN A 19 -0.391 1.264 1.466 1.00 1.00 C ATOM 319 CG GLN A 19 -1.720 0.622 1.061 1.00 1.00 C ATOM 320 CD GLN A 19 -2.475 0.104 2.287 1.00 1.00 C ATOM 321 OE1 GLN A 19 -3.601 0.485 2.561 1.00 1.00 O ATOM 322 NE2 GLN A 19 -1.794 -0.783 3.007 1.00 1.00 N ATOM 0 H GLN A 19 -0.818 2.256 -1.506 1.00 1.00 H new ATOM 0 HA GLN A 19 -0.348 3.151 0.479 1.00 1.00 H new ATOM 0 HB2 GLN A 19 0.343 0.487 1.678 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.524 1.835 2.385 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -2.334 1.351 0.533 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -1.535 -0.200 0.369 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -0.854 -1.058 2.721 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -2.211 -1.188 3.845 1.00 1.00 H new ATOM 331 N VAL A 20 2.246 2.809 -0.618 1.00 1.00 N ATOM 332 CA VAL A 20 3.680 3.039 -0.648 1.00 1.00 C ATOM 333 C VAL A 20 3.974 4.295 -1.471 1.00 1.00 C ATOM 334 O VAL A 20 4.285 4.205 -2.658 1.00 1.00 O ATOM 335 CB VAL A 20 4.399 1.796 -1.177 1.00 1.00 C ATOM 336 CG1 VAL A 20 4.435 0.692 -0.118 1.00 1.00 C ATOM 337 CG2 VAL A 20 3.750 1.296 -2.469 1.00 1.00 C ATOM 0 H VAL A 20 1.764 3.007 -1.495 1.00 1.00 H new ATOM 0 HA VAL A 20 4.059 3.214 0.359 1.00 1.00 H new ATOM 0 HB VAL A 20 5.428 2.075 -1.405 1.00 1.00 H new ATOM 0 HG11 VAL A 20 4.951 -0.180 -0.519 1.00 1.00 H new ATOM 0 HG12 VAL A 20 4.963 1.052 0.765 1.00 1.00 H new ATOM 0 HG13 VAL A 20 3.416 0.417 0.155 1.00 1.00 H new ATOM 0 HG21 VAL A 20 4.280 0.412 -2.824 1.00 1.00 H new ATOM 0 HG22 VAL A 20 2.707 1.042 -2.278 1.00 1.00 H new ATOM 0 HG23 VAL A 20 3.800 2.078 -3.227 1.00 1.00 H new ATOM 347 N TYR A 21 3.865 5.437 -0.808 1.00 1.00 N ATOM 348 CA TYR A 21 4.116 6.709 -1.463 1.00 1.00 C ATOM 349 C TYR A 21 3.874 7.877 -0.505 1.00 1.00 C ATOM 350 O TYR A 21 3.620 7.669 0.681 1.00 1.00 O ATOM 351 CB TYR A 21 3.112 6.795 -2.615 1.00 1.00 C ATOM 352 CG TYR A 21 1.795 6.065 -2.349 1.00 1.00 C ATOM 353 CD1 TYR A 21 1.222 6.111 -1.094 1.00 1.00 C ATOM 354 CD2 TYR A 21 1.179 5.359 -3.363 1.00 1.00 C ATOM 355 CE1 TYR A 21 -0.019 5.424 -0.843 1.00 1.00 C ATOM 356 CE2 TYR A 21 -0.061 4.672 -3.112 1.00 1.00 C ATOM 357 CZ TYR A 21 -0.599 4.738 -1.864 1.00 1.00 C ATOM 358 OH TYR A 21 -1.770 4.089 -1.627 1.00 1.00 O ATOM 0 H TYR A 21 3.606 5.508 0.176 1.00 1.00 H new ATOM 0 HA TYR A 21 5.150 6.768 -1.803 1.00 1.00 H new ATOM 0 HB2 TYR A 21 2.899 7.844 -2.820 1.00 1.00 H new ATOM 0 HB3 TYR A 21 3.570 6.381 -3.514 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.704 6.662 -0.300 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.627 5.322 -4.345 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.478 5.453 0.134 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -0.553 4.117 -3.897 1.00 1.00 H new ATOM 0 HH TYR A 21 -2.019 3.565 -2.417 1.00 1.00 H new ATOM 368 N TYR A 22 3.961 9.080 -1.054 1.00 1.00 N ATOM 369 CA TYR A 22 3.755 10.280 -0.262 1.00 1.00 C ATOM 370 C TYR A 22 2.358 10.860 -0.498 1.00 1.00 C ATOM 371 O TYR A 22 2.215 12.050 -0.774 1.00 1.00 O ATOM 372 CB TYR A 22 4.800 11.288 -0.744 1.00 1.00 C ATOM 373 CG TYR A 22 5.101 11.204 -2.242 1.00 1.00 C ATOM 374 CD1 TYR A 22 4.111 11.482 -3.162 1.00 1.00 C ATOM 375 CD2 TYR A 22 6.364 10.850 -2.673 1.00 1.00 C ATOM 376 CE1 TYR A 22 4.394 11.403 -4.571 1.00 1.00 C ATOM 377 CE2 TYR A 22 6.647 10.771 -4.082 1.00 1.00 C ATOM 378 CZ TYR A 22 5.649 11.051 -4.962 1.00 1.00 C ATOM 379 OH TYR A 22 5.917 10.976 -6.293 1.00 1.00 O ATOM 0 H TYR A 22 4.171 9.249 -2.038 1.00 1.00 H new ATOM 0 HA TYR A 22 3.847 10.058 0.801 1.00 1.00 H new ATOM 0 HB2 TYR A 22 4.454 12.295 -0.509 1.00 1.00 H new ATOM 0 HB3 TYR A 22 5.725 11.131 -0.189 1.00 1.00 H new ATOM 0 HD1 TYR A 22 3.123 11.759 -2.825 1.00 1.00 H new ATOM 0 HD2 TYR A 22 7.139 10.632 -1.953 1.00 1.00 H new ATOM 0 HE1 TYR A 22 3.628 11.618 -5.301 1.00 1.00 H new ATOM 0 HE2 TYR A 22 7.631 10.495 -4.433 1.00 1.00 H new ATOM 0 HH TYR A 22 6.852 10.715 -6.424 1.00 1.00 H new ATOM 389 N ARG A 23 1.364 9.991 -0.381 1.00 1.00 N ATOM 390 CA ARG A 23 -0.015 10.402 -0.579 1.00 1.00 C ATOM 391 C ARG A 23 -0.776 10.360 0.748 1.00 1.00 C ATOM 392 O ARG A 23 -1.594 11.235 1.026 1.00 1.00 O ATOM 393 CB ARG A 23 -0.720 9.497 -1.592 1.00 1.00 C ATOM 394 CG ARG A 23 -0.824 10.180 -2.957 1.00 1.00 C ATOM 395 CD ARG A 23 0.000 9.434 -4.008 1.00 1.00 C ATOM 396 NE ARG A 23 -0.594 8.104 -4.267 1.00 1.00 N ATOM 397 CZ ARG A 23 -1.711 7.906 -4.981 1.00 1.00 C ATOM 398 NH1 ARG A 23 -2.286 8.932 -5.623 1.00 1.00 N ATOM 399 NH2 ARG A 23 -2.252 6.682 -5.054 1.00 1.00 N ATOM 0 H ARG A 23 1.487 9.005 -0.152 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.005 11.421 -0.965 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.172 8.560 -1.691 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.717 9.247 -1.230 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -1.868 10.220 -3.269 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -0.475 11.210 -2.880 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.035 10.012 -4.932 1.00 1.00 H new ATOM 0 HD3 ARG A 23 1.028 9.321 -3.663 1.00 1.00 H new ATOM 0 HE ARG A 23 -0.124 7.287 -3.878 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -1.874 9.863 -5.568 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -3.136 8.782 -6.166 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -1.814 5.901 -4.566 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -3.102 6.532 -5.597 1.00 1.00 H new ATOM 413 N PRO A 24 -0.473 9.305 1.552 1.00 1.00 N ATOM 414 CA PRO A 24 -1.119 9.138 2.842 1.00 1.00 C ATOM 415 C PRO A 24 -0.560 10.126 3.868 1.00 1.00 C ATOM 416 O PRO A 24 -0.803 9.987 5.066 1.00 1.00 O ATOM 417 CB PRO A 24 -0.873 7.686 3.220 1.00 1.00 C ATOM 418 CG PRO A 24 0.290 7.223 2.357 1.00 1.00 C ATOM 419 CD PRO A 24 0.491 8.249 1.254 1.00 1.00 C ATOM 0 HA PRO A 24 -2.187 9.352 2.808 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -0.635 7.593 4.280 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -1.760 7.079 3.038 1.00 1.00 H new ATOM 0 HG2 PRO A 24 1.195 7.125 2.957 1.00 1.00 H new ATOM 0 HG3 PRO A 24 0.082 6.241 1.932 1.00 1.00 H new ATOM 0 HD2 PRO A 24 1.511 8.633 1.251 1.00 1.00 H new ATOM 0 HD3 PRO A 24 0.311 7.814 0.271 1.00 1.00 H new ATOM 427 N VAL A 25 0.179 11.102 3.360 1.00 1.00 N ATOM 428 CA VAL A 25 0.775 12.112 4.218 1.00 1.00 C ATOM 429 C VAL A 25 -0.201 13.280 4.376 1.00 1.00 C ATOM 430 O VAL A 25 -0.073 14.079 5.302 1.00 1.00 O ATOM 431 CB VAL A 25 2.133 12.540 3.657 1.00 1.00 C ATOM 432 CG1 VAL A 25 3.095 11.352 3.586 1.00 1.00 C ATOM 433 CG2 VAL A 25 1.976 13.202 2.287 1.00 1.00 C ATOM 0 H VAL A 25 0.378 11.215 2.366 1.00 1.00 H new ATOM 0 HA VAL A 25 0.962 11.707 5.212 1.00 1.00 H new ATOM 0 HB VAL A 25 2.560 13.277 4.337 1.00 1.00 H new ATOM 0 HG11 VAL A 25 4.053 11.683 3.184 1.00 1.00 H new ATOM 0 HG12 VAL A 25 3.243 10.943 4.586 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.676 10.583 2.938 1.00 1.00 H new ATOM 0 HG21 VAL A 25 2.956 13.497 1.911 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.518 12.498 1.593 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.343 14.084 2.380 1.00 1.00 H new