FMO DATABASE

FMODB ID: QVYJY

Calculation Name: 2YWJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YWJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q59055

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptH
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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2051065.669174
FMO2-HF: Nuclear repulsion	1979296.468672
FMO2-HF: Total energy	-71769.200502
FMO2-MP2: Total energy	-71978.131947

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.
-6.578	3.268	12.452	-6.322	-15.978	-0.037

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 : -0.026

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	ILE	0	-0.023	-0.011	2.301	0.545	2.334	1.974	-0.945	-2.819	-0.001
4	A	4	GLY	0	0.049	0.016	4.763	0.035	0.074	-0.001	-0.008	-0.030	0.000
5	A	5	VAL	0	0.004	-0.001	8.495	0.131	0.131	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.036	-0.018	11.259	0.018	0.018	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.049	0.018	14.628	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.028	0.001	17.459	0.001	0.001	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.094	-0.078	20.289	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.006	0.010	20.877	0.000	0.000	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.935	-0.949	19.757	-0.146	-0.146	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.001	-0.020	14.414	0.016	0.016	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.835	-0.920	14.682	-0.303	-0.303	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.941	-0.963	15.426	-0.269	-0.269	0.000	0.000	0.000	0.000
15	A	15	HIS	0	0.018	-0.003	12.353	-0.072	-0.072	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.915	-0.980	10.649	-0.610	-0.610	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.912	-0.953	10.672	-0.740	-0.740	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.004	-0.006	11.930	-0.066	-0.066	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.040	-0.027	5.596	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.973	0.993	7.200	0.438	0.438	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.911	0.965	8.772	0.408	0.408	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.089	-0.039	6.887	0.100	0.100	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.035	-0.007	6.385	0.084	0.084	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.047	-0.033	2.296	-2.859	-0.745	3.025	-1.269	-3.869	-0.011
25	A	25	GLU	-1	-0.897	-0.945	3.592	-0.056	0.816	0.002	-0.216	-0.658	0.000
26	A	26	ALA	0	-0.026	-0.009	5.101	-0.530	-0.549	-0.001	-0.013	0.032	0.000
27	A	27	LYS	1	0.951	0.983	7.726	0.232	0.232	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.971	1.003	9.822	0.289	0.289	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.001	0.001	11.546	0.059	0.059	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.872	0.933	14.264	0.097	0.097	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.855	0.903	17.861	0.032	0.032	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.029	0.008	17.491	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.877	-0.952	17.279	0.099	0.099	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.814	-0.895	14.089	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.064	-0.044	12.589	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.975	-0.980	11.683	0.543	0.543	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.037	0.019	9.152	-0.098	-0.098	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.078	-0.024	6.365	-0.041	-0.041	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.825	-0.922	2.679	0.055	2.688	3.135	-2.698	-3.070	-0.026
40	A	40	ALA	0	-0.035	-0.030	4.996	-0.107	0.100	-0.001	-0.022	-0.184	0.000
41	A	41	LEU	0	-0.033	-0.006	6.569	-0.521	-0.521	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.019	0.018	7.933	0.075	0.075	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.037	-0.033	10.916	-0.044	-0.044	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.082	0.057	13.896	0.021	0.021	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.054	0.010	16.557	0.015	0.015	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.010	-0.003	20.194	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.822	-0.904	23.701	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.071	0.036	23.997	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.095	-0.067	25.019	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.000	-0.008	26.601	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.056	0.027	20.294	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.081	0.039	23.139	0.008	0.008	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.907	0.941	24.671	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.019	0.002	23.435	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	MET	0	0.040	0.020	18.452	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.959	0.987	22.536	-0.039	-0.039	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.885	0.951	25.679	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.034	-0.036	23.038	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.049	0.033	23.123	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.008	0.003	17.084	0.013	0.013	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.045	-0.019	19.432	0.016	0.016	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.916	-0.970	21.008	0.106	0.106	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.939	0.982	17.466	-0.189	-0.189	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.030	0.009	15.276	0.025	0.025	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.927	0.980	16.767	-0.071	-0.071	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.037	-0.001	19.302	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.058	-0.016	13.802	0.038	0.038	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.015	-0.011	13.054	-0.046	-0.046	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.014	0.005	8.506	0.061	0.061	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.001	0.007	6.729	-0.192	-0.192	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.041	-0.022	9.368	0.017	0.017	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.025	0.025	10.609	-0.029	-0.029	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.011	-0.015	12.263	-0.050	-0.050	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.013	0.000	14.513	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	CYS	0	0.041	0.028	17.209	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.063	-0.023	20.585	0.018	0.018	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.047	0.009	17.516	0.015	0.015	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.041	0.006	18.506	0.023	0.023	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.050	-0.031	20.199	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.023	-0.015	20.008	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.063	0.034	15.543	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.065	-0.012	19.909	0.010	0.010	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.917	0.949	23.078	-0.105	-0.105	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.010	-0.004	25.984	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.000	-0.008	27.376	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.023	-0.001	30.003	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.040	-0.014	31.423	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.029	-0.014	32.080	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.057	0.017	27.105	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.028	-0.011	25.232	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.027	-0.003	24.343	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.028	-0.028	17.873	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.974	-0.989	21.974	0.086	0.086	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.025	-0.012	16.780	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.030	-0.002	17.271	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.790	-0.876	20.342	0.090	0.090	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.001	0.003	21.641	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.030	-0.002	24.916	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.021	-0.007	24.034	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.985	1.002	27.382	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.933	0.956	27.906	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.014	-0.017	28.955	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.043	0.034	29.568	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.037	-0.045	27.525	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.002	0.012	32.534	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.819	0.882	33.133	0.013	0.013	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.014	0.006	35.016	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.006	0.023	33.038	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.908	-0.947	32.309	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.084	-0.067	27.552	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.034	-0.010	27.687	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.855	-0.893	26.024	-0.109	-0.109	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.856	0.925	25.534	0.057	0.057	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.906	-0.950	23.863	-0.102	-0.102	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.080	-0.041	21.542	0.012	0.012	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.858	-0.930	21.603	-0.076	-0.076	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.025	-0.024	15.226	0.010	0.010	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.846	0.885	18.399	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.915	-0.956	16.815	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.052	-0.012	14.195	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.017	0.008	17.371	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.841	0.924	20.226	0.081	0.081	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.033	0.000	16.635	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.012	-0.044	19.735	0.020	0.020	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.001	0.011	20.249	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.079	0.035	21.507	0.012	0.012	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.000	-0.015	22.745	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.064	0.031	24.661	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.912	0.939	25.588	0.062	0.062	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.047	0.032	25.193	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.088	-0.019	23.768	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.056	0.023	25.253	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.019	0.005	23.297	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.989	-0.988	26.311	0.014	0.014	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.873	0.938	29.623	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.031	0.006	24.747	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.073	-0.058	25.972	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.001	-0.007	22.601	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.878	-0.939	24.704	0.055	0.055	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.904	-0.918	19.693	0.117	0.117	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.070	-0.027	19.587	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.814	-0.892	17.399	0.046	0.046	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.054	-0.037	19.717	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.004	-0.007	15.602	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.049	0.031	19.471	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.920	0.955	21.710	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.758	-0.842	25.394	-0.048	-0.048	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.012	-0.006	27.776	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.940	-0.987	30.154	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.925	0.984	28.521	0.024	0.024	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.002	0.004	23.629	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.018	-0.006	22.309	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.036	0.015	19.657	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.019	-0.004	18.920	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.948	0.964	12.075	-0.171	-0.171	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.024	0.007	15.648	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.015	0.016	14.035	0.028	0.028	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.946	0.979	9.953	-0.419	-0.419	0.000	0.000	0.000	0.000
159	A	159	TYR	0	0.014	0.006	11.063	0.072	0.072	0.000	0.000	0.000	0.000
160	A	160	MET	0	0.013	0.014	12.000	-0.040	-0.040	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.001	0.013	14.553	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.007	-0.007	14.685	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.008	-0.032	18.583	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.019	-0.009	17.678	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.022	-0.017	18.366	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.039	-0.031	14.469	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.831	-0.936	14.899	-0.202	-0.202	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.022	-0.001	16.186	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.009	0.005	18.587	0.007	0.007	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.892	-0.951	17.789	-0.222	-0.222	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.816	-0.910	16.692	-0.227	-0.227	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.021	0.019	14.562	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.006	-0.023	10.808	0.015	0.015	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.874	0.950	10.141	0.176	0.176	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.008	0.015	11.491	0.029	0.029	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.000	-0.013	7.834	0.072	0.072	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.957	0.987	6.683	0.644	0.644	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.012	-0.003	7.557	0.107	0.107	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.036	0.002	7.392	0.110	0.110	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.024	0.005	2.394	-0.944	-0.125	1.293	-0.338	-1.774	-0.002
181	A	181	GLU	-1	-0.974	-1.004	4.835	-0.404	-0.284	-0.001	-0.005	-0.115	0.000
182	A	182	ASN	0	-0.041	-0.017	6.232	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	183	CYS	0	-0.147	-0.053	7.790	-0.080	-0.080	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.021	-0.002	2.644	-0.857	-0.425	1.665	-0.486	-1.611	0.000
185	A	185	LYS	1	0.921	0.979	2.561	-0.838	0.002	1.362	-0.322	-1.880	0.003

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