FMO DATABASE

FMODB ID: 43V8N

Calculation Name: 4LUB-B-Xray372

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: 2023-06-19

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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2139051.494491
FMO2-HF: Nuclear repulsion	2065071.227926
FMO2-HF: Total energy	-73980.266565
FMO2-MP2: Total energy	-74201.762258

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:5:THR)

Summations of interaction energy for fragment #1(B:5:THR)

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.
-8.229	-4.118	9.13	-6.017	-7.224	0.012

Interaction energy analysis for fragmet #1(B:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : -0.003

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	7	LYS	1	0.961	0.969	3.849	-2.193	-0.386	-0.017	-0.912	-0.878	0.005
4	B	8	ILE	0	0.023	0.013	2.979	0.731	1.233	0.080	-0.134	-0.448	0.000
5	B	9	ALA	0	0.023	0.042	6.463	-0.225	-0.225	0.000	0.000	0.000	0.000
6	B	10	TYR	0	-0.008	-0.009	9.899	0.025	0.025	0.000	0.000	0.000	0.000
7	B	11	LEU	0	0.015	0.018	12.395	-0.020	-0.020	0.000	0.000	0.000	0.000
8	B	12	GLY	0	-0.002	0.018	16.137	-0.020	-0.020	0.000	0.000	0.000	0.000
9	B	13	PRO	0	-0.003	-0.021	17.937	0.001	0.001	0.000	0.000	0.000	0.000
10	B	14	SER	0	0.008	-0.029	17.681	0.006	0.006	0.000	0.000	0.000	0.000
11	B	15	GLY	0	-0.004	-0.013	18.174	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	16	SER	0	-0.025	0.007	17.767	0.001	0.001	0.000	0.000	0.000	0.000
13	B	17	PHE	0	0.049	-0.001	18.354	0.000	0.000	0.000	0.000	0.000	0.000
14	B	18	THR	0	0.049	0.016	13.918	0.004	0.004	0.000	0.000	0.000	0.000
15	B	19	HIS	0	0.065	0.071	13.420	0.045	0.045	0.000	0.000	0.000	0.000
16	B	20	ASN	0	-0.004	-0.016	13.766	-0.009	-0.009	0.000	0.000	0.000	0.000
17	B	21	VAL	0	0.005	0.014	12.737	0.005	0.005	0.000	0.000	0.000	0.000
18	B	22	ALA	0	0.023	0.002	9.582	0.058	0.058	0.000	0.000	0.000	0.000
19	B	23	LEU	0	-0.021	-0.011	9.085	0.013	0.013	0.000	0.000	0.000	0.000
20	B	24	HIS	0	-0.103	-0.051	10.125	-0.028	-0.028	0.000	0.000	0.000	0.000
21	B	25	ALA	0	-0.017	0.000	8.294	0.027	0.027	0.000	0.000	0.000	0.000
22	B	26	PHE	0	-0.005	-0.007	3.413	-0.905	0.115	0.048	-0.344	-0.724	0.001
23	B	27	PRO	0	0.027	0.026	6.035	-0.493	-0.493	0.000	0.000	0.000	0.000
24	B	28	ALA	0	-0.066	-0.040	5.547	-0.055	-0.055	0.000	0.000	0.000	0.000
25	B	29	ALA	0	-0.011	0.007	3.605	-0.555	-0.438	0.001	-0.034	-0.084	0.000
26	B	30	ASP	-1	-0.912	-0.957	5.553	0.386	0.386	0.000	0.000	0.000	0.000
27	B	31	LEU	0	0.013	0.007	7.489	0.195	0.195	0.000	0.000	0.000	0.000
28	B	32	LEU	0	-0.051	-0.040	9.734	0.027	0.027	0.000	0.000	0.000	0.000
29	B	33	PRO	0	-0.014	0.006	11.926	0.070	0.070	0.000	0.000	0.000	0.000
30	B	34	PHE	0	0.013	-0.005	11.871	0.011	0.011	0.000	0.000	0.000	0.000
31	B	35	GLU	-1	-0.912	-0.961	16.514	0.130	0.130	0.000	0.000	0.000	0.000
32	B	36	ASN	0	0.015	0.004	19.072	0.001	0.001	0.000	0.000	0.000	0.000
33	B	37	ILE	0	0.047	0.018	17.397	0.025	0.025	0.000	0.000	0.000	0.000
34	B	38	THR	0	-0.021	-0.037	16.979	0.033	0.033	0.000	0.000	0.000	0.000
35	B	39	GLU	-1	-0.838	-0.920	17.668	0.239	0.239	0.000	0.000	0.000	0.000
36	B	40	VAL	0	-0.079	-0.025	12.401	0.044	0.044	0.000	0.000	0.000	0.000
37	B	41	ILE	0	-0.014	-0.010	12.723	0.094	0.094	0.000	0.000	0.000	0.000
38	B	42	LYS	1	0.881	0.930	13.418	-0.150	-0.150	0.000	0.000	0.000	0.000
39	B	43	ALA	0	0.005	0.012	12.093	0.022	0.022	0.000	0.000	0.000	0.000
40	B	44	TYR	0	-0.025	-0.019	6.364	0.025	0.025	0.000	0.000	0.000	0.000
41	B	45	GLU	-1	-0.830	-0.870	10.378	0.316	0.316	0.000	0.000	0.000	0.000
42	B	46	SER	0	-0.062	-0.030	13.135	-0.061	-0.061	0.000	0.000	0.000	0.000
43	B	47	LYS	1	0.877	0.940	9.630	-0.398	-0.398	0.000	0.000	0.000	0.000
44	B	48	GLN	0	-0.041	-0.014	9.909	0.000	0.000	0.000	0.000	0.000	0.000
45	B	49	VAL	0	-0.063	-0.035	7.192	-0.014	-0.014	0.000	0.000	0.000	0.000
46	B	50	CYS	0	-0.075	-0.012	2.396	-0.246	-1.372	4.794	-1.516	-2.152	0.010
47	B	51	PHE	0	0.041	0.028	2.138	-3.837	-2.046	4.224	-3.077	-2.938	-0.004
48	B	52	ALA	0	0.009	0.005	5.866	-0.067	-0.067	0.000	0.000	0.000	0.000
49	B	53	ILE	0	-0.039	-0.006	7.816	-0.042	-0.042	0.000	0.000	0.000	0.000
50	B	54	VAL	0	0.029	0.000	11.284	-0.048	-0.048	0.000	0.000	0.000	0.000
51	B	55	PRO	0	-0.010	0.007	15.014	0.004	0.004	0.000	0.000	0.000	0.000
52	B	56	VAL	0	0.012	-0.004	17.229	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	57	GLU	-1	-0.809	-0.891	19.933	0.103	0.103	0.000	0.000	0.000	0.000
54	B	58	ASN	0	0.013	0.013	22.842	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	59	SER	0	0.005	-0.014	25.384	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	60	ILE	0	-0.089	-0.030	28.176	-0.006	-0.006	0.000	0.000	0.000	0.000
57	B	61	GLU	-1	-0.956	-0.985	27.799	0.089	0.089	0.000	0.000	0.000	0.000
58	B	62	GLY	0	0.028	0.033	28.184	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	63	SER	0	-0.018	-0.014	24.770	0.013	0.013	0.000	0.000	0.000	0.000
60	B	64	VAL	0	-0.013	-0.009	21.750	-0.007	-0.007	0.000	0.000	0.000	0.000
61	B	65	HIS	0	-0.014	-0.026	23.301	0.008	0.008	0.000	0.000	0.000	0.000
62	B	66	GLU	-1	-0.809	-0.881	21.943	0.164	0.164	0.000	0.000	0.000	0.000
63	B	67	THR	0	0.011	0.003	17.917	0.009	0.009	0.000	0.000	0.000	0.000
64	B	68	PHE	0	0.026	0.005	20.099	0.009	0.009	0.000	0.000	0.000	0.000
65	B	69	ASP	-1	-0.819	-0.898	22.214	0.107	0.107	0.000	0.000	0.000	0.000
66	B	70	TYR	0	-0.049	-0.073	17.169	-0.019	-0.019	0.000	0.000	0.000	0.000
67	B	71	LEU	0	0.035	0.001	15.486	0.003	0.003	0.000	0.000	0.000	0.000
68	B	72	PHE	0	-0.033	-0.007	19.059	-0.007	-0.007	0.000	0.000	0.000	0.000
69	B	73	HIS	0	-0.069	-0.040	22.155	-0.006	-0.006	0.000	0.000	0.000	0.000
70	B	74	GLN	0	-0.036	-0.015	20.504	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	75	ALA	0	0.046	0.054	15.665	0.005	0.005	0.000	0.000	0.000	0.000
72	B	76	LYS	1	0.935	0.974	14.002	-0.148	-0.148	0.000	0.000	0.000	0.000
73	B	77	ILE	0	-0.066	-0.028	9.852	0.005	0.005	0.000	0.000	0.000	0.000
74	B	78	GLU	-1	-0.917	-0.953	11.768	0.075	0.075	0.000	0.000	0.000	0.000
75	B	79	ALA	0	-0.011	-0.016	11.514	0.056	0.056	0.000	0.000	0.000	0.000
76	B	80	VAL	0	-0.022	-0.009	7.927	-0.026	-0.026	0.000	0.000	0.000	0.000
77	B	81	ALA	0	-0.009	-0.025	10.583	0.020	0.020	0.000	0.000	0.000	0.000
78	B	82	GLU	-1	-0.776	-0.835	12.363	0.194	0.194	0.000	0.000	0.000	0.000
79	B	83	ILE	0	-0.017	-0.002	11.661	0.002	0.002	0.000	0.000	0.000	0.000
80	B	84	ILE	0	-0.022	-0.016	15.871	-0.016	-0.016	0.000	0.000	0.000	0.000
81	B	85	LEU	0	-0.036	-0.017	18.406	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	86	PRO	0	-0.021	-0.016	20.668	-0.008	-0.008	0.000	0.000	0.000	0.000
83	B	87	ILE	0	-0.029	-0.008	22.374	0.002	0.002	0.000	0.000	0.000	0.000
84	B	88	LYS	1	0.951	0.979	25.660	-0.080	-0.080	0.000	0.000	0.000	0.000
85	B	173	GLU	-1	-0.856	-0.935	27.194	0.069	0.069	0.000	0.000	0.000	0.000
86	B	174	ASN	0	-0.047	-0.034	26.736	0.010	0.010	0.000	0.000	0.000	0.000
87	B	175	TYR	0	0.003	0.006	23.981	0.004	0.004	0.000	0.000	0.000	0.000
88	B	176	THR	0	0.025	0.022	20.289	-0.007	-0.007	0.000	0.000	0.000	0.000
89	B	177	ARG	1	0.721	0.842	19.567	-0.142	-0.142	0.000	0.000	0.000	0.000
90	B	178	PHE	0	0.018	-0.002	14.876	-0.010	-0.010	0.000	0.000	0.000	0.000
91	B	179	TRP	0	-0.017	-0.017	13.957	0.008	0.008	0.000	0.000	0.000	0.000
92	B	180	VAL	0	-0.009	-0.012	7.400	0.029	0.029	0.000	0.000	0.000	0.000
93	B	181	LEU	0	-0.015	-0.016	9.994	-0.064	-0.064	0.000	0.000	0.000	0.000
94	B	182	GLY	0	0.020	-0.008	6.847	0.257	0.257	0.000	0.000	0.000	0.000
95	B	183	ASP	-1	-0.953	-0.972	6.434	-0.150	-0.150	0.000	0.000	0.000	0.000
96	B	184	GLU	-1	-0.929	-0.955	5.768	-1.775	-1.775	0.000	0.000	0.000	0.000
97	B	185	THR	0	0.016	-0.007	7.095	0.142	0.142	0.000	0.000	0.000	0.000
98	B	186	PRO	0	-0.009	0.018	5.044	-0.007	-0.007	0.000	0.000	0.000	0.000
99	B	187	THR	0	-0.028	-0.027	6.391	-0.359	-0.359	0.000	0.000	0.000	0.000
100	B	188	ILE	0	0.013	0.010	7.793	0.245	0.245	0.000	0.000	0.000	0.000
101	B	189	HIS	0	-0.029	-0.008	10.281	-0.103	-0.103	0.000	0.000	0.000	0.000
102	B	190	LEU	0	-0.011	0.000	12.514	-0.058	-0.058	0.000	0.000	0.000	0.000
103	B	191	LYS	1	0.945	0.957	15.404	-0.114	-0.114	0.000	0.000	0.000	0.000
104	B	192	GLU	-1	-0.871	-0.919	17.374	0.168	0.168	0.000	0.000	0.000	0.000
105	B	193	GLU	-1	-0.882	-0.911	18.831	0.107	0.107	0.000	0.000	0.000	0.000
106	B	194	ASP	-1	-0.810	-0.921	20.429	0.090	0.090	0.000	0.000	0.000	0.000
107	B	195	GLN	0	-0.034	-0.021	17.346	0.021	0.021	0.000	0.000	0.000	0.000
108	B	196	LYS	1	0.929	0.992	19.455	-0.135	-0.135	0.000	0.000	0.000	0.000
109	B	197	ILE	0	-0.020	-0.005	19.473	0.005	0.005	0.000	0.000	0.000	0.000
110	B	198	SER	0	-0.020	-0.004	19.779	0.001	0.001	0.000	0.000	0.000	0.000
111	B	199	LEU	0	-0.034	-0.019	20.842	0.001	0.001	0.000	0.000	0.000	0.000
112	B	200	ALA	0	0.004	0.007	23.407	0.002	0.002	0.000	0.000	0.000	0.000
113	B	201	LEU	0	-0.018	-0.009	24.922	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	202	THR	0	0.020	0.004	28.355	0.001	0.001	0.000	0.000	0.000	0.000
115	B	203	LEU	0	-0.016	-0.002	30.988	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	204	PRO	0	0.045	0.015	34.461	0.001	0.001	0.000	0.000	0.000	0.000
117	B	205	ASP	-1	-0.924	-0.957	37.104	0.035	0.035	0.000	0.000	0.000	0.000
118	B	206	ASN	0	-0.033	-0.022	34.176	0.003	0.003	0.000	0.000	0.000	0.000
119	B	207	LEU	0	0.035	0.016	36.660	0.001	0.001	0.000	0.000	0.000	0.000
120	B	208	PRO	0	0.025	-0.005	37.214	0.000	0.000	0.000	0.000	0.000	0.000
121	B	209	GLY	0	-0.012	0.004	38.281	0.000	0.000	0.000	0.000	0.000	0.000
122	B	210	ALA	0	-0.007	-0.007	38.097	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	211	LEU	0	0.038	0.021	33.190	0.000	0.000	0.000	0.000	0.000	0.000
124	B	212	TYR	0	0.020	0.000	35.953	0.001	0.001	0.000	0.000	0.000	0.000
125	B	213	LYS	1	0.945	0.994	37.718	-0.033	-0.033	0.000	0.000	0.000	0.000
126	B	214	ALA	0	0.057	0.034	32.392	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	215	LEU	0	0.029	-0.002	32.355	0.001	0.001	0.000	0.000	0.000	0.000
128	B	216	SER	0	-0.026	-0.028	34.420	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	217	THR	0	-0.045	-0.003	32.313	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	218	PHE	0	0.016	0.005	27.269	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	219	ALA	0	0.010	0.013	32.550	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	220	TRP	0	-0.085	-0.041	35.524	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	221	ARG	1	0.774	0.876	32.246	-0.035	-0.035	0.000	0.000	0.000	0.000
134	B	222	GLY	0	-0.014	-0.008	33.783	0.000	0.000	0.000	0.000	0.000	0.000
135	B	223	ILE	0	-0.066	-0.019	28.098	0.002	0.002	0.000	0.000	0.000	0.000
136	B	224	ASP	-1	-0.852	-0.919	30.147	0.055	0.055	0.000	0.000	0.000	0.000
137	B	225	LEU	0	-0.085	-0.049	29.005	0.005	0.005	0.000	0.000	0.000	0.000
138	B	226	THR	0	-0.031	-0.024	26.303	0.002	0.002	0.000	0.000	0.000	0.000
139	B	227	LYS	1	0.828	0.905	23.479	-0.123	-0.123	0.000	0.000	0.000	0.000
140	B	228	ILE	0	0.002	-0.007	28.359	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	229	GLU	-1	-0.887	-0.937	27.711	0.090	0.090	0.000	0.000	0.000	0.000
142	B	230	SER	0	-0.048	-0.004	29.173	0.002	0.002	0.000	0.000	0.000	0.000
143	B	231	ARG	1	0.853	0.914	26.756	-0.097	-0.097	0.000	0.000	0.000	0.000
144	B	232	PRO	0	-0.012	-0.018	30.210	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	233	LEU	0	0.013	0.012	29.899	0.007	0.007	0.000	0.000	0.000	0.000
146	B	234	LYS	1	0.852	0.931	28.919	-0.092	-0.092	0.000	0.000	0.000	0.000
147	B	235	THR	0	0.012	-0.025	32.924	0.001	0.001	0.000	0.000	0.000	0.000
148	B	236	ILE	0	-0.026	-0.014	35.717	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	237	LEU	0	-0.015	-0.020	37.822	0.002	0.002	0.000	0.000	0.000	0.000
150	B	238	GLY	0	0.001	-0.001	38.662	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	239	GLU	-1	-0.856	-0.866	35.761	0.051	0.051	0.000	0.000	0.000	0.000
152	B	240	TYR	0	-0.052	-0.043	32.821	0.001	0.001	0.000	0.000	0.000	0.000
153	B	241	PHE	0	-0.003	0.014	25.068	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	242	PHE	0	-0.011	-0.032	29.323	0.001	0.001	0.000	0.000	0.000	0.000
155	B	243	ILE	0	-0.010	-0.002	23.732	0.002	0.002	0.000	0.000	0.000	0.000
156	B	244	ILE	0	-0.017	-0.007	25.722	-0.005	-0.005	0.000	0.000	0.000	0.000
157	B	245	ASP	-1	-0.750	-0.858	23.445	0.132	0.132	0.000	0.000	0.000	0.000
158	B	246	PHE	0	-0.004	-0.019	24.386	-0.009	-0.009	0.000	0.000	0.000	0.000
159	B	247	GLU	-1	-0.869	-0.933	24.117	0.082	0.082	0.000	0.000	0.000	0.000
160	B	248	ASN	0	-0.105	-0.080	19.576	-0.015	-0.015	0.000	0.000	0.000	0.000
161	B	249	HIS	0	0.028	0.019	22.180	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	250	ASN	0	-0.035	-0.016	24.320	-0.008	-0.008	0.000	0.000	0.000	0.000
163	B	251	GLU	-1	-0.785	-0.903	19.417	0.050	0.050	0.000	0.000	0.000	0.000
164	B	252	LYS	1	0.907	0.958	23.832	-0.012	-0.012	0.000	0.000	0.000	0.000
165	B	253	LEU	0	-0.009	-0.008	26.531	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	254	VAL	0	0.088	0.040	24.072	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	255	SER	0	-0.055	-0.027	24.602	0.000	0.000	0.000	0.000	0.000	0.000
168	B	256	PHE	0	-0.005	-0.003	26.469	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	257	ALA	0	0.026	0.019	28.833	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	258	LEU	0	-0.015	-0.010	23.732	0.001	0.001	0.000	0.000	0.000	0.000
171	B	259	GLU	-1	-0.942	-0.973	28.211	0.018	0.018	0.000	0.000	0.000	0.000
172	B	260	GLU	-1	-0.788	-0.887	30.405	0.030	0.030	0.000	0.000	0.000	0.000
173	B	261	LEU	0	-0.017	0.000	28.546	0.000	0.000	0.000	0.000	0.000	0.000
174	B	262	THR	0	0.011	0.004	29.508	0.000	0.000	0.000	0.000	0.000	0.000
175	B	263	SER	0	-0.114	-0.052	31.894	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	264	ILE	0	-0.057	-0.023	34.980	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	265	GLY	0	-0.024	-0.006	34.841	0.000	0.000	0.000	0.000	0.000	0.000
178	B	266	ILE	0	-0.066	-0.035	30.879	0.002	0.002	0.000	0.000	0.000	0.000
179	B	267	HIS	0	0.015	0.018	28.772	0.000	0.000	0.000	0.000	0.000	0.000
180	B	268	TYR	0	-0.009	-0.019	23.694	0.004	0.004	0.000	0.000	0.000	0.000
181	B	269	LYS	1	0.842	0.920	19.199	-0.147	-0.147	0.000	0.000	0.000	0.000
182	B	270	ILE	0	0.014	-0.008	18.025	0.002	0.002	0.000	0.000	0.000	0.000
183	B	271	LEU	0	-0.027	-0.012	18.046	0.007	0.007	0.000	0.000	0.000	0.000
184	B	272	GLY	0	0.077	0.037	15.614	0.029	0.029	0.000	0.000	0.000	0.000
185	B	273	LYS	1	0.928	0.979	15.382	-0.065	-0.065	0.000	0.000	0.000	0.000
186	B	274	TYR	0	-0.023	-0.010	14.459	0.010	0.010	0.000	0.000	0.000	0.000
187	B	275	ALA	0	0.073	0.047	14.465	-0.024	-0.024	0.000	0.000	0.000	0.000
188	B	276	VAL	0	-0.017	-0.016	15.671	0.034	0.034	0.000	0.000	0.000	0.000
189	B	277	TYR	0	0.040	0.013	12.804	0.008	0.008	0.000	0.000	0.000	0.000
190	B	278	ARG	1	0.767	0.858	17.158	-0.124	-0.124	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:THR)