USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 252 hydrogens (2 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 1 ASP N :NH3+ 137:sc= 1.07 (180deg=0.838) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0.881 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0504 K(o=-0.05,f=-1.4!) USER MOD Single : A 18 LYS NZ :NH3+ 179:sc= 1.14 (180deg=1.14) USER MOD Single : A 27 ASN : amide:sc= -0.781 K(o=-0.78,f=-1.6!) USER MOD Single : A 29 LYS NZ :NH3+ -164:sc= 1.21 (180deg=1.15) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.398 23.618 3.538 1.00 0.00 N ATOM 2 CA ASP A 1 -5.921 24.257 2.322 1.00 0.00 C ATOM 3 C ASP A 1 -5.385 23.626 1.080 1.00 0.00 C ATOM 4 O ASP A 1 -4.503 22.820 1.224 1.00 0.00 O ATOM 5 CB ASP A 1 -5.543 25.738 2.276 1.00 0.00 C ATOM 6 CG ASP A 1 -4.038 25.867 1.985 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.224 25.165 2.627 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.691 26.588 1.025 1.00 0.00 O ATOM 0 H1 ASP A 1 -5.143 24.349 4.232 1.00 0.00 H new ATOM 0 H2 ASP A 1 -6.126 22.995 3.943 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.555 23.057 3.300 1.00 0.00 H new ATOM 0 HA ASP A 1 -7.003 24.132 2.361 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.120 26.249 1.505 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -5.784 26.217 3.225 1.00 0.00 H new ATOM 15 N VAL A 2 -5.843 23.960 -0.128 1.00 0.00 N ATOM 16 CA VAL A 2 -5.410 23.238 -1.330 1.00 0.00 C ATOM 17 C VAL A 2 -3.881 23.150 -1.433 1.00 0.00 C ATOM 18 O VAL A 2 -3.366 22.181 -1.983 1.00 0.00 O ATOM 19 CB VAL A 2 -6.099 23.781 -2.597 1.00 0.00 C ATOM 20 CG1 VAL A 2 -5.822 22.910 -3.833 1.00 0.00 C ATOM 21 CG2 VAL A 2 -7.618 23.821 -2.389 1.00 0.00 C ATOM 0 H VAL A 2 -6.506 24.716 -0.301 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.744 22.204 -1.238 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.693 24.778 -2.769 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.330 23.335 -4.699 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.749 22.877 -4.022 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.191 21.900 -3.656 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.098 24.206 -3.289 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.984 22.815 -2.184 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.853 24.471 -1.546 1.00 0.00 H new ATOM 31 N ALA A 3 -3.134 24.107 -0.875 1.00 0.00 N ATOM 32 CA ALA A 3 -1.690 24.018 -0.808 1.00 0.00 C ATOM 33 C ALA A 3 -1.270 22.849 0.089 1.00 0.00 C ATOM 34 O ALA A 3 -0.580 21.939 -0.378 1.00 0.00 O ATOM 35 CB ALA A 3 -1.080 25.343 -0.368 1.00 0.00 C ATOM 0 H ALA A 3 -3.519 24.956 -0.462 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.301 23.815 -1.806 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.005 25.248 -0.326 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.349 26.122 -1.081 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.459 25.608 0.619 1.00 0.00 H new ATOM 41 N SER A 4 -1.676 22.861 1.358 1.00 0.00 N ATOM 42 CA SER A 4 -1.375 21.765 2.276 1.00 0.00 C ATOM 43 C SER A 4 -2.022 20.482 1.784 1.00 0.00 C ATOM 44 O SER A 4 -1.358 19.466 1.687 1.00 0.00 O ATOM 45 CB SER A 4 -1.787 22.065 3.727 1.00 0.00 C ATOM 46 OG SER A 4 -3.183 22.045 3.990 1.00 0.00 O ATOM 0 H SER A 4 -2.216 23.620 1.774 1.00 0.00 H new ATOM 0 HA SER A 4 -0.292 21.644 2.287 1.00 0.00 H new ATOM 0 HB2 SER A 4 -1.303 21.339 4.380 1.00 0.00 H new ATOM 0 HB3 SER A 4 -1.399 23.047 3.999 1.00 0.00 H new ATOM 0 HG SER A 4 -3.341 22.245 4.936 1.00 0.00 H new ATOM 52 N ASP A 5 -3.316 20.516 1.482 1.00 0.00 N ATOM 53 CA ASP A 5 -4.141 19.400 1.078 1.00 0.00 C ATOM 54 C ASP A 5 -3.587 18.700 -0.160 1.00 0.00 C ATOM 55 O ASP A 5 -3.744 17.487 -0.270 1.00 0.00 O ATOM 56 CB ASP A 5 -5.581 19.883 0.852 1.00 0.00 C ATOM 57 CG ASP A 5 -6.255 20.513 2.080 1.00 0.00 C ATOM 58 OD1 ASP A 5 -5.627 20.643 3.160 1.00 0.00 O ATOM 59 OD2 ASP A 5 -7.431 20.920 1.973 1.00 0.00 O ATOM 0 H ASP A 5 -3.845 21.387 1.518 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.136 18.660 1.878 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.581 20.613 0.042 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.184 19.038 0.519 1.00 0.00 H new ATOM 64 N ALA A 6 -2.956 19.410 -1.103 1.00 0.00 N ATOM 65 CA ALA A 6 -2.293 18.782 -2.245 1.00 0.00 C ATOM 66 C ALA A 6 -1.009 18.069 -1.813 1.00 0.00 C ATOM 67 O ALA A 6 -0.708 16.977 -2.302 1.00 0.00 O ATOM 68 CB ALA A 6 -1.964 19.826 -3.310 1.00 0.00 C ATOM 0 H ALA A 6 -2.892 20.428 -1.094 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.978 18.044 -2.662 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.471 19.343 -4.153 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.884 20.300 -3.651 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.302 20.581 -2.887 1.00 0.00 H new ATOM 74 N LYS A 7 -0.238 18.667 -0.902 1.00 0.00 N ATOM 75 CA LYS A 7 0.974 18.060 -0.357 1.00 0.00 C ATOM 76 C LYS A 7 0.583 16.807 0.418 1.00 0.00 C ATOM 77 O LYS A 7 1.106 15.729 0.160 1.00 0.00 O ATOM 78 CB LYS A 7 1.707 19.099 0.504 1.00 0.00 C ATOM 79 CG LYS A 7 3.199 18.860 0.810 1.00 0.00 C ATOM 80 CD LYS A 7 4.070 18.250 -0.302 1.00 0.00 C ATOM 81 CE LYS A 7 4.125 16.726 -0.137 1.00 0.00 C ATOM 82 NZ LYS A 7 4.771 16.037 -1.268 1.00 0.00 N ATOM 0 H LYS A 7 -0.440 19.591 -0.521 1.00 0.00 H new ATOM 0 HA LYS A 7 1.663 17.754 -1.145 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.618 20.066 0.009 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.179 19.178 1.454 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.640 19.815 1.095 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.262 18.208 1.681 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.661 18.505 -1.279 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.076 18.667 -0.259 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.664 16.487 0.780 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.111 16.344 -0.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.775 15.012 -1.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.245 16.237 -2.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.749 16.375 -1.367 1.00 0.00 H new ATOM 96 N ALA A 8 -0.393 16.939 1.304 1.00 0.00 N ATOM 97 CA ALA A 8 -1.009 15.869 2.063 1.00 0.00 C ATOM 98 C ALA A 8 -1.527 14.782 1.116 1.00 0.00 C ATOM 99 O ALA A 8 -1.312 13.606 1.389 1.00 0.00 O ATOM 100 CB ALA A 8 -2.133 16.447 2.929 1.00 0.00 C ATOM 0 H ALA A 8 -0.797 17.850 1.522 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.272 15.407 2.720 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.600 15.646 3.502 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.721 17.189 3.612 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.880 16.918 2.289 1.00 0.00 H new ATOM 106 N ALA A 9 -2.177 15.133 0.000 1.00 0.00 N ATOM 107 CA ALA A 9 -2.640 14.186 -0.996 1.00 0.00 C ATOM 108 C ALA A 9 -1.479 13.408 -1.627 1.00 0.00 C ATOM 109 O ALA A 9 -1.612 12.214 -1.900 1.00 0.00 O ATOM 110 CB ALA A 9 -3.476 14.888 -2.073 1.00 0.00 C ATOM 0 H ALA A 9 -2.395 16.102 -0.231 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.276 13.463 -0.485 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.811 14.156 -2.808 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.342 15.361 -1.610 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.869 15.647 -2.567 1.00 0.00 H new ATOM 116 N ALA A 10 -0.340 14.058 -1.888 1.00 0.00 N ATOM 117 CA ALA A 10 0.848 13.365 -2.370 1.00 0.00 C ATOM 118 C ALA A 10 1.386 12.446 -1.276 1.00 0.00 C ATOM 119 O ALA A 10 1.673 11.287 -1.558 1.00 0.00 O ATOM 120 CB ALA A 10 1.929 14.354 -2.814 1.00 0.00 C ATOM 0 H ALA A 10 -0.221 15.064 -1.772 1.00 0.00 H new ATOM 0 HA ALA A 10 0.569 12.769 -3.239 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.801 13.805 -3.168 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.542 14.978 -3.619 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.214 14.984 -1.971 1.00 0.00 H new ATOM 126 N GLU A 11 1.506 12.935 -0.041 1.00 0.00 N ATOM 127 CA GLU A 11 1.965 12.192 1.121 1.00 0.00 C ATOM 128 C GLU A 11 1.071 10.975 1.389 1.00 0.00 C ATOM 129 O GLU A 11 1.566 9.937 1.834 1.00 0.00 O ATOM 130 CB GLU A 11 2.026 13.138 2.332 1.00 0.00 C ATOM 131 CG GLU A 11 3.288 14.011 2.295 1.00 0.00 C ATOM 132 CD GLU A 11 3.370 14.969 3.485 1.00 0.00 C ATOM 133 OE1 GLU A 11 3.681 14.515 4.612 1.00 0.00 O ATOM 134 OE2 GLU A 11 3.203 16.196 3.302 1.00 0.00 O ATOM 0 H GLU A 11 1.274 13.903 0.181 1.00 0.00 H new ATOM 0 HA GLU A 11 2.966 11.804 0.931 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.141 13.774 2.344 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.012 12.555 3.253 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.170 13.370 2.287 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.302 14.585 1.368 1.00 0.00 H new ATOM 141 N LEU A 12 -0.229 11.077 1.101 1.00 0.00 N ATOM 142 CA LEU A 12 -1.210 10.012 1.165 1.00 0.00 C ATOM 143 C LEU A 12 -0.858 8.958 0.132 1.00 0.00 C ATOM 144 O LEU A 12 -0.618 7.812 0.486 1.00 0.00 O ATOM 145 CB LEU A 12 -2.631 10.579 1.001 1.00 0.00 C ATOM 146 CG LEU A 12 -3.758 9.528 1.096 1.00 0.00 C ATOM 147 CD1 LEU A 12 -5.005 10.150 1.739 1.00 0.00 C ATOM 148 CD2 LEU A 12 -4.153 8.985 -0.283 1.00 0.00 C ATOM 0 H LEU A 12 -0.640 11.961 0.800 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.193 9.531 2.143 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.795 11.339 1.765 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.699 11.079 0.035 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.377 8.707 1.703 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.794 9.401 1.802 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.760 10.503 2.741 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.348 10.988 1.132 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.949 8.249 -0.170 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.504 9.805 -0.910 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.288 8.515 -0.751 1.00 0.00 H new ATOM 160 N VAL A 13 -0.783 9.341 -1.141 1.00 0.00 N ATOM 161 CA VAL A 13 -0.451 8.456 -2.248 1.00 0.00 C ATOM 162 C VAL A 13 0.943 7.832 -2.083 1.00 0.00 C ATOM 163 O VAL A 13 1.154 6.700 -2.518 1.00 0.00 O ATOM 164 CB VAL A 13 -0.640 9.235 -3.550 1.00 0.00 C ATOM 165 CG1 VAL A 13 -0.102 8.540 -4.801 1.00 0.00 C ATOM 166 CG2 VAL A 13 -2.133 9.509 -3.772 1.00 0.00 C ATOM 0 H VAL A 13 -0.957 10.302 -1.436 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.122 7.597 -2.268 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.061 10.149 -3.420 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.282 9.169 -5.673 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.969 8.371 -4.691 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.609 7.584 -4.933 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.267 10.064 -4.700 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.671 8.563 -3.834 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.523 10.094 -2.939 1.00 0.00 H new ATOM 176 N ALA A 14 1.881 8.533 -1.444 1.00 0.00 N ATOM 177 CA ALA A 14 3.220 8.070 -1.133 1.00 0.00 C ATOM 178 C ALA A 14 3.200 7.035 -0.007 1.00 0.00 C ATOM 179 O ALA A 14 3.803 5.969 -0.142 1.00 0.00 O ATOM 180 CB ALA A 14 4.101 9.260 -0.748 1.00 0.00 C ATOM 0 H ALA A 14 1.712 9.484 -1.117 1.00 0.00 H new ATOM 0 HA ALA A 14 3.633 7.588 -2.019 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.106 8.908 -0.515 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.146 9.963 -1.580 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.679 9.757 0.125 1.00 0.00 H new ATOM 186 N ALA A 15 2.505 7.317 1.097 1.00 0.00 N ATOM 187 CA ALA A 15 2.328 6.367 2.182 1.00 0.00 C ATOM 188 C ALA A 15 1.569 5.136 1.676 1.00 0.00 C ATOM 189 O ALA A 15 1.849 4.006 2.075 1.00 0.00 O ATOM 190 CB ALA A 15 1.589 7.042 3.340 1.00 0.00 C ATOM 0 H ALA A 15 2.050 8.216 1.258 1.00 0.00 H new ATOM 0 HA ALA A 15 3.301 6.036 2.546 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.457 6.328 4.153 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.170 7.893 3.695 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.613 7.386 2.998 1.00 0.00 H new ATOM 196 N ASN A 16 0.617 5.350 0.769 1.00 0.00 N ATOM 197 CA ASN A 16 -0.136 4.314 0.083 1.00 0.00 C ATOM 198 C ASN A 16 0.763 3.530 -0.862 1.00 0.00 C ATOM 199 O ASN A 16 0.594 2.326 -0.955 1.00 0.00 O ATOM 200 CB ASN A 16 -1.336 4.920 -0.666 1.00 0.00 C ATOM 201 CG ASN A 16 -2.521 5.186 0.257 1.00 0.00 C ATOM 202 OD1 ASN A 16 -2.502 4.881 1.447 1.00 0.00 O ATOM 203 ND2 ASN A 16 -3.613 5.723 -0.256 1.00 0.00 N ATOM 0 H ASN A 16 0.342 6.290 0.484 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.522 3.620 0.829 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.032 5.853 -1.141 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.644 4.243 -1.463 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.430 5.881 0.335 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.640 5.980 -1.243 1.00 0.00 H new ATOM 210 N ALA A 17 1.742 4.151 -1.525 1.00 0.00 N ATOM 211 CA ALA A 17 2.706 3.442 -2.362 1.00 0.00 C ATOM 212 C ALA A 17 3.515 2.445 -1.528 1.00 0.00 C ATOM 213 O ALA A 17 3.795 1.334 -1.987 1.00 0.00 O ATOM 214 CB ALA A 17 3.646 4.432 -3.061 1.00 0.00 C ATOM 0 H ALA A 17 1.886 5.160 -1.495 1.00 0.00 H new ATOM 0 HA ALA A 17 2.153 2.891 -3.123 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.357 3.884 -3.680 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.063 5.106 -3.688 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.187 5.010 -2.312 1.00 0.00 H new ATOM 220 N LYS A 18 3.897 2.828 -0.306 1.00 0.00 N ATOM 221 CA LYS A 18 4.571 1.928 0.620 1.00 0.00 C ATOM 222 C LYS A 18 3.624 0.809 1.020 1.00 0.00 C ATOM 223 O LYS A 18 3.927 -0.364 0.820 1.00 0.00 O ATOM 224 CB LYS A 18 5.058 2.708 1.845 1.00 0.00 C ATOM 225 CG LYS A 18 5.960 1.885 2.775 1.00 0.00 C ATOM 226 CD LYS A 18 7.210 1.309 2.094 1.00 0.00 C ATOM 227 CE LYS A 18 8.175 0.707 3.119 1.00 0.00 C ATOM 228 NZ LYS A 18 7.641 -0.512 3.761 1.00 0.00 N ATOM 0 H LYS A 18 3.746 3.767 0.063 1.00 0.00 H new ATOM 0 HA LYS A 18 5.441 1.485 0.136 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.603 3.591 1.511 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.194 3.061 2.408 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.272 2.513 3.609 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.378 1.064 3.194 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.915 0.544 1.376 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.716 2.095 1.533 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.118 0.470 2.627 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.393 1.450 3.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.342 -0.886 4.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.764 -0.281 4.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.441 -1.228 3.034 1.00 0.00 H new ATOM 242 N ALA A 19 2.480 1.189 1.582 1.00 0.00 N ATOM 243 CA ALA A 19 1.458 0.285 2.068 1.00 0.00 C ATOM 244 C ALA A 19 1.009 -0.721 0.998 1.00 0.00 C ATOM 245 O ALA A 19 0.741 -1.880 1.310 1.00 0.00 O ATOM 246 CB ALA A 19 0.280 1.091 2.621 1.00 0.00 C ATOM 0 H ALA A 19 2.237 2.171 1.713 1.00 0.00 H new ATOM 0 HA ALA A 19 1.886 -0.311 2.874 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.488 0.409 2.986 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.624 1.722 3.440 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.136 1.716 1.831 1.00 0.00 H new ATOM 252 N ALA A 20 0.966 -0.310 -0.267 1.00 0.00 N ATOM 253 CA ALA A 20 0.672 -1.156 -1.407 1.00 0.00 C ATOM 254 C ALA A 20 1.714 -2.262 -1.528 1.00 0.00 C ATOM 255 O ALA A 20 1.345 -3.433 -1.593 1.00 0.00 O ATOM 256 CB ALA A 20 0.652 -0.306 -2.678 1.00 0.00 C ATOM 0 H ALA A 20 1.143 0.660 -0.530 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.305 -1.619 -1.268 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.431 -0.940 -3.536 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -0.114 0.464 -2.589 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.625 0.165 -2.816 1.00 0.00 H new ATOM 262 N ALA A 21 3.000 -1.902 -1.543 1.00 0.00 N ATOM 263 CA ALA A 21 4.102 -2.850 -1.642 1.00 0.00 C ATOM 264 C ALA A 21 4.136 -3.799 -0.444 1.00 0.00 C ATOM 265 O ALA A 21 4.449 -4.984 -0.574 1.00 0.00 O ATOM 266 CB ALA A 21 5.421 -2.085 -1.774 1.00 0.00 C ATOM 0 H ALA A 21 3.304 -0.930 -1.486 1.00 0.00 H new ATOM 0 HA ALA A 21 3.954 -3.465 -2.530 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.246 -2.793 -1.848 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.394 -1.464 -2.670 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.564 -1.452 -0.898 1.00 0.00 H new ATOM 272 N GLU A 22 3.817 -3.288 0.738 1.00 0.00 N ATOM 273 CA GLU A 22 3.681 -4.049 1.959 1.00 0.00 C ATOM 274 C GLU A 22 2.566 -5.087 1.801 1.00 0.00 C ATOM 275 O GLU A 22 2.744 -6.248 2.186 1.00 0.00 O ATOM 276 CB GLU A 22 3.398 -3.088 3.116 1.00 0.00 C ATOM 277 CG GLU A 22 4.629 -2.289 3.565 1.00 0.00 C ATOM 278 CD GLU A 22 4.318 -1.251 4.650 1.00 0.00 C ATOM 279 OE1 GLU A 22 3.135 -0.953 4.930 1.00 0.00 O ATOM 280 OE2 GLU A 22 5.290 -0.706 5.226 1.00 0.00 O ATOM 0 H GLU A 22 3.640 -2.292 0.871 1.00 0.00 H new ATOM 0 HA GLU A 22 4.604 -4.587 2.176 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.613 -2.393 2.817 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.015 -3.656 3.964 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.385 -2.980 3.939 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.060 -1.783 2.701 1.00 0.00 H new ATOM 287 N LEU A 23 1.424 -4.691 1.235 1.00 0.00 N ATOM 288 CA LEU A 23 0.288 -5.557 0.982 1.00 0.00 C ATOM 289 C LEU A 23 0.630 -6.607 -0.074 1.00 0.00 C ATOM 290 O LEU A 23 0.326 -7.776 0.119 1.00 0.00 O ATOM 291 CB LEU A 23 -0.961 -4.731 0.642 1.00 0.00 C ATOM 292 CG LEU A 23 -2.255 -5.568 0.755 1.00 0.00 C ATOM 293 CD1 LEU A 23 -3.377 -4.767 1.425 1.00 0.00 C ATOM 294 CD2 LEU A 23 -2.727 -6.036 -0.620 1.00 0.00 C ATOM 0 H LEU A 23 1.267 -3.729 0.934 1.00 0.00 H new ATOM 0 HA LEU A 23 0.050 -6.109 1.891 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.023 -3.874 1.313 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.871 -4.337 -0.370 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.021 -6.437 1.370 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.274 -5.382 1.490 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.065 -4.472 2.427 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.590 -3.876 0.835 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.639 -6.623 -0.511 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.926 -5.170 -1.251 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.953 -6.650 -1.081 1.00 0.00 H new ATOM 306 N VAL A 24 1.306 -6.228 -1.159 1.00 0.00 N ATOM 307 CA VAL A 24 1.804 -7.140 -2.187 1.00 0.00 C ATOM 308 C VAL A 24 2.739 -8.186 -1.564 1.00 0.00 C ATOM 309 O VAL A 24 2.629 -9.362 -1.908 1.00 0.00 O ATOM 310 CB VAL A 24 2.437 -6.344 -3.340 1.00 0.00 C ATOM 311 CG1 VAL A 24 3.200 -7.199 -4.359 1.00 0.00 C ATOM 312 CG2 VAL A 24 1.353 -5.587 -4.120 1.00 0.00 C ATOM 0 H VAL A 24 1.528 -5.251 -1.351 1.00 0.00 H new ATOM 0 HA VAL A 24 0.977 -7.700 -2.624 1.00 0.00 H new ATOM 0 HB VAL A 24 3.149 -5.676 -2.855 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.613 -6.556 -5.137 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.010 -7.727 -3.857 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.520 -7.922 -4.809 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.814 -5.027 -4.934 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.636 -6.298 -4.530 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.838 -4.897 -3.451 1.00 0.00 H new ATOM 322 N ALA A 25 3.616 -7.824 -0.622 1.00 0.00 N ATOM 323 CA ALA A 25 4.439 -8.813 0.061 1.00 0.00 C ATOM 324 C ALA A 25 3.564 -9.818 0.824 1.00 0.00 C ATOM 325 O ALA A 25 3.776 -11.027 0.714 1.00 0.00 O ATOM 326 CB ALA A 25 5.468 -8.137 0.969 1.00 0.00 C ATOM 0 H ALA A 25 3.770 -6.862 -0.321 1.00 0.00 H new ATOM 0 HA ALA A 25 4.996 -9.375 -0.688 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.069 -8.898 1.467 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.116 -7.496 0.371 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.953 -7.535 1.717 1.00 0.00 H new ATOM 332 N ALA A 26 2.552 -9.362 1.568 1.00 0.00 N ATOM 333 CA ALA A 26 1.612 -10.261 2.229 1.00 0.00 C ATOM 334 C ALA A 26 0.834 -11.114 1.218 1.00 0.00 C ATOM 335 O ALA A 26 0.564 -12.287 1.483 1.00 0.00 O ATOM 336 CB ALA A 26 0.662 -9.465 3.127 1.00 0.00 C ATOM 0 H ALA A 26 2.366 -8.372 1.726 1.00 0.00 H new ATOM 0 HA ALA A 26 2.185 -10.949 2.851 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.035 -10.147 3.615 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.238 -8.932 3.884 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.105 -8.748 2.523 1.00 0.00 H new ATOM 342 N ASN A 27 0.505 -10.550 0.057 1.00 0.00 N ATOM 343 CA ASN A 27 -0.169 -11.221 -1.049 1.00 0.00 C ATOM 344 C ASN A 27 0.719 -12.278 -1.697 1.00 0.00 C ATOM 345 O ASN A 27 0.201 -13.219 -2.300 1.00 0.00 O ATOM 346 CB ASN A 27 -0.640 -10.196 -2.093 1.00 0.00 C ATOM 347 CG ASN A 27 -1.942 -9.513 -1.703 1.00 0.00 C ATOM 348 OD1 ASN A 27 -2.552 -9.818 -0.684 1.00 0.00 O ATOM 349 ND2 ASN A 27 -2.419 -8.577 -2.500 1.00 0.00 N ATOM 0 H ASN A 27 0.710 -9.572 -0.145 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.040 -11.733 -0.641 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.134 -9.441 -2.229 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.770 -10.696 -3.053 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.294 -8.108 -2.269 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -1.912 -8.322 -3.348 1.00 0.00 H new ATOM 356 N ALA A 28 2.044 -12.170 -1.574 1.00 0.00 N ATOM 357 CA ALA A 28 2.943 -13.207 -2.050 1.00 0.00 C ATOM 358 C ALA A 28 2.723 -14.464 -1.212 1.00 0.00 C ATOM 359 O ALA A 28 2.591 -15.559 -1.765 1.00 0.00 O ATOM 360 CB ALA A 28 4.399 -12.750 -2.001 1.00 0.00 C ATOM 0 H ALA A 28 2.512 -11.371 -1.147 1.00 0.00 H new ATOM 0 HA ALA A 28 2.724 -13.425 -3.095 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.044 -13.550 -2.364 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.525 -11.869 -2.630 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.669 -12.504 -0.974 1.00 0.00 H new ATOM 366 N LYS A 29 2.629 -14.310 0.115 1.00 0.00 N ATOM 367 CA LYS A 29 2.319 -15.421 0.998 1.00 0.00 C ATOM 368 C LYS A 29 0.921 -15.927 0.669 1.00 0.00 C ATOM 369 O LYS A 29 0.745 -17.114 0.432 1.00 0.00 O ATOM 370 CB LYS A 29 2.411 -15.004 2.465 1.00 0.00 C ATOM 371 CG LYS A 29 2.615 -16.232 3.369 1.00 0.00 C ATOM 372 CD LYS A 29 2.058 -16.000 4.777 1.00 0.00 C ATOM 373 CE LYS A 29 2.680 -16.906 5.842 1.00 0.00 C ATOM 374 NZ LYS A 29 2.549 -18.349 5.549 1.00 0.00 N ATOM 0 H LYS A 29 2.765 -13.420 0.594 1.00 0.00 H new ATOM 0 HA LYS A 29 3.047 -16.218 0.844 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.238 -14.307 2.599 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.501 -14.479 2.756 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.126 -17.098 2.922 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.678 -16.464 3.432 1.00 0.00 H new ATOM 0 HD2 LYS A 29 2.223 -14.959 5.056 1.00 0.00 H new ATOM 0 HD3 LYS A 29 0.980 -16.159 4.762 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.737 -16.660 5.943 1.00 0.00 H new ATOM 0 HE3 LYS A 29 2.211 -16.696 6.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.738 -18.897 6.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 1.584 -18.549 5.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.232 -18.617 4.812 1.00 0.00 H new ATOM 388 N ALA A 30 -0.060 -15.022 0.639 1.00 0.00 N ATOM 389 CA ALA A 30 -1.463 -15.332 0.426 1.00 0.00 C ATOM 390 C ALA A 30 -1.682 -16.187 -0.824 1.00 0.00 C ATOM 391 O ALA A 30 -2.461 -17.134 -0.780 1.00 0.00 O ATOM 392 CB ALA A 30 -2.296 -14.050 0.335 1.00 0.00 C ATOM 0 H ALA A 30 0.112 -14.025 0.767 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.792 -15.913 1.288 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.343 -14.307 0.175 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.198 -13.486 1.263 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.940 -13.443 -0.498 1.00 0.00 H new ATOM 398 N ALA A 31 -0.991 -15.887 -1.926 1.00 0.00 N ATOM 399 CA ALA A 31 -1.078 -16.690 -3.136 1.00 0.00 C ATOM 400 C ALA A 31 -0.540 -18.096 -2.910 1.00 0.00 C ATOM 401 O ALA A 31 -1.200 -19.059 -3.286 1.00 0.00 O ATOM 402 CB ALA A 31 -0.336 -16.001 -4.273 1.00 0.00 C ATOM 0 H ALA A 31 -0.362 -15.087 -2.000 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.129 -16.784 -3.408 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.406 -16.609 -5.175 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.782 -15.024 -4.459 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.712 -15.876 -4.001 1.00 0.00 H new ATOM 408 N ALA A 32 0.636 -18.240 -2.296 1.00 0.00 N ATOM 409 CA ALA A 32 1.203 -19.538 -1.994 1.00 0.00 C ATOM 410 C ALA A 32 0.280 -20.354 -1.088 1.00 0.00 C ATOM 411 O ALA A 32 0.069 -21.545 -1.319 1.00 0.00 O ATOM 412 CB ALA A 32 2.583 -19.367 -1.356 1.00 0.00 C ATOM 0 H ALA A 32 1.215 -17.455 -1.998 1.00 0.00 H new ATOM 0 HA ALA A 32 1.311 -20.091 -2.927 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.004 -20.347 -1.131 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.240 -18.839 -2.047 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.489 -18.793 -0.434 1.00 0.00 H new ATOM 418 N GLU A 33 -0.280 -19.703 -0.075 1.00 0.00 N ATOM 419 CA GLU A 33 -1.240 -20.236 0.864 1.00 0.00 C ATOM 420 C GLU A 33 -2.497 -20.696 0.119 1.00 0.00 C ATOM 421 O GLU A 33 -2.996 -21.793 0.366 1.00 0.00 O ATOM 422 CB GLU A 33 -1.532 -19.122 1.885 1.00 0.00 C ATOM 423 CG GLU A 33 -0.370 -18.851 2.854 1.00 0.00 C ATOM 424 CD GLU A 33 -0.348 -19.797 4.050 1.00 0.00 C ATOM 425 OE1 GLU A 33 -0.608 -21.016 3.895 1.00 0.00 O ATOM 426 OE2 GLU A 33 0.001 -19.341 5.163 1.00 0.00 O ATOM 0 H GLU A 33 -0.056 -18.727 0.118 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.857 -21.112 1.387 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.768 -18.203 1.349 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.418 -19.392 2.460 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.572 -18.938 2.313 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.438 -17.824 3.213 1.00 0.00 H new ATOM 433 N ALA A 34 -3.023 -19.890 -0.804 1.00 0.00 N ATOM 434 CA ALA A 34 -4.184 -20.235 -1.611 1.00 0.00 C ATOM 435 C ALA A 34 -3.881 -21.431 -2.514 1.00 0.00 C ATOM 436 O ALA A 34 -4.667 -22.383 -2.548 1.00 0.00 O ATOM 437 CB ALA A 34 -4.625 -19.017 -2.425 1.00 0.00 C ATOM 0 H ALA A 34 -2.645 -18.966 -1.012 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.003 -20.525 -0.953 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.494 -19.278 -3.028 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.884 -18.202 -1.749 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.811 -18.702 -3.078 1.00 0.00 H new ATOM 443 N VAL A 35 -2.749 -21.406 -3.220 1.00 0.00 N ATOM 444 CA VAL A 35 -2.319 -22.481 -4.103 1.00 0.00 C ATOM 445 C VAL A 35 -2.217 -23.780 -3.301 1.00 0.00 C ATOM 446 O VAL A 35 -2.735 -24.800 -3.759 1.00 0.00 O ATOM 447 CB VAL A 35 -1.020 -22.075 -4.840 1.00 0.00 C ATOM 448 CG1 VAL A 35 -0.338 -23.249 -5.560 1.00 0.00 C ATOM 449 CG2 VAL A 35 -1.317 -21.000 -5.900 1.00 0.00 C ATOM 0 H VAL A 35 -2.097 -20.622 -3.190 1.00 0.00 H new ATOM 0 HA VAL A 35 -3.052 -22.663 -4.889 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.350 -21.702 -4.065 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.566 -22.896 -6.056 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.076 -24.019 -4.834 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -1.019 -23.666 -6.302 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.393 -20.726 -6.409 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.029 -21.392 -6.626 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -1.740 -20.119 -5.417 1.00 0.00 H new ATOM 459 N ALA A 36 -1.648 -23.739 -2.093 1.00 0.00 N ATOM 460 CA ALA A 36 -1.502 -24.900 -1.221 1.00 0.00 C ATOM 461 C ALA A 36 -2.857 -25.533 -0.880 1.00 0.00 C ATOM 462 O ALA A 36 -2.979 -26.754 -0.903 1.00 0.00 O ATOM 463 CB ALA A 36 -0.740 -24.514 0.052 1.00 0.00 C ATOM 0 H ALA A 36 -1.270 -22.882 -1.690 1.00 0.00 H new ATOM 0 HA ALA A 36 -0.926 -25.652 -1.760 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.638 -25.389 0.694 1.00 0.00 H new ATOM 0 HB2 ALA A 36 0.249 -24.142 -0.215 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.289 -23.736 0.583 1.00 0.00 H new ATOM 469 N ARG A 37 -3.894 -24.733 -0.598 1.00 0.00 N ATOM 470 CA ARG A 37 -5.243 -25.268 -0.357 1.00 0.00 C ATOM 471 C ARG A 37 -5.965 -25.649 -1.654 1.00 0.00 C ATOM 472 O ARG A 37 -7.120 -26.066 -1.602 1.00 0.00 O ATOM 473 CB ARG A 37 -6.105 -24.282 0.455 1.00 0.00 C ATOM 474 CG ARG A 37 -5.462 -23.768 1.748 1.00 0.00 C ATOM 475 CD ARG A 37 -5.025 -24.846 2.741 1.00 0.00 C ATOM 476 NE ARG A 37 -4.237 -24.235 3.823 1.00 0.00 N ATOM 477 CZ ARG A 37 -4.168 -24.641 5.091 1.00 0.00 C ATOM 478 NH1 ARG A 37 -4.727 -25.781 5.480 1.00 0.00 N ATOM 479 NH2 ARG A 37 -3.532 -23.878 5.967 1.00 0.00 N ATOM 0 H ARG A 37 -3.827 -23.717 -0.531 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.106 -26.179 0.226 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -6.345 -23.427 -0.178 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.048 -24.769 0.705 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.592 -23.166 1.486 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -6.170 -23.105 2.246 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -5.899 -25.349 3.154 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.432 -25.605 2.231 1.00 0.00 H new ATOM 0 HE ARG A 37 -3.685 -23.413 3.577 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -5.220 -26.364 4.804 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.663 -26.074 6.455 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.108 -23.001 5.666 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -3.466 -24.168 6.943 1.00 0.00 H new HETATM 493 N NH2 A 38 -5.367 -25.471 -2.825 1.00 0.00 N TER 496 NH2 A 38