USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 208 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 150 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 154 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 143 ASN : amide:sc= -0.0567 K(o=-0.057,f=-1.9!) USER MOD Single : A 145 TYR OH : rot 180:sc= 0 USER MOD Single : A 149 TYR OH : rot -71:sc= 0.00398 USER MOD Single : A 153 ASN : amide:sc= 0.931 K(o=0.93,f=-2.4!) USER MOD Single : A 157 TYR OH : rot 180:sc= 0 USER MOD Single : A 159 ASN : amide:sc= -0.177 K(o=-0.18,f=-3!) USER MOD Single : A 160 GLN :FLIP amide:sc= -0.272 F(o=-2.7!,f=-0.27) USER MOD Single : A 162 TYR OH : rot 180:sc= 0 USER MOD Single : A 163 TYR OH : rot 180:sc= 0 USER MOD Single : A 167 CYS SG : rot 42:sc= -0.14 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 142 12.750 0.355 3.853 1.00 0.00 N ATOM 2 CA GLY A 142 13.525 0.572 2.607 1.00 0.00 C ATOM 3 C GLY A 142 14.598 -0.475 2.400 1.00 0.00 C ATOM 4 O GLY A 142 14.830 -0.917 1.275 1.00 0.00 O ATOM 0 HA2 GLY A 142 12.846 0.564 1.755 1.00 0.00 H new ATOM 0 HA3 GLY A 142 13.987 1.559 2.638 1.00 0.00 H new ATOM 10 N ASN A 143 15.252 -0.881 3.483 1.00 0.00 N ATOM 11 CA ASN A 143 16.302 -1.895 3.406 1.00 0.00 C ATOM 12 C ASN A 143 15.688 -3.273 3.192 1.00 0.00 C ATOM 13 O ASN A 143 16.387 -4.244 2.898 1.00 0.00 O ATOM 14 CB ASN A 143 17.167 -1.892 4.674 1.00 0.00 C ATOM 15 CG ASN A 143 18.006 -0.630 4.826 1.00 0.00 C ATOM 16 OD1 ASN A 143 17.627 0.451 4.372 1.00 0.00 O ATOM 17 ND2 ASN A 143 19.157 -0.756 5.470 1.00 0.00 N ATOM 0 H ASN A 143 15.076 -0.526 4.423 1.00 0.00 H new ATOM 0 HA ASN A 143 16.943 -1.655 2.558 1.00 0.00 H new ATOM 0 HB2 ASN A 143 16.522 -1.999 5.546 1.00 0.00 H new ATOM 0 HB3 ASN A 143 17.827 -2.759 4.658 1.00 0.00 H new ATOM 0 HD21 ASN A 143 19.759 0.057 5.602 1.00 0.00 H new ATOM 0 HD22 ASN A 143 19.441 -1.666 5.833 1.00 0.00 H new ATOM 24 N ASP A 144 14.374 -3.344 3.351 1.00 0.00 N ATOM 25 CA ASP A 144 13.619 -4.564 3.097 1.00 0.00 C ATOM 26 C ASP A 144 13.648 -4.871 1.606 1.00 0.00 C ATOM 27 O ASP A 144 14.302 -5.809 1.160 1.00 0.00 O ATOM 28 CB ASP A 144 12.162 -4.388 3.543 1.00 0.00 C ATOM 29 CG ASP A 144 12.008 -3.403 4.685 1.00 0.00 C ATOM 30 OD1 ASP A 144 12.026 -2.177 4.423 1.00 0.00 O ATOM 31 OD2 ASP A 144 11.872 -3.843 5.845 1.00 0.00 O ATOM 0 H ASP A 144 13.801 -2.558 3.659 1.00 0.00 H new ATOM 0 HA ASP A 144 14.069 -5.383 3.658 1.00 0.00 H new ATOM 0 HB2 ASP A 144 11.567 -4.049 2.695 1.00 0.00 H new ATOM 0 HB3 ASP A 144 11.762 -5.355 3.848 1.00 0.00 H new ATOM 36 N TYR A 145 12.928 -4.051 0.851 1.00 0.00 N ATOM 37 CA TYR A 145 12.921 -4.114 -0.604 1.00 0.00 C ATOM 38 C TYR A 145 12.847 -2.701 -1.156 1.00 0.00 C ATOM 39 O TYR A 145 13.855 -2.111 -1.539 1.00 0.00 O ATOM 40 CB TYR A 145 11.733 -4.934 -1.121 1.00 0.00 C ATOM 41 CG TYR A 145 11.856 -6.419 -0.881 1.00 0.00 C ATOM 42 CD1 TYR A 145 12.645 -7.202 -1.708 1.00 0.00 C ATOM 43 CD2 TYR A 145 11.186 -7.036 0.168 1.00 0.00 C ATOM 44 CE1 TYR A 145 12.765 -8.559 -1.501 1.00 0.00 C ATOM 45 CE2 TYR A 145 11.302 -8.394 0.384 1.00 0.00 C ATOM 46 CZ TYR A 145 12.093 -9.151 -0.455 1.00 0.00 C ATOM 47 OH TYR A 145 12.222 -10.504 -0.243 1.00 0.00 O ATOM 0 H TYR A 145 12.329 -3.319 1.234 1.00 0.00 H new ATOM 0 HA TYR A 145 13.836 -4.604 -0.937 1.00 0.00 H new ATOM 0 HB2 TYR A 145 10.822 -4.574 -0.643 1.00 0.00 H new ATOM 0 HB3 TYR A 145 11.622 -4.758 -2.191 1.00 0.00 H new ATOM 0 HD1 TYR A 145 13.175 -6.741 -2.529 1.00 0.00 H new ATOM 0 HD2 TYR A 145 10.565 -6.444 0.824 1.00 0.00 H new ATOM 0 HE1 TYR A 145 13.383 -9.155 -2.156 1.00 0.00 H new ATOM 0 HE2 TYR A 145 10.777 -8.861 1.204 1.00 0.00 H new ATOM 0 HH TYR A 145 11.686 -10.766 0.534 1.00 0.00 H new ATOM 57 N GLU A 146 11.642 -2.155 -1.160 1.00 0.00 N ATOM 58 CA GLU A 146 11.435 -0.771 -1.544 1.00 0.00 C ATOM 59 C GLU A 146 11.179 0.080 -0.314 1.00 0.00 C ATOM 60 O GLU A 146 11.186 -0.418 0.812 1.00 0.00 O ATOM 61 CB GLU A 146 10.252 -0.637 -2.502 1.00 0.00 C ATOM 62 CG GLU A 146 10.483 -1.273 -3.859 1.00 0.00 C ATOM 63 CD GLU A 146 11.575 -0.566 -4.630 1.00 0.00 C ATOM 64 OE1 GLU A 146 11.462 0.663 -4.824 1.00 0.00 O ATOM 65 OE2 GLU A 146 12.559 -1.224 -5.020 1.00 0.00 O ATOM 0 H GLU A 146 10.790 -2.652 -0.900 1.00 0.00 H new ATOM 0 HA GLU A 146 12.337 -0.427 -2.049 1.00 0.00 H new ATOM 0 HB2 GLU A 146 9.373 -1.091 -2.044 1.00 0.00 H new ATOM 0 HB3 GLU A 146 10.028 0.421 -2.641 1.00 0.00 H new ATOM 0 HG2 GLU A 146 10.750 -2.322 -3.729 1.00 0.00 H new ATOM 0 HG3 GLU A 146 9.557 -1.249 -4.434 1.00 0.00 H new ATOM 72 N ASP A 147 10.945 1.359 -0.538 1.00 0.00 N ATOM 73 CA ASP A 147 10.580 2.275 0.523 1.00 0.00 C ATOM 74 C ASP A 147 9.631 3.291 -0.060 1.00 0.00 C ATOM 75 O ASP A 147 8.603 3.619 0.523 1.00 0.00 O ATOM 76 CB ASP A 147 11.816 2.975 1.093 1.00 0.00 C ATOM 77 CG ASP A 147 11.511 3.746 2.361 1.00 0.00 C ATOM 78 OD1 ASP A 147 11.615 3.154 3.455 1.00 0.00 O ATOM 79 OD2 ASP A 147 11.163 4.944 2.271 1.00 0.00 O ATOM 0 H ASP A 147 11.003 1.791 -1.460 1.00 0.00 H new ATOM 0 HA ASP A 147 10.109 1.729 1.340 1.00 0.00 H new ATOM 0 HB2 ASP A 147 12.587 2.233 1.299 1.00 0.00 H new ATOM 0 HB3 ASP A 147 12.221 3.657 0.345 1.00 0.00 H new ATOM 84 N ARG A 148 9.960 3.718 -1.267 1.00 0.00 N ATOM 85 CA ARG A 148 9.165 4.696 -1.979 1.00 0.00 C ATOM 86 C ARG A 148 8.047 4.002 -2.733 1.00 0.00 C ATOM 87 O ARG A 148 7.087 4.625 -3.167 1.00 0.00 O ATOM 88 CB ARG A 148 10.046 5.481 -2.953 1.00 0.00 C ATOM 89 CG ARG A 148 10.647 4.602 -4.036 1.00 0.00 C ATOM 90 CD ARG A 148 11.740 5.303 -4.817 1.00 0.00 C ATOM 91 NE ARG A 148 12.390 4.379 -5.748 1.00 0.00 N ATOM 92 CZ ARG A 148 13.709 4.268 -5.900 1.00 0.00 C ATOM 93 NH1 ARG A 148 14.534 5.025 -5.184 1.00 0.00 N ATOM 94 NH2 ARG A 148 14.204 3.381 -6.756 1.00 0.00 N ATOM 0 H ARG A 148 10.783 3.396 -1.777 1.00 0.00 H new ATOM 0 HA ARG A 148 8.731 5.391 -1.260 1.00 0.00 H new ATOM 0 HB2 ARG A 148 9.454 6.270 -3.417 1.00 0.00 H new ATOM 0 HB3 ARG A 148 10.848 5.969 -2.399 1.00 0.00 H new ATOM 0 HG2 ARG A 148 11.053 3.698 -3.581 1.00 0.00 H new ATOM 0 HG3 ARG A 148 9.860 4.288 -4.722 1.00 0.00 H new ATOM 0 HD2 ARG A 148 11.317 6.143 -5.368 1.00 0.00 H new ATOM 0 HD3 ARG A 148 12.479 5.712 -4.129 1.00 0.00 H new ATOM 0 HE ARG A 148 11.793 3.780 -6.319 1.00 0.00 H new ATOM 0 HH11 ARG A 148 14.158 5.696 -4.514 1.00 0.00 H new ATOM 0 HH12 ARG A 148 15.543 4.935 -5.305 1.00 0.00 H new ATOM 0 HH21 ARG A 148 13.575 2.787 -7.295 1.00 0.00 H new ATOM 0 HH22 ARG A 148 15.213 3.294 -6.874 1.00 0.00 H new ATOM 108 N TYR A 149 8.182 2.699 -2.875 1.00 0.00 N ATOM 109 CA TYR A 149 7.220 1.903 -3.608 1.00 0.00 C ATOM 110 C TYR A 149 6.664 0.832 -2.684 1.00 0.00 C ATOM 111 O TYR A 149 5.733 0.102 -3.021 1.00 0.00 O ATOM 112 CB TYR A 149 7.927 1.300 -4.813 1.00 0.00 C ATOM 113 CG TYR A 149 7.018 0.796 -5.912 1.00 0.00 C ATOM 114 CD1 TYR A 149 6.489 1.669 -6.854 1.00 0.00 C ATOM 115 CD2 TYR A 149 6.711 -0.554 -6.024 1.00 0.00 C ATOM 116 CE1 TYR A 149 5.679 1.212 -7.875 1.00 0.00 C ATOM 117 CE2 TYR A 149 5.898 -1.016 -7.040 1.00 0.00 C ATOM 118 CZ TYR A 149 5.387 -0.130 -7.962 1.00 0.00 C ATOM 119 OH TYR A 149 4.584 -0.591 -8.981 1.00 0.00 O ATOM 0 H TYR A 149 8.959 2.164 -2.487 1.00 0.00 H new ATOM 0 HA TYR A 149 6.384 2.507 -3.961 1.00 0.00 H new ATOM 0 HB2 TYR A 149 8.596 2.050 -5.234 1.00 0.00 H new ATOM 0 HB3 TYR A 149 8.550 0.473 -4.472 1.00 0.00 H new ATOM 0 HD1 TYR A 149 6.715 2.723 -6.787 1.00 0.00 H new ATOM 0 HD2 TYR A 149 7.114 -1.253 -5.306 1.00 0.00 H new ATOM 0 HE1 TYR A 149 5.277 1.904 -8.601 1.00 0.00 H new ATOM 0 HE2 TYR A 149 5.664 -2.068 -7.111 1.00 0.00 H new ATOM 0 HH TYR A 149 3.661 -0.301 -8.826 1.00 0.00 H new ATOM 129 N TYR A 150 7.240 0.780 -1.491 1.00 0.00 N ATOM 130 CA TYR A 150 6.821 -0.153 -0.459 1.00 0.00 C ATOM 131 C TYR A 150 5.491 0.300 0.126 1.00 0.00 C ATOM 132 O TYR A 150 4.668 -0.504 0.545 1.00 0.00 O ATOM 133 CB TYR A 150 7.898 -0.204 0.628 1.00 0.00 C ATOM 134 CG TYR A 150 7.690 -1.246 1.709 1.00 0.00 C ATOM 135 CD1 TYR A 150 7.990 -2.582 1.476 1.00 0.00 C ATOM 136 CD2 TYR A 150 7.228 -0.887 2.972 1.00 0.00 C ATOM 137 CE1 TYR A 150 7.833 -3.532 2.466 1.00 0.00 C ATOM 138 CE2 TYR A 150 7.064 -1.833 3.968 1.00 0.00 C ATOM 139 CZ TYR A 150 7.369 -3.154 3.710 1.00 0.00 C ATOM 140 OH TYR A 150 7.214 -4.099 4.702 1.00 0.00 O ATOM 0 H TYR A 150 8.012 1.385 -1.213 1.00 0.00 H new ATOM 0 HA TYR A 150 6.691 -1.150 -0.881 1.00 0.00 H new ATOM 0 HB2 TYR A 150 8.861 -0.388 0.152 1.00 0.00 H new ATOM 0 HB3 TYR A 150 7.958 0.776 1.100 1.00 0.00 H new ATOM 0 HD1 TYR A 150 8.352 -2.883 0.504 1.00 0.00 H new ATOM 0 HD2 TYR A 150 6.994 0.147 3.178 1.00 0.00 H new ATOM 0 HE1 TYR A 150 8.072 -4.566 2.268 1.00 0.00 H new ATOM 0 HE2 TYR A 150 6.700 -1.540 4.941 1.00 0.00 H new ATOM 0 HH TYR A 150 6.880 -3.667 5.516 1.00 0.00 H new ATOM 150 N ARG A 151 5.289 1.610 0.109 1.00 0.00 N ATOM 151 CA ARG A 151 4.107 2.234 0.694 1.00 0.00 C ATOM 152 C ARG A 151 2.917 2.223 -0.267 1.00 0.00 C ATOM 153 O ARG A 151 1.795 2.494 0.143 1.00 0.00 O ATOM 154 CB ARG A 151 4.451 3.677 1.101 1.00 0.00 C ATOM 155 CG ARG A 151 5.093 4.501 -0.016 1.00 0.00 C ATOM 156 CD ARG A 151 4.066 4.985 -1.030 1.00 0.00 C ATOM 157 NE ARG A 151 4.669 5.321 -2.320 1.00 0.00 N ATOM 158 CZ ARG A 151 4.056 6.036 -3.262 1.00 0.00 C ATOM 159 NH1 ARG A 151 2.831 6.513 -3.053 1.00 0.00 N ATOM 160 NH2 ARG A 151 4.672 6.276 -4.412 1.00 0.00 N ATOM 0 H ARG A 151 5.941 2.273 -0.311 1.00 0.00 H new ATOM 0 HA ARG A 151 3.814 1.657 1.571 1.00 0.00 H new ATOM 0 HB2 ARG A 151 3.541 4.178 1.431 1.00 0.00 H new ATOM 0 HB3 ARG A 151 5.128 3.651 1.955 1.00 0.00 H new ATOM 0 HG2 ARG A 151 5.608 5.359 0.416 1.00 0.00 H new ATOM 0 HG3 ARG A 151 5.847 3.899 -0.523 1.00 0.00 H new ATOM 0 HD2 ARG A 151 3.311 4.212 -1.175 1.00 0.00 H new ATOM 0 HD3 ARG A 151 3.553 5.861 -0.633 1.00 0.00 H new ATOM 0 HE ARG A 151 5.614 4.988 -2.509 1.00 0.00 H new ATOM 0 HH11 ARG A 151 2.357 6.332 -2.168 1.00 0.00 H new ATOM 0 HH12 ARG A 151 2.366 7.060 -3.778 1.00 0.00 H new ATOM 0 HH21 ARG A 151 5.612 5.913 -4.573 1.00 0.00 H new ATOM 0 HH22 ARG A 151 4.206 6.823 -5.136 1.00 0.00 H new ATOM 174 N GLU A 152 3.178 1.897 -1.534 1.00 0.00 N ATOM 175 CA GLU A 152 2.194 2.052 -2.616 1.00 0.00 C ATOM 176 C GLU A 152 0.820 1.491 -2.262 1.00 0.00 C ATOM 177 O GLU A 152 -0.090 2.220 -1.879 1.00 0.00 O ATOM 178 CB GLU A 152 2.671 1.336 -3.872 1.00 0.00 C ATOM 179 CG GLU A 152 1.759 1.574 -5.065 1.00 0.00 C ATOM 180 CD GLU A 152 1.979 0.584 -6.179 1.00 0.00 C ATOM 181 OE1 GLU A 152 1.648 -0.605 -5.990 1.00 0.00 O ATOM 182 OE2 GLU A 152 2.468 0.992 -7.249 1.00 0.00 O ATOM 0 H GLU A 152 4.074 1.519 -1.842 1.00 0.00 H new ATOM 0 HA GLU A 152 2.101 3.126 -2.778 1.00 0.00 H new ATOM 0 HB2 GLU A 152 3.678 1.673 -4.117 1.00 0.00 H new ATOM 0 HB3 GLU A 152 2.732 0.266 -3.674 1.00 0.00 H new ATOM 0 HG2 GLU A 152 0.721 1.520 -4.738 1.00 0.00 H new ATOM 0 HG3 GLU A 152 1.922 2.583 -5.445 1.00 0.00 H new ATOM 189 N ASN A 153 0.684 0.184 -2.416 1.00 0.00 N ATOM 190 CA ASN A 153 -0.586 -0.488 -2.206 1.00 0.00 C ATOM 191 C ASN A 153 -0.588 -1.152 -0.844 1.00 0.00 C ATOM 192 O ASN A 153 -1.488 -1.920 -0.506 1.00 0.00 O ATOM 193 CB ASN A 153 -0.834 -1.526 -3.312 1.00 0.00 C ATOM 194 CG ASN A 153 0.184 -2.657 -3.306 1.00 0.00 C ATOM 195 OD1 ASN A 153 0.004 -3.666 -2.627 1.00 0.00 O ATOM 196 ND2 ASN A 153 1.250 -2.512 -4.082 1.00 0.00 N ATOM 0 H ASN A 153 1.446 -0.437 -2.688 1.00 0.00 H new ATOM 0 HA ASN A 153 -1.390 0.247 -2.245 1.00 0.00 H new ATOM 0 HB2 ASN A 153 -1.834 -1.944 -3.193 1.00 0.00 H new ATOM 0 HB3 ASN A 153 -0.810 -1.028 -4.281 1.00 0.00 H new ATOM 0 HD21 ASN A 153 1.951 -3.251 -4.128 1.00 0.00 H new ATOM 0 HD22 ASN A 153 1.368 -1.661 -4.633 1.00 0.00 H new ATOM 203 N MET A 154 0.424 -0.828 -0.059 1.00 0.00 N ATOM 204 CA MET A 154 0.597 -1.448 1.239 1.00 0.00 C ATOM 205 C MET A 154 0.192 -0.476 2.342 1.00 0.00 C ATOM 206 O MET A 154 -0.194 -0.878 3.441 1.00 0.00 O ATOM 207 CB MET A 154 2.043 -1.913 1.425 1.00 0.00 C ATOM 208 CG MET A 154 2.242 -2.830 2.620 1.00 0.00 C ATOM 209 SD MET A 154 3.910 -3.506 2.696 1.00 0.00 S ATOM 210 CE MET A 154 3.757 -4.609 4.098 1.00 0.00 C ATOM 0 H MET A 154 1.137 -0.139 -0.299 1.00 0.00 H new ATOM 0 HA MET A 154 -0.048 -2.325 1.298 1.00 0.00 H new ATOM 0 HB2 MET A 154 2.367 -2.431 0.523 1.00 0.00 H new ATOM 0 HB3 MET A 154 2.684 -1.039 1.538 1.00 0.00 H new ATOM 0 HG2 MET A 154 2.034 -2.278 3.537 1.00 0.00 H new ATOM 0 HG3 MET A 154 1.523 -3.648 2.571 1.00 0.00 H new ATOM 0 HE1 MET A 154 4.711 -5.106 4.275 1.00 0.00 H new ATOM 0 HE2 MET A 154 3.476 -4.037 4.982 1.00 0.00 H new ATOM 0 HE3 MET A 154 2.991 -5.356 3.891 1.00 0.00 H new ATOM 220 N ALA A 155 0.283 0.809 2.033 1.00 0.00 N ATOM 221 CA ALA A 155 -0.172 1.856 2.930 1.00 0.00 C ATOM 222 C ALA A 155 -1.146 2.764 2.193 1.00 0.00 C ATOM 223 O ALA A 155 -0.753 3.762 1.586 1.00 0.00 O ATOM 224 CB ALA A 155 1.006 2.653 3.474 1.00 0.00 C ATOM 0 H ALA A 155 0.673 1.153 1.156 1.00 0.00 H new ATOM 0 HA ALA A 155 -0.682 1.401 3.779 1.00 0.00 H new ATOM 0 HB1 ALA A 155 0.640 3.432 4.143 1.00 0.00 H new ATOM 0 HB2 ALA A 155 1.674 1.988 4.022 1.00 0.00 H new ATOM 0 HB3 ALA A 155 1.548 3.111 2.647 1.00 0.00 H new ATOM 230 N ARG A 156 -2.416 2.396 2.223 1.00 0.00 N ATOM 231 CA ARG A 156 -3.428 3.113 1.482 1.00 0.00 C ATOM 232 C ARG A 156 -4.285 3.964 2.397 1.00 0.00 C ATOM 233 O ARG A 156 -3.860 4.363 3.481 1.00 0.00 O ATOM 234 CB ARG A 156 -4.300 2.139 0.692 1.00 0.00 C ATOM 235 CG ARG A 156 -3.898 2.050 -0.768 1.00 0.00 C ATOM 236 CD ARG A 156 -3.913 3.430 -1.402 1.00 0.00 C ATOM 237 NE ARG A 156 -3.451 3.421 -2.787 1.00 0.00 N ATOM 238 CZ ARG A 156 -3.045 4.511 -3.442 1.00 0.00 C ATOM 239 NH1 ARG A 156 -2.949 5.673 -2.804 1.00 0.00 N ATOM 240 NH2 ARG A 156 -2.710 4.429 -4.723 1.00 0.00 N ATOM 0 H ARG A 156 -2.767 1.601 2.756 1.00 0.00 H new ATOM 0 HA ARG A 156 -2.921 3.779 0.784 1.00 0.00 H new ATOM 0 HB2 ARG A 156 -4.235 1.149 1.144 1.00 0.00 H new ATOM 0 HB3 ARG A 156 -5.342 2.452 0.760 1.00 0.00 H new ATOM 0 HG2 ARG A 156 -2.903 1.614 -0.853 1.00 0.00 H new ATOM 0 HG3 ARG A 156 -4.582 1.390 -1.301 1.00 0.00 H new ATOM 0 HD2 ARG A 156 -4.926 3.831 -1.364 1.00 0.00 H new ATOM 0 HD3 ARG A 156 -3.283 4.100 -0.818 1.00 0.00 H new ATOM 0 HE ARG A 156 -3.438 2.530 -3.283 1.00 0.00 H new ATOM 0 HH11 ARG A 156 -3.186 5.732 -1.814 1.00 0.00 H new ATOM 0 HH12 ARG A 156 -2.639 6.506 -3.305 1.00 0.00 H new ATOM 0 HH21 ARG A 156 -2.763 3.533 -5.208 1.00 0.00 H new ATOM 0 HH22 ARG A 156 -2.400 5.262 -5.223 1.00 0.00 H new ATOM 254 N TYR A 157 -5.494 4.242 1.944 1.00 0.00 N ATOM 255 CA TYR A 157 -6.388 5.129 2.659 1.00 0.00 C ATOM 256 C TYR A 157 -6.939 4.439 3.899 1.00 0.00 C ATOM 257 O TYR A 157 -7.177 3.232 3.885 1.00 0.00 O ATOM 258 CB TYR A 157 -7.537 5.578 1.755 1.00 0.00 C ATOM 259 CG TYR A 157 -7.082 6.267 0.493 1.00 0.00 C ATOM 260 CD1 TYR A 157 -6.682 7.595 0.510 1.00 0.00 C ATOM 261 CD2 TYR A 157 -7.052 5.586 -0.718 1.00 0.00 C ATOM 262 CE1 TYR A 157 -6.267 8.227 -0.646 1.00 0.00 C ATOM 263 CE2 TYR A 157 -6.639 6.210 -1.877 1.00 0.00 C ATOM 264 CZ TYR A 157 -6.247 7.530 -1.836 1.00 0.00 C ATOM 265 OH TYR A 157 -5.831 8.155 -2.989 1.00 0.00 O ATOM 0 H TYR A 157 -5.879 3.863 1.079 1.00 0.00 H new ATOM 0 HA TYR A 157 -5.823 6.009 2.967 1.00 0.00 H new ATOM 0 HB2 TYR A 157 -8.138 4.709 1.487 1.00 0.00 H new ATOM 0 HB3 TYR A 157 -8.185 6.253 2.314 1.00 0.00 H new ATOM 0 HD1 TYR A 157 -6.695 8.143 1.441 1.00 0.00 H new ATOM 0 HD2 TYR A 157 -7.357 4.551 -0.752 1.00 0.00 H new ATOM 0 HE1 TYR A 157 -5.960 9.262 -0.618 1.00 0.00 H new ATOM 0 HE2 TYR A 157 -6.623 5.667 -2.811 1.00 0.00 H new ATOM 0 HH TYR A 157 -5.876 7.524 -3.738 1.00 0.00 H new ATOM 275 N PRO A 158 -7.156 5.201 4.983 1.00 0.00 N ATOM 276 CA PRO A 158 -7.656 4.663 6.258 1.00 0.00 C ATOM 277 C PRO A 158 -9.060 4.067 6.143 1.00 0.00 C ATOM 278 O PRO A 158 -9.519 3.360 7.039 1.00 0.00 O ATOM 279 CB PRO A 158 -7.672 5.884 7.188 1.00 0.00 C ATOM 280 CG PRO A 158 -6.777 6.883 6.538 1.00 0.00 C ATOM 281 CD PRO A 158 -6.913 6.651 5.064 1.00 0.00 C ATOM 0 HA PRO A 158 -7.031 3.844 6.614 1.00 0.00 H new ATOM 0 HB2 PRO A 158 -8.682 6.277 7.304 1.00 0.00 H new ATOM 0 HB3 PRO A 158 -7.314 5.625 8.184 1.00 0.00 H new ATOM 0 HG2 PRO A 158 -7.068 7.900 6.803 1.00 0.00 H new ATOM 0 HG3 PRO A 158 -5.744 6.752 6.861 1.00 0.00 H new ATOM 0 HD2 PRO A 158 -7.737 7.224 4.639 1.00 0.00 H new ATOM 0 HD3 PRO A 158 -6.012 6.941 4.524 1.00 0.00 H new ATOM 289 N ASN A 159 -9.735 4.345 5.035 1.00 0.00 N ATOM 290 CA ASN A 159 -11.084 3.834 4.818 1.00 0.00 C ATOM 291 C ASN A 159 -11.090 2.669 3.829 1.00 0.00 C ATOM 292 O ASN A 159 -12.139 2.091 3.544 1.00 0.00 O ATOM 293 CB ASN A 159 -12.027 4.950 4.342 1.00 0.00 C ATOM 294 CG ASN A 159 -11.478 5.749 3.173 1.00 0.00 C ATOM 295 OD1 ASN A 159 -10.720 5.241 2.348 1.00 0.00 O ATOM 296 ND2 ASN A 159 -11.857 7.014 3.100 1.00 0.00 N ATOM 0 H ASN A 159 -9.373 4.920 4.274 1.00 0.00 H new ATOM 0 HA ASN A 159 -11.448 3.462 5.776 1.00 0.00 H new ATOM 0 HB2 ASN A 159 -12.982 4.510 4.055 1.00 0.00 H new ATOM 0 HB3 ASN A 159 -12.225 5.627 5.173 1.00 0.00 H new ATOM 0 HD21 ASN A 159 -11.519 7.605 2.340 1.00 0.00 H new ATOM 0 HD22 ASN A 159 -12.487 7.399 3.804 1.00 0.00 H new ATOM 303 N GLN A 160 -9.917 2.316 3.320 1.00 0.00 N ATOM 304 CA GLN A 160 -9.798 1.193 2.405 1.00 0.00 C ATOM 305 C GLN A 160 -9.699 -0.107 3.188 1.00 0.00 C ATOM 306 O GLN A 160 -8.656 -0.418 3.763 1.00 0.00 O ATOM 307 CB GLN A 160 -8.575 1.361 1.497 1.00 0.00 C ATOM 308 CG GLN A 160 -8.694 2.511 0.509 1.00 0.00 C ATOM 309 CD GLN A 160 -9.450 2.148 -0.758 1.00 0.00 C ATOM 310 OE1 GLN A 160 -10.374 1.200 -0.666 1.00 0.00 O flip ATOM 311 NE2 GLN A 160 -9.193 2.710 -1.818 1.00 0.00 N flip ATOM 0 H GLN A 160 -9.038 2.791 3.526 1.00 0.00 H new ATOM 0 HA GLN A 160 -10.688 1.162 1.776 1.00 0.00 H new ATOM 0 HB2 GLN A 160 -7.693 1.518 2.118 1.00 0.00 H new ATOM 0 HB3 GLN A 160 -8.415 0.435 0.944 1.00 0.00 H new ATOM 0 HG2 GLN A 160 -9.197 3.347 0.996 1.00 0.00 H new ATOM 0 HG3 GLN A 160 -7.695 2.853 0.240 1.00 0.00 H new ATOM 0 HE21 GLN A 160 -8.476 3.435 -1.850 1.00 0.00 H new ATOM 0 HE22 GLN A 160 -9.697 2.453 -2.667 1.00 0.00 H new ATOM 320 N VAL A 161 -10.795 -0.850 3.236 1.00 0.00 N ATOM 321 CA VAL A 161 -10.811 -2.128 3.936 1.00 0.00 C ATOM 322 C VAL A 161 -9.958 -3.153 3.194 1.00 0.00 C ATOM 323 O VAL A 161 -9.403 -4.072 3.794 1.00 0.00 O ATOM 324 CB VAL A 161 -12.245 -2.667 4.134 1.00 0.00 C ATOM 325 CG1 VAL A 161 -13.028 -1.751 5.061 1.00 0.00 C ATOM 326 CG2 VAL A 161 -12.965 -2.821 2.804 1.00 0.00 C ATOM 0 H VAL A 161 -11.681 -0.593 2.801 1.00 0.00 H new ATOM 0 HA VAL A 161 -10.388 -1.958 4.926 1.00 0.00 H new ATOM 0 HB VAL A 161 -12.175 -3.654 4.591 1.00 0.00 H new ATOM 0 HG11 VAL A 161 -14.037 -2.142 5.192 1.00 0.00 H new ATOM 0 HG12 VAL A 161 -12.530 -1.701 6.029 1.00 0.00 H new ATOM 0 HG13 VAL A 161 -13.080 -0.752 4.627 1.00 0.00 H new ATOM 0 HG21 VAL A 161 -13.971 -3.202 2.977 1.00 0.00 H new ATOM 0 HG22 VAL A 161 -13.024 -1.852 2.308 1.00 0.00 H new ATOM 0 HG23 VAL A 161 -12.416 -3.519 2.172 1.00 0.00 H new ATOM 336 N TYR A 162 -9.845 -2.970 1.888 1.00 0.00 N ATOM 337 CA TYR A 162 -8.975 -3.784 1.063 1.00 0.00 C ATOM 338 C TYR A 162 -8.167 -2.880 0.144 1.00 0.00 C ATOM 339 O TYR A 162 -7.875 -1.736 0.492 1.00 0.00 O ATOM 340 CB TYR A 162 -9.792 -4.787 0.246 1.00 0.00 C ATOM 341 CG TYR A 162 -10.304 -5.964 1.046 1.00 0.00 C ATOM 342 CD1 TYR A 162 -9.495 -7.068 1.280 1.00 0.00 C ATOM 343 CD2 TYR A 162 -11.595 -5.976 1.560 1.00 0.00 C ATOM 344 CE1 TYR A 162 -9.956 -8.151 2.003 1.00 0.00 C ATOM 345 CE2 TYR A 162 -12.061 -7.054 2.286 1.00 0.00 C ATOM 346 CZ TYR A 162 -11.239 -8.138 2.503 1.00 0.00 C ATOM 347 OH TYR A 162 -11.703 -9.216 3.219 1.00 0.00 O ATOM 0 H TYR A 162 -10.355 -2.252 1.373 1.00 0.00 H new ATOM 0 HA TYR A 162 -8.296 -4.347 1.703 1.00 0.00 H new ATOM 0 HB2 TYR A 162 -10.640 -4.269 -0.202 1.00 0.00 H new ATOM 0 HB3 TYR A 162 -9.177 -5.159 -0.573 1.00 0.00 H new ATOM 0 HD1 TYR A 162 -8.488 -7.080 0.890 1.00 0.00 H new ATOM 0 HD2 TYR A 162 -12.244 -5.129 1.389 1.00 0.00 H new ATOM 0 HE1 TYR A 162 -9.314 -9.002 2.175 1.00 0.00 H new ATOM 0 HE2 TYR A 162 -13.066 -7.047 2.682 1.00 0.00 H new ATOM 0 HH TYR A 162 -12.626 -9.048 3.502 1.00 0.00 H new ATOM 357 N TYR A 163 -7.828 -3.384 -1.028 1.00 0.00 N ATOM 358 CA TYR A 163 -7.031 -2.639 -1.977 1.00 0.00 C ATOM 359 C TYR A 163 -7.900 -1.616 -2.688 1.00 0.00 C ATOM 360 O TYR A 163 -7.706 -0.411 -2.553 1.00 0.00 O ATOM 361 CB TYR A 163 -6.422 -3.600 -2.988 1.00 0.00 C ATOM 362 CG TYR A 163 -5.333 -4.485 -2.424 1.00 0.00 C ATOM 363 CD1 TYR A 163 -4.015 -4.046 -2.375 1.00 0.00 C ATOM 364 CD2 TYR A 163 -5.618 -5.759 -1.948 1.00 0.00 C ATOM 365 CE1 TYR A 163 -3.014 -4.852 -1.867 1.00 0.00 C ATOM 366 CE2 TYR A 163 -4.622 -6.569 -1.438 1.00 0.00 C ATOM 367 CZ TYR A 163 -3.323 -6.112 -1.400 1.00 0.00 C ATOM 368 OH TYR A 163 -2.329 -6.919 -0.896 1.00 0.00 O ATOM 0 H TYR A 163 -8.097 -4.316 -1.345 1.00 0.00 H new ATOM 0 HA TYR A 163 -6.232 -2.116 -1.451 1.00 0.00 H new ATOM 0 HB2 TYR A 163 -7.213 -4.230 -3.395 1.00 0.00 H new ATOM 0 HB3 TYR A 163 -6.013 -3.025 -3.819 1.00 0.00 H new ATOM 0 HD1 TYR A 163 -3.769 -3.060 -2.740 1.00 0.00 H new ATOM 0 HD2 TYR A 163 -6.635 -6.122 -1.977 1.00 0.00 H new ATOM 0 HE1 TYR A 163 -1.995 -4.497 -1.836 1.00 0.00 H new ATOM 0 HE2 TYR A 163 -4.861 -7.556 -1.071 1.00 0.00 H new ATOM 0 HH TYR A 163 -2.715 -7.773 -0.609 1.00 0.00 H new ATOM 378 N ARG A 164 -8.857 -2.119 -3.447 1.00 0.00 N ATOM 379 CA ARG A 164 -9.845 -1.273 -4.099 1.00 0.00 C ATOM 380 C ARG A 164 -11.111 -1.159 -3.243 1.00 0.00 C ATOM 381 O ARG A 164 -11.599 -0.049 -3.026 1.00 0.00 O ATOM 382 CB ARG A 164 -10.207 -1.812 -5.485 1.00 0.00 C ATOM 383 CG ARG A 164 -9.012 -2.038 -6.391 1.00 0.00 C ATOM 384 CD ARG A 164 -9.450 -2.539 -7.752 1.00 0.00 C ATOM 385 NE ARG A 164 -8.324 -2.920 -8.596 1.00 0.00 N ATOM 386 CZ ARG A 164 -8.464 -3.448 -9.809 1.00 0.00 C ATOM 387 NH1 ARG A 164 -9.670 -3.606 -10.338 1.00 0.00 N ATOM 388 NH2 ARG A 164 -7.397 -3.794 -10.504 1.00 0.00 N ATOM 0 H ARG A 164 -8.973 -3.116 -3.629 1.00 0.00 H new ATOM 0 HA ARG A 164 -9.403 -0.283 -4.215 1.00 0.00 H new ATOM 0 HB2 ARG A 164 -10.745 -2.753 -5.368 1.00 0.00 H new ATOM 0 HB3 ARG A 164 -10.889 -1.113 -5.968 1.00 0.00 H new ATOM 0 HG2 ARG A 164 -8.455 -1.108 -6.504 1.00 0.00 H new ATOM 0 HG3 ARG A 164 -8.336 -2.760 -5.934 1.00 0.00 H new ATOM 0 HD2 ARG A 164 -10.111 -3.397 -7.624 1.00 0.00 H new ATOM 0 HD3 ARG A 164 -10.029 -1.762 -8.252 1.00 0.00 H new ATOM 0 HE ARG A 164 -7.380 -2.774 -8.238 1.00 0.00 H new ATOM 0 HH11 ARG A 164 -10.498 -3.322 -9.814 1.00 0.00 H new ATOM 0 HH12 ARG A 164 -9.770 -4.012 -11.269 1.00 0.00 H new ATOM 0 HH21 ARG A 164 -6.466 -3.657 -10.111 1.00 0.00 H new ATOM 0 HH22 ARG A 164 -7.503 -4.199 -11.434 1.00 0.00 H new ATOM 402 N PRO A 165 -11.679 -2.306 -2.766 1.00 0.00 N ATOM 403 CA PRO A 165 -12.878 -2.314 -1.917 1.00 0.00 C ATOM 404 C PRO A 165 -12.860 -1.255 -0.819 1.00 0.00 C ATOM 405 O PRO A 165 -12.011 -1.274 0.080 1.00 0.00 O ATOM 406 CB PRO A 165 -12.869 -3.714 -1.310 1.00 0.00 C ATOM 407 CG PRO A 165 -12.236 -4.561 -2.353 1.00 0.00 C ATOM 408 CD PRO A 165 -11.222 -3.688 -3.044 1.00 0.00 C ATOM 0 HA PRO A 165 -13.772 -2.080 -2.495 1.00 0.00 H new ATOM 0 HB2 PRO A 165 -12.303 -3.740 -0.379 1.00 0.00 H new ATOM 0 HB3 PRO A 165 -13.879 -4.054 -1.080 1.00 0.00 H new ATOM 0 HG2 PRO A 165 -11.759 -5.435 -1.909 1.00 0.00 H new ATOM 0 HG3 PRO A 165 -12.980 -4.929 -3.060 1.00 0.00 H new ATOM 0 HD2 PRO A 165 -10.218 -3.861 -2.656 1.00 0.00 H new ATOM 0 HD3 PRO A 165 -11.189 -3.888 -4.115 1.00 0.00 H new ATOM 416 N VAL A 166 -13.799 -0.327 -0.914 1.00 0.00 N ATOM 417 CA VAL A 166 -13.951 0.727 0.075 1.00 0.00 C ATOM 418 C VAL A 166 -15.372 0.699 0.640 1.00 0.00 C ATOM 419 O VAL A 166 -15.628 1.153 1.755 1.00 0.00 O ATOM 420 CB VAL A 166 -13.640 2.120 -0.533 1.00 0.00 C ATOM 421 CG1 VAL A 166 -14.636 2.475 -1.630 1.00 0.00 C ATOM 422 CG2 VAL A 166 -13.616 3.195 0.547 1.00 0.00 C ATOM 0 H VAL A 166 -14.475 -0.284 -1.677 1.00 0.00 H new ATOM 0 HA VAL A 166 -13.237 0.550 0.879 1.00 0.00 H new ATOM 0 HB VAL A 166 -12.648 2.072 -0.983 1.00 0.00 H new ATOM 0 HG11 VAL A 166 -14.394 3.456 -2.038 1.00 0.00 H new ATOM 0 HG12 VAL A 166 -14.584 1.729 -2.423 1.00 0.00 H new ATOM 0 HG13 VAL A 166 -15.644 2.494 -1.215 1.00 0.00 H new ATOM 0 HG21 VAL A 166 -13.396 4.161 0.094 1.00 0.00 H new ATOM 0 HG22 VAL A 166 -14.588 3.238 1.039 1.00 0.00 H new ATOM 0 HG23 VAL A 166 -12.847 2.955 1.282 1.00 0.00 H new ATOM 432 N CYS A 167 -16.284 0.131 -0.134 1.00 0.00 N ATOM 433 CA CYS A 167 -17.672 0.019 0.267 1.00 0.00 C ATOM 434 C CYS A 167 -18.102 -1.444 0.266 1.00 0.00 C ATOM 435 O CYS A 167 -18.180 -2.039 1.358 1.00 0.00 O ATOM 436 CB CYS A 167 -18.553 0.850 -0.668 1.00 0.00 C ATOM 437 SG CYS A 167 -18.211 0.597 -2.428 1.00 0.00 S ATOM 438 OXT CYS A 167 -18.311 -2.009 -0.831 1.00 0.00 O ATOM 0 H CYS A 167 -16.081 -0.263 -1.053 1.00 0.00 H new ATOM 0 HA CYS A 167 -17.786 0.405 1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 167 -19.598 0.609 -0.474 1.00 0.00 H new ATOM 0 HB3 CYS A 167 -18.420 1.906 -0.431 1.00 0.00 H new ATOM 0 HG CYS A 167 -18.029 -0.670 -2.657 1.00 0.00 H new TER 444 CYS A 167