8 1027 1026 0 168 6.631 7.333 123.812 3 U 6.170e+02 0.00e+00 m 0 1028 1025 1026 0 169 6.631 2.601 123.812 3 U 8.210e+02 0.00e+00 m 0 1028 335 1026 0 170 6.631 2.066 123.812 3 U 4.280e+02 0.00e+00 m 0 1028 389 1026 0 171 6.631 1.277 123.812 4 U 6.550e+02 0.00e+00 m 0 0 0 0 0 172 6.631 0.996 123.812 4 U 6.270e+02 0.00e+00 m 0 0 0 0 0 173 6.631 0.819 123.812 3 U 4.311e+03 0.00e+00 m 0 1028 400 1026 0 174 6.631 0.633 123.812 3 U 2.357e+03 0.00e+00 m 0 1028 900 1026 0 175 6.631 0.061 123.812 3 U 7.700e+02 0.00e+00 m 0 1028 1045 1026 0 176 7.057 7.911 132.955 3 U 9.230e+02 0.00e+00 m 0 1091 1084 1095 0 177 7.057 8.452 132.955 3 U 7.740e+02 0.00e+00 m 0 1091 1107 1095 0 178 7.057 6.759 132.955 3 U 4.133e+04 0.00e+00 m 0 1091 1092 1095 0 180 7.057 4.203 132.955 3 U 2.912e+03 0.00e+00 m 0 1091 1086 1095 0 181 7.057 3.879 132.955 3 U 1.227e+03 0.00e+00 m 0 1091 1109 1095 0 182 7.057 3.609 132.955 3 U 1.311e+03 0.00e+00 m 0 1091 1033 1095 0 183 7.057 3.280 132.955 3 U 5.841e+03 0.00e+00 m 0 1091 1090 1095 0 184 7.057 1.867 132.955 3 U 1.739e+03 0.00e+00 m 0 1091 1115 1095 0 185 7.057 1.178 132.955 3 U 1.113e+03 0.00e+00 m 0 1091 1172 1095 0 186 7.057 0.814 132.955 3 U 4.414e+03 0.00e+00 m 0 1091 1117 1095 0 187 7.057 0.526 132.955 4 U 1.548e+03 0.00e+00 m 0 0 0 0 0 188 7.057 0.076 132.955 1 U 6.630e+02 0.00e+00 m 0 1091 1045 1095 0 # Number of dimensions 3 #INAME 1 1H #INAME 2 1H #INAME 3 13C 3 6.949 6.949 113.720 1 U 4.088e+04 0.00e+00 m 0 1027 1027 1023 0 5 7.330 7.330 121.013 1 U 2.744e+04 0.00e+00 m 0 1025 1025 1022 0 6 7.052 7.052 119.956 1 U 1.697e+05 0.00e+00 m 0 300 300 296 0 11 6.631 6.631 123.812 1 U 3.568e+04 0.00e+00 m 0 1028 1028 1026 0 12 6.572 6.572 121.713 1 U 1.647e+04 0.00e+00 m 0 1021 1021 1017 0 14 6.772 6.772 118.338 1 U 3.265e+05 0.00e+00 m 0 112 112 117 0 16 7.642 7.642 128.405 1 U 8.523e+04 0.00e+00 m 0 1020 1020 1015 0 18 7.851 7.851 138.503 1 U 1.915e+05 0.00e+00 m 0 301 301 298 0 19 7.632 7.632 138.577 1 U 1.766e+05 0.00e+00 m 0 443 443 440 0 21 7.249 7.249 129.771 1 U 8.420e+04 0.00e+00 m 0 233 233 232 0 22 7.274 7.274 131.530 1 U 1.413e+05 0.00e+00 m 0 248 248 253 0 24 7.160 7.160 132.275 1 U 1.884e+05 0.00e+00 m 0 224 224 228 0 25 6.967 6.967 131.888 1 U 7.653e+04 0.00e+00 m 0 247 247 251 0 27 7.067 7.067 133.298 1 U 3.404e+05 0.00e+00 m 0 111 111 115 0 29 7.057 7.057 132.955 1 U 2.512e+05 0.00e+00 m 0 1091 1091 1095 0 31 7.208 7.208 130.151 1 U 4.994e+04 0.00e+00 m 0 256 256 255 0 32 6.845 6.845 120.304 1 U 8.792e+04 0.00e+00 m 0 442 442 438 0 33 7.283 7.283 132.754 1 U 2.275e+04 0.00e+00 m 0 225 225 230 0 34 6.761 6.761 118.329 1 U 2.451e+05 0.00e+00 m 0 1092 1092 1097 0 35 7.274 6.965 131.530 3 U 1.691e+04 0.00e+00 m 0 248 247 253 0 36 7.274 4.811 131.530 3 U 3.590e+02 0.00e+00 m 0 248 242 253 0 37 7.274 3.569 131.530 3 U 7.470e+02 0.00e+00 m 0 248 909 253 0 38 7.274 3.063 131.530 3 U 7.770e+02 0.00e+00 m 0 248 221 253 0 39 7.274 2.838 131.530 3 U 1.458e+03 0.00e+00 m 0 248 244 253 0 40 7.274 2.776 131.530 3 U 1.576e+03 0.00e+00 m 0 248 222 253 0 41 7.274 2.725 131.530 3 U 9.540e+02 0.00e+00 m 0 248 245 253 0 42 7.274 2.236 131.530 3 U 7.760e+02 0.00e+00 m 0 248 912 253 0 43 7.274 0.819 131.530 4 U 2.280e+02 0.00e+00 m 0 0 0 0 0 44 7.160 4.484 132.275 3 U 2.747e+03 0.00e+00 m 0 224 219 228 0 45 7.160 3.069 132.275 3 U 3.430e+03 0.00e+00 m 0 224 221 228 0 46 7.160 2.775 132.275 3 U 4.124e+03 0.00e+00 m 0 224 222 228 0 47 7.160 2.241 132.275 4 U 3.310e+02 0.00e+00 m 0 0 0 0 0 48 7.160 2.079 132.275 3 U 4.620e+02 0.00e+00 m 0 224 267 228 0 49 7.160 1.958 132.275 3 U 4.480e+02 0.00e+00 m 0 224 268 228 0 50 7.160 1.478 132.275 3 U 1.157e+03 0.00e+00 m 0 224 194 228 0 51 7.160 1.195 132.275 4 U 3.510e+02 0.00e+00 m 0 0 0 0 0 52 7.160 0.819 132.275 4 U 3.450e+02 0.00e+00 m 0 0 0 0 0 53 7.160 8.280 132.275 3 U 4.770e+02 0.00e+00 m 0 224 240 228 0 54 6.967 7.267 131.888 3 U 2.253e+04 0.00e+00 m 0 247 248 251 0 55 6.967 7.746 131.888 3 U 4.870e+02 0.00e+00 m 0 247 907 251 0 56 6.967 8.298 131.888 3 U 8.250e+02 0.00e+00 m 0 247 240 251 0 57 6.967 8.869 131.888 3 U 5.930e+02 0.00e+00 m 0 247 263 251 0 58 6.967 4.796 131.888 3 U 1.113e+03 0.00e+00 m 0 247 242 251 0 59 6.967 4.492 131.888 3 U 1.068e+03 0.00e+00 m 0 247 219 251 0 60 6.967 3.562 131.888 3 U 1.411e+03 0.00e+00 m 0 247 909 251 0 61 6.967 3.295 131.888 3 U 5.210e+02 0.00e+00 m 0 247 929 251 0 62 6.967 3.009 131.888 4 U 1.548e+03 0.00e+00 m 0 0 0 0 0 63 6.967 2.776 131.888 3 U 4.272e+03 0.00e+00 m 0 247 222 251 0 64 6.967 2.819 131.888 3 U 3.510e+03 0.00e+00 m 0 247 244 251 0 65 6.967 2.734 131.888 3 U 3.265e+03 0.00e+00 m 0 247 245 251 0 66 6.967 2.245 131.888 3 U 1.093e+03 0.00e+00 m 0 247 912 251 0 67 6.967 1.772 131.888 4 U 3.950e+02 0.00e+00 m 0 0 0 0 0 68 6.967 1.470 131.888 4 U 2.980e+02 0.00e+00 m 0 0 0 0 0 69 6.967 0.816 131.888 4 U 3.510e+02 0.00e+00 m 0 0 0 0 0 70 7.067 6.753 133.298 3 U 5.129e+04 0.00e+00 m 0 111 112 115 0 71 7.067 7.909 133.298 3 U 8.340e+02 0.00e+00 m 0 0 0 0 0 72 7.067 8.450 133.298 3 U 6.320e+02 0.00e+00 m 0 0 0 0 0 73 7.067 4.492 133.298 3 U 3.402e+03 0.00e+00 m 0 111 106 115 0 75 7.067 3.884 133.298 3 U 1.117e+03 0.00e+00 m 0 0 0 0 0 76 7.067 3.605 133.298 3 U 1.148e+03 0.00e+00 m 0 0 0 0 0 78 7.067 3.281 133.298 3 U 5.246e+03 0.00e+00 m 0 0 0 0 0 79 7.067 3.007 133.298 3 U 5.568e+03 0.00e+00 m 0 111 108 115 0 80 7.067 2.897 133.298 3 U 5.278e+03 0.00e+00 m 0 111 109 115 0 81 7.067 2.713 133.298 4 U 1.080e+03 0.00e+00 m 0 0 0 0 0 84 7.067 1.483 133.298 3 U 1.215e+03 0.00e+00 m 0 111 137 115 0 88 7.067 0.059 133.298 3 U 5.650e+02 0.00e+00 m 0 0 0 0 0 89 6.761 4.273 118.329 4 U 8.930e+02 0.00e+00 m 0 0 0 0 0 90 6.761 3.611 118.329 4 U 4.640e+02 0.00e+00 m 0 0 0 0 0 91 6.761 3.257 118.329 3 U 1.070e+03 0.00e+00 m 0 1092 1090 1097 0 92 6.761 1.179 118.329 3 U 1.891e+03 0.00e+00 m 0 1092 1172 1097 0 93 6.761 0.789 118.329 3 U 3.317e+03 0.00e+00 m 0 1092 1117 1097 0 94 6.761 0.526 118.329 4 U 1.275e+03 0.00e+00 m 0 0 0 0 0 95 6.772 4.827 118.338 4 U 4.100e+02 0.00e+00 m 0 0 0 0 0 96 6.772 4.482 118.338 4 U 5.600e+02 0.00e+00 m 0 0 0 0 0 97 6.772 3.847 118.338 3 U 6.020e+02 0.00e+00 m 0 0 0 0 0 98 6.772 2.994 118.338 3 U 9.950e+02 0.00e+00 m 0 112 108 117 0 99 6.772 2.867 118.338 3 U 1.008e+03 0.00e+00 m 0 112 109 117 0 100 6.772 2.712 118.338 4 U 9.130e+02 0.00e+00 m 0 0 0 0 0 101 6.772 2.041 118.338 3 U 3.360e+02 0.00e+00 m 0 0 0 0 0 102 6.772 1.506 118.338 4 U 1.315e+03 0.00e+00 m 0 0 0 0 0 103 7.052 4.720 119.956 4 U 5.160e+02 0.00e+00 m 0 0 0 0 0 104 7.052 8.751 119.956 4 U 2.800e+02 0.00e+00 m 0 0 0 0 0 105 7.052 3.817 119.956 3 U 5.320e+02 0.00e+00 m 0 300 281 296 0 106 7.052 3.662 119.956 3 U 8.540e+02 0.00e+00 m 0 300 282 296 0 107 7.052 3.129 119.956 3 U 1.928e+03 0.00e+00 m 0 300 292 296 0 108 7.052 0.937 119.956 4 U 3.190e+02 0.00e+00 m 0 0 0 0 0 109 7.851 4.782 138.503 3 U 4.260e+02 0.00e+00 m 0 301 289 298 0 110 6.845 7.636 120.304 3 U 3.780e+02 0.00e+00 m 0 442 443 438 0 111 6.845 7.740 120.304 3 U 3.890e+02 0.00e+00 m 0 442 429 438 0 112 6.845 4.607 120.304 3 U 7.070e+02 0.00e+00 m 0 442 431 438 0 113 6.845 3.067 120.304 3 U 1.707e+03 0.00e+00 m 0 442 434 438 0 114 6.845 2.844 120.304 3 U 7.100e+02 0.00e+00 m 0 442 479 438 0 115 6.845 1.531 120.304 3 U 1.560e+03 0.00e+00 m 0 442 417 438 0 116 6.845 1.294 120.304 3 U 5.360e+02 0.00e+00 m 0 442 688 438 0 117 6.845 1.126 120.304 3 U 7.360e+02 0.00e+00 m 0 442 413 438 0 118 6.845 0.820 120.304 3 U 2.750e+02 0.00e+00 m 0 442 400 438 0 119 7.632 4.732 138.577 4 U 3.990e+02 0.00e+00 m 0 0 0 0 0 120 7.632 4.610 138.577 3 U 4.030e+02 0.00e+00 m 0 443 463 440 0 121 7.632 3.064 138.577 3 U 6.990e+02 0.00e+00 m 0 0 0 0 0 122 7.632 2.845 138.577 3 U 7.370e+02 0.00e+00 m 0 443 479 440 0 123 7.632 1.646 138.577 3 U 2.221e+03 0.00e+00 m 0 443 471 440 0 124 7.632 1.287 138.577 3 U 7.800e+02 0.00e+00 m 0 443 475 440 0 126 7.642 10.284 128.405 3 U 6.242e+03 0.00e+00 m 0 1020 1024 1015 0 127 7.642 4.608 128.405 3 U 7.040e+02 0.00e+00 m 0 1020 0 1015 0 128 7.642 4.355 128.405 3 U 8.130e+02 0.00e+00 m 0 1020 325 1015 0 129 7.642 4.004 128.405 3 U 4.520e+02 0.00e+00 m 0 1020 961 1015 0 130 7.642 3.601 128.405 3 U 2.110e+03 0.00e+00 m 0 1020 0 1015 0 131 7.642 3.250 128.405 3 U 4.243e+03 0.00e+00 m 0 1020 1012 1015 0 132 7.642 2.628 128.405 4 U 2.960e+02 0.00e+00 m 0 0 0 0 0 133 7.642 1.965 128.405 3 U 6.170e+02 0.00e+00 m 0 1020 987 1015 0 134 7.642 1.732 128.405 3 U 4.280e+02 0.00e+00 m 0 1020 967 1015 0 135 7.642 1.217 128.405 3 U 7.590e+02 0.00e+00 m 0 1020 963 1015 0 136 7.642 0.996 128.405 3 U 4.749e+03 0.00e+00 m 0 1020 964 1015 0 137 7.642 0.640 128.405 3 U 2.030e+02 0.00e+00 m 0 1020 900 1015 0 138 6.572 6.949 121.713 3 U 4.550e+02 0.00e+00 m 0 1021 1027 1017 0 139 6.572 7.321 121.713 3 U 3.533e+03 0.00e+00 m 0 1021 1025 1017 0 140 6.572 3.610 121.713 3 U 4.990e+02 0.00e+00 m 0 1021 1011 1017 0 141 6.572 3.270 121.713 3 U 3.900e+02 0.00e+00 m 0 1021 1012 1017 0 142 6.572 2.644 121.713 3 U 4.890e+02 0.00e+00 m 0 1021 347 1017 0 143 6.572 1.278 121.713 4 U 2.670e+02 0.00e+00 m 0 0 0 0 0 144 6.572 0.824 121.713 3 U 1.191e+03 0.00e+00 m 0 1021 342 1017 0 145 6.572 0.557 121.713 3 U 8.270e+02 0.00e+00 m 0 0 0 0 0 146 6.572 0.049 121.713 4 U 5.530e+02 0.00e+00 m 0 0 0 0 0 147 7.330 6.564 121.013 3 U 4.431e+03 0.00e+00 m 0 1025 1021 1022 0 148 7.330 4.612 121.013 4 U 3.970e+02 0.00e+00 m 0 0 0 0 0 149 7.330 3.605 121.013 3 U 3.141e+03 0.00e+00 m 0 0 0 0 0 150 7.330 3.256 121.013 4 U 1.815e+03 0.00e+00 m 0 0 0 0 0 151 7.330 2.657 121.013 3 U 8.620e+02 0.00e+00 m 0 1025 347 1022 0 152 7.330 0.999 121.013 4 U 4.780e+02 0.00e+00 m 0 0 0 0 0 153 7.330 0.817 121.013 3 U 7.710e+02 0.00e+00 m 0 1025 342 1022 0 154 7.330 0.585 121.013 3 U 5.420e+02 0.00e+00 m 0 1025 1042 1022 0 155 7.330 0.302 121.013 3 U 3.430e+02 0.00e+00 m 0 1025 338 1022 0 156 7.330 0.057 121.013 3 U 5.550e+02 0.00e+00 m 0 1025 1045 1022 0 157 6.949 6.618 113.720 3 U 8.248e+03 0.00e+00 m 0 1027 1028 1023 0 158 6.949 10.287 113.720 3 U 1.914e+03 0.00e+00 m 0 1027 1024 1023 0 159 6.949 4.367 113.720 3 U 4.570e+02 0.00e+00 m 0 1027 325 1023 0 160 6.949 2.602 113.720 3 U 1.066e+03 0.00e+00 m 0 1027 335 1023 0 161 6.949 1.931 113.720 3 U 8.360e+02 0.00e+00 m 0 1027 309 1023 0 162 6.949 1.268 113.720 3 U 4.940e+02 0.00e+00 m 0 1027 897 1023 0 163 6.949 0.998 113.720 3 U 2.045e+03 0.00e+00 m 0 1027 968 1023 0 164 6.949 0.826 113.720 3 U 5.174e+03 0.00e+00 m 0 1027 400 1023 0 165 6.949 0.643 113.720 3 U 3.249e+03 0.00e+00 m 0 1027 900 1023 0 166 6.949 0.053 113.720 4 U 4.820e+02 0.00e+00 m 0 0 0 0 0 167 6.631 6.948 123.812 3 U 4.857e+03 0.00e+00 m 0 1028 1027 1026 0 168 6.631 7.333 123.812 3 U 6.170e+02 0.00e+00 m 0 1028 1025 1026 0 169 6.631 2.601 123.812 3 U 8.210e+02 0.00e+00 m 0 1028 335 1026 0 170 6.631 2.066 123.812 3 U 4.280e+02 0.00e+00 m 0 1028 389 1026 0 171 6.631 1.277 123.812 4 U 6.550e+02 0.00e+00 m 0 0 0 0 0 172 6.631 0.996 123.812 4 U 6.270e+02 0.00e+00 m 0 0 0 0 0 173 6.631 0.819 123.812 3 U 4.311e+03 0.00e+00 m 0 1028 400 1026 0 174 6.631 0.633 123.812 3 U 2.357e+03 0.00e+00 m 0 1028 900 1026 0 175 6.631 0.061 123.812 3 U 7.700e+02 0.00e+00 m 0 1028 1045 1026 0 176 7.057 7.911 132.955 3 U 9.230e+02 0.00e+00 m 0 1091 1084 1095 0 177 7.057 8.452 132.955 3 U 7.740e+02 0.00e+00 m 0 1091 1107 1095 0 178 7.057 6.759 132.955 3 U 4.133e+04 0.00e+00 m 0 1091 1092 1095 0 180 7.057 4.203 132.955 3 U 2.912e+03 0.00e+00 m 0 1091 1086 1095 0 181 7.057 3.879 132.955 3 U 1.227e+03 0.00e+00 m 0 1091 1109 1095 0 182 7.057 3.609 132.955 3 U 1.311e+03 0.00e+00 m 0 1091 1033 1095 0 183 7.057 3.280 132.955 3 U 5.841e+03 0.00e+00 m 0 1091 1090 1095 0 184 7.057 1.867 132.955 3 U 1.739e+03 0.00e+00 m 0 1091 1115 1095 0 185 7.057 1.178 132.955 3 U 1.113e+03 0.00e+00 m 0 1091 1172 1095 0 186 7.057 0.814 132.955 3 U 4.414e+03 0.00e+00 m 0 1091 1117 1095 0 187 7.057 0.526 132.955 4 U 1.548e+03 0.00e+00 m 0 0 0 0 0 188 7.057 0.076 132.955 1 U 6.630e+02 0.00e+00 m 0 1091 1045 1095 0 ___________________________________________________________________ CYANA 1.0.6 (pgi) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ cyana> - csdf1a: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - csdf1a: read seq ./sdf1a.seq Sequence file "./sdf1a.seq" read, 68 residues. - csdf1a: read prot ./sdf1a.prot Chemical shift list "./sdf1a.prot" read, 772 chemical shifts. - csdf1a: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - csdf1a: read peaks ./c13no_ed.peaks assigned integrated Peak list "./c13no_ed.peaks" read, 1837 peaks, 1837 assignments. - csdf1a: peak set volume=abs(volume) Volume of 1837 peaks set. - csdf1a: caliba bb=1.1E+07 dmax=5.5 Calibration class: backbone 442 of 1837 peaks, 442 of 1837 assignments selected. Calibration function: 1.10E+07 * 1/d**6 371 upper limits added, 0 at lower, 2 at upper limit, average 3.47 A. Calibration class: side-chain 973 of 1837 peaks, 973 of 1837 assignments selected. 973 of 1837 peaks, 973 of 1837 assignments selected. Calibration function: 1.91E+06 * 1/d**4 779 upper limits added, 123 at lower, 106 at upper limit, average 4.28 A. Calibration class: methyl 422 of 1837 peaks, 422 of 1837 assignments selected. Calibration function: 6.37E+05 * 1/d**4 380 upper limits added, 15 at lower, 28 at upper limit, average 5.19 A. - csdf1a: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 1530 upper limits, 1530 assignments. - csdf1a: distance delete 1530 distance constraints deleted. - csdf1a: read peaks ./no15n_ed.peaks assigned integrated Peak list "./no15n_ed.peaks" read, 673 peaks, 673 assignments. - csdf1a: peak set volume=abs(volume) Volume of 673 peaks set. - csdf1a: caliba bb=5.0E+06 dmax=5.5 Calibration class: backbone 370 of 673 peaks, 370 of 673 assignments selected. Calibration function: 5.00E+06 * 1/d**6 310 upper limits added, 0 at lower, 5 at upper limit, average 3.77 A. Calibration class: side-chain 217 of 673 peaks, 217 of 673 assignments selected. 217 of 673 peaks, 217 of 673 assignments selected. Calibration function: 8.68E+05 * 1/d**4 194 upper limits added, 15 at lower, 78 at upper limit, average 4.93 A. Calibration class: methyl 86 of 673 peaks, 86 of 673 assignments selected. Calibration function: 2.89E+05 * 1/d**4 86 upper limits added, 0 at lower, 19 at upper limit, average 5.87 A. - csdf1a: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 590 upper limits, 590 assignments. - csdf1a: distance delete 590 distance constraints deleted. - csdf1a: read peaks ./c13no_ar_ed.peaks assigned integrated Peak list "./c13no_ar_ed.peaks" read, 121 peaks, 121 assignments. - csdf1a: peak set volume=abs(volume) Volume of 121 peaks set. - csdf1a: caliba bb=1.5E+06 dmax=5.5 Calibration class: backbone 0 of 121 peaks, 0 of 121 assignments selected. Calibration function: 1.50E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 106 of 121 peaks, 106 of 121 assignments selected. 106 of 121 peaks, 106 of 121 assignments selected. Calibration function: 2.60E+05 * 1/d**4 87 upper limits added, 3 at lower, 8 at upper limit, average 5.62 A. Calibration class: methyl 15 of 121 peaks, 15 of 121 assignments selected. Calibration function: 8.68E+04 * 1/d**4 15 upper limits added, 0 at lower, 2 at upper limit, average 6.07 A. - csdf1a: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 102 upper limits, 102 assignments. - csdf1a: distance delete 102 distance constraints deleted. - csdf1a: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 1530 upper limits, 1530 assignments. - csdf1a: read upl cyss.upl append Distance constraint file "cyss.upl" read, 2 upper limits, 2 assignments. - csdf1a: read lol cyss.lol append Distance constraint file "cyss.lol" read, 2 upper limits, 2 assignments. - csdf1a: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 590 upper limits, 590 assignments. - csdf1a: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 102 upper limits, 102 assignments. - csdf1a: distance modify Number of modified constraints: 1077 - csdf1a: distance check Distance constraint Score Upper HA VAL 39 - HA CYSS 50 5.25 Upper HA LEU 26 - HA ALA 40 6.75 Upper HA VAL 23 - HA LEU 42 22.25 Upper HA LYS+ 56 - HN GLU- 60 4.75 Upper HB2 LYS+ 24 - HE2 LYS+ 43 23.25 Upper HB3 LYS+ 24 - HE2 LYS+ 43 23.25 Upper HE2 LYS+ 24 - HG2 LYS+ 43 23.25 Upper HE2 LYS+ 24 - HG3 LYS+ 43 23.25 Upper HE3 LYS+ 24 - HG3 LYS+ 43 23.25 Upper HE3 LYS+ 24 - HG2 LYS+ 43 23.25 Upper HA PRO 53 - HB ILE 58 2.00 Upper HA SER 16 - HB3 ASP- 52 1.50 Upper HA SER 16 - HB2 ASP- 52 1.50 Upper HB ILE 38 - HB ILE 51 5.50 Upper HG2 ARG+ 41 - HB3 GLN 48 17.00 Upper HG2 ARG+ 41 - HB2 GLN 48 17.00 Upper HA LYS+ 24 - HG2 LYS+ 43 23.25 Upper HA LYS+ 24 - HG3 LYS+ 43 23.25 Upper HB3 LEU 42 - HN ARG+ 47 14.50 Upper QD ARG+ 41 - HA ASN 46 6.25 Upper QD ARG+ 41 - HE22 GLN 48 17.00 Upper HE2 LYS+ 24 - HB2 ARG+ 41 14.75 Upper HE2 LYS+ 24 - HB3 ARG+ 41 14.75 Upper HN HIS+ 25 - HB2 ARG+ 41 10.00 Upper HN HIS+ 25 - HB3 ARG+ 41 10.00 Upper QG LYS+ 27 - HB VAL 39 9.75 Upper HN LYS+ 27 - HB VAL 39 9.75 Upper HB ILE 38 - HN ILE 51 5.50 Upper QG PRO 10 - HE22 GLN 37 9.00 Upper QG PRO 10 - HE21 GLN 37 9.00 Upper HB THR 31 - HE22 GLN 37 4.75 Upper HB THR 31 - HE21 GLN 37 4.75 Upper HB3 LYS+ 27 - HN VAL 39 9.75 Upper HB2 LYS+ 27 - HN VAL 39 9.75 Upper HB3 HIS+ 25 - HN ARG+ 41 10.00 Upper HB2 HIS+ 25 - HN ARG+ 41 10.00 Upper HB3 PHE 14 - HB3 ASP- 52 14.50 Upper HB2 PHE 14 - HB3 ASP- 52 14.50 Upper HB3 PHE 14 - HN ASP- 52 14.50 Upper QD LYS+ 24 - HA LYS+ 43 23.25 Upper QG LYS+ 24 - HA LYS+ 43 23.25 Upper HB2 LYS+ 24 - HA LYS+ 43 23.25 Upper HB3 LYS+ 24 - HA LYS+ 43 23.25 Upper HA VAL 23 - HG2 LYS+ 43 22.25 Upper QD ARG+ 20 - HH2 TRP 57 14.00 Upper HA ARG+ 20 - HH2 TRP 57 14.00 Upper HA ALA 19 - HZ2 TRP 57 11.00 Upper HA ALA 19 - HE1 TRP 57 11.00 Upper HB VAL 18 - HG13 ILE 51 5.00 Upper HB VAL 18 - HG12 ILE 51 5.00 Upper HA VAL 23 - HG3 LYS+ 43 22.25 Upper QD PRO 10 - HE22 GLN 37 9.00 Upper QD PRO 10 - HE21 GLN 37 9.00 Upper HB2 CYSS 9 - HE22 GLN 37 6.00 Upper HB2 CYSS 9 - HE21 GLN 37 6.00 Upper HA ASN 22 - QD LYS+ 43 13.75 Upper HB3 CYSS 9 - HB3 CYSS 34 6.00 Upper HB2 CYSS 9 - HB3 CYSS 34 6.00 Upper QG PRO 10 - QG2 THR 31 1.00 Upper QD PRO 10 - QG2 THR 31 1.00 Upper HB ILE 38 - QD1 ILE 58 2.00 Upper QG2 ILE 58 - HG LEU 62 14.50 Upper HA PRO 53 - QG2 ILE 58 2.00 Upper HA PRO 53 - QD1 ILE 58 2.00 Upper HB VAL 18 - QD1 ILE 51 5.00 Upper QD1 ILE 51 - HH2 TRP 57 7.50 Upper HB ILE 38 - QG2 ILE 51 5.50 Upper QG2 ILE 51 - QD1 ILE 58 4.00 Upper QG2 ILE 51 - HH2 TRP 57 7.50 Upper QG2 ILE 51 - HZ2 TRP 57 7.50 Upper QB ALA 40 - HB3 GLN 48 12.25 Upper QB ALA 40 - HB2 GLN 48 12.25 Upper HD21 ASN 22 - QD1 LEU 42 17.75 Upper QQG VAL 23 - QD ARG+ 41 14.75 Upper QQG VAL 23 - HA ARG+ 41 14.75 Upper QQG VAL 23 - HB3 ARG+ 41 14.75 Upper QQG VAL 23 - HB2 ARG+ 41 14.75 Upper QQG VAL 23 - QB ALA 40 7.50 Upper QB ALA 40 - QD1 ILE 51 4.00 Upper HA LEU 26 - QB ALA 40 6.75 Upper HA VAL 23 - QB ALA 40 7.50 Upper HN HIS+ 25 - QB ALA 40 7.00 Upper QB ALA 40 - HN VAL 49 9.00 Upper QQG VAL 23 - HA ALA 40 7.50 Upper QD1 ILE 38 - QD1 ILE 58 2.00 Upper QD1 ILE 38 - HA PRO 53 1.00 Upper QG2 ILE 38 - QD1 ILE 58 2.00 Upper QG2 ILE 38 - HN ILE 51 5.50 Upper HN LYS+ 27 - QG2 ILE 38 5.25 Upper HA ASN 30 - QD1 LEU 36 9.75 Upper HA ASN 30 - QD2 LEU 36 9.75 Upper HB3 ASN 30 - QD2 LEU 36 9.75 Upper HB2 ASN 30 - QD2 LEU 36 9.75 Upper HB2 LYS+ 27 - QQG VAL 39 9.75 Upper HB3 LYS+ 27 - QQG VAL 39 9.75 Upper QD2 LEU 26 - HH2 TRP 57 1.00 Upper QD2 LEU 26 - QD TYR 61 1.00 Upper QD1 LEU 26 - HH2 TRP 57 1.00 Upper QD1 LEU 26 - QD TYR 61 1.00 Upper HB VAL 23 - QB ALA 40 7.50 Upper QB ALA 19 - HE1 TRP 57 11.00 Upper HB VAL 18 - QG2 ILE 51 5.00 Upper QD1 LEU 42 - HD2 ARG+ 47 14.50 Upper QD1 LEU 42 - HD3 ARG+ 47 14.50 Upper HA ILE 28 - QQG VAL 39 4.75 Upper QQG VAL 39 - HA CYSS 50 5.25 Upper HN LYS+ 27 - QQG VAL 39 9.75 Upper HN ALA 40 - QD1 ILE 51 4.00 Upper QE TYR 61 - QB ALA 65 3.50 Upper QD TYR 61 - QB ALA 65 3.50 Upper CB CYSS 9 - CB CYSS 34 5.00 Upper CB CYSS 11 - CB CYSS 50 1.00 Lower CB CYSS 9 - CB CYSS 34 5.00 Lower CB CYSS 11 - CB CYSS 50 1.00 Upper HN GLU- 15 - HN ASP- 52 8.50 Upper HN LYS+ 24 - HA LEU 42 19.50 Upper HN HIS+ 25 - HN ARG+ 41 10.00 Upper HN LYS+ 27 - HA ALA 40 5.75 Upper HN THR 31 - HA ALA 35 7.75 Upper HN LYS+ 27 - HN VAL 39 9.75 Upper HN ALA 40 - HN ILE 51 4.00 Upper HN ALA 40 - HA CYSS 50 4.75 Upper HN LYS+ 24 - HN ARG+ 41 14.75 Upper HN LEU 42 - HN ARG+ 47 14.50 Upper HA VAL 23 - HN LYS+ 43 22.25 Upper HA VAL 23 - HN LEU 42 22.25 Upper HA ARG+ 41 - HN ARG+ 47 13.50 Upper HN ALA 40 - HN VAL 49 9.00 Upper HN ILE 38 - HN ILE 51 5.50 Upper HA ILE 58 - HN LEU 62 14.50 Upper HA VAL 39 - HN ILE 51 6.25 Upper HN VAL 23 - HN LYS+ 43 22.25 Upper HA ARG+ 41 - HN VAL 49 8.25 Upper HN LEU 42 - HA GLN 48 11.75 Upper HN LEU 29 - HN GLN 37 2.25 Upper HN CYSS 11 - HE21 GLN 37 8.00 Upper HN CYSS 11 - HE22 GLN 37 8.00 Upper HN GLU- 15 - HB2 CYSS 50 4.50 Upper HN GLU- 15 - HB3 CYSS 50 4.50 Upper HN VAL 18 - HE1 TRP 57 4.00 Upper HN ARG+ 20 - HE1 TRP 57 14.00 Upper HN ARG+ 20 - HZ2 TRP 57 14.00 Upper HN ASN 22 - QD LYS+ 43 13.75 Upper HD21 ASN 22 - HB3 LEU 42 17.75 Upper HD22 ASN 22 - HB2 LEU 42 17.75 Upper HD22 ASN 22 - HB3 LEU 42 17.75 Upper HN VAL 23 - QD LYS+ 43 22.25 Upper HN LYS+ 24 - QD ARG+ 41 14.75 Upper HN LYS+ 27 - HB ILE 38 5.25 Upper HN LEU 42 - QG ARG+ 47 14.50 Upper HB2 ASN 22 - HN LYS+ 43 13.75 Upper HB3 ASN 22 - HN LYS+ 43 13.75 Upper QD LYS+ 24 - HN LYS+ 43 23.25 Upper QD ARG+ 41 - HN ARG+ 47 13.50 Upper HB2 LEU 42 - HN ARG+ 47 14.50 Upper QD ARG+ 41 - HN GLN 48 17.00 Upper QD ARG+ 41 - HE21 GLN 48 17.00 Upper HB2 PHE 14 - HN ASP- 52 14.50 Upper HA ARG+ 20 - HE1 TRP 57 14.00 Upper HB VAL 18 - HE1 TRP 57 4.00 Upper HB2 CYSS 11 - HE21 GLN 37 8.00 Upper HB2 CYSS 11 - HE22 GLN 37 8.00 Upper HN VAL 18 - QD1 ILE 51 5.00 Upper HD21 ASN 22 - QD2 LEU 42 17.75 Upper HD22 ASN 22 - QD1 LEU 42 17.75 Upper HD22 ASN 22 - QD2 LEU 42 17.75 Upper QQG VAL 23 - HN ARG+ 41 14.75 Upper QQG VAL 39 - HN ILE 51 6.25 Upper QG2 ILE 51 - HN LEU 55 8.50 Upper QQG VAL 23 - HE1 TRP 57 3.00 Upper QG2 ILE 51 - HE1 TRP 57 7.50 Upper QQG VAL 39 - HE21 GLN 48 6.25 Upper QQG VAL 39 - HE22 GLN 48 6.25 Upper QG2 ILE 58 - HN LEU 62 14.50 Upper QE PHE 14 - HA ASP- 52 14.50 Upper QD PHE 14 - HN ASP- 52 14.50 Upper QD PHE 14 - HA ASP- 52 14.50 Upper HA ALA 19 - HD1 TRP 57 11.00 Upper QD ARG+ 20 - HE3 TRP 57 14.00 Upper QD ARG+ 20 - HZ3 TRP 57 14.00 Upper HA ARG+ 20 - HZ2 TRP 57 14.00 Upper HB VAL 18 - HZ2 TRP 57 4.00 Upper HB VAL 23 - HH2 TRP 57 3.00 Upper HD2 HIS+ 25 - QB ALA 40 7.00 Upper QD1 ILE 51 - HD1 TRP 57 7.50 Upper QQG VAL 23 - HZ2 TRP 57 3.00 Upper QD1 ILE 51 - HZ2 TRP 57 7.50 Upper QQG VAL 23 - HH2 TRP 57 3.00 Upper QB CYSS 9 - QB CYSS 34 6.00 Upper HB2 CYSS 9 - HB2 CYSS 34 6.00 Upper HB3 CYSS 9 - HB2 CYSS 34 6.00 Upper QB CYSS 9 - QE2 GLN 37 6.00 Upper HB3 CYSS 9 - HE21 GLN 37 6.00 Upper HB3 CYSS 9 - HE22 GLN 37 6.00 Upper QB CYSS 11 - QE2 GLN 37 8.00 Upper HB3 CYSS 11 - HE21 GLN 37 8.00 Upper HB3 CYSS 11 - HE22 GLN 37 8.00 Upper QB CYSS 11 - QB CYSS 50 2.00 Upper HA PHE 14 - QB CYSS 50 3.25 Upper QB PHE 14 - HN ASP- 52 14.50 Upper QB PHE 14 - HA ASP- 52 14.50 Upper QB PHE 14 - QB ASP- 52 14.50 Upper HB2 PHE 14 - HB2 ASP- 52 14.50 Upper HB3 PHE 14 - HB2 ASP- 52 14.50 Upper QD PHE 14 - QB CYSS 50 3.25 Upper QD PHE 14 - QB ASP- 52 14.50 Upper QD PHE 14 - QD PRO 53 8.25 Upper QE PHE 14 - QB ASP- 52 14.50 Upper QE PHE 14 - QD PRO 53 8.25 Upper HN GLU- 15 - QB CYSS 50 4.50 Upper HA GLU- 15 - QQG VAL 49 4.00 Upper QB GLU- 15 - QQG VAL 49 4.00 Upper QG GLU- 15 - QQG VAL 49 4.00 Upper HN VAL 18 - QB ASN 22 8.00 Upper HB VAL 18 - QG1 ILE 51 5.00 Upper QB ARG+ 20 - HE1 TRP 57 14.00 Upper QB ARG+ 20 - HZ3 TRP 57 14.00 Upper QG ARG+ 20 - HE3 TRP 57 14.00 Upper QG ARG+ 20 - HZ3 TRP 57 14.00 Upper QD ARG+ 20 - QB TRP 57 14.00 Upper HA ASN 22 - QB LYS+ 43 13.75 Upper QB ASN 22 - QB LEU 42 17.75 Upper QB ASN 22 - QQD LEU 42 17.75 Upper QD2 ASN 22 - QB LEU 42 17.75 Upper HD21 ASN 22 - HB2 LEU 42 17.75 Upper QD2 ASN 22 - QQD LEU 42 17.75 Upper HA VAL 23 - QQD LEU 42 22.25 Upper HA VAL 23 - QG LYS+ 43 22.25 Upper HA LYS+ 24 - QG LYS+ 43 23.25 Upper HA LYS+ 24 - QE LYS+ 43 23.25 Upper QB LYS+ 24 - QD ARG+ 41 14.75 Upper QB LYS+ 24 - QE LYS+ 43 23.25 Upper HB2 LYS+ 24 - HE3 LYS+ 43 23.25 Upper HB3 LYS+ 24 - HE3 LYS+ 43 23.25 Upper QE LYS+ 24 - QB ARG+ 41 14.75 Upper HE3 LYS+ 24 - HB2 ARG+ 41 14.75 Upper HE3 LYS+ 24 - HB3 ARG+ 41 14.75 Upper QE LYS+ 24 - HA LYS+ 43 23.25 Upper QE LYS+ 24 - QG LYS+ 43 23.25 Upper QQD LEU 26 - HA ALA 40 6.75 Upper HA ASN 30 - QQD LEU 36 9.75 Upper QB ASN 30 - QQD LEU 36 9.75 Upper HB2 ASN 30 - QD1 LEU 36 9.75 Upper HB3 ASN 30 - QD1 LEU 36 9.75 Upper QD2 ASN 30 - QQD LEU 36 9.75 Upper HN THR 31 - QQD LEU 36 6.50 Upper HB THR 31 - QE2 GLN 37 4.75 Upper QD1 ILE 38 - QD PRO 53 1.00 Upper QQG VAL 39 - QB GLN 48 6.25 Upper QQG VAL 39 - QG GLN 48 6.25 Upper QQG VAL 39 - QE2 GLN 48 6.25 Upper HN ALA 40 - QQG VAL 49 9.00 Upper QB ALA 40 - QB GLN 48 12.25 Upper QG ARG+ 41 - QB GLN 48 17.00 Upper HG3 ARG+ 41 - HB2 GLN 48 17.00 Upper HG3 ARG+ 41 - HB3 GLN 48 17.00 Upper QG ARG+ 41 - QG GLN 48 17.00 Upper QD ARG+ 41 - QB GLN 48 17.00 Upper QD ARG+ 41 - QE2 GLN 48 17.00 Upper QB LEU 42 - HN ARG+ 47 14.50 Upper QQD LEU 42 - HN ARG+ 47 14.50 Upper QQD LEU 42 - QD ARG+ 47 14.50 Upper QD2 LEU 42 - HD2 ARG+ 47 14.50 Upper QD2 LEU 42 - HD3 ARG+ 47 14.50 Upper QG2 ILE 51 - QQD LEU 55 8.50 Upper QG1 ILE 51 - HE1 TRP 57 7.50 Upper QG1 ILE 51 - HZ2 TRP 57 7.50 Upper QB LEU 55 - HN GLN 59 11.25 Upper HN ILE 58 - QQD LEU 62 14.50 Upper QD1 ILE 58 - QQD LEU 62 14.50 - csdf1a: write upl sdf1a.upl Distance constraint file "sdf1a.upl" written, 1075 upper limits, 1075 assignments. - cs