USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 349 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 4 THR OG1 : rot -120:sc= 0.703 USER MOD Set 1.2: A 47 LYS NZ :NH3+ 160:sc= 0.731 (180deg=-0.0215) USER MOD Set 2.1: A 36 LYS NZ :NH3+ -177:sc= 1.97 (180deg=0.865) USER MOD Set 2.2: A 37 ASN : amide:sc= -5.93! C(o=-4!,f=-22!) USER MOD Set 3.1: A 35 SER OG : rot -57:sc= 0.921 USER MOD Set 3.2: A 38 GLN : amide:sc= 0.702 K(o=1.6,f=-0.18) USER MOD Set 4.1: A 6 CYS SG : rot -48:sc= -5.95! USER MOD Set 4.2: A 14 CYS SG : rot 117:sc= -1.33! USER MOD Set 4.3: A 16 CYS SG : rot 105:sc= -0.384! USER MOD Set 4.4: A 22 CYS SG : rot 102:sc= -5.76! USER MOD Set 4.5: A 28 CYS SG : rot 121:sc= -1.57! USER MOD Set 4.6: A 39 CYS SG : rot 28:sc= -5.16! USER MOD Single : A 1 VAL N :NH3+ -120:sc= -0.369 (180deg=-0.421) USER MOD Single : A 3 TYR OH : rot 180:sc= -0.231 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.12 USER MOD Single : A 11 GLN : amide:sc= -6.11! K(o=-6.1!,f=-2.8) USER MOD Single : A 12 ASN : amide:sc= 1.17 K(o=1.2,f=-7.6!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -2.46! K(o=-2.5!,f=-0.096) USER MOD Single : A 24 GLN : amide:sc= -1.08 X(o=-1.1,f=-1) USER MOD Single : A 26 ASN : amide:sc= -0.0785 K(o=-0.078,f=-4.6!) USER MOD Single : A 27 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.09) USER MOD Single : A 41 THR OG1 : rot 43:sc= 0.0411 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -1.2! K(o=-1.2!,f=-0.011) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=-3.7e-06) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -3.050 14.817 7.000 1.00 0.00 N ATOM 2 CA VAL A 1 -2.939 14.015 5.762 1.00 0.00 C ATOM 3 C VAL A 1 -4.324 13.694 5.214 1.00 0.00 C ATOM 4 O VAL A 1 -5.252 13.423 5.974 1.00 0.00 O ATOM 5 CB VAL A 1 -2.156 12.700 5.999 1.00 0.00 C ATOM 6 CG1 VAL A 1 -0.734 13.000 6.447 1.00 0.00 C ATOM 7 CG2 VAL A 1 -2.857 11.815 7.019 1.00 0.00 C ATOM 0 H1 VAL A 1 -2.571 15.730 6.866 1.00 0.00 H new ATOM 0 H2 VAL A 1 -4.053 14.982 7.218 1.00 0.00 H new ATOM 0 H3 VAL A 1 -2.604 14.304 7.787 1.00 0.00 H new ATOM 0 HA VAL A 1 -2.387 14.612 5.035 1.00 0.00 H new ATOM 0 HB VAL A 1 -2.120 12.159 5.054 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -0.199 12.065 6.609 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -0.225 13.581 5.678 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -0.758 13.570 7.376 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -2.282 10.900 7.163 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -2.937 12.346 7.967 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -3.854 11.564 6.658 1.00 0.00 H new ATOM 19 N VAL A 2 -4.471 13.744 3.897 1.00 0.00 N ATOM 20 CA VAL A 2 -5.762 13.496 3.273 1.00 0.00 C ATOM 21 C VAL A 2 -5.737 12.197 2.481 1.00 0.00 C ATOM 22 O VAL A 2 -5.156 12.130 1.395 1.00 0.00 O ATOM 23 CB VAL A 2 -6.175 14.655 2.338 1.00 0.00 C ATOM 24 CG1 VAL A 2 -7.568 14.422 1.767 1.00 0.00 C ATOM 25 CG2 VAL A 2 -6.117 15.986 3.075 1.00 0.00 C ATOM 0 H VAL A 2 -3.716 13.953 3.244 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.495 13.419 4.076 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.468 14.688 1.509 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.836 15.251 1.112 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.577 13.492 1.198 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.289 14.355 2.582 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.411 16.789 2.399 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.797 15.960 3.926 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -5.101 16.163 3.428 1.00 0.00 H new ATOM 35 N TYR A 3 -6.346 11.160 3.032 1.00 0.00 N ATOM 36 CA TYR A 3 -6.454 9.896 2.324 1.00 0.00 C ATOM 37 C TYR A 3 -7.725 9.862 1.494 1.00 0.00 C ATOM 38 O TYR A 3 -8.665 10.619 1.739 1.00 0.00 O ATOM 39 CB TYR A 3 -6.446 8.705 3.286 1.00 0.00 C ATOM 40 CG TYR A 3 -5.123 8.471 3.983 1.00 0.00 C ATOM 41 CD1 TYR A 3 -3.919 8.791 3.365 1.00 0.00 C ATOM 42 CD2 TYR A 3 -5.077 7.916 5.257 1.00 0.00 C ATOM 43 CE1 TYR A 3 -2.712 8.567 3.998 1.00 0.00 C ATOM 44 CE2 TYR A 3 -3.873 7.689 5.894 1.00 0.00 C ATOM 45 CZ TYR A 3 -2.695 8.015 5.262 1.00 0.00 C ATOM 46 OH TYR A 3 -1.495 7.784 5.894 1.00 0.00 O ATOM 0 H TYR A 3 -6.770 11.168 3.960 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.585 9.816 1.671 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.218 8.858 4.040 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -6.715 7.805 2.733 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -3.928 9.221 2.375 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.999 7.658 5.757 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -1.786 8.823 3.505 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.856 7.257 6.884 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.660 7.393 6.777 1.00 0.00 H new ATOM 56 N THR A 4 -7.746 8.977 0.521 1.00 0.00 N ATOM 57 CA THR A 4 -8.886 8.815 -0.356 1.00 0.00 C ATOM 58 C THR A 4 -9.118 7.334 -0.612 1.00 0.00 C ATOM 59 O THR A 4 -8.565 6.493 0.096 1.00 0.00 O ATOM 60 CB THR A 4 -8.666 9.562 -1.689 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.289 9.456 -2.087 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.051 11.030 -1.568 1.00 0.00 C ATOM 0 H THR A 4 -6.970 8.347 0.315 1.00 0.00 H new ATOM 0 HA THR A 4 -9.765 9.243 0.126 1.00 0.00 H new ATOM 0 HB THR A 4 -9.304 9.101 -2.444 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.898 10.352 -2.154 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.885 11.530 -2.522 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.103 11.109 -1.295 1.00 0.00 H new ATOM 0 HG23 THR A 4 -8.441 11.504 -0.799 1.00 0.00 H new ATOM 70 N ASP A 5 -9.911 7.005 -1.613 1.00 0.00 N ATOM 71 CA ASP A 5 -10.152 5.609 -1.948 1.00 0.00 C ATOM 72 C ASP A 5 -9.078 5.147 -2.912 1.00 0.00 C ATOM 73 O ASP A 5 -8.555 5.946 -3.684 1.00 0.00 O ATOM 74 CB ASP A 5 -11.521 5.435 -2.605 1.00 0.00 C ATOM 75 CG ASP A 5 -12.657 5.977 -1.765 1.00 0.00 C ATOM 76 OD1 ASP A 5 -12.974 7.180 -1.893 1.00 0.00 O ATOM 77 OD2 ASP A 5 -13.255 5.202 -0.994 1.00 0.00 O ATOM 0 H ASP A 5 -10.398 7.677 -2.206 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.129 5.017 -1.033 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.520 5.939 -3.572 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.693 4.376 -2.797 1.00 0.00 H new ATOM 82 N CYS A 6 -8.733 3.870 -2.861 1.00 0.00 N ATOM 83 CA CYS A 6 -7.690 3.343 -3.725 1.00 0.00 C ATOM 84 C CYS A 6 -8.072 3.498 -5.185 1.00 0.00 C ATOM 85 O CYS A 6 -9.201 3.203 -5.577 1.00 0.00 O ATOM 86 CB CYS A 6 -7.428 1.875 -3.436 1.00 0.00 C ATOM 87 SG CYS A 6 -7.199 1.490 -1.689 1.00 0.00 S ATOM 0 H CYS A 6 -9.156 3.184 -2.236 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.784 3.914 -3.523 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.262 1.287 -3.819 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.539 1.562 -3.984 1.00 0.00 H new ATOM 0 HG CYS A 6 -6.351 2.326 -1.168 1.00 0.00 H new ATOM 93 N THR A 7 -7.128 3.958 -5.984 1.00 0.00 N ATOM 94 CA THR A 7 -7.387 4.199 -7.390 1.00 0.00 C ATOM 95 C THR A 7 -6.609 3.214 -8.249 1.00 0.00 C ATOM 96 O THR A 7 -6.949 2.968 -9.405 1.00 0.00 O ATOM 97 CB THR A 7 -7.019 5.648 -7.765 1.00 0.00 C ATOM 98 OG1 THR A 7 -7.547 5.991 -9.053 1.00 0.00 O ATOM 99 CG2 THR A 7 -5.509 5.858 -7.768 1.00 0.00 C ATOM 0 H THR A 7 -6.177 4.172 -5.684 1.00 0.00 H new ATOM 0 HA THR A 7 -8.451 4.054 -7.575 1.00 0.00 H new ATOM 0 HB THR A 7 -7.461 6.296 -7.008 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.303 6.915 -9.271 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.286 6.891 -8.037 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.110 5.647 -6.776 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.050 5.187 -8.494 1.00 0.00 H new ATOM 107 N GLU A 8 -5.563 2.645 -7.670 1.00 0.00 N ATOM 108 CA GLU A 8 -4.723 1.700 -8.375 1.00 0.00 C ATOM 109 C GLU A 8 -4.430 0.496 -7.496 1.00 0.00 C ATOM 110 O GLU A 8 -4.458 0.594 -6.266 1.00 0.00 O ATOM 111 CB GLU A 8 -3.420 2.380 -8.788 1.00 0.00 C ATOM 112 CG GLU A 8 -3.367 2.772 -10.252 1.00 0.00 C ATOM 113 CD GLU A 8 -3.285 1.568 -11.162 1.00 0.00 C ATOM 114 OE1 GLU A 8 -2.215 0.925 -11.204 1.00 0.00 O ATOM 115 OE2 GLU A 8 -4.286 1.252 -11.833 1.00 0.00 O ATOM 0 H GLU A 8 -5.278 2.825 -6.708 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.246 1.357 -9.268 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.278 3.272 -8.178 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.588 1.710 -8.571 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.253 3.355 -10.503 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.503 3.415 -10.423 1.00 0.00 H new ATOM 122 N SER A 9 -4.138 -0.627 -8.129 1.00 0.00 N ATOM 123 CA SER A 9 -3.813 -1.843 -7.412 1.00 0.00 C ATOM 124 C SER A 9 -2.322 -1.850 -7.103 1.00 0.00 C ATOM 125 O SER A 9 -1.492 -1.700 -8.001 1.00 0.00 O ATOM 126 CB SER A 9 -4.198 -3.057 -8.258 1.00 0.00 C ATOM 127 OG SER A 9 -5.543 -2.953 -8.695 1.00 0.00 O ATOM 0 H SER A 9 -4.120 -0.720 -9.145 1.00 0.00 H new ATOM 0 HA SER A 9 -4.370 -1.888 -6.476 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.535 -3.132 -9.120 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.068 -3.969 -7.675 1.00 0.00 H new ATOM 0 HG SER A 9 -5.773 -3.737 -9.236 1.00 0.00 H new ATOM 133 N GLY A 10 -1.992 -1.993 -5.830 1.00 0.00 N ATOM 134 CA GLY A 10 -0.616 -1.851 -5.399 1.00 0.00 C ATOM 135 C GLY A 10 -0.446 -0.688 -4.451 1.00 0.00 C ATOM 136 O GLY A 10 0.602 -0.523 -3.833 1.00 0.00 O ATOM 0 H GLY A 10 -2.654 -2.206 -5.084 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.291 -2.770 -4.910 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.025 -1.708 -6.269 1.00 0.00 H new ATOM 140 N GLN A 11 -1.487 0.114 -4.334 1.00 0.00 N ATOM 141 CA GLN A 11 -1.506 1.225 -3.388 1.00 0.00 C ATOM 142 C GLN A 11 -2.064 0.749 -2.054 1.00 0.00 C ATOM 143 O GLN A 11 -2.818 -0.219 -2.011 1.00 0.00 O ATOM 144 CB GLN A 11 -2.342 2.391 -3.932 1.00 0.00 C ATOM 145 CG GLN A 11 -1.500 3.480 -4.565 1.00 0.00 C ATOM 146 CD GLN A 11 -1.814 3.721 -6.022 1.00 0.00 C ATOM 147 OE1 GLN A 11 -1.199 3.132 -6.909 1.00 0.00 O ATOM 148 NE2 GLN A 11 -2.784 4.586 -6.278 1.00 0.00 N ATOM 0 H GLN A 11 -2.340 0.019 -4.885 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.486 1.582 -3.244 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.048 2.011 -4.670 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.929 2.820 -3.120 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.647 4.408 -4.013 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.447 3.215 -4.468 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.268 5.052 -5.510 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.047 4.786 -7.243 1.00 0.00 H new ATOM 157 N ASN A 12 -1.688 1.408 -0.969 1.00 0.00 N ATOM 158 CA ASN A 12 -2.127 0.967 0.351 1.00 0.00 C ATOM 159 C ASN A 12 -2.788 2.070 1.158 1.00 0.00 C ATOM 160 O ASN A 12 -3.951 1.925 1.499 1.00 0.00 O ATOM 161 CB ASN A 12 -0.993 0.323 1.156 1.00 0.00 C ATOM 162 CG ASN A 12 0.337 1.051 1.084 1.00 0.00 C ATOM 163 OD1 ASN A 12 0.404 2.261 0.876 1.00 0.00 O ATOM 164 ND2 ASN A 12 1.412 0.305 1.278 1.00 0.00 N ATOM 0 H ASN A 12 -1.091 2.235 -0.971 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.884 0.206 0.161 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.299 0.259 2.200 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -0.851 -0.698 0.803 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.339 0.731 1.258 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.314 -0.696 1.448 1.00 0.00 H new ATOM 171 N LEU A 13 -2.045 3.140 1.459 1.00 0.00 N ATOM 172 CA LEU A 13 -2.523 4.276 2.280 1.00 0.00 C ATOM 173 C LEU A 13 -3.757 4.966 1.689 1.00 0.00 C ATOM 174 O LEU A 13 -3.724 6.136 1.308 1.00 0.00 O ATOM 175 CB LEU A 13 -1.401 5.306 2.455 1.00 0.00 C ATOM 176 CG LEU A 13 -0.200 4.834 3.279 1.00 0.00 C ATOM 177 CD1 LEU A 13 0.927 5.853 3.200 1.00 0.00 C ATOM 178 CD2 LEU A 13 -0.604 4.615 4.729 1.00 0.00 C ATOM 0 H LEU A 13 -1.083 3.250 1.140 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.814 3.861 3.245 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.048 5.605 1.468 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.818 6.195 2.928 1.00 0.00 H new ATOM 0 HG LEU A 13 0.151 3.888 2.867 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.774 5.505 3.790 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.234 5.976 2.161 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.581 6.810 3.592 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.261 4.280 5.301 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.976 5.550 5.148 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.387 3.858 4.778 1.00 0.00 H new ATOM 190 N CYS A 14 -4.822 4.211 1.608 1.00 0.00 N ATOM 191 CA CYS A 14 -6.105 4.671 1.123 1.00 0.00 C ATOM 192 C CYS A 14 -7.202 3.811 1.739 1.00 0.00 C ATOM 193 O CYS A 14 -6.922 2.721 2.246 1.00 0.00 O ATOM 194 CB CYS A 14 -6.130 4.595 -0.408 1.00 0.00 C ATOM 195 SG CYS A 14 -5.098 3.283 -1.107 1.00 0.00 S ATOM 0 H CYS A 14 -4.824 3.229 1.885 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.273 5.709 1.412 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.159 4.445 -0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.803 5.553 -0.813 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.849 2.428 -1.735 1.00 0.00 H new ATOM 201 N LEU A 15 -8.438 4.286 1.709 1.00 0.00 N ATOM 202 CA LEU A 15 -9.553 3.489 2.202 1.00 0.00 C ATOM 203 C LEU A 15 -9.920 2.461 1.143 1.00 0.00 C ATOM 204 O LEU A 15 -10.754 2.710 0.273 1.00 0.00 O ATOM 205 CB LEU A 15 -10.773 4.357 2.561 1.00 0.00 C ATOM 206 CG LEU A 15 -10.593 5.870 2.392 1.00 0.00 C ATOM 207 CD1 LEU A 15 -11.944 6.565 2.387 1.00 0.00 C ATOM 208 CD2 LEU A 15 -9.723 6.445 3.504 1.00 0.00 C ATOM 0 H LEU A 15 -8.693 5.207 1.354 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.246 2.990 3.121 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -11.614 4.040 1.944 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -11.044 4.157 3.598 1.00 0.00 H new ATOM 0 HG LEU A 15 -10.096 6.044 1.438 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.800 7.639 2.266 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -12.546 6.184 1.562 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -12.456 6.371 3.329 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.612 7.520 3.360 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.193 6.255 4.469 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.741 5.972 3.479 1.00 0.00 H new ATOM 220 N CYS A 16 -9.246 1.323 1.221 1.00 0.00 N ATOM 221 CA CYS A 16 -9.397 0.243 0.259 1.00 0.00 C ATOM 222 C CYS A 16 -10.818 -0.287 0.246 1.00 0.00 C ATOM 223 O CYS A 16 -11.596 0.024 -0.653 1.00 0.00 O ATOM 224 CB CYS A 16 -8.417 -0.878 0.598 1.00 0.00 C ATOM 225 SG CYS A 16 -8.677 -2.412 -0.318 1.00 0.00 S ATOM 0 H CYS A 16 -8.573 1.122 1.961 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.179 0.631 -0.736 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.403 -0.525 0.408 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.486 -1.092 1.665 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.759 -2.533 -1.231 1.00 0.00 H new ATOM 231 N GLU A 17 -11.144 -1.090 1.243 1.00 0.00 N ATOM 232 CA GLU A 17 -12.490 -1.615 1.380 1.00 0.00 C ATOM 233 C GLU A 17 -13.353 -0.564 2.067 1.00 0.00 C ATOM 234 O GLU A 17 -12.803 0.393 2.612 1.00 0.00 O ATOM 235 CB GLU A 17 -12.466 -2.936 2.170 1.00 0.00 C ATOM 236 CG GLU A 17 -13.822 -3.613 2.324 1.00 0.00 C ATOM 237 CD GLU A 17 -14.467 -3.984 0.998 1.00 0.00 C ATOM 238 OE1 GLU A 17 -14.880 -3.068 0.253 1.00 0.00 O ATOM 239 OE2 GLU A 17 -14.582 -5.197 0.707 1.00 0.00 O ATOM 0 H GLU A 17 -10.495 -1.393 1.969 1.00 0.00 H new ATOM 0 HA GLU A 17 -12.914 -1.833 0.400 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.785 -3.627 1.674 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.057 -2.743 3.162 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -13.704 -4.514 2.926 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -14.491 -2.949 2.872 1.00 0.00 H new ATOM 246 N GLY A 18 -14.679 -0.747 1.995 1.00 0.00 N ATOM 247 CA GLY A 18 -15.673 0.163 2.588 1.00 0.00 C ATOM 248 C GLY A 18 -15.103 1.254 3.481 1.00 0.00 C ATOM 249 O GLY A 18 -15.095 2.428 3.108 1.00 0.00 O ATOM 0 H GLY A 18 -15.099 -1.544 1.516 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -16.237 0.633 1.783 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -16.381 -0.428 3.170 1.00 0.00 H new ATOM 253 N SER A 19 -14.631 0.874 4.660 1.00 0.00 N ATOM 254 CA SER A 19 -14.019 1.827 5.572 1.00 0.00 C ATOM 255 C SER A 19 -12.640 1.355 6.028 1.00 0.00 C ATOM 256 O SER A 19 -12.001 1.995 6.866 1.00 0.00 O ATOM 257 CB SER A 19 -14.930 2.035 6.782 1.00 0.00 C ATOM 258 OG SER A 19 -15.321 0.790 7.341 1.00 0.00 O ATOM 0 H SER A 19 -14.660 -0.085 5.006 1.00 0.00 H new ATOM 0 HA SER A 19 -13.889 2.772 5.044 1.00 0.00 H new ATOM 0 HB2 SER A 19 -14.412 2.630 7.535 1.00 0.00 H new ATOM 0 HB3 SER A 19 -15.814 2.598 6.484 1.00 0.00 H new ATOM 0 HG SER A 19 -15.902 0.947 8.115 1.00 0.00 H new ATOM 264 N ASN A 20 -12.181 0.238 5.477 1.00 0.00 N ATOM 265 CA ASN A 20 -10.883 -0.314 5.853 1.00 0.00 C ATOM 266 C ASN A 20 -9.758 0.438 5.162 1.00 0.00 C ATOM 267 O ASN A 20 -9.579 0.338 3.947 1.00 0.00 O ATOM 268 CB ASN A 20 -10.786 -1.803 5.514 1.00 0.00 C ATOM 269 CG ASN A 20 -11.648 -2.678 6.407 1.00 0.00 C ATOM 270 OD1 ASN A 20 -11.296 -3.823 6.691 1.00 0.00 O ATOM 271 ND2 ASN A 20 -12.781 -2.157 6.846 1.00 0.00 N ATOM 0 H ASN A 20 -12.684 -0.302 4.772 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.784 -0.198 6.932 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.082 -1.952 4.476 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.747 -2.121 5.599 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -13.398 -2.708 7.442 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -13.038 -1.204 6.588 1.00 0.00 H new ATOM 278 N VAL A 21 -8.998 1.183 5.946 1.00 0.00 N ATOM 279 CA VAL A 21 -7.889 1.958 5.422 1.00 0.00 C ATOM 280 C VAL A 21 -6.620 1.118 5.442 1.00 0.00 C ATOM 281 O VAL A 21 -6.058 0.845 6.504 1.00 0.00 O ATOM 282 CB VAL A 21 -7.662 3.255 6.226 1.00 0.00 C ATOM 283 CG1 VAL A 21 -6.571 4.104 5.586 1.00 0.00 C ATOM 284 CG2 VAL A 21 -8.955 4.045 6.348 1.00 0.00 C ATOM 0 H VAL A 21 -9.131 1.267 6.954 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.137 2.239 4.398 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.334 2.980 7.228 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.428 5.013 6.170 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.639 3.539 5.560 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.864 4.368 4.570 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.773 4.956 6.918 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.317 4.306 5.354 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.704 3.440 6.860 1.00 0.00 H new ATOM 294 N CYS A 22 -6.197 0.687 4.268 1.00 0.00 N ATOM 295 CA CYS A 22 -4.974 -0.086 4.130 1.00 0.00 C ATOM 296 C CYS A 22 -3.762 0.796 4.439 1.00 0.00 C ATOM 297 O CYS A 22 -3.786 2.002 4.180 1.00 0.00 O ATOM 298 CB CYS A 22 -4.881 -0.667 2.714 1.00 0.00 C ATOM 299 SG CYS A 22 -4.768 -2.463 2.653 1.00 0.00 S ATOM 0 H CYS A 22 -6.686 0.860 3.390 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.987 -0.913 4.840 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.756 -0.351 2.146 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.008 -0.243 2.217 1.00 0.00 H new ATOM 0 HG CYS A 22 -5.926 -2.960 2.335 1.00 0.00 H new ATOM 305 N GLY A 23 -2.716 0.207 5.010 1.00 0.00 N ATOM 306 CA GLY A 23 -1.558 0.992 5.387 1.00 0.00 C ATOM 307 C GLY A 23 -0.249 0.388 4.935 1.00 0.00 C ATOM 308 O GLY A 23 -0.219 -0.421 4.011 1.00 0.00 O ATOM 0 H GLY A 23 -2.650 -0.790 5.216 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.653 1.992 4.964 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.542 1.105 6.471 1.00 0.00 H new ATOM 312 N GLN A 24 0.837 0.749 5.607 1.00 0.00 N ATOM 313 CA GLN A 24 2.155 0.287 5.203 1.00 0.00 C ATOM 314 C GLN A 24 2.432 -1.069 5.825 1.00 0.00 C ATOM 315 O GLN A 24 2.492 -1.222 7.047 1.00 0.00 O ATOM 316 CB GLN A 24 3.237 1.297 5.591 1.00 0.00 C ATOM 317 CG GLN A 24 3.116 2.627 4.859 1.00 0.00 C ATOM 318 CD GLN A 24 4.313 3.528 5.087 1.00 0.00 C ATOM 319 OE1 GLN A 24 5.428 3.056 5.296 1.00 0.00 O ATOM 320 NE2 GLN A 24 4.094 4.831 5.058 1.00 0.00 N ATOM 0 H GLN A 24 0.830 1.355 6.427 1.00 0.00 H new ATOM 0 HA GLN A 24 2.174 0.190 4.118 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.187 1.476 6.665 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.217 0.866 5.385 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.004 2.441 3.791 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.212 3.139 5.190 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.154 5.186 4.881 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.865 5.481 5.212 1.00 0.00 H new ATOM 329 N GLY A 25 2.600 -2.045 4.957 1.00 0.00 N ATOM 330 CA GLY A 25 2.560 -3.430 5.360 1.00 0.00 C ATOM 331 C GLY A 25 1.368 -4.104 4.730 1.00 0.00 C ATOM 332 O GLY A 25 1.156 -5.312 4.866 1.00 0.00 O ATOM 0 H GLY A 25 2.767 -1.900 3.961 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.478 -3.934 5.058 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.500 -3.502 6.446 1.00 0.00 H new ATOM 336 N ASN A 26 0.580 -3.297 4.036 1.00 0.00 N ATOM 337 CA ASN A 26 -0.575 -3.772 3.304 1.00 0.00 C ATOM 338 C ASN A 26 -0.426 -3.387 1.841 1.00 0.00 C ATOM 339 O ASN A 26 0.405 -2.545 1.494 1.00 0.00 O ATOM 340 CB ASN A 26 -1.877 -3.160 3.844 1.00 0.00 C ATOM 341 CG ASN A 26 -2.062 -3.278 5.349 1.00 0.00 C ATOM 342 OD1 ASN A 26 -2.764 -2.471 5.960 1.00 0.00 O ATOM 343 ND2 ASN A 26 -1.421 -4.254 5.963 1.00 0.00 N ATOM 0 H ASN A 26 0.728 -2.290 3.967 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.629 -4.854 3.420 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.907 -2.105 3.570 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.721 -3.642 3.350 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.498 -4.358 6.975 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.848 -4.905 5.426 1.00 0.00 H new ATOM 350 N LYS A 27 -1.219 -4.006 0.991 1.00 0.00 N ATOM 351 CA LYS A 27 -1.261 -3.652 -0.412 1.00 0.00 C ATOM 352 C LYS A 27 -2.656 -3.929 -0.959 1.00 0.00 C ATOM 353 O LYS A 27 -3.125 -5.065 -0.934 1.00 0.00 O ATOM 354 CB LYS A 27 -0.200 -4.427 -1.197 1.00 0.00 C ATOM 355 CG LYS A 27 -0.179 -4.088 -2.678 1.00 0.00 C ATOM 356 CD LYS A 27 1.197 -4.315 -3.284 1.00 0.00 C ATOM 357 CE LYS A 27 1.579 -5.787 -3.322 1.00 0.00 C ATOM 358 NZ LYS A 27 0.722 -6.574 -4.251 1.00 0.00 N ATOM 0 H LYS A 27 -1.849 -4.765 1.252 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.041 -2.590 -0.523 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.781 -4.219 -0.770 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.379 -5.496 -1.079 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.914 -4.699 -3.202 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.472 -3.047 -2.818 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.216 -3.911 -4.296 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.940 -3.764 -2.707 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.621 -5.881 -3.627 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.501 -6.205 -2.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.123 -7.526 -4.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.238 -6.650 -3.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.681 -6.096 -5.174 1.00 0.00 H new ATOM 372 N CYS A 28 -3.328 -2.890 -1.423 1.00 0.00 N ATOM 373 CA CYS A 28 -4.678 -3.035 -1.936 1.00 0.00 C ATOM 374 C CYS A 28 -4.655 -3.344 -3.420 1.00 0.00 C ATOM 375 O CYS A 28 -3.975 -2.676 -4.196 1.00 0.00 O ATOM 376 CB CYS A 28 -5.496 -1.763 -1.690 1.00 0.00 C ATOM 377 SG CYS A 28 -7.084 -1.718 -2.558 1.00 0.00 S ATOM 0 H CYS A 28 -2.961 -1.939 -1.455 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.147 -3.864 -1.406 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.677 -1.663 -0.620 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.904 -0.900 -1.995 1.00 0.00 H new ATOM 0 HG CYS A 28 -8.047 -1.590 -1.694 1.00 0.00 H new ATOM 383 N ILE A 29 -5.391 -4.366 -3.801 1.00 0.00 N ATOM 384 CA ILE A 29 -5.532 -4.734 -5.196 1.00 0.00 C ATOM 385 C ILE A 29 -7.002 -4.751 -5.587 1.00 0.00 C ATOM 386 O ILE A 29 -7.782 -5.570 -5.096 1.00 0.00 O ATOM 387 CB ILE A 29 -4.886 -6.105 -5.493 1.00 0.00 C ATOM 388 CG1 ILE A 29 -5.177 -7.077 -4.353 1.00 0.00 C ATOM 389 CG2 ILE A 29 -3.385 -5.950 -5.695 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.671 -8.480 -4.601 1.00 0.00 C ATOM 0 H ILE A 29 -5.907 -4.964 -3.156 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.009 -3.986 -5.791 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.315 -6.506 -6.411 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.725 -6.695 -3.438 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.253 -7.114 -4.185 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.943 -6.924 -5.903 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.198 -5.280 -6.534 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.937 -5.534 -4.792 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.916 -9.111 -3.747 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.142 -8.884 -5.497 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.590 -8.458 -4.738 1.00 0.00 H new ATOM 402 N LEU A 30 -7.376 -3.824 -6.452 1.00 0.00 N ATOM 403 CA LEU A 30 -8.752 -3.716 -6.912 1.00 0.00 C ATOM 404 C LEU A 30 -9.006 -4.752 -8.008 1.00 0.00 C ATOM 405 O LEU A 30 -8.980 -4.430 -9.198 1.00 0.00 O ATOM 406 CB LEU A 30 -9.045 -2.307 -7.455 1.00 0.00 C ATOM 407 CG LEU A 30 -8.976 -1.162 -6.434 1.00 0.00 C ATOM 408 CD1 LEU A 30 -7.538 -0.761 -6.152 1.00 0.00 C ATOM 409 CD2 LEU A 30 -9.776 0.034 -6.928 1.00 0.00 C ATOM 0 H LEU A 30 -6.743 -3.131 -6.852 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.414 -3.901 -6.066 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -8.338 -2.095 -8.257 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -10.040 -2.311 -7.900 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.413 -1.516 -5.500 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.523 0.052 -5.426 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.994 -1.616 -5.751 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.065 -0.430 -7.076 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.718 0.838 -6.195 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.366 0.379 -7.877 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.817 -0.257 -7.066 1.00 0.00 H new ATOM 421 N GLY A 31 -9.231 -5.997 -7.603 1.00 0.00 N ATOM 422 CA GLY A 31 -9.402 -7.078 -8.558 1.00 0.00 C ATOM 423 C GLY A 31 -10.849 -7.291 -8.947 1.00 0.00 C ATOM 424 O GLY A 31 -11.440 -6.466 -9.643 1.00 0.00 O ATOM 0 H GLY A 31 -9.298 -6.279 -6.625 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -8.818 -6.863 -9.453 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -9.005 -8.000 -8.132 1.00 0.00 H new ATOM 428 N ARG A 32 -11.420 -8.400 -8.497 1.00 0.00 N ATOM 429 CA ARG A 32 -12.800 -8.739 -8.824 1.00 0.00 C ATOM 430 C ARG A 32 -13.366 -9.697 -7.783 1.00 0.00 C ATOM 431 O ARG A 32 -12.618 -10.235 -6.967 1.00 0.00 O ATOM 432 CB ARG A 32 -12.901 -9.350 -10.231 1.00 0.00 C ATOM 433 CG ARG A 32 -12.480 -10.817 -10.358 1.00 0.00 C ATOM 434 CD ARG A 32 -11.002 -11.043 -10.068 1.00 0.00 C ATOM 435 NE ARG A 32 -10.766 -11.391 -8.666 1.00 0.00 N ATOM 436 CZ ARG A 32 -9.587 -11.763 -8.170 1.00 0.00 C ATOM 437 NH1 ARG A 32 -8.524 -11.854 -8.963 1.00 0.00 N ATOM 438 NH2 ARG A 32 -9.480 -12.063 -6.882 1.00 0.00 N ATOM 0 H ARG A 32 -10.948 -9.082 -7.903 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.389 -7.822 -8.815 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -13.932 -9.258 -10.572 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.287 -8.756 -10.908 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.075 -11.420 -9.672 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.704 -11.167 -11.366 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.625 -11.840 -10.708 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.442 -10.142 -10.317 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.558 -11.346 -8.025 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.609 -11.638 -9.956 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.624 -12.139 -8.578 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.299 -12.008 -6.276 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.579 -12.348 -6.498 1.00 0.00 H new ATOM 452 N GLY A 33 -14.671 -9.913 -7.809 1.00 0.00 N ATOM 453 CA GLY A 33 -15.290 -10.778 -6.828 1.00 0.00 C ATOM 454 C GLY A 33 -15.656 -10.018 -5.578 1.00 0.00 C ATOM 455 O GLY A 33 -16.067 -8.860 -5.643 1.00 0.00 O ATOM 0 H GLY A 33 -15.312 -9.506 -8.490 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.184 -11.233 -7.254 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -14.609 -11.590 -6.575 1.00 0.00 H new ATOM 459 N ASP A 34 -15.488 -10.656 -4.434 1.00 0.00 N ATOM 460 CA ASP A 34 -15.540 -9.950 -3.163 1.00 0.00 C ATOM 461 C ASP A 34 -14.137 -9.453 -2.882 1.00 0.00 C ATOM 462 O ASP A 34 -13.861 -8.769 -1.900 1.00 0.00 O ATOM 463 CB ASP A 34 -16.034 -10.861 -2.036 1.00 0.00 C ATOM 464 CG ASP A 34 -17.505 -11.196 -2.163 1.00 0.00 C ATOM 465 OD1 ASP A 34 -18.343 -10.423 -1.656 1.00 0.00 O ATOM 466 OD2 ASP A 34 -17.837 -12.236 -2.775 1.00 0.00 O ATOM 0 H ASP A 34 -15.315 -11.658 -4.357 1.00 0.00 H new ATOM 0 HA ASP A 34 -16.245 -9.120 -3.216 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -15.453 -11.783 -2.038 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.857 -10.375 -1.077 1.00 0.00 H new ATOM 471 N SER A 35 -13.266 -9.817 -3.809 1.00 0.00 N ATOM 472 CA SER A 35 -11.886 -9.390 -3.839 1.00 0.00 C ATOM 473 C SER A 35 -11.730 -8.222 -4.804 1.00 0.00 C ATOM 474 O SER A 35 -10.661 -7.992 -5.371 1.00 0.00 O ATOM 475 CB SER A 35 -11.036 -10.558 -4.303 1.00 0.00 C ATOM 476 OG SER A 35 -10.947 -11.561 -3.307 1.00 0.00 O ATOM 0 H SER A 35 -13.512 -10.436 -4.582 1.00 0.00 H new ATOM 0 HA SER A 35 -11.570 -9.068 -2.847 1.00 0.00 H new ATOM 0 HB2 SER A 35 -11.463 -10.982 -5.212 1.00 0.00 H new ATOM 0 HB3 SER A 35 -10.036 -10.205 -4.556 1.00 0.00 H new ATOM 0 HG SER A 35 -10.591 -11.171 -2.481 1.00 0.00 H new ATOM 482 N LYS A 36 -12.828 -7.506 -4.994 1.00 0.00 N ATOM 483 CA LYS A 36 -12.882 -6.364 -5.901 1.00 0.00 C ATOM 484 C LYS A 36 -11.862 -5.299 -5.502 1.00 0.00 C ATOM 485 O LYS A 36 -11.431 -4.499 -6.323 1.00 0.00 O ATOM 486 CB LYS A 36 -14.294 -5.774 -5.870 1.00 0.00 C ATOM 487 CG LYS A 36 -14.775 -5.494 -4.456 1.00 0.00 C ATOM 488 CD LYS A 36 -16.090 -4.737 -4.425 1.00 0.00 C ATOM 489 CE LYS A 36 -16.158 -3.767 -3.247 1.00 0.00 C ATOM 490 NZ LYS A 36 -15.725 -4.389 -1.964 1.00 0.00 N ATOM 0 H LYS A 36 -13.712 -7.700 -4.523 1.00 0.00 H new ATOM 0 HA LYS A 36 -12.639 -6.699 -6.909 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -14.311 -4.849 -6.446 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -14.984 -6.464 -6.355 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -14.891 -6.437 -3.922 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -14.016 -4.919 -3.926 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -16.214 -4.186 -5.357 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -16.916 -5.445 -4.361 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -15.529 -2.902 -3.457 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -17.179 -3.401 -3.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -15.839 -3.704 -1.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -16.308 -5.229 -1.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -14.726 -4.669 -2.034 1.00 0.00 H new ATOM 504 N ASN A 37 -11.536 -5.275 -4.225 1.00 0.00 N ATOM 505 CA ASN A 37 -10.559 -4.362 -3.661 1.00 0.00 C ATOM 506 C ASN A 37 -9.960 -5.003 -2.414 1.00 0.00 C ATOM 507 O ASN A 37 -10.388 -4.742 -1.291 1.00 0.00 O ATOM 508 CB ASN A 37 -11.238 -3.035 -3.329 1.00 0.00 C ATOM 509 CG ASN A 37 -12.427 -3.205 -2.399 1.00 0.00 C ATOM 510 OD1 ASN A 37 -13.074 -4.250 -2.363 1.00 0.00 O ATOM 511 ND2 ASN A 37 -12.736 -2.182 -1.648 1.00 0.00 N ATOM 0 H ASN A 37 -11.951 -5.902 -3.536 1.00 0.00 H new ATOM 0 HA ASN A 37 -9.759 -4.163 -4.374 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -10.513 -2.365 -2.867 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -11.568 -2.559 -4.252 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -13.531 -2.238 -1.012 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -12.182 -1.327 -1.698 1.00 0.00 H new ATOM 518 N GLN A 38 -8.988 -5.866 -2.600 1.00 0.00 N ATOM 519 CA GLN A 38 -8.526 -6.673 -1.494 1.00 0.00 C ATOM 520 C GLN A 38 -7.329 -6.049 -0.800 1.00 0.00 C ATOM 521 O GLN A 38 -6.400 -5.563 -1.443 1.00 0.00 O ATOM 522 CB GLN A 38 -8.174 -8.079 -1.957 1.00 0.00 C ATOM 523 CG GLN A 38 -8.077 -9.075 -0.818 1.00 0.00 C ATOM 524 CD GLN A 38 -9.438 -9.545 -0.342 1.00 0.00 C ATOM 525 OE1 GLN A 38 -9.971 -10.535 -0.840 1.00 0.00 O ATOM 526 NE2 GLN A 38 -10.010 -8.840 0.619 1.00 0.00 N ATOM 0 H GLN A 38 -8.510 -6.026 -3.487 1.00 0.00 H new ATOM 0 HA GLN A 38 -9.345 -6.726 -0.777 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -8.928 -8.420 -2.667 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -7.223 -8.052 -2.490 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -7.491 -9.936 -1.141 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.542 -8.619 0.015 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -9.534 -8.025 1.006 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -10.927 -9.111 0.974 1.00 0.00 H new ATOM 535 N CYS A 39 -7.379 -6.064 0.520 1.00 0.00 N ATOM 536 CA CYS A 39 -6.266 -5.640 1.345 1.00 0.00 C ATOM 537 C CYS A 39 -5.353 -6.821 1.639 1.00 0.00 C ATOM 538 O CYS A 39 -5.544 -7.534 2.624 1.00 0.00 O ATOM 539 CB CYS A 39 -6.768 -5.039 2.660 1.00 0.00 C ATOM 540 SG CYS A 39 -7.446 -3.369 2.512 1.00 0.00 S ATOM 0 H CYS A 39 -8.195 -6.371 1.049 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.707 -4.878 0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.535 -5.693 3.074 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.945 -5.021 3.374 1.00 0.00 H new ATOM 0 HG CYS A 39 -7.924 -3.199 1.315 1.00 0.00 H new ATOM 546 N VAL A 40 -4.370 -7.043 0.782 1.00 0.00 N ATOM 547 CA VAL A 40 -3.436 -8.131 0.990 1.00 0.00 C ATOM 548 C VAL A 40 -2.267 -7.650 1.840 1.00 0.00 C ATOM 549 O VAL A 40 -1.955 -6.457 1.865 1.00 0.00 O ATOM 550 CB VAL A 40 -2.926 -8.699 -0.354 1.00 0.00 C ATOM 551 CG1 VAL A 40 -1.811 -7.848 -0.941 1.00 0.00 C ATOM 552 CG2 VAL A 40 -2.484 -10.147 -0.200 1.00 0.00 C ATOM 0 H VAL A 40 -4.201 -6.488 -0.057 1.00 0.00 H new ATOM 0 HA VAL A 40 -3.956 -8.934 1.513 1.00 0.00 H new ATOM 0 HB VAL A 40 -3.759 -8.670 -1.056 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.481 -8.282 -1.885 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.178 -6.837 -1.115 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.973 -7.815 -0.244 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.130 -10.523 -1.160 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.679 -10.206 0.533 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.326 -10.751 0.138 1.00 0.00 H new ATOM 562 N THR A 41 -1.644 -8.560 2.560 1.00 0.00 N ATOM 563 CA THR A 41 -0.513 -8.206 3.394 1.00 0.00 C ATOM 564 C THR A 41 0.788 -8.327 2.611 1.00 0.00 C ATOM 565 O THR A 41 1.137 -9.399 2.117 1.00 0.00 O ATOM 566 CB THR A 41 -0.456 -9.079 4.657 1.00 0.00 C ATOM 567 OG1 THR A 41 -0.705 -10.452 4.313 1.00 0.00 O ATOM 568 CG2 THR A 41 -1.480 -8.605 5.680 1.00 0.00 C ATOM 0 H THR A 41 -1.900 -9.547 2.585 1.00 0.00 H new ATOM 0 HA THR A 41 -0.642 -7.169 3.705 1.00 0.00 H new ATOM 0 HB THR A 41 0.538 -8.993 5.096 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.216 -10.678 3.494 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.426 -9.235 6.568 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.269 -7.572 5.954 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.480 -8.669 5.251 1.00 0.00 H new ATOM 576 N GLY A 42 1.488 -7.211 2.498 1.00 0.00 N ATOM 577 CA GLY A 42 2.708 -7.160 1.726 1.00 0.00 C ATOM 578 C GLY A 42 3.325 -5.784 1.780 1.00 0.00 C ATOM 579 O GLY A 42 3.457 -5.201 2.854 1.00 0.00 O ATOM 0 H GLY A 42 1.227 -6.327 2.935 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.416 -7.895 2.109 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.499 -7.428 0.690 1.00 0.00 H new ATOM 583 N GLU A 43 3.680 -5.247 0.630 1.00 0.00 N ATOM 584 CA GLU A 43 4.241 -3.910 0.564 1.00 0.00 C ATOM 585 C GLU A 43 3.665 -3.161 -0.619 1.00 0.00 C ATOM 586 O GLU A 43 3.931 -3.494 -1.773 1.00 0.00 O ATOM 587 CB GLU A 43 5.770 -3.962 0.488 1.00 0.00 C ATOM 588 CG GLU A 43 6.406 -4.486 1.763 1.00 0.00 C ATOM 589 CD GLU A 43 7.914 -4.557 1.688 1.00 0.00 C ATOM 590 OE1 GLU A 43 8.573 -3.529 1.955 1.00 0.00 O ATOM 591 OE2 GLU A 43 8.446 -5.646 1.379 1.00 0.00 O ATOM 0 H GLU A 43 3.591 -5.715 -0.272 1.00 0.00 H new ATOM 0 HA GLU A 43 3.973 -3.376 1.475 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.066 -4.596 -0.347 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.153 -2.963 0.281 1.00 0.00 H new ATOM 0 HG2 GLU A 43 6.120 -3.843 2.595 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.012 -5.479 1.977 1.00 0.00 H new ATOM 598 N GLY A 44 2.854 -2.163 -0.322 1.00 0.00 N ATOM 599 CA GLY A 44 2.200 -1.408 -1.360 1.00 0.00 C ATOM 600 C GLY A 44 2.908 -0.106 -1.652 1.00 0.00 C ATOM 601 O GLY A 44 4.133 -0.021 -1.587 1.00 0.00 O ATOM 0 H GLY A 44 2.636 -1.861 0.628 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.156 -2.007 -2.269 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.172 -1.202 -1.064 1.00 0.00 H new ATOM 605 N THR A 45 2.129 0.906 -1.975 1.00 0.00 N ATOM 606 CA THR A 45 2.650 2.232 -2.227 1.00 0.00 C ATOM 607 C THR A 45 1.643 3.282 -1.790 1.00 0.00 C ATOM 608 O THR A 45 0.440 3.125 -2.014 1.00 0.00 O ATOM 609 CB THR A 45 2.973 2.440 -3.719 1.00 0.00 C ATOM 610 OG1 THR A 45 2.727 1.235 -4.458 1.00 0.00 O ATOM 611 CG2 THR A 45 4.418 2.879 -3.904 1.00 0.00 C ATOM 0 H THR A 45 1.116 0.831 -2.070 1.00 0.00 H new ATOM 0 HA THR A 45 3.571 2.334 -1.653 1.00 0.00 H new ATOM 0 HB THR A 45 2.321 3.227 -4.099 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.935 1.383 -5.404 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.623 3.020 -4.965 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.584 3.818 -3.375 1.00 0.00 H new ATOM 0 HG23 THR A 45 5.084 2.115 -3.504 1.00 0.00 H new ATOM 619 N PRO A 46 2.113 4.336 -1.111 1.00 0.00 N ATOM 620 CA PRO A 46 1.283 5.491 -0.786 1.00 0.00 C ATOM 621 C PRO A 46 0.569 6.016 -2.023 1.00 0.00 C ATOM 622 O PRO A 46 1.167 6.135 -3.095 1.00 0.00 O ATOM 623 CB PRO A 46 2.286 6.516 -0.259 1.00 0.00 C ATOM 624 CG PRO A 46 3.400 5.695 0.290 1.00 0.00 C ATOM 625 CD PRO A 46 3.485 4.475 -0.585 1.00 0.00 C ATOM 0 HA PRO A 46 0.497 5.258 -0.068 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.633 7.177 -1.053 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.842 7.148 0.510 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.338 6.251 0.277 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.207 5.419 1.327 1.00 0.00 H new ATOM 0 HD2 PRO A 46 4.212 4.605 -1.387 1.00 0.00 H new ATOM 0 HD3 PRO A 46 3.790 3.595 -0.019 1.00 0.00 H new ATOM 633 N LYS A 47 -0.702 6.324 -1.875 1.00 0.00 N ATOM 634 CA LYS A 47 -1.514 6.756 -2.978 1.00 0.00 C ATOM 635 C LYS A 47 -1.373 8.262 -3.152 1.00 0.00 C ATOM 636 O LYS A 47 -1.649 9.018 -2.220 1.00 0.00 O ATOM 637 CB LYS A 47 -2.960 6.405 -2.668 1.00 0.00 C ATOM 638 CG LYS A 47 -3.890 6.684 -3.812 1.00 0.00 C ATOM 639 CD LYS A 47 -5.311 6.886 -3.335 1.00 0.00 C ATOM 640 CE LYS A 47 -6.142 7.538 -4.415 1.00 0.00 C ATOM 641 NZ LYS A 47 -5.886 8.999 -4.524 1.00 0.00 N ATOM 0 H LYS A 47 -1.196 6.280 -0.984 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.199 6.265 -3.899 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.023 5.349 -2.405 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.286 6.971 -1.795 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.555 7.573 -4.346 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.857 5.855 -4.519 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.749 5.926 -3.060 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.316 7.507 -2.439 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.927 7.062 -5.372 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.199 7.372 -4.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.197 9.337 -5.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.413 9.500 -3.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.869 9.183 -4.410 1.00 0.00 H new ATOM 655 N PRO A 48 -0.914 8.709 -4.339 1.00 0.00 N ATOM 656 CA PRO A 48 -0.707 10.129 -4.631 1.00 0.00 C ATOM 657 C PRO A 48 -1.903 10.980 -4.251 1.00 0.00 C ATOM 658 O PRO A 48 -3.057 10.638 -4.535 1.00 0.00 O ATOM 659 CB PRO A 48 -0.478 10.159 -6.138 1.00 0.00 C ATOM 660 CG PRO A 48 0.095 8.821 -6.449 1.00 0.00 C ATOM 661 CD PRO A 48 -0.548 7.858 -5.485 1.00 0.00 C ATOM 0 HA PRO A 48 0.123 10.543 -4.058 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -1.409 10.328 -6.679 1.00 0.00 H new ATOM 0 HB3 PRO A 48 0.205 10.960 -6.421 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -0.114 8.538 -7.481 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.179 8.824 -6.332 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -1.423 7.376 -5.922 1.00 0.00 H new ATOM 0 HD3 PRO A 48 0.140 7.065 -5.192 1.00 0.00 H new ATOM 669 N GLN A 49 -1.607 12.093 -3.621 1.00 0.00 N ATOM 670 CA GLN A 49 -2.619 12.933 -3.017 1.00 0.00 C ATOM 671 C GLN A 49 -2.406 14.394 -3.373 1.00 0.00 C ATOM 672 O GLN A 49 -3.366 15.148 -3.522 1.00 0.00 O ATOM 673 CB GLN A 49 -2.610 12.733 -1.503 1.00 0.00 C ATOM 674 CG GLN A 49 -1.216 12.547 -0.932 1.00 0.00 C ATOM 675 CD GLN A 49 -1.222 12.241 0.553 1.00 0.00 C ATOM 676 OE1 GLN A 49 -0.301 12.606 1.281 1.00 0.00 O ATOM 677 NE2 GLN A 49 -2.260 11.564 1.019 1.00 0.00 N ATOM 0 H GLN A 49 -0.655 12.444 -3.512 1.00 0.00 H new ATOM 0 HA GLN A 49 -3.594 12.644 -3.409 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.079 13.594 -1.027 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -3.216 11.862 -1.255 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -0.717 11.736 -1.463 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -0.633 13.451 -1.109 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.007 11.277 0.387 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.313 11.330 2.010 1.00 0.00 H new ATOM 686 N SER A 50 -1.151 14.799 -3.509 1.00 0.00 N ATOM 687 CA SER A 50 -0.856 16.160 -3.929 1.00 0.00 C ATOM 688 C SER A 50 -0.785 16.258 -5.454 1.00 0.00 C ATOM 689 O SER A 50 -1.621 16.912 -6.086 1.00 0.00 O ATOM 690 CB SER A 50 0.449 16.640 -3.293 1.00 0.00 C ATOM 691 OG SER A 50 0.340 16.665 -1.877 1.00 0.00 O ATOM 0 H SER A 50 -0.333 14.215 -3.338 1.00 0.00 H new ATOM 0 HA SER A 50 -1.665 16.807 -3.590 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.266 15.982 -3.588 1.00 0.00 H new ATOM 0 HB3 SER A 50 0.693 17.636 -3.661 1.00 0.00 H new ATOM 0 HG SER A 50 1.186 16.973 -1.489 1.00 0.00 H new ATOM 697 N HIS A 51 0.178 15.581 -6.055 1.00 0.00 N ATOM 698 CA HIS A 51 0.366 15.648 -7.497 1.00 0.00 C ATOM 699 C HIS A 51 -0.584 14.704 -8.191 1.00 0.00 C ATOM 700 O HIS A 51 -0.257 13.550 -8.461 1.00 0.00 O ATOM 701 CB HIS A 51 1.797 15.302 -7.879 1.00 0.00 C ATOM 702 CG HIS A 51 2.801 16.205 -7.240 1.00 0.00 C ATOM 703 ND1 HIS A 51 3.597 15.825 -6.190 1.00 0.00 N ATOM 704 CD2 HIS A 51 3.100 17.496 -7.490 1.00 0.00 C ATOM 705 CE1 HIS A 51 4.339 16.846 -5.815 1.00 0.00 C ATOM 706 NE2 HIS A 51 4.057 17.882 -6.587 1.00 0.00 N ATOM 0 H HIS A 51 0.842 14.979 -5.569 1.00 0.00 H new ATOM 0 HA HIS A 51 0.159 16.670 -7.814 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.006 14.272 -7.591 1.00 0.00 H new ATOM 0 HB3 HIS A 51 1.903 15.358 -8.962 1.00 0.00 H new ATOM 0 HD2 HIS A 51 2.665 18.114 -8.261 1.00 0.00 H new ATOM 0 HE1 HIS A 51 5.059 16.839 -5.010 1.00 0.00 H new ATOM 0 HE2 HIS A 51 4.479 18.808 -6.522 1.00 0.00 H new TER 715 HIS A 51