From b0a3f32d5dfde9abbe27ff265affa49c54f24a92 Mon Sep 17 00:00:00 2001 From: Gareth Tribello Date: Wed, 7 Aug 2019 09:29:18 +0100 Subject: [PATCH] Added template file for new rt-pca regtest --- regtest/dimred/rt-pca/diala-template.pdb | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 regtest/dimred/rt-pca/diala-template.pdb diff --git a/regtest/dimred/rt-pca/diala-template.pdb b/regtest/dimred/rt-pca/diala-template.pdb new file mode 100644 index 0000000000..c7a90239cd --- /dev/null +++ b/regtest/dimred/rt-pca/diala-template.pdb @@ -0,0 +1,23 @@ +ATOM 1 CL ALA X 1 -0.311 0.036 0.195 0.00 0.00 +ATOM 2 HL1 ALA X 1 -0.325 0.132 0.249 0.00 0.00 +ATOM 3 HL2 ALA X 1 -0.378 0.044 0.107 0.00 0.00 +ATOM 4 HL3 ALA X 1 -0.355 -0.052 0.248 0.00 0.00 +ATOM 5 CLP ALA X 1 -0.174 0.002 0.162 0.00 0.00 +ATOM 6 OL ALA X 1 -0.107 -0.072 0.240 0.00 0.00 +ATOM 7 NL ALA X 1 -0.132 0.056 0.042 0.00 0.00 +ATOM 8 HL ALA X 1 -0.190 0.103 -0.024 0.00 0.00 +ATOM 9 CA ALA X 1 -0.008 0.016 -0.014 0.00 0.00 +ATOM 10 HA ALA X 1 -0.005 -0.091 0.003 0.00 0.00 +ATOM 11 CB ALA X 1 0.007 0.019 -0.164 0.00 0.00 +ATOM 12 HB1 ALA X 1 0.095 -0.031 -0.210 0.00 0.00 +ATOM 13 HB2 ALA X 1 -0.072 -0.046 -0.207 0.00 0.00 +ATOM 14 HB3 ALA X 1 0.000 0.123 -0.202 0.00 0.00 +ATOM 15 CRP ALA X 1 0.110 0.096 0.054 0.00 0.00 +ATOM 16 OR ALA X 1 0.174 0.170 -0.020 0.00 0.00 +ATOM 17 NR ALA X 1 0.139 0.078 0.187 0.00 0.00 +ATOM 18 HR ALA X 1 0.088 0.012 0.242 0.00 0.00 +ATOM 19 CR ALA X 1 0.246 0.151 0.248 0.00 0.00 +ATOM 20 HR1 ALA X 1 0.330 0.154 0.175 0.00 0.00 +ATOM 21 HR2 ALA X 1 0.221 0.254 0.283 0.00 0.00 +ATOM 22 HR3 ALA X 1 0.280 0.102 0.342 0.00 0.00 +END