FMO DATABASE

FMODB ID: K33K3

Calculation Name: 7RME-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 6-{4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1h,3h)-dione

ligand 3-letter code: 5Z3

PDB ID: 7RME

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-12-17

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	346
LigandCharge
Software	ABINIT-MP

Total energy (hartree)

FMO2-HF: Electronic energy	-4543413.711343
FMO2-HF: Nuclear repulsion	4416567.940887
FMO2-HF: Total energy	-126845.770455
FMO2-MP2: Total energy	-127201.140461

3D Structure

Snapshot

Ligand structure

5Z3

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-117.925	-99.930	80.187	-33.085	-65.099	-0.123

Interactive mode: IFIE and PIEDA for fragment #346(A:401:5Z3)

Summations of interaction energy for fragment #346(A:401:5Z3)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-117.925	-99.93	80.187	-33.085	-65.099	0.123

Interaction energy analysis for fragmet #346(A:401:5Z3)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.121 / q_NPA : 0.063

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	1	SER	0	-0.004	0.004	33.965	-0.008	-0.008	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.028	-0.010	30.860	0.003	0.003	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.022	0.005	25.074	0.007	0.007	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.854	0.912	22.995	-0.294	-0.294	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.850	0.918	17.634	-0.447	-0.447	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.015	0.015	20.117	0.018	0.018	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.024	0.033	17.388	0.021	0.021	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.004	-0.011	19.146	-0.065	-0.065	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.002	-0.007	19.847	0.041	0.041	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.022	-0.022	17.974	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.025	0.026	19.674	0.024	0.024	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.813	0.874	21.838	-0.386	-0.386	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.031	0.018	15.841	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.805	-0.864	17.336	0.642	0.642	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.035	0.000	18.224	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.026	-0.016	18.183	-0.080	-0.080	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.024	0.012	11.903	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	-0.004	14.155	-0.102	-0.102	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.011	0.006	11.273	0.285	0.285	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.022	-0.020	10.692	-0.130	-0.130	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.014	-0.018	10.097	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.003	0.011	9.884	0.291	0.291	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.016	0.005	10.090	-0.405	-0.405	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.003	-0.012	9.013	0.329	0.329	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.030	0.007	4.689	-0.490	-0.382	-0.001	-0.005	-0.102	0.000
26	A	25	THR	0	0.016	0.008	6.761	0.492	0.492	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.049	-0.011	4.575	-0.006	0.251	-0.001	-0.013	-0.244	0.000
28	A	28	ASN	0	-0.027	-0.016	6.562	-1.059	-1.059	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.023	0.008	9.297	-0.099	-0.099	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.006	-0.001	12.382	0.056	0.056	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.029	-0.019	15.375	-0.075	-0.075	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.006	-0.003	18.726	0.011	0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.792	-0.896	21.776	0.320	0.320	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.846	-0.899	23.858	0.221	0.221	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.009	-0.002	19.280	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.004	-0.005	14.802	0.048	0.048	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.005	0.003	15.125	-0.054	-0.054	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.014	0.000	10.019	0.055	0.055	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.044	0.028	6.807	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.847	0.892	7.068	-2.276	-2.276	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.046	-0.035	2.753	-6.681	-1.564	1.948	-1.596	-5.469	0.007
42	A	42	VAL	0	0.021	0.012	4.019	-2.857	-2.465	0.001	-0.061	-0.332	0.000
43	A	43	ILE	0	-0.072	-0.040	6.493	-0.262	-0.262	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.065	-0.019	3.200	0.085	0.828	0.148	-0.146	-0.745	0.000
45	A	45	THR	0	-0.033	-0.040	5.279	-1.234	-1.157	-0.001	-0.004	-0.072	0.000
46	A	46	SER	0	0.023	-0.013	5.364	-0.608	-0.608	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.929	-0.968	7.163	-1.413	-1.413	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.836	-0.885	6.150	-0.812	-0.812	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.017	-0.011	2.460	-3.000	-0.466	1.911	-0.837	-3.608	0.006
50	A	50	LEU	0	-0.021	0.001	4.316	1.634	1.883	0.010	0.075	-0.334	0.000
51	A	51	ASN	0	-0.054	-0.048	7.035	0.565	0.565	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.019	0.044	4.189	-0.560	-0.350	0.002	-0.031	-0.181	0.000
53	A	53	ASN	0	0.015	-0.003	7.293	0.066	0.066	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.021	-0.025	3.757	-1.176	-0.586	0.063	-0.166	-0.487	0.000
55	A	55	GLU	-1	-0.886	-0.947	9.921	0.511	0.511	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.827	-0.904	13.326	-0.138	-0.138	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.041	-0.022	7.926	-0.076	-0.076	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.020	-0.016	11.978	-0.136	-0.136	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.007	0.008	13.758	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.790	0.886	14.365	0.200	0.200	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.859	0.952	9.934	0.920	0.920	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.001	-0.012	16.052	0.086	0.086	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.032	0.006	17.734	-0.043	-0.043	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.004	0.000	18.901	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.003	0.006	14.889	0.014	0.014	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.002	-0.001	11.918	-0.142	-0.142	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.007	0.000	14.987	0.096	0.096	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.038	0.021	14.722	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.006	-0.003	15.841	-0.052	-0.052	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.041	0.022	16.491	0.097	0.097	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.006	-0.002	17.711	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.015	-0.014	19.187	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.022	0.001	21.958	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.010	0.002	19.881	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.006	0.006	19.318	0.010	0.010	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.902	0.948	20.867	-0.051	-0.051	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.037	0.020	18.110	0.036	0.036	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.081	-0.049	21.466	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.004	-0.010	21.627	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.027	-0.014	16.518	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.029	-0.001	17.408	0.009	0.009	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.017	0.032	11.755	0.054	0.054	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.038	-0.010	14.498	-0.088	-0.088	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.035	-0.019	12.975	0.050	0.050	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.016	-0.002	7.690	0.078	0.078	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.006	0.008	8.975	0.093	0.093	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.025	-0.018	11.307	-0.073	-0.073	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.911	0.961	13.395	-0.428	-0.428	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.013	-0.004	14.217	-0.063	-0.063	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.839	0.915	18.076	-0.162	-0.162	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.004	-0.012	20.054	-0.049	-0.049	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.867	-0.931	22.955	0.083	0.083	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.035	-0.010	25.065	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.014	-0.007	24.666	0.019	0.019	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.002	-0.007	21.358	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.007	0.006	24.712	0.009	0.009	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.777	0.879	22.215	-0.372	-0.372	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.036	0.022	23.866	0.049	0.049	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.036	-0.004	22.517	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.881	0.919	25.532	-0.317	-0.317	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.061	-0.046	22.133	0.042	0.042	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.862	0.924	23.070	-0.461	-0.461	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.002	0.009	19.352	0.052	0.052	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.005	-0.005	20.234	-0.047	-0.047	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.827	0.891	14.596	-0.816	-0.816	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.029	-0.005	15.524	-0.063	-0.063	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.068	0.036	19.387	0.049	0.049	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.012	-0.001	18.333	0.022	0.022	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.024	0.019	18.625	-0.052	-0.052	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.020	0.023	19.618	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.047	-0.044	17.274	0.061	0.061	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.016	-0.004	11.594	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.015	0.014	15.208	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.017	0.015	8.717	0.042	0.042	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.005	0.003	12.140	-0.124	-0.124	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.002	0.007	8.509	0.208	0.208	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.045	-0.008	8.650	-0.532	-0.532	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.018	-0.007	5.588	0.845	0.845	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.006	-0.002	8.313	-0.350	-0.350	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.025	0.014	10.179	-0.279	-0.279	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.071	-0.027	11.868	-0.177	-0.177	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.016	-0.028	12.330	0.210	0.210	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.045	-0.010	11.651	-0.085	-0.085	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.016	-0.003	13.043	-0.158	-0.158	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.006	12.953	0.161	0.161	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.011	0.004	7.230	-0.163	-0.163	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.021	0.002	13.850	0.134	0.134	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.057	-0.011	11.827	0.060	0.060	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.036	0.011	14.059	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.000	0.028	12.699	0.093	0.093	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.689	0.800	13.459	-0.579	-0.579	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.025	0.009	15.896	0.053	0.053	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.018	0.019	14.469	0.096	0.096	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.015	-0.011	14.527	0.041	0.041	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.011	-0.005	10.048	0.103	0.103	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.012	0.001	7.771	-0.114	-0.114	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.874	0.944	8.454	-0.323	-0.323	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.027	0.025	6.784	-0.111	-0.111	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.005	-0.020	6.404	-0.758	-0.758	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.026	-0.017	2.575	-0.940	-0.082	3.242	-1.191	-2.909	0.011
141	A	141	LEU	0	0.064	0.047	2.660	-8.837	-5.727	1.721	-1.415	-3.416	0.000
142	A	142	ASN	0	-0.001	-0.014	2.180	-7.622	-2.248	6.400	-4.089	-7.684	0.002
143	A	143	GLY	0	0.033	0.024	1.955	-0.800	-5.526	7.994	0.319	-3.587	0.024
144	A	144	SER	0	0.021	0.014	2.774	-5.482	-2.811	0.859	-0.848	-2.683	0.004
145	A	145	CYS	0	-0.025	0.001	2.030	-9.421	-11.950	11.482	-3.050	-5.904	0.016
146	A	146	GLY	0	0.054	0.010	4.630	-0.534	-0.379	0.000	-0.037	-0.118	0.000
147	A	147	SER	0	-0.054	-0.025	6.801	-0.512	-0.512	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.014	0.005	8.621	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.032	-0.023	11.444	0.046	0.046	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.036	-0.033	13.294	-0.110	-0.110	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.042	0.010	17.039	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.030	-0.005	20.269	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.855	-0.913	23.510	0.368	0.368	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.028	-0.006	26.786	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.766	-0.870	28.579	0.327	0.327	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.077	-0.016	25.310	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.002	0.005	19.999	0.014	0.014	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.029	-0.022	21.616	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.028	0.002	16.278	0.046	0.046	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.022	0.010	15.258	-0.053	-0.053	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.008	0.016	6.590	-0.298	-0.298	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.024	0.029	9.389	-0.058	-0.058	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.024	-0.017	1.803	-11.650	-15.322	11.839	-4.252	-3.915	0.041
164	A	163	HIS	0	-0.003	0.001	4.563	-0.157	0.157	-0.001	-0.014	-0.299	0.000
165	A	165	MET	0	-0.039	-0.007	2.784	-5.914	-2.648	2.081	-1.731	-3.616	0.012
166	A	166	GLU	-1	-0.824	-0.882	1.811	-24.484	-23.515	11.465	-5.663	-6.770	-0.049
167	A	167	LEU	0	0.016	0.015	4.353	-2.019	-1.669	0.003	-0.076	-0.277	0.000
168	A	168	PRO	0	0.036	0.001	7.237	-0.581	-0.581	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.045	-0.027	9.592	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.036	0.036	6.072	0.279	0.279	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.036	0.008	6.527	0.307	0.307	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.055	-0.040	2.683	0.383	2.095	1.149	-0.888	-1.974	0.008
173	A	173	ALA	0	0.041	0.015	5.934	-0.559	-0.559	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.028	-0.001	7.152	0.245	0.245	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.036	-0.005	8.583	-0.093	-0.093	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.737	-0.833	11.146	0.900	0.900	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.004	-0.016	13.615	0.067	0.067	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.866	-0.896	15.911	0.520	0.520	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.015	0.006	11.955	-0.038	-0.038	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.022	-0.028	11.424	0.174	0.174	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.066	0.013	4.992	-0.034	0.036	-0.001	-0.001	-0.068	0.000
182	A	182	TYR	0	-0.055	0.001	10.942	-0.244	-0.244	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.073	0.025	11.681	0.092	0.092	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.081	-0.032	12.315	0.081	0.081	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.036	-0.018	7.364	-0.082	-0.082	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.005	0.003	6.372	-0.146	-0.146	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.712	-0.785	2.611	1.836	3.458	0.562	-0.906	-1.278	0.008
188	A	188	ARG	1	0.915	0.960	2.929	-5.057	-2.837	1.228	-0.953	-2.495	0.005
189	A	189	GLN	0	-0.003	0.017	2.961	-1.831	-0.519	0.785	-0.028	-2.069	0.005
190	A	190	THR	0	-0.012	-0.016	3.812	-1.616	-1.370	0.012	-0.068	-0.189	0.000
191	A	191	ALA	0	-0.010	-0.007	7.047	-0.252	-0.252	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.008	0.013	4.722	-0.518	-0.424	-0.001	-0.001	-0.092	0.000
193	A	193	ALA	0	0.014	-0.010	9.150	-0.252	-0.252	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.010	0.011	11.532	0.147	0.147	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.013	0.008	13.243	-0.089	-0.089	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.025	-0.014	16.812	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.798	-0.896	16.747	0.462	0.462	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.041	-0.043	18.816	-0.036	-0.036	0.000	0.000	0.000	0.000
199	A	198	THR	0	-0.020	-0.008	20.484	0.031	0.031	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	-0.014	18.762	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.017	-0.029	23.217	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.033	0.008	26.033	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.005	0.006	21.271	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.001	0.018	24.986	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.012	-0.009	26.692	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.025	0.019	27.126	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.015	-0.013	25.791	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.013	0.004	27.938	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.005	-0.032	31.239	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.023	0.015	29.262	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	210	ALA	0	-0.005	-0.004	31.051	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.025	-0.003	32.452	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.049	-0.016	33.486	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.058	-0.044	31.923	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.004	0.013	34.991	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.866	-0.937	33.168	0.137	0.137	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.971	0.959	36.119	-0.126	-0.126	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.070	-0.036	33.236	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.024	0.010	34.199	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.008	0.008	37.627	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.015	-0.016	39.805	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.993	0.996	42.826	-0.079	-0.079	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.058	-0.017	43.243	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.040	0.014	42.539	0.006	0.006	0.000	0.000	0.000	0.000
225	A	224	THR	0	-0.035	-0.005	38.665	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	225	THR	0	0.001	-0.034	41.666	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.065	0.019	35.410	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.020	-0.017	37.389	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.825	-0.878	38.882	0.113	0.113	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.008	-0.006	31.744	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.019	-0.003	33.592	0.004	0.004	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.011	0.002	34.109	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.011	-0.012	34.255	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	0.008	30.477	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.012	-0.004	30.061	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.866	0.944	30.263	-0.115	-0.115	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.002	0.005	28.886	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.030	-0.003	23.085	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.002	-0.013	24.903	0.023	0.023	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.860	-0.884	23.896	0.314	0.314	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.037	-0.002	26.756	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.005	-0.007	29.574	0.017	0.017	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.025	-0.002	31.096	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.002	-0.028	33.561	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.891	-0.942	31.197	0.281	0.281	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.033	0.013	28.188	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.033	-0.017	31.935	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.829	-0.909	35.224	0.197	0.197	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.018	0.000	29.403	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.059	-0.032	30.292	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.027	0.023	33.556	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.008	-0.017	34.621	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.024	0.018	30.734	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.041	-0.022	35.480	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.022	-0.020	38.337	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.038	-0.009	36.032	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.038	-0.038	36.886	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.009	0.009	40.015	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.017	0.007	38.961	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.045	0.046	39.335	0.010	0.010	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.075	0.036	35.063	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.002	-0.011	37.311	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.922	-0.954	39.370	0.123	0.123	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.039	0.021	34.256	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.084	-0.044	35.049	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.016	0.013	36.126	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.003	-0.005	36.388	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.003	0.007	29.880	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.863	0.919	33.695	-0.109	-0.109	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.828	-0.928	35.799	0.090	0.090	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.015	-0.003	32.052	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.052	-0.022	29.216	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.052	0.003	32.598	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.079	-0.044	35.704	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.006	0.023	32.209	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.005	-0.008	28.641	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.053	-0.031	33.050	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.012	0.004	32.726	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.904	0.977	33.681	-0.091	-0.091	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.013	0.001	29.365	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.023	-0.005	29.598	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.001	0.006	28.139	0.011	0.011	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.008	0.006	27.358	0.015	0.015	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.015	0.009	24.593	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.036	-0.001	25.596	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.045	-0.017	21.649	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	286	LEU	0	0.008	0.002	25.318	0.013	0.013	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.768	-0.866	20.169	0.390	0.390	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.730	-0.821	19.777	0.367	0.367	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.742	-0.862	15.251	0.676	0.676	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.025	-0.018	19.574	0.045	0.045	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.001	0.008	21.791	-0.038	-0.038	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.056	0.000	24.298	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.025	0.021	24.709	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.743	-0.826	21.996	0.492	0.492	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.037	0.015	25.245	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	296	VAL	0	0.028	0.019	28.084	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.825	0.902	21.906	-0.479	-0.479	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.011	-0.021	24.446	-0.028	-0.028	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.046	-0.015	28.835	-0.017	-0.017	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.050	-0.031	32.165	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.000	0.022	31.732	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.036	-0.011	29.991	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.035	-0.014	29.531	0.017	0.017	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.029	-0.025	26.914	0.010	0.010	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.816	-0.878	28.602	0.341	0.341	0.000	0.000	0.000	0.000
307	A	502	HOH	0	0.016	0.005	23.464	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	509	HOH	0	0.048	0.031	22.321	0.000	0.000	0.000	0.000	0.000	0.000
309	A	514	HOH	0	-0.011	-0.007	7.364	0.039	0.039	0.000	0.000	0.000	0.000
310	A	517	HOH	0	-0.023	-0.027	19.979	0.009	0.009	0.000	0.000	0.000	0.000
311	A	520	HOH	0	-0.001	-0.009	1.708	-6.933	-14.291	14.719	-4.491	-2.870	0.031
312	A	523	HOH	0	-0.021	-0.030	12.965	0.018	0.018	0.000	0.000	0.000	0.000
313	A	525	HOH	0	-0.017	-0.020	19.834	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	526	HOH	0	0.003	-0.005	6.129	-0.434	-0.434	0.000	0.000	0.000	0.000
315	A	527	HOH	0	-0.022	-0.020	31.163	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	528	HOH	0	-0.019	-0.019	13.918	-0.049	-0.049	0.000	0.000	0.000	0.000
317	A	532	HOH	0	-0.062	-0.049	22.681	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	534	HOH	0	-0.037	-0.036	5.559	-0.283	-0.283	0.000	0.000	0.000	0.000
319	A	535	HOH	0	-0.058	-0.045	21.220	-0.019	-0.019	0.000	0.000	0.000	0.000
320	A	536	HOH	0	-0.015	-0.009	20.176	0.000	0.000	0.000	0.000	0.000	0.000
321	A	540	HOH	0	-0.019	-0.021	21.995	0.010	0.010	0.000	0.000	0.000	0.000
322	A	542	HOH	0	-0.035	-0.029	7.333	0.118	0.118	0.000	0.000	0.000	0.000
323	A	543	HOH	0	-0.025	-0.031	11.025	0.086	0.086	0.000	0.000	0.000	0.000
324	A	544	HOH	0	-0.022	-0.039	23.753	0.014	0.014	0.000	0.000	0.000	0.000
325	A	545	HOH	0	-0.055	-0.035	30.696	0.003	0.003	0.000	0.000	0.000	0.000
326	A	546	HOH	0	0.029	0.021	11.470	0.050	0.050	0.000	0.000	0.000	0.000
327	A	551	HOH	0	-0.010	-0.023	18.264	0.022	0.022	0.000	0.000	0.000	0.000
328	A	557	HOH	0	-0.001	-0.004	20.525	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	565	HOH	0	-0.027	-0.029	17.482	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	567	HOH	0	-0.015	-0.021	2.718	-5.685	-4.039	0.569	-0.917	-1.299	-0.008
331	A	568	HOH	0	-0.035	-0.029	13.733	-0.027	-0.027	0.000	0.000	0.000	0.000
332	A	569	HOH	0	-0.040	-0.030	20.928	0.014	0.014	0.000	0.000	0.000	0.000
333	A	573	HOH	0	0.001	0.000	27.635	0.004	0.004	0.000	0.000	0.000	0.000
334	A	577	HOH	0	-0.019	-0.040	6.925	-0.046	-0.046	0.000	0.000	0.000	0.000
335	A	580	HOH	0	-0.002	0.000	21.089	-0.022	-0.022	0.000	0.000	0.000	0.000
336	A	581	HOH	0	-0.002	-0.001	16.814	0.025	0.025	0.000	0.000	0.000	0.000
337	A	585	HOH	0	-0.010	-0.004	23.402	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	587	HOH	0	-0.003	-0.011	19.805	0.010	0.010	0.000	0.000	0.000	0.000
339	A	590	HOH	0	-0.008	-0.007	24.724	0.004	0.004	0.000	0.000	0.000	0.000
340	A	592	HOH	0	-0.012	-0.012	16.253	0.036	0.036	0.000	0.000	0.000	0.000
341	A	594	HOH	0	0.037	0.015	18.352	0.030	0.030	0.000	0.000	0.000	0.000
342	A	598	HOH	0	0.009	-0.004	5.768	-0.413	-0.399	0.000	-0.001	-0.013	0.000
343	A	600	HOH	0	0.003	-0.003	22.732	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	606	HOH	0	0.052	0.025	21.113	0.000	0.000	0.000	0.000	0.000	0.000
345	A	609	HOH	0	-0.005	-0.008	18.689	0.017	0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #346(A:401:5Z3)