FMO DATABASE

FMODB ID: QVKLY

Calculation Name: 2BDQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BDQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DYB9

Base Structure: X-ray

Registration Date: 2023-09-22

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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2475187.864745
FMO2-HF: Nuclear repulsion	2393300.670456
FMO2-HF: Total energy	-81887.194289
FMO2-MP2: Total energy	-82124.988527

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.
-2.646	-0.377	-0.008	-0.962	-1.297	0.003

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 : 0.006 / q_NPA : 0.016

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	-0.048	-0.006	3.876	-2.444	-0.621	-0.004	-0.930	-0.887	0.003
4	A	4	ARG	1	0.935	0.963	6.044	1.442	1.442	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.715	-0.843	8.558	-0.258	-0.258	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.009	-0.008	12.161	0.011	0.011	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.092	-0.039	14.924	0.032	0.032	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.030	0.009	18.397	0.001	0.001	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.825	-0.894	21.033	-0.115	-0.115	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.049	-0.045	24.812	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.033	-0.014	23.712	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.021	-0.001	24.604	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.918	-0.955	21.440	-0.159	-0.159	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.032	0.016	19.108	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.011	-0.008	19.660	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.884	0.936	18.657	0.149	0.149	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.009	0.018	15.105	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.809	-0.917	13.004	-0.087	-0.087	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.990	1.007	11.470	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.074	-0.023	9.181	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.090	-0.052	7.363	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.045	-0.021	7.819	-0.253	-0.253	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.051	0.020	7.498	0.112	0.112	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.794	0.881	10.084	0.518	0.518	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.030	0.007	13.032	-0.047	-0.047	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.851	-0.913	16.049	-0.188	-0.188	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.011	-0.015	18.638	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	CYS	0	-0.042	-0.014	21.916	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.782	-0.890	24.959	-0.101	-0.101	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.013	0.002	27.823	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.083	0.003	22.890	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.073	-0.012	27.004	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.038	-0.010	29.938	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.037	-0.027	26.391	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.001	0.012	25.560	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.041	-0.021	26.748	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.028	0.003	27.598	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.045	0.006	25.836	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.049	0.014	29.088	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.021	-0.013	30.344	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.006	0.002	30.853	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.017	-0.009	26.726	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.038	0.021	25.790	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.871	0.940	26.057	0.048	0.048	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.846	-0.921	27.169	-0.058	-0.058	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.009	-0.002	23.008	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.018	-0.021	22.108	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.021	0.019	22.199	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.016	-0.002	21.597	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.023	-0.030	17.579	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	HIS	1	0.852	0.907	18.361	0.092	0.092	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.966	-0.954	19.278	-0.047	-0.047	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.791	0.904	17.370	0.158	0.158	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.049	-0.026	15.514	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.086	-0.037	13.538	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.030	-0.027	13.797	0.020	0.020	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.027	-0.029	15.582	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.052	-0.019	17.295	0.015	0.015	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.048	0.018	19.185	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.031	-0.021	22.741	0.010	0.010	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.013	0.001	24.591	0.007	0.007	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.822	0.904	27.667	0.099	0.099	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.040	0.026	29.924	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.747	0.849	32.794	0.061	0.061	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.042	0.016	32.012	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.028	-0.015	32.497	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.010	-0.025	32.169	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.072	0.039	27.663	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.009	0.010	32.576	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.004	-0.014	30.412	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.012	0.020	37.042	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.815	-0.931	39.264	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.019	-0.004	40.236	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.799	-0.886	36.619	-0.052	-0.052	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.036	0.019	34.758	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.754	0.850	36.029	0.034	0.034	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.028	-0.014	34.738	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.019	-0.002	30.007	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.824	-0.891	32.049	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.840	-0.898	33.548	-0.036	-0.036	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.867	-0.949	30.613	-0.065	-0.065	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.047	-0.018	28.277	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.013	0.006	29.445	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.753	0.846	31.382	0.040	0.040	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.031	0.016	26.128	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.016	0.018	26.523	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.809	-0.857	27.600	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.084	-0.038	27.777	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.971	-0.975	24.289	-0.052	-0.052	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.020	-0.032	22.463	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.788	-0.853	17.472	-0.132	-0.132	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.064	-0.044	18.018	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.029	0.037	20.064	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.023	-0.017	20.064	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.040	0.024	22.666	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.010	-0.013	25.043	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.016	0.001	27.504	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.046	-0.023	28.574	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.089	0.045	32.520	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.005	-0.018	35.232	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.065	-0.038	36.651	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.037	-0.015	31.466	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	HIS	0	0.038	0.021	31.182	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.024	0.004	26.541	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.879	-0.942	31.082	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.001	-0.011	32.203	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.877	-0.936	33.299	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.012	0.014	34.480	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.039	-0.038	28.649	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.926	-0.969	31.689	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.056	-0.031	33.348	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.010	-0.001	31.303	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.020	-0.002	28.019	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.015	-0.014	30.297	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.023	0.016	32.142	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.022	-0.012	25.785	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.065	-0.034	27.196	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.009	-0.002	26.091	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.009	0.015	22.685	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.016	-0.015	18.258	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.043	0.038	20.409	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.043	-0.034	17.917	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.046	0.037	20.359	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	HIS	0	0.039	0.018	21.136	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	125	MET	0	0.032	0.011	18.935	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.004	0.023	22.594	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.027	-0.008	21.261	0.010	0.010	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.759	-0.875	21.241	-0.105	-0.105	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.022	-0.014	23.934	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.019	0.024	25.853	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.009	0.017	27.215	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.841	0.904	23.111	0.075	0.075	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.016	-0.004	26.311	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.821	-0.905	28.911	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	135	GLN	0	0.025	0.038	22.532	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.977	0.977	21.878	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.871	0.928	24.904	0.012	0.012	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.052	0.023	25.878	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.009	0.004	20.111	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.764	-0.848	23.814	0.024	0.024	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.009	-0.001	26.079	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.011	0.008	23.196	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.041	-0.020	21.714	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.049	-0.023	24.192	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.018	-0.004	26.985	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.008	0.008	24.441	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.012	-0.013	21.654	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.010	-0.011	15.989	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.855	0.904	13.960	0.233	0.233	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.007	0.013	17.167	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.043	-0.010	16.476	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.006	-0.011	16.334	0.019	0.019	0.000	0.000	0.000	0.000
153	A	153	HIS	1	0.770	0.863	16.617	0.148	0.148	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.013	-0.016	17.746	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.072	-0.074	19.186	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.019	-0.004	22.546	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.043	-0.009	25.483	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.000	0.014	23.659	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.809	-0.877	22.497	-0.108	-0.108	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.032	0.014	19.513	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.043	0.027	13.244	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.022	-0.015	13.478	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.929	-0.967	15.621	-0.116	-0.116	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.044	-0.024	17.049	0.029	0.029	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.005	-0.002	12.501	0.023	0.023	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.954	0.967	15.015	0.084	0.084	0.000	0.000	0.000	0.000
167	A	167	HIS	0	0.009	0.009	17.550	0.025	0.025	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.037	0.008	13.216	0.015	0.015	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.803	0.900	13.188	-0.075	-0.075	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.011	0.005	14.773	0.029	0.029	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.033	-0.020	17.394	0.012	0.012	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.015	0.019	12.063	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.829	-0.910	15.407	0.132	0.132	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.111	-0.090	17.105	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.033	0.022	16.814	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.033	-0.011	17.132	0.019	0.019	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.048	-0.035	13.435	0.027	0.027	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.774	0.889	16.000	-0.061	-0.061	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.012	0.009	17.576	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.815	-0.877	10.432	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.024	0.016	13.437	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.085	-0.031	12.328	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.036	0.031	10.480	0.017	0.017	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.058	0.015	13.371	-0.062	-0.062	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.016	0.012	15.938	0.024	0.024	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.023	-0.004	17.515	0.006	0.006	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.029	0.003	11.437	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.013	-0.006	13.350	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.006	-0.008	10.785	-0.080	-0.080	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.951	-0.977	10.648	-0.423	-0.423	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.009	-0.007	10.653	-0.056	-0.056	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.035	0.025	5.723	0.083	0.083	0.000	0.000	0.000	0.000
193	A	193	GLN	0	0.002	0.006	4.500	-0.540	-0.366	-0.001	-0.014	-0.158	0.000
194	A	194	TYR	0	0.009	0.009	4.876	-0.188	-0.124	-0.001	-0.002	-0.062	0.000
195	A	195	ILE	0	0.044	0.001	7.463	0.126	0.126	0.000	0.000	0.000	0.000
196	A	196	CYS	0	-0.054	0.001	4.779	0.052	0.117	-0.001	-0.003	-0.061	0.000
197	A	197	GLN	0	-0.041	-0.026	4.144	-0.002	0.141	-0.001	-0.013	-0.129	0.000
198	A	198	GLU	-1	-0.893	-0.931	5.672	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.100	-0.079	8.754	0.069	0.069	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.021	0.016	8.278	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.029	-0.007	8.732	0.101	0.101	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.900	0.932	6.007	-0.073	-0.073	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.006	-0.020	6.651	-0.659	-0.659	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.007	0.008	8.871	0.132	0.132	0.000	0.000	0.000	0.000
205	A	205	HIS	1	0.840	0.917	10.705	0.218	0.218	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.021	-0.008	14.077	0.020	0.020	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.032	0.030	16.036	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.948	0.971	16.998	0.241	0.241	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.026	0.018	10.875	-0.031	-0.031	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.009	0.012	11.250	-0.100	-0.100	0.000	0.000	0.000	0.000

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