FMO DATABASE

FMODB ID: JQ199

Calculation Name: 3BU2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BU2

Chain ID: A

ChEMBL ID:

UniProt ID: Q49YH3

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	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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1867752.18267
FMO2-HF: Nuclear repulsion	1792430.332851
FMO2-HF: Total energy	-75321.849819
FMO2-MP2: Total energy	-75539.081127

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.
-8.699	-1.648	5.008	-4.078	-7.979	-0.014

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 : 0.001 / q_NPA : 0.007

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	LEU	0	0.002	-0.009	3.801	-0.325	2.213	-0.009	-1.267	-1.261	0.005
4	A	4	PHE	0	-0.005	0.015	5.640	-0.016	-0.016	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.056	-0.113	9.432	0.279	0.279	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.024	0.001	12.017	-0.041	-0.041	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.963	0.997	15.773	-0.074	-0.074	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.917	-0.977	18.179	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.025	0.005	18.905	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.059	0.018	15.712	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.082	0.039	18.153	0.025	0.025	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.972	-0.917	16.334	0.208	0.208	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.006	-0.010	12.764	0.065	0.065	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.014	0.005	8.718	-0.095	-0.095	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.016	-0.016	8.550	0.161	0.161	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.016	0.002	3.127	-1.995	-1.043	1.268	-0.426	-1.794	0.003
17	A	17	GLN	0	-0.010	-0.002	3.706	-0.335	-0.026	0.001	-0.072	-0.238	0.000
18	A	18	ILE	0	0.016	-0.011	2.343	-5.546	-2.637	3.738	-2.264	-4.382	-0.022
19	A	19	ASN	0	0.013	0.014	3.487	-1.415	-1.072	0.010	-0.049	-0.304	0.000
20	A	20	PRO	0	-0.016	-0.013	5.405	0.618	0.618	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.025	-0.020	8.589	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.912	-0.944	10.727	0.078	0.078	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.014	0.019	13.269	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.945	-0.966	16.321	0.111	0.111	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.049	-0.040	13.293	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.076	-0.039	19.649	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.018	-0.022	19.461	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.028	0.028	25.154	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.063	-0.029	28.124	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.004	-0.010	30.199	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.004	0.007	32.634	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.795	-0.887	32.019	-0.080	-0.080	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.042	-0.006	28.208	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.011	-0.013	25.074	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.806	-0.899	24.580	-0.065	-0.065	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.027	-0.003	18.021	0.011	0.011	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.023	-0.001	20.370	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.022	0.021	15.794	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.918	-0.947	18.017	0.129	0.129	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.044	-0.030	20.707	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.931	-0.950	18.548	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.017	-0.015	20.257	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.052	-0.028	16.073	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.012	-0.012	17.119	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.068	-0.062	19.638	0.020	0.020	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.004	0.024	21.685	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.010	0.017	24.191	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.009	-0.016	26.479	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.024	-0.020	29.692	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.062	0.016	28.323	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.005	-0.003	30.388	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.007	-0.007	32.640	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.730	0.850	31.897	0.099	0.099	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.025	0.013	30.241	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.019	-0.004	32.318	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.011	-0.001	26.641	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.033	0.000	29.268	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.001	-0.002	30.403	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.025	-0.025	29.079	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.049	0.022	26.975	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	HIS	0	-0.026	-0.015	22.179	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.006	0.006	21.909	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.992	0.995	20.154	0.359	0.359	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.020	0.012	20.134	0.025	0.025	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.041	0.022	23.554	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.849	-0.934	26.614	-0.121	-0.121	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.005	-0.010	28.382	0.011	0.011	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.032	-0.019	26.041	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.036	0.018	24.510	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	GLN	0	0.002	0.008	27.103	0.012	0.012	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.033	-0.006	30.503	0.009	0.009	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.016	-0.014	25.070	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.070	0.053	28.296	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.971	0.977	29.659	0.087	0.087	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.052	-0.029	30.668	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.012	0.004	27.273	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.913	-0.958	30.542	-0.063	-0.063	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.100	-0.034	33.273	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.049	-0.014	32.180	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.030	-0.019	34.330	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.023	-0.004	29.247	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.004	-0.019	30.737	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.037	0.033	21.212	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.925	0.944	26.539	0.065	0.065	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.021	-0.012	23.572	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.913	-0.935	21.150	-0.163	-0.163	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.015	-0.027	23.243	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.817	-0.861	23.840	-0.132	-0.132	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.038	-0.019	23.855	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.061	-0.053	25.881	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.017	-0.014	24.958	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.892	0.951	20.550	0.192	0.192	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.000	0.006	18.727	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.007	0.004	24.075	0.007	0.007	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.004	0.020	27.249	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.020	0.005	29.239	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.025	-0.002	30.186	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.009	0.007	29.168	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.854	-0.913	31.570	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.005	-0.007	32.268	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.881	0.938	28.699	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.898	-0.929	29.772	0.020	0.020	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.890	0.936	27.943	-0.064	-0.064	0.000	0.000	0.000	0.000
104	A	104	HIS	0	-0.038	-0.021	21.484	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.019	-0.014	25.929	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.932	-0.974	23.776	0.143	0.143	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.009	0.005	21.996	0.019	0.019	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.978	-0.996	23.440	0.099	0.099	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.929	0.965	21.434	-0.142	-0.142	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.009	0.007	19.384	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.031	-0.021	23.811	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.010	0.010	24.420	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.003	-0.015	25.717	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.009	0.030	27.040	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.012	-0.034	26.671	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.883	-0.931	29.363	-0.049	-0.049	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.027	-0.004	27.284	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.020	0.003	30.583	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.047	-0.036	29.876	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.948	-0.977	27.161	-0.064	-0.064	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.850	0.922	30.431	0.026	0.026	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.000	0.012	24.219	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.002	0.013	24.185	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.040	-0.009	21.069	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.012	0.000	20.155	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	CYS	0	-0.074	-0.026	20.474	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.050	0.000	21.236	0.015	0.015	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.020	0.004	22.558	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.069	-0.035	24.147	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.007	-0.012	27.134	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.013	0.017	26.539	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.880	-0.971	29.027	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.003	0.011	32.203	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.002	-0.019	33.989	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	GLN	0	0.000	0.001	30.811	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.912	0.976	32.612	0.059	0.059	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.015	-0.001	26.418	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.037	0.021	24.526	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.018	-0.012	23.488	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.003	-0.001	18.992	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.977	0.971	20.105	0.122	0.122	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.048	0.016	17.724	-0.037	-0.037	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.010	-0.005	17.037	0.018	0.018	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.042	-0.018	17.228	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.005	-0.001	14.361	-0.034	-0.034	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.002	0.003	13.666	0.070	0.070	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.025	0.011	14.233	-0.111	-0.111	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.066	-0.037	12.021	-0.064	-0.064	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.002	0.008	10.127	-0.279	-0.279	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.037	-0.008	9.274	0.061	0.061	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.034	0.019	10.201	0.160	0.160	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.023	-0.005	12.208	0.049	0.049	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.982	0.977	12.708	0.122	0.122	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.865	-0.922	15.126	-0.037	-0.037	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.055	-0.022	14.599	0.030	0.030	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.912	-0.965	15.646	0.156	0.156	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.033	-0.009	15.185	0.040	0.040	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.912	0.950	17.190	-0.273	-0.273	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.074	0.042	19.226	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.000	0.021	21.437	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.047	0.016	20.340	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.016	-0.005	18.382	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.010	-0.013	18.819	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.021	0.008	19.089	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.043	-0.021	14.439	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.002	0.013	19.673	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.022	0.005	21.268	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.042	-0.026	20.437	0.021	0.021	0.000	0.000	0.000	0.000
169	A	169	MET	0	0.026	-0.004	22.822	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.865	0.936	18.987	0.161	0.161	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.808	-0.870	17.146	-0.322	-0.322	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.024	-0.009	19.487	-0.032	-0.032	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.011	0.010	20.762	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.067	-0.029	21.776	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.013	-0.006	22.203	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.004	-0.001	22.311	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.008	-0.001	22.106	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.013	0.010	23.663	0.016	0.016	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.009	-0.001	25.930	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.897	-0.942	27.839	-0.053	-0.053	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.840	0.898	21.827	0.096	0.096	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.064	0.056	23.138	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.049	-0.033	22.989	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.015	-0.006	25.240	0.009	0.009	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.022	-0.004	27.811	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.049	-0.019	30.180	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	SER	0	0.021	0.008	33.189	0.006	0.006	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.926	-0.985	36.645	-0.052	-0.052	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.997	-0.986	38.466	-0.073	-0.073	0.000	0.000	0.000	0.000
190	A	190	TYR	0	0.031	0.012	32.584	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.017	0.001	35.662	0.008	0.008	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.006	-0.010	32.704	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.002	-0.003	31.558	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.044	-0.022	31.585	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.040	-0.033	28.572	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.008	-0.011	26.435	0.007	0.007	0.000	0.000	0.000	0.000
197	A	197	PHE	0	-0.035	-0.016	23.188	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.940	-0.955	28.404	-0.129	-0.129	0.000	0.000	0.000	0.000

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