FMO DATABASE

FMODB ID: KG9M3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2053081.914063
FMO2-HF: Nuclear repulsion	1981311.929621
FMO2-HF: Total energy	-71769.984442
FMO2-MP2: Total energy	-71978.990552

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.
-13.597	-4.416	15.113	-7.442	-16.853	-0.04

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 : -0.027 / q_NPA : 0.004

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	-0.018	-0.010	2.475	0.879	3.209	2.634	-1.480	-3.484	0.004
4	A	4	GLY	0	0.049	0.019	4.920	-0.346	-0.325	-0.001	-0.006	-0.015	0.000
5	A	5	VAL	0	-0.001	-0.003	8.680	0.298	0.298	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.031	-0.017	11.363	-0.059	-0.059	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.059	0.021	14.780	0.018	0.018	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.018	0.007	17.566	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.093	-0.067	20.444	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.008	0.010	20.954	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.921	-0.945	19.688	-0.201	-0.201	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.018	-0.022	14.306	0.027	0.027	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.787	-0.900	14.593	-0.340	-0.340	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.939	-0.957	15.251	-0.161	-0.161	0.000	0.000	0.000	0.000
15	A	15	HIS	0	0.017	-0.008	12.256	-0.047	-0.047	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.877	-0.960	10.517	-0.664	-0.664	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.855	-0.902	10.456	-0.586	-0.586	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.006	0.004	11.664	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.024	-0.020	5.336	0.120	0.120	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.915	0.957	7.009	0.557	0.557	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.844	0.917	8.792	0.313	0.313	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.082	-0.035	6.901	0.128	0.128	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.046	-0.017	6.374	0.274	0.274	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.048	-0.034	2.322	-2.295	-0.501	4.278	-1.391	-4.681	-0.012
25	A	25	GLU	-1	-0.894	-0.943	3.641	-2.693	-1.740	0.002	-0.279	-0.676	0.000
26	A	26	ALA	0	-0.020	-0.007	5.051	-0.222	-0.230	-0.001	-0.015	0.024	0.000
27	A	27	LYS	1	0.912	0.951	7.669	0.897	0.897	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.895	0.963	9.909	0.559	0.559	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.006	-0.003	11.713	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.871	0.925	14.452	0.276	0.276	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.847	0.897	18.065	0.211	0.211	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.025	0.007	17.750	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.864	-0.947	17.312	-0.181	-0.181	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.800	-0.883	14.224	-0.425	-0.425	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.065	-0.028	12.623	-0.086	-0.086	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.955	-0.974	11.714	-0.437	-0.437	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.035	0.019	9.182	-0.093	-0.093	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.082	-0.024	6.394	-0.493	-0.493	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.820	-0.913	2.440	-4.436	-2.304	4.780	-3.254	-3.657	-0.032
40	A	40	ALA	0	-0.030	-0.032	5.035	0.012	0.232	-0.001	-0.030	-0.190	0.000
41	A	41	LEU	0	-0.046	-0.012	6.426	-0.584	-0.601	-0.001	-0.002	0.020	0.000
42	A	42	ILE	0	0.027	0.019	7.928	0.127	0.127	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.039	-0.031	11.039	-0.138	-0.138	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.078	0.059	14.012	0.033	0.033	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.046	0.006	16.605	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.015	0.000	20.232	0.016	0.016	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.773	-0.872	23.723	0.028	0.028	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.053	0.034	24.096	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.095	-0.080	25.139	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.008	-0.014	26.721	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.055	0.026	20.459	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.082	0.040	23.330	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.912	0.944	24.872	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.026	-0.002	23.570	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	MET	0	0.041	0.019	18.693	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.890	0.949	22.776	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.891	0.958	25.885	0.061	0.061	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.028	-0.035	23.316	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.052	0.035	23.402	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.001	-0.001	17.242	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.038	-0.014	19.402	0.021	0.021	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.829	-0.929	20.905	0.022	0.022	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.951	0.998	17.281	0.102	0.102	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.030	0.013	15.222	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.825	0.924	16.709	-0.047	-0.047	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.085	-0.038	19.281	0.013	0.013	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.049	-0.013	13.822	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.013	-0.007	12.837	0.037	0.037	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.030	0.015	8.559	0.061	0.061	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.006	0.006	6.351	-0.153	-0.153	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.046	-0.027	9.228	0.029	0.029	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.025	0.026	10.605	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.007	-0.013	12.169	-0.089	-0.089	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.016	0.000	14.745	0.015	0.015	0.000	0.000	0.000	0.000
75	A	75	CYS	0	0.033	0.021	17.236	-0.037	-0.037	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.051	-0.011	20.614	0.009	0.009	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.039	0.007	17.627	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.035	0.008	18.624	0.017	0.017	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.056	-0.036	20.190	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.022	-0.008	20.127	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.062	0.038	15.341	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.062	-0.015	19.719	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.889	0.938	22.214	-0.174	-0.174	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.008	-0.004	25.833	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.010	0.003	27.234	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.020	0.000	29.787	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.034	-0.013	31.547	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.026	-0.011	31.968	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.048	0.020	26.918	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.018	-0.004	25.222	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.016	0.006	24.201	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.021	-0.004	17.704	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.939	-0.970	21.826	0.078	0.078	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.007	-0.001	16.766	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.024	-0.004	17.256	0.008	0.008	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.809	-0.881	20.212	0.145	0.145	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.003	0.002	21.216	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.027	-0.003	24.762	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.000	-0.016	23.752	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.899	0.947	27.155	-0.083	-0.083	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.896	0.922	27.848	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.030	-0.018	28.995	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.044	0.035	29.481	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.025	-0.032	27.761	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.001	0.012	32.503	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.827	0.880	33.164	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.009	0.005	35.002	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.010	0.022	33.082	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.912	-0.947	32.245	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.087	-0.077	27.460	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.025	-0.009	27.715	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.850	-0.895	26.095	0.014	0.014	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.831	0.898	25.601	-0.074	-0.074	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.891	-0.949	23.888	0.084	0.084	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.086	-0.045	21.645	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.826	-0.903	21.632	0.140	0.140	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.029	-0.028	15.366	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.873	0.905	19.181	-0.264	-0.264	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.914	-0.955	17.623	0.288	0.288	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.051	-0.013	14.418	0.025	0.025	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.018	0.014	17.805	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.837	0.917	20.221	-0.093	-0.093	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.035	-0.010	16.549	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.017	-0.032	19.743	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.006	0.018	20.296	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.076	0.035	21.512	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.004	-0.013	22.630	0.010	0.010	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.056	0.035	24.306	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.918	0.948	25.554	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.046	0.035	25.160	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.077	-0.014	23.766	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.050	0.028	25.269	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.032	0.009	23.225	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.902	-0.925	26.139	0.073	0.073	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.851	0.918	29.383	-0.084	-0.084	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.032	0.007	24.901	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.069	-0.057	26.016	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.009	-0.013	22.843	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.890	-0.944	24.820	0.142	0.142	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.895	-0.910	19.475	0.244	0.244	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.075	-0.027	19.749	0.032	0.032	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.836	-0.909	17.508	0.306	0.306	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.054	-0.038	20.163	0.015	0.015	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.010	-0.004	16.188	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.050	0.033	20.151	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.919	0.953	22.020	-0.142	-0.142	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.747	-0.823	25.603	0.080	0.080	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.010	0.006	27.875	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.856	-0.928	30.409	0.083	0.083	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.832	0.916	28.650	-0.071	-0.071	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.003	0.001	23.989	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.023	-0.002	22.392	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.038	0.016	19.837	0.008	0.008	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.020	-0.010	19.041	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.902	0.941	11.948	-0.556	-0.556	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.027	0.007	15.755	-0.039	-0.039	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.051	0.035	14.162	0.019	0.019	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.925	0.970	9.816	-0.388	-0.388	0.000	0.000	0.000	0.000
159	A	159	TYR	0	0.007	0.000	11.013	0.122	0.122	0.000	0.000	0.000	0.000
160	A	160	MET	0	0.014	0.019	12.278	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.002	0.013	14.403	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.005	-0.004	14.886	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.010	-0.036	18.701	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.020	-0.014	17.726	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.023	-0.022	18.278	0.019	0.019	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.027	-0.022	14.309	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.798	-0.907	14.734	0.022	0.022	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.025	-0.007	16.018	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.007	0.003	18.437	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.871	-0.940	17.723	-0.030	-0.030	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.822	-0.912	16.669	0.079	0.079	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.022	0.021	14.601	0.043	0.043	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.006	-0.021	10.788	0.068	0.068	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.862	0.934	10.116	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.007	0.003	11.480	0.098	0.098	0.000	0.000	0.000	0.000
176	A	176	TYR	0	-0.021	-0.031	7.948	0.127	0.127	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.938	0.984	6.661	0.099	0.099	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.007	-0.008	7.709	0.260	0.260	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.047	0.005	7.209	0.134	0.134	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.021	0.004	2.412	-0.719	-0.406	1.786	-0.372	-1.727	0.001
181	A	181	GLU	-1	-0.882	-0.935	5.464	0.789	0.789	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.029	-0.011	6.888	-0.233	-0.233	0.000	0.000	0.000	0.000
183	A	183	CYS	0	-0.141	-0.055	8.334	-0.268	-0.268	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.015	0.002	2.554	-1.156	-0.536	1.442	-0.464	-1.598	-0.001
185	A	185	LYS	1	0.826	0.914	2.818	-2.744	-1.921	0.195	-0.149	-0.869	0.000

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