USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 195 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 10 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 13 HIS : no HD1:sc= -0.361 X(o=-0.36,f=-0.11) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.146 K(o=-0.15,f=-0.98) USER MOD Single : A 17 ASN : amide:sc= -0.0812 K(o=-0.081,f=-1.7!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 21 N ASN A 3 -18.521 -0.720 -1.893 1.00 10.00 N ATOM 22 CA ASN A 3 -17.172 -0.514 -2.519 1.00 10.00 C ATOM 23 C ASN A 3 -16.541 0.803 -2.036 1.00 10.00 C ATOM 24 O ASN A 3 -15.999 1.563 -2.816 1.00 10.00 O ATOM 25 CB ASN A 3 -17.424 -0.473 -4.034 1.00 10.00 C ATOM 26 CG ASN A 3 -18.069 -1.788 -4.487 1.00 10.00 C ATOM 27 OD1 ASN A 3 -17.519 -2.851 -4.283 1.00 10.00 O ATOM 28 ND2 ASN A 3 -19.221 -1.760 -5.098 1.00 10.00 N ATOM 0 HA ASN A 3 -16.477 -1.308 -2.247 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -18.074 0.366 -4.282 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -16.485 -0.316 -4.564 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -19.658 -2.630 -5.403 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -19.685 -0.868 -5.271 1.00 10.00 H new ATOM 35 N TYR A 4 -16.610 1.077 -0.754 1.00 10.00 N ATOM 36 CA TYR A 4 -16.017 2.344 -0.223 1.00 10.00 C ATOM 37 C TYR A 4 -15.070 2.051 0.951 1.00 10.00 C ATOM 38 O TYR A 4 -13.916 2.438 0.933 1.00 10.00 O ATOM 39 CB TYR A 4 -17.220 3.181 0.238 1.00 10.00 C ATOM 40 CG TYR A 4 -16.757 4.295 1.152 1.00 10.00 C ATOM 41 CD1 TYR A 4 -15.957 5.329 0.652 1.00 10.00 C ATOM 42 CD2 TYR A 4 -17.129 4.289 2.502 1.00 10.00 C ATOM 43 CE1 TYR A 4 -15.528 6.355 1.501 1.00 10.00 C ATOM 44 CE2 TYR A 4 -16.700 5.315 3.352 1.00 10.00 C ATOM 45 CZ TYR A 4 -15.900 6.350 2.850 1.00 10.00 C ATOM 46 OH TYR A 4 -15.479 7.365 3.686 1.00 10.00 O ATOM 0 H TYR A 4 -17.050 0.479 -0.055 1.00 10.00 H new ATOM 0 HA TYR A 4 -15.422 2.865 -0.973 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -17.735 3.600 -0.627 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -17.937 2.546 0.759 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -15.671 5.335 -0.389 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -17.747 3.492 2.888 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -14.909 7.152 1.115 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -16.985 5.309 4.394 1.00 10.00 H new ATOM 0 HH TYR A 4 -15.826 7.210 4.589 1.00 10.00 H new ATOM 56 N VAL A 5 -15.549 1.382 1.972 1.00 10.00 N ATOM 57 CA VAL A 5 -14.671 1.076 3.149 1.00 10.00 C ATOM 58 C VAL A 5 -13.493 0.202 2.710 1.00 10.00 C ATOM 59 O VAL A 5 -12.344 0.537 2.936 1.00 10.00 O ATOM 60 CB VAL A 5 -15.561 0.329 4.154 1.00 10.00 C ATOM 61 CG1 VAL A 5 -14.736 -0.040 5.387 1.00 10.00 C ATOM 62 CG2 VAL A 5 -16.726 1.227 4.584 1.00 10.00 C ATOM 0 H VAL A 5 -16.506 1.035 2.043 1.00 10.00 H new ATOM 0 HA VAL A 5 -14.252 1.980 3.591 1.00 10.00 H new ATOM 0 HB VAL A 5 -15.951 -0.574 3.684 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -15.366 -0.570 6.101 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -13.905 -0.681 5.091 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -14.347 0.867 5.850 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -17.354 0.692 5.297 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -16.335 2.131 5.051 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -17.319 1.498 3.710 1.00 10.00 H new ATOM 72 N LEU A 6 -13.773 -0.905 2.072 1.00 10.00 N ATOM 73 CA LEU A 6 -12.675 -1.806 1.598 1.00 10.00 C ATOM 74 C LEU A 6 -11.795 -1.071 0.579 1.00 10.00 C ATOM 75 O LEU A 6 -10.608 -1.319 0.481 1.00 10.00 O ATOM 76 CB LEU A 6 -13.378 -3.002 0.946 1.00 10.00 C ATOM 77 CG LEU A 6 -13.641 -4.081 2.000 1.00 10.00 C ATOM 78 CD1 LEU A 6 -14.879 -3.711 2.821 1.00 10.00 C ATOM 79 CD2 LEU A 6 -13.875 -5.426 1.304 1.00 10.00 C ATOM 0 H LEU A 6 -14.717 -1.226 1.857 1.00 10.00 H new ATOM 0 HA LEU A 6 -12.024 -2.123 2.413 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -14.318 -2.683 0.496 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -12.761 -3.406 0.144 1.00 10.00 H new ATOM 0 HG LEU A 6 -12.779 -4.156 2.662 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -15.063 -4.481 3.570 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -14.714 -2.755 3.317 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -15.743 -3.633 2.161 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -14.062 -6.195 2.053 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -14.737 -5.348 0.641 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -12.993 -5.693 0.722 1.00 10.00 H new ATOM 91 N ASP A 7 -12.373 -0.159 -0.162 1.00 10.00 N ATOM 92 CA ASP A 7 -11.585 0.619 -1.167 1.00 10.00 C ATOM 93 C ASP A 7 -10.459 1.386 -0.459 1.00 10.00 C ATOM 94 O ASP A 7 -9.335 1.427 -0.924 1.00 10.00 O ATOM 95 CB ASP A 7 -12.590 1.593 -1.793 1.00 10.00 C ATOM 96 CG ASP A 7 -12.174 1.914 -3.229 1.00 10.00 C ATOM 97 OD1 ASP A 7 -11.216 2.650 -3.397 1.00 10.00 O ATOM 98 OD2 ASP A 7 -12.822 1.419 -4.137 1.00 10.00 O ATOM 0 H ASP A 7 -13.363 0.081 -0.114 1.00 10.00 H new ATOM 0 HA ASP A 7 -11.119 -0.018 -1.919 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.589 1.156 -1.783 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -12.637 2.509 -1.205 1.00 10.00 H new ATOM 103 N LEU A 8 -10.758 1.979 0.672 1.00 10.00 N ATOM 104 CA LEU A 8 -9.718 2.735 1.434 1.00 10.00 C ATOM 105 C LEU A 8 -8.770 1.760 2.148 1.00 10.00 C ATOM 106 O LEU A 8 -7.604 2.049 2.334 1.00 10.00 O ATOM 107 CB LEU A 8 -10.495 3.571 2.457 1.00 10.00 C ATOM 108 CG LEU A 8 -10.696 4.992 1.923 1.00 10.00 C ATOM 109 CD1 LEU A 8 -11.900 5.021 0.979 1.00 10.00 C ATOM 110 CD2 LEU A 8 -10.947 5.944 3.095 1.00 10.00 C ATOM 0 H LEU A 8 -11.683 1.971 1.101 1.00 10.00 H new ATOM 0 HA LEU A 8 -9.105 3.358 0.783 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -11.461 3.109 2.659 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -9.953 3.601 3.402 1.00 10.00 H new ATOM 0 HG LEU A 8 -9.803 5.305 1.381 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -12.041 6.033 0.600 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -11.724 4.342 0.144 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -12.793 4.708 1.519 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -11.090 6.956 2.717 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -11.840 5.629 3.635 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -10.090 5.926 3.768 1.00 10.00 H new ATOM 122 N ILE A 9 -9.264 0.609 2.548 1.00 10.00 N ATOM 123 CA ILE A 9 -8.391 -0.387 3.249 1.00 10.00 C ATOM 124 C ILE A 9 -7.214 -0.782 2.348 1.00 10.00 C ATOM 125 O ILE A 9 -6.073 -0.761 2.772 1.00 10.00 O ATOM 126 CB ILE A 9 -9.297 -1.595 3.534 1.00 10.00 C ATOM 127 CG1 ILE A 9 -10.228 -1.271 4.710 1.00 10.00 C ATOM 128 CG2 ILE A 9 -8.440 -2.815 3.892 1.00 10.00 C ATOM 129 CD1 ILE A 9 -11.299 -2.358 4.838 1.00 10.00 C ATOM 0 H ILE A 9 -10.233 0.318 2.419 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.963 0.013 4.168 1.00 10.00 H new ATOM 0 HB ILE A 9 -9.888 -1.815 2.645 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -9.653 -1.204 5.633 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -10.699 -0.300 4.556 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -9.088 -3.668 4.093 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -7.777 -3.051 3.060 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -7.845 -2.594 4.778 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -11.957 -2.123 5.674 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -11.883 -2.404 3.919 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -10.820 -3.322 5.012 1.00 10.00 H new ATOM 141 N TYR A 10 -7.474 -1.132 1.109 1.00 10.00 N ATOM 142 CA TYR A 10 -6.349 -1.513 0.200 1.00 10.00 C ATOM 143 C TYR A 10 -5.525 -0.275 -0.178 1.00 10.00 C ATOM 144 O TYR A 10 -4.356 -0.384 -0.492 1.00 10.00 O ATOM 145 CB TYR A 10 -6.983 -2.143 -1.040 1.00 10.00 C ATOM 146 CG TYR A 10 -5.959 -3.043 -1.688 1.00 10.00 C ATOM 147 CD1 TYR A 10 -5.780 -4.350 -1.218 1.00 10.00 C ATOM 148 CD2 TYR A 10 -5.173 -2.565 -2.742 1.00 10.00 C ATOM 149 CE1 TYR A 10 -4.816 -5.178 -1.804 1.00 10.00 C ATOM 150 CE2 TYR A 10 -4.212 -3.393 -3.330 1.00 10.00 C ATOM 151 CZ TYR A 10 -4.032 -4.700 -2.861 1.00 10.00 C ATOM 152 OH TYR A 10 -3.081 -5.516 -3.439 1.00 10.00 O ATOM 0 H TYR A 10 -8.405 -1.170 0.694 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.669 -2.214 0.685 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -7.870 -2.713 -0.765 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.305 -1.369 -1.737 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -6.386 -4.719 -0.404 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -5.309 -1.556 -3.102 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -4.677 -6.186 -1.441 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -3.608 -3.024 -4.146 1.00 10.00 H new ATOM 0 HH TYR A 10 -2.626 -5.030 -4.158 1.00 10.00 H new ATOM 162 N SER A 11 -6.112 0.901 -0.128 1.00 10.00 N ATOM 163 CA SER A 11 -5.331 2.135 -0.455 1.00 10.00 C ATOM 164 C SER A 11 -4.096 2.188 0.453 1.00 10.00 C ATOM 165 O SER A 11 -3.027 2.598 0.043 1.00 10.00 O ATOM 166 CB SER A 11 -6.273 3.308 -0.164 1.00 10.00 C ATOM 167 OG SER A 11 -5.676 4.517 -0.618 1.00 10.00 O ATOM 0 H SER A 11 -7.088 1.056 0.123 1.00 10.00 H new ATOM 0 HA SER A 11 -4.988 2.160 -1.489 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.230 3.153 -0.662 1.00 10.00 H new ATOM 0 HB3 SER A 11 -6.476 3.369 0.905 1.00 10.00 H new ATOM 0 HG SER A 11 -6.278 5.268 -0.434 1.00 10.00 H new ATOM 173 N LEU A 12 -4.242 1.739 1.680 1.00 10.00 N ATOM 174 CA LEU A 12 -3.087 1.717 2.623 1.00 10.00 C ATOM 175 C LEU A 12 -2.114 0.604 2.209 1.00 10.00 C ATOM 176 O LEU A 12 -0.912 0.754 2.304 1.00 10.00 O ATOM 177 CB LEU A 12 -3.698 1.428 3.998 1.00 10.00 C ATOM 178 CG LEU A 12 -2.674 1.738 5.092 1.00 10.00 C ATOM 179 CD1 LEU A 12 -2.746 3.223 5.456 1.00 10.00 C ATOM 180 CD2 LEU A 12 -2.980 0.895 6.333 1.00 10.00 C ATOM 0 H LEU A 12 -5.118 1.386 2.065 1.00 10.00 H new ATOM 0 HA LEU A 12 -2.526 2.652 2.628 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -4.594 2.032 4.143 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -4.004 0.384 4.058 1.00 10.00 H new ATOM 0 HG LEU A 12 -1.674 1.501 4.728 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -2.016 3.442 6.235 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -2.527 3.825 4.574 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -3.746 3.461 5.818 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -2.250 1.116 7.112 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -3.981 1.131 6.695 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -2.927 -0.163 6.076 1.00 10.00 H new ATOM 192 N HIS A 13 -2.639 -0.502 1.734 1.00 10.00 N ATOM 193 CA HIS A 13 -1.767 -1.635 1.284 1.00 10.00 C ATOM 194 C HIS A 13 -0.822 -1.164 0.169 1.00 10.00 C ATOM 195 O HIS A 13 0.351 -1.483 0.167 1.00 10.00 O ATOM 196 CB HIS A 13 -2.734 -2.703 0.757 1.00 10.00 C ATOM 197 CG HIS A 13 -1.957 -3.903 0.284 1.00 10.00 C ATOM 198 ND1 HIS A 13 -1.662 -4.971 1.117 1.00 10.00 N ATOM 199 CD2 HIS A 13 -1.403 -4.215 -0.934 1.00 10.00 C ATOM 200 CE1 HIS A 13 -0.961 -5.865 0.397 1.00 10.00 C ATOM 201 NE2 HIS A 13 -0.775 -5.454 -0.860 1.00 10.00 N ATOM 0 H HIS A 13 -3.641 -0.669 1.638 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.142 -2.019 2.090 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.431 -2.996 1.542 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -3.328 -2.297 -0.062 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -1.448 -3.593 -1.815 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -0.593 -6.802 0.788 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -0.279 -5.943 -1.605 1.00 10.00 H new ATOM 209 N LYS A 14 -1.328 -0.402 -0.773 1.00 10.00 N ATOM 210 CA LYS A 14 -0.461 0.098 -1.887 1.00 10.00 C ATOM 211 C LYS A 14 0.564 1.108 -1.356 1.00 10.00 C ATOM 212 O LYS A 14 1.680 1.179 -1.837 1.00 10.00 O ATOM 213 CB LYS A 14 -1.422 0.765 -2.876 1.00 10.00 C ATOM 214 CG LYS A 14 -0.701 1.030 -4.202 1.00 10.00 C ATOM 215 CD LYS A 14 -0.560 2.540 -4.416 1.00 10.00 C ATOM 216 CE LYS A 14 0.556 2.814 -5.432 1.00 10.00 C ATOM 217 NZ LYS A 14 -0.012 3.821 -6.377 1.00 10.00 N ATOM 0 H LYS A 14 -2.303 -0.105 -0.818 1.00 10.00 H new ATOM 0 HA LYS A 14 0.107 -0.705 -2.356 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -2.288 0.125 -3.044 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -1.794 1.701 -2.460 1.00 10.00 H new ATOM 0 HG2 LYS A 14 0.282 0.560 -4.193 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -1.259 0.586 -5.026 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -1.502 2.956 -4.774 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -0.333 3.032 -3.470 1.00 10.00 H new ATOM 0 HE2 LYS A 14 1.451 3.196 -4.940 1.00 10.00 H new ATOM 0 HE3 LYS A 14 0.845 1.902 -5.955 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 0.697 4.056 -7.101 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -0.858 3.428 -6.836 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -0.271 4.681 -5.853 1.00 10.00 H new ATOM 231 N GLN A 15 0.195 1.878 -0.363 1.00 10.00 N ATOM 232 CA GLN A 15 1.151 2.875 0.213 1.00 10.00 C ATOM 233 C GLN A 15 2.336 2.139 0.848 1.00 10.00 C ATOM 234 O GLN A 15 3.481 2.493 0.643 1.00 10.00 O ATOM 235 CB GLN A 15 0.356 3.629 1.283 1.00 10.00 C ATOM 236 CG GLN A 15 0.717 5.118 1.244 1.00 10.00 C ATOM 237 CD GLN A 15 1.804 5.416 2.284 1.00 10.00 C ATOM 238 OE1 GLN A 15 1.760 4.913 3.391 1.00 10.00 O ATOM 239 NE2 GLN A 15 2.784 6.220 1.975 1.00 10.00 N ATOM 0 H GLN A 15 -0.726 1.860 0.074 1.00 10.00 H new ATOM 0 HA GLN A 15 1.550 3.553 -0.542 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -0.713 3.500 1.113 1.00 10.00 H new ATOM 0 HB3 GLN A 15 0.574 3.218 2.269 1.00 10.00 H new ATOM 0 HG2 GLN A 15 1.068 5.391 0.249 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -0.168 5.722 1.446 1.00 10.00 H new ATOM 0 HE21 GLN A 15 2.823 6.643 1.048 1.00 10.00 H new ATOM 0 HE22 GLN A 15 3.511 6.425 2.661 1.00 10.00 H new ATOM 248 N ILE A 16 2.059 1.112 1.612 1.00 10.00 N ATOM 249 CA ILE A 16 3.156 0.332 2.268 1.00 10.00 C ATOM 250 C ILE A 16 3.944 -0.471 1.221 1.00 10.00 C ATOM 251 O ILE A 16 5.123 -0.723 1.386 1.00 10.00 O ATOM 252 CB ILE A 16 2.445 -0.606 3.257 1.00 10.00 C ATOM 253 CG1 ILE A 16 1.829 0.216 4.403 1.00 10.00 C ATOM 254 CG2 ILE A 16 3.441 -1.619 3.833 1.00 10.00 C ATOM 255 CD1 ILE A 16 2.936 0.813 5.280 1.00 10.00 C ATOM 0 H ILE A 16 1.116 0.778 1.811 1.00 10.00 H new ATOM 0 HA ILE A 16 3.876 0.978 2.770 1.00 10.00 H new ATOM 0 HB ILE A 16 1.656 -1.142 2.729 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.208 1.014 3.995 1.00 10.00 H new ATOM 0 HG13 ILE A 16 1.179 -0.418 5.006 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.926 -2.278 4.532 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.867 -2.211 3.023 1.00 10.00 H new ATOM 0 HG23 ILE A 16 4.239 -1.089 4.354 1.00 10.00 H new ATOM 0 HD11 ILE A 16 2.488 1.392 6.087 1.00 10.00 H new ATOM 0 HD12 ILE A 16 3.539 0.009 5.702 1.00 10.00 H new ATOM 0 HD13 ILE A 16 3.569 1.463 4.675 1.00 10.00 H new ATOM 267 N ASN A 17 3.304 -0.873 0.149 1.00 10.00 N ATOM 268 CA ASN A 17 4.015 -1.664 -0.908 1.00 10.00 C ATOM 269 C ASN A 17 5.186 -0.861 -1.491 1.00 10.00 C ATOM 270 O ASN A 17 6.272 -1.381 -1.668 1.00 10.00 O ATOM 271 CB ASN A 17 2.961 -1.942 -1.988 1.00 10.00 C ATOM 272 CG ASN A 17 2.294 -3.299 -1.730 1.00 10.00 C ATOM 273 OD1 ASN A 17 2.446 -3.877 -0.671 1.00 10.00 O ATOM 274 ND2 ASN A 17 1.552 -3.836 -2.660 1.00 10.00 N ATOM 0 H ASN A 17 2.319 -0.688 -0.041 1.00 10.00 H new ATOM 0 HA ASN A 17 4.437 -2.585 -0.507 1.00 10.00 H new ATOM 0 HB2 ASN A 17 2.210 -1.152 -1.987 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.427 -1.938 -2.973 1.00 10.00 H new ATOM 0 HD21 ASN A 17 1.102 -4.737 -2.497 1.00 10.00 H new ATOM 0 HD22 ASN A 17 1.422 -3.355 -3.550 1.00 10.00 H new ATOM 281 N ARG A 18 4.978 0.398 -1.790 1.00 10.00 N ATOM 282 CA ARG A 18 6.087 1.227 -2.357 1.00 10.00 C ATOM 283 C ARG A 18 6.869 1.932 -1.235 1.00 10.00 C ATOM 284 O ARG A 18 8.001 2.336 -1.424 1.00 10.00 O ATOM 285 CB ARG A 18 5.398 2.254 -3.261 1.00 10.00 C ATOM 286 CG ARG A 18 6.446 2.961 -4.125 1.00 10.00 C ATOM 287 CD ARG A 18 5.775 3.548 -5.371 1.00 10.00 C ATOM 288 NE ARG A 18 6.698 4.624 -5.834 1.00 10.00 N ATOM 289 CZ ARG A 18 6.966 4.757 -7.106 1.00 10.00 C ATOM 290 NH1 ARG A 18 7.913 4.041 -7.653 1.00 10.00 N ATOM 291 NH2 ARG A 18 6.284 5.605 -7.831 1.00 10.00 N ATOM 0 H ARG A 18 4.091 0.886 -1.666 1.00 10.00 H new ATOM 0 HA ARG A 18 6.808 0.620 -2.904 1.00 10.00 H new ATOM 0 HB2 ARG A 18 4.662 1.760 -3.895 1.00 10.00 H new ATOM 0 HB3 ARG A 18 4.859 2.983 -2.656 1.00 10.00 H new ATOM 0 HG2 ARG A 18 6.929 3.753 -3.553 1.00 10.00 H new ATOM 0 HG3 ARG A 18 7.226 2.257 -4.417 1.00 10.00 H new ATOM 0 HD2 ARG A 18 5.637 2.788 -6.140 1.00 10.00 H new ATOM 0 HD3 ARG A 18 4.788 3.948 -5.137 1.00 10.00 H new ATOM 0 HE ARG A 18 7.121 5.258 -5.156 1.00 10.00 H new ATOM 0 HH11 ARG A 18 8.443 3.378 -7.087 1.00 10.00 H new ATOM 0 HH12 ARG A 18 8.122 4.145 -8.646 1.00 10.00 H new ATOM 0 HH21 ARG A 18 5.544 6.162 -7.404 1.00 10.00 H new ATOM 0 HH22 ARG A 18 6.492 5.710 -8.824 1.00 10.00 H new ATOM 305 N GLY A 19 6.275 2.087 -0.075 1.00 10.00 N ATOM 306 CA GLY A 19 6.981 2.767 1.051 1.00 10.00 C ATOM 307 C GLY A 19 7.928 1.789 1.757 1.00 10.00 C ATOM 308 O GLY A 19 8.982 2.173 2.225 1.00 10.00 O ATOM 0 H GLY A 19 5.329 1.770 0.138 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.545 3.620 0.673 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.253 3.156 1.763 1.00 10.00 H new ATOM 312 N LEU A 20 7.564 0.531 1.846 1.00 10.00 N ATOM 313 CA LEU A 20 8.451 -0.462 2.535 1.00 10.00 C ATOM 314 C LEU A 20 9.183 -1.348 1.515 1.00 10.00 C ATOM 315 O LEU A 20 9.302 -2.546 1.695 1.00 10.00 O ATOM 316 CB LEU A 20 7.510 -1.300 3.410 1.00 10.00 C ATOM 317 CG LEU A 20 7.307 -0.607 4.760 1.00 10.00 C ATOM 318 CD1 LEU A 20 6.340 0.569 4.596 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.726 -1.607 5.762 1.00 10.00 C ATOM 0 H LEU A 20 6.695 0.150 1.473 1.00 10.00 H new ATOM 0 HA LEU A 20 9.227 0.028 3.124 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.551 -1.429 2.909 1.00 10.00 H new ATOM 0 HB3 LEU A 20 7.928 -2.295 3.560 1.00 10.00 H new ATOM 0 HG LEU A 20 8.266 -0.238 5.125 1.00 10.00 H new ATOM 0 HD11 LEU A 20 6.198 1.060 5.559 1.00 10.00 H new ATOM 0 HD12 LEU A 20 6.752 1.282 3.882 1.00 10.00 H new ATOM 0 HD13 LEU A 20 5.381 0.203 4.230 1.00 10.00 H new ATOM 0 HD21 LEU A 20 6.581 -1.115 6.724 1.00 10.00 H new ATOM 0 HD22 LEU A 20 5.768 -1.976 5.395 1.00 10.00 H new ATOM 0 HD23 LEU A 20 7.415 -2.443 5.882 1.00 10.00 H new ATOM 331 N LYS A 21 9.682 -0.769 0.450 1.00 10.00 N ATOM 332 CA LYS A 21 10.416 -1.577 -0.575 1.00 10.00 C ATOM 333 C LYS A 21 11.900 -1.169 -0.632 1.00 10.00 C ATOM 334 O LYS A 21 12.746 -1.954 -1.020 1.00 10.00 O ATOM 335 CB LYS A 21 9.717 -1.270 -1.903 1.00 10.00 C ATOM 336 CG LYS A 21 10.068 -2.353 -2.931 1.00 10.00 C ATOM 337 CD LYS A 21 9.282 -3.632 -2.623 1.00 10.00 C ATOM 338 CE LYS A 21 10.248 -4.820 -2.544 1.00 10.00 C ATOM 339 NZ LYS A 21 9.378 -6.024 -2.406 1.00 10.00 N ATOM 0 H LYS A 21 9.613 0.228 0.246 1.00 10.00 H new ATOM 0 HA LYS A 21 10.398 -2.642 -0.342 1.00 10.00 H new ATOM 0 HB2 LYS A 21 8.638 -1.229 -1.757 1.00 10.00 H new ATOM 0 HB3 LYS A 21 10.026 -0.291 -2.271 1.00 10.00 H new ATOM 0 HG2 LYS A 21 9.833 -2.003 -3.936 1.00 10.00 H new ATOM 0 HG3 LYS A 21 11.138 -2.558 -2.907 1.00 10.00 H new ATOM 0 HD2 LYS A 21 8.745 -3.523 -1.681 1.00 10.00 H new ATOM 0 HD3 LYS A 21 8.535 -3.808 -3.397 1.00 10.00 H new ATOM 0 HE2 LYS A 21 10.868 -4.883 -3.438 1.00 10.00 H new ATOM 0 HE3 LYS A 21 10.923 -4.723 -1.694 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 9.971 -6.876 -2.346 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 8.804 -5.940 -1.543 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 8.751 -6.096 -3.233 1.00 10.00 H new ATOM 353 N LYS A 22 12.223 0.040 -0.240 1.00 10.00 N ATOM 354 CA LYS A 22 13.652 0.481 -0.264 1.00 10.00 C ATOM 355 C LYS A 22 14.370 -0.011 0.999 1.00 10.00 C ATOM 356 O LYS A 22 15.454 -0.559 0.933 1.00 10.00 O ATOM 357 CB LYS A 22 13.596 2.012 -0.297 1.00 10.00 C ATOM 358 CG LYS A 22 14.964 2.571 -0.692 1.00 10.00 C ATOM 359 CD LYS A 22 14.833 4.060 -1.027 1.00 10.00 C ATOM 360 CE LYS A 22 15.227 4.297 -2.490 1.00 10.00 C ATOM 361 NZ LYS A 22 13.977 4.075 -3.275 1.00 10.00 N ATOM 0 H LYS A 22 11.560 0.739 0.095 1.00 10.00 H new ATOM 0 HA LYS A 22 14.199 0.081 -1.118 1.00 10.00 H new ATOM 0 HB2 LYS A 22 12.839 2.342 -1.008 1.00 10.00 H new ATOM 0 HB3 LYS A 22 13.304 2.396 0.681 1.00 10.00 H new ATOM 0 HG2 LYS A 22 15.674 2.432 0.123 1.00 10.00 H new ATOM 0 HG3 LYS A 22 15.356 2.027 -1.552 1.00 10.00 H new ATOM 0 HD2 LYS A 22 13.809 4.392 -0.858 1.00 10.00 H new ATOM 0 HD3 LYS A 22 15.472 4.648 -0.368 1.00 10.00 H new ATOM 0 HE2 LYS A 22 15.609 5.307 -2.636 1.00 10.00 H new ATOM 0 HE3 LYS A 22 16.014 3.611 -2.802 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 14.172 4.220 -4.286 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 13.640 3.103 -3.123 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 13.247 4.747 -2.963 1.00 10.00 H new ATOM 375 N ILE A 23 13.763 0.177 2.147 1.00 10.00 N ATOM 376 CA ILE A 23 14.396 -0.279 3.427 1.00 10.00 C ATOM 377 C ILE A 23 14.555 -1.807 3.419 1.00 10.00 C ATOM 378 O ILE A 23 15.591 -2.330 3.781 1.00 10.00 O ATOM 379 CB ILE A 23 13.430 0.165 4.537 1.00 10.00 C ATOM 380 CG1 ILE A 23 13.255 1.689 4.491 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.992 -0.235 5.904 1.00 10.00 C ATOM 382 CD1 ILE A 23 11.775 2.032 4.308 1.00 10.00 C ATOM 0 H ILE A 23 12.854 0.628 2.253 1.00 10.00 H new ATOM 0 HA ILE A 23 15.391 0.143 3.571 1.00 10.00 H new ATOM 0 HB ILE A 23 12.466 -0.319 4.383 1.00 10.00 H new ATOM 0 HG12 ILE A 23 13.631 2.136 5.411 1.00 10.00 H new ATOM 0 HG13 ILE A 23 13.839 2.107 3.672 1.00 10.00 H new ATOM 0 HG21 ILE A 23 13.304 0.082 6.687 1.00 10.00 H new ATOM 0 HG22 ILE A 23 14.114 -1.317 5.945 1.00 10.00 H new ATOM 0 HG23 ILE A 23 14.959 0.245 6.055 1.00 10.00 H new ATOM 0 HD11 ILE A 23 11.654 3.115 4.276 1.00 10.00 H new ATOM 0 HD12 ILE A 23 11.414 1.598 3.376 1.00 10.00 H new ATOM 0 HD13 ILE A 23 11.202 1.627 5.142 1.00 10.00 H new