--- 286_refmac5-orig.log.html 2008-02-12 15:34:24.000000000 +0000
+++ 286_refmac5-mod.log.html 2008-02-12 15:37:19.000000000 +0000
@@ -216,8 +216,15 @@
Number of chains : 2
I am reading library. Please wait.
mon_lib.cif
- WARNING : CIS peptide bond is found, angle = 2.35
+
+
+
+ $TEXT:Warning: $$ comment $$
+ WARNING : CIS peptide bond (not be used) angle = 2.35
ch:AA res: 174 ASP --> 175 LYS
+ $$
+
+
--------------------------------
--- title of input coord file ---
@@ -273,6 +280,7 @@
CGMAT cycle number = 1
Starting restraints
+
**** Bond distance outliers ****
@@ -314,6 +322,7 @@
A 172 GLN O - A 172 GLN C ABS(DELTA)= 44.240 Sigma= 1.500
A 173 THR N - A 172 GLN C ABS(DELTA)= 47.360 Sigma= 1.500
A 173 THR CA - A 172 GLN C ABS(DELTA)= 49.750 Sigma= 2.000
+
weigth matrix 2.2369964E-04
@@ -689,9 +698,15 @@
average, maximum and rms -7.3918171E-04 0.3196759 1.4909632E-02
average, maximum and rms B shifts -6.7073233E-02 1.427452 0.1570524
-
+
CGMAT cycle number = 10
- Starting restraints
+
+ **** Torsion angle outliers ****
+
+Torsion angle deviations from the ideal >10.000Sigma will be monitored
+
+A 174 ASP CA - A 175 LYS CA mod.= 88.41 id.= 180.00 per.= 1 dev= 91.59 sig.= 5.00
+
weigth matrix 0.1263151
@@ -816,9 +831,8 @@
Logical Name: HKLOUT Filename: /tmp/ccp4/buccaneer_286_3_mtz_1.tmp
-
-
-------------------------------------------------------------------------------
+$TEXT: Result: $$ $$
Restraint type N restraints Rms Delta Av(Sigma)
Bond distances: refined atoms 1514 0.018 0.022
Bond angles : refined atoms 2042 1.855 1.954
@@ -837,6 +851,7 @@
M. chain angle B values: refined atoms 1459 1.895 2.000
S. chain bond B values: refined atoms 611 2.670 3.000
S. chain angle B values: refined atoms 583 3.993 4.500
+$$
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