FMO DATABASE

FMODB ID: YYGM2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2140964.654777
FMO2-HF: Nuclear repulsion	2066983.095206
FMO2-HF: Total energy	-73981.559571
FMO2-MP2: Total energy	-74203.114831

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.
-6.052	-0.615	5.816	-4.124	-7.128	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 : 0.059 / q_NPA : 0.005

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	0.896	0.933	3.890	-2.263	-0.561	-0.012	-0.815	-0.875	0.002
4	B	8	ILE	0	-0.003	0.008	3.324	0.626	1.137	0.027	-0.127	-0.411	0.000
5	B	9	ALA	0	0.027	0.034	6.484	-0.165	-0.165	0.000	0.000	0.000	0.000
6	B	10	TYR	0	-0.040	-0.037	10.087	0.030	0.030	0.000	0.000	0.000	0.000
7	B	11	LEU	0	0.035	0.029	12.747	-0.019	-0.019	0.000	0.000	0.000	0.000
8	B	12	GLY	0	0.029	0.037	16.537	-0.021	-0.021	0.000	0.000	0.000	0.000
9	B	13	PRO	0	-0.002	-0.011	18.285	0.006	0.006	0.000	0.000	0.000	0.000
10	B	14	SER	0	0.018	-0.012	17.657	-0.003	-0.003	0.000	0.000	0.000	0.000
11	B	15	GLY	0	0.006	-0.006	17.792	0.005	0.005	0.000	0.000	0.000	0.000
12	B	16	SER	0	-0.059	-0.023	17.696	0.004	0.004	0.000	0.000	0.000	0.000
13	B	17	PHE	0	0.043	-0.003	17.976	-0.008	-0.008	0.000	0.000	0.000	0.000
14	B	18	THR	0	0.033	0.015	14.174	0.008	0.008	0.000	0.000	0.000	0.000
15	B	19	HIS	0	0.063	0.068	12.884	0.053	0.053	0.000	0.000	0.000	0.000
16	B	20	ASN	0	0.003	-0.006	13.247	-0.044	-0.044	0.000	0.000	0.000	0.000
17	B	21	VAL	0	0.005	0.010	12.628	-0.006	-0.006	0.000	0.000	0.000	0.000
18	B	22	ALA	0	0.029	0.008	9.757	0.063	0.063	0.000	0.000	0.000	0.000
19	B	23	LEU	0	-0.024	-0.014	8.693	-0.049	-0.049	0.000	0.000	0.000	0.000
20	B	24	HIS	0	-0.087	-0.051	10.004	-0.037	-0.037	0.000	0.000	0.000	0.000
21	B	25	ALA	0	-0.024	-0.005	8.067	0.038	0.038	0.000	0.000	0.000	0.000
22	B	26	PHE	0	-0.007	-0.007	2.770	-1.808	-0.203	0.512	-0.664	-1.453	0.004
23	B	27	PRO	0	0.003	0.008	5.711	-0.611	-0.611	0.000	0.000	0.000	0.000
24	B	28	ALA	0	-0.061	-0.031	6.040	0.106	0.106	0.000	0.000	0.000	0.000
25	B	29	ALA	0	-0.013	0.003	3.486	-0.719	-0.564	0.001	-0.053	-0.103	0.000
26	B	30	ASP	-1	-0.852	-0.912	5.594	0.478	0.478	0.000	0.000	0.000	0.000
27	B	31	LEU	0	0.003	0.000	7.237	0.107	0.107	0.000	0.000	0.000	0.000
28	B	32	LEU	0	-0.024	-0.020	9.913	0.068	0.068	0.000	0.000	0.000	0.000
29	B	33	PRO	0	-0.004	0.004	12.113	0.066	0.066	0.000	0.000	0.000	0.000
30	B	34	PHE	0	-0.007	-0.015	12.174	0.016	0.016	0.000	0.000	0.000	0.000
31	B	35	GLU	-1	-0.906	-0.950	16.544	0.100	0.100	0.000	0.000	0.000	0.000
32	B	36	ASN	0	-0.004	-0.010	19.326	0.005	0.005	0.000	0.000	0.000	0.000
33	B	37	ILE	0	0.039	0.010	17.298	0.020	0.020	0.000	0.000	0.000	0.000
34	B	38	THR	0	-0.010	-0.027	17.086	0.033	0.033	0.000	0.000	0.000	0.000
35	B	39	GLU	-1	-0.833	-0.909	17.699	0.223	0.223	0.000	0.000	0.000	0.000
36	B	40	VAL	0	-0.068	-0.021	12.626	0.037	0.037	0.000	0.000	0.000	0.000
37	B	41	ILE	0	-0.018	-0.002	12.640	0.078	0.078	0.000	0.000	0.000	0.000
38	B	42	LYS	1	0.861	0.902	13.411	-0.142	-0.142	0.000	0.000	0.000	0.000
39	B	43	ALA	0	0.016	0.035	11.948	0.023	0.023	0.000	0.000	0.000	0.000
40	B	44	TYR	0	-0.009	-0.009	6.889	0.030	0.030	0.000	0.000	0.000	0.000
41	B	45	GLU	-1	-0.822	-0.899	10.609	0.354	0.354	0.000	0.000	0.000	0.000
42	B	46	SER	0	-0.084	-0.053	13.531	-0.051	-0.051	0.000	0.000	0.000	0.000
43	B	47	LYS	1	0.873	0.930	10.071	-0.485	-0.485	0.000	0.000	0.000	0.000
44	B	48	GLN	0	-0.015	0.000	9.989	0.102	0.102	0.000	0.000	0.000	0.000
45	B	49	VAL	0	-0.068	-0.034	7.025	-0.082	-0.082	0.000	0.000	0.000	0.000
46	B	50	CYS	0	-0.057	-0.015	2.603	1.444	1.386	2.895	-0.876	-1.961	0.007
47	B	51	PHE	0	0.018	0.016	2.343	-2.259	-0.869	2.394	-1.585	-2.199	-0.001
48	B	52	ALA	0	0.015	0.011	5.766	-0.177	-0.177	0.000	0.000	0.000	0.000
49	B	53	ILE	0	-0.018	-0.002	8.282	0.015	0.015	0.000	0.000	0.000	0.000
50	B	54	VAL	0	0.032	0.008	11.471	-0.055	-0.055	0.000	0.000	0.000	0.000
51	B	55	PRO	0	-0.006	0.011	15.162	0.009	0.009	0.000	0.000	0.000	0.000
52	B	56	VAL	0	0.022	0.000	17.581	0.003	0.003	0.000	0.000	0.000	0.000
53	B	57	GLU	-1	-0.807	-0.887	20.332	0.108	0.108	0.000	0.000	0.000	0.000
54	B	58	ASN	0	0.027	0.024	23.171	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	59	SER	0	0.003	-0.008	25.871	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	60	ILE	0	-0.079	-0.029	28.711	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	61	GLU	-1	-0.956	-0.983	27.289	0.077	0.077	0.000	0.000	0.000	0.000
58	B	62	GLY	0	0.021	0.032	28.804	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	63	SER	0	-0.007	-0.052	25.154	0.010	0.010	0.000	0.000	0.000	0.000
60	B	64	VAL	0	-0.024	-0.014	21.858	-0.008	-0.008	0.000	0.000	0.000	0.000
61	B	65	HIS	0	0.019	0.005	23.600	0.009	0.009	0.000	0.000	0.000	0.000
62	B	66	GLU	-1	-0.806	-0.880	21.839	0.153	0.153	0.000	0.000	0.000	0.000
63	B	67	THR	0	0.022	-0.002	17.832	0.003	0.003	0.000	0.000	0.000	0.000
64	B	68	PHE	0	0.030	0.013	20.176	0.013	0.013	0.000	0.000	0.000	0.000
65	B	69	ASP	-1	-0.797	-0.861	22.396	0.109	0.109	0.000	0.000	0.000	0.000
66	B	70	TYR	0	-0.016	-0.035	17.682	-0.018	-0.018	0.000	0.000	0.000	0.000
67	B	71	LEU	0	0.034	0.005	15.974	0.006	0.006	0.000	0.000	0.000	0.000
68	B	72	PHE	0	-0.022	0.011	19.653	0.000	0.000	0.000	0.000	0.000	0.000
69	B	73	HIS	0	-0.059	-0.028	23.018	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	74	GLN	0	-0.093	-0.043	21.236	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	75	ALA	0	0.028	0.033	16.427	0.004	0.004	0.000	0.000	0.000	0.000
72	B	76	LYS	1	0.780	0.883	12.724	-0.313	-0.313	0.000	0.000	0.000	0.000
73	B	77	ILE	0	-0.054	-0.014	10.381	0.028	0.028	0.000	0.000	0.000	0.000
74	B	78	GLU	-1	-0.867	-0.937	12.335	0.158	0.158	0.000	0.000	0.000	0.000
75	B	79	ALA	0	-0.018	-0.021	12.075	0.073	0.073	0.000	0.000	0.000	0.000
76	B	80	VAL	0	-0.031	-0.016	8.642	-0.035	-0.035	0.000	0.000	0.000	0.000
77	B	81	ALA	0	0.001	-0.014	10.742	0.023	0.023	0.000	0.000	0.000	0.000
78	B	82	GLU	-1	-0.770	-0.840	12.571	0.188	0.188	0.000	0.000	0.000	0.000
79	B	83	ILE	0	-0.022	-0.011	11.557	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	84	ILE	0	0.005	0.012	15.873	-0.019	-0.019	0.000	0.000	0.000	0.000
81	B	85	LEU	0	0.011	0.008	17.952	-0.010	-0.010	0.000	0.000	0.000	0.000
82	B	86	PRO	0	-0.007	0.000	20.589	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	87	ILE	0	-0.024	-0.007	22.428	-0.009	-0.009	0.000	0.000	0.000	0.000
84	B	88	LYS	1	0.910	0.958	24.499	-0.046	-0.046	0.000	0.000	0.000	0.000
85	B	173	GLU	-1	-0.839	-0.928	27.576	0.051	0.051	0.000	0.000	0.000	0.000
86	B	174	ASN	0	-0.075	-0.055	27.058	0.010	0.010	0.000	0.000	0.000	0.000
87	B	175	TYR	0	0.003	0.005	23.590	0.001	0.001	0.000	0.000	0.000	0.000
88	B	176	THR	0	0.005	0.014	20.822	-0.003	-0.003	0.000	0.000	0.000	0.000
89	B	177	ARG	1	0.719	0.822	20.038	-0.151	-0.151	0.000	0.000	0.000	0.000
90	B	178	PHE	0	0.026	-0.004	15.297	-0.012	-0.012	0.000	0.000	0.000	0.000
91	B	179	TRP	0	-0.018	-0.022	14.334	0.016	0.016	0.000	0.000	0.000	0.000
92	B	180	VAL	0	-0.002	-0.006	7.827	0.000	0.000	0.000	0.000	0.000	0.000
93	B	181	LEU	0	0.004	-0.005	9.737	-0.041	-0.041	0.000	0.000	0.000	0.000
94	B	182	GLY	0	0.018	-0.012	7.599	0.210	0.210	0.000	0.000	0.000	0.000
95	B	183	ASP	-1	-0.799	-0.885	7.390	0.237	0.237	0.000	0.000	0.000	0.000
96	B	184	GLU	-1	-0.975	-0.976	4.841	-1.764	-1.632	-0.001	-0.004	-0.126	0.000
97	B	185	THR	0	0.029	0.001	7.642	0.171	0.171	0.000	0.000	0.000	0.000
98	B	186	PRO	0	-0.029	0.007	5.580	0.023	0.023	0.000	0.000	0.000	0.000
99	B	187	THR	0	-0.022	-0.022	6.483	-0.457	-0.457	0.000	0.000	0.000	0.000
100	B	188	ILE	0	0.011	0.005	7.766	0.164	0.164	0.000	0.000	0.000	0.000
101	B	189	HIS	0	-0.006	0.005	10.063	-0.085	-0.085	0.000	0.000	0.000	0.000
102	B	190	LEU	0	0.000	0.001	12.477	-0.063	-0.063	0.000	0.000	0.000	0.000
103	B	191	LYS	1	0.815	0.889	15.237	-0.109	-0.109	0.000	0.000	0.000	0.000
104	B	192	GLU	-1	-0.806	-0.878	16.225	0.220	0.220	0.000	0.000	0.000	0.000
105	B	193	GLU	-1	-0.890	-0.919	18.581	0.080	0.080	0.000	0.000	0.000	0.000
106	B	194	ASP	-1	-0.792	-0.893	20.376	0.107	0.107	0.000	0.000	0.000	0.000
107	B	195	GLN	0	-0.038	-0.035	16.568	0.029	0.029	0.000	0.000	0.000	0.000
108	B	196	LYS	1	0.882	0.961	19.259	-0.152	-0.152	0.000	0.000	0.000	0.000
109	B	197	ILE	0	-0.023	-0.010	19.282	0.013	0.013	0.000	0.000	0.000	0.000
110	B	198	SER	0	-0.022	-0.014	20.096	-0.006	-0.006	0.000	0.000	0.000	0.000
111	B	199	LEU	0	-0.024	-0.011	21.344	0.007	0.007	0.000	0.000	0.000	0.000
112	B	200	ALA	0	0.014	0.016	23.960	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	201	LEU	0	-0.023	-0.009	25.652	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	202	THR	0	0.011	-0.012	29.053	0.000	0.000	0.000	0.000	0.000	0.000
115	B	203	LEU	0	-0.014	-0.007	31.743	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	204	PRO	0	0.044	0.012	35.244	0.000	0.000	0.000	0.000	0.000	0.000
117	B	205	ASP	-1	-0.922	-0.958	38.113	0.048	0.048	0.000	0.000	0.000	0.000
118	B	206	ASN	0	-0.064	-0.047	34.977	0.002	0.002	0.000	0.000	0.000	0.000
119	B	207	LEU	0	0.018	0.013	37.436	0.000	0.000	0.000	0.000	0.000	0.000
120	B	208	PRO	0	0.030	0.003	38.002	0.000	0.000	0.000	0.000	0.000	0.000
121	B	209	GLY	0	-0.019	-0.001	39.064	0.000	0.000	0.000	0.000	0.000	0.000
122	B	210	ALA	0	-0.007	-0.014	38.456	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	211	LEU	0	0.024	0.020	33.705	0.000	0.000	0.000	0.000	0.000	0.000
124	B	212	TYR	0	0.037	0.015	36.444	0.001	0.001	0.000	0.000	0.000	0.000
125	B	213	LYS	1	0.925	0.982	38.021	-0.045	-0.045	0.000	0.000	0.000	0.000
126	B	214	ALA	0	0.057	0.037	32.787	0.000	0.000	0.000	0.000	0.000	0.000
127	B	215	LEU	0	0.036	0.012	33.135	0.002	0.002	0.000	0.000	0.000	0.000
128	B	216	SER	0	-0.040	-0.042	34.747	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	217	THR	0	-0.041	-0.015	32.590	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	218	PHE	0	0.030	0.014	27.067	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	219	ALA	0	0.018	0.013	32.581	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	220	TRP	0	-0.111	-0.066	35.345	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	221	ARG	1	0.722	0.841	31.871	-0.055	-0.055	0.000	0.000	0.000	0.000
134	B	222	GLY	0	-0.009	0.000	33.527	0.000	0.000	0.000	0.000	0.000	0.000
135	B	223	ILE	0	-0.071	-0.026	27.848	0.002	0.002	0.000	0.000	0.000	0.000
136	B	224	ASP	-1	-0.829	-0.919	30.187	0.065	0.065	0.000	0.000	0.000	0.000
137	B	225	LEU	0	-0.074	-0.032	28.974	0.007	0.007	0.000	0.000	0.000	0.000
138	B	226	THR	0	-0.021	-0.017	26.224	0.001	0.001	0.000	0.000	0.000	0.000
139	B	227	LYS	1	0.838	0.899	24.366	-0.123	-0.123	0.000	0.000	0.000	0.000
140	B	228	ILE	0	-0.014	-0.013	28.597	0.001	0.001	0.000	0.000	0.000	0.000
141	B	229	GLU	-1	-0.811	-0.851	27.336	0.090	0.090	0.000	0.000	0.000	0.000
142	B	230	SER	0	-0.086	-0.041	29.966	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	231	ARG	1	0.841	0.890	26.817	-0.104	-0.104	0.000	0.000	0.000	0.000
144	B	232	PRO	0	0.016	0.001	30.402	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	233	LEU	0	0.005	0.003	30.678	0.007	0.007	0.000	0.000	0.000	0.000
146	B	234	LYS	1	0.789	0.889	28.840	-0.100	-0.100	0.000	0.000	0.000	0.000
147	B	235	THR	0	-0.001	-0.019	33.320	0.000	0.000	0.000	0.000	0.000	0.000
148	B	236	ILE	0	-0.005	-0.013	36.394	-0.004	-0.004	0.000	0.000	0.000	0.000
149	B	237	LEU	0	-0.028	-0.014	38.267	0.002	0.002	0.000	0.000	0.000	0.000
150	B	238	GLY	0	0.002	-0.005	38.936	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	239	GLU	-1	-0.816	-0.846	36.263	0.063	0.063	0.000	0.000	0.000	0.000
152	B	240	TYR	0	-0.044	-0.032	33.486	0.002	0.002	0.000	0.000	0.000	0.000
153	B	241	PHE	0	0.018	0.011	25.591	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	242	PHE	0	-0.005	-0.025	29.934	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	243	ILE	0	-0.010	0.014	23.868	0.003	0.003	0.000	0.000	0.000	0.000
156	B	244	ILE	0	-0.004	-0.016	25.919	-0.007	-0.007	0.000	0.000	0.000	0.000
157	B	245	ASP	-1	-0.752	-0.833	23.350	0.157	0.157	0.000	0.000	0.000	0.000
158	B	246	PHE	0	-0.020	-0.018	24.713	-0.011	-0.011	0.000	0.000	0.000	0.000
159	B	247	GLU	-1	-0.872	-0.936	24.051	0.094	0.094	0.000	0.000	0.000	0.000
160	B	248	ASN	0	-0.061	-0.071	19.444	-0.017	-0.017	0.000	0.000	0.000	0.000
161	B	249	HIS	0	-0.004	0.001	22.568	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	250	ASN	0	-0.036	-0.022	24.435	-0.008	-0.008	0.000	0.000	0.000	0.000
163	B	251	GLU	-1	-0.688	-0.809	19.845	0.105	0.105	0.000	0.000	0.000	0.000
164	B	252	LYS	1	0.894	0.977	23.557	-0.042	-0.042	0.000	0.000	0.000	0.000
165	B	253	LEU	0	-0.007	-0.009	26.486	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	254	VAL	0	0.081	0.032	23.702	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	255	SER	0	-0.068	-0.040	24.670	0.002	0.002	0.000	0.000	0.000	0.000
168	B	256	PHE	0	0.019	-0.007	26.555	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	257	ALA	0	0.017	0.023	29.061	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	258	LEU	0	0.005	0.010	24.029	0.000	0.000	0.000	0.000	0.000	0.000
171	B	259	GLU	-1	-0.905	-0.948	28.498	0.050	0.050	0.000	0.000	0.000	0.000
172	B	260	GLU	-1	-0.742	-0.840	30.695	0.046	0.046	0.000	0.000	0.000	0.000
173	B	261	LEU	0	-0.016	0.007	29.014	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	262	THR	0	-0.022	-0.028	29.950	0.000	0.000	0.000	0.000	0.000	0.000
175	B	263	SER	0	-0.108	-0.060	32.163	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	264	ILE	0	-0.048	-0.021	35.470	-0.003	-0.003	0.000	0.000	0.000	0.000
177	B	265	GLY	0	-0.007	0.004	35.111	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	266	ILE	0	-0.082	-0.043	31.480	0.001	0.001	0.000	0.000	0.000	0.000
179	B	267	HIS	0	0.035	0.026	29.887	0.005	0.005	0.000	0.000	0.000	0.000
180	B	268	TYR	0	-0.028	-0.025	24.767	0.004	0.004	0.000	0.000	0.000	0.000
181	B	269	LYS	1	0.814	0.902	19.871	-0.183	-0.183	0.000	0.000	0.000	0.000
182	B	270	ILE	0	0.003	-0.003	18.952	-0.003	-0.003	0.000	0.000	0.000	0.000
183	B	271	LEU	0	-0.017	-0.016	18.552	0.008	0.008	0.000	0.000	0.000	0.000
184	B	272	GLY	0	0.070	0.036	16.233	0.035	0.035	0.000	0.000	0.000	0.000
185	B	273	LYS	1	0.840	0.907	15.684	-0.146	-0.146	0.000	0.000	0.000	0.000
186	B	274	TYR	0	-0.059	-0.031	14.528	0.027	0.027	0.000	0.000	0.000	0.000
187	B	275	ALA	0	0.066	0.057	14.157	-0.035	-0.035	0.000	0.000	0.000	0.000
188	B	276	VAL	0	-0.022	-0.013	15.433	0.037	0.037	0.000	0.000	0.000	0.000
189	B	277	TYR	0	0.000	-0.030	12.848	0.004	0.004	0.000	0.000	0.000	0.000
190	B	278	ARG	1	0.770	0.858	17.116	-0.116	-0.116	0.000	0.000	0.000	0.000

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