USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 282 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 Single : A 1 GLY N :NH3+ 133:sc= 0.129 (180deg=0) USER MOD Single : A 5 GLN : amide:sc=-0.00218 X(o=-0.0022,f=-0.0022) USER MOD Single : A 8 SER OG : rot 86:sc= 1.24 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0.43) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot -38:sc= 0.0798 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot -131:sc= 1.45 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 39:sc= 0.734 USER MOD Single : A 45 SER OG : rot 82:sc= 0.79 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 48 TYR OH : rot -137:sc= 0.906 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.267 -6.761 -2.662 1.00 0.00 N ATOM 2 CA GLY A 1 -7.972 -6.882 -1.985 1.00 0.00 C ATOM 3 C GLY A 1 -7.861 -5.790 -0.956 1.00 0.00 C ATOM 4 O GLY A 1 -8.444 -4.728 -1.148 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.129 -6.832 -3.690 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.898 -7.524 -2.344 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.694 -5.841 -2.433 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.884 -7.859 -1.510 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.159 -6.804 -2.707 1.00 0.00 H new ATOM 10 N GLU A 2 -7.169 -6.040 0.151 1.00 0.00 N ATOM 11 CA GLU A 2 -7.159 -5.123 1.285 1.00 0.00 C ATOM 12 C GLU A 2 -6.691 -3.721 0.906 1.00 0.00 C ATOM 13 O GLU A 2 -7.279 -2.732 1.360 1.00 0.00 O ATOM 14 CB GLU A 2 -6.369 -5.708 2.471 1.00 0.00 C ATOM 15 CG GLU A 2 -4.897 -5.994 2.143 1.00 0.00 C ATOM 16 CD GLU A 2 -4.365 -7.261 2.821 1.00 0.00 C ATOM 17 OE1 GLU A 2 -4.577 -8.364 2.259 1.00 0.00 O ATOM 18 OE2 GLU A 2 -3.752 -7.190 3.917 1.00 0.00 O ATOM 0 H GLU A 2 -6.603 -6.878 0.287 1.00 0.00 H new ATOM 0 HA GLU A 2 -8.193 -5.009 1.611 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -6.418 -5.012 3.309 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -6.847 -6.632 2.796 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -4.784 -6.092 1.063 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.290 -5.142 2.451 1.00 0.00 H new ATOM 25 N CYS A 3 -5.650 -3.626 0.083 1.00 0.00 N ATOM 26 CA CYS A 3 -5.069 -2.353 -0.272 1.00 0.00 C ATOM 27 C CYS A 3 -5.877 -1.704 -1.402 1.00 0.00 C ATOM 28 O CYS A 3 -6.135 -0.498 -1.332 1.00 0.00 O ATOM 29 CB CYS A 3 -3.608 -2.584 -0.636 1.00 0.00 C ATOM 30 SG CYS A 3 -2.681 -1.104 -1.075 1.00 0.00 S ATOM 0 H CYS A 3 -5.194 -4.429 -0.350 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.103 -1.654 0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.113 -3.066 0.207 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.565 -3.281 -1.473 1.00 0.00 H new ATOM 35 N GLU A 4 -6.331 -2.482 -2.391 1.00 0.00 N ATOM 36 CA GLU A 4 -7.197 -2.021 -3.475 1.00 0.00 C ATOM 37 C GLU A 4 -8.506 -1.456 -2.915 1.00 0.00 C ATOM 38 O GLU A 4 -8.984 -0.424 -3.386 1.00 0.00 O ATOM 39 CB GLU A 4 -7.502 -3.178 -4.456 1.00 0.00 C ATOM 40 CG GLU A 4 -6.326 -3.479 -5.394 1.00 0.00 C ATOM 41 CD GLU A 4 -6.557 -4.700 -6.299 1.00 0.00 C ATOM 42 OE1 GLU A 4 -7.076 -4.536 -7.428 1.00 0.00 O ATOM 43 OE2 GLU A 4 -6.193 -5.845 -5.939 1.00 0.00 O ATOM 0 H GLU A 4 -6.099 -3.473 -2.459 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.674 -1.231 -4.013 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.749 -4.075 -3.889 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.380 -2.925 -5.050 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.137 -2.605 -6.018 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.429 -3.644 -4.797 1.00 0.00 H new ATOM 50 N GLN A 5 -9.073 -2.103 -1.895 1.00 0.00 N ATOM 51 CA GLN A 5 -10.297 -1.716 -1.203 1.00 0.00 C ATOM 52 C GLN A 5 -10.155 -0.320 -0.606 1.00 0.00 C ATOM 53 O GLN A 5 -11.088 0.485 -0.668 1.00 0.00 O ATOM 54 CB GLN A 5 -10.552 -2.759 -0.103 1.00 0.00 C ATOM 55 CG GLN A 5 -11.878 -2.644 0.642 1.00 0.00 C ATOM 56 CD GLN A 5 -13.044 -3.043 -0.253 1.00 0.00 C ATOM 57 OE1 GLN A 5 -13.238 -4.230 -0.530 1.00 0.00 O ATOM 58 NE2 GLN A 5 -13.804 -2.081 -0.747 1.00 0.00 N ATOM 0 H GLN A 5 -8.666 -2.956 -1.511 1.00 0.00 H new ATOM 0 HA GLN A 5 -11.137 -1.685 -1.897 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.497 -3.751 -0.552 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -9.744 -2.693 0.625 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -11.859 -3.281 1.526 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.016 -1.620 0.990 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -13.620 -1.108 -0.501 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -14.574 -2.311 -1.375 1.00 0.00 H new ATOM 67 N CYS A 6 -8.991 -0.046 -0.022 1.00 0.00 N ATOM 68 CA CYS A 6 -8.699 1.225 0.605 1.00 0.00 C ATOM 69 C CYS A 6 -8.527 2.321 -0.457 1.00 0.00 C ATOM 70 O CYS A 6 -9.049 3.425 -0.296 1.00 0.00 O ATOM 71 CB CYS A 6 -7.450 1.053 1.467 1.00 0.00 C ATOM 72 SG CYS A 6 -7.346 2.275 2.784 1.00 0.00 S ATOM 0 H CYS A 6 -8.220 -0.713 0.026 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.526 1.540 1.242 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.448 0.054 1.902 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.564 1.128 0.836 1.00 0.00 H new ATOM 77 N PHE A 7 -7.848 2.005 -1.568 1.00 0.00 N ATOM 78 CA PHE A 7 -7.681 2.909 -2.706 1.00 0.00 C ATOM 79 C PHE A 7 -9.012 3.234 -3.370 1.00 0.00 C ATOM 80 O PHE A 7 -9.231 4.361 -3.802 1.00 0.00 O ATOM 81 CB PHE A 7 -6.748 2.289 -3.754 1.00 0.00 C ATOM 82 CG PHE A 7 -5.501 3.111 -3.963 1.00 0.00 C ATOM 83 CD1 PHE A 7 -4.421 2.941 -3.086 1.00 0.00 C ATOM 84 CD2 PHE A 7 -5.413 4.042 -5.015 1.00 0.00 C ATOM 85 CE1 PHE A 7 -3.251 3.698 -3.270 1.00 0.00 C ATOM 86 CE2 PHE A 7 -4.236 4.788 -5.205 1.00 0.00 C ATOM 87 CZ PHE A 7 -3.156 4.617 -4.326 1.00 0.00 C ATOM 0 H PHE A 7 -7.394 1.101 -1.700 1.00 0.00 H new ATOM 0 HA PHE A 7 -7.248 3.830 -2.317 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.470 1.283 -3.440 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.280 2.192 -4.700 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.487 2.233 -2.274 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.253 4.184 -5.679 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.419 3.571 -2.593 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.164 5.489 -6.023 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.252 5.192 -4.462 1.00 0.00 H new ATOM 97 N SER A 8 -9.903 2.249 -3.452 1.00 0.00 N ATOM 98 CA SER A 8 -11.221 2.405 -4.043 1.00 0.00 C ATOM 99 C SER A 8 -11.982 3.529 -3.323 1.00 0.00 C ATOM 100 O SER A 8 -12.625 4.354 -3.974 1.00 0.00 O ATOM 101 CB SER A 8 -11.932 1.042 -4.027 1.00 0.00 C ATOM 102 OG SER A 8 -11.162 0.101 -4.771 1.00 0.00 O ATOM 0 H SER A 8 -9.723 1.308 -3.103 1.00 0.00 H new ATOM 0 HA SER A 8 -11.161 2.714 -5.087 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.058 0.696 -3.001 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.929 1.134 -4.457 1.00 0.00 H new ATOM 0 HG SER A 8 -10.487 -0.304 -4.187 1.00 0.00 H new ATOM 108 N ASP A 9 -11.800 3.644 -2.005 1.00 0.00 N ATOM 109 CA ASP A 9 -12.318 4.719 -1.157 1.00 0.00 C ATOM 110 C ASP A 9 -11.400 5.957 -1.197 1.00 0.00 C ATOM 111 O ASP A 9 -11.142 6.602 -0.183 1.00 0.00 O ATOM 112 CB ASP A 9 -12.452 4.145 0.259 1.00 0.00 C ATOM 113 CG ASP A 9 -13.478 4.865 1.137 1.00 0.00 C ATOM 114 OD1 ASP A 9 -13.308 6.056 1.477 1.00 0.00 O ATOM 115 OD2 ASP A 9 -14.408 4.147 1.580 1.00 0.00 O ATOM 0 H ASP A 9 -11.262 2.958 -1.476 1.00 0.00 H new ATOM 0 HA ASP A 9 -13.288 5.063 -1.515 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -12.728 3.093 0.187 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.479 4.187 0.749 1.00 0.00 H new ATOM 120 N GLY A 10 -10.842 6.287 -2.362 1.00 0.00 N ATOM 121 CA GLY A 10 -10.004 7.463 -2.572 1.00 0.00 C ATOM 122 C GLY A 10 -8.708 7.479 -1.753 1.00 0.00 C ATOM 123 O GLY A 10 -8.133 8.557 -1.562 1.00 0.00 O ATOM 0 H GLY A 10 -10.965 5.728 -3.206 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.750 7.528 -3.630 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.583 8.354 -2.328 1.00 0.00 H new ATOM 127 N GLY A 11 -8.260 6.330 -1.238 1.00 0.00 N ATOM 128 CA GLY A 11 -7.057 6.230 -0.425 1.00 0.00 C ATOM 129 C GLY A 11 -5.816 6.439 -1.281 1.00 0.00 C ATOM 130 O GLY A 11 -5.811 6.021 -2.438 1.00 0.00 O ATOM 0 H GLY A 11 -8.732 5.437 -1.379 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.086 6.974 0.371 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.015 5.252 0.054 1.00 0.00 H new ATOM 134 N ASP A 12 -4.765 7.057 -0.736 1.00 0.00 N ATOM 135 CA ASP A 12 -3.626 7.531 -1.521 1.00 0.00 C ATOM 136 C ASP A 12 -2.348 6.805 -1.095 1.00 0.00 C ATOM 137 O ASP A 12 -1.821 5.983 -1.839 1.00 0.00 O ATOM 138 CB ASP A 12 -3.417 9.051 -1.367 1.00 0.00 C ATOM 139 CG ASP A 12 -3.673 9.688 0.017 1.00 0.00 C ATOM 140 OD1 ASP A 12 -3.635 9.001 1.070 1.00 0.00 O ATOM 141 OD2 ASP A 12 -3.797 10.936 0.047 1.00 0.00 O ATOM 0 H ASP A 12 -4.681 7.242 0.264 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.845 7.317 -2.567 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.389 9.276 -1.652 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.064 9.551 -2.088 1.00 0.00 H new ATOM 146 N CYS A 13 -1.841 7.107 0.097 1.00 0.00 N ATOM 147 CA CYS A 13 -0.849 6.320 0.800 1.00 0.00 C ATOM 148 C CYS A 13 -1.084 6.532 2.291 1.00 0.00 C ATOM 149 O CYS A 13 -1.286 5.565 3.027 1.00 0.00 O ATOM 150 CB CYS A 13 0.581 6.680 0.364 1.00 0.00 C ATOM 151 SG CYS A 13 1.869 5.662 1.155 1.00 0.00 S ATOM 0 H CYS A 13 -2.125 7.939 0.614 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.954 5.262 0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.659 6.572 -0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.768 7.729 0.594 1.00 0.00 H new ATOM 156 N THR A 14 -1.098 7.793 2.740 1.00 0.00 N ATOM 157 CA THR A 14 -1.323 8.143 4.136 1.00 0.00 C ATOM 158 C THR A 14 -2.648 7.569 4.625 1.00 0.00 C ATOM 159 O THR A 14 -2.648 6.860 5.636 1.00 0.00 O ATOM 160 CB THR A 14 -1.248 9.671 4.299 1.00 0.00 C ATOM 161 OG1 THR A 14 0.074 10.082 4.004 1.00 0.00 O ATOM 162 CG2 THR A 14 -1.597 10.143 5.718 1.00 0.00 C ATOM 0 H THR A 14 -0.952 8.601 2.135 1.00 0.00 H new ATOM 0 HA THR A 14 -0.544 7.703 4.758 1.00 0.00 H new ATOM 0 HB THR A 14 -1.980 10.111 3.621 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.143 11.055 4.100 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.526 11.230 5.768 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.613 9.834 5.965 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.900 9.701 6.430 1.00 0.00 H new ATOM 170 N THR A 15 -3.770 7.823 3.934 1.00 0.00 N ATOM 171 CA THR A 15 -5.076 7.524 4.522 1.00 0.00 C ATOM 172 C THR A 15 -5.475 6.060 4.279 1.00 0.00 C ATOM 173 O THR A 15 -6.650 5.707 4.208 1.00 0.00 O ATOM 174 CB THR A 15 -6.063 8.578 3.985 1.00 0.00 C ATOM 175 OG1 THR A 15 -7.125 8.803 4.893 1.00 0.00 O ATOM 176 CG2 THR A 15 -6.629 8.318 2.587 1.00 0.00 C ATOM 0 H THR A 15 -3.798 8.223 2.996 1.00 0.00 H new ATOM 0 HA THR A 15 -5.067 7.601 5.609 1.00 0.00 H new ATOM 0 HB THR A 15 -5.447 9.471 3.886 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.733 9.477 4.525 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.311 9.124 2.315 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.812 8.274 1.866 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.168 7.370 2.583 1.00 0.00 H new ATOM 184 N CYS A 16 -4.478 5.181 4.318 1.00 0.00 N ATOM 185 CA CYS A 16 -4.563 3.742 4.266 1.00 0.00 C ATOM 186 C CYS A 16 -3.439 3.204 5.129 1.00 0.00 C ATOM 187 O CYS A 16 -3.753 2.434 6.026 1.00 0.00 O ATOM 188 CB CYS A 16 -4.501 3.265 2.818 1.00 0.00 C ATOM 189 SG CYS A 16 -6.059 3.599 1.958 1.00 0.00 S ATOM 0 H CYS A 16 -3.510 5.494 4.393 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.511 3.370 4.653 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.682 3.765 2.301 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.289 2.196 2.792 1.00 0.00 H new ATOM 194 N PHE A 17 -2.181 3.635 4.955 1.00 0.00 N ATOM 195 CA PHE A 17 -1.070 3.158 5.782 1.00 0.00 C ATOM 196 C PHE A 17 -1.388 3.268 7.272 1.00 0.00 C ATOM 197 O PHE A 17 -1.104 2.331 8.026 1.00 0.00 O ATOM 198 CB PHE A 17 0.240 3.900 5.458 1.00 0.00 C ATOM 199 CG PHE A 17 1.439 3.355 6.218 1.00 0.00 C ATOM 200 CD1 PHE A 17 1.744 1.991 6.107 1.00 0.00 C ATOM 201 CD2 PHE A 17 2.230 4.168 7.051 1.00 0.00 C ATOM 202 CE1 PHE A 17 2.813 1.418 6.814 1.00 0.00 C ATOM 203 CE2 PHE A 17 3.324 3.605 7.735 1.00 0.00 C ATOM 204 CZ PHE A 17 3.618 2.237 7.611 1.00 0.00 C ATOM 0 H PHE A 17 -1.910 4.316 4.245 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.931 2.104 5.542 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.434 3.831 4.388 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.119 4.958 5.693 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.143 1.367 5.463 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.999 5.217 7.165 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.011 0.359 6.743 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.943 4.231 8.361 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.466 1.818 8.132 1.00 0.00 H new ATOM 214 N ASN A 18 -2.039 4.370 7.675 1.00 0.00 N ATOM 215 CA ASN A 18 -2.515 4.598 9.040 1.00 0.00 C ATOM 216 C ASN A 18 -1.365 4.528 10.040 1.00 0.00 C ATOM 217 O ASN A 18 -1.534 4.116 11.183 1.00 0.00 O ATOM 218 CB ASN A 18 -3.601 3.578 9.400 1.00 0.00 C ATOM 219 CG ASN A 18 -4.666 4.174 10.311 1.00 0.00 C ATOM 220 OD1 ASN A 18 -4.387 4.682 11.396 1.00 0.00 O ATOM 221 ND2 ASN A 18 -5.911 4.179 9.867 1.00 0.00 N ATOM 0 H ASN A 18 -2.252 5.142 7.044 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.943 5.599 9.089 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.070 3.210 8.487 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.143 2.719 9.891 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.650 4.607 10.425 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.133 3.755 8.966 1.00 0.00 H new ATOM 228 N ASN A 19 -0.158 4.865 9.599 1.00 0.00 N ATOM 229 CA ASN A 19 1.073 4.621 10.322 1.00 0.00 C ATOM 230 C ASN A 19 1.211 3.177 10.811 1.00 0.00 C ATOM 231 O ASN A 19 1.192 2.903 12.013 1.00 0.00 O ATOM 232 CB ASN A 19 1.329 5.696 11.373 1.00 0.00 C ATOM 233 CG ASN A 19 2.777 5.652 11.826 1.00 0.00 C ATOM 234 OD1 ASN A 19 3.653 6.098 11.093 1.00 0.00 O ATOM 235 ND2 ASN A 19 3.059 5.148 13.013 1.00 0.00 N ATOM 0 H ASN A 19 -0.011 5.328 8.702 1.00 0.00 H new ATOM 0 HA ASN A 19 1.896 4.718 9.614 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.099 6.679 10.962 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.668 5.545 12.227 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.025 5.123 13.340 1.00 0.00 H new ATOM 0 HD22 ASN A 19 2.311 4.784 13.603 1.00 0.00 H new ATOM 242 N GLY A 20 1.251 2.243 9.859 1.00 0.00 N ATOM 243 CA GLY A 20 1.749 0.894 10.083 1.00 0.00 C ATOM 244 C GLY A 20 0.690 -0.097 10.552 1.00 0.00 C ATOM 245 O GLY A 20 1.015 -1.268 10.757 1.00 0.00 O ATOM 0 H GLY A 20 0.935 2.408 8.904 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.191 0.524 9.158 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.547 0.933 10.824 1.00 0.00 H new ATOM 249 N THR A 21 -0.581 0.301 10.643 1.00 0.00 N ATOM 250 CA THR A 21 -1.645 -0.562 11.156 1.00 0.00 C ATOM 251 C THR A 21 -2.812 -0.756 10.177 1.00 0.00 C ATOM 252 O THR A 21 -3.669 -1.594 10.447 1.00 0.00 O ATOM 253 CB THR A 21 -2.007 -0.168 12.593 1.00 0.00 C ATOM 254 OG1 THR A 21 -2.601 -1.262 13.259 1.00 0.00 O ATOM 255 CG2 THR A 21 -2.942 1.020 12.606 1.00 0.00 C ATOM 0 H THR A 21 -0.900 1.229 10.364 1.00 0.00 H new ATOM 0 HA THR A 21 -1.265 -1.581 11.228 1.00 0.00 H new ATOM 0 HB THR A 21 -1.091 0.113 13.114 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.179 -1.749 12.636 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.185 1.281 13.636 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.459 1.868 12.121 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.857 0.768 12.070 1.00 0.00 H new ATOM 263 N GLY A 22 -2.831 -0.061 9.035 1.00 0.00 N ATOM 264 CA GLY A 22 -3.897 -0.194 8.048 1.00 0.00 C ATOM 265 C GLY A 22 -3.687 -1.363 7.077 1.00 0.00 C ATOM 266 O GLY A 22 -2.889 -2.260 7.369 1.00 0.00 O ATOM 0 H GLY A 22 -2.107 0.608 8.773 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.847 -0.328 8.566 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.972 0.732 7.479 1.00 0.00 H new ATOM 270 N PRO A 23 -4.413 -1.400 5.940 1.00 0.00 N ATOM 271 CA PRO A 23 -4.432 -2.536 5.027 1.00 0.00 C ATOM 272 C PRO A 23 -3.123 -2.634 4.236 1.00 0.00 C ATOM 273 O PRO A 23 -2.378 -3.602 4.399 1.00 0.00 O ATOM 274 CB PRO A 23 -5.653 -2.316 4.136 1.00 0.00 C ATOM 275 CG PRO A 23 -5.870 -0.808 4.118 1.00 0.00 C ATOM 276 CD PRO A 23 -5.241 -0.318 5.415 1.00 0.00 C ATOM 0 HA PRO A 23 -4.507 -3.489 5.551 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.481 -2.701 3.131 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.527 -2.835 4.531 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.398 -0.349 3.249 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.930 -0.560 4.072 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.639 0.573 5.236 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.012 -0.042 6.134 1.00 0.00 H new ATOM 284 N CYS A 24 -2.801 -1.627 3.415 1.00 0.00 N ATOM 285 CA CYS A 24 -1.474 -1.472 2.835 1.00 0.00 C ATOM 286 C CYS A 24 -0.560 -0.992 3.964 1.00 0.00 C ATOM 287 O CYS A 24 -0.323 0.203 4.082 1.00 0.00 O ATOM 288 CB CYS A 24 -1.486 -0.495 1.636 1.00 0.00 C ATOM 289 SG CYS A 24 -1.007 -1.222 0.061 1.00 0.00 S ATOM 0 H CYS A 24 -3.459 -0.899 3.138 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.112 -2.416 2.429 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.488 -0.077 1.537 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.814 0.335 1.856 1.00 0.00 H new ATOM 294 N ALA A 25 -0.109 -1.902 4.833 1.00 0.00 N ATOM 295 CA ALA A 25 0.850 -1.607 5.893 1.00 0.00 C ATOM 296 C ALA A 25 2.098 -2.465 5.773 1.00 0.00 C ATOM 297 O ALA A 25 3.188 -1.915 5.643 1.00 0.00 O ATOM 298 CB ALA A 25 0.212 -1.690 7.270 1.00 0.00 C ATOM 0 H ALA A 25 -0.407 -2.877 4.816 1.00 0.00 H new ATOM 0 HA ALA A 25 1.171 -0.573 5.766 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.959 -1.464 8.031 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.604 -0.970 7.337 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.177 -2.695 7.431 1.00 0.00 H new ATOM 304 N ASN A 26 1.950 -3.795 5.736 1.00 0.00 N ATOM 305 CA ASN A 26 3.099 -4.676 5.496 1.00 0.00 C ATOM 306 C ASN A 26 3.813 -4.295 4.200 1.00 0.00 C ATOM 307 O ASN A 26 5.040 -4.320 4.139 1.00 0.00 O ATOM 308 CB ASN A 26 2.682 -6.150 5.381 1.00 0.00 C ATOM 309 CG ASN A 26 2.340 -6.799 6.706 1.00 0.00 C ATOM 310 OD1 ASN A 26 3.198 -7.381 7.363 1.00 0.00 O ATOM 311 ND2 ASN A 26 1.078 -6.788 7.091 1.00 0.00 N ATOM 0 H ASN A 26 1.061 -4.278 5.867 1.00 0.00 H new ATOM 0 HA ASN A 26 3.761 -4.552 6.353 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.819 -6.222 4.719 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.491 -6.710 4.912 1.00 0.00 H new ATOM 0 HD21 ASN A 26 0.802 -7.268 7.947 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.379 -6.299 6.532 1.00 0.00 H new ATOM 318 N CYS A 27 3.031 -3.865 3.200 1.00 0.00 N ATOM 319 CA CYS A 27 3.514 -3.388 1.915 1.00 0.00 C ATOM 320 C CYS A 27 4.452 -2.181 2.025 1.00 0.00 C ATOM 321 O CYS A 27 4.925 -1.755 0.988 1.00 0.00 O ATOM 322 CB CYS A 27 2.359 -3.174 0.920 1.00 0.00 C ATOM 323 SG CYS A 27 1.277 -4.637 0.851 1.00 0.00 S ATOM 0 H CYS A 27 2.014 -3.842 3.275 1.00 0.00 H new ATOM 0 HA CYS A 27 4.138 -4.182 1.504 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.777 -2.301 1.215 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.762 -2.968 -0.072 1.00 0.00 H new ATOM 328 N LEU A 28 4.741 -1.597 3.195 1.00 0.00 N ATOM 329 CA LEU A 28 5.732 -0.550 3.359 1.00 0.00 C ATOM 330 C LEU A 28 6.998 -1.072 4.015 1.00 0.00 C ATOM 331 O LEU A 28 8.089 -0.787 3.522 1.00 0.00 O ATOM 332 CB LEU A 28 5.135 0.539 4.245 1.00 0.00 C ATOM 333 CG LEU A 28 4.042 1.365 3.569 1.00 0.00 C ATOM 334 CD1 LEU A 28 4.606 2.237 2.453 1.00 0.00 C ATOM 335 CD2 LEU A 28 2.857 0.587 3.003 1.00 0.00 C ATOM 0 H LEU A 28 4.277 -1.852 4.067 1.00 0.00 H new ATOM 0 HA LEU A 28 5.995 -0.165 2.374 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.723 0.077 5.142 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.933 1.207 4.568 1.00 0.00 H new ATOM 0 HG LEU A 28 3.656 1.963 4.394 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.799 2.810 1.996 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.348 2.921 2.865 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.075 1.605 1.699 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.149 1.281 2.549 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.210 -0.116 2.248 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.364 0.040 3.806 1.00 0.00 H new ATOM 347 N ALA A 29 6.867 -1.743 5.161 1.00 0.00 N ATOM 348 CA ALA A 29 8.008 -2.146 5.968 1.00 0.00 C ATOM 349 C ALA A 29 8.688 -3.334 5.295 1.00 0.00 C ATOM 350 O ALA A 29 9.714 -3.171 4.631 1.00 0.00 O ATOM 351 CB ALA A 29 7.564 -2.435 7.405 1.00 0.00 C ATOM 0 H ALA A 29 5.966 -2.019 5.551 1.00 0.00 H new ATOM 0 HA ALA A 29 8.740 -1.342 6.035 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.427 -2.736 7.999 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.121 -1.537 7.837 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.827 -3.238 7.404 1.00 0.00 H new ATOM 357 N GLY A 30 8.109 -4.525 5.421 1.00 0.00 N ATOM 358 CA GLY A 30 8.655 -5.724 4.821 1.00 0.00 C ATOM 359 C GLY A 30 8.178 -5.853 3.386 1.00 0.00 C ATOM 360 O GLY A 30 7.495 -6.831 3.075 1.00 0.00 O ATOM 0 H GLY A 30 7.247 -4.679 5.944 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.744 -5.690 4.849 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.348 -6.599 5.394 1.00 0.00 H new ATOM 364 N TYR A 31 8.534 -4.897 2.511 1.00 0.00 N ATOM 365 CA TYR A 31 7.962 -4.846 1.175 1.00 0.00 C ATOM 366 C TYR A 31 8.933 -5.205 0.031 1.00 0.00 C ATOM 367 O TYR A 31 8.844 -4.610 -1.045 1.00 0.00 O ATOM 368 CB TYR A 31 7.395 -3.417 1.003 1.00 0.00 C ATOM 369 CG TYR A 31 8.267 -2.351 0.355 1.00 0.00 C ATOM 370 CD1 TYR A 31 9.671 -2.358 0.455 1.00 0.00 C ATOM 371 CD2 TYR A 31 7.647 -1.460 -0.532 1.00 0.00 C ATOM 372 CE1 TYR A 31 10.425 -1.463 -0.328 1.00 0.00 C ATOM 373 CE2 TYR A 31 8.385 -0.588 -1.341 1.00 0.00 C ATOM 374 CZ TYR A 31 9.791 -0.598 -1.251 1.00 0.00 C ATOM 375 OH TYR A 31 10.514 0.137 -2.134 1.00 0.00 O ATOM 0 H TYR A 31 9.210 -4.160 2.712 1.00 0.00 H new ATOM 0 HA TYR A 31 7.193 -5.615 1.098 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.479 -3.494 0.417 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.111 -3.054 1.991 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.166 -3.044 1.127 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.569 -1.446 -0.593 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.500 -1.436 -0.223 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.884 0.082 -2.024 1.00 0.00 H new ATOM 0 HH TYR A 31 10.217 1.070 -2.103 1.00 0.00 H new ATOM 385 N PRO A 32 9.687 -6.311 0.056 1.00 0.00 N ATOM 386 CA PRO A 32 10.571 -6.590 -1.060 1.00 0.00 C ATOM 387 C PRO A 32 9.744 -7.040 -2.272 1.00 0.00 C ATOM 388 O PRO A 32 10.097 -6.752 -3.414 1.00 0.00 O ATOM 389 CB PRO A 32 11.556 -7.649 -0.573 1.00 0.00 C ATOM 390 CG PRO A 32 10.858 -8.299 0.620 1.00 0.00 C ATOM 391 CD PRO A 32 9.877 -7.252 1.129 1.00 0.00 C ATOM 0 HA PRO A 32 11.126 -5.712 -1.390 1.00 0.00 H new ATOM 0 HB2 PRO A 32 11.772 -8.379 -1.353 1.00 0.00 H new ATOM 0 HB3 PRO A 32 12.507 -7.203 -0.282 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.341 -9.212 0.324 1.00 0.00 H new ATOM 0 HG3 PRO A 32 11.575 -8.575 1.393 1.00 0.00 H new ATOM 0 HD2 PRO A 32 8.931 -7.713 1.412 1.00 0.00 H new ATOM 0 HD3 PRO A 32 10.267 -6.754 2.017 1.00 0.00 H new ATOM 399 N ALA A 33 8.590 -7.662 -2.010 1.00 0.00 N ATOM 400 CA ALA A 33 7.696 -8.233 -3.005 1.00 0.00 C ATOM 401 C ALA A 33 6.495 -7.333 -3.323 1.00 0.00 C ATOM 402 O ALA A 33 5.672 -7.692 -4.164 1.00 0.00 O ATOM 403 CB ALA A 33 7.235 -9.600 -2.489 1.00 0.00 C ATOM 0 H ALA A 33 8.245 -7.783 -1.058 1.00 0.00 H new ATOM 0 HA ALA A 33 8.238 -8.334 -3.945 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.561 -10.055 -3.215 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.101 -10.245 -2.344 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.714 -9.474 -1.540 1.00 0.00 H new ATOM 409 N GLY A 34 6.356 -6.174 -2.671 1.00 0.00 N ATOM 410 CA GLY A 34 5.138 -5.374 -2.734 1.00 0.00 C ATOM 411 C GLY A 34 4.828 -4.871 -4.141 1.00 0.00 C ATOM 412 O GLY A 34 3.671 -4.910 -4.557 1.00 0.00 O ATOM 0 H GLY A 34 7.087 -5.768 -2.086 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.299 -5.970 -2.374 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.235 -4.521 -2.062 1.00 0.00 H new ATOM 416 N CYS A 35 5.854 -4.480 -4.897 1.00 0.00 N ATOM 417 CA CYS A 35 5.759 -4.088 -6.303 1.00 0.00 C ATOM 418 C CYS A 35 5.251 -5.211 -7.205 1.00 0.00 C ATOM 419 O CYS A 35 4.926 -4.958 -8.362 1.00 0.00 O ATOM 420 CB CYS A 35 7.152 -3.726 -6.809 1.00 0.00 C ATOM 421 SG CYS A 35 8.003 -2.429 -5.870 1.00 0.00 S ATOM 0 H CYS A 35 6.806 -4.426 -4.535 1.00 0.00 H new ATOM 0 HA CYS A 35 5.057 -3.255 -6.345 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.769 -4.624 -6.798 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.072 -3.407 -7.848 1.00 0.00 H new ATOM 426 N SER A 36 5.234 -6.449 -6.714 1.00 0.00 N ATOM 427 CA SER A 36 4.777 -7.616 -7.438 1.00 0.00 C ATOM 428 C SER A 36 3.440 -8.117 -6.868 1.00 0.00 C ATOM 429 O SER A 36 2.745 -8.906 -7.503 1.00 0.00 O ATOM 430 CB SER A 36 5.884 -8.668 -7.359 1.00 0.00 C ATOM 431 OG SER A 36 5.839 -9.561 -8.449 1.00 0.00 O ATOM 0 H SER A 36 5.550 -6.666 -5.769 1.00 0.00 H new ATOM 0 HA SER A 36 4.584 -7.381 -8.485 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.855 -8.173 -7.335 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.788 -9.227 -6.428 1.00 0.00 H new ATOM 0 HG SER A 36 6.562 -10.217 -8.364 1.00 0.00 H new ATOM 437 N ASN A 37 3.059 -7.651 -5.675 1.00 0.00 N ATOM 438 CA ASN A 37 1.768 -7.908 -5.062 1.00 0.00 C ATOM 439 C ASN A 37 0.785 -6.966 -5.737 1.00 0.00 C ATOM 440 O ASN A 37 0.744 -5.802 -5.348 1.00 0.00 O ATOM 441 CB ASN A 37 1.832 -7.644 -3.540 1.00 0.00 C ATOM 442 CG ASN A 37 1.198 -8.786 -2.784 1.00 0.00 C ATOM 443 OD1 ASN A 37 1.854 -9.784 -2.488 1.00 0.00 O ATOM 444 ND2 ASN A 37 -0.078 -8.678 -2.456 1.00 0.00 N ATOM 0 H ASN A 37 3.665 -7.067 -5.098 1.00 0.00 H new ATOM 0 HA ASN A 37 1.464 -8.947 -5.189 1.00 0.00 H new ATOM 0 HB2 ASN A 37 2.869 -7.524 -3.228 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.318 -6.712 -3.304 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.539 -9.432 -1.947 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.601 -7.841 -2.712 1.00 0.00 H new ATOM 451 N SER A 38 0.040 -7.387 -6.760 1.00 0.00 N ATOM 452 CA SER A 38 -0.804 -6.499 -7.563 1.00 0.00 C ATOM 453 C SER A 38 -1.720 -5.639 -6.673 1.00 0.00 C ATOM 454 O SER A 38 -1.902 -4.454 -6.965 1.00 0.00 O ATOM 455 CB SER A 38 -1.614 -7.349 -8.553 1.00 0.00 C ATOM 456 OG SER A 38 -2.157 -6.550 -9.589 1.00 0.00 O ATOM 0 H SER A 38 0.005 -8.362 -7.058 1.00 0.00 H new ATOM 0 HA SER A 38 -0.174 -5.805 -8.119 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.975 -8.120 -8.982 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.419 -7.860 -8.024 1.00 0.00 H new ATOM 0 HG SER A 38 -2.666 -7.116 -10.206 1.00 0.00 H new ATOM 462 N ASP A 39 -2.223 -6.186 -5.559 1.00 0.00 N ATOM 463 CA ASP A 39 -3.056 -5.450 -4.600 1.00 0.00 C ATOM 464 C ASP A 39 -2.318 -4.268 -3.958 1.00 0.00 C ATOM 465 O ASP A 39 -2.926 -3.225 -3.736 1.00 0.00 O ATOM 466 CB ASP A 39 -3.592 -6.406 -3.525 1.00 0.00 C ATOM 467 CG ASP A 39 -4.361 -5.694 -2.403 1.00 0.00 C ATOM 468 OD1 ASP A 39 -5.501 -5.230 -2.615 1.00 0.00 O ATOM 469 OD2 ASP A 39 -3.842 -5.668 -1.264 1.00 0.00 O ATOM 0 H ASP A 39 -2.062 -7.158 -5.296 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.892 -5.027 -5.157 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -4.247 -7.139 -3.996 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.758 -6.957 -3.091 1.00 0.00 H new ATOM 474 N CYS A 40 -1.005 -4.375 -3.724 1.00 0.00 N ATOM 475 CA CYS A 40 -0.166 -3.315 -3.154 1.00 0.00 C ATOM 476 C CYS A 40 0.606 -2.540 -4.220 1.00 0.00 C ATOM 477 O CYS A 40 1.149 -1.484 -3.919 1.00 0.00 O ATOM 478 CB CYS A 40 0.797 -3.894 -2.100 1.00 0.00 C ATOM 479 SG CYS A 40 -0.109 -4.288 -0.582 1.00 0.00 S ATOM 0 H CYS A 40 -0.482 -5.226 -3.932 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.837 -2.605 -2.671 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.278 -4.791 -2.489 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.588 -3.176 -1.885 1.00 0.00 H new ATOM 484 N THR A 41 0.655 -3.034 -5.450 1.00 0.00 N ATOM 485 CA THR A 41 1.507 -2.526 -6.502 1.00 0.00 C ATOM 486 C THR A 41 1.148 -1.082 -6.829 1.00 0.00 C ATOM 487 O THR A 41 2.031 -0.240 -6.760 1.00 0.00 O ATOM 488 CB THR A 41 1.369 -3.474 -7.692 1.00 0.00 C ATOM 489 OG1 THR A 41 1.999 -4.703 -7.392 1.00 0.00 O ATOM 490 CG2 THR A 41 1.960 -3.003 -9.005 1.00 0.00 C ATOM 0 H THR A 41 0.082 -3.824 -5.746 1.00 0.00 H new ATOM 0 HA THR A 41 2.553 -2.499 -6.198 1.00 0.00 H new ATOM 0 HB THR A 41 0.291 -3.546 -7.837 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.830 -4.937 -6.456 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.798 -3.762 -9.770 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.478 -2.074 -9.308 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.030 -2.834 -8.883 1.00 0.00 H new ATOM 498 N ALA A 42 -0.105 -0.755 -7.171 1.00 0.00 N ATOM 499 CA ALA A 42 -0.424 0.618 -7.562 1.00 0.00 C ATOM 500 C ALA A 42 -0.264 1.580 -6.380 1.00 0.00 C ATOM 501 O ALA A 42 0.210 2.695 -6.578 1.00 0.00 O ATOM 502 CB ALA A 42 -1.813 0.710 -8.192 1.00 0.00 C ATOM 0 H ALA A 42 -0.892 -1.404 -7.185 1.00 0.00 H new ATOM 0 HA ALA A 42 0.291 0.924 -8.326 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.018 1.744 -8.471 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.852 0.080 -9.080 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.561 0.372 -7.475 1.00 0.00 H new ATOM 508 N PHE A 43 -0.569 1.148 -5.151 1.00 0.00 N ATOM 509 CA PHE A 43 -0.270 1.921 -3.948 1.00 0.00 C ATOM 510 C PHE A 43 1.217 2.257 -3.926 1.00 0.00 C ATOM 511 O PHE A 43 1.590 3.424 -3.843 1.00 0.00 O ATOM 512 CB PHE A 43 -0.713 1.155 -2.690 1.00 0.00 C ATOM 513 CG PHE A 43 -0.317 1.749 -1.349 1.00 0.00 C ATOM 514 CD1 PHE A 43 1.006 1.630 -0.898 1.00 0.00 C ATOM 515 CD2 PHE A 43 -1.272 2.315 -0.491 1.00 0.00 C ATOM 516 CE1 PHE A 43 1.396 2.134 0.347 1.00 0.00 C ATOM 517 CE2 PHE A 43 -0.902 2.777 0.783 1.00 0.00 C ATOM 518 CZ PHE A 43 0.438 2.700 1.195 1.00 0.00 C ATOM 0 H PHE A 43 -1.028 0.256 -4.966 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.830 2.856 -3.958 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.799 1.064 -2.713 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.307 0.145 -2.747 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.737 1.140 -1.524 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.300 2.396 -0.813 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.431 2.087 0.652 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.648 3.191 1.445 1.00 0.00 H new ATOM 0 HZ PHE A 43 0.729 3.077 2.164 1.00 0.00 H new ATOM 528 N LEU A 44 2.083 1.246 -3.985 1.00 0.00 N ATOM 529 CA LEU A 44 3.516 1.460 -3.890 1.00 0.00 C ATOM 530 C LEU A 44 4.111 2.175 -5.100 1.00 0.00 C ATOM 531 O LEU A 44 5.087 2.908 -4.954 1.00 0.00 O ATOM 532 CB LEU A 44 4.209 0.119 -3.675 1.00 0.00 C ATOM 533 CG LEU A 44 3.824 -0.558 -2.347 1.00 0.00 C ATOM 534 CD1 LEU A 44 4.443 -1.951 -2.355 1.00 0.00 C ATOM 535 CD2 LEU A 44 4.206 0.254 -1.101 1.00 0.00 C ATOM 0 H LEU A 44 1.810 0.270 -4.099 1.00 0.00 H new ATOM 0 HA LEU A 44 3.685 2.122 -3.040 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.960 -0.548 -4.501 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.289 0.267 -3.700 1.00 0.00 H new ATOM 0 HG LEU A 44 2.738 -0.624 -2.279 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.193 -2.466 -1.427 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.053 -2.517 -3.201 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.526 -1.867 -2.442 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.902 -0.289 -0.206 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.285 0.408 -1.084 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.702 1.220 -1.128 1.00 0.00 H new ATOM 547 N SER A 45 3.522 2.024 -6.275 1.00 0.00 N ATOM 548 CA SER A 45 3.850 2.747 -7.476 1.00 0.00 C ATOM 549 C SER A 45 3.626 4.247 -7.237 1.00 0.00 C ATOM 550 O SER A 45 4.468 5.049 -7.641 1.00 0.00 O ATOM 551 CB SER A 45 2.938 2.165 -8.552 1.00 0.00 C ATOM 552 OG SER A 45 3.366 0.874 -8.955 1.00 0.00 O ATOM 0 H SER A 45 2.763 1.357 -6.416 1.00 0.00 H new ATOM 0 HA SER A 45 4.892 2.647 -7.781 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.917 2.109 -8.174 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.922 2.830 -9.415 1.00 0.00 H new ATOM 0 HG SER A 45 3.040 0.207 -8.315 1.00 0.00 H new ATOM 558 N GLN A 46 2.566 4.647 -6.517 1.00 0.00 N ATOM 559 CA GLN A 46 2.467 6.005 -5.990 1.00 0.00 C ATOM 560 C GLN A 46 3.551 6.195 -4.912 1.00 0.00 C ATOM 561 O GLN A 46 4.524 6.912 -5.155 1.00 0.00 O ATOM 562 CB GLN A 46 1.049 6.333 -5.474 1.00 0.00 C ATOM 563 CG GLN A 46 -0.115 6.113 -6.461 1.00 0.00 C ATOM 564 CD GLN A 46 -0.089 6.958 -7.735 1.00 0.00 C ATOM 565 OE1 GLN A 46 0.581 7.980 -7.840 1.00 0.00 O ATOM 566 NE2 GLN A 46 -0.808 6.547 -8.769 1.00 0.00 N ATOM 0 H GLN A 46 1.772 4.048 -6.291 1.00 0.00 H new ATOM 0 HA GLN A 46 2.643 6.717 -6.796 1.00 0.00 H new ATOM 0 HB2 GLN A 46 0.862 5.728 -4.587 1.00 0.00 H new ATOM 0 HB3 GLN A 46 1.035 7.376 -5.158 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -0.127 5.061 -6.748 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -1.050 6.311 -5.937 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -1.369 5.699 -8.695 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -0.800 7.079 -9.639 1.00 0.00 H new ATOM 575 N CYS A 47 3.429 5.537 -3.750 1.00 0.00 N ATOM 576 CA CYS A 47 4.142 5.903 -2.524 1.00 0.00 C ATOM 577 C CYS A 47 5.667 5.804 -2.641 1.00 0.00 C ATOM 578 O CYS A 47 6.378 6.705 -2.199 1.00 0.00 O ATOM 579 CB CYS A 47 3.636 5.100 -1.306 1.00 0.00 C ATOM 580 SG CYS A 47 3.613 6.119 0.201 1.00 0.00 S ATOM 0 H CYS A 47 2.823 4.724 -3.637 1.00 0.00 H new ATOM 0 HA CYS A 47 3.914 6.957 -2.367 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.633 4.724 -1.508 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.276 4.232 -1.150 1.00 0.00 H new ATOM 585 N TYR A 48 6.200 4.736 -3.227 1.00 0.00 N ATOM 586 CA TYR A 48 7.638 4.536 -3.419 1.00 0.00 C ATOM 587 C TYR A 48 8.131 5.015 -4.785 1.00 0.00 C ATOM 588 O TYR A 48 9.339 5.121 -4.986 1.00 0.00 O ATOM 589 CB TYR A 48 7.988 3.068 -3.244 1.00 0.00 C ATOM 590 CG TYR A 48 8.194 2.739 -1.787 1.00 0.00 C ATOM 591 CD1 TYR A 48 9.470 2.842 -1.203 1.00 0.00 C ATOM 592 CD2 TYR A 48 7.103 2.305 -1.025 1.00 0.00 C ATOM 593 CE1 TYR A 48 9.680 2.407 0.115 1.00 0.00 C ATOM 594 CE2 TYR A 48 7.318 1.813 0.267 1.00 0.00 C ATOM 595 CZ TYR A 48 8.611 1.843 0.837 1.00 0.00 C ATOM 596 OH TYR A 48 8.834 1.356 2.087 1.00 0.00 O ATOM 0 H TYR A 48 5.635 3.968 -3.590 1.00 0.00 H new ATOM 0 HA TYR A 48 8.140 5.140 -2.663 1.00 0.00 H new ATOM 0 HB2 TYR A 48 7.190 2.448 -3.653 1.00 0.00 H new ATOM 0 HB3 TYR A 48 8.893 2.835 -3.806 1.00 0.00 H new ATOM 0 HD1 TYR A 48 10.290 3.257 -1.770 1.00 0.00 H new ATOM 0 HD2 TYR A 48 6.103 2.350 -1.431 1.00 0.00 H new ATOM 0 HE1 TYR A 48 10.654 2.504 0.572 1.00 0.00 H new ATOM 0 HE2 TYR A 48 6.491 1.408 0.832 1.00 0.00 H new ATOM 0 HH TYR A 48 8.374 0.497 2.190 1.00 0.00 H new ATOM 606 N GLY A 49 7.223 5.212 -5.741 1.00 0.00 N ATOM 607 CA GLY A 49 7.568 5.317 -7.152 1.00 0.00 C ATOM 608 C GLY A 49 7.684 3.938 -7.816 1.00 0.00 C ATOM 609 O GLY A 49 7.789 3.863 -9.037 1.00 0.00 O ATOM 0 H GLY A 49 6.224 5.303 -5.554 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.810 5.906 -7.668 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.513 5.851 -7.256 1.00 0.00 H new ATOM 613 N GLY A 50 7.614 2.851 -7.036 1.00 0.00 N ATOM 614 CA GLY A 50 7.795 1.481 -7.491 1.00 0.00 C ATOM 615 C GLY A 50 9.277 1.099 -7.462 1.00 0.00 C ATOM 616 O GLY A 50 10.043 1.557 -8.309 1.00 0.00 O ATOM 0 H GLY A 50 7.423 2.912 -6.036 1.00 0.00 H new ATOM 0 HA2 GLY A 50 7.226 0.802 -6.856 1.00 0.00 H new ATOM 0 HA3 GLY A 50 7.405 1.373 -8.503 1.00 0.00 H new ATOM 620 N CYS A 51 9.633 0.250 -6.490 1.00 0.00 N ATOM 621 CA CYS A 51 10.971 -0.160 -6.069 1.00 0.00 C ATOM 622 C CYS A 51 11.993 -0.258 -7.202 1.00 0.00 C ATOM 623 O CYS A 51 12.776 0.698 -7.362 1.00 0.00 O ATOM 624 CB CYS A 51 10.876 -1.478 -5.284 1.00 0.00 C ATOM 625 SG CYS A 51 9.986 -2.869 -6.054 1.00 0.00 S ATOM 626 OXT CYS A 51 12.075 -1.298 -7.895 1.00 0.00 O ATOM 0 H CYS A 51 8.918 -0.210 -5.926 1.00 0.00 H new ATOM 0 HA CYS A 51 11.354 0.634 -5.427 1.00 0.00 H new ATOM 0 HB2 CYS A 51 11.891 -1.811 -5.066 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.398 -1.264 -4.328 1.00 0.00 H new TER 631 CYS A 51