FMO DATABASE

FMODB ID: R8QL8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2475418.647206
FMO2-HF: Nuclear repulsion	2393532.763008
FMO2-HF: Total energy	-81885.884199
FMO2-MP2: Total energy	-82123.824595

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.
-2.748	-0.757	-0.005	-0.704	-1.283	0.002

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 : -0.032 / q_NPA : -0.014

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	-0.040	-0.001	3.880	-1.458	-0.003	-0.002	-0.661	-0.792	0.002
4	A	4	ARG	1	0.940	0.966	6.162	0.113	0.113	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.730	-0.852	8.627	0.486	0.486	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.009	-0.018	12.241	-0.076	-0.076	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.083	-0.030	14.978	0.023	0.023	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.019	0.004	18.460	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.837	-0.907	21.086	0.057	0.057	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.033	-0.026	24.866	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.016	-0.022	23.766	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.030	-0.005	24.632	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.908	-0.952	21.432	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.025	0.008	19.175	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.009	-0.006	19.672	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.892	0.944	18.551	0.029	0.029	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.031	0.005	15.262	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.837	-0.935	12.956	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.992	1.001	11.507	-0.268	-0.268	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.065	-0.012	9.166	0.164	0.164	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.081	-0.045	7.340	-0.131	-0.131	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.038	-0.021	7.828	0.057	0.057	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.033	0.013	8.033	-0.085	-0.085	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.824	0.900	10.159	-0.773	-0.773	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.027	0.009	13.123	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.880	-0.935	16.129	0.224	0.224	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.006	-0.009	18.730	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	28	CYS	0	-0.048	-0.023	22.001	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.791	-0.897	25.043	0.058	0.058	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.019	0.006	27.898	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.082	0.011	23.124	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.069	-0.013	27.065	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.054	-0.003	29.992	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.043	-0.042	26.438	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.001	0.011	25.644	0.013	0.013	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.039	-0.027	26.831	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.068	0.027	27.689	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.027	0.015	26.090	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.061	0.019	29.174	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.035	0.006	30.430	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.004	-0.006	30.977	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.000	0.004	26.772	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.035	0.015	26.103	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.961	0.996	26.224	-0.095	-0.095	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.919	-0.972	27.333	0.100	0.100	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.014	-0.006	23.107	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.005	-0.009	22.303	0.018	0.018	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.012	0.019	22.424	0.019	0.019	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.023	0.003	21.221	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.024	-0.036	17.740	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	HIS	1	0.840	0.904	18.416	-0.245	-0.245	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.961	-0.952	19.540	0.124	0.124	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.808	0.919	17.363	-0.098	-0.098	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.047	-0.026	15.706	0.015	0.015	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.094	-0.030	13.614	0.083	0.083	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.007	-0.006	14.154	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.000	-0.015	15.997	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.040	-0.018	17.755	0.009	0.009	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.044	0.017	19.549	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.043	-0.019	22.828	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.015	-0.002	24.823	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.827	0.916	27.977	-0.098	-0.098	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.031	0.021	30.095	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.783	0.886	32.896	-0.085	-0.085	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.052	0.018	32.083	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.020	-0.004	32.536	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.009	-0.014	32.208	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.053	0.033	27.678	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.003	0.013	32.602	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.007	-0.017	30.756	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.026	0.031	37.321	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.786	-0.920	39.678	0.080	0.080	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.048	-0.019	40.723	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.823	-0.935	36.881	0.078	0.078	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.022	0.013	35.370	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.815	0.916	36.576	-0.089	-0.089	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.037	-0.016	34.965	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.023	-0.003	30.442	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.843	-0.926	32.614	0.117	0.117	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.885	-0.932	34.183	0.103	0.103	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.908	-0.979	31.084	0.112	0.112	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.050	-0.013	28.973	0.009	0.009	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.008	0.005	30.103	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.777	0.871	32.045	-0.109	-0.109	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.026	0.016	26.602	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.010	0.011	27.155	0.014	0.014	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.836	-0.904	28.327	0.120	0.120	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.093	-0.042	28.142	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.970	-0.982	24.960	0.189	0.189	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.035	-0.028	22.987	0.017	0.017	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.817	-0.891	18.414	0.369	0.369	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.068	-0.040	18.779	0.032	0.032	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.024	0.035	20.773	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.016	-0.012	20.254	0.023	0.023	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.042	0.018	23.094	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.007	-0.014	25.358	0.016	0.016	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.020	0.002	27.728	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.044	-0.024	28.612	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.092	0.047	32.539	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.014	-0.022	35.262	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.052	-0.030	36.591	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.017	-0.006	31.535	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	HIS	0	0.025	0.016	31.215	0.011	0.011	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.018	0.002	26.583	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.864	-0.931	31.030	0.105	0.105	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.005	-0.012	32.385	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.890	-0.939	33.411	0.112	0.112	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.000	0.005	34.743	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.028	-0.031	28.672	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.946	-0.981	32.228	0.145	0.145	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.057	-0.032	33.779	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.006	0.002	31.999	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.024	0.003	28.669	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.026	-0.018	31.105	0.008	0.008	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.041	0.021	32.989	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.025	-0.009	26.556	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.050	-0.034	28.038	0.011	0.011	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.010	-0.001	26.918	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.027	0.009	23.605	0.026	0.026	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.001	-0.006	19.104	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.036	0.034	21.248	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.031	-0.021	18.639	0.039	0.039	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.046	0.030	20.839	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	124	HIS	0	0.052	0.026	21.221	0.024	0.024	0.000	0.000	0.000	0.000
125	A	125	MET	0	0.029	0.005	19.009	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.000	0.019	22.649	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.019	-0.008	21.550	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.793	-0.891	21.075	0.141	0.141	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.036	-0.021	23.982	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.023	0.018	26.075	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.001	0.019	27.262	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.942	0.958	22.978	-0.095	-0.095	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.029	-0.012	26.355	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.841	-0.945	28.943	0.106	0.106	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.034	0.000	22.656	0.009	0.009	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.976	0.976	22.461	-0.147	-0.147	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.920	0.989	24.918	-0.123	-0.123	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.045	0.010	25.760	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.014	0.013	20.121	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.778	-0.851	23.669	0.225	0.225	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.024	0.001	25.924	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.011	0.010	22.901	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.039	-0.018	21.691	0.013	0.013	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.048	-0.025	24.069	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.019	-0.007	27.027	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.010	0.009	24.613	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.017	-0.011	21.872	0.015	0.015	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.023	-0.017	16.411	0.023	0.023	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.912	0.940	14.311	-0.504	-0.504	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.009	0.016	17.188	-0.052	-0.052	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.043	-0.006	16.394	0.042	0.042	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.021	-0.012	16.232	-0.036	-0.036	0.000	0.000	0.000	0.000
153	A	153	HIS	1	0.790	0.867	16.665	-0.041	-0.041	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.014	-0.021	17.819	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.080	-0.061	19.252	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.019	-0.006	22.619	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.023	0.002	25.553	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.000	0.013	23.744	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.828	-0.910	22.695	0.014	0.014	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.032	0.019	19.571	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.048	0.024	13.555	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.026	-0.009	13.479	0.011	0.011	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.928	-0.970	15.732	-0.065	-0.065	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.043	-0.015	17.154	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.006	-0.001	12.955	0.041	0.041	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.933	0.951	15.103	0.012	0.012	0.000	0.000	0.000	0.000
167	A	167	HIS	0	0.015	0.016	17.625	0.021	0.021	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.039	0.009	13.291	0.026	0.026	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.925	0.977	12.890	-0.111	-0.111	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.009	0.016	14.817	0.034	0.034	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.046	-0.027	17.380	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.004	0.014	12.013	0.018	0.018	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.951	-0.986	15.333	0.257	0.257	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.107	-0.094	16.992	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.022	0.012	16.640	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.033	-0.010	17.050	0.023	0.023	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.041	-0.031	13.323	0.074	0.074	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.786	0.897	15.914	-0.275	-0.275	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.008	0.008	17.457	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.868	-0.923	10.606	1.165	1.165	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.029	0.017	13.283	-0.084	-0.084	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.094	-0.041	12.192	0.149	0.149	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.033	0.030	10.557	-0.086	-0.086	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.068	0.014	13.412	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.020	0.012	15.989	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.015	-0.008	17.596	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.031	0.005	11.548	-0.044	-0.044	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.003	-0.011	13.409	0.015	0.015	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.006	-0.013	10.950	-0.046	-0.046	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.954	-0.977	10.820	-0.457	-0.457	0.000	0.000	0.000	0.000
191	A	191	ASN	0	0.003	0.002	10.748	-0.068	-0.068	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.031	0.025	5.385	0.018	0.018	0.000	0.000	0.000	0.000
193	A	193	GLN	0	0.005	0.005	3.962	-0.731	-0.528	0.000	-0.025	-0.179	0.000
194	A	194	TYR	0	0.029	0.021	4.997	-0.190	-0.135	-0.001	-0.001	-0.053	0.000
195	A	195	ILE	0	0.040	-0.003	7.590	0.119	0.119	0.000	0.000	0.000	0.000
196	A	196	CYS	0	-0.052	-0.002	4.821	0.188	0.188	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.017	0.002	4.340	-0.003	0.122	-0.001	-0.009	-0.115	0.000
198	A	198	GLU	-1	-0.920	-0.954	5.749	-0.072	-0.072	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.119	-0.085	8.825	0.103	0.103	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.022	0.016	8.284	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.021	-0.001	8.763	0.221	0.221	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.937	0.955	5.852	-1.621	-1.468	-0.001	-0.008	-0.144	0.000
203	A	203	GLN	0	0.006	0.002	6.624	0.087	0.087	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.018	0.012	9.055	-0.177	-0.177	0.000	0.000	0.000	0.000
205	A	205	HIS	1	0.835	0.899	10.728	-0.212	-0.212	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.016	-0.010	14.153	-0.053	-0.053	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.029	0.030	16.077	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.952	0.971	17.129	0.067	0.067	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.029	0.022	10.614	-0.070	-0.070	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.002	0.000	11.238	-0.108	-0.108	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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