USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 242 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 24 ASN : amide:sc= -3.29 K(o=-8.1,f=-1.9) USER MOD Set 1.2: A 28 ASN : amide:sc= -4.83! C(o=-8.1!,f=-1.9!) USER MOD Single : A 1 HIS : no HD1:sc= -0.0159 X(o=-0.016,f=-0.016) USER MOD Single : A 1 HIS N :NH3+ 178:sc= -0.0907 (180deg=-0.122) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.031 X(o=-0.031,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc=-0.00126 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.315) USER MOD Single : A 16 GLN : amide:sc= -3.02! K(o=-3!,f=-0.8) USER MOD Single : A 17 MET CE :methyl -165:sc= -1.27 (180deg=-2.05) USER MOD Single : A 20 LYS NZ :NH3+ 160:sc= -0.0106 (180deg=-0.413) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -5.638 22.762 -5.529 1.00 0.00 N ATOM 2 CA HIS A 1 -6.078 21.790 -4.534 1.00 0.00 C ATOM 3 C HIS A 1 -7.595 21.637 -4.557 1.00 0.00 C ATOM 4 O HIS A 1 -8.234 21.531 -3.510 1.00 0.00 O ATOM 5 CB HIS A 1 -5.617 22.213 -3.139 1.00 0.00 C ATOM 6 CG HIS A 1 -4.129 22.198 -2.969 1.00 0.00 C ATOM 7 ND1 HIS A 1 -3.433 21.090 -2.536 1.00 0.00 N ATOM 8 CD2 HIS A 1 -3.204 23.164 -3.178 1.00 0.00 C ATOM 9 CE1 HIS A 1 -2.144 21.375 -2.484 1.00 0.00 C ATOM 10 NE2 HIS A 1 -1.979 22.628 -2.869 1.00 0.00 N ATOM 0 H1 HIS A 1 -4.606 22.874 -5.472 1.00 0.00 H new ATOM 0 H2 HIS A 1 -5.898 22.428 -6.479 1.00 0.00 H new ATOM 0 H3 HIS A 1 -6.097 23.677 -5.346 1.00 0.00 H new ATOM 0 HA HIS A 1 -5.630 20.827 -4.780 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -5.988 23.217 -2.932 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -6.065 21.549 -2.400 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -3.395 24.169 -3.524 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -1.359 20.699 -2.179 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -1.086 23.118 -2.927 1.00 0.00 H new ATOM 19 N SER A 2 -8.166 21.628 -5.757 1.00 0.00 N ATOM 20 CA SER A 2 -9.609 21.493 -5.917 1.00 0.00 C ATOM 21 C SER A 2 -9.959 20.180 -6.610 1.00 0.00 C ATOM 22 O SER A 2 -10.859 19.459 -6.181 1.00 0.00 O ATOM 23 CB SER A 2 -10.168 22.671 -6.718 1.00 0.00 C ATOM 24 OG SER A 2 -9.922 23.900 -6.057 1.00 0.00 O ATOM 0 H SER A 2 -7.651 21.713 -6.633 1.00 0.00 H new ATOM 0 HA SER A 2 -10.060 21.491 -4.925 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.713 22.690 -7.708 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.240 22.540 -6.862 1.00 0.00 H new ATOM 0 HG SER A 2 -10.287 24.637 -6.590 1.00 0.00 H new ATOM 30 N ASP A 3 -9.240 19.877 -7.685 1.00 0.00 N ATOM 31 CA ASP A 3 -9.472 18.650 -8.439 1.00 0.00 C ATOM 32 C ASP A 3 -9.591 17.451 -7.503 1.00 0.00 C ATOM 33 O ASP A 3 -10.428 16.573 -7.708 1.00 0.00 O ATOM 34 CB ASP A 3 -8.340 18.420 -9.441 1.00 0.00 C ATOM 35 CG ASP A 3 -8.209 19.555 -10.438 1.00 0.00 C ATOM 36 OD1 ASP A 3 -9.137 19.739 -11.252 1.00 0.00 O ATOM 37 OD2 ASP A 3 -7.178 20.259 -10.403 1.00 0.00 O ATOM 0 H ASP A 3 -8.492 20.464 -8.054 1.00 0.00 H new ATOM 0 HA ASP A 3 -10.411 18.759 -8.982 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -7.400 18.304 -8.902 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.517 17.488 -9.977 1.00 0.00 H new ATOM 42 N ALA A 4 -8.748 17.422 -6.477 1.00 0.00 N ATOM 43 CA ALA A 4 -8.759 16.332 -5.509 1.00 0.00 C ATOM 44 C ALA A 4 -8.772 14.977 -6.209 1.00 0.00 C ATOM 45 O ALA A 4 -9.230 13.982 -5.648 1.00 0.00 O ATOM 46 CB ALA A 4 -9.959 16.461 -4.583 1.00 0.00 C ATOM 0 H ALA A 4 -8.048 18.141 -6.294 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.847 16.397 -4.915 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.955 15.641 -3.865 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.907 17.410 -4.049 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -10.877 16.425 -5.170 1.00 0.00 H new ATOM 52 N VAL A 5 -8.267 14.946 -7.438 1.00 0.00 N ATOM 53 CA VAL A 5 -8.220 13.713 -8.215 1.00 0.00 C ATOM 54 C VAL A 5 -7.126 12.783 -7.704 1.00 0.00 C ATOM 55 O VAL A 5 -7.207 11.565 -7.862 1.00 0.00 O ATOM 56 CB VAL A 5 -7.980 13.999 -9.709 1.00 0.00 C ATOM 57 CG1 VAL A 5 -6.687 14.778 -9.902 1.00 0.00 C ATOM 58 CG2 VAL A 5 -7.954 12.701 -10.502 1.00 0.00 C ATOM 0 H VAL A 5 -7.884 15.761 -7.917 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.189 13.228 -8.098 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.803 14.609 -10.082 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -6.534 14.971 -10.964 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -6.749 15.725 -9.366 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.851 14.196 -9.514 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -7.783 12.922 -11.556 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -7.152 12.064 -10.130 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.908 12.186 -10.389 1.00 0.00 H new ATOM 68 N PHE A 6 -6.101 13.366 -7.089 1.00 0.00 N ATOM 69 CA PHE A 6 -4.989 12.590 -6.555 1.00 0.00 C ATOM 70 C PHE A 6 -5.487 11.517 -5.591 1.00 0.00 C ATOM 71 O PHE A 6 -4.813 10.513 -5.357 1.00 0.00 O ATOM 72 CB PHE A 6 -3.994 13.508 -5.843 1.00 0.00 C ATOM 73 CG PHE A 6 -2.889 12.769 -5.144 1.00 0.00 C ATOM 74 CD1 PHE A 6 -2.494 11.514 -5.579 1.00 0.00 C ATOM 75 CD2 PHE A 6 -2.245 13.328 -4.052 1.00 0.00 C ATOM 76 CE1 PHE A 6 -1.477 10.831 -4.939 1.00 0.00 C ATOM 77 CE2 PHE A 6 -1.228 12.650 -3.408 1.00 0.00 C ATOM 78 CZ PHE A 6 -0.844 11.399 -3.851 1.00 0.00 C ATOM 0 H PHE A 6 -6.018 14.373 -6.949 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.488 12.100 -7.390 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.558 14.192 -6.571 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -4.530 14.116 -5.115 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.987 11.064 -6.428 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.541 14.305 -3.700 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.178 9.854 -5.289 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.733 13.098 -2.559 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.051 10.867 -3.348 1.00 0.00 H new ATOM 88 N THR A 7 -6.674 11.737 -5.033 1.00 0.00 N ATOM 89 CA THR A 7 -7.263 10.791 -4.093 1.00 0.00 C ATOM 90 C THR A 7 -7.343 9.394 -4.696 1.00 0.00 C ATOM 91 O THR A 7 -7.104 8.398 -4.012 1.00 0.00 O ATOM 92 CB THR A 7 -8.675 11.233 -3.662 1.00 0.00 C ATOM 93 OG1 THR A 7 -8.585 12.282 -2.692 1.00 0.00 O ATOM 94 CG2 THR A 7 -9.454 10.063 -3.081 1.00 0.00 C ATOM 0 H THR A 7 -7.246 12.562 -5.216 1.00 0.00 H new ATOM 0 HA THR A 7 -6.613 10.769 -3.218 1.00 0.00 H new ATOM 0 HB THR A 7 -9.203 11.598 -4.543 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.486 12.558 -2.425 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.447 10.399 -2.784 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.546 9.278 -3.832 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.928 9.672 -2.210 1.00 0.00 H new ATOM 102 N ASP A 8 -7.678 9.326 -5.979 1.00 0.00 N ATOM 103 CA ASP A 8 -7.787 8.050 -6.675 1.00 0.00 C ATOM 104 C ASP A 8 -6.419 7.389 -6.817 1.00 0.00 C ATOM 105 O ASP A 8 -6.268 6.194 -6.570 1.00 0.00 O ATOM 106 CB ASP A 8 -8.417 8.249 -8.055 1.00 0.00 C ATOM 107 CG ASP A 8 -7.931 7.228 -9.066 1.00 0.00 C ATOM 108 OD1 ASP A 8 -8.219 6.027 -8.880 1.00 0.00 O ATOM 109 OD2 ASP A 8 -7.263 7.629 -10.041 1.00 0.00 O ATOM 0 H ASP A 8 -7.879 10.141 -6.559 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.427 7.395 -6.083 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -9.502 8.183 -7.969 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.186 9.251 -8.416 1.00 0.00 H new ATOM 114 N ASN A 9 -5.426 8.177 -7.218 1.00 0.00 N ATOM 115 CA ASN A 9 -4.071 7.668 -7.394 1.00 0.00 C ATOM 116 C ASN A 9 -3.455 7.285 -6.052 1.00 0.00 C ATOM 117 O ASN A 9 -2.753 6.279 -5.944 1.00 0.00 O ATOM 118 CB ASN A 9 -3.198 8.714 -8.089 1.00 0.00 C ATOM 119 CG ASN A 9 -3.191 8.553 -9.597 1.00 0.00 C ATOM 120 OD1 ASN A 9 -2.131 8.485 -10.220 1.00 0.00 O ATOM 121 ND2 ASN A 9 -4.377 8.491 -10.190 1.00 0.00 N ATOM 0 H ASN A 9 -5.535 9.169 -7.427 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.123 6.775 -8.017 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.558 9.711 -7.835 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.177 8.639 -7.714 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -4.436 8.383 -11.203 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -5.229 8.552 -9.633 1.00 0.00 H new ATOM 128 N TYR A 10 -3.723 8.093 -5.032 1.00 0.00 N ATOM 129 CA TYR A 10 -3.193 7.840 -3.697 1.00 0.00 C ATOM 130 C TYR A 10 -3.831 6.597 -3.085 1.00 0.00 C ATOM 131 O TYR A 10 -3.141 5.732 -2.544 1.00 0.00 O ATOM 132 CB TYR A 10 -3.435 9.050 -2.793 1.00 0.00 C ATOM 133 CG TYR A 10 -3.711 8.683 -1.352 1.00 0.00 C ATOM 134 CD1 TYR A 10 -2.700 8.192 -0.535 1.00 0.00 C ATOM 135 CD2 TYR A 10 -4.981 8.826 -0.808 1.00 0.00 C ATOM 136 CE1 TYR A 10 -2.947 7.854 0.782 1.00 0.00 C ATOM 137 CE2 TYR A 10 -5.237 8.493 0.507 1.00 0.00 C ATOM 138 CZ TYR A 10 -4.217 8.007 1.299 1.00 0.00 C ATOM 139 OH TYR A 10 -4.468 7.673 2.610 1.00 0.00 O ATOM 0 H TYR A 10 -4.304 8.928 -5.104 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.120 7.669 -3.785 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.563 9.703 -2.832 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.278 9.621 -3.182 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.704 8.072 -0.936 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.783 9.205 -1.425 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.150 7.472 1.403 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.230 8.612 0.914 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.411 7.842 2.816 1.00 0.00 H new ATOM 149 N THR A 11 -5.155 6.514 -3.174 1.00 0.00 N ATOM 150 CA THR A 11 -5.888 5.379 -2.629 1.00 0.00 C ATOM 151 C THR A 11 -5.505 4.085 -3.339 1.00 0.00 C ATOM 152 O THR A 11 -5.290 3.055 -2.699 1.00 0.00 O ATOM 153 CB THR A 11 -7.410 5.584 -2.747 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.077 4.947 -1.651 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.932 5.021 -4.060 1.00 0.00 C ATOM 0 H THR A 11 -5.741 7.220 -3.619 1.00 0.00 H new ATOM 0 HA THR A 11 -5.619 5.306 -1.575 1.00 0.00 H new ATOM 0 HB THR A 11 -7.613 6.655 -2.723 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.044 5.084 -1.733 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.009 5.178 -4.120 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.444 5.528 -4.893 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.717 3.954 -4.109 1.00 0.00 H new ATOM 163 N ARG A 12 -5.420 4.145 -4.664 1.00 0.00 N ATOM 164 CA ARG A 12 -5.063 2.977 -5.460 1.00 0.00 C ATOM 165 C ARG A 12 -3.580 2.651 -5.312 1.00 0.00 C ATOM 166 O ARG A 12 -3.197 1.485 -5.205 1.00 0.00 O ATOM 167 CB ARG A 12 -5.399 3.216 -6.933 1.00 0.00 C ATOM 168 CG ARG A 12 -4.618 4.360 -7.558 1.00 0.00 C ATOM 169 CD ARG A 12 -3.317 3.873 -8.178 1.00 0.00 C ATOM 170 NE ARG A 12 -3.522 3.315 -9.512 1.00 0.00 N ATOM 171 CZ ARG A 12 -2.564 3.232 -10.429 1.00 0.00 C ATOM 172 NH1 ARG A 12 -1.342 3.667 -10.157 1.00 0.00 N ATOM 173 NH2 ARG A 12 -2.828 2.711 -11.621 1.00 0.00 N ATOM 0 H ARG A 12 -5.593 4.990 -5.209 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.642 2.129 -5.095 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.202 2.303 -7.495 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.465 3.422 -7.025 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.227 4.844 -8.321 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.402 5.112 -6.799 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.611 4.701 -8.236 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.869 3.117 -7.534 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.451 2.970 -9.753 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.135 4.067 -9.242 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.609 3.602 -10.863 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.767 2.374 -11.834 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.092 2.648 -12.324 1.00 0.00 H new ATOM 187 N LEU A 13 -2.749 3.688 -5.307 1.00 0.00 N ATOM 188 CA LEU A 13 -1.307 3.512 -5.172 1.00 0.00 C ATOM 189 C LEU A 13 -0.954 2.938 -3.804 1.00 0.00 C ATOM 190 O LEU A 13 0.026 2.207 -3.661 1.00 0.00 O ATOM 191 CB LEU A 13 -0.590 4.848 -5.378 1.00 0.00 C ATOM 192 CG LEU A 13 0.914 4.851 -5.100 1.00 0.00 C ATOM 193 CD1 LEU A 13 1.563 3.595 -5.660 1.00 0.00 C ATOM 194 CD2 LEU A 13 1.562 6.097 -5.687 1.00 0.00 C ATOM 0 H LEU A 13 -3.049 4.659 -5.395 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.978 2.808 -5.936 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.750 5.169 -6.407 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.060 5.593 -4.736 1.00 0.00 H new ATOM 0 HG LEU A 13 1.065 4.862 -4.021 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.633 3.615 -5.453 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.119 2.716 -5.192 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.403 3.552 -6.737 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.632 6.083 -5.480 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.401 6.117 -6.765 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.117 6.985 -5.237 1.00 0.00 H new ATOM 206 N ARG A 14 -1.761 3.272 -2.801 1.00 0.00 N ATOM 207 CA ARG A 14 -1.534 2.789 -1.445 1.00 0.00 C ATOM 208 C ARG A 14 -1.459 1.265 -1.416 1.00 0.00 C ATOM 209 O ARG A 14 -0.833 0.680 -0.532 1.00 0.00 O ATOM 210 CB ARG A 14 -2.648 3.273 -0.515 1.00 0.00 C ATOM 211 CG ARG A 14 -2.333 4.587 0.181 1.00 0.00 C ATOM 212 CD ARG A 14 -3.405 4.951 1.196 1.00 0.00 C ATOM 213 NE ARG A 14 -3.788 3.809 2.021 1.00 0.00 N ATOM 214 CZ ARG A 14 -4.710 2.921 1.665 1.00 0.00 C ATOM 215 NH1 ARG A 14 -5.339 3.043 0.505 1.00 0.00 N ATOM 216 NH2 ARG A 14 -5.003 1.908 2.471 1.00 0.00 N ATOM 0 H ARG A 14 -2.577 3.875 -2.903 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.581 3.189 -1.099 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.566 3.388 -1.091 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -2.838 2.509 0.239 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.367 4.513 0.681 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.248 5.381 -0.560 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.040 5.754 1.836 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.283 5.332 0.675 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.322 3.686 2.920 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.116 3.820 -0.117 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.046 2.360 0.234 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.520 1.811 3.364 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.711 1.227 2.197 1.00 0.00 H new ATOM 230 N LYS A 15 -2.102 0.628 -2.389 1.00 0.00 N ATOM 231 CA LYS A 15 -2.108 -0.828 -2.477 1.00 0.00 C ATOM 232 C LYS A 15 -0.734 -1.355 -2.876 1.00 0.00 C ATOM 233 O LYS A 15 -0.296 -2.398 -2.393 1.00 0.00 O ATOM 234 CB LYS A 15 -3.159 -1.293 -3.488 1.00 0.00 C ATOM 235 CG LYS A 15 -2.697 -1.199 -4.932 1.00 0.00 C ATOM 236 CD LYS A 15 -3.868 -1.003 -5.880 1.00 0.00 C ATOM 237 CE LYS A 15 -4.393 -2.333 -6.399 1.00 0.00 C ATOM 238 NZ LYS A 15 -5.218 -3.039 -5.380 1.00 0.00 N ATOM 0 H LYS A 15 -2.626 1.097 -3.128 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.358 -1.226 -1.493 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.430 -2.326 -3.269 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.061 -0.693 -3.364 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.999 -0.369 -5.038 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.157 -2.106 -5.202 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.668 -0.470 -5.366 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.558 -0.380 -6.719 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.990 -2.163 -7.295 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.555 -2.966 -6.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.798 -3.766 -5.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.595 -3.490 -4.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.839 -2.355 -4.901 1.00 0.00 H new ATOM 252 N GLN A 16 -0.059 -0.626 -3.759 1.00 0.00 N ATOM 253 CA GLN A 16 1.266 -1.020 -4.222 1.00 0.00 C ATOM 254 C GLN A 16 2.283 -0.947 -3.088 1.00 0.00 C ATOM 255 O GLN A 16 3.088 -1.859 -2.903 1.00 0.00 O ATOM 256 CB GLN A 16 1.712 -0.127 -5.381 1.00 0.00 C ATOM 257 CG GLN A 16 0.822 -0.235 -6.609 1.00 0.00 C ATOM 258 CD GLN A 16 0.780 -1.639 -7.178 1.00 0.00 C ATOM 259 OE1 GLN A 16 1.357 -1.912 -8.231 1.00 0.00 O ATOM 260 NE2 GLN A 16 0.095 -2.540 -6.483 1.00 0.00 N ATOM 0 H GLN A 16 -0.408 0.241 -4.168 1.00 0.00 H new ATOM 0 HA GLN A 16 1.209 -2.052 -4.569 1.00 0.00 H new ATOM 0 HB2 GLN A 16 1.729 0.910 -5.045 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.733 -0.389 -5.658 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.189 0.078 -6.349 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.181 0.453 -7.375 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.368 -2.270 -5.615 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.032 -3.502 -6.817 1.00 0.00 H new ATOM 269 N MET A 17 2.240 0.144 -2.331 1.00 0.00 N ATOM 270 CA MET A 17 3.158 0.336 -1.213 1.00 0.00 C ATOM 271 C MET A 17 2.847 -0.639 -0.082 1.00 0.00 C ATOM 272 O MET A 17 3.700 -0.920 0.759 1.00 0.00 O ATOM 273 CB MET A 17 3.076 1.775 -0.700 1.00 0.00 C ATOM 274 CG MET A 17 1.675 2.193 -0.284 1.00 0.00 C ATOM 275 SD MET A 17 1.568 3.945 0.128 1.00 0.00 S ATOM 276 CE MET A 17 0.801 3.866 1.745 1.00 0.00 C ATOM 0 H MET A 17 1.580 0.909 -2.471 1.00 0.00 H new ATOM 0 HA MET A 17 4.170 0.142 -1.568 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.748 1.887 0.151 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.432 2.450 -1.478 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.978 1.970 -1.092 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.364 1.601 0.577 1.00 0.00 H new ATOM 0 HE1 MET A 17 0.427 4.852 2.019 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.027 3.157 1.721 1.00 0.00 H new ATOM 0 HE3 MET A 17 1.536 3.540 2.481 1.00 0.00 H new ATOM 286 N ALA A 18 1.621 -1.151 -0.068 1.00 0.00 N ATOM 287 CA ALA A 18 1.199 -2.095 0.960 1.00 0.00 C ATOM 288 C ALA A 18 2.000 -3.390 0.877 1.00 0.00 C ATOM 289 O ALA A 18 2.314 -4.004 1.897 1.00 0.00 O ATOM 290 CB ALA A 18 -0.289 -2.384 0.832 1.00 0.00 C ATOM 0 H ALA A 18 0.902 -0.928 -0.757 1.00 0.00 H new ATOM 0 HA ALA A 18 1.388 -1.643 1.934 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.590 -3.090 1.606 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.851 -1.457 0.948 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.493 -2.812 -0.149 1.00 0.00 H new ATOM 296 N VAL A 19 2.329 -3.801 -0.344 1.00 0.00 N ATOM 297 CA VAL A 19 3.094 -5.023 -0.559 1.00 0.00 C ATOM 298 C VAL A 19 4.531 -4.864 -0.076 1.00 0.00 C ATOM 299 O VAL A 19 5.048 -5.706 0.658 1.00 0.00 O ATOM 300 CB VAL A 19 3.105 -5.423 -2.047 1.00 0.00 C ATOM 301 CG1 VAL A 19 4.393 -6.154 -2.393 1.00 0.00 C ATOM 302 CG2 VAL A 19 1.892 -6.279 -2.377 1.00 0.00 C ATOM 0 H VAL A 19 2.077 -3.305 -1.199 1.00 0.00 H new ATOM 0 HA VAL A 19 2.605 -5.808 0.017 1.00 0.00 H new ATOM 0 HB VAL A 19 3.056 -4.516 -2.650 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.383 -6.429 -3.448 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.245 -5.503 -2.195 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.475 -7.054 -1.784 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.916 -6.552 -3.432 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.908 -7.183 -1.767 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.982 -5.716 -2.168 1.00 0.00 H new ATOM 312 N LYS A 20 5.173 -3.778 -0.493 1.00 0.00 N ATOM 313 CA LYS A 20 6.551 -3.505 -0.102 1.00 0.00 C ATOM 314 C LYS A 20 6.695 -3.499 1.417 1.00 0.00 C ATOM 315 O LYS A 20 7.745 -3.853 1.953 1.00 0.00 O ATOM 316 CB LYS A 20 7.009 -2.161 -0.673 1.00 0.00 C ATOM 317 CG LYS A 20 6.452 -0.962 0.073 1.00 0.00 C ATOM 318 CD LYS A 20 7.414 0.214 0.036 1.00 0.00 C ATOM 319 CE LYS A 20 6.675 1.542 0.105 1.00 0.00 C ATOM 320 NZ LYS A 20 6.303 2.040 -1.248 1.00 0.00 N ATOM 0 H LYS A 20 4.760 -3.072 -1.102 1.00 0.00 H new ATOM 0 HA LYS A 20 7.180 -4.298 -0.506 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.098 -2.118 -0.651 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.709 -2.099 -1.719 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.500 -0.668 -0.368 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.252 -1.237 1.109 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.112 0.141 0.870 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.006 0.173 -0.879 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.775 1.426 0.709 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.302 2.281 0.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.534 2.735 -1.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.129 2.490 -1.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.985 1.243 -1.836 1.00 0.00 H new ATOM 334 N LYS A 21 5.632 -3.097 2.105 1.00 0.00 N ATOM 335 CA LYS A 21 5.638 -3.048 3.563 1.00 0.00 C ATOM 336 C LYS A 21 5.791 -4.445 4.154 1.00 0.00 C ATOM 337 O LYS A 21 6.672 -4.687 4.980 1.00 0.00 O ATOM 338 CB LYS A 21 4.348 -2.403 4.077 1.00 0.00 C ATOM 339 CG LYS A 21 4.326 -2.205 5.582 1.00 0.00 C ATOM 340 CD LYS A 21 4.048 -3.509 6.312 1.00 0.00 C ATOM 341 CE LYS A 21 3.382 -3.263 7.658 1.00 0.00 C ATOM 342 NZ LYS A 21 4.381 -3.062 8.743 1.00 0.00 N ATOM 0 H LYS A 21 4.755 -2.800 1.677 1.00 0.00 H new ATOM 0 HA LYS A 21 6.489 -2.445 3.878 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.215 -1.437 3.590 1.00 0.00 H new ATOM 0 HB3 LYS A 21 3.501 -3.025 3.788 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.283 -1.800 5.911 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.563 -1.471 5.842 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.407 -4.142 5.698 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.982 -4.050 6.461 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.739 -2.386 7.590 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.742 -4.109 7.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.887 -2.898 9.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.979 -3.909 8.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.976 -2.239 8.519 1.00 0.00 H new ATOM 356 N TYR A 22 4.930 -5.362 3.725 1.00 0.00 N ATOM 357 CA TYR A 22 4.970 -6.735 4.213 1.00 0.00 C ATOM 358 C TYR A 22 6.165 -7.485 3.633 1.00 0.00 C ATOM 359 O TYR A 22 6.935 -8.110 4.363 1.00 0.00 O ATOM 360 CB TYR A 22 3.673 -7.463 3.854 1.00 0.00 C ATOM 361 CG TYR A 22 3.752 -8.235 2.555 1.00 0.00 C ATOM 362 CD1 TYR A 22 4.598 -9.329 2.425 1.00 0.00 C ATOM 363 CD2 TYR A 22 2.981 -7.869 1.459 1.00 0.00 C ATOM 364 CE1 TYR A 22 4.674 -10.036 1.241 1.00 0.00 C ATOM 365 CE2 TYR A 22 3.049 -8.571 0.272 1.00 0.00 C ATOM 366 CZ TYR A 22 3.897 -9.654 0.167 1.00 0.00 C ATOM 367 OH TYR A 22 3.968 -10.355 -1.015 1.00 0.00 O ATOM 0 H TYR A 22 4.196 -5.179 3.040 1.00 0.00 H new ATOM 0 HA TYR A 22 5.075 -6.706 5.298 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.417 -8.150 4.660 1.00 0.00 H new ATOM 0 HB3 TYR A 22 2.864 -6.735 3.786 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.207 -9.632 3.264 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.317 -7.021 1.537 1.00 0.00 H new ATOM 0 HE1 TYR A 22 5.338 -10.883 1.156 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.441 -8.274 -0.570 1.00 0.00 H new ATOM 0 HH TYR A 22 3.356 -9.957 -1.669 1.00 0.00 H new ATOM 377 N LEU A 23 6.314 -7.418 2.314 1.00 0.00 N ATOM 378 CA LEU A 23 7.416 -8.089 1.634 1.00 0.00 C ATOM 379 C LEU A 23 8.758 -7.671 2.227 1.00 0.00 C ATOM 380 O LEU A 23 9.688 -8.472 2.307 1.00 0.00 O ATOM 381 CB LEU A 23 7.386 -7.772 0.138 1.00 0.00 C ATOM 382 CG LEU A 23 8.694 -7.259 -0.466 1.00 0.00 C ATOM 383 CD1 LEU A 23 8.613 -7.249 -1.985 1.00 0.00 C ATOM 384 CD2 LEU A 23 9.016 -5.869 0.062 1.00 0.00 C ATOM 0 H LEU A 23 5.686 -6.906 1.695 1.00 0.00 H new ATOM 0 HA LEU A 23 7.297 -9.163 1.775 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.091 -8.674 -0.398 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.610 -7.027 -0.040 1.00 0.00 H new ATOM 0 HG LEU A 23 9.498 -7.933 -0.170 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.553 -6.881 -2.397 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.430 -8.261 -2.346 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.798 -6.598 -2.302 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.950 -5.520 -0.378 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.211 -5.184 -0.203 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.118 -5.906 1.147 1.00 0.00 H new ATOM 396 N ASN A 24 8.849 -6.413 2.644 1.00 0.00 N ATOM 397 CA ASN A 24 10.076 -5.889 3.232 1.00 0.00 C ATOM 398 C ASN A 24 10.322 -6.497 4.609 1.00 0.00 C ATOM 399 O ASN A 24 11.467 -6.698 5.015 1.00 0.00 O ATOM 400 CB ASN A 24 10.004 -4.364 3.341 1.00 0.00 C ATOM 401 CG ASN A 24 11.232 -3.774 4.005 1.00 0.00 C ATOM 402 OD1 ASN A 24 11.126 -3.018 4.972 1.00 0.00 O ATOM 403 ND2 ASN A 24 12.407 -4.116 3.489 1.00 0.00 N ATOM 0 H ASN A 24 8.087 -5.737 2.586 1.00 0.00 H new ATOM 0 HA ASN A 24 10.906 -6.161 2.580 1.00 0.00 H new ATOM 0 HB2 ASN A 24 9.892 -3.936 2.345 1.00 0.00 H new ATOM 0 HB3 ASN A 24 9.117 -4.084 3.910 1.00 0.00 H new ATOM 0 HD21 ASN A 24 13.268 -3.749 3.894 1.00 0.00 H new ATOM 0 HD22 ASN A 24 12.448 -4.745 2.687 1.00 0.00 H new ATOM 410 N SER A 25 9.240 -6.790 5.323 1.00 0.00 N ATOM 411 CA SER A 25 9.338 -7.373 6.656 1.00 0.00 C ATOM 412 C SER A 25 9.666 -8.860 6.576 1.00 0.00 C ATOM 413 O SER A 25 10.370 -9.399 7.430 1.00 0.00 O ATOM 414 CB SER A 25 8.030 -7.167 7.423 1.00 0.00 C ATOM 415 OG SER A 25 8.254 -7.166 8.822 1.00 0.00 O ATOM 0 H SER A 25 8.285 -6.633 5.001 1.00 0.00 H new ATOM 0 HA SER A 25 10.145 -6.870 7.188 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.574 -6.223 7.124 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.325 -7.957 7.165 1.00 0.00 H new ATOM 0 HG SER A 25 7.403 -7.031 9.289 1.00 0.00 H new ATOM 421 N ILE A 26 9.150 -9.518 5.543 1.00 0.00 N ATOM 422 CA ILE A 26 9.388 -10.943 5.350 1.00 0.00 C ATOM 423 C ILE A 26 10.445 -11.184 4.277 1.00 0.00 C ATOM 424 O ILE A 26 11.444 -11.863 4.516 1.00 0.00 O ATOM 425 CB ILE A 26 8.095 -11.682 4.955 1.00 0.00 C ATOM 426 CG1 ILE A 26 8.421 -12.892 4.077 1.00 0.00 C ATOM 427 CG2 ILE A 26 7.145 -10.737 4.233 1.00 0.00 C ATOM 428 CD1 ILE A 26 8.393 -12.588 2.595 1.00 0.00 C ATOM 0 H ILE A 26 8.565 -9.087 4.827 1.00 0.00 H new ATOM 0 HA ILE A 26 9.744 -11.335 6.303 1.00 0.00 H new ATOM 0 HB ILE A 26 7.605 -12.037 5.862 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.408 -13.269 4.344 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.708 -13.688 4.290 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.236 -11.273 3.960 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.892 -9.904 4.889 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.626 -10.356 3.332 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.633 -13.491 2.034 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.399 -12.240 2.314 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.126 -11.814 2.368 1.00 0.00 H new ATOM 440 N LEU A 27 10.220 -10.620 3.096 1.00 0.00 N ATOM 441 CA LEU A 27 11.154 -10.771 1.985 1.00 0.00 C ATOM 442 C LEU A 27 12.496 -10.123 2.312 1.00 0.00 C ATOM 443 O LEU A 27 13.534 -10.524 1.786 1.00 0.00 O ATOM 444 CB LEU A 27 10.571 -10.150 0.715 1.00 0.00 C ATOM 445 CG LEU A 27 10.905 -10.865 -0.595 1.00 0.00 C ATOM 446 CD1 LEU A 27 10.265 -12.244 -0.629 1.00 0.00 C ATOM 447 CD2 LEU A 27 10.450 -10.034 -1.787 1.00 0.00 C ATOM 0 H LEU A 27 9.399 -10.054 2.882 1.00 0.00 H new ATOM 0 HA LEU A 27 11.316 -11.836 1.820 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.487 -10.111 0.818 1.00 0.00 H new ATOM 0 HB3 LEU A 27 10.922 -9.120 0.644 1.00 0.00 H new ATOM 0 HG LEU A 27 11.986 -10.988 -0.654 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.514 -12.737 -1.569 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.639 -12.839 0.204 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.183 -12.145 -0.547 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.696 -10.558 -2.711 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.372 -9.880 -1.733 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.956 -9.069 -1.772 1.00 0.00 H new ATOM 459 N ASN A 28 12.467 -9.121 3.184 1.00 0.00 N ATOM 460 CA ASN A 28 13.682 -8.419 3.582 1.00 0.00 C ATOM 461 C ASN A 28 13.823 -8.393 5.101 1.00 0.00 C ATOM 462 O ASN A 28 14.691 -7.711 5.643 1.00 0.00 O ATOM 463 CB ASN A 28 13.673 -6.990 3.035 1.00 0.00 C ATOM 464 CG ASN A 28 14.744 -6.122 3.667 1.00 0.00 C ATOM 465 OD1 ASN A 28 15.872 -6.056 3.180 1.00 0.00 O ATOM 466 ND2 ASN A 28 14.394 -5.451 4.758 1.00 0.00 N ATOM 0 H ASN A 28 11.616 -8.777 3.629 1.00 0.00 H new ATOM 0 HA ASN A 28 14.534 -8.955 3.165 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.821 -7.016 1.955 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.695 -6.542 3.212 1.00 0.00 H new ATOM 0 HD21 ASN A 28 15.072 -4.851 5.227 1.00 0.00 H new ATOM 0 HD22 ASN A 28 13.447 -5.536 5.127 1.00 0.00 H new ATOM 473 N GLY A 29 12.962 -9.143 5.782 1.00 0.00 N ATOM 474 CA GLY A 29 13.007 -9.193 7.232 1.00 0.00 C ATOM 475 C GLY A 29 12.611 -10.550 7.778 1.00 0.00 C ATOM 476 O GLY A 29 13.261 -11.077 8.681 1.00 0.00 O ATOM 0 H GLY A 29 12.234 -9.717 5.356 1.00 0.00 H new ATOM 0 HA2 GLY A 29 14.014 -8.949 7.570 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.341 -8.432 7.639 1.00 0.00 H new TER 480 GLY A 29