FMO DATABASE

FMODB ID: J36K9

Calculation Name: 4LUB-B-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LUB

Chain ID: B

ChEMBL ID:

UniProt ID: Q8DUV6

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	194
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2158194.036249
FMO2-HF: Nuclear repulsion	2083871.925774
FMO2-HF: Total energy	-74322.110476
FMO2-MP2: Total energy	-74544.689365

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(B:4:ACE )

Summations of interaction energy for fragment #1(B:4:ACE )

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.
-3.784	-0.687	1.671	-2.293	-2.474	-0.002

Interaction energy analysis for fragmet #1(B:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.008

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	B	6	MET	0	-0.031	-0.001	3.875	-0.396	1.223	-0.003	-0.864	-0.752	-0.002
4	B	7	LYS	1	0.964	0.972	5.995	-0.327	-0.327	0.000	0.000	0.000	0.000
5	B	8	ILE	0	0.025	0.014	6.273	0.031	0.031	0.000	0.000	0.000	0.000
6	B	9	ALA	0	0.021	0.041	8.584	0.057	0.057	0.000	0.000	0.000	0.000
7	B	10	TYR	0	-0.007	-0.009	11.119	-0.059	-0.059	0.000	0.000	0.000	0.000
8	B	11	LEU	0	0.013	0.017	14.154	0.029	0.029	0.000	0.000	0.000	0.000
9	B	12	GLY	0	-0.002	0.019	17.643	-0.015	-0.015	0.000	0.000	0.000	0.000
10	B	13	PRO	0	0.000	-0.021	19.796	0.001	0.001	0.000	0.000	0.000	0.000
11	B	14	SER	0	0.007	-0.028	20.500	-0.016	-0.016	0.000	0.000	0.000	0.000
12	B	15	GLY	0	-0.003	-0.012	21.357	0.007	0.007	0.000	0.000	0.000	0.000
13	B	16	SER	0	-0.023	0.007	20.112	-0.005	-0.005	0.000	0.000	0.000	0.000
14	B	17	PHE	0	0.048	-0.002	21.399	-0.013	-0.013	0.000	0.000	0.000	0.000
15	B	18	THR	0	0.044	0.014	16.130	-0.017	-0.017	0.000	0.000	0.000	0.000
16	B	19	HIS	0	0.068	0.072	16.789	-0.014	-0.014	0.000	0.000	0.000	0.000
17	B	20	ASN	0	-0.004	-0.016	17.295	-0.035	-0.035	0.000	0.000	0.000	0.000
18	B	21	VAL	0	0.000	0.013	15.564	-0.022	-0.022	0.000	0.000	0.000	0.000
19	B	22	ALA	0	0.028	0.003	12.753	-0.042	-0.042	0.000	0.000	0.000	0.000
20	B	23	LEU	0	-0.025	-0.011	13.227	-0.064	-0.064	0.000	0.000	0.000	0.000
21	B	24	HIS	0	-0.099	-0.049	15.497	-0.012	-0.012	0.000	0.000	0.000	0.000
22	B	25	ALA	0	-0.015	0.001	11.681	-0.017	-0.017	0.000	0.000	0.000	0.000
23	B	26	PHE	0	-0.006	-0.007	7.090	-0.090	-0.090	0.000	0.000	0.000	0.000
24	B	27	PRO	0	0.027	0.026	11.324	0.068	0.068	0.000	0.000	0.000	0.000
25	B	28	ALA	0	-0.066	-0.039	11.703	0.061	0.061	0.000	0.000	0.000	0.000
26	B	29	ALA	0	-0.010	0.007	9.044	0.012	0.012	0.000	0.000	0.000	0.000
27	B	30	ASP	-1	-0.914	-0.959	10.054	0.082	0.082	0.000	0.000	0.000	0.000
28	B	31	LEU	0	0.013	0.008	10.492	0.010	0.010	0.000	0.000	0.000	0.000
29	B	32	LEU	0	-0.048	-0.040	11.358	0.047	0.047	0.000	0.000	0.000	0.000
30	B	33	PRO	0	-0.021	0.004	13.694	-0.004	-0.004	0.000	0.000	0.000	0.000
31	B	34	PHE	0	0.018	-0.003	12.486	0.034	0.034	0.000	0.000	0.000	0.000
32	B	35	GLU	-1	-0.914	-0.962	17.339	0.036	0.036	0.000	0.000	0.000	0.000
33	B	36	ASN	0	0.018	0.005	19.441	-0.005	-0.005	0.000	0.000	0.000	0.000
34	B	37	ILE	0	0.047	0.018	17.430	0.008	0.008	0.000	0.000	0.000	0.000
35	B	38	THR	0	-0.023	-0.037	16.674	0.010	0.010	0.000	0.000	0.000	0.000
36	B	39	GLU	-1	-0.835	-0.918	16.646	0.141	0.141	0.000	0.000	0.000	0.000
37	B	40	VAL	0	-0.080	-0.025	12.887	0.027	0.027	0.000	0.000	0.000	0.000
38	B	41	ILE	0	-0.013	-0.010	12.196	0.025	0.025	0.000	0.000	0.000	0.000
39	B	42	LYS	1	0.879	0.929	12.035	-0.076	-0.076	0.000	0.000	0.000	0.000
40	B	43	ALA	0	0.006	0.012	11.506	0.063	0.063	0.000	0.000	0.000	0.000
41	B	44	TYR	0	-0.027	-0.019	4.657	-0.017	0.032	0.000	-0.005	-0.043	0.000
42	B	45	GLU	-1	-0.828	-0.869	8.583	0.379	0.379	0.000	0.000	0.000	0.000
43	B	46	SER	0	-0.060	-0.029	11.198	0.034	0.034	0.000	0.000	0.000	0.000
44	B	47	LYS	1	0.874	0.939	7.687	-0.768	-0.768	0.000	0.000	0.000	0.000
45	B	48	GLN	0	-0.038	-0.013	8.572	0.055	0.055	0.000	0.000	0.000	0.000
46	B	49	VAL	0	-0.060	-0.033	6.952	-0.022	-0.022	0.000	0.000	0.000	0.000
47	B	50	CYS	0	-0.099	-0.021	2.277	0.632	0.244	1.629	-0.399	-0.842	0.007
48	B	51	PHE	0	0.054	0.033	3.484	-1.284	-0.365	0.035	-0.486	-0.468	-0.003
49	B	52	ALA	0	0.004	0.003	6.035	0.157	0.157	0.000	0.000	0.000	0.000
50	B	53	ILE	0	-0.032	-0.003	9.727	-0.064	-0.064	0.000	0.000	0.000	0.000
51	B	54	VAL	0	0.026	-0.002	12.769	0.046	0.046	0.000	0.000	0.000	0.000
52	B	55	PRO	0	-0.011	0.006	16.101	-0.022	-0.022	0.000	0.000	0.000	0.000
53	B	56	VAL	0	0.009	-0.005	17.882	0.016	0.016	0.000	0.000	0.000	0.000
54	B	57	GLU	-1	-0.809	-0.890	20.683	-0.056	-0.056	0.000	0.000	0.000	0.000
55	B	58	ASN	0	0.005	0.008	24.108	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	59	SER	0	0.010	-0.012	26.892	0.003	0.003	0.000	0.000	0.000	0.000
57	B	60	ILE	0	-0.087	-0.026	29.836	0.003	0.003	0.000	0.000	0.000	0.000
58	B	61	GLU	-1	-0.955	-0.986	29.252	-0.033	-0.033	0.000	0.000	0.000	0.000
59	B	62	GLY	0	0.031	0.034	29.106	0.004	0.004	0.000	0.000	0.000	0.000
60	B	63	SER	0	-0.021	-0.015	25.327	-0.007	-0.007	0.000	0.000	0.000	0.000
61	B	64	VAL	0	-0.013	-0.011	22.313	0.008	0.008	0.000	0.000	0.000	0.000
62	B	65	HIS	0	-0.013	-0.026	23.268	0.006	0.006	0.000	0.000	0.000	0.000
63	B	66	GLU	-1	-0.806	-0.879	21.450	0.022	0.022	0.000	0.000	0.000	0.000
64	B	67	THR	0	0.005	0.000	17.666	0.014	0.014	0.000	0.000	0.000	0.000
65	B	68	PHE	0	0.028	0.006	19.274	0.008	0.008	0.000	0.000	0.000	0.000
66	B	69	ASP	-1	-0.818	-0.898	21.454	0.015	0.015	0.000	0.000	0.000	0.000
67	B	70	TYR	0	-0.051	-0.074	15.676	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	71	LEU	0	0.039	0.003	14.572	0.016	0.016	0.000	0.000	0.000	0.000
69	B	72	PHE	0	-0.033	-0.007	17.895	0.007	0.007	0.000	0.000	0.000	0.000
70	B	73	HIS	0	-0.069	-0.040	20.871	0.011	0.011	0.000	0.000	0.000	0.000
71	B	74	GLN	0	-0.037	-0.016	18.796	0.018	0.018	0.000	0.000	0.000	0.000
72	B	75	ALA	0	0.044	0.052	14.123	0.020	0.020	0.000	0.000	0.000	0.000
73	B	76	LYS	1	0.935	0.975	12.186	-0.201	-0.201	0.000	0.000	0.000	0.000
74	B	77	ILE	0	-0.065	-0.028	8.722	0.058	0.058	0.000	0.000	0.000	0.000
75	B	78	GLU	-1	-0.917	-0.954	10.645	-0.084	-0.084	0.000	0.000	0.000	0.000
76	B	79	ALA	0	-0.015	-0.018	10.921	-0.045	-0.045	0.000	0.000	0.000	0.000
77	B	80	VAL	0	-0.016	-0.005	8.240	0.009	0.009	0.000	0.000	0.000	0.000
78	B	81	ALA	0	-0.010	-0.025	11.591	-0.048	-0.048	0.000	0.000	0.000	0.000
79	B	82	GLU	-1	-0.777	-0.835	13.596	-0.118	-0.118	0.000	0.000	0.000	0.000
80	B	83	ILE	0	-0.014	0.001	14.900	-0.009	-0.009	0.000	0.000	0.000	0.000
81	B	84	ILE	0	-0.017	-0.015	18.302	0.023	0.023	0.000	0.000	0.000	0.000
82	B	85	LEU	0	-0.028	-0.012	21.711	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	86	PRO	0	-0.008	-0.009	23.504	0.011	0.011	0.000	0.000	0.000	0.000
84	B	87	ILE	0	-0.043	-0.017	24.928	-0.003	-0.003	0.000	0.000	0.000	0.000
85	B	88	LYS	1	0.918	0.947	28.614	0.083	0.083	0.000	0.000	0.000	0.000
86	B	89	NME	0	0.036	0.036	32.006	0.002	0.002	0.000	0.000	0.000	0.000
87	B	172	ACE	0	0.007	-0.006	28.741	0.000	0.000	0.000	0.000	0.000	0.000
88	B	173	GLU	-1	-0.858	-0.933	29.086	-0.044	-0.044	0.000	0.000	0.000	0.000
89	B	174	ASN	0	-0.042	-0.025	29.022	-0.010	-0.010	0.000	0.000	0.000	0.000
90	B	175	TYR	0	0.003	0.008	26.569	-0.010	-0.010	0.000	0.000	0.000	0.000
91	B	176	THR	0	0.021	0.018	22.126	0.011	0.011	0.000	0.000	0.000	0.000
92	B	177	ARG	1	0.724	0.842	21.018	0.093	0.093	0.000	0.000	0.000	0.000
93	B	178	PHE	0	0.018	-0.002	16.834	0.018	0.018	0.000	0.000	0.000	0.000
94	B	179	TRP	0	-0.019	-0.018	14.401	-0.012	-0.012	0.000	0.000	0.000	0.000
95	B	180	VAL	0	0.000	-0.009	8.887	0.015	0.015	0.000	0.000	0.000	0.000
96	B	181	LEU	0	-0.020	-0.017	10.011	-0.005	-0.005	0.000	0.000	0.000	0.000
97	B	182	GLY	0	0.024	-0.006	6.240	-0.063	-0.063	0.000	0.000	0.000	0.000
98	B	183	ASP	-1	-0.962	-0.976	5.055	0.453	0.453	0.000	0.000	0.000	0.000
99	B	184	GLU	-1	-0.926	-0.954	3.559	-2.435	-1.537	0.010	-0.539	-0.369	-0.004
100	B	185	THR	0	0.019	-0.006	6.459	-0.123	-0.123	0.000	0.000	0.000	0.000
101	B	186	PRO	0	-0.008	0.019	7.585	-0.142	-0.142	0.000	0.000	0.000	0.000
102	B	187	THR	0	-0.027	-0.026	8.716	0.272	0.272	0.000	0.000	0.000	0.000
103	B	188	ILE	0	0.011	0.008	11.724	-0.006	-0.006	0.000	0.000	0.000	0.000
104	B	189	HIS	0	-0.029	-0.009	14.391	0.051	0.051	0.000	0.000	0.000	0.000
105	B	190	LEU	0	-0.008	0.001	17.104	0.037	0.037	0.000	0.000	0.000	0.000
106	B	191	LYS	1	0.947	0.958	19.819	0.134	0.134	0.000	0.000	0.000	0.000
107	B	192	GLU	-1	-0.871	-0.918	19.585	-0.223	-0.223	0.000	0.000	0.000	0.000
108	B	193	GLU	-1	-0.881	-0.911	21.847	-0.110	-0.110	0.000	0.000	0.000	0.000
109	B	194	ASP	-1	-0.815	-0.923	22.476	-0.103	-0.103	0.000	0.000	0.000	0.000
110	B	195	GLN	0	-0.036	-0.022	18.834	-0.028	-0.028	0.000	0.000	0.000	0.000
111	B	196	LYS	1	0.930	0.993	20.085	0.127	0.127	0.000	0.000	0.000	0.000
112	B	197	ILE	0	-0.019	-0.005	19.522	-0.014	-0.014	0.000	0.000	0.000	0.000
113	B	198	SER	0	-0.020	-0.005	19.451	0.003	0.003	0.000	0.000	0.000	0.000
114	B	199	LEU	0	-0.035	-0.019	20.280	0.006	0.006	0.000	0.000	0.000	0.000
115	B	200	ALA	0	0.005	0.007	22.561	0.000	0.000	0.000	0.000	0.000	0.000
116	B	201	LEU	0	-0.018	-0.009	23.996	0.006	0.006	0.000	0.000	0.000	0.000
117	B	202	THR	0	0.021	0.004	27.347	0.002	0.002	0.000	0.000	0.000	0.000
118	B	203	LEU	0	-0.019	-0.003	29.787	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	204	PRO	0	0.046	0.015	33.285	0.003	0.003	0.000	0.000	0.000	0.000
120	B	205	ASP	-1	-0.924	-0.957	35.785	0.008	0.008	0.000	0.000	0.000	0.000
121	B	206	ASN	0	-0.034	-0.022	32.799	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	207	LEU	0	0.037	0.016	35.368	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	208	PRO	0	0.023	-0.006	36.288	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	209	GLY	0	-0.011	0.005	37.349	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	210	ALA	0	-0.007	-0.008	37.083	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	211	LEU	0	0.038	0.020	32.550	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	212	TYR	0	0.020	0.000	35.309	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	213	LYS	1	0.945	0.994	36.843	0.005	0.005	0.000	0.000	0.000	0.000
129	B	214	ALA	0	0.057	0.034	31.649	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	215	LEU	0	0.029	-0.002	31.889	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	216	SER	0	-0.025	-0.028	33.921	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	217	THR	0	-0.045	-0.003	31.420	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	218	PHE	0	0.012	0.004	26.595	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	219	ALA	0	0.017	0.015	31.962	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	220	TRP	0	-0.088	-0.041	35.110	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	221	ARG	1	0.772	0.875	31.409	0.032	0.032	0.000	0.000	0.000	0.000
137	B	222	GLY	0	-0.013	-0.007	33.548	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	223	ILE	0	-0.067	-0.020	27.685	-0.004	-0.004	0.000	0.000	0.000	0.000
139	B	224	ASP	-1	-0.852	-0.920	30.595	-0.054	-0.054	0.000	0.000	0.000	0.000
140	B	225	LEU	0	-0.085	-0.050	28.932	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	226	THR	0	-0.031	-0.023	26.664	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	227	LYS	1	0.828	0.905	23.711	0.061	0.061	0.000	0.000	0.000	0.000
143	B	228	ILE	0	-0.001	-0.008	28.211	0.002	0.002	0.000	0.000	0.000	0.000
144	B	229	GLU	-1	-0.884	-0.937	27.404	-0.031	-0.031	0.000	0.000	0.000	0.000
145	B	230	SER	0	-0.047	-0.003	28.591	0.002	0.002	0.000	0.000	0.000	0.000
146	B	231	ARG	1	0.852	0.913	25.959	0.003	0.003	0.000	0.000	0.000	0.000
147	B	232	PRO	0	-0.010	-0.018	29.353	0.002	0.002	0.000	0.000	0.000	0.000
148	B	233	LEU	0	0.012	0.012	28.531	0.002	0.002	0.000	0.000	0.000	0.000
149	B	234	LYS	1	0.852	0.931	27.667	-0.016	-0.016	0.000	0.000	0.000	0.000
150	B	235	THR	0	0.012	-0.024	31.543	0.003	0.003	0.000	0.000	0.000	0.000
151	B	236	ILE	0	-0.026	-0.015	34.224	0.000	0.000	0.000	0.000	0.000	0.000
152	B	237	LEU	0	-0.015	-0.020	36.547	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	238	GLY	0	0.001	0.000	37.567	0.000	0.000	0.000	0.000	0.000	0.000
154	B	239	GLU	-1	-0.857	-0.866	34.445	0.015	0.015	0.000	0.000	0.000	0.000
155	B	240	TYR	0	-0.050	-0.043	31.791	0.001	0.001	0.000	0.000	0.000	0.000
156	B	241	PHE	0	-0.002	0.014	24.132	0.001	0.001	0.000	0.000	0.000	0.000
157	B	242	PHE	0	-0.015	-0.034	28.423	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	243	ILE	0	-0.005	0.000	23.221	0.001	0.001	0.000	0.000	0.000	0.000
159	B	244	ILE	0	-0.018	-0.006	25.184	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	245	ASP	-1	-0.749	-0.858	23.330	-0.083	-0.083	0.000	0.000	0.000	0.000
161	B	246	PHE	0	-0.006	-0.019	24.312	0.008	0.008	0.000	0.000	0.000	0.000
162	B	247	GLU	-1	-0.869	-0.933	24.145	-0.095	-0.095	0.000	0.000	0.000	0.000
163	B	248	ASN	0	-0.104	-0.079	19.555	0.024	0.024	0.000	0.000	0.000	0.000
164	B	249	HIS	0	0.028	0.018	22.480	-0.013	-0.013	0.000	0.000	0.000	0.000
165	B	250	ASN	0	-0.035	-0.016	24.907	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	251	GLU	-1	-0.785	-0.904	19.050	-0.142	-0.142	0.000	0.000	0.000	0.000
167	B	252	LYS	1	0.910	0.960	23.401	0.064	0.064	0.000	0.000	0.000	0.000
168	B	253	LEU	0	-0.011	-0.009	25.741	0.008	0.008	0.000	0.000	0.000	0.000
169	B	254	VAL	0	0.084	0.039	23.364	0.008	0.008	0.000	0.000	0.000	0.000
170	B	255	SER	0	-0.050	-0.026	23.443	0.007	0.007	0.000	0.000	0.000	0.000
171	B	256	PHE	0	-0.004	-0.003	25.272	0.006	0.006	0.000	0.000	0.000	0.000
172	B	257	ALA	0	0.016	0.016	27.937	0.006	0.006	0.000	0.000	0.000	0.000
173	B	258	LEU	0	-0.006	-0.007	22.686	0.005	0.005	0.000	0.000	0.000	0.000
174	B	259	GLU	-1	-0.944	-0.974	27.017	-0.014	-0.014	0.000	0.000	0.000	0.000
175	B	260	GLU	-1	-0.788	-0.888	28.955	-0.017	-0.017	0.000	0.000	0.000	0.000
176	B	261	LEU	0	-0.016	0.001	27.546	0.004	0.004	0.000	0.000	0.000	0.000
177	B	262	THR	0	0.012	0.005	28.034	0.005	0.005	0.000	0.000	0.000	0.000
178	B	263	SER	0	-0.118	-0.053	30.412	0.003	0.003	0.000	0.000	0.000	0.000
179	B	264	ILE	0	-0.056	-0.023	33.611	0.001	0.001	0.000	0.000	0.000	0.000
180	B	265	GLY	0	-0.024	-0.006	33.367	0.001	0.001	0.000	0.000	0.000	0.000
181	B	266	ILE	0	-0.070	-0.036	29.836	0.002	0.002	0.000	0.000	0.000	0.000
182	B	267	HIS	0	0.014	0.018	27.358	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	268	TYR	0	-0.006	-0.018	22.378	-0.004	-0.004	0.000	0.000	0.000	0.000
184	B	269	LYS	1	0.841	0.919	17.833	-0.053	-0.053	0.000	0.000	0.000	0.000
185	B	270	ILE	0	0.016	-0.008	17.172	-0.009	-0.009	0.000	0.000	0.000	0.000
186	B	271	LEU	0	-0.028	-0.012	17.126	0.009	0.009	0.000	0.000	0.000	0.000
187	B	272	GLY	0	0.070	0.035	15.125	-0.009	-0.009	0.000	0.000	0.000	0.000
188	B	273	LYS	1	0.932	0.981	14.928	0.124	0.124	0.000	0.000	0.000	0.000
189	B	274	TYR	0	-0.019	-0.009	14.527	-0.043	-0.043	0.000	0.000	0.000	0.000
190	B	275	ALA	0	0.073	0.047	15.624	0.031	0.031	0.000	0.000	0.000	0.000
191	B	276	VAL	0	-0.018	-0.016	17.189	-0.015	-0.015	0.000	0.000	0.000	0.000
192	B	277	TYR	0	0.045	0.013	15.151	-0.008	-0.008	0.000	0.000	0.000	0.000
193	B	278	ARG	1	0.783	0.869	20.167	0.127	0.127	0.000	0.000	0.000	0.000
194	B	279	NME	0	-0.052	-0.028	21.651	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:ACE )