USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 224 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 13 TYR OH : rot 180:sc= 0.00399 USER MOD Set 1.2: A 17 GLN : amide:sc= 1.02 K(o=4.3,f=-5.4!) USER MOD Set 1.3: A 20 LYS NZ :NH3+ -120:sc= 3.31 (180deg=-0.0764) USER MOD Set 2.1: A 1 HIS N :NH3+ 167:sc= -0.253! (180deg=-0.875!) USER MOD Set 2.2: A 5 THR OG1 : rot -88:sc= 0.812 USER MOD Single : A 1 HIS : no HD1:sc= -2.51! C(o=-2.5!,f=-3.2!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= -0.158 USER MOD Single : A 11 SER OG : rot 40:sc= 0.447 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -174:sc= -1.42! (180deg=-1.65!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -18.219 2.008 6.149 1.00 0.00 N ATOM 2 CA HIS A 1 -19.681 2.153 6.483 1.00 0.00 C ATOM 3 C HIS A 1 -20.505 1.632 5.289 1.00 0.00 C ATOM 4 O HIS A 1 -19.976 0.794 4.589 1.00 0.00 O ATOM 5 CB HIS A 1 -20.009 3.657 6.770 1.00 0.00 C ATOM 6 CG HIS A 1 -19.473 4.060 8.127 1.00 0.00 C ATOM 7 ND1 HIS A 1 -19.429 5.275 8.547 1.00 0.00 N ATOM 8 CD2 HIS A 1 -18.947 3.323 9.171 1.00 0.00 C ATOM 9 CE1 HIS A 1 -18.923 5.307 9.742 1.00 0.00 C ATOM 10 NE2 HIS A 1 -18.609 4.113 10.166 1.00 0.00 N ATOM 0 H1 HIS A 1 -17.651 2.547 6.834 1.00 0.00 H new ATOM 0 H2 HIS A 1 -17.951 1.004 6.192 1.00 0.00 H new ATOM 0 H3 HIS A 1 -18.044 2.372 5.191 1.00 0.00 H new ATOM 0 HA HIS A 1 -19.929 1.576 7.374 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -19.570 4.286 5.996 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -21.087 3.815 6.735 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -18.830 2.249 9.170 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -18.779 6.211 10.315 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -18.197 3.853 11.062 1.00 0.00 H new ATOM 20 N ALA A 2 -21.727 2.082 5.087 1.00 0.00 N ATOM 21 CA ALA A 2 -22.557 1.602 3.919 1.00 0.00 C ATOM 22 C ALA A 2 -21.672 1.452 2.641 1.00 0.00 C ATOM 23 O ALA A 2 -20.700 2.172 2.535 1.00 0.00 O ATOM 24 CB ALA A 2 -23.685 2.642 3.729 1.00 0.00 C ATOM 0 H ALA A 2 -22.191 2.766 5.684 1.00 0.00 H new ATOM 0 HA ALA A 2 -22.983 0.616 4.105 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -24.318 2.343 2.894 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -24.285 2.698 4.637 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -23.248 3.619 3.522 1.00 0.00 H new ATOM 30 N GLU A 3 -22.034 0.568 1.757 1.00 0.00 N ATOM 31 CA GLU A 3 -21.263 0.311 0.480 1.00 0.00 C ATOM 32 C GLU A 3 -19.692 0.417 0.597 1.00 0.00 C ATOM 33 O GLU A 3 -18.944 0.688 -0.320 1.00 0.00 O ATOM 34 CB GLU A 3 -21.882 1.308 -0.520 1.00 0.00 C ATOM 35 CG GLU A 3 -21.578 0.869 -1.983 1.00 0.00 C ATOM 36 CD GLU A 3 -22.415 1.679 -2.967 1.00 0.00 C ATOM 37 OE1 GLU A 3 -22.188 2.874 -3.012 1.00 0.00 O ATOM 38 OE2 GLU A 3 -23.229 1.035 -3.602 1.00 0.00 O ATOM 0 H GLU A 3 -22.864 -0.017 1.860 1.00 0.00 H new ATOM 0 HA GLU A 3 -21.362 -0.727 0.164 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -22.960 1.364 -0.367 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -21.482 2.306 -0.343 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -20.518 1.007 -2.198 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -21.792 -0.193 -2.102 1.00 0.00 H new ATOM 45 N GLY A 4 -19.198 0.191 1.791 1.00 0.00 N ATOM 46 CA GLY A 4 -17.711 0.244 2.060 1.00 0.00 C ATOM 47 C GLY A 4 -17.287 1.542 2.728 1.00 0.00 C ATOM 48 O GLY A 4 -16.917 1.565 3.886 1.00 0.00 O ATOM 0 H GLY A 4 -19.766 -0.032 2.609 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.429 -0.596 2.694 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.171 0.129 1.120 1.00 0.00 H new ATOM 52 N THR A 5 -17.385 2.592 1.966 1.00 0.00 N ATOM 53 CA THR A 5 -17.009 4.002 2.417 1.00 0.00 C ATOM 54 C THR A 5 -16.051 4.102 3.634 1.00 0.00 C ATOM 55 O THR A 5 -14.855 3.920 3.507 1.00 0.00 O ATOM 56 CB THR A 5 -18.311 4.776 2.749 1.00 0.00 C ATOM 57 OG1 THR A 5 -18.957 3.988 3.747 1.00 0.00 O ATOM 58 CG2 THR A 5 -19.300 4.740 1.602 1.00 0.00 C ATOM 0 H THR A 5 -17.723 2.550 1.004 1.00 0.00 H new ATOM 0 HA THR A 5 -16.453 4.429 1.582 1.00 0.00 H new ATOM 0 HB THR A 5 -18.057 5.804 3.008 1.00 0.00 H new ATOM 0 HG1 THR A 5 -19.532 3.322 3.316 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.197 5.294 1.878 1.00 0.00 H new ATOM 0 HG22 THR A 5 -18.850 5.194 0.719 1.00 0.00 H new ATOM 0 HG23 THR A 5 -19.565 3.706 1.383 1.00 0.00 H new ATOM 66 N PHE A 6 -16.557 4.380 4.808 1.00 0.00 N ATOM 67 CA PHE A 6 -15.626 4.474 5.986 1.00 0.00 C ATOM 68 C PHE A 6 -15.094 3.055 6.312 1.00 0.00 C ATOM 69 O PHE A 6 -15.810 2.195 6.803 1.00 0.00 O ATOM 70 CB PHE A 6 -16.371 5.064 7.212 1.00 0.00 C ATOM 71 CG PHE A 6 -15.328 5.170 8.336 1.00 0.00 C ATOM 72 CD1 PHE A 6 -14.246 6.019 8.211 1.00 0.00 C ATOM 73 CD2 PHE A 6 -15.444 4.405 9.477 1.00 0.00 C ATOM 74 CE1 PHE A 6 -13.297 6.099 9.209 1.00 0.00 C ATOM 75 CE2 PHE A 6 -14.499 4.484 10.475 1.00 0.00 C ATOM 76 CZ PHE A 6 -13.423 5.330 10.341 1.00 0.00 C ATOM 0 H PHE A 6 -17.544 4.543 5.006 1.00 0.00 H new ATOM 0 HA PHE A 6 -14.792 5.133 5.746 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -16.792 6.042 6.978 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -17.200 4.422 7.510 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -14.142 6.626 7.324 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -16.285 3.737 9.589 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -12.455 6.766 9.101 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -14.603 3.881 11.365 1.00 0.00 H new ATOM 0 HZ PHE A 6 -12.680 5.390 11.122 1.00 0.00 H new ATOM 86 N THR A 7 -13.841 2.935 5.979 1.00 0.00 N ATOM 87 CA THR A 7 -12.964 1.708 6.130 1.00 0.00 C ATOM 88 C THR A 7 -11.630 2.057 5.431 1.00 0.00 C ATOM 89 O THR A 7 -10.539 1.712 5.846 1.00 0.00 O ATOM 90 CB THR A 7 -13.648 0.495 5.450 1.00 0.00 C ATOM 91 OG1 THR A 7 -12.679 -0.528 5.541 1.00 0.00 O ATOM 92 CG2 THR A 7 -13.781 0.593 3.950 1.00 0.00 C ATOM 0 H THR A 7 -13.330 3.715 5.565 1.00 0.00 H new ATOM 0 HA THR A 7 -12.798 1.442 7.174 1.00 0.00 H new ATOM 0 HB THR A 7 -14.628 0.379 5.913 1.00 0.00 H new ATOM 0 HG1 THR A 7 -13.029 -1.347 5.132 1.00 0.00 H new ATOM 0 HG21 THR A 7 -14.271 -0.303 3.569 1.00 0.00 H new ATOM 0 HG22 THR A 7 -14.376 1.469 3.694 1.00 0.00 H new ATOM 0 HG23 THR A 7 -12.791 0.683 3.502 1.00 0.00 H new ATOM 100 N SER A 8 -11.795 2.762 4.341 1.00 0.00 N ATOM 101 CA SER A 8 -10.664 3.255 3.465 1.00 0.00 C ATOM 102 C SER A 8 -9.306 3.449 4.174 1.00 0.00 C ATOM 103 O SER A 8 -8.298 2.899 3.775 1.00 0.00 O ATOM 104 CB SER A 8 -11.106 4.593 2.843 1.00 0.00 C ATOM 105 OG SER A 8 -11.423 5.396 3.986 1.00 0.00 O ATOM 0 H SER A 8 -12.716 3.035 3.998 1.00 0.00 H new ATOM 0 HA SER A 8 -10.483 2.475 2.725 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.313 5.040 2.244 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.968 4.467 2.188 1.00 0.00 H new ATOM 0 HG SER A 8 -11.718 6.283 3.691 1.00 0.00 H new ATOM 111 N ASP A 9 -9.363 4.234 5.211 1.00 0.00 N ATOM 112 CA ASP A 9 -8.198 4.595 6.071 1.00 0.00 C ATOM 113 C ASP A 9 -7.568 3.329 6.721 1.00 0.00 C ATOM 114 O ASP A 9 -6.623 2.753 6.207 1.00 0.00 O ATOM 115 CB ASP A 9 -8.854 5.644 7.023 1.00 0.00 C ATOM 116 CG ASP A 9 -7.994 5.915 8.228 1.00 0.00 C ATOM 117 OD1 ASP A 9 -7.154 6.775 8.088 1.00 0.00 O ATOM 118 OD2 ASP A 9 -8.257 5.223 9.194 1.00 0.00 O ATOM 0 H ASP A 9 -10.233 4.670 5.517 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.323 5.016 5.575 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.023 6.574 6.479 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.830 5.282 7.346 1.00 0.00 H new ATOM 123 N VAL A 10 -8.118 2.954 7.838 1.00 0.00 N ATOM 124 CA VAL A 10 -7.674 1.753 8.619 1.00 0.00 C ATOM 125 C VAL A 10 -7.198 0.614 7.684 1.00 0.00 C ATOM 126 O VAL A 10 -6.167 0.006 7.896 1.00 0.00 O ATOM 127 CB VAL A 10 -8.885 1.358 9.519 1.00 0.00 C ATOM 128 CG1 VAL A 10 -10.009 0.616 8.786 1.00 0.00 C ATOM 129 CG2 VAL A 10 -8.403 0.465 10.669 1.00 0.00 C ATOM 0 H VAL A 10 -8.897 3.453 8.268 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.805 1.967 9.241 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.300 2.302 9.873 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.809 0.381 9.489 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -10.401 1.246 7.988 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.618 -0.308 8.360 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -9.251 0.190 11.296 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -7.945 -0.437 10.262 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -7.669 1.006 11.267 1.00 0.00 H new ATOM 139 N SER A 11 -7.978 0.363 6.663 1.00 0.00 N ATOM 140 CA SER A 11 -7.650 -0.711 5.650 1.00 0.00 C ATOM 141 C SER A 11 -6.362 -0.294 4.920 1.00 0.00 C ATOM 142 O SER A 11 -5.362 -0.971 4.980 1.00 0.00 O ATOM 143 CB SER A 11 -8.819 -0.818 4.666 1.00 0.00 C ATOM 144 OG SER A 11 -8.370 -1.688 3.633 1.00 0.00 O ATOM 0 H SER A 11 -8.848 0.862 6.477 1.00 0.00 H new ATOM 0 HA SER A 11 -7.498 -1.680 6.125 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.708 -1.216 5.155 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.086 0.160 4.266 1.00 0.00 H new ATOM 0 HG SER A 11 -7.853 -2.422 4.025 1.00 0.00 H new ATOM 150 N SER A 12 -6.378 0.823 4.240 1.00 0.00 N ATOM 151 CA SER A 12 -5.145 1.302 3.505 1.00 0.00 C ATOM 152 C SER A 12 -3.885 1.116 4.375 1.00 0.00 C ATOM 153 O SER A 12 -2.859 0.608 3.969 1.00 0.00 O ATOM 154 CB SER A 12 -5.322 2.780 3.165 1.00 0.00 C ATOM 155 OG SER A 12 -4.119 3.093 2.463 1.00 0.00 O ATOM 0 H SER A 12 -7.190 1.434 4.156 1.00 0.00 H new ATOM 0 HA SER A 12 -5.020 0.717 2.594 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.205 2.950 2.549 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.437 3.390 4.061 1.00 0.00 H new ATOM 0 HG SER A 12 -4.133 4.035 2.194 1.00 0.00 H new ATOM 161 N TYR A 13 -4.018 1.545 5.599 1.00 0.00 N ATOM 162 CA TYR A 13 -2.890 1.436 6.573 1.00 0.00 C ATOM 163 C TYR A 13 -2.359 -0.032 6.780 1.00 0.00 C ATOM 164 O TYR A 13 -1.193 -0.233 7.105 1.00 0.00 O ATOM 165 CB TYR A 13 -3.403 2.078 7.894 1.00 0.00 C ATOM 166 CG TYR A 13 -2.181 2.077 8.795 1.00 0.00 C ATOM 167 CD1 TYR A 13 -1.221 3.050 8.639 1.00 0.00 C ATOM 168 CD2 TYR A 13 -2.002 1.083 9.724 1.00 0.00 C ATOM 169 CE1 TYR A 13 -0.081 3.015 9.409 1.00 0.00 C ATOM 170 CE2 TYR A 13 -0.861 1.053 10.489 1.00 0.00 C ATOM 171 CZ TYR A 13 0.092 2.015 10.322 1.00 0.00 C ATOM 172 OH TYR A 13 1.253 1.948 11.040 1.00 0.00 O ATOM 0 H TYR A 13 -4.867 1.971 5.972 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.015 1.959 6.188 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.777 3.088 7.729 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.220 1.502 8.328 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.362 3.839 7.915 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.759 0.323 9.854 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.675 3.777 9.291 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.719 0.271 11.220 1.00 0.00 H new ATOM 0 HH TYR A 13 1.218 1.180 11.647 1.00 0.00 H new ATOM 182 N LEU A 14 -3.249 -0.966 6.581 1.00 0.00 N ATOM 183 CA LEU A 14 -3.018 -2.453 6.700 1.00 0.00 C ATOM 184 C LEU A 14 -2.676 -3.020 5.311 1.00 0.00 C ATOM 185 O LEU A 14 -1.579 -3.525 5.160 1.00 0.00 O ATOM 186 CB LEU A 14 -4.319 -3.090 7.275 1.00 0.00 C ATOM 187 CG LEU A 14 -4.251 -3.300 8.804 1.00 0.00 C ATOM 188 CD1 LEU A 14 -3.944 -1.990 9.511 1.00 0.00 C ATOM 189 CD2 LEU A 14 -5.639 -3.736 9.259 1.00 0.00 C ATOM 0 H LEU A 14 -4.209 -0.743 6.318 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.185 -2.679 7.366 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.169 -2.450 7.037 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.496 -4.049 6.788 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.477 -4.032 9.036 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.900 -2.159 10.587 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.985 -1.606 9.165 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.727 -1.265 9.289 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.635 -3.896 10.337 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.364 -2.961 9.010 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.912 -4.664 8.756 1.00 0.00 H new ATOM 201 N GLU A 15 -3.539 -2.953 4.336 1.00 0.00 N ATOM 202 CA GLU A 15 -3.183 -3.501 2.969 1.00 0.00 C ATOM 203 C GLU A 15 -1.810 -2.858 2.623 1.00 0.00 C ATOM 204 O GLU A 15 -0.863 -3.446 2.133 1.00 0.00 O ATOM 205 CB GLU A 15 -4.266 -3.076 1.929 1.00 0.00 C ATOM 206 CG GLU A 15 -5.720 -3.075 2.532 1.00 0.00 C ATOM 207 CD GLU A 15 -5.986 -4.130 3.600 1.00 0.00 C ATOM 208 OE1 GLU A 15 -5.747 -5.287 3.318 1.00 0.00 O ATOM 209 OE2 GLU A 15 -6.423 -3.662 4.636 1.00 0.00 O ATOM 0 H GLU A 15 -4.472 -2.548 4.412 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.135 -4.590 2.955 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.032 -2.080 1.554 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.231 -3.754 1.076 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.917 -2.092 2.960 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.432 -3.218 1.719 1.00 0.00 H new ATOM 216 N GLY A 16 -1.779 -1.587 2.935 1.00 0.00 N ATOM 217 CA GLY A 16 -0.576 -0.699 2.728 1.00 0.00 C ATOM 218 C GLY A 16 0.646 -1.287 3.422 1.00 0.00 C ATOM 219 O GLY A 16 1.749 -1.112 2.954 1.00 0.00 O ATOM 0 H GLY A 16 -2.575 -1.099 3.345 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.378 -0.588 1.662 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.780 0.297 3.120 1.00 0.00 H new ATOM 223 N GLN A 17 0.438 -1.950 4.533 1.00 0.00 N ATOM 224 CA GLN A 17 1.558 -2.603 5.328 1.00 0.00 C ATOM 225 C GLN A 17 2.557 -3.240 4.335 1.00 0.00 C ATOM 226 O GLN A 17 3.743 -2.971 4.348 1.00 0.00 O ATOM 227 CB GLN A 17 0.939 -3.688 6.254 1.00 0.00 C ATOM 228 CG GLN A 17 2.038 -4.320 7.188 1.00 0.00 C ATOM 229 CD GLN A 17 2.189 -3.558 8.493 1.00 0.00 C ATOM 230 OE1 GLN A 17 2.236 -2.349 8.553 1.00 0.00 O ATOM 231 NE2 GLN A 17 2.270 -4.199 9.599 1.00 0.00 N ATOM 0 H GLN A 17 -0.487 -2.076 4.945 1.00 0.00 H new ATOM 0 HA GLN A 17 2.084 -1.871 5.941 1.00 0.00 H new ATOM 0 HB2 GLN A 17 0.149 -3.246 6.862 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.477 -4.468 5.649 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.778 -5.357 7.402 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.994 -4.333 6.664 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.235 -5.218 9.601 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.369 -3.690 10.477 1.00 0.00 H new ATOM 240 N ALA A 18 1.966 -4.067 3.519 1.00 0.00 N ATOM 241 CA ALA A 18 2.692 -4.827 2.441 1.00 0.00 C ATOM 242 C ALA A 18 3.742 -3.946 1.696 1.00 0.00 C ATOM 243 O ALA A 18 4.853 -4.345 1.406 1.00 0.00 O ATOM 244 CB ALA A 18 1.589 -5.363 1.497 1.00 0.00 C ATOM 0 H ALA A 18 0.965 -4.260 3.551 1.00 0.00 H new ATOM 0 HA ALA A 18 3.281 -5.643 2.860 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.048 -5.928 0.686 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.915 -6.012 2.056 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.026 -4.526 1.083 1.00 0.00 H new ATOM 250 N ALA A 19 3.330 -2.744 1.418 1.00 0.00 N ATOM 251 CA ALA A 19 4.201 -1.757 0.708 1.00 0.00 C ATOM 252 C ALA A 19 5.107 -1.046 1.750 1.00 0.00 C ATOM 253 O ALA A 19 6.310 -0.979 1.589 1.00 0.00 O ATOM 254 CB ALA A 19 3.235 -0.797 -0.024 1.00 0.00 C ATOM 0 H ALA A 19 2.403 -2.391 1.657 1.00 0.00 H new ATOM 0 HA ALA A 19 4.875 -2.210 -0.019 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.810 -0.046 -0.566 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.623 -1.363 -0.727 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.590 -0.305 0.704 1.00 0.00 H new ATOM 260 N LYS A 20 4.490 -0.534 2.784 1.00 0.00 N ATOM 261 CA LYS A 20 5.203 0.187 3.906 1.00 0.00 C ATOM 262 C LYS A 20 6.578 -0.473 4.201 1.00 0.00 C ATOM 263 O LYS A 20 7.608 0.168 4.237 1.00 0.00 O ATOM 264 CB LYS A 20 4.262 0.147 5.155 1.00 0.00 C ATOM 265 CG LYS A 20 3.078 1.159 5.009 1.00 0.00 C ATOM 266 CD LYS A 20 1.937 0.875 6.070 1.00 0.00 C ATOM 267 CE LYS A 20 2.487 0.656 7.480 1.00 0.00 C ATOM 268 NZ LYS A 20 1.362 0.236 8.364 1.00 0.00 N ATOM 0 H LYS A 20 3.479 -0.584 2.909 1.00 0.00 H new ATOM 0 HA LYS A 20 5.412 1.221 3.631 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.868 -0.861 5.283 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.835 0.382 6.052 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.449 2.176 5.136 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.665 1.094 4.003 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.240 1.713 6.082 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.372 -0.005 5.764 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.266 -0.107 7.469 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.943 1.572 7.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.252 0.923 9.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.483 0.194 7.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.565 -0.703 8.762 1.00 0.00 H new ATOM 282 N GLU A 21 6.519 -1.756 4.409 1.00 0.00 N ATOM 283 CA GLU A 21 7.747 -2.570 4.700 1.00 0.00 C ATOM 284 C GLU A 21 8.899 -2.291 3.686 1.00 0.00 C ATOM 285 O GLU A 21 10.011 -1.949 4.049 1.00 0.00 O ATOM 286 CB GLU A 21 7.240 -4.033 4.702 1.00 0.00 C ATOM 287 CG GLU A 21 8.409 -5.076 4.833 1.00 0.00 C ATOM 288 CD GLU A 21 9.404 -4.775 5.930 1.00 0.00 C ATOM 289 OE1 GLU A 21 9.047 -4.345 7.008 1.00 0.00 O ATOM 290 OE2 GLU A 21 10.568 -4.990 5.668 1.00 0.00 O ATOM 0 H GLU A 21 5.653 -2.295 4.391 1.00 0.00 H new ATOM 0 HA GLU A 21 8.208 -2.316 5.655 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.541 -4.171 5.527 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.689 -4.224 3.781 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.980 -6.062 5.011 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.941 -5.127 3.883 1.00 0.00 H new ATOM 297 N PHE A 22 8.591 -2.408 2.422 1.00 0.00 N ATOM 298 CA PHE A 22 9.596 -2.177 1.333 1.00 0.00 C ATOM 299 C PHE A 22 10.016 -0.715 1.427 1.00 0.00 C ATOM 300 O PHE A 22 11.174 -0.344 1.403 1.00 0.00 O ATOM 301 CB PHE A 22 8.905 -2.511 -0.010 1.00 0.00 C ATOM 302 CG PHE A 22 9.870 -2.276 -1.181 1.00 0.00 C ATOM 303 CD1 PHE A 22 10.174 -1.002 -1.616 1.00 0.00 C ATOM 304 CD2 PHE A 22 10.455 -3.348 -1.811 1.00 0.00 C ATOM 305 CE1 PHE A 22 11.049 -0.806 -2.666 1.00 0.00 C ATOM 306 CE2 PHE A 22 11.329 -3.159 -2.861 1.00 0.00 C ATOM 307 CZ PHE A 22 11.628 -1.887 -3.289 1.00 0.00 C ATOM 0 H PHE A 22 7.661 -2.660 2.087 1.00 0.00 H new ATOM 0 HA PHE A 22 10.486 -2.801 1.418 1.00 0.00 H new ATOM 0 HB2 PHE A 22 8.573 -3.549 -0.007 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.016 -1.892 -0.133 1.00 0.00 H new ATOM 0 HD1 PHE A 22 9.723 -0.150 -1.130 1.00 0.00 H new ATOM 0 HD2 PHE A 22 10.228 -4.351 -1.480 1.00 0.00 H new ATOM 0 HE1 PHE A 22 11.279 0.196 -2.998 1.00 0.00 H new ATOM 0 HE2 PHE A 22 11.779 -4.011 -3.348 1.00 0.00 H new ATOM 0 HZ PHE A 22 12.314 -1.737 -4.110 1.00 0.00 H new ATOM 317 N ILE A 23 8.998 0.087 1.549 1.00 0.00 N ATOM 318 CA ILE A 23 9.198 1.560 1.659 1.00 0.00 C ATOM 319 C ILE A 23 10.130 1.920 2.852 1.00 0.00 C ATOM 320 O ILE A 23 10.635 3.019 2.962 1.00 0.00 O ATOM 321 CB ILE A 23 7.769 2.196 1.770 1.00 0.00 C ATOM 322 CG1 ILE A 23 7.018 1.914 0.435 1.00 0.00 C ATOM 323 CG2 ILE A 23 7.895 3.726 1.953 1.00 0.00 C ATOM 324 CD1 ILE A 23 5.536 2.358 0.527 1.00 0.00 C ATOM 0 H ILE A 23 8.025 -0.217 1.578 1.00 0.00 H new ATOM 0 HA ILE A 23 9.709 1.962 0.784 1.00 0.00 H new ATOM 0 HB ILE A 23 7.233 1.773 2.620 1.00 0.00 H new ATOM 0 HG12 ILE A 23 7.510 2.443 -0.382 1.00 0.00 H new ATOM 0 HG13 ILE A 23 7.069 0.850 0.203 1.00 0.00 H new ATOM 0 HG21 ILE A 23 6.901 4.166 2.030 1.00 0.00 H new ATOM 0 HG22 ILE A 23 8.457 3.939 2.862 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.416 4.153 1.096 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.035 2.150 -0.418 1.00 0.00 H new ATOM 0 HD12 ILE A 23 5.041 1.810 1.329 1.00 0.00 H new ATOM 0 HD13 ILE A 23 5.489 3.427 0.735 1.00 0.00 H new ATOM 336 N ALA A 24 10.325 0.959 3.716 1.00 0.00 N ATOM 337 CA ALA A 24 11.203 1.115 4.919 1.00 0.00 C ATOM 338 C ALA A 24 12.585 0.412 4.649 1.00 0.00 C ATOM 339 O ALA A 24 13.616 0.863 5.110 1.00 0.00 O ATOM 340 CB ALA A 24 10.406 0.499 6.091 1.00 0.00 C ATOM 0 H ALA A 24 9.896 0.037 3.635 1.00 0.00 H new ATOM 0 HA ALA A 24 11.447 2.151 5.155 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.989 0.578 7.009 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.465 1.035 6.212 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.201 -0.551 5.880 1.00 0.00 H new ATOM 346 N TRP A 25 12.596 -0.689 3.935 1.00 0.00 N ATOM 347 CA TRP A 25 13.877 -1.448 3.592 1.00 0.00 C ATOM 348 C TRP A 25 15.159 -0.581 3.502 1.00 0.00 C ATOM 349 O TRP A 25 16.070 -0.690 4.303 1.00 0.00 O ATOM 350 CB TRP A 25 13.669 -2.176 2.228 1.00 0.00 C ATOM 351 CG TRP A 25 12.746 -3.383 2.359 1.00 0.00 C ATOM 352 CD1 TRP A 25 12.024 -3.700 3.454 1.00 0.00 C ATOM 353 CD2 TRP A 25 12.521 -4.303 1.400 1.00 0.00 C ATOM 354 NE1 TRP A 25 11.400 -4.803 3.094 1.00 0.00 N ATOM 355 CE2 TRP A 25 11.627 -5.254 1.874 1.00 0.00 C ATOM 356 CE3 TRP A 25 13.029 -4.402 0.107 1.00 0.00 C ATOM 357 CZ2 TRP A 25 11.236 -6.308 1.061 1.00 0.00 C ATOM 358 CZ3 TRP A 25 12.639 -5.460 -0.714 1.00 0.00 C ATOM 359 CH2 TRP A 25 11.742 -6.417 -0.239 1.00 0.00 C ATOM 0 H TRP A 25 11.751 -1.118 3.557 1.00 0.00 H new ATOM 0 HA TRP A 25 14.046 -2.137 4.420 1.00 0.00 H new ATOM 0 HB2 TRP A 25 13.251 -1.477 1.504 1.00 0.00 H new ATOM 0 HB3 TRP A 25 14.635 -2.499 1.838 1.00 0.00 H new ATOM 0 HD1 TRP A 25 11.971 -3.176 4.397 1.00 0.00 H new ATOM 0 HE1 TRP A 25 10.768 -5.288 3.731 1.00 0.00 H new ATOM 0 HE3 TRP A 25 13.724 -3.661 -0.259 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 10.540 -7.046 1.432 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 13.031 -5.538 -1.717 1.00 0.00 H new ATOM 0 HH2 TRP A 25 11.439 -7.238 -0.872 1.00 0.00 H new ATOM 370 N LEU A 26 15.107 0.244 2.493 1.00 0.00 N ATOM 371 CA LEU A 26 16.177 1.229 2.108 1.00 0.00 C ATOM 372 C LEU A 26 16.823 2.027 3.282 1.00 0.00 C ATOM 373 O LEU A 26 17.883 2.607 3.158 1.00 0.00 O ATOM 374 CB LEU A 26 15.499 2.138 1.026 1.00 0.00 C ATOM 375 CG LEU A 26 14.617 3.257 1.591 1.00 0.00 C ATOM 376 CD1 LEU A 26 13.975 3.980 0.419 1.00 0.00 C ATOM 377 CD2 LEU A 26 13.486 2.695 2.429 1.00 0.00 C ATOM 0 H LEU A 26 14.302 0.280 1.868 1.00 0.00 H new ATOM 0 HA LEU A 26 17.053 0.705 1.726 1.00 0.00 H new ATOM 0 HB2 LEU A 26 16.277 2.585 0.407 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.893 1.511 0.372 1.00 0.00 H new ATOM 0 HG LEU A 26 15.237 3.910 2.205 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.340 4.784 0.791 1.00 0.00 H new ATOM 0 HD12 LEU A 26 14.752 4.398 -0.220 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.372 3.277 -0.156 1.00 0.00 H new ATOM 0 HD21 LEU A 26 12.878 3.513 2.816 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.867 2.042 1.814 1.00 0.00 H new ATOM 0 HD23 LEU A 26 13.898 2.125 3.261 1.00 0.00 H new ATOM 389 N VAL A 27 16.148 2.043 4.397 1.00 0.00 N ATOM 390 CA VAL A 27 16.629 2.756 5.634 1.00 0.00 C ATOM 391 C VAL A 27 16.903 1.678 6.707 1.00 0.00 C ATOM 392 O VAL A 27 17.901 1.699 7.395 1.00 0.00 O ATOM 393 CB VAL A 27 15.536 3.748 6.128 1.00 0.00 C ATOM 394 CG1 VAL A 27 16.034 4.440 7.410 1.00 0.00 C ATOM 395 CG2 VAL A 27 15.334 4.851 5.089 1.00 0.00 C ATOM 0 H VAL A 27 15.249 1.576 4.514 1.00 0.00 H new ATOM 0 HA VAL A 27 17.534 3.328 5.430 1.00 0.00 H new ATOM 0 HB VAL A 27 14.612 3.196 6.298 1.00 0.00 H new ATOM 0 HG11 VAL A 27 15.276 5.138 7.765 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.225 3.690 8.178 1.00 0.00 H new ATOM 0 HG13 VAL A 27 16.955 4.983 7.196 1.00 0.00 H new ATOM 0 HG21 VAL A 27 14.568 5.544 5.438 1.00 0.00 H new ATOM 0 HG22 VAL A 27 16.271 5.389 4.943 1.00 0.00 H new ATOM 0 HG23 VAL A 27 15.019 4.408 4.144 1.00 0.00 H new ATOM 405 N LYS A 28 15.980 0.760 6.820 1.00 0.00 N ATOM 406 CA LYS A 28 16.096 -0.370 7.814 1.00 0.00 C ATOM 407 C LYS A 28 17.453 -1.120 7.716 1.00 0.00 C ATOM 408 O LYS A 28 18.095 -1.420 8.700 1.00 0.00 O ATOM 409 CB LYS A 28 14.931 -1.372 7.561 1.00 0.00 C ATOM 410 CG LYS A 28 13.566 -0.765 7.956 1.00 0.00 C ATOM 411 CD LYS A 28 12.417 -1.757 7.547 1.00 0.00 C ATOM 412 CE LYS A 28 12.459 -3.074 8.314 1.00 0.00 C ATOM 413 NZ LYS A 28 11.360 -3.895 7.753 1.00 0.00 N ATOM 0 H LYS A 28 15.130 0.738 6.257 1.00 0.00 H new ATOM 0 HA LYS A 28 16.041 0.058 8.815 1.00 0.00 H new ATOM 0 HB2 LYS A 28 14.914 -1.654 6.508 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.104 -2.284 8.132 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.535 -0.578 9.029 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.426 0.196 7.461 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.453 -1.276 7.716 1.00 0.00 H new ATOM 0 HD3 LYS A 28 12.487 -1.964 6.479 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.422 -3.570 8.190 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.320 -2.910 9.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 11.267 -4.773 8.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.469 -3.361 7.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.572 -4.128 6.762 1.00 0.00 H new ATOM 427 N GLY A 29 17.806 -1.410 6.495 1.00 0.00 N ATOM 428 CA GLY A 29 19.089 -2.141 6.167 1.00 0.00 C ATOM 429 C GLY A 29 19.818 -1.645 4.916 1.00 0.00 C ATOM 430 O GLY A 29 21.027 -1.752 4.858 1.00 0.00 O ATOM 0 H GLY A 29 17.248 -1.167 5.677 1.00 0.00 H new ATOM 0 HA2 GLY A 29 19.764 -2.058 7.019 1.00 0.00 H new ATOM 0 HA3 GLY A 29 18.863 -3.200 6.041 1.00 0.00 H new ATOM 434 N ARG A 30 19.021 -1.156 4.000 1.00 0.00 N ATOM 435 CA ARG A 30 19.360 -0.583 2.645 1.00 0.00 C ATOM 436 C ARG A 30 18.523 -1.411 1.605 1.00 0.00 C ATOM 437 O ARG A 30 18.135 -2.535 1.895 1.00 0.00 O ATOM 438 CB ARG A 30 20.934 -0.707 2.407 1.00 0.00 C ATOM 439 CG ARG A 30 21.410 -0.341 0.960 1.00 0.00 C ATOM 440 CD ARG A 30 22.577 -1.306 0.520 1.00 0.00 C ATOM 441 NE ARG A 30 22.053 -2.735 0.360 1.00 0.00 N ATOM 442 CZ ARG A 30 20.845 -3.003 0.639 1.00 0.00 C ATOM 443 NH1 ARG A 30 19.971 -2.694 -0.185 1.00 0.00 N ATOM 444 NH2 ARG A 30 20.575 -3.547 1.728 1.00 0.00 N ATOM 445 OXT ARG A 30 18.285 -0.919 0.518 1.00 0.00 O ATOM 0 H ARG A 30 18.014 -1.129 4.162 1.00 0.00 H new ATOM 0 HA ARG A 30 19.114 0.475 2.552 1.00 0.00 H new ATOM 0 HB2 ARG A 30 21.447 -0.059 3.118 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.241 -1.729 2.628 1.00 0.00 H new ATOM 0 HG2 ARG A 30 20.577 -0.422 0.262 1.00 0.00 H new ATOM 0 HG3 ARG A 30 21.751 0.694 0.931 1.00 0.00 H new ATOM 0 HD2 ARG A 30 23.007 -0.962 -0.420 1.00 0.00 H new ATOM 0 HD3 ARG A 30 23.375 -1.285 1.262 1.00 0.00 H new ATOM 0 HE ARG A 30 22.675 -3.472 0.029 1.00 0.00 H new ATOM 0 HH11 ARG A 30 20.232 -2.237 -1.059 1.00 0.00 H new ATOM 0 HH12 ARG A 30 18.991 -2.897 0.011 1.00 0.00 H new ATOM 0 HH21 ARG A 30 21.322 -3.772 2.385 1.00 0.00 H new ATOM 0 HH22 ARG A 30 19.607 -3.767 1.962 1.00 0.00 H new TER 459 ARG A 30