USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 191 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 30 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 VAL C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -153:sc= -0.0949 (180deg=-0.275) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0181 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.121 USER MOD Single : A 13 ASN : amide:sc= -0.375 K(o=-0.38,f=-1.4) USER MOD Single : A 16 THR OG1 : rot -109:sc= 0.00455 USER MOD Single : A 24 THR OG1 : rot 120:sc= -1.44 USER MOD Single : A 26 ASN :FLIP amide:sc= -0.12 F(o=-2.3!,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.814 2.769 -2.869 1.00 0.00 N ATOM 2 CA CYS A 1 5.139 1.351 -2.913 1.00 0.00 C ATOM 3 C CYS A 1 5.053 0.851 -4.342 1.00 0.00 C ATOM 4 O CYS A 1 5.752 -0.076 -4.737 1.00 0.00 O ATOM 5 CB CYS A 1 4.204 0.547 -2.009 1.00 0.00 C ATOM 6 SG CYS A 1 4.280 1.030 -0.254 1.00 0.00 S ATOM 0 H3 CYS A 1 5.288 3.209 -2.055 1.00 0.00 H new ATOM 0 HA CYS A 1 6.157 1.215 -2.547 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.180 0.665 -2.364 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.451 -0.511 -2.096 1.00 0.00 H new ATOM 11 N GLY A 2 4.182 1.484 -5.117 1.00 0.00 N ATOM 12 CA GLY A 2 4.002 1.103 -6.501 1.00 0.00 C ATOM 13 C GLY A 2 2.954 0.028 -6.669 1.00 0.00 C ATOM 14 O GLY A 2 2.348 -0.100 -7.732 1.00 0.00 O ATOM 0 H GLY A 2 3.595 2.259 -4.808 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.716 1.980 -7.082 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.951 0.748 -6.904 1.00 0.00 H new ATOM 18 N GLU A 3 2.742 -0.742 -5.618 1.00 0.00 N ATOM 19 CA GLU A 3 1.761 -1.814 -5.651 1.00 0.00 C ATOM 20 C GLU A 3 0.387 -1.345 -5.223 1.00 0.00 C ATOM 21 O GLU A 3 0.196 -0.209 -4.778 1.00 0.00 O ATOM 22 CB GLU A 3 2.185 -2.978 -4.765 1.00 0.00 C ATOM 23 CG GLU A 3 3.013 -4.018 -5.487 1.00 0.00 C ATOM 24 CD GLU A 3 3.444 -5.147 -4.577 1.00 0.00 C ATOM 25 OE1 GLU A 3 3.127 -5.092 -3.363 1.00 0.00 O ATOM 26 OE2 GLU A 3 4.104 -6.083 -5.065 1.00 0.00 O ATOM 0 H GLU A 3 3.235 -0.646 -4.730 1.00 0.00 H new ATOM 0 HA GLU A 3 1.708 -2.145 -6.688 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.757 -2.592 -3.921 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.295 -3.455 -4.355 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.436 -4.425 -6.318 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.896 -3.543 -5.915 1.00 0.00 H new ATOM 33 N THR A 4 -0.553 -2.259 -5.336 1.00 0.00 N ATOM 34 CA THR A 4 -1.928 -2.021 -4.954 1.00 0.00 C ATOM 35 C THR A 4 -2.392 -3.142 -4.038 1.00 0.00 C ATOM 36 O THR A 4 -1.935 -4.278 -4.157 1.00 0.00 O ATOM 37 CB THR A 4 -2.856 -1.924 -6.179 1.00 0.00 C ATOM 38 OG1 THR A 4 -2.576 -2.990 -7.096 1.00 0.00 O ATOM 39 CG2 THR A 4 -2.691 -0.585 -6.886 1.00 0.00 C ATOM 0 H THR A 4 -0.382 -3.197 -5.699 1.00 0.00 H new ATOM 0 HA THR A 4 -1.976 -1.065 -4.433 1.00 0.00 H new ATOM 0 HB THR A 4 -3.885 -2.006 -5.829 1.00 0.00 H new ATOM 0 HG1 THR A 4 -3.172 -2.920 -7.870 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.358 -0.544 -7.747 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.937 0.223 -6.197 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.659 -0.475 -7.220 1.00 0.00 H new ATOM 47 N CYS A 5 -3.265 -2.822 -3.107 1.00 0.00 N ATOM 48 CA CYS A 5 -3.742 -3.810 -2.157 1.00 0.00 C ATOM 49 C CYS A 5 -5.251 -3.983 -2.220 1.00 0.00 C ATOM 50 O CYS A 5 -5.948 -3.714 -1.250 1.00 0.00 O ATOM 51 CB CYS A 5 -3.318 -3.410 -0.747 1.00 0.00 C ATOM 52 SG CYS A 5 -3.803 -1.717 -0.286 1.00 0.00 S ATOM 0 H CYS A 5 -3.659 -1.889 -2.986 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.296 -4.769 -2.421 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.754 -4.110 -0.034 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.235 -3.503 -0.663 1.00 0.00 H new ATOM 57 N PHE A 6 -5.756 -4.451 -3.353 1.00 0.00 N ATOM 58 CA PHE A 6 -7.192 -4.670 -3.505 1.00 0.00 C ATOM 59 C PHE A 6 -7.701 -5.626 -2.431 1.00 0.00 C ATOM 60 O PHE A 6 -8.804 -5.471 -1.916 1.00 0.00 O ATOM 61 CB PHE A 6 -7.526 -5.222 -4.892 1.00 0.00 C ATOM 62 CG PHE A 6 -7.405 -4.213 -6.002 1.00 0.00 C ATOM 63 CD1 PHE A 6 -6.208 -3.560 -6.250 1.00 0.00 C ATOM 64 CD2 PHE A 6 -8.500 -3.915 -6.798 1.00 0.00 C ATOM 65 CE1 PHE A 6 -6.105 -2.632 -7.268 1.00 0.00 C ATOM 66 CE2 PHE A 6 -8.403 -2.988 -7.818 1.00 0.00 C ATOM 67 CZ PHE A 6 -7.204 -2.346 -8.053 1.00 0.00 C ATOM 0 H PHE A 6 -5.200 -4.685 -4.175 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.688 -3.706 -3.392 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.865 -6.062 -5.106 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.544 -5.612 -4.880 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.345 -3.780 -5.639 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.441 -4.414 -6.619 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.166 -2.131 -7.450 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.264 -2.766 -8.431 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.126 -1.621 -8.850 1.00 0.00 H new ATOM 77 N THR A 7 -6.882 -6.606 -2.088 1.00 0.00 N ATOM 78 CA THR A 7 -7.244 -7.577 -1.068 1.00 0.00 C ATOM 79 C THR A 7 -6.746 -7.133 0.315 1.00 0.00 C ATOM 80 O THR A 7 -6.621 -7.942 1.235 1.00 0.00 O ATOM 81 CB THR A 7 -6.662 -8.960 -1.413 1.00 0.00 C ATOM 82 OG1 THR A 7 -6.689 -9.149 -2.836 1.00 0.00 O ATOM 83 CG2 THR A 7 -7.465 -10.064 -0.742 1.00 0.00 C ATOM 0 H THR A 7 -5.961 -6.751 -2.501 1.00 0.00 H new ATOM 0 HA THR A 7 -8.332 -7.644 -1.040 1.00 0.00 H new ATOM 0 HB THR A 7 -5.635 -9.005 -1.051 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.317 -10.028 -3.056 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.037 -11.033 -0.999 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.436 -9.930 0.339 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.499 -10.022 -1.085 1.00 0.00 H new ATOM 91 N GLY A 8 -6.468 -5.838 0.452 1.00 0.00 N ATOM 92 CA GLY A 8 -5.995 -5.294 1.716 1.00 0.00 C ATOM 93 C GLY A 8 -4.692 -5.919 2.171 1.00 0.00 C ATOM 94 O GLY A 8 -4.463 -6.112 3.363 1.00 0.00 O ATOM 0 H GLY A 8 -6.563 -5.151 -0.296 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.861 -4.217 1.616 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.755 -5.451 2.481 1.00 0.00 H new ATOM 98 N THR A 9 -3.842 -6.234 1.212 1.00 0.00 N ATOM 99 CA THR A 9 -2.554 -6.848 1.486 1.00 0.00 C ATOM 100 C THR A 9 -1.526 -6.387 0.462 1.00 0.00 C ATOM 101 O THR A 9 -1.852 -6.212 -0.711 1.00 0.00 O ATOM 102 CB THR A 9 -2.660 -8.385 1.461 1.00 0.00 C ATOM 103 OG1 THR A 9 -3.763 -8.781 0.631 1.00 0.00 O ATOM 104 CG2 THR A 9 -2.845 -8.946 2.863 1.00 0.00 C ATOM 0 H THR A 9 -4.024 -6.072 0.221 1.00 0.00 H new ATOM 0 HA THR A 9 -2.236 -6.539 2.482 1.00 0.00 H new ATOM 0 HB THR A 9 -1.731 -8.784 1.054 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.827 -9.759 0.616 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.917 -10.033 2.814 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.993 -8.666 3.482 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.758 -8.542 3.299 1.00 0.00 H new ATOM 112 N CYS A 10 -0.297 -6.175 0.906 1.00 0.00 N ATOM 113 CA CYS A 10 0.761 -5.720 0.015 1.00 0.00 C ATOM 114 C CYS A 10 1.851 -6.756 -0.053 1.00 0.00 C ATOM 115 O CYS A 10 2.148 -7.436 0.930 1.00 0.00 O ATOM 116 CB CYS A 10 1.351 -4.394 0.495 1.00 0.00 C ATOM 117 SG CYS A 10 1.881 -3.296 -0.856 1.00 0.00 S ATOM 0 H CYS A 10 -0.007 -6.310 1.875 1.00 0.00 H new ATOM 0 HA CYS A 10 0.330 -5.570 -0.975 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.609 -3.876 1.103 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.205 -4.599 1.141 1.00 0.00 H new ATOM 122 N TYR A 11 2.443 -6.850 -1.215 1.00 0.00 N ATOM 123 CA TYR A 11 3.523 -7.774 -1.456 1.00 0.00 C ATOM 124 C TYR A 11 4.828 -7.076 -1.122 1.00 0.00 C ATOM 125 O TYR A 11 5.806 -7.704 -0.711 1.00 0.00 O ATOM 126 CB TYR A 11 3.496 -8.231 -2.908 1.00 0.00 C ATOM 127 CG TYR A 11 2.528 -9.363 -3.184 1.00 0.00 C ATOM 128 CD1 TYR A 11 1.205 -9.296 -2.764 1.00 0.00 C ATOM 129 CD2 TYR A 11 2.941 -10.498 -3.870 1.00 0.00 C ATOM 130 CE1 TYR A 11 0.324 -10.329 -3.018 1.00 0.00 C ATOM 131 CE2 TYR A 11 2.066 -11.534 -4.129 1.00 0.00 C ATOM 132 CZ TYR A 11 0.758 -11.445 -3.701 1.00 0.00 C ATOM 133 OH TYR A 11 -0.118 -12.475 -3.957 1.00 0.00 O ATOM 0 H TYR A 11 2.189 -6.285 -2.026 1.00 0.00 H new ATOM 0 HA TYR A 11 3.420 -8.660 -0.829 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.235 -7.382 -3.540 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.499 -8.546 -3.197 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.860 -8.422 -2.231 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.965 -10.571 -4.207 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.701 -10.263 -2.683 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.404 -12.409 -4.664 1.00 0.00 H new ATOM 0 HH TYR A 11 0.346 -13.185 -4.448 1.00 0.00 H new ATOM 143 N THR A 12 4.815 -5.758 -1.277 1.00 0.00 N ATOM 144 CA THR A 12 5.974 -4.943 -0.968 1.00 0.00 C ATOM 145 C THR A 12 6.128 -4.834 0.542 1.00 0.00 C ATOM 146 O THR A 12 5.157 -4.568 1.258 1.00 0.00 O ATOM 147 CB THR A 12 5.856 -3.524 -1.550 1.00 0.00 C ATOM 148 OG1 THR A 12 5.376 -3.573 -2.897 1.00 0.00 O ATOM 149 CG2 THR A 12 7.202 -2.812 -1.523 1.00 0.00 C ATOM 0 H THR A 12 4.009 -5.233 -1.616 1.00 0.00 H new ATOM 0 HA THR A 12 6.841 -5.427 -1.417 1.00 0.00 H new ATOM 0 HB THR A 12 5.149 -2.970 -0.933 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.305 -2.662 -3.252 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.092 -1.811 -1.940 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.555 -2.740 -0.494 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.923 -3.375 -2.116 1.00 0.00 H new ATOM 157 N ASN A 13 7.341 -5.039 1.020 1.00 0.00 N ATOM 158 CA ASN A 13 7.617 -4.961 2.446 1.00 0.00 C ATOM 159 C ASN A 13 7.550 -3.526 2.930 1.00 0.00 C ATOM 160 O ASN A 13 7.770 -2.580 2.169 1.00 0.00 O ATOM 161 CB ASN A 13 8.974 -5.571 2.789 1.00 0.00 C ATOM 162 CG ASN A 13 9.295 -5.488 4.269 1.00 0.00 C ATOM 163 OD1 ASN A 13 8.442 -5.900 5.086 1.00 0.00 O ATOM 164 ND2 ASN A 13 10.396 -5.011 4.614 1.00 0.00 N ATOM 0 H ASN A 13 8.152 -5.261 0.443 1.00 0.00 H new ATOM 0 HA ASN A 13 6.849 -5.540 2.958 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.988 -6.615 2.476 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.752 -5.058 2.223 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.635 -4.943 5.603 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.057 -4.689 3.907 1.00 0.00 H new ATOM 171 N GLY A 14 7.248 -3.389 4.202 1.00 0.00 N ATOM 172 CA GLY A 14 7.148 -2.087 4.826 1.00 0.00 C ATOM 173 C GLY A 14 5.951 -1.284 4.346 1.00 0.00 C ATOM 174 O GLY A 14 5.829 -0.102 4.672 1.00 0.00 O ATOM 0 H GLY A 14 7.066 -4.171 4.830 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.083 -2.213 5.907 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.059 -1.524 4.625 1.00 0.00 H new ATOM 178 N CYS A 15 5.056 -1.911 3.590 1.00 0.00 N ATOM 179 CA CYS A 15 3.883 -1.226 3.100 1.00 0.00 C ATOM 180 C CYS A 15 2.637 -1.785 3.751 1.00 0.00 C ATOM 181 O CYS A 15 2.572 -2.956 4.125 1.00 0.00 O ATOM 182 CB CYS A 15 3.758 -1.329 1.583 1.00 0.00 C ATOM 183 SG CYS A 15 5.134 -0.571 0.660 1.00 0.00 S ATOM 0 H CYS A 15 5.127 -2.889 3.308 1.00 0.00 H new ATOM 0 HA CYS A 15 3.991 -0.173 3.360 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.688 -2.381 1.307 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.826 -0.856 1.275 1.00 0.00 H new ATOM 188 N THR A 16 1.657 -0.931 3.877 1.00 0.00 N ATOM 189 CA THR A 16 0.392 -1.289 4.477 1.00 0.00 C ATOM 190 C THR A 16 -0.746 -0.734 3.640 1.00 0.00 C ATOM 191 O THR A 16 -0.587 0.270 2.946 1.00 0.00 O ATOM 192 CB THR A 16 0.298 -0.795 5.938 1.00 0.00 C ATOM 193 OG1 THR A 16 -0.989 -1.100 6.491 1.00 0.00 O ATOM 194 CG2 THR A 16 0.566 0.699 6.035 1.00 0.00 C ATOM 0 H THR A 16 1.710 0.039 3.566 1.00 0.00 H new ATOM 0 HA THR A 16 0.317 -2.376 4.502 1.00 0.00 H new ATOM 0 HB THR A 16 1.064 -1.316 6.513 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.506 -0.274 6.592 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.492 1.015 7.076 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.567 0.914 5.660 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.169 1.240 5.439 1.00 0.00 H new ATOM 202 N CYS A 17 -1.877 -1.412 3.682 1.00 0.00 N ATOM 203 CA CYS A 17 -3.040 -1.013 2.909 1.00 0.00 C ATOM 204 C CYS A 17 -3.809 0.097 3.604 1.00 0.00 C ATOM 205 O CYS A 17 -4.947 -0.090 4.032 1.00 0.00 O ATOM 206 CB CYS A 17 -3.953 -2.204 2.681 1.00 0.00 C ATOM 207 SG CYS A 17 -5.075 -2.000 1.268 1.00 0.00 S ATOM 0 H CYS A 17 -2.016 -2.249 4.248 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.689 -0.637 1.948 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.343 -3.094 2.525 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.543 -2.376 3.581 1.00 0.00 H new ATOM 212 N ASP A 18 -3.183 1.249 3.722 1.00 0.00 N ATOM 213 CA ASP A 18 -3.836 2.389 4.371 1.00 0.00 C ATOM 214 C ASP A 18 -4.834 3.059 3.421 1.00 0.00 C ATOM 215 O ASP A 18 -6.035 3.056 3.687 1.00 0.00 O ATOM 216 CB ASP A 18 -2.819 3.407 4.904 1.00 0.00 C ATOM 217 CG ASP A 18 -2.093 2.934 6.149 1.00 0.00 C ATOM 218 OD1 ASP A 18 -2.555 1.839 6.736 1.00 0.00 O ATOM 219 OD2 ASP A 18 -1.124 3.556 6.584 1.00 0.00 O ATOM 0 H ASP A 18 -2.237 1.430 3.386 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.384 2.002 5.230 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.088 3.622 4.125 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.333 4.342 5.125 1.00 0.00 H new ATOM 224 N PRO A 19 -4.377 3.632 2.289 1.00 0.00 N ATOM 225 CA PRO A 19 -5.257 4.270 1.330 1.00 0.00 C ATOM 226 C PRO A 19 -5.705 3.302 0.245 1.00 0.00 C ATOM 227 O PRO A 19 -5.331 3.446 -0.918 1.00 0.00 O ATOM 228 CB PRO A 19 -4.378 5.362 0.744 1.00 0.00 C ATOM 229 CG PRO A 19 -2.984 4.823 0.811 1.00 0.00 C ATOM 230 CD PRO A 19 -2.980 3.701 1.827 1.00 0.00 C ATOM 0 HA PRO A 19 -6.178 4.639 1.782 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.664 5.588 -0.283 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -4.470 6.288 1.312 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.667 4.457 -0.166 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.283 5.606 1.101 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.661 2.759 1.380 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.297 3.911 2.650 1.00 0.00 H new ATOM 238 N TRP A 20 -6.489 2.311 0.649 1.00 0.00 N ATOM 239 CA TRP A 20 -7.000 1.284 -0.258 1.00 0.00 C ATOM 240 C TRP A 20 -7.560 1.915 -1.528 1.00 0.00 C ATOM 241 O TRP A 20 -8.216 2.958 -1.487 1.00 0.00 O ATOM 242 CB TRP A 20 -8.083 0.460 0.445 1.00 0.00 C ATOM 243 CG TRP A 20 -8.557 -0.760 -0.315 1.00 0.00 C ATOM 244 CD1 TRP A 20 -8.154 -2.053 -0.125 1.00 0.00 C ATOM 245 CD2 TRP A 20 -9.515 -0.802 -1.387 1.00 0.00 C ATOM 246 NE1 TRP A 20 -8.809 -2.887 -1.002 1.00 0.00 N ATOM 247 CE2 TRP A 20 -9.646 -2.146 -1.782 1.00 0.00 C ATOM 248 CE3 TRP A 20 -10.275 0.163 -2.048 1.00 0.00 C ATOM 249 CZ2 TRP A 20 -10.504 -2.544 -2.804 1.00 0.00 C ATOM 250 CZ3 TRP A 20 -11.123 -0.232 -3.064 1.00 0.00 C ATOM 251 CH2 TRP A 20 -11.234 -1.576 -3.432 1.00 0.00 C ATOM 0 H TRP A 20 -6.791 2.194 1.616 1.00 0.00 H new ATOM 0 HA TRP A 20 -6.176 0.627 -0.538 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.702 0.139 1.414 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.941 1.105 0.637 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -7.427 -2.373 0.607 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -8.688 -3.898 -1.059 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -10.201 1.204 -1.769 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -10.589 -3.582 -3.090 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -11.711 0.511 -3.583 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -11.910 -1.854 -4.228 1.00 0.00 H new ATOM 262 N PRO A 21 -7.292 1.289 -2.676 1.00 0.00 N ATOM 263 CA PRO A 21 -6.521 0.056 -2.748 1.00 0.00 C ATOM 264 C PRO A 21 -5.037 0.308 -3.019 1.00 0.00 C ATOM 265 O PRO A 21 -4.454 -0.273 -3.937 1.00 0.00 O ATOM 266 CB PRO A 21 -7.197 -0.635 -3.927 1.00 0.00 C ATOM 267 CG PRO A 21 -7.568 0.478 -4.858 1.00 0.00 C ATOM 268 CD PRO A 21 -7.733 1.721 -4.010 1.00 0.00 C ATOM 0 HA PRO A 21 -6.518 -0.518 -1.821 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.525 -1.346 -4.408 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -8.077 -1.194 -3.607 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.795 0.625 -5.613 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.492 0.247 -5.389 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.127 2.546 -4.385 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.767 2.065 -3.999 1.00 0.00 H new ATOM 276 N VAL A 22 -4.435 1.188 -2.231 1.00 0.00 N ATOM 277 CA VAL A 22 -3.023 1.539 -2.405 1.00 0.00 C ATOM 278 C VAL A 22 -2.211 1.284 -1.133 1.00 0.00 C ATOM 279 O VAL A 22 -2.713 1.414 -0.021 1.00 0.00 O ATOM 280 CB VAL A 22 -2.866 3.022 -2.826 1.00 0.00 C ATOM 281 CG1 VAL A 22 -1.418 3.353 -3.162 1.00 0.00 C ATOM 282 CG2 VAL A 22 -3.771 3.348 -4.007 1.00 0.00 C ATOM 0 H VAL A 22 -4.898 1.675 -1.463 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.636 0.896 -3.196 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.165 3.638 -1.978 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.342 4.401 -3.453 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.792 3.173 -2.288 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.082 2.722 -3.985 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.644 4.394 -4.285 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.508 2.713 -4.853 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.810 3.170 -3.729 1.00 0.00 H new ATOM 292 N CYS A 23 -0.949 0.916 -1.322 1.00 0.00 N ATOM 293 CA CYS A 23 -0.032 0.639 -0.220 1.00 0.00 C ATOM 294 C CYS A 23 0.735 1.894 0.195 1.00 0.00 C ATOM 295 O CYS A 23 1.054 2.747 -0.635 1.00 0.00 O ATOM 296 CB CYS A 23 0.986 -0.416 -0.652 1.00 0.00 C ATOM 297 SG CYS A 23 0.297 -2.040 -1.094 1.00 0.00 S ATOM 0 H CYS A 23 -0.531 0.801 -2.245 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.626 0.286 0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.540 -0.031 -1.508 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.704 -0.554 0.156 1.00 0.00 H new ATOM 302 N THR A 24 1.053 1.976 1.476 1.00 0.00 N ATOM 303 CA THR A 24 1.809 3.091 2.029 1.00 0.00 C ATOM 304 C THR A 24 2.981 2.583 2.856 1.00 0.00 C ATOM 305 O THR A 24 2.826 1.692 3.689 1.00 0.00 O ATOM 306 CB THR A 24 0.931 3.988 2.922 1.00 0.00 C ATOM 307 OG1 THR A 24 -0.035 3.191 3.616 1.00 0.00 O ATOM 308 CG2 THR A 24 0.231 5.061 2.108 1.00 0.00 C ATOM 0 H THR A 24 0.794 1.270 2.165 1.00 0.00 H new ATOM 0 HA THR A 24 2.171 3.678 1.185 1.00 0.00 H new ATOM 0 HB THR A 24 1.579 4.483 3.645 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.093 3.290 4.583 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.381 5.677 2.767 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.975 5.686 1.614 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.405 4.591 1.357 1.00 0.00 H new ATOM 316 N ARG A 25 4.143 3.170 2.632 1.00 0.00 N ATOM 317 CA ARG A 25 5.343 2.812 3.361 1.00 0.00 C ATOM 318 C ARG A 25 5.941 4.077 3.943 1.00 0.00 C ATOM 319 O ARG A 25 6.153 5.052 3.220 1.00 0.00 O ATOM 320 CB ARG A 25 6.357 2.108 2.451 1.00 0.00 C ATOM 321 CG ARG A 25 6.799 2.940 1.259 1.00 0.00 C ATOM 322 CD ARG A 25 7.893 2.246 0.467 1.00 0.00 C ATOM 323 NE ARG A 25 8.407 3.094 -0.611 1.00 0.00 N ATOM 324 CZ ARG A 25 9.113 4.212 -0.422 1.00 0.00 C ATOM 325 NH1 ARG A 25 9.417 4.619 0.810 1.00 0.00 N ATOM 326 NH2 ARG A 25 9.515 4.923 -1.470 1.00 0.00 N ATOM 0 H ARG A 25 4.280 3.907 1.940 1.00 0.00 H new ATOM 0 HA ARG A 25 5.088 2.115 4.159 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.234 1.841 3.040 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.920 1.177 2.089 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.944 3.130 0.610 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.158 3.909 1.604 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.709 1.974 1.136 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.504 1.319 0.046 1.00 0.00 H new ATOM 0 HE ARG A 25 8.213 2.811 -1.572 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.110 4.076 1.617 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.957 5.474 0.946 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.284 4.614 -2.414 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.054 5.777 -1.330 1.00 0.00 H new ATOM 340 N ASN A 26 6.172 4.066 5.247 1.00 0.00 N ATOM 341 CA ASN A 26 6.720 5.226 5.952 1.00 0.00 C ATOM 342 C ASN A 26 5.808 6.438 5.738 1.00 0.00 C ATOM 343 O ASN A 26 6.262 7.564 5.546 1.00 0.00 O ATOM 344 CB ASN A 26 8.146 5.525 5.474 1.00 0.00 C ATOM 345 CG ASN A 26 8.955 6.300 6.498 1.00 0.00 C ATOM 346 OD1 ASN A 26 8.459 6.496 7.628 1.00 0.00 O flip ATOM 347 ND2 ASN A 26 10.102 6.682 6.176 1.00 0.00 N flip ATOM 0 H ASN A 26 5.988 3.262 5.847 1.00 0.00 H new ATOM 0 HA ASN A 26 6.765 5.005 7.018 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.654 4.587 5.250 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.102 6.094 4.545 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.457 6.495 5.238 1.00 0.00 H new ATOM 0 HD22 ASN A 26 10.682 7.181 6.851 1.00 0.00 H new ATOM 354 N GLY A 27 4.502 6.176 5.760 1.00 0.00 N ATOM 355 CA GLY A 27 3.513 7.222 5.566 1.00 0.00 C ATOM 356 C GLY A 27 3.528 7.807 4.166 1.00 0.00 C ATOM 357 O GLY A 27 3.182 8.971 3.971 1.00 0.00 O ATOM 0 H GLY A 27 4.109 5.247 5.911 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.522 6.819 5.774 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.690 8.019 6.288 1.00 0.00 H new ATOM 361 N LEU A 28 3.918 7.000 3.189 1.00 0.00 N ATOM 362 CA LEU A 28 3.976 7.446 1.803 1.00 0.00 C ATOM 363 C LEU A 28 3.531 6.332 0.863 1.00 0.00 C ATOM 364 O LEU A 28 4.057 5.222 0.914 1.00 0.00 O ATOM 365 CB LEU A 28 5.402 7.878 1.436 1.00 0.00 C ATOM 366 CG LEU A 28 5.921 9.130 2.148 1.00 0.00 C ATOM 367 CD1 LEU A 28 7.402 9.325 1.865 1.00 0.00 C ATOM 368 CD2 LEU A 28 5.132 10.356 1.711 1.00 0.00 C ATOM 0 H LEU A 28 4.200 6.030 3.331 1.00 0.00 H new ATOM 0 HA LEU A 28 3.303 8.297 1.696 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.079 7.052 1.653 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.444 8.050 0.361 1.00 0.00 H new ATOM 0 HG LEU A 28 5.787 8.997 3.222 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.756 10.219 2.378 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.958 8.458 2.222 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.556 9.438 0.792 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.514 11.237 2.227 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.237 10.492 0.635 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.079 10.219 1.958 1.00 0.00 H new ATOM 380 N PRO A 29 2.557 6.612 -0.015 1.00 0.00 N ATOM 381 CA PRO A 29 2.042 5.629 -0.977 1.00 0.00 C ATOM 382 C PRO A 29 2.977 5.437 -2.165 1.00 0.00 C ATOM 383 O PRO A 29 2.551 5.402 -3.318 1.00 0.00 O ATOM 384 CB PRO A 29 0.723 6.246 -1.420 1.00 0.00 C ATOM 385 CG PRO A 29 0.934 7.717 -1.302 1.00 0.00 C ATOM 386 CD PRO A 29 1.879 7.917 -0.146 1.00 0.00 C ATOM 0 HA PRO A 29 1.940 4.635 -0.542 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.477 5.962 -2.443 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -0.101 5.913 -0.790 1.00 0.00 H new ATOM 0 HG2 PRO A 29 1.353 8.125 -2.222 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.010 8.232 -1.126 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.590 8.719 -0.345 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.345 8.183 0.766 1.00 0.00 H new ATOM 394 N VAL A 30 4.256 5.320 -1.868 1.00 0.00 N ATOM 395 CA VAL A 30 5.271 5.146 -2.897 1.00 0.00 C ATOM 396 C VAL A 30 5.756 3.696 -2.937 1.00 0.00 C ATOM 397 O VAL A 30 6.954 3.421 -3.030 1.00 0.00 O ATOM 398 CB VAL A 30 6.472 6.097 -2.677 1.00 0.00 C ATOM 399 CG1 VAL A 30 7.301 6.232 -3.948 1.00 0.00 C ATOM 400 CG2 VAL A 30 6.000 7.465 -2.203 1.00 0.00 C ATOM 0 H VAL A 30 4.622 5.342 -0.916 1.00 0.00 H new ATOM 0 HA VAL A 30 4.811 5.395 -3.853 1.00 0.00 H new ATOM 0 HB VAL A 30 7.103 5.663 -1.902 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.139 6.906 -3.766 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.680 5.253 -4.241 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.679 6.634 -4.747 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.862 8.116 -2.055 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.339 7.902 -2.952 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.461 7.358 -1.262 1.00 0.00 H new