FMO DATABASE

FMODB ID: 3J6VL

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	OptHSide
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	-1866347.529979
FMO2-HF: Nuclear repulsion	1791024.268362
FMO2-HF: Total energy	-75323.261618
FMO2-MP2: Total energy	-75540.354615

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.
-8.844	-2.014	5.893	-4.172	-8.549	-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 : 0.000 / 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	A	3	LEU	0	-0.003	-0.013	3.770	-0.659	1.803	-0.009	-1.239	-1.214	0.005
4	A	4	PHE	0	0.002	0.016	5.633	0.118	0.118	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.015	-0.051	9.402	0.280	0.280	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.028	0.004	11.913	-0.032	-0.032	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.842	0.926	15.682	-0.050	-0.050	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.855	-0.942	18.020	-0.118	-0.118	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.019	0.024	18.940	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.049	0.010	15.637	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.089	0.044	17.993	0.031	0.031	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.912	-0.919	16.412	0.127	0.127	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.019	-0.016	12.685	0.074	0.074	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.020	0.004	8.711	-0.105	-0.105	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.000	-0.009	8.418	0.208	0.208	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.015	0.004	2.927	-2.078	-1.226	1.831	-0.544	-2.139	0.002
17	A	17	GLN	0	0.015	0.009	3.639	-0.156	0.189	0.002	-0.080	-0.267	0.000
18	A	18	ILE	0	-0.006	-0.025	2.403	-5.729	-2.778	4.059	-2.290	-4.719	-0.021
19	A	19	ASN	0	0.009	0.016	3.589	-1.127	-0.907	0.010	-0.019	-0.210	0.000
20	A	20	PRO	0	0.001	-0.005	5.529	0.546	0.546	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.031	-0.021	8.672	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.894	-0.916	10.952	0.079	0.079	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.018	0.022	13.397	0.013	0.013	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.956	-0.974	16.686	0.108	0.108	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.094	-0.080	13.490	-0.039	-0.039	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.052	-0.019	20.043	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.001	-0.018	20.206	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.031	0.026	25.563	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.047	-0.020	28.542	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.010	-0.012	30.613	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.008	0.008	33.047	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.795	-0.892	32.388	-0.077	-0.077	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.046	-0.007	28.720	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.011	-0.013	25.827	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.773	-0.860	24.772	-0.061	-0.061	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.038	-0.007	18.821	0.010	0.010	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.000	-0.022	20.553	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.006	0.012	16.431	0.016	0.016	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.906	-0.953	17.810	0.125	0.125	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.036	-0.022	20.832	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.940	-0.956	18.824	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.036	-0.018	20.407	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.034	-0.023	16.042	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.013	-0.010	17.368	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.049	-0.062	19.967	0.017	0.017	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.027	0.008	22.044	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.000	0.006	24.588	0.013	0.013	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.010	-0.005	26.792	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.035	-0.045	30.070	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.062	0.020	28.680	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.003	0.004	30.748	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.031	-0.017	32.978	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.759	0.877	32.376	0.093	0.093	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.031	0.019	30.599	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.020	-0.009	32.660	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.028	0.006	26.872	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.028	-0.005	29.550	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.019	0.018	30.660	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.050	-0.043	29.275	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.046	0.025	27.174	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	HIS	0	-0.028	-0.014	22.372	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.031	0.016	22.225	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.951	0.981	20.403	0.339	0.339	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.016	0.012	20.255	0.025	0.025	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.046	0.016	23.730	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.858	-0.929	26.762	-0.119	-0.119	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.015	-0.004	28.536	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.023	-0.014	26.552	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.041	0.018	24.515	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.011	0.004	27.265	0.013	0.013	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.041	-0.013	30.868	0.009	0.009	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.023	-0.009	25.454	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.018	0.023	28.381	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.955	0.968	29.826	0.085	0.085	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.045	-0.023	31.024	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.031	0.002	26.931	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.780	-0.861	30.749	-0.061	-0.061	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.091	-0.030	33.440	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.046	-0.017	32.498	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.024	-0.014	34.647	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.015	0.000	29.377	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.009	-0.024	30.896	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.039	0.036	21.488	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.771	0.859	26.710	0.067	0.067	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.000	-0.008	23.664	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.901	-0.933	21.042	-0.160	-0.160	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.012	-0.025	23.408	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.768	-0.833	24.036	-0.138	-0.138	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.054	-0.031	24.084	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.036	-0.034	26.154	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.016	-0.015	25.090	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.847	0.915	20.861	0.190	0.190	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.003	0.006	18.761	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.012	0.006	24.170	0.009	0.009	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.000	0.022	27.327	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.022	0.008	29.184	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.021	-0.011	30.136	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.008	0.004	29.000	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.860	-0.907	31.485	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.021	-0.015	32.253	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.829	0.895	28.876	0.010	0.010	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.896	-0.938	29.641	0.011	0.011	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.853	0.916	28.518	-0.055	-0.055	0.000	0.000	0.000	0.000
104	A	104	HIS	0	-0.035	-0.008	21.308	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.002	-0.008	25.874	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.866	-0.926	23.534	0.153	0.153	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.028	0.013	21.775	0.022	0.022	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.931	-0.963	23.297	0.082	0.082	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.942	0.969	20.760	-0.130	-0.130	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.008	0.008	19.224	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.019	-0.013	23.667	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.008	-0.005	24.288	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.007	-0.003	25.595	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.007	0.025	26.928	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.020	-0.036	26.667	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.823	-0.880	29.279	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.026	-0.017	27.459	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.001	0.012	30.571	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.082	-0.065	29.867	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.792	-0.870	26.996	-0.082	-0.082	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.774	0.868	30.360	0.031	0.031	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.027	-0.002	24.156	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.004	0.002	23.959	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.044	-0.014	20.720	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.010	0.002	20.004	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	CYS	0	-0.054	-0.018	20.359	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.059	0.003	21.128	0.018	0.018	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.011	0.011	22.437	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.075	-0.038	24.003	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.059	-0.039	27.084	0.006	0.006	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.026	0.036	26.275	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.831	-0.926	28.935	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.007	0.010	32.104	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.017	-0.016	33.890	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.009	-0.003	30.844	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.823	0.913	32.574	0.067	0.067	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.006	-0.016	26.593	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.055	0.027	24.792	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.028	-0.016	23.555	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.007	0.003	19.094	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.872	0.910	20.141	0.117	0.117	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.013	-0.004	17.821	-0.038	-0.038	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.001	0.003	17.154	0.020	0.020	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.032	-0.009	17.358	-0.034	-0.034	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.008	-0.009	14.488	-0.039	-0.039	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.002	0.006	13.734	0.073	0.073	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.033	0.014	14.296	-0.108	-0.108	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.074	-0.038	12.179	-0.050	-0.050	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.004	0.003	10.200	-0.294	-0.294	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.036	-0.011	9.331	0.056	0.056	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.027	0.014	10.292	0.159	0.159	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.027	-0.006	12.312	0.041	0.041	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.918	0.936	13.083	0.125	0.125	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.811	-0.893	15.193	-0.064	-0.064	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.034	-0.011	14.510	0.032	0.032	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.878	-0.954	15.515	0.173	0.173	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.041	-0.005	15.502	0.038	0.038	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.802	0.875	17.121	-0.233	-0.233	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.052	0.034	19.051	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.018	0.010	21.267	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.053	0.013	20.206	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.010	0.006	18.244	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.016	-0.011	18.717	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.039	0.016	19.005	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.039	-0.020	14.351	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.008	0.014	19.622	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.037	-0.007	21.237	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.059	-0.013	20.653	0.026	0.026	0.000	0.000	0.000	0.000
169	A	169	MET	0	0.023	-0.005	22.896	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.776	0.885	19.021	0.195	0.195	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.793	-0.857	17.146	-0.366	-0.366	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.025	-0.005	19.589	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.008	0.006	20.823	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.065	-0.024	21.823	0.010	0.010	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.012	-0.008	22.377	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.028	-0.013	22.500	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.026	0.011	22.195	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.039	0.029	23.723	0.017	0.017	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.011	0.002	25.960	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.877	-0.944	27.823	-0.078	-0.078	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.796	0.884	22.303	0.115	0.115	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.065	0.058	23.094	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.022	-0.020	22.861	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.020	-0.019	25.204	0.010	0.010	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.040	-0.008	27.827	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.041	-0.008	30.049	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	SER	0	0.023	0.007	33.156	0.006	0.006	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.840	-0.934	36.613	-0.061	-0.061	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.989	-0.974	38.553	-0.080	-0.080	0.000	0.000	0.000	0.000
190	A	190	TYR	0	0.028	0.010	32.403	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.008	-0.002	35.742	0.008	0.008	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.009	-0.016	32.723	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.002	-0.001	31.654	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.052	-0.017	31.689	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.017	-0.028	28.708	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.004	-0.016	26.585	0.007	0.007	0.000	0.000	0.000	0.000
197	A	197	PHE	0	-0.041	-0.017	23.071	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.937	-0.953	28.499	-0.132	-0.132	0.000	0.000	0.000	0.000

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