FMO DATABASE

FMODB ID: 4J98N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2055915.408587
FMO2-HF: Nuclear repulsion	1984145.127753
FMO2-HF: Total energy	-71770.280834
FMO2-MP2: Total energy	-71979.267638

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.
-15.71	-6.866	14.065	-7.221	-15.688	-0.043

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 : -0.029 / 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	-0.020	-0.010	2.682	1.044	3.026	1.839	-1.175	-2.646	0.003
4	A	4	GLY	0	0.046	0.014	5.607	-0.489	-0.489	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.003	-0.013	9.431	0.266	0.266	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.030	-0.014	12.079	-0.081	-0.081	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.071	0.036	15.596	0.016	0.016	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.009	0.004	18.070	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.107	-0.066	21.003	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.025	0.020	21.681	0.014	0.014	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.882	-0.927	19.557	-0.167	-0.167	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.036	-0.003	14.819	0.030	0.030	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.757	-0.859	14.668	-0.250	-0.250	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.944	-0.957	15.197	-0.087	-0.087	0.000	0.000	0.000	0.000
15	A	15	HIS	0	0.037	0.004	12.444	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.894	-0.961	10.428	-0.526	-0.526	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.861	-0.907	10.363	-0.473	-0.473	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.012	0.006	11.604	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.041	-0.027	5.301	0.152	0.152	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.907	0.945	6.978	0.427	0.427	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.860	0.919	9.075	0.200	0.200	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.053	-0.011	6.798	0.104	0.104	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.042	-0.015	6.758	0.260	0.260	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.053	-0.035	2.414	-2.084	-0.309	3.638	-1.189	-4.224	-0.011
25	A	25	GLU	-1	-0.873	-0.936	3.863	-2.445	-1.711	0.000	-0.208	-0.526	0.000
26	A	26	ALA	0	-0.011	-0.009	5.187	0.084	0.098	-0.001	-0.013	0.000	0.000
27	A	27	LYS	1	0.893	0.955	7.950	0.756	0.756	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.816	0.876	10.652	0.449	0.449	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.026	0.002	12.212	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.841	0.916	14.920	0.230	0.230	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.840	0.895	18.354	0.173	0.173	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.014	0.013	17.818	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.850	-0.947	17.525	-0.177	-0.177	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.808	-0.898	14.230	-0.405	-0.405	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.048	-0.024	12.504	-0.063	-0.063	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.921	-0.946	12.036	-0.537	-0.537	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.002	-0.007	8.684	-0.047	-0.047	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.077	-0.035	6.116	-0.448	-0.448	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.822	-0.906	2.438	-7.951	-4.855	4.946	-3.716	-4.327	-0.036
40	A	40	ALA	0	-0.035	-0.029	4.885	0.014	0.215	-0.001	-0.028	-0.172	0.000
41	A	41	LEU	0	-0.031	-0.007	6.539	-0.504	-0.504	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.023	0.022	8.446	0.142	0.142	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.037	-0.029	11.637	-0.146	-0.146	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.091	0.068	14.635	0.022	0.022	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.029	-0.007	17.246	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.006	0.000	20.959	0.013	0.013	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.760	-0.863	24.522	0.048	0.048	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.032	0.036	24.344	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.058	-0.060	25.380	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.015	-0.016	27.098	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.057	0.035	20.874	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.089	0.035	23.757	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.909	0.945	24.907	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.027	-0.007	24.317	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	MET	0	0.028	0.009	18.730	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.841	0.925	22.916	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.877	0.950	25.884	0.044	0.044	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.007	-0.006	23.732	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.046	0.026	23.088	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.030	0.002	17.650	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.037	-0.010	19.502	0.021	0.021	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.775	-0.894	21.078	0.025	0.025	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.917	0.983	16.789	0.137	0.137	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.026	0.011	15.268	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.803	0.894	16.870	-0.058	-0.058	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.102	-0.043	19.089	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.029	-0.017	13.666	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.016	-0.006	12.171	0.061	0.061	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.034	0.023	8.614	0.041	0.041	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.011	0.007	6.150	-0.096	-0.096	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.056	-0.029	9.320	0.033	0.033	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.029	0.031	10.750	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.014	-0.019	12.318	-0.089	-0.089	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.021	-0.022	14.996	0.016	0.016	0.000	0.000	0.000	0.000
75	A	75	CYS	0	0.033	0.024	17.593	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.055	-0.020	21.426	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.047	0.018	18.032	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.022	0.013	19.006	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.047	-0.028	20.486	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.019	-0.012	20.354	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.043	0.020	15.478	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.075	-0.020	19.773	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.879	0.930	22.078	-0.180	-0.180	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.013	0.000	25.909	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.015	-0.024	27.034	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.002	0.008	29.665	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.042	-0.018	31.669	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.005	0.001	32.080	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.021	0.016	26.874	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.004	0.008	25.110	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.007	0.005	24.143	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.038	0.005	17.538	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.920	-0.941	21.663	0.076	0.076	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.008	0.015	16.441	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.006	0.006	17.294	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.815	-0.880	20.151	0.152	0.152	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.008	-0.010	21.211	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.025	-0.007	24.694	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.015	-0.001	23.767	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.906	0.957	27.155	-0.103	-0.103	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.876	0.901	28.114	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.057	-0.029	29.158	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.024	0.028	29.936	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.006	-0.019	27.777	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.015	0.002	32.584	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.828	0.879	33.332	-0.044	-0.044	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.011	0.006	35.589	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.027	0.024	33.416	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.924	-0.945	32.227	0.027	0.027	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.082	-0.080	27.639	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.028	-0.004	27.965	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.829	-0.890	26.243	0.057	0.057	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.819	0.899	25.783	-0.110	-0.110	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.879	-0.937	24.031	0.125	0.125	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.069	-0.038	22.072	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.818	-0.900	21.865	0.179	0.179	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.027	-0.020	15.884	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.891	0.924	19.513	-0.308	-0.308	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.913	-0.962	18.080	0.332	0.332	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.056	-0.014	14.411	0.035	0.035	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.011	0.017	17.815	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.831	0.902	20.063	-0.115	-0.115	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.028	-0.011	16.691	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.016	-0.045	19.927	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.006	0.006	20.421	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.069	0.037	21.529	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.004	-0.009	22.692	0.016	0.016	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.039	0.022	24.510	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.952	0.970	26.007	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.060	0.051	25.646	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.070	-0.020	24.121	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.012	0.020	25.527	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.031	0.006	23.345	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.932	-0.947	26.250	0.089	0.089	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.860	0.919	28.532	-0.106	-0.106	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.031	0.010	24.903	0.008	0.008	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.066	-0.040	25.753	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.009	-0.015	22.729	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.897	-0.950	24.541	0.156	0.156	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.881	-0.905	19.173	0.259	0.259	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.073	-0.034	19.592	0.039	0.039	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.835	-0.900	17.770	0.350	0.350	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.046	-0.043	20.228	0.019	0.019	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.003	0.020	16.119	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.040	0.027	20.079	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.905	0.937	22.338	-0.171	-0.171	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.763	-0.844	26.006	0.111	0.111	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.026	0.014	28.477	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.831	-0.907	30.904	0.105	0.105	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.814	0.903	28.589	-0.090	-0.090	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.020	0.007	24.204	0.008	0.008	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.033	0.013	23.008	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.010	0.002	20.078	0.012	0.012	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.027	-0.020	19.191	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.900	0.940	12.377	-0.616	-0.616	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.016	-0.008	15.723	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.052	0.030	14.378	0.019	0.019	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.907	0.971	9.783	-0.291	-0.291	0.000	0.000	0.000	0.000
159	A	159	TYR	0	0.028	0.005	10.939	0.138	0.138	0.000	0.000	0.000	0.000
160	A	160	MET	0	0.009	0.014	12.321	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.005	0.006	14.544	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.003	0.005	15.440	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.010	-0.049	19.087	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.032	-0.020	18.338	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.033	-0.031	18.672	0.024	0.024	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.007	-0.005	14.671	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.764	-0.868	15.123	0.150	0.150	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.022	-0.005	16.169	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.005	-0.005	18.464	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.884	-0.944	17.621	0.029	0.029	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.767	-0.876	17.042	0.148	0.148	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.004	0.008	14.818	0.049	0.049	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.017	-0.020	11.003	0.086	0.086	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.836	0.920	10.671	-0.067	-0.067	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.008	0.004	11.893	0.109	0.109	0.000	0.000	0.000	0.000
176	A	176	TYR	0	-0.027	-0.046	8.259	0.140	0.140	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.904	0.968	7.120	0.039	0.039	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.022	-0.020	7.894	0.348	0.348	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.049	0.006	7.315	0.132	0.132	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.032	0.011	2.685	-0.457	-0.451	1.907	-0.321	-1.592	0.002
181	A	181	GLU	-1	-0.874	-0.939	5.848	1.103	1.103	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.039	-0.015	7.504	-0.364	-0.364	0.000	0.000	0.000	0.000
183	A	183	CYS	0	-0.138	-0.048	8.434	-0.346	-0.346	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.009	0.005	2.391	-1.043	-0.577	1.724	-0.492	-1.698	-0.001
185	A	185	LYS	1	0.822	0.910	3.441	-2.893	-2.323	0.013	-0.079	-0.503	0.000

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