FMO DATABASE

FMODB ID: VQ7Z1

Calculation Name: 4EQ2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EQ2

Chain ID: A

ChEMBL ID:

UniProt ID: B4XN22

Base Structure: X-ray

Registration Date: 2023-09-24

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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2186056.411569
FMO2-HF: Nuclear repulsion	2103397.209587
FMO2-HF: Total energy	-82659.201982
FMO2-MP2: Total energy	-82897.895815

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-0.729	1.674	0.068	-1.075	-1.396	0

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.015

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	4	PRO	0	0.001	0.015	3.899	-0.364	1.182	-0.004	-0.732	-0.810	0.003
4	A	5	SER	0	0.033	0.005	5.923	0.526	0.526	0.000	0.000	0.000	0.000
5	A	6	PRO	0	-0.031	-0.011	8.781	-0.056	-0.056	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.021	0.013	12.318	0.036	0.036	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.044	0.014	14.294	0.042	0.042	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.021	-0.001	16.299	0.023	0.023	0.000	0.000	0.000	0.000
9	A	10	SER	0	0.016	0.001	19.052	0.044	0.044	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.061	0.047	22.839	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.807	0.893	25.350	0.236	0.236	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.027	-0.003	28.697	0.003	0.003	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.920	0.955	31.925	0.134	0.134	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.023	0.008	35.491	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	PHE	0	0.060	0.037	35.681	0.001	0.001	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.891	0.961	32.162	0.146	0.146	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.008	-0.013	28.644	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.015	0.017	25.835	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.011	0.009	19.932	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	TYR	0	0.011	-0.005	21.860	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	TRP	0	0.004	0.008	15.598	0.021	0.021	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.024	-0.007	16.602	0.012	0.012	0.000	0.000	0.000	0.000
23	A	24	TYR	0	0.008	-0.040	7.973	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.003	0.005	8.948	0.139	0.139	0.000	0.000	0.000	0.000
25	A	26	SER	0	0.007	0.005	11.936	0.040	0.040	0.000	0.000	0.000	0.000
26	A	27	MET	0	-0.009	0.003	7.534	-0.073	-0.073	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.016	-0.016	11.860	0.069	0.069	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.884	-0.932	11.419	-0.384	-0.384	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.001	-0.013	12.803	-0.086	-0.086	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.000	0.002	11.800	0.019	0.019	0.000	0.000	0.000	0.000
31	A	32	HIS	0	-0.048	-0.012	12.841	0.151	0.151	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.013	-0.014	12.910	-0.128	-0.128	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.041	-0.010	14.792	0.077	0.077	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.012	0.010	15.941	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.789	-0.845	17.559	-0.217	-0.217	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.032	0.008	20.270	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.798	0.903	21.157	0.185	0.185	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.067	0.029	24.767	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.009	-0.040	28.628	0.007	0.007	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.017	0.007	30.754	0.006	0.006	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.012	0.020	27.573	0.006	0.006	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.001	0.003	27.673	0.008	0.008	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.842	0.906	24.194	0.068	0.068	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.065	-0.068	19.839	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.050	-0.013	22.481	0.022	0.022	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.018	-0.024	19.913	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.021	0.017	21.822	0.015	0.015	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.008	0.002	23.075	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.004	-0.018	25.034	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	51	CYS	0	-0.089	-0.031	21.319	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.049	0.014	19.022	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.012	-0.016	16.466	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.036	0.040	17.836	0.012	0.012	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.056	0.012	17.594	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.019	0.001	18.592	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.019	-0.019	16.857	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.047	-0.033	19.276	0.022	0.022	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.794	-0.858	23.749	-0.164	-0.164	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.047	0.016	23.857	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.083	-0.078	27.906	0.011	0.011	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.819	-0.890	28.968	-0.156	-0.156	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.827	-0.930	26.589	-0.146	-0.146	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.088	-0.030	28.099	0.005	0.005	0.000	0.000	0.000	0.000
64	A	66	ASN	0	-0.054	-0.042	31.361	0.007	0.007	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.768	-0.853	34.153	-0.077	-0.077	0.000	0.000	0.000	0.000
66	A	68	ILE	0	0.002	-0.006	34.539	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.036	0.020	36.405	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	70	HIS	1	0.813	0.894	33.818	0.082	0.082	0.000	0.000	0.000	0.000
69	A	71	SER	0	-0.052	-0.047	29.204	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.017	-0.012	27.113	0.007	0.007	0.000	0.000	0.000	0.000
71	A	73	TRP	0	-0.002	0.001	22.354	0.005	0.005	0.000	0.000	0.000	0.000
72	A	74	PHE	0	0.041	0.009	21.411	0.010	0.010	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.831	0.915	15.826	0.231	0.231	0.000	0.000	0.000	0.000
74	A	76	ILE	0	0.008	0.006	14.778	0.024	0.024	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.880	0.958	10.476	0.323	0.323	0.000	0.000	0.000	0.000
76	A	78	ALA	0	0.035	0.014	9.286	0.108	0.108	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.033	-0.017	9.063	-0.074	-0.074	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.009	-0.003	7.793	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.092	0.066	8.381	0.002	0.002	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.091	-0.049	9.133	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.029	-0.011	3.185	-0.772	0.085	0.072	-0.343	-0.586	-0.003
82	A	84	GLN	0	0.033	0.006	6.036	-0.104	-0.104	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.009	0.000	5.455	0.028	0.028	0.000	0.000	0.000	0.000
84	A	86	GLN	0	0.008	-0.004	6.337	0.317	0.317	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.056	-0.062	8.337	-0.173	-0.173	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.004	0.011	11.710	0.004	0.004	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.787	-0.872	13.568	-0.185	-0.185	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.045	-0.031	17.315	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.894	-0.951	20.365	-0.227	-0.227	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.807	-0.865	23.398	-0.128	-0.128	0.000	0.000	0.000	0.000
91	A	93	PHE	0	0.001	-0.009	26.203	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.032	0.006	28.400	0.006	0.006	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.007	0.010	32.116	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	GLN	0	-0.004	-0.019	33.986	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.799	0.906	31.470	0.118	0.118	0.000	0.000	0.000	0.000
96	A	98	HIS	0	0.000	0.001	29.116	0.003	0.003	0.000	0.000	0.000	0.000
97	A	99	GLY	0	-0.021	0.007	32.511	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.925	0.963	34.073	0.141	0.141	0.000	0.000	0.000	0.000
99	A	101	ILE	0	0.064	0.035	37.151	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	102	GLY	0	-0.025	-0.021	40.344	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	PRO	0	0.015	0.026	41.353	0.003	0.003	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.004	-0.004	44.908	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.838	0.931	47.354	0.069	0.069	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.006	0.011	48.954	0.002	0.002	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.029	-0.016	52.375	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	108	LEU	0	0.010	0.017	55.415	0.001	0.001	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.009	0.001	58.837	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.901	0.932	62.507	0.039	0.039	0.000	0.000	0.000	0.000
109	A	111	HIS	0	-0.056	-0.016	65.947	0.001	0.001	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.015	-0.003	69.092	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.027	0.016	70.512	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.824	-0.871	67.368	-0.038	-0.038	0.000	0.000	0.000	0.000
113	A	115	ILE	0	-0.002	-0.017	62.027	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.005	0.001	61.342	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.035	-0.025	56.324	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.820	-0.891	55.686	-0.052	-0.052	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.066	-0.052	50.881	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	120	TYR	0	0.088	0.046	49.130	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	HIS	1	0.837	0.899	43.856	0.084	0.084	0.000	0.000	0.000	0.000
120	A	122	PRO	0	0.006	0.015	44.936	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.882	-0.940	39.963	-0.099	-0.099	0.000	0.000	0.000	0.000
122	A	124	PHE	0	-0.017	-0.011	40.379	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.022	-0.001	38.470	0.002	0.002	0.000	0.000	0.000	0.000
124	A	126	SER	0	0.043	0.035	41.215	0.003	0.003	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.033	0.016	42.516	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.856	-0.931	44.502	-0.066	-0.066	0.000	0.000	0.000	0.000
127	A	129	VAL	0	-0.041	-0.019	39.073	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.856	0.927	35.419	0.111	0.111	0.000	0.000	0.000	0.000
129	A	131	PRO	0	0.043	0.020	40.528	0.001	0.001	0.000	0.000	0.000	0.000
130	A	132	TRP	0	0.042	0.018	35.997	0.003	0.003	0.000	0.000	0.000	0.000
131	A	133	MET	0	-0.030	0.000	40.388	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	134	ARG	1	0.895	0.941	42.071	0.063	0.063	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.924	-0.948	43.883	-0.063	-0.063	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.029	-0.016	40.673	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.017	-0.051	42.723	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	138	SER	0	-0.026	-0.008	46.734	0.002	0.002	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.893	-0.947	46.532	-0.056	-0.056	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.108	-0.035	46.169	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	141	SER	0	0.004	0.002	48.262	0.003	0.003	0.000	0.000	0.000	0.000
140	A	142	TYR	0	0.029	-0.004	47.854	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.030	-0.017	50.560	0.003	0.003	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.007	-0.007	52.309	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	ILE	0	-0.040	-0.016	52.723	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	PHE	0	0.032	0.010	56.314	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.911	0.935	55.668	0.055	0.055	0.000	0.000	0.000	0.000
146	A	148	ASN	0	0.008	0.004	61.026	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	SER	0	-0.023	-0.042	61.633	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.750	-0.840	63.229	-0.041	-0.041	0.000	0.000	0.000	0.000
149	A	151	ASN	0	-0.056	-0.034	66.684	0.002	0.002	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.916	-0.953	62.570	-0.043	-0.043	0.000	0.000	0.000	0.000
151	A	153	SER	0	-0.096	-0.029	63.346	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	154	ARG	1	0.923	0.941	55.301	0.050	0.050	0.000	0.000	0.000	0.000
153	A	155	LYS	1	0.917	0.957	61.221	0.040	0.040	0.000	0.000	0.000	0.000
154	A	156	ASN	0	0.018	0.008	57.189	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	157	PHE	0	0.028	0.016	57.637	0.002	0.002	0.000	0.000	0.000	0.000
156	A	158	THR	0	-0.021	-0.029	54.003	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	159	VAL	0	-0.018	0.006	54.381	0.002	0.002	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.073	0.015	53.462	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.894	-0.942	53.853	-0.048	-0.048	0.000	0.000	0.000	0.000
160	A	162	CYS	0	-0.150	-0.043	52.673	0.003	0.003	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.803	-0.908	53.006	-0.053	-0.053	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.066	-0.033	51.408	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	ASN	0	-0.046	-0.017	46.500	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.985	-1.003	50.235	-0.066	-0.066	0.000	0.000	0.000	0.000
165	A	168	ASN	0	-0.014	-0.034	54.828	0.000	0.000	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.002	-0.001	58.201	0.001	0.001	0.000	0.000	0.000	0.000
167	A	170	SER	0	0.012	-0.003	60.574	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	ILE	0	-0.053	-0.031	60.152	0.000	0.000	0.000	0.000	0.000	0.000
169	A	172	PRO	0	-0.022	-0.004	64.790	0.000	0.000	0.000	0.000	0.000	0.000
170	A	173	VAL	0	-0.008	-0.004	67.420	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	PRO	0	-0.085	-0.043	67.578	0.001	0.001	0.000	0.000	0.000	0.000
172	A	175	SER	0	-0.001	-0.030	70.684	0.001	0.001	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.843	-0.919	72.156	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	177	GLY	0	-0.062	-0.009	71.676	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	178	SER	0	-0.063	-0.025	68.714	0.000	0.000	0.000	0.000	0.000	0.000
176	A	179	THR	0	-0.016	-0.032	63.294	0.000	0.000	0.000	0.000	0.000	0.000
177	A	180	TYR	0	-0.031	-0.016	63.300	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	CYS	0	-0.031	-0.030	55.898	0.000	0.000	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.008	-0.003	56.261	0.001	0.001	0.000	0.000	0.000	0.000
180	A	183	SER	0	-0.003	-0.012	51.810	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	184	ALA	0	0.010	0.002	51.334	0.002	0.002	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.875	0.947	46.994	0.066	0.066	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.049	0.021	46.282	0.003	0.003	0.000	0.000	0.000	0.000
184	A	187	HIS	0	-0.033	0.001	45.907	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	188	PHE	0	0.031	0.005	43.012	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	189	PHE	0	0.031	0.013	42.073	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	190	ASP	-1	-0.873	-0.922	47.057	-0.054	-0.054	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.896	-0.965	46.668	-0.065	-0.065	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.073	-0.023	42.519	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	193	ILE	0	-0.006	0.008	39.376	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	194	VAL	0	-0.009	0.010	42.055	0.003	0.003	0.000	0.000	0.000	0.000
192	A	195	GLY	0	-0.032	-0.018	42.015	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	196	ALA	0	-0.057	-0.036	41.969	0.003	0.003	0.000	0.000	0.000	0.000
194	A	197	SER	0	0.009	-0.010	43.848	0.002	0.002	0.000	0.000	0.000	0.000
195	A	198	SER	0	-0.035	-0.021	46.451	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.945	-0.969	48.261	-0.077	-0.077	0.000	0.000	0.000	0.000
197	A	200	GLU	-1	-0.837	-0.898	50.143	-0.056	-0.056	0.000	0.000	0.000	0.000
198	A	201	SER	0	0.005	0.022	53.874	0.000	0.000	0.000	0.000	0.000	0.000
199	A	203	ILE	0	-0.001	-0.001	59.519	0.000	0.000	0.000	0.000	0.000	0.000
200	A	204	TRP	0	0.034	0.024	62.988	0.001	0.001	0.000	0.000	0.000	0.000
201	A	205	VAL	0	-0.016	-0.005	66.624	0.000	0.000	0.000	0.000	0.000	0.000
202	A	206	PRO	0	-0.037	-0.014	69.590	0.001	0.001	0.000	0.000	0.000	0.000
203	A	207	ILE	0	0.020	0.026	73.238	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)