FMO DATABASE

FMODB ID: LN139

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1866852.773178
FMO2-HF: Nuclear repulsion	1791528.957294
FMO2-HF: Total energy	-75323.815884
FMO2-MP2: Total energy	-75540.88242

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.
-9.777	-3.929	9.155	-4.62	-10.382	-0.018

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 : -0.003 / 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	-0.015	-0.018	3.545	-1.090	1.404	0.017	-1.297	-1.213	0.004
4	A	4	PHE	0	0.017	0.021	5.624	0.103	0.103	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.004	-0.040	9.414	0.297	0.297	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.015	0.007	11.997	-0.028	-0.028	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.889	0.933	15.777	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.831	-0.921	17.943	-0.144	-0.144	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.005	0.006	19.521	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.021	0.000	15.348	0.000	0.000	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.076	0.035	18.170	0.037	0.037	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.878	-0.903	16.656	0.097	0.097	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.018	-0.010	13.040	0.075	0.075	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.036	-0.005	9.070	-0.117	-0.117	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.012	-0.005	8.589	0.278	0.278	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.010	-0.001	2.738	-2.132	-1.368	2.127	-0.612	-2.279	0.002
17	A	17	GLN	0	-0.004	0.000	3.323	-0.208	0.251	0.008	-0.114	-0.352	0.000
18	A	18	ILE	0	-0.005	-0.014	2.443	-6.036	-3.904	6.952	-2.982	-6.103	-0.024
19	A	19	ASN	0	0.021	0.015	3.142	-1.183	-1.237	0.052	0.386	-0.384	0.000
20	A	20	PRO	0	-0.001	0.004	5.206	0.449	0.502	-0.001	-0.001	-0.051	0.000
21	A	21	THR	0	-0.038	-0.024	8.494	0.026	0.026	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.878	-0.906	10.695	0.124	0.124	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.024	0.012	13.313	0.030	0.030	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.972	-0.991	16.923	0.122	0.122	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.095	-0.069	13.044	-0.047	-0.047	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.060	-0.027	19.603	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.003	-0.013	20.139	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.011	0.017	25.194	0.007	0.007	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.040	-0.023	28.139	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.029	-0.017	30.534	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.010	-0.001	33.157	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.773	-0.871	32.976	-0.085	-0.085	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.056	-0.018	28.514	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.005	-0.010	25.560	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.778	-0.845	24.219	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.025	-0.006	18.437	0.010	0.010	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.015	-0.023	20.128	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.028	0.010	16.313	0.021	0.021	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.875	-0.935	17.525	0.170	0.170	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.057	-0.038	20.569	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.945	-0.955	18.825	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.046	-0.019	19.804	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.015	-0.013	15.685	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.022	-0.012	16.940	-0.046	-0.046	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.042	-0.058	19.645	0.020	0.020	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.036	-0.005	21.619	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.002	0.001	24.291	0.015	0.015	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.021	0.007	26.735	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.045	-0.050	29.797	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.052	0.029	28.507	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.007	0.003	30.574	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.044	-0.017	32.942	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.753	0.861	31.828	0.102	0.102	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.047	0.026	29.969	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.003	-0.001	31.993	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.015	-0.001	26.358	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.008	-0.003	29.323	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.006	0.016	30.218	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.069	-0.053	28.797	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.060	0.032	26.984	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	HIS	0	-0.028	-0.014	22.603	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.031	0.026	22.116	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.927	0.955	20.121	0.372	0.372	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.032	0.024	19.785	0.029	0.029	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.030	0.006	23.146	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.822	-0.904	26.178	-0.126	-0.126	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.014	0.002	28.230	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.013	-0.013	26.464	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.032	0.017	24.139	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.045	-0.030	26.956	0.013	0.013	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.041	-0.014	30.468	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.014	-0.012	24.875	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.011	0.009	27.969	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.960	0.974	29.333	0.091	0.091	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.043	-0.023	30.235	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.022	0.014	26.615	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.774	-0.855	30.436	-0.061	-0.061	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.089	-0.041	33.286	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.034	-0.007	32.292	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.009	0.004	34.445	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.011	-0.015	28.776	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.016	-0.026	30.991	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.045	0.036	21.426	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.750	0.857	26.409	0.068	0.068	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.018	-0.001	23.321	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.870	-0.926	20.620	-0.170	-0.170	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.015	-0.024	23.067	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.764	-0.833	23.504	-0.146	-0.146	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.055	-0.037	23.569	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.036	-0.035	25.728	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.023	-0.012	24.836	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.850	0.925	20.548	0.207	0.207	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.000	-0.003	18.212	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.001	0.006	23.755	0.009	0.009	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.002	0.009	26.985	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.038	0.019	28.770	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.040	-0.027	29.699	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.003	0.007	28.619	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.836	-0.890	31.123	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.059	-0.049	31.688	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.831	0.894	28.662	0.016	0.016	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.869	-0.909	29.527	0.010	0.010	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.839	0.913	28.479	-0.052	-0.052	0.000	0.000	0.000	0.000
104	A	104	HIS	0	-0.023	-0.010	21.454	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.014	-0.003	25.607	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.825	-0.910	22.980	0.181	0.181	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.003	0.001	21.439	0.024	0.024	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.914	-0.953	23.143	0.073	0.073	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.876	0.932	20.473	-0.136	-0.136	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.006	0.003	19.431	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.023	-0.014	23.835	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.003	0.000	24.216	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.012	0.002	25.094	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.018	0.002	26.839	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.009	-0.019	26.368	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.812	-0.878	28.964	-0.060	-0.060	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.012	-0.016	27.290	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.013	0.019	30.455	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.089	-0.074	29.575	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.791	-0.864	26.742	-0.090	-0.090	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.766	0.854	30.128	0.035	0.035	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.031	-0.011	23.999	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.006	-0.001	23.556	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.039	-0.023	20.727	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.003	-0.001	19.921	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	CYS	0	-0.043	0.001	20.163	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.043	0.005	21.104	0.021	0.021	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.056	-0.014	22.585	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.043	-0.027	24.018	0.010	0.010	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.034	-0.034	27.011	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.034	0.039	25.983	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.846	-0.932	28.707	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.006	0.012	31.849	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.015	-0.007	33.822	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.015	-0.013	30.593	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.850	0.927	32.188	0.075	0.075	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.003	-0.007	26.673	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.019	0.023	24.566	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.037	-0.027	23.266	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.017	0.013	18.788	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.868	0.909	20.240	0.138	0.138	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.000	-0.011	17.975	-0.043	-0.043	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.013	0.005	17.021	0.019	0.019	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.032	0.000	17.610	-0.027	-0.027	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.010	-0.009	13.827	-0.050	-0.050	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.012	0.004	13.600	0.084	0.084	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.017	0.004	14.177	-0.118	-0.118	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.057	-0.027	11.932	-0.040	-0.040	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.004	0.005	10.099	-0.318	-0.318	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.042	-0.011	9.168	-0.037	-0.037	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.042	0.022	9.826	0.201	0.201	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.016	-0.014	11.704	0.028	0.028	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.880	0.913	13.149	0.100	0.100	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.799	-0.867	15.222	-0.060	-0.060	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.007	0.009	13.921	0.026	0.026	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.887	-0.942	15.074	0.222	0.222	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.020	-0.005	15.413	0.039	0.039	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.807	0.885	17.309	-0.258	-0.258	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.048	0.022	19.242	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.036	-0.009	20.948	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.032	0.008	19.735	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.012	0.006	17.995	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.015	-0.022	18.371	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.034	0.006	19.175	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.031	-0.006	14.144	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.041	0.030	19.381	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.043	-0.006	20.817	-0.033	-0.033	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.018	-0.019	20.634	0.025	0.025	0.000	0.000	0.000	0.000
169	A	169	MET	0	0.020	-0.018	22.634	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.738	0.862	18.541	0.227	0.227	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.761	-0.851	17.312	-0.415	-0.415	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.022	-0.003	19.390	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.005	0.010	20.353	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.028	-0.011	21.324	0.011	0.011	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.024	-0.015	22.432	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.046	-0.021	23.071	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.038	0.013	22.061	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.024	0.033	23.701	0.020	0.020	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.020	0.005	26.179	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.793	-0.885	27.663	-0.099	-0.099	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.763	0.863	22.716	0.133	0.133	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.057	0.038	22.823	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.059	-0.033	22.861	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.004	-0.007	25.152	0.012	0.012	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.022	-0.007	27.630	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.063	-0.015	29.728	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	187	SER	0	0.010	-0.004	32.884	0.007	0.007	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.835	-0.931	36.338	-0.068	-0.068	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.986	-0.974	38.296	-0.090	-0.090	0.000	0.000	0.000	0.000
190	A	190	TYR	0	0.013	0.011	31.895	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.008	-0.001	35.771	0.008	0.008	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.001	-0.020	32.307	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.003	0.011	30.799	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.046	-0.014	30.884	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.014	-0.034	28.415	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.008	-0.018	26.333	0.009	0.009	0.000	0.000	0.000	0.000
197	A	197	PHE	0	-0.041	-0.012	22.935	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.936	-0.948	28.419	-0.149	-0.149	0.000	0.000	0.000	0.000

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