FMO DATABASE

FMODB ID: VR411

Calculation Name: 3C0T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C0T

Chain ID: A

ChEMBL ID:

UniProt ID: O14198

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	OptAll
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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2471463.862706
FMO2-HF: Nuclear repulsion	2386996.105376
FMO2-HF: Total energy	-84467.75733
FMO2-MP2: Total energy	-84713.5915

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:MET)

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

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.
-25.055	-15.79	21.499	-10.739	-20.027	-0.071

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.007

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	GLU	-1	-0.794	-0.877	2.908	-5.124	-2.261	0.267	-1.399	-1.730	-0.006
4	A	4	LEU	0	-0.022	-0.013	5.068	0.539	0.622	-0.001	-0.008	-0.075	0.000
5	A	5	TYR	0	-0.024	-0.046	8.452	0.183	0.183	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.019	-0.003	10.995	0.077	0.077	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.011	0.004	13.792	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.027	0.006	16.418	0.037	0.037	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.019	-0.001	19.429	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.008	0.004	22.146	0.022	0.022	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.022	0.008	24.425	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.141	0.069	27.421	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.982	0.990	28.349	0.099	0.099	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.779	0.874	26.447	0.117	0.117	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.032	0.025	22.286	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.863	-0.927	26.201	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.021	0.017	28.277	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	0.005	22.878	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.058	0.036	22.859	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.033	-0.011	24.567	0.025	0.025	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.058	-0.039	25.820	0.012	0.012	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.029	-0.003	19.406	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.024	-0.010	22.713	0.021	0.021	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.893	0.971	24.275	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.100	-0.082	23.462	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.047	-0.003	18.105	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.864	-0.921	18.332	0.212	0.212	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.023	-0.008	18.356	0.015	0.015	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.031	-0.015	19.227	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.859	0.932	11.957	-0.326	-0.326	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.007	-0.046	18.221	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.076	-0.035	13.442	0.033	0.033	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.061	0.027	16.941	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.823	-0.877	11.991	-0.188	-0.188	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.026	0.005	16.246	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.026	-0.038	8.745	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.014	-0.013	15.483	0.028	0.028	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.005	0.002	14.429	-0.062	-0.062	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.027	-0.036	15.887	0.070	0.070	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.834	0.906	16.581	0.211	0.211	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.018	-0.004	17.586	0.035	0.035	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.871	0.956	20.170	0.206	0.206	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.830	-0.935	23.787	-0.209	-0.209	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.049	-0.029	26.555	0.016	0.016	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.040	0.006	26.360	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.083	0.038	27.179	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.083	-0.031	27.967	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.015	-0.011	22.533	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.007	0.000	22.881	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.958	0.971	20.686	0.419	0.419	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.070	0.036	16.376	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.023	0.019	16.065	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.837	-0.903	11.370	-0.940	-0.940	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.065	-0.037	11.255	-0.111	-0.111	0.000	0.000	0.000	0.000
55	A	55	TRP	0	-0.026	-0.023	13.578	0.088	0.088	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.036	0.020	11.896	-0.169	-0.169	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.819	0.883	9.937	1.312	1.312	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.004	-0.002	10.453	-0.075	-0.075	0.000	0.000	0.000	0.000
59	A	59	CYS	0	-0.013	-0.005	10.916	0.035	0.035	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.021	0.018	12.965	0.090	0.090	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.005	-0.016	14.690	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.012	-0.002	16.263	0.019	0.019	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.836	-0.885	18.608	0.052	0.052	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.101	-0.040	19.282	0.027	0.027	0.000	0.000	0.000	0.000
65	A	65	HIS	0	-0.025	-0.027	20.930	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.863	-0.899	23.687	0.046	0.046	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.921	-0.988	27.218	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.020	-0.025	28.092	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.828	-0.900	26.946	0.014	0.014	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.018	-0.022	28.440	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.903	-0.940	27.345	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.045	0.025	19.559	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.046	-0.008	21.266	0.017	0.017	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.839	0.903	21.090	0.030	0.030	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.084	-0.035	22.801	0.022	0.022	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.020	-0.007	18.209	0.009	0.009	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.030	0.004	14.017	0.065	0.065	0.000	0.000	0.000	0.000
78	A	78	TRP	0	-0.030	-0.009	14.169	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.034	-0.030	8.669	0.178	0.178	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.014	-0.004	8.964	-0.081	-0.081	0.000	0.000	0.000	0.000
81	A	81	TYR	0	0.028	0.008	3.875	0.015	0.261	0.001	-0.032	-0.216	0.000
82	A	82	LEU	0	0.010	0.011	6.658	0.376	0.376	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.844	-0.886	6.684	-2.745	-2.745	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.021	0.009	7.685	0.568	0.568	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.038	-0.029	9.334	-0.069	-0.069	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.022	0.012	11.321	-0.055	-0.055	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.848	-0.935	9.907	-0.878	-0.878	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.009	-0.003	13.764	0.053	0.053	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.935	0.944	17.477	0.317	0.317	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.782	0.889	13.633	0.666	0.666	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.879	-0.936	17.714	-0.463	-0.463	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.942	-0.964	20.389	-0.235	-0.235	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.798	0.899	16.252	0.365	0.365	0.000	0.000	0.000	0.000
94	A	94	CYS	0	-0.027	-0.010	12.044	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.067	0.050	13.110	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.021	-0.015	7.986	-0.071	-0.071	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.786	0.863	6.736	2.837	2.837	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.041	0.038	4.883	-1.141	-1.141	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.032	-0.015	2.336	0.384	1.683	1.073	-0.608	-1.764	0.000
100	A	100	ASN	0	0.026	0.019	2.440	-8.454	-6.638	4.783	-2.749	-3.850	-0.036
101	A	101	ARG	1	0.890	0.922	2.486	-6.580	-8.037	6.855	-1.924	-3.475	0.006
102	A	102	ALA	0	0.004	0.015	4.663	0.584	0.691	-0.001	-0.005	-0.101	0.000
103	A	103	LYS	1	0.886	0.927	8.090	-0.756	-0.756	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.018	0.003	10.975	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.025	-0.006	14.623	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.015	0.018	18.186	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.038	0.025	21.867	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.004	-0.037	22.530	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.029	0.016	15.671	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.015	-0.015	18.808	-0.032	-0.032	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.809	-0.874	20.125	-0.090	-0.090	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.023	-0.009	17.379	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.035	0.004	15.684	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.856	-0.903	18.805	-0.188	-0.188	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.827	0.901	22.251	0.098	0.098	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.061	-0.013	15.858	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.003	0.020	20.390	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.027	-0.008	14.835	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.853	-0.930	20.838	-0.197	-0.197	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.019	0.005	20.426	-0.040	-0.040	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.051	-0.014	19.708	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	HIS	0	-0.017	-0.026	17.876	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.748	-0.860	19.087	-0.208	-0.208	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.035	-0.007	13.297	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.013	0.016	18.604	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.061	-0.017	13.994	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.099	0.051	17.194	0.029	0.029	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.003	-0.020	18.266	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.017	0.011	18.517	0.031	0.031	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.800	-0.883	11.258	0.064	0.064	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.023	0.009	15.211	0.026	0.026	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.002	-0.011	11.608	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.062	0.028	14.855	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.007	0.000	15.176	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.894	-0.942	12.077	0.403	0.403	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.086	-0.041	10.648	0.050	0.050	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.021	0.013	9.293	0.114	0.114	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.011	-0.011	11.315	-0.157	-0.157	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.800	0.875	10.877	0.216	0.216	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.001	-0.001	14.653	-0.056	-0.056	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.002	-0.021	13.263	0.036	0.036	0.000	0.000	0.000	0.000
142	A	142	GLN	0	0.005	0.007	18.323	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.000	-0.010	17.424	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.017	0.000	19.832	0.017	0.017	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.001	-0.002	21.673	-0.027	-0.027	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.019	0.005	22.923	0.018	0.018	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.008	0.006	25.800	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.016	-0.015	28.490	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.007	0.000	25.700	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.801	0.881	21.814	0.195	0.195	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.009	0.014	24.838	0.022	0.022	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.040	0.016	22.594	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.911	0.964	25.217	0.055	0.055	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.012	0.030	28.045	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.025	-0.014	29.432	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.001	-0.009	24.575	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	157	HIS	0	-0.003	-0.002	26.628	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.033	0.027	25.112	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	159	MET	0	-0.034	-0.016	22.394	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.046	-0.031	26.167	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.898	-0.949	28.616	-0.107	-0.107	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.948	-0.966	30.618	-0.105	-0.105	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.050	-0.014	22.025	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.071	-0.035	23.911	0.012	0.012	0.000	0.000	0.000	0.000
165	A	165	TRP	0	0.016	0.009	21.036	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.006	-0.003	16.101	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.011	-0.012	16.826	0.029	0.029	0.000	0.000	0.000	0.000
168	A	168	HIS	0	-0.027	-0.009	8.920	0.115	0.115	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.026	0.007	12.701	0.081	0.081	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.031	-0.038	6.182	-0.175	-0.175	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.014	-0.008	7.260	0.471	0.471	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.016	-0.025	2.808	-2.198	-1.482	4.725	-1.589	-3.853	-0.009
173	A	173	VAL	0	0.009	0.003	3.170	0.475	1.350	0.044	-0.165	-0.753	0.000
174	A	174	ALA	0	-0.023	-0.017	2.181	-5.230	-3.241	3.264	-2.390	-2.864	-0.015
175	A	175	ASP	-1	-0.803	-0.910	2.832	1.036	1.707	0.490	0.137	-1.298	-0.011
176	A	176	ALA	0	0.017	0.000	4.582	-0.649	-0.592	-0.001	-0.007	-0.048	0.000
177	A	177	SER	0	-0.025	-0.014	6.056	-0.213	-0.213	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.000	0.019	8.141	-0.136	-0.136	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.061	0.013	9.905	-0.071	-0.071	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.001	0.008	12.360	-0.054	-0.054	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.007	0.003	8.692	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	MET	0	0.020	0.023	7.450	-0.146	-0.146	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.011	0.003	10.266	-0.050	-0.050	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.924	0.963	12.176	-0.171	-0.171	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.066	0.032	9.332	0.025	0.025	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.739	-0.849	11.315	-0.440	-0.440	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.014	0.007	13.657	0.021	0.021	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.020	0.006	13.727	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.045	0.021	10.643	0.013	0.013	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.063	-0.041	14.931	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.811	0.898	17.965	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.041	0.028	15.977	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.851	0.934	18.589	0.218	0.218	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.010	-0.016	19.914	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.004	0.017	21.622	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.042	0.017	18.577	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.054	-0.024	22.694	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.016	-0.005	24.848	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.027	-0.014	22.917	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	CYS	0	-0.014	-0.017	21.717	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.765	-0.865	22.932	-0.241	-0.241	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.055	-0.021	17.346	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.881	0.930	18.747	0.335	0.335	0.000	0.000	0.000	0.000
204	A	204	ASN	0	0.040	0.011	15.419	-0.134	-0.134	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.032	0.014	15.822	0.072	0.072	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.841	0.931	15.210	0.618	0.618	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.029	0.017	11.128	0.014	0.014	0.000	0.000	0.000	0.000

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