FMO DATABASE

FMODB ID: V58Q1

Calculation Name: 3OFV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OFV

Chain ID: A

ChEMBL ID:

UniProt ID: D6J9H8

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1982528.151941
FMO2-HF: Nuclear repulsion	1911057.016615
FMO2-HF: Total energy	-71471.135326
FMO2-MP2: Total energy	-71682.735971

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:THR)

Summations of interaction energy for fragment #1(A:1:THR)

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.
-8.034	-2.432	0.459	-2.438	-3.618	0.004

Interaction energy analysis for fragmet #1(A:1:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.021

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].
3	A	3	LYS	1	0.885	0.947	2.384	-3.010	0.859	0.375	-1.897	-2.346	0.007
4	A	4	LEU	0	-0.023	-0.008	5.172	0.807	0.891	-0.001	-0.003	-0.079	0.000
5	A	5	ILE	0	0.010	0.009	8.700	-0.353	-0.353	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.021	-0.015	11.105	0.178	0.178	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.036	0.014	14.475	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.043	-0.036	17.387	0.032	0.032	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.019	0.003	20.011	0.035	0.035	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.031	0.004	23.702	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.040	0.031	26.438	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.062	0.020	28.064	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.005	-0.012	31.205	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.911	-0.937	33.549	-0.122	-0.122	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.013	-0.024	29.911	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.018	0.007	28.562	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.011	-0.007	28.287	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.060	-0.038	29.613	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.886	0.920	27.412	0.107	0.107	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.053	-0.052	25.296	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.011	-0.007	23.948	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.038	0.036	22.112	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.020	0.006	18.676	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.021	-0.018	18.619	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	TRP	0	0.006	0.008	20.370	0.023	0.023	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.003	0.002	12.490	0.016	0.016	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.009	0.000	14.730	0.033	0.033	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.912	-0.964	16.901	-0.088	-0.088	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.012	0.011	19.050	0.039	0.039	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.009	-0.014	12.640	0.044	0.044	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.013	-0.015	16.528	0.059	0.059	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.984	-0.980	18.068	0.086	0.086	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.847	0.897	18.229	-0.104	-0.104	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.047	-0.027	13.311	0.048	0.048	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.888	0.953	17.701	-0.190	-0.190	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.011	0.012	17.340	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.009	0.031	18.709	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.029	0.004	17.517	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.879	0.950	20.657	0.050	0.050	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.934	-0.970	21.877	-0.164	-0.164	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.778	-0.867	18.743	-0.234	-0.234	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.054	0.017	22.131	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.805	0.901	19.490	0.229	0.229	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.010	0.003	16.977	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.001	-0.024	20.285	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.080	0.035	20.929	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.038	0.013	21.143	0.026	0.026	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.002	-0.035	16.754	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.008	-0.029	16.091	0.059	0.059	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.827	0.898	12.689	-0.414	-0.414	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.027	0.022	11.303	0.026	0.026	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.027	-0.022	10.946	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.008	0.004	8.322	-0.161	-0.161	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.018	0.018	7.926	0.518	0.518	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.058	-0.035	8.734	0.248	0.248	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.804	-0.893	4.698	2.126	2.247	-0.001	-0.005	-0.114	0.000
57	A	57	ASP	-1	-0.812	-0.885	8.045	0.087	0.087	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.024	0.004	6.251	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.840	0.917	8.492	0.241	0.241	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.006	0.011	11.007	-0.183	-0.183	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.016	-0.005	13.703	0.027	0.027	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.036	0.025	16.066	-0.041	-0.041	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.044	-0.008	18.760	0.028	0.028	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.034	-0.003	21.155	0.020	0.020	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.028	-0.022	23.114	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.041	0.020	25.596	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	MET	0	0.017	0.030	23.061	-0.044	-0.044	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.012	-0.013	24.143	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.034	-0.016	25.206	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.014	-0.012	20.304	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.038	0.011	19.544	-0.042	-0.042	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.847	0.951	19.439	0.268	0.268	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.018	0.018	19.321	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.033	0.008	14.164	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.014	0.003	15.162	-0.096	-0.096	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.031	-0.013	16.406	-0.037	-0.037	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.011	0.000	13.610	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.046	0.019	11.770	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.001	0.010	12.309	-0.098	-0.098	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.065	-0.034	15.044	0.062	0.062	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.037	-0.033	10.709	0.120	0.120	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.867	0.941	10.573	0.605	0.605	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.008	0.021	6.674	-0.082	-0.082	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.030	-0.021	6.254	1.060	1.060	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.037	-0.006	7.775	-0.502	-0.502	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.910	-0.944	5.816	-3.827	-3.827	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.820	-0.905	2.913	-9.633	-8.336	0.089	-0.518	-0.868	-0.003
88	A	88	ILE	0	-0.032	-0.018	5.332	0.926	0.956	-0.001	-0.007	-0.022	0.000
89	A	89	LEU	0	-0.012	-0.010	7.826	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.031	-0.029	9.439	0.254	0.254	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.012	0.018	13.091	0.046	0.046	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.058	-0.052	15.436	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.730	-0.828	18.737	-0.260	-0.260	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.815	-0.899	20.245	-0.357	-0.357	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.026	0.001	22.350	0.029	0.029	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.915	-0.940	22.892	-0.200	-0.200	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.023	0.006	19.399	0.013	0.013	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.011	-0.002	23.973	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.027	0.004	24.977	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.026	0.024	25.100	0.010	0.010	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.080	-0.031	21.103	0.015	0.015	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.053	0.022	17.583	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.897	0.951	15.902	0.150	0.150	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.084	0.048	10.407	-0.047	-0.047	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.857	0.941	11.420	0.637	0.637	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.070	0.047	7.159	-0.128	-0.128	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.031	0.021	10.409	0.174	0.174	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.002	-0.007	13.203	0.100	0.100	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.003	-0.011	16.781	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.047	0.018	18.806	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.040	0.016	20.600	0.015	0.015	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.040	-0.012	22.981	0.024	0.024	0.000	0.000	0.000	0.000
113	A	113	HIS	0	0.003	-0.012	21.616	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	ASN	0	0.038	-0.019	22.732	-0.045	-0.045	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.047	0.043	21.870	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.011	-0.003	16.575	-0.055	-0.055	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.926	0.967	19.579	0.276	0.276	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.771	-0.884	21.726	-0.464	-0.464	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.035	0.017	15.696	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.007	0.002	17.314	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.053	-0.008	18.605	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.815	0.883	20.036	0.427	0.427	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.045	0.001	13.542	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.004	0.002	16.606	-0.061	-0.061	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.080	-0.051	19.271	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.093	0.049	13.144	0.010	0.010	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.003	-0.002	15.508	-0.062	-0.062	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.045	-0.016	11.046	0.062	0.062	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.062	0.034	9.150	-0.229	-0.229	0.000	0.000	0.000	0.000
130	A	130	HIS	0	0.001	-0.006	4.382	1.394	1.461	-0.001	-0.005	-0.060	0.000
131	A	131	ARG	1	0.789	0.902	9.123	0.986	0.986	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.010	-0.003	11.987	0.030	0.030	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.731	0.822	13.765	0.345	0.345	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.053	0.015	17.231	0.052	0.052	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.008	-0.001	19.815	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.027	-0.016	22.971	0.023	0.023	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.016	0.017	26.167	0.017	0.017	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.052	0.009	28.460	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.014	0.005	30.952	0.010	0.010	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.017	0.019	34.082	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.788	-0.882	36.098	-0.103	-0.103	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.865	0.907	30.508	0.167	0.167	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.010	0.000	35.574	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.869	0.925	37.083	0.087	0.087	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.010	0.001	30.846	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.040	0.027	32.359	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.038	0.010	33.129	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.003	0.002	29.244	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.040	0.001	27.916	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.058	-0.022	29.595	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.043	0.033	32.031	0.010	0.010	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.955	0.972	31.732	0.054	0.054	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.020	0.009	29.477	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.013	0.006	32.732	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.057	0.014	33.517	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.002	0.003	32.954	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.805	-0.897	30.463	-0.086	-0.086	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.079	-0.049	27.357	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.853	0.911	28.172	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.019	-0.006	27.907	0.008	0.008	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.019	-0.022	23.697	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.816	-0.903	23.373	-0.051	-0.051	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.822	-0.897	23.148	0.029	0.029	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.023	-0.003	21.150	0.017	0.017	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.015	-0.004	19.035	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.775	-0.843	18.311	0.125	0.125	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.866	-0.923	17.694	0.213	0.213	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.017	-0.013	15.125	0.038	0.038	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.003	0.000	13.867	0.029	0.029	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.921	0.929	14.272	-0.102	-0.102	0.000	0.000	0.000	0.000
171	A	171	CYS	0	-0.093	-0.058	12.485	0.106	0.106	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.046	-0.025	9.142	0.089	0.089	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.934	-0.970	9.707	0.588	0.588	0.000	0.000	0.000	0.000
174	A	174	MET	0	-0.043	-0.016	11.383	0.180	0.180	0.000	0.000	0.000	0.000
175	A	175	TRP	0	-0.031	-0.009	6.301	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.001	0.000	5.079	0.135	0.269	-0.001	-0.003	-0.129	0.000
177	A	177	THR	0	-0.038	0.005	8.279	-0.063	-0.063	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.744	-0.865	11.137	1.042	1.042	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.016	-0.020	12.507	-0.133	-0.133	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.020	0.015	15.834	-0.103	-0.103	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.012	0.005	14.173	-0.076	-0.076	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.893	0.923	14.889	-0.712	-0.712	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.052	-0.028	17.252	-0.076	-0.076	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.005	-0.008	19.226	-0.060	-0.060	0.000	0.000	0.000	0.000
185	A	185	ASN	0	0.012	-0.001	17.420	-0.059	-0.059	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.898	0.941	20.067	-0.475	-0.475	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.022	-0.005	23.564	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	188	HIS	0	-0.001	0.002	22.417	-0.040	-0.040	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.071	-0.026	24.066	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.008	0.014	25.857	-0.021	-0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:THR)