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= -0.161! C(o=1.1!,f=-5.8!) USER MOD Set 1.2: A 21 TYR OH : rot -162:sc= 1.23 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= -1.2 X(o=-1.2,f=-1.7!) 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= 0.437 X(o=0.44,f=-0.038) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N ASP A 3 4.434 8.561 5.797 1.00 1.00 N ATOM 25 CA ASP A 3 3.289 7.761 6.198 1.00 1.00 C ATOM 26 C ASP A 3 3.094 6.620 5.197 1.00 1.00 C ATOM 27 O ASP A 3 3.398 6.768 4.014 1.00 1.00 O ATOM 28 CB ASP A 3 2.010 8.600 6.213 1.00 1.00 C ATOM 29 CG ASP A 3 1.807 9.445 7.472 1.00 1.00 C ATOM 30 OD1 ASP A 3 1.744 8.836 8.561 1.00 1.00 O ATOM 31 OD2 ASP A 3 1.719 10.683 7.316 1.00 1.00 O ATOM 0 HA ASP A 3 3.480 7.376 7.200 1.00 1.00 H new ATOM 0 HB2 ASP A 3 2.017 9.261 5.347 1.00 1.00 H new ATOM 0 HB3 ASP A 3 1.155 7.934 6.099 1.00 1.00 H new ATOM 36 N TYR A 4 2.589 5.507 5.709 1.00 1.00 N ATOM 37 CA TYR A 4 2.350 4.341 4.875 1.00 1.00 C ATOM 38 C TYR A 4 1.657 3.232 5.668 1.00 1.00 C ATOM 39 O TYR A 4 1.035 3.495 6.696 1.00 1.00 O ATOM 40 CB TYR A 4 3.730 3.849 4.432 1.00 1.00 C ATOM 41 CG TYR A 4 4.794 3.908 5.530 1.00 1.00 C ATOM 42 CD1 TYR A 4 4.911 2.872 6.434 1.00 1.00 C ATOM 43 CD2 TYR A 4 5.636 4.998 5.617 1.00 1.00 C ATOM 44 CE1 TYR A 4 5.912 2.928 7.468 1.00 1.00 C ATOM 45 CE2 TYR A 4 6.637 5.053 6.651 1.00 1.00 C ATOM 46 CZ TYR A 4 6.726 4.016 7.525 1.00 1.00 C ATOM 47 OH TYR A 4 7.671 4.068 8.501 1.00 1.00 O ATOM 0 H TYR A 4 2.339 5.388 6.691 1.00 1.00 H new ATOM 0 HA TYR A 4 1.707 4.597 4.033 1.00 1.00 H new ATOM 0 HB2 TYR A 4 3.642 2.821 4.080 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.063 4.448 3.585 1.00 1.00 H new ATOM 0 HD1 TYR A 4 4.252 2.019 6.366 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.544 5.809 4.910 1.00 1.00 H new ATOM 0 HE1 TYR A 4 6.014 2.124 8.182 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.302 5.900 6.730 1.00 1.00 H new ATOM 0 HH TYR A 4 8.180 4.902 8.420 1.00 1.00 H new ATOM 57 N GLU A 5 1.788 2.015 5.161 1.00 1.00 N ATOM 58 CA GLU A 5 1.182 0.865 5.810 1.00 1.00 C ATOM 59 C GLU A 5 1.611 -0.427 5.111 1.00 1.00 C ATOM 60 O GLU A 5 1.010 -0.828 4.116 1.00 1.00 O ATOM 61 CB GLU A 5 -0.343 0.992 5.839 1.00 1.00 C ATOM 62 CG GLU A 5 -0.837 1.342 7.244 1.00 1.00 C ATOM 63 CD GLU A 5 -1.025 0.080 8.089 1.00 1.00 C ATOM 64 OE1 GLU A 5 -0.074 -0.731 8.116 1.00 1.00 O ATOM 65 OE2 GLU A 5 -2.114 -0.044 8.689 1.00 1.00 O ATOM 0 H GLU A 5 2.305 1.800 4.308 1.00 1.00 H new ATOM 0 HA GLU A 5 1.531 0.830 6.842 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.661 1.762 5.136 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.796 0.056 5.513 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -0.122 2.006 7.730 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -1.781 1.883 7.177 1.00 1.00 H new ATOM 72 N ASP A 6 2.649 -1.042 5.659 1.00 1.00 N ATOM 73 CA ASP A 6 3.166 -2.279 5.100 1.00 1.00 C ATOM 74 C ASP A 6 2.387 -3.461 5.680 1.00 1.00 C ATOM 75 O ASP A 6 2.572 -3.821 6.842 1.00 1.00 O ATOM 76 CB ASP A 6 4.643 -2.468 5.453 1.00 1.00 C ATOM 77 CG ASP A 6 5.608 -1.540 4.713 1.00 1.00 C ATOM 78 OD1 ASP A 6 5.901 -1.847 3.537 1.00 1.00 O ATOM 79 OD2 ASP A 6 6.031 -0.545 5.340 1.00 1.00 O ATOM 0 H ASP A 6 3.146 -0.706 6.484 1.00 1.00 H new ATOM 0 HA ASP A 6 3.057 -2.230 4.017 1.00 1.00 H new ATOM 0 HB2 ASP A 6 4.767 -2.316 6.525 1.00 1.00 H new ATOM 0 HB3 ASP A 6 4.922 -3.500 5.243 1.00 1.00 H new ATOM 84 N ARG A 7 1.531 -4.031 4.845 1.00 1.00 N ATOM 85 CA ARG A 7 0.722 -5.165 5.261 1.00 1.00 C ATOM 86 C ARG A 7 0.108 -5.855 4.041 1.00 1.00 C ATOM 87 O ARG A 7 0.512 -6.959 3.679 1.00 1.00 O ATOM 88 CB ARG A 7 -0.397 -4.725 6.207 1.00 1.00 C ATOM 89 CG ARG A 7 -0.201 -5.321 7.603 1.00 1.00 C ATOM 90 CD ARG A 7 -0.947 -4.503 8.658 1.00 1.00 C ATOM 91 NE ARG A 7 -0.136 -3.332 9.058 1.00 1.00 N ATOM 92 CZ ARG A 7 0.779 -3.350 10.037 1.00 1.00 C ATOM 93 NH1 ARG A 7 1.056 -4.497 10.673 1.00 1.00 N ATOM 94 NH2 ARG A 7 1.417 -2.223 10.379 1.00 1.00 N ATOM 0 H ARG A 7 1.380 -3.729 3.882 1.00 1.00 H new ATOM 0 HA ARG A 7 1.374 -5.863 5.787 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.417 -3.637 6.272 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.361 -5.038 5.806 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.559 -6.351 7.616 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.862 -5.350 7.844 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -1.907 -4.172 8.262 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.158 -5.124 9.529 1.00 1.00 H new ATOM 0 HE ARG A 7 -0.283 -2.456 8.557 1.00 1.00 H new ATOM 0 HH11 ARG A 7 0.571 -5.355 10.412 1.00 1.00 H new ATOM 0 HH12 ARG A 7 1.752 -4.512 11.418 1.00 1.00 H new ATOM 0 HH21 ARG A 7 1.206 -1.351 9.894 1.00 1.00 H new ATOM 0 HH22 ARG A 7 2.113 -2.237 11.124 1.00 1.00 H new ATOM 108 N TYR A 8 -0.858 -5.175 3.441 1.00 1.00 N ATOM 109 CA TYR A 8 -1.532 -5.709 2.269 1.00 1.00 C ATOM 110 C TYR A 8 -0.668 -6.762 1.572 1.00 1.00 C ATOM 111 O TYR A 8 0.342 -6.430 0.953 1.00 1.00 O ATOM 112 CB TYR A 8 -1.734 -4.524 1.323 1.00 1.00 C ATOM 113 CG TYR A 8 -3.182 -4.332 0.867 1.00 1.00 C ATOM 114 CD1 TYR A 8 -3.790 -5.288 0.080 1.00 1.00 C ATOM 115 CD2 TYR A 8 -3.880 -3.202 1.244 1.00 1.00 C ATOM 116 CE1 TYR A 8 -5.153 -5.107 -0.349 1.00 1.00 C ATOM 117 CE2 TYR A 8 -5.242 -3.021 0.815 1.00 1.00 C ATOM 118 CZ TYR A 8 -5.812 -3.982 0.040 1.00 1.00 C ATOM 119 OH TYR A 8 -7.099 -3.811 -0.366 1.00 1.00 O ATOM 0 H TYR A 8 -1.190 -4.259 3.744 1.00 1.00 H new ATOM 0 HA TYR A 8 -2.472 -6.185 2.550 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -1.396 -3.614 1.819 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -1.103 -4.661 0.445 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -3.244 -6.172 -0.214 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -3.404 -2.454 1.861 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -5.641 -5.847 -0.965 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -5.799 -2.141 1.102 1.00 1.00 H new ATOM 0 HH TYR A 8 -7.444 -2.964 -0.013 1.00 1.00 H new ATOM 129 N TYR A 9 -1.096 -8.009 1.697 1.00 1.00 N ATOM 130 CA TYR A 9 -0.374 -9.113 1.086 1.00 1.00 C ATOM 131 C TYR A 9 -0.010 -8.793 -0.366 1.00 1.00 C ATOM 132 O TYR A 9 -0.870 -8.819 -1.245 1.00 1.00 O ATOM 133 CB TYR A 9 -1.331 -10.306 1.109 1.00 1.00 C ATOM 134 CG TYR A 9 -2.807 -9.919 1.218 1.00 1.00 C ATOM 135 CD1 TYR A 9 -3.346 -9.595 2.447 1.00 1.00 C ATOM 136 CD2 TYR A 9 -3.599 -9.893 0.089 1.00 1.00 C ATOM 137 CE1 TYR A 9 -4.735 -9.231 2.550 1.00 1.00 C ATOM 138 CE2 TYR A 9 -4.989 -9.529 0.192 1.00 1.00 C ATOM 139 CZ TYR A 9 -5.488 -9.216 1.418 1.00 1.00 C ATOM 140 OH TYR A 9 -6.800 -8.872 1.515 1.00 1.00 O ATOM 0 H TYR A 9 -1.934 -8.280 2.212 1.00 1.00 H new ATOM 0 HA TYR A 9 0.553 -9.311 1.624 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -1.186 -10.892 0.202 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -1.072 -10.950 1.949 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -2.726 -9.615 3.331 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -3.177 -10.146 -0.872 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -5.169 -8.976 3.505 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -5.620 -9.505 -0.684 1.00 1.00 H new ATOM 0 HH TYR A 9 -7.213 -8.904 0.627 1.00 1.00 H new ATOM 150 N ARG A 10 1.265 -8.500 -0.572 1.00 1.00 N ATOM 151 CA ARG A 10 1.753 -8.176 -1.901 1.00 1.00 C ATOM 152 C ARG A 10 1.966 -9.454 -2.715 1.00 1.00 C ATOM 153 O ARG A 10 2.965 -10.149 -2.536 1.00 1.00 O ATOM 154 CB ARG A 10 3.070 -7.399 -1.831 1.00 1.00 C ATOM 155 CG ARG A 10 2.894 -6.091 -1.057 1.00 1.00 C ATOM 156 CD ARG A 10 3.241 -6.278 0.422 1.00 1.00 C ATOM 157 NE ARG A 10 3.694 -4.994 1.002 1.00 1.00 N ATOM 158 CZ ARG A 10 2.903 -3.927 1.174 1.00 1.00 C ATOM 159 NH1 ARG A 10 1.625 -3.968 0.772 1.00 1.00 N ATOM 160 NH2 ARG A 10 3.389 -2.819 1.750 1.00 1.00 N ATOM 0 H ARG A 10 1.975 -8.480 0.160 1.00 1.00 H new ATOM 0 HA ARG A 10 1.002 -7.553 -2.386 1.00 1.00 H new ATOM 0 HB2 ARG A 10 3.832 -8.011 -1.349 1.00 1.00 H new ATOM 0 HB3 ARG A 10 3.424 -7.184 -2.839 1.00 1.00 H new ATOM 0 HG2 ARG A 10 3.532 -5.320 -1.489 1.00 1.00 H new ATOM 0 HG3 ARG A 10 1.865 -5.744 -1.152 1.00 1.00 H new ATOM 0 HD2 ARG A 10 2.370 -6.644 0.965 1.00 1.00 H new ATOM 0 HD3 ARG A 10 4.022 -7.030 0.528 1.00 1.00 H new ATOM 0 HE ARG A 10 4.670 -4.917 1.289 1.00 1.00 H new ATOM 0 HH11 ARG A 10 1.255 -4.812 0.335 1.00 1.00 H new ATOM 0 HH12 ARG A 10 1.023 -3.155 0.903 1.00 1.00 H new ATOM 0 HH21 ARG A 10 4.361 -2.788 2.057 1.00 1.00 H new ATOM 0 HH22 ARG A 10 2.787 -2.006 1.881 1.00 1.00 H new ATOM 174 N GLU A 11 1.010 -9.726 -3.591 1.00 1.00 N ATOM 175 CA GLU A 11 1.080 -10.909 -4.432 1.00 1.00 C ATOM 176 C GLU A 11 1.370 -10.513 -5.881 1.00 1.00 C ATOM 177 O GLU A 11 2.398 -10.892 -6.439 1.00 1.00 O ATOM 178 CB GLU A 11 -0.208 -11.728 -4.334 1.00 1.00 C ATOM 179 CG GLU A 11 -1.131 -11.171 -3.249 1.00 1.00 C ATOM 180 CD GLU A 11 -0.800 -11.778 -1.884 1.00 1.00 C ATOM 181 OE1 GLU A 11 0.338 -11.547 -1.420 1.00 1.00 O ATOM 182 OE2 GLU A 11 -1.692 -12.460 -1.334 1.00 1.00 O ATOM 0 H GLU A 11 0.183 -9.147 -3.737 1.00 1.00 H new ATOM 0 HA GLU A 11 1.898 -11.536 -4.077 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -0.723 -11.719 -5.295 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.034 -12.767 -4.112 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -1.031 -10.087 -3.203 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -2.169 -11.385 -3.504 1.00 1.00 H new ATOM 189 N ASN A 12 0.444 -9.755 -6.450 1.00 1.00 N ATOM 190 CA ASN A 12 0.587 -9.303 -7.824 1.00 1.00 C ATOM 191 C ASN A 12 -0.758 -8.770 -8.323 1.00 1.00 C ATOM 192 O ASN A 12 -0.927 -7.563 -8.491 1.00 1.00 O ATOM 193 CB ASN A 12 1.009 -10.453 -8.741 1.00 1.00 C ATOM 194 CG ASN A 12 0.544 -10.208 -10.177 1.00 1.00 C ATOM 195 OD1 ASN A 12 0.607 -9.107 -10.699 1.00 1.00 O ATOM 196 ND2 ASN A 12 0.074 -11.293 -10.786 1.00 1.00 N ATOM 0 H ASN A 12 -0.408 -9.442 -5.985 1.00 1.00 H new ATOM 0 HA ASN A 12 1.351 -8.525 -7.846 1.00 1.00 H new ATOM 0 HB2 ASN A 12 2.093 -10.561 -8.720 1.00 1.00 H new ATOM 0 HB3 ASN A 12 0.588 -11.389 -8.373 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -0.261 -11.233 -11.747 1.00 1.00 H new ATOM 0 HD22 ASN A 12 0.049 -12.185 -10.292 1.00 1.00 H new ATOM 203 N MET A 13 -1.679 -9.695 -8.548 1.00 1.00 N ATOM 204 CA MET A 13 -3.003 -9.333 -9.024 1.00 1.00 C ATOM 205 C MET A 13 -3.746 -8.486 -7.989 1.00 1.00 C ATOM 206 O MET A 13 -3.138 -7.970 -7.053 1.00 1.00 O ATOM 207 CB MET A 13 -3.805 -10.603 -9.316 1.00 1.00 C ATOM 208 CG MET A 13 -2.934 -11.656 -10.003 1.00 1.00 C ATOM 209 SD MET A 13 -3.888 -13.135 -10.304 1.00 1.00 S ATOM 210 CE MET A 13 -2.999 -13.798 -11.703 1.00 1.00 C ATOM 0 H MET A 13 -1.534 -10.695 -8.409 1.00 1.00 H new ATOM 0 HA MET A 13 -2.893 -8.744 -9.935 1.00 1.00 H new ATOM 0 HB2 MET A 13 -4.204 -11.007 -8.386 1.00 1.00 H new ATOM 0 HB3 MET A 13 -4.658 -10.361 -9.950 1.00 1.00 H new ATOM 0 HG2 MET A 13 -2.549 -11.264 -10.944 1.00 1.00 H new ATOM 0 HG3 MET A 13 -2.072 -11.890 -9.379 1.00 1.00 H new ATOM 0 HE1 MET A 13 -3.465 -14.730 -12.022 1.00 1.00 H new ATOM 0 HE2 MET A 13 -3.024 -13.080 -12.523 1.00 1.00 H new ATOM 0 HE3 MET A 13 -1.964 -13.989 -11.419 1.00 1.00 H new ATOM 220 N TYR A 14 -5.050 -8.369 -8.193 1.00 1.00 N ATOM 221 CA TYR A 14 -5.882 -7.593 -7.289 1.00 1.00 C ATOM 222 C TYR A 14 -5.876 -8.197 -5.884 1.00 1.00 C ATOM 223 O TYR A 14 -6.828 -8.868 -5.488 1.00 1.00 O ATOM 224 CB TYR A 14 -7.301 -7.665 -7.856 1.00 1.00 C ATOM 225 CG TYR A 14 -8.332 -6.868 -7.056 1.00 1.00 C ATOM 226 CD1 TYR A 14 -7.948 -6.190 -5.917 1.00 1.00 C ATOM 227 CD2 TYR A 14 -9.647 -6.825 -7.473 1.00 1.00 C ATOM 228 CE1 TYR A 14 -8.918 -5.439 -5.163 1.00 1.00 C ATOM 229 CE2 TYR A 14 -10.618 -6.074 -6.719 1.00 1.00 C ATOM 230 CZ TYR A 14 -10.205 -5.418 -5.601 1.00 1.00 C ATOM 231 OH TYR A 14 -11.122 -4.709 -4.890 1.00 1.00 O ATOM 0 H TYR A 14 -5.551 -8.799 -8.971 1.00 1.00 H new ATOM 0 HA TYR A 14 -5.514 -6.570 -7.211 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -7.290 -7.298 -8.882 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -7.614 -8.709 -7.894 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -6.919 -6.223 -5.591 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -9.948 -7.355 -8.365 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -8.630 -4.905 -4.270 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -11.650 -6.033 -7.034 1.00 1.00 H new ATOM 0 HH TYR A 14 -11.999 -4.783 -5.321 1.00 1.00 H new ATOM 241 N ARG A 15 -4.792 -7.937 -5.167 1.00 1.00 N ATOM 242 CA ARG A 15 -4.649 -8.447 -3.814 1.00 1.00 C ATOM 243 C ARG A 15 -4.162 -7.338 -2.878 1.00 1.00 C ATOM 244 O ARG A 15 -4.163 -7.505 -1.660 1.00 1.00 O ATOM 245 CB ARG A 15 -3.663 -9.615 -3.767 1.00 1.00 C ATOM 246 CG ARG A 15 -4.368 -10.940 -4.061 1.00 1.00 C ATOM 247 CD ARG A 15 -4.810 -11.626 -2.766 1.00 1.00 C ATOM 248 NE ARG A 15 -5.639 -12.811 -3.079 1.00 1.00 N ATOM 249 CZ ARG A 15 -5.341 -14.059 -2.692 1.00 1.00 C ATOM 250 NH1 ARG A 15 -4.250 -14.288 -1.948 1.00 1.00 N ATOM 251 NH2 ARG A 15 -6.135 -15.078 -3.049 1.00 1.00 N ATOM 0 H ARG A 15 -4.004 -7.380 -5.498 1.00 1.00 H new ATOM 0 HA ARG A 15 -5.627 -8.800 -3.487 1.00 1.00 H new ATOM 0 HB2 ARG A 15 -2.867 -9.453 -4.494 1.00 1.00 H new ATOM 0 HB3 ARG A 15 -3.193 -9.659 -2.785 1.00 1.00 H new ATOM 0 HG2 ARG A 15 -5.236 -10.761 -4.696 1.00 1.00 H new ATOM 0 HG3 ARG A 15 -3.698 -11.598 -4.614 1.00 1.00 H new ATOM 0 HD2 ARG A 15 -3.936 -11.926 -2.187 1.00 1.00 H new ATOM 0 HD3 ARG A 15 -5.377 -10.928 -2.150 1.00 1.00 H new ATOM 0 HE ARG A 15 -6.490 -12.669 -3.623 1.00 1.00 H new ATOM 0 HH11 ARG A 15 -3.646 -13.512 -1.676 1.00 1.00 H new ATOM 0 HH12 ARG A 15 -4.024 -15.238 -1.654 1.00 1.00 H new ATOM 0 HH21 ARG A 15 -6.965 -14.903 -3.615 1.00 1.00 H new ATOM 0 HH22 ARG A 15 -5.909 -16.028 -2.755 1.00 1.00 H new ATOM 265 N TYR A 16 -3.756 -6.232 -3.484 1.00 1.00 N ATOM 266 CA TYR A 16 -3.267 -5.097 -2.720 1.00 1.00 C ATOM 267 C TYR A 16 -2.976 -3.905 -3.635 1.00 1.00 C ATOM 268 O TYR A 16 -2.560 -4.083 -4.778 1.00 1.00 O ATOM 269 CB TYR A 16 -1.960 -5.557 -2.071 1.00 1.00 C ATOM 270 CG TYR A 16 -0.707 -5.190 -2.867 1.00 1.00 C ATOM 271 CD1 TYR A 16 -0.359 -5.922 -3.984 1.00 1.00 C ATOM 272 CD2 TYR A 16 0.076 -4.125 -2.469 1.00 1.00 C ATOM 273 CE1 TYR A 16 0.821 -5.577 -4.733 1.00 1.00 C ATOM 274 CE2 TYR A 16 1.256 -3.779 -3.218 1.00 1.00 C ATOM 275 CZ TYR A 16 1.571 -4.522 -4.313 1.00 1.00 C ATOM 276 OH TYR A 16 2.685 -4.196 -5.021 1.00 1.00 O ATOM 0 H TYR A 16 -3.756 -6.098 -4.495 1.00 1.00 H new ATOM 0 HA TYR A 16 -4.009 -4.779 -1.987 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -1.887 -5.119 -1.076 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -1.992 -6.639 -1.942 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -0.972 -6.754 -4.296 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -0.197 -3.551 -1.596 1.00 1.00 H new ATOM 0 HE1 TYR A 16 1.105 -6.143 -5.608 1.00 1.00 H new ATOM 0 HE2 TYR A 16 1.877 -2.948 -2.917 1.00 1.00 H new ATOM 0 HH TYR A 16 3.121 -3.422 -4.607 1.00 1.00 H new ATOM 286 N PRO A 17 -3.214 -2.685 -3.082 1.00 1.00 N ATOM 287 CA PRO A 17 -2.982 -1.465 -3.835 1.00 1.00 C ATOM 288 C PRO A 17 -1.486 -1.163 -3.943 1.00 1.00 C ATOM 289 O PRO A 17 -0.854 -1.489 -4.947 1.00 1.00 O ATOM 290 CB PRO A 17 -3.752 -0.389 -3.087 1.00 1.00 C ATOM 291 CG PRO A 17 -4.002 -0.946 -1.695 1.00 1.00 C ATOM 292 CD PRO A 17 -3.707 -2.437 -1.730 1.00 1.00 C ATOM 0 HA PRO A 17 -3.324 -1.537 -4.867 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.181 0.538 -3.040 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -4.691 -0.160 -3.590 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -3.365 -0.448 -0.964 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.034 -0.768 -1.392 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -2.964 -2.712 -0.981 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.602 -3.023 -1.521 1.00 1.00 H new ATOM 300 N ASN A 18 -0.962 -0.544 -2.895 1.00 1.00 N ATOM 301 CA ASN A 18 0.448 -0.195 -2.860 1.00 1.00 C ATOM 302 C ASN A 18 0.811 0.301 -1.459 1.00 1.00 C ATOM 303 O ASN A 18 1.500 -0.392 -0.711 1.00 1.00 O ATOM 304 CB ASN A 18 0.763 0.925 -3.854 1.00 1.00 C ATOM 305 CG ASN A 18 -0.522 1.555 -4.395 1.00 1.00 C ATOM 306 OD1 ASN A 18 -1.370 2.029 -3.658 1.00 1.00 O ATOM 307 ND2 ASN A 18 -0.616 1.535 -5.722 1.00 1.00 N ATOM 0 H ASN A 18 -1.489 -0.275 -2.064 1.00 1.00 H new ATOM 0 HA ASN A 18 1.022 -1.083 -3.124 1.00 1.00 H new ATOM 0 HB2 ASN A 18 1.370 1.689 -3.367 1.00 1.00 H new ATOM 0 HB3 ASN A 18 1.353 0.528 -4.680 1.00 1.00 H new ATOM 0 HD21 ASN A 18 -1.435 1.933 -6.181 1.00 1.00 H new ATOM 0 HD22 ASN A 18 0.131 1.122 -6.280 1.00 1.00 H new ATOM 314 N GLN A 19 0.332 1.495 -1.145 1.00 1.00 N ATOM 315 CA GLN A 19 0.598 2.091 0.153 1.00 1.00 C ATOM 316 C GLN A 19 2.085 2.423 0.290 1.00 1.00 C ATOM 317 O GLN A 19 2.708 2.093 1.298 1.00 1.00 O ATOM 318 CB GLN A 19 0.135 1.171 1.284 1.00 1.00 C ATOM 319 CG GLN A 19 -1.145 0.427 0.896 1.00 1.00 C ATOM 320 CD GLN A 19 -2.058 0.239 2.109 1.00 1.00 C ATOM 321 OE1 GLN A 19 -3.185 0.704 2.149 1.00 1.00 O ATOM 322 NE2 GLN A 19 -1.511 -0.468 3.094 1.00 1.00 N ATOM 0 H GLN A 19 -0.239 2.066 -1.767 1.00 1.00 H new ATOM 0 HA GLN A 19 0.030 3.019 0.228 1.00 1.00 H new ATOM 0 HB2 GLN A 19 0.921 0.453 1.518 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.040 1.757 2.186 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -1.673 0.983 0.122 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -0.891 -0.545 0.473 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -0.562 -0.829 2.997 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -2.041 -0.649 3.947 1.00 1.00 H new ATOM 331 N VAL A 20 2.611 3.073 -0.738 1.00 1.00 N ATOM 332 CA VAL A 20 4.013 3.453 -0.745 1.00 1.00 C ATOM 333 C VAL A 20 4.180 4.758 -1.526 1.00 1.00 C ATOM 334 O VAL A 20 4.508 4.738 -2.711 1.00 1.00 O ATOM 335 CB VAL A 20 4.863 2.310 -1.303 1.00 1.00 C ATOM 336 CG1 VAL A 20 4.882 1.120 -0.340 1.00 1.00 C ATOM 337 CG2 VAL A 20 4.371 1.887 -2.688 1.00 1.00 C ATOM 0 H VAL A 20 2.091 3.346 -1.572 1.00 1.00 H new ATOM 0 HA VAL A 20 4.364 3.635 0.271 1.00 1.00 H new ATOM 0 HB VAL A 20 5.886 2.673 -1.407 1.00 1.00 H new ATOM 0 HG11 VAL A 20 5.493 0.321 -0.761 1.00 1.00 H new ATOM 0 HG12 VAL A 20 5.301 1.433 0.616 1.00 1.00 H new ATOM 0 HG13 VAL A 20 3.865 0.758 -0.189 1.00 1.00 H new ATOM 0 HG21 VAL A 20 4.992 1.073 -3.062 1.00 1.00 H new ATOM 0 HG22 VAL A 20 3.336 1.552 -2.620 1.00 1.00 H new ATOM 0 HG23 VAL A 20 4.434 2.734 -3.371 1.00 1.00 H new ATOM 347 N TYR A 21 3.946 5.861 -0.830 1.00 1.00 N ATOM 348 CA TYR A 21 4.065 7.173 -1.444 1.00 1.00 C ATOM 349 C TYR A 21 3.711 8.279 -0.448 1.00 1.00 C ATOM 350 O TYR A 21 3.448 8.005 0.722 1.00 1.00 O ATOM 351 CB TYR A 21 3.055 7.195 -2.593 1.00 1.00 C ATOM 352 CG TYR A 21 1.822 6.320 -2.354 1.00 1.00 C ATOM 353 CD1 TYR A 21 1.287 6.213 -1.086 1.00 1.00 C ATOM 354 CD2 TYR A 21 1.245 5.638 -3.406 1.00 1.00 C ATOM 355 CE1 TYR A 21 0.127 5.390 -0.861 1.00 1.00 C ATOM 356 CE2 TYR A 21 0.085 4.816 -3.181 1.00 1.00 C ATOM 357 CZ TYR A 21 -0.417 4.732 -1.920 1.00 1.00 C ATOM 358 OH TYR A 21 -1.513 3.955 -1.708 1.00 1.00 O ATOM 0 H TYR A 21 3.675 5.873 0.153 1.00 1.00 H new ATOM 0 HA TYR A 21 5.087 7.347 -1.782 1.00 1.00 H new ATOM 0 HB2 TYR A 21 2.732 8.223 -2.760 1.00 1.00 H new ATOM 0 HB3 TYR A 21 3.551 6.865 -3.506 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.738 6.747 -0.263 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.664 5.721 -4.398 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.301 5.297 0.126 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -0.376 4.278 -3.996 1.00 1.00 H new ATOM 0 HH TYR A 21 -1.624 3.334 -2.458 1.00 1.00 H new ATOM 368 N TYR A 22 3.716 9.506 -0.949 1.00 1.00 N ATOM 369 CA TYR A 22 3.399 10.654 -0.117 1.00 1.00 C ATOM 370 C TYR A 22 1.948 11.095 -0.321 1.00 1.00 C ATOM 371 O TYR A 22 1.675 12.280 -0.503 1.00 1.00 O ATOM 372 CB TYR A 22 4.330 11.778 -0.577 1.00 1.00 C ATOM 373 CG TYR A 22 4.596 11.788 -2.084 1.00 1.00 C ATOM 374 CD1 TYR A 22 3.590 12.140 -2.960 1.00 1.00 C ATOM 375 CD2 TYR A 22 5.842 11.444 -2.567 1.00 1.00 C ATOM 376 CE1 TYR A 22 3.840 12.150 -4.378 1.00 1.00 C ATOM 377 CE2 TYR A 22 6.093 11.454 -3.985 1.00 1.00 C ATOM 378 CZ TYR A 22 5.079 11.806 -4.821 1.00 1.00 C ATOM 379 OH TYR A 22 5.316 11.816 -6.160 1.00 1.00 O ATOM 0 H TYR A 22 3.934 9.730 -1.920 1.00 1.00 H new ATOM 0 HA TYR A 22 3.526 10.410 0.938 1.00 1.00 H new ATOM 0 HB2 TYR A 22 3.897 12.736 -0.289 1.00 1.00 H new ATOM 0 HB3 TYR A 22 5.280 11.687 -0.051 1.00 1.00 H new ATOM 0 HD1 TYR A 22 2.614 12.408 -2.582 1.00 1.00 H new ATOM 0 HD2 TYR A 22 6.629 11.167 -1.881 1.00 1.00 H new ATOM 0 HE1 TYR A 22 3.061 12.424 -5.074 1.00 1.00 H new ATOM 0 HE2 TYR A 22 7.064 11.188 -4.376 1.00 1.00 H new ATOM 0 HH TYR A 22 6.244 11.550 -6.330 1.00 1.00 H new ATOM 389 N ARG A 23 1.055 10.116 -0.284 1.00 1.00 N ATOM 390 CA ARG A 23 -0.361 10.388 -0.463 1.00 1.00 C ATOM 391 C ARG A 23 -1.107 10.209 0.861 1.00 1.00 C ATOM 392 O ARG A 23 -2.005 10.985 1.182 1.00 1.00 O ATOM 393 CB ARG A 23 -0.971 9.459 -1.514 1.00 1.00 C ATOM 394 CG ARG A 23 -1.029 10.143 -2.882 1.00 1.00 C ATOM 395 CD ARG A 23 0.024 9.564 -3.829 1.00 1.00 C ATOM 396 NE ARG A 23 -0.377 8.208 -4.264 1.00 1.00 N ATOM 397 CZ ARG A 23 -1.152 7.959 -5.328 1.00 1.00 C ATOM 398 NH1 ARG A 23 -1.770 8.968 -5.958 1.00 1.00 N ATOM 399 NH2 ARG A 23 -1.311 6.701 -5.761 1.00 1.00 N ATOM 0 H ARG A 23 1.285 9.134 -0.133 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.461 11.419 -0.804 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.380 8.546 -1.585 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.975 9.166 -1.207 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -2.021 10.016 -3.314 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -0.867 11.214 -2.764 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.141 10.213 -4.697 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.992 9.523 -3.329 1.00 1.00 H new ATOM 0 HE ARG A 23 -0.042 7.413 -3.720 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -1.650 9.925 -5.627 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -2.360 8.778 -6.768 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -0.842 5.933 -5.281 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -1.901 6.511 -6.571 1.00 1.00 H new ATOM 413 N PRO A 24 -0.696 9.153 1.614 1.00 1.00 N ATOM 414 CA PRO A 24 -1.315 8.862 2.896 1.00 1.00 C ATOM 415 C PRO A 24 -0.850 9.851 3.967 1.00 1.00 C ATOM 416 O PRO A 24 -1.171 9.694 5.143 1.00 1.00 O ATOM 417 CB PRO A 24 -0.924 7.426 3.204 1.00 1.00 C ATOM 418 CG PRO A 24 0.273 7.121 2.320 1.00 1.00 C ATOM 419 CD PRO A 24 0.366 8.213 1.266 1.00 1.00 C ATOM 0 HA PRO A 24 -2.399 8.970 2.874 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -0.672 7.308 4.258 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -1.748 6.744 2.995 1.00 1.00 H new ATOM 0 HG2 PRO A 24 1.186 7.085 2.914 1.00 1.00 H new ATOM 0 HG3 PRO A 24 0.160 6.145 1.849 1.00 1.00 H new ATOM 0 HD2 PRO A 24 1.343 8.696 1.281 1.00 1.00 H new ATOM 0 HD3 PRO A 24 0.225 7.809 0.263 1.00 1.00 H new ATOM 427 N VAL A 25 -0.102 10.849 3.520 1.00 1.00 N ATOM 428 CA VAL A 25 0.410 11.864 4.425 1.00 1.00 C ATOM 429 C VAL A 25 -0.683 12.900 4.695 1.00 1.00 C ATOM 430 O VAL A 25 -0.648 13.596 5.708 1.00 1.00 O ATOM 431 CB VAL A 25 1.688 12.480 3.852 1.00 1.00 C ATOM 432 CG1 VAL A 25 2.791 11.427 3.717 1.00 1.00 C ATOM 433 CG2 VAL A 25 1.414 13.162 2.511 1.00 1.00 C ATOM 0 H VAL A 25 0.162 10.976 2.543 1.00 1.00 H new ATOM 0 HA VAL A 25 0.680 11.419 5.383 1.00 1.00 H new ATOM 0 HB VAL A 25 2.035 13.242 4.550 1.00 1.00 H new ATOM 0 HG11 VAL A 25 3.688 11.891 3.308 1.00 1.00 H new ATOM 0 HG12 VAL A 25 3.015 11.007 4.697 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.456 10.633 3.050 1.00 1.00 H new ATOM 0 HG21 VAL A 25 2.339 13.592 2.126 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.031 12.429 1.801 1.00 1.00 H new ATOM 0 HG23 VAL A 25 0.677 13.953 2.649 1.00 1.00 H new