FMO DATABASE

FMODB ID: 987Y2

Calculation Name: 3F5T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F5T

Chain ID: A

ChEMBL ID:

UniProt ID: A5A5U1

Base Structure: X-ray

Registration Date: 2023-09-22

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1817373.074177
FMO2-HF: Nuclear repulsion	1740869.333044
FMO2-HF: Total energy	-76503.741133
FMO2-MP2: Total energy	-76724.252088

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:5:THR)

Summations of interaction energy for fragment #1(A:5: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.
-7.326	-1.693	1.701	-2.824	-4.508	-0.009

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.000

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	7	SER	0	0.040	0.017	2.587	-5.522	-2.457	0.680	-1.578	-2.166	-0.006
4	A	8	SER	0	0.017	-0.007	2.372	-1.882	-0.039	1.011	-1.026	-1.827	-0.003
5	A	9	PHE	0	0.011	0.020	4.112	0.587	0.932	0.001	-0.096	-0.250	0.000
6	A	10	GLN	0	0.020	-0.002	6.040	0.002	0.002	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.023	0.022	7.010	0.079	0.079	0.000	0.000	0.000	0.000
8	A	12	ASP	-1	-0.816	-0.888	8.058	0.126	0.126	0.000	0.000	0.000	0.000
9	A	13	CYS	0	-0.089	-0.043	9.859	0.037	0.037	0.000	0.000	0.000	0.000
10	A	14	PHE	0	-0.041	0.004	11.843	0.014	0.014	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.033	0.011	11.705	0.007	0.007	0.000	0.000	0.000	0.000
12	A	16	TRP	0	-0.040	-0.035	14.191	0.005	0.005	0.000	0.000	0.000	0.000
13	A	17	HIS	0	-0.014	-0.012	16.037	0.004	0.004	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.026	-0.007	17.372	0.000	0.000	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.784	0.883	15.155	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	20	LYS	1	0.767	0.871	20.268	-0.051	-0.051	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.996	0.984	22.342	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	22	PHE	0	0.038	0.023	24.832	0.000	0.000	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.005	-0.008	25.438	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.881	-0.910	25.906	0.042	0.042	0.000	0.000	0.000	0.000
21	A	25	GLN	0	-0.109	-0.059	27.640	0.006	0.006	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.844	-0.919	29.862	0.005	0.005	0.000	0.000	0.000	0.000
23	A	27	LEU	0	-0.049	-0.002	31.646	0.001	0.001	0.000	0.000	0.000	0.000
24	A	28	GLY	0	0.038	0.014	28.030	0.002	0.002	0.000	0.000	0.000	0.000
25	A	29	ASP	-1	-0.780	-0.919	26.982	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	30	ALA	0	-0.024	0.003	27.363	0.004	0.004	0.000	0.000	0.000	0.000
27	A	31	PRO	0	0.082	0.025	24.957	0.004	0.004	0.000	0.000	0.000	0.000
28	A	32	PHE	0	-0.046	-0.030	22.577	0.002	0.002	0.000	0.000	0.000	0.000
29	A	33	LEU	0	0.012	-0.001	22.314	0.006	0.006	0.000	0.000	0.000	0.000
30	A	34	ASP	-1	-0.890	-0.941	23.215	0.032	0.032	0.000	0.000	0.000	0.000
31	A	35	ARG	1	0.900	0.962	18.848	0.028	0.028	0.000	0.000	0.000	0.000
32	A	36	LEU	0	0.013	0.029	18.202	0.013	0.013	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.986	0.995	19.014	-0.038	-0.038	0.000	0.000	0.000	0.000
34	A	38	ALA	0	-0.004	0.002	17.944	0.019	0.019	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.777	-0.879	14.700	0.081	0.081	0.000	0.000	0.000	0.000
36	A	40	GLN	0	-0.019	0.008	14.455	0.043	0.043	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.012	-0.016	15.992	0.033	0.033	0.000	0.000	0.000	0.000
38	A	42	SER	0	-0.008	-0.012	12.533	0.054	0.054	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.001	-0.007	10.153	0.112	0.112	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.895	0.949	11.877	-0.100	-0.100	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.015	0.010	12.990	0.035	0.035	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.833	0.895	6.411	-0.674	-0.674	0.000	0.000	0.000	0.000
43	A	47	GLY	0	0.044	0.026	8.265	0.194	0.194	0.000	0.000	0.000	0.000
44	A	48	ASN	0	-0.054	-0.038	10.378	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.009	-0.004	7.589	-0.050	-0.050	0.000	0.000	0.000	0.000
46	A	50	LEU	0	-0.071	-0.031	3.636	-0.361	0.019	0.009	-0.124	-0.265	0.000
47	A	51	GLY	0	-0.007	0.030	7.702	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.060	-0.035	7.737	0.013	0.013	0.000	0.000	0.000	0.000
49	A	53	ASP	-1	-0.845	-0.931	10.846	0.288	0.288	0.000	0.000	0.000	0.000
50	A	54	ILE	0	0.047	0.015	13.329	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.834	-0.855	14.488	0.124	0.124	0.000	0.000	0.000	0.000
52	A	56	THR	0	-0.027	-0.047	13.243	0.006	0.006	0.000	0.000	0.000	0.000
53	A	57	ALA	0	-0.004	0.001	10.268	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	58	THR	0	0.024	-0.007	11.477	-0.062	-0.062	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.762	0.853	14.028	-0.186	-0.186	0.000	0.000	0.000	0.000
56	A	60	ALA	0	0.023	0.008	10.650	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	61	GLY	0	0.050	0.006	10.847	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	62	LYS	1	0.929	0.970	11.819	-0.099	-0.099	0.000	0.000	0.000	0.000
59	A	63	GLN	0	0.026	0.019	13.700	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	64	ILE	0	-0.046	-0.018	6.909	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.022	-0.011	11.207	-0.064	-0.064	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.893	-0.983	13.176	0.024	0.024	0.000	0.000	0.000	0.000
63	A	67	ARG	1	0.789	0.896	14.632	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	68	ILE	0	0.023	0.010	11.788	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.090	-0.027	15.248	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.847	-0.943	18.245	0.011	0.011	0.000	0.000	0.000	0.000
67	A	71	GLY	0	-0.071	-0.032	19.092	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.872	-0.908	22.436	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	73	SER	0	-0.049	-0.021	20.029	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.759	-0.843	22.309	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.904	0.953	18.223	0.112	0.112	0.000	0.000	0.000	0.000
72	A	76	ALA	0	-0.031	-0.036	23.994	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.007	0.016	27.203	0.002	0.002	0.000	0.000	0.000	0.000
74	A	78	LYS	1	0.827	0.887	28.552	0.027	0.027	0.000	0.000	0.000	0.000
75	A	79	MET	0	0.034	0.000	33.392	0.002	0.002	0.000	0.000	0.000	0.000
76	A	80	PRO	0	0.058	0.044	31.510	0.000	0.000	0.000	0.000	0.000	0.000
77	A	81	ALA	0	-0.055	-0.019	32.349	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	82	SER	0	0.005	0.008	30.977	0.001	0.001	0.000	0.000	0.000	0.000
79	A	83	ARG	1	0.967	0.974	33.211	0.029	0.029	0.000	0.000	0.000	0.000
80	A	84	TYR	0	-0.037	-0.036	33.386	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.015	0.011	35.447	0.003	0.003	0.000	0.000	0.000	0.000
82	A	86	THR	0	-0.026	-0.023	36.649	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.700	-0.788	39.447	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	88	MET	0	-0.073	-0.026	38.432	0.001	0.001	0.000	0.000	0.000	0.000
85	A	89	THR	0	0.018	-0.005	38.912	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	90	LEU	0	0.034	-0.014	33.000	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.792	-0.839	36.258	-0.039	-0.039	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.717	-0.829	38.799	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	93	MET	0	-0.066	-0.032	34.216	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	94	SER	0	-0.069	-0.041	34.087	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	95	ARG	1	0.788	0.882	35.799	0.035	0.035	0.000	0.000	0.000	0.000
92	A	96	ASP	-1	-0.878	-0.937	37.885	-0.054	-0.054	0.000	0.000	0.000	0.000
93	A	97	TRP	0	-0.099	-0.062	39.306	0.004	0.004	0.000	0.000	0.000	0.000
94	A	98	PHE	0	-0.021	-0.010	41.449	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	99	MET	0	-0.039	0.012	41.419	0.001	0.001	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.012	-0.010	45.825	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	101	MET	0	-0.037	-0.023	48.923	0.000	0.000	0.000	0.000	0.000	0.000
98	A	102	PRO	0	0.000	-0.006	43.583	0.000	0.000	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.955	0.999	44.708	0.035	0.035	0.000	0.000	0.000	0.000
100	A	104	GLN	0	-0.005	-0.015	39.000	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.935	0.974	39.979	0.044	0.044	0.000	0.000	0.000	0.000
102	A	106	VAL	0	0.042	0.017	33.891	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	107	ALA	0	-0.067	-0.042	37.100	0.002	0.002	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.061	0.038	35.306	0.000	0.000	0.000	0.000	0.000	0.000
105	A	109	SER	0	-0.026	-0.022	30.754	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.007	0.018	32.457	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	111	CYS	0	-0.047	-0.015	34.251	0.002	0.002	0.000	0.000	0.000	0.000
108	A	112	ILE	0	0.011	0.007	36.157	0.001	0.001	0.000	0.000	0.000	0.000
109	A	113	LYS	1	0.855	0.908	36.606	0.057	0.057	0.000	0.000	0.000	0.000
110	A	114	MET	0	0.025	0.011	41.701	0.001	0.001	0.000	0.000	0.000	0.000
111	A	115	ASP	-1	-0.732	-0.865	45.341	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	116	GLN	0	-0.018	-0.030	47.840	0.000	0.000	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.000	0.004	50.807	0.001	0.001	0.000	0.000	0.000	0.000
114	A	118	ILE	0	-0.053	-0.014	50.256	0.001	0.001	0.000	0.000	0.000	0.000
115	A	119	MET	0	0.041	0.027	53.293	0.000	0.000	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.840	-0.889	56.648	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.762	0.875	54.771	0.024	0.024	0.000	0.000	0.000	0.000
118	A	122	THR	0	-0.006	-0.010	55.445	0.000	0.000	0.000	0.000	0.000	0.000
119	A	123	ILE	0	0.002	-0.008	49.681	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	124	ILE	0	-0.026	-0.005	48.662	0.001	0.001	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.027	-0.002	45.279	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.846	0.895	43.084	0.033	0.033	0.000	0.000	0.000	0.000
123	A	127	ALA	0	-0.027	-0.034	39.877	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	128	ASN	0	0.028	0.032	36.055	0.004	0.004	0.000	0.000	0.000	0.000
125	A	129	PHE	0	0.015	-0.003	35.085	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	130	SER	0	0.047	0.030	32.250	0.003	0.003	0.000	0.000	0.000	0.000
127	A	131	VAL	0	-0.015	-0.016	34.852	0.001	0.001	0.000	0.000	0.000	0.000
128	A	132	ILE	0	-0.003	-0.005	34.219	0.000	0.000	0.000	0.000	0.000	0.000
129	A	133	PHE	0	-0.027	-0.017	37.491	0.001	0.001	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.935	-0.963	40.997	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	135	ARG	1	0.823	0.883	36.142	0.038	0.038	0.000	0.000	0.000	0.000
132	A	136	LEU	0	0.013	0.016	36.737	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	137	GLU	-1	-0.857	-0.900	32.757	-0.044	-0.044	0.000	0.000	0.000	0.000
134	A	138	THR	0	-0.020	-0.017	29.761	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.019	-0.001	33.172	0.002	0.002	0.000	0.000	0.000	0.000
136	A	140	ILE	0	-0.050	-0.034	30.348	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	141	LEU	0	-0.009	-0.015	33.144	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	142	LEU	0	-0.001	0.008	36.048	0.003	0.003	0.000	0.000	0.000	0.000
139	A	143	ARG	1	0.770	0.863	37.710	0.047	0.047	0.000	0.000	0.000	0.000
140	A	144	ALA	0	0.014	0.010	42.146	0.002	0.002	0.000	0.000	0.000	0.000
141	A	145	PHE	0	-0.034	-0.022	42.305	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	146	THR	0	-0.010	-0.026	47.781	0.001	0.001	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.788	-0.871	50.964	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	148	GLU	-1	-0.914	-0.936	53.045	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	149	GLY	0	-0.015	-0.005	49.132	0.000	0.000	0.000	0.000	0.000	0.000
146	A	150	ALA	0	-0.018	-0.010	47.355	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	151	ILE	0	-0.014	-0.008	41.409	0.001	0.001	0.000	0.000	0.000	0.000
148	A	152	VAL	0	0.033	0.006	45.367	0.000	0.000	0.000	0.000	0.000	0.000
149	A	153	GLY	0	0.016	-0.006	44.216	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.792	-0.867	37.720	-0.055	-0.055	0.000	0.000	0.000	0.000
151	A	155	ILE	0	-0.006	-0.002	37.707	0.000	0.000	0.000	0.000	0.000	0.000
152	A	156	SER	0	0.041	0.014	33.513	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	157	PRO	0	-0.019	0.005	30.729	0.000	0.000	0.000	0.000	0.000	0.000
154	A	158	LEU	0	0.006	-0.003	29.473	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	159	PRO	0	-0.002	-0.015	24.347	0.000	0.000	0.000	0.000	0.000	0.000
156	A	160	SER	0	-0.036	-0.018	25.432	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	161	LEU	0	0.014	-0.007	21.001	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	162	PRO	0	-0.045	-0.008	24.784	0.002	0.002	0.000	0.000	0.000	0.000
159	A	163	GLY	0	0.062	0.055	28.363	0.002	0.002	0.000	0.000	0.000	0.000
160	A	164	HIS	0	-0.013	-0.005	29.132	0.006	0.006	0.000	0.000	0.000	0.000
161	A	165	THR	0	0.041	-0.010	32.877	0.001	0.001	0.000	0.000	0.000	0.000
162	A	166	GLY	0	0.047	0.008	35.535	0.000	0.000	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.801	-0.887	38.497	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	168	ASP	-1	-0.866	-0.903	36.210	-0.049	-0.049	0.000	0.000	0.000	0.000
165	A	169	VAL	0	0.007	-0.011	36.833	0.000	0.000	0.000	0.000	0.000	0.000
166	A	170	LYS	1	0.830	0.910	39.490	0.033	0.033	0.000	0.000	0.000	0.000
167	A	171	ASN	0	-0.023	-0.022	42.158	0.003	0.003	0.000	0.000	0.000	0.000
168	A	172	ALA	0	-0.006	-0.002	40.178	0.001	0.001	0.000	0.000	0.000	0.000
169	A	173	ILE	0	0.033	0.013	42.152	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	GLY	0	0.030	0.030	44.637	0.001	0.001	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.041	-0.026	44.765	0.001	0.001	0.000	0.000	0.000	0.000
172	A	176	LEU	0	-0.048	-0.014	43.472	0.000	0.000	0.000	0.000	0.000	0.000
173	A	177	ILE	0	-0.008	-0.013	46.477	0.000	0.000	0.000	0.000	0.000	0.000
174	A	178	GLY	0	0.054	0.031	49.673	0.001	0.001	0.000	0.000	0.000	0.000
175	A	179	GLY	0	-0.075	-0.050	49.410	0.001	0.001	0.000	0.000	0.000	0.000
176	A	180	LEU	0	-0.001	-0.014	47.885	0.000	0.000	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.894	-0.947	51.506	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	182	TRP	0	-0.057	-0.015	54.075	0.001	0.001	0.000	0.000	0.000	0.000
179	A	183	ASN	0	-0.123	-0.056	53.844	0.001	0.001	0.000	0.000	0.000	0.000
180	A	184	ASP	-1	-0.861	-0.933	56.712	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	185	ASN	0	-0.084	-0.054	54.077	0.001	0.001	0.000	0.000	0.000	0.000
182	A	186	THR	0	-0.002	0.002	56.270	0.000	0.000	0.000	0.000	0.000	0.000
183	A	187	VAL	0	0.002	-0.002	50.275	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	188	ARG	1	0.832	0.902	52.120	0.024	0.024	0.000	0.000	0.000	0.000
185	A	189	VAL	0	0.005	-0.006	47.583	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	190	THR	0	-0.022	-0.030	45.304	0.002	0.002	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.878	-0.958	48.340	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	192	THR	0	-0.052	-0.059	42.445	0.001	0.001	0.000	0.000	0.000	0.000
189	A	193	ILE	0	-0.004	-0.004	43.220	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	194	GLN	0	-0.007	-0.003	45.135	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	195	ARG	1	0.908	0.975	46.659	0.022	0.022	0.000	0.000	0.000	0.000
192	A	196	PHE	0	-0.055	-0.035	42.152	0.001	0.001	0.000	0.000	0.000	0.000
193	A	197	ALA	0	-0.016	0.008	42.493	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)