FMO DATABASE

FMODB ID: 4J67N

Calculation Name: 2AFR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AFR

Chain ID: A

ChEMBL ID:

UniProt ID: Q8EXP7

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	216
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2535890.372814
FMO2-HF: Nuclear repulsion	2452743.936137
FMO2-HF: Total energy	-83146.436678
FMO2-MP2: Total energy	-83390.734899

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:6:GLN)

Summations of interaction energy for fragment #1(A:6:GLN)

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.
-1.19	0.517	-0.026	-0.948	-0.732	0.002

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.017

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	8	THR	0	0.040	0.029	3.817	0.649	2.356	-0.026	-0.948	-0.732	0.002
4	A	9	ASN	0	0.055	0.019	6.951	0.074	0.074	0.000	0.000	0.000	0.000
5	A	10	LEU	0	0.034	0.027	9.343	0.042	0.042	0.000	0.000	0.000	0.000
6	A	11	GLY	0	0.041	0.017	8.488	0.030	0.030	0.000	0.000	0.000	0.000
7	A	12	ARG	1	0.970	0.965	5.731	-0.150	-0.150	0.000	0.000	0.000	0.000
8	A	13	ASN	0	-0.001	0.005	9.023	0.106	0.106	0.000	0.000	0.000	0.000
9	A	14	ILE	0	0.019	0.019	12.307	0.038	0.038	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.865	-0.933	8.944	1.141	1.141	0.000	0.000	0.000	0.000
11	A	16	ASN	0	-0.027	-0.028	10.562	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.957	0.997	13.550	-0.115	-0.115	0.000	0.000	0.000	0.000
13	A	18	SER	0	0.011	-0.014	14.790	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	19	PHE	0	-0.031	-0.021	10.972	0.012	0.012	0.000	0.000	0.000	0.000
15	A	20	SER	0	-0.030	-0.016	16.405	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	21	ILE	0	-0.017	-0.006	19.164	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	22	ILE	0	-0.001	0.006	17.239	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	23	ASP	-1	-0.829	-0.900	19.329	0.399	0.399	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-1.025	-1.012	22.048	0.123	0.123	0.000	0.000	0.000	0.000
20	A	25	GLU	-1	-0.902	-0.945	24.179	0.124	0.124	0.000	0.000	0.000	0.000
21	A	26	ALA	0	-0.049	-0.028	23.700	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	27	GLY	0	0.017	0.025	25.714	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	28	PRO	0	-0.030	-0.017	27.368	0.019	0.019	0.000	0.000	0.000	0.000
24	A	29	HIS	0	0.031	0.008	23.839	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	30	SER	0	0.006	0.001	28.548	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	31	PHE	0	-0.044	-0.004	23.415	0.009	0.009	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.062	0.032	23.759	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	33	GLN	0	0.047	0.003	18.239	0.083	0.083	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.778	-0.875	17.130	0.728	0.728	0.000	0.000	0.000	0.000
30	A	35	GLU	-1	-0.833	-0.934	17.995	0.529	0.529	0.000	0.000	0.000	0.000
31	A	36	TRP	0	-0.046	-0.046	19.904	0.016	0.016	0.000	0.000	0.000	0.000
32	A	37	GLU	-1	-0.853	-0.907	14.242	0.978	0.978	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.024	-0.014	15.571	0.080	0.080	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.019	-0.010	17.154	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	40	ARG	1	0.821	0.906	15.177	-0.632	-0.632	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.913	0.966	9.244	-1.325	-1.325	0.000	0.000	0.000	0.000
37	A	42	ILE	0	-0.014	-0.007	15.400	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	43	ILE	0	-0.030	-0.002	18.227	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	44	HIS	0	0.026	0.014	11.939	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	45	ALA	0	-0.060	-0.022	15.222	-0.048	-0.048	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.078	-0.058	16.544	-0.053	-0.053	0.000	0.000	0.000	0.000
42	A	47	ALA	0	-0.002	0.015	19.816	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	48	ASP	-1	-0.785	-0.878	21.505	0.145	0.145	0.000	0.000	0.000	0.000
44	A	49	PHE	0	0.076	0.016	23.201	0.032	0.032	0.000	0.000	0.000	0.000
45	A	50	ASP	-1	-0.814	-0.877	25.244	0.169	0.169	0.000	0.000	0.000	0.000
46	A	51	TYR	0	0.008	-0.010	23.115	0.008	0.008	0.000	0.000	0.000	0.000
47	A	52	LYS	1	0.827	0.930	24.858	-0.175	-0.175	0.000	0.000	0.000	0.000
48	A	53	ASN	0	-0.012	-0.010	25.656	0.008	0.008	0.000	0.000	0.000	0.000
49	A	54	ILE	0	-0.062	-0.027	26.893	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	55	THR	0	-0.041	-0.034	22.365	0.002	0.002	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.875	0.940	25.804	-0.214	-0.214	0.000	0.000	0.000	0.000
52	A	57	ILE	0	0.009	-0.003	20.872	0.010	0.010	0.000	0.000	0.000	0.000
53	A	58	HIS	0	0.019	0.032	25.034	0.011	0.011	0.000	0.000	0.000	0.000
54	A	59	PRO	0	0.059	0.027	25.023	0.033	0.033	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.041	0.023	24.943	0.008	0.008	0.000	0.000	0.000	0.000
56	A	61	ALA	0	-0.021	-0.006	22.388	0.026	0.026	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.037	0.011	17.316	0.050	0.050	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.820	-0.892	18.892	0.527	0.527	0.000	0.000	0.000	0.000
59	A	64	SER	0	-0.035	-0.035	20.609	0.008	0.008	0.000	0.000	0.000	0.000
60	A	65	GLY	0	0.017	0.012	18.688	0.003	0.003	0.000	0.000	0.000	0.000
61	A	66	ILE	0	-0.048	-0.006	14.463	0.068	0.068	0.000	0.000	0.000	0.000
62	A	67	GLN	0	-0.011	-0.009	16.979	0.015	0.015	0.000	0.000	0.000	0.000
63	A	68	ALA	0	0.041	0.009	19.710	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	69	LEU	0	0.018	-0.012	13.468	0.004	0.004	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.862	0.936	13.084	-0.976	-0.976	0.000	0.000	0.000	0.000
66	A	71	LYS	1	0.896	0.956	16.788	-0.370	-0.370	0.000	0.000	0.000	0.000
67	A	72	GLY	0	0.049	0.022	17.516	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	73	CYS	0	-0.095	-0.025	18.520	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	74	PRO	0	-0.008	-0.005	19.393	0.035	0.035	0.000	0.000	0.000	0.000
70	A	75	ILE	0	0.001	-0.017	15.795	0.025	0.025	0.000	0.000	0.000	0.000
71	A	76	VAL	0	0.019	0.009	20.110	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	77	CYS	0	-0.017	0.010	19.780	0.035	0.035	0.000	0.000	0.000	0.000
73	A	78	ASP	-1	-0.715	-0.853	22.470	0.171	0.171	0.000	0.000	0.000	0.000
74	A	79	VAL	0	-0.020	-0.026	22.253	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	80	GLN	0	0.112	0.040	18.900	0.042	0.042	0.000	0.000	0.000	0.000
76	A	81	MET	0	-0.010	0.008	18.286	0.012	0.012	0.000	0.000	0.000	0.000
77	A	82	ILE	0	0.021	0.017	16.990	0.005	0.005	0.000	0.000	0.000	0.000
78	A	83	LEU	0	0.068	0.032	15.837	0.061	0.061	0.000	0.000	0.000	0.000
79	A	84	SER	0	-0.082	-0.040	14.492	0.019	0.019	0.000	0.000	0.000	0.000
80	A	85	GLY	0	0.015	0.021	12.399	-0.092	-0.092	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.086	-0.050	11.000	0.164	0.164	0.000	0.000	0.000	0.000
82	A	87	ASN	0	0.015	0.005	6.245	0.227	0.227	0.000	0.000	0.000	0.000
83	A	88	PRO	0	0.068	0.016	8.976	0.357	0.357	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.898	-0.948	6.275	-0.059	-0.059	0.000	0.000	0.000	0.000
85	A	90	ARG	1	0.870	0.927	5.607	-2.794	-2.794	0.000	0.000	0.000	0.000
86	A	91	LEU	0	0.019	0.010	7.940	-0.078	-0.078	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.978	0.995	11.197	-0.168	-0.168	0.000	0.000	0.000	0.000
88	A	93	VAL	0	-0.065	-0.028	8.339	-0.096	-0.096	0.000	0.000	0.000	0.000
89	A	94	TYR	0	-0.004	-0.025	11.748	0.055	0.055	0.000	0.000	0.000	0.000
90	A	95	GLY	0	0.006	0.018	14.512	-0.096	-0.096	0.000	0.000	0.000	0.000
91	A	96	CYS	0	-0.066	0.002	15.277	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	97	LYS	1	0.925	0.979	16.674	-0.217	-0.217	0.000	0.000	0.000	0.000
93	A	98	THR	0	0.026	0.022	16.027	0.019	0.019	0.000	0.000	0.000	0.000
94	A	99	TYR	0	-0.003	-0.012	19.128	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	100	CYS	0	-0.041	-0.023	22.293	0.014	0.014	0.000	0.000	0.000	0.000
96	A	101	PHE	0	0.047	0.031	24.151	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	102	ILE	0	-0.042	-0.009	25.743	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	103	SER	0	-0.053	-0.047	26.768	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	104	ASP	-1	-0.773	-0.855	28.636	0.064	0.064	0.000	0.000	0.000	0.000
100	A	105	GLU	-1	-0.880	-0.951	30.998	0.019	0.019	0.000	0.000	0.000	0.000
101	A	106	ASP	-1	-0.833	-0.903	33.816	0.064	0.064	0.000	0.000	0.000	0.000
102	A	107	VAL	0	-0.013	-0.002	31.477	0.002	0.002	0.000	0.000	0.000	0.000
103	A	108	ILE	0	-0.015	-0.011	31.999	0.002	0.002	0.000	0.000	0.000	0.000
104	A	109	GLU	-1	-0.791	-0.886	35.593	0.027	0.027	0.000	0.000	0.000	0.000
105	A	110	ASN	0	0.017	0.019	37.231	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.001	0.008	36.359	0.001	0.001	0.000	0.000	0.000	0.000
107	A	112	LYS	1	0.773	0.866	38.491	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.871	0.923	40.996	-0.044	-0.044	0.000	0.000	0.000	0.000
109	A	114	LYS	1	0.804	0.886	39.218	-0.077	-0.077	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.057	-0.005	42.840	0.001	0.001	0.000	0.000	0.000	0.000
111	A	116	SER	0	-0.001	-0.009	38.987	0.003	0.003	0.000	0.000	0.000	0.000
112	A	117	THR	0	0.022	-0.005	34.690	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	118	ARG	1	1.027	1.004	31.671	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	119	ALA	0	0.003	-0.006	30.546	0.006	0.006	0.000	0.000	0.000	0.000
115	A	120	ILE	0	-0.011	0.003	31.515	0.011	0.011	0.000	0.000	0.000	0.000
116	A	121	GLU	-1	-0.760	-0.850	34.277	0.084	0.084	0.000	0.000	0.000	0.000
117	A	122	SER	0	-0.036	-0.006	28.118	0.003	0.003	0.000	0.000	0.000	0.000
118	A	123	ILE	0	-0.020	-0.013	28.242	0.008	0.008	0.000	0.000	0.000	0.000
119	A	124	GLN	0	0.003	-0.021	31.035	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	125	LYS	1	0.795	0.879	31.013	-0.076	-0.076	0.000	0.000	0.000	0.000
121	A	126	ALA	0	0.027	0.019	28.070	0.000	0.000	0.000	0.000	0.000	0.000
122	A	127	ASN	0	0.012	0.002	29.828	0.014	0.014	0.000	0.000	0.000	0.000
123	A	128	SER	0	-0.073	-0.025	32.584	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	129	PHE	0	-0.015	-0.019	29.493	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	130	ASN	0	-0.049	-0.029	30.740	0.007	0.007	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.035	-0.016	25.508	0.015	0.015	0.000	0.000	0.000	0.000
127	A	132	LEU	0	0.015	0.001	26.361	0.023	0.023	0.000	0.000	0.000	0.000
128	A	133	ASN	0	0.016	0.012	27.712	0.018	0.018	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.851	-0.920	25.651	0.274	0.274	0.000	0.000	0.000	0.000
130	A	135	SER	0	-0.083	-0.024	23.092	0.033	0.033	0.000	0.000	0.000	0.000
131	A	136	ILE	0	0.021	0.005	17.848	0.011	0.011	0.000	0.000	0.000	0.000
132	A	137	ILE	0	-0.009	-0.011	21.749	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	138	VAL	0	-0.003	-0.006	18.894	0.017	0.017	0.000	0.000	0.000	0.000
134	A	139	ILE	0	-0.010	-0.007	22.124	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	140	GLY	0	0.039	0.004	22.556	0.010	0.010	0.000	0.000	0.000	0.000
136	A	141	ASN	0	-0.121	-0.066	23.538	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	142	ALA	0	0.094	0.031	26.333	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	143	PRO	0	0.038	0.010	29.644	0.009	0.009	0.000	0.000	0.000	0.000
139	A	144	THR	0	0.039	0.010	32.074	0.002	0.002	0.000	0.000	0.000	0.000
140	A	145	ALA	0	-0.011	0.009	29.428	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.012	0.003	28.384	0.008	0.008	0.000	0.000	0.000	0.000
142	A	147	LEU	0	-0.002	-0.007	31.029	0.001	0.001	0.000	0.000	0.000	0.000
143	A	148	GLU	-1	-0.840	-0.897	33.510	0.111	0.111	0.000	0.000	0.000	0.000
144	A	149	ILE	0	0.010	0.003	29.022	0.000	0.000	0.000	0.000	0.000	0.000
145	A	150	GLU	-1	-0.830	-0.903	32.372	0.133	0.133	0.000	0.000	0.000	0.000
146	A	151	LYS	1	0.869	0.945	34.635	-0.113	-0.113	0.000	0.000	0.000	0.000
147	A	152	LEU	0	-0.048	-0.023	33.096	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	153	ILE	0	-0.044	-0.019	31.051	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	154	ARG	1	0.826	0.898	35.270	-0.121	-0.121	0.000	0.000	0.000	0.000
150	A	155	GLN	0	-0.071	-0.043	38.787	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	156	GLU	-1	-0.806	-0.925	37.149	0.107	0.107	0.000	0.000	0.000	0.000
152	A	157	GLY	0	-0.011	0.025	37.028	0.000	0.000	0.000	0.000	0.000	0.000
153	A	158	ILE	0	-0.081	-0.028	30.929	0.008	0.008	0.000	0.000	0.000	0.000
154	A	159	LYS	1	0.895	0.911	28.813	-0.243	-0.243	0.000	0.000	0.000	0.000
155	A	160	PRO	0	-0.019	0.021	26.162	0.008	0.008	0.000	0.000	0.000	0.000
156	A	161	ALA	0	0.001	-0.005	22.988	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	162	LEU	0	-0.060	-0.031	19.727	0.015	0.015	0.000	0.000	0.000	0.000
158	A	163	ILE	0	-0.001	0.011	23.719	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	164	VAL	0	-0.002	-0.004	19.514	0.009	0.009	0.000	0.000	0.000	0.000
160	A	165	GLY	0	0.047	0.007	22.906	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	166	VAL	0	-0.016	-0.014	21.762	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	167	PRO	0	-0.012	0.017	25.092	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	168	VAL	0	0.002	0.011	26.327	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	169	GLY	0	-0.018	-0.023	28.599	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	170	PHE	0	-0.023	-0.046	32.169	0.005	0.005	0.000	0.000	0.000	0.000
166	A	171	VAL	0	-0.002	0.015	35.673	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	172	SER	0	0.071	0.030	35.991	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	173	ALA	0	-0.027	0.010	31.334	0.007	0.007	0.000	0.000	0.000	0.000
169	A	174	LYS	1	0.852	0.916	32.951	-0.105	-0.105	0.000	0.000	0.000	0.000
170	A	175	GLU	-1	-0.798	-0.902	34.539	0.119	0.119	0.000	0.000	0.000	0.000
171	A	176	SER	0	-0.023	-0.032	32.449	0.008	0.008	0.000	0.000	0.000	0.000
172	A	177	LYS	1	0.845	0.934	28.502	-0.185	-0.185	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.862	-0.925	32.191	0.134	0.134	0.000	0.000	0.000	0.000
174	A	179	SER	0	-0.082	-0.049	34.696	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	180	ILE	0	0.039	0.019	29.851	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	181	LEU	0	0.013	0.002	31.217	0.001	0.001	0.000	0.000	0.000	0.000
177	A	182	LYS	1	0.944	0.977	34.367	-0.127	-0.127	0.000	0.000	0.000	0.000
178	A	183	LEU	0	0.013	0.020	34.207	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.795	-0.872	32.485	0.218	0.218	0.000	0.000	0.000	0.000
180	A	185	TYR	0	-0.060	-0.024	35.684	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	186	TYR	0	-0.057	-0.044	38.639	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	187	ASN	0	-0.075	-0.029	37.922	0.000	0.000	0.000	0.000	0.000	0.000
183	A	188	VAL	0	-0.005	0.005	38.409	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	189	THR	0	-0.004	-0.016	33.859	0.004	0.004	0.000	0.000	0.000	0.000
185	A	190	SER	0	0.001	0.008	31.666	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	191	ILE	0	-0.045	-0.013	28.037	0.015	0.015	0.000	0.000	0.000	0.000
187	A	192	PRO	0	0.031	0.033	24.786	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	193	TYR	0	-0.042	-0.064	25.318	0.008	0.008	0.000	0.000	0.000	0.000
189	A	194	ILE	0	0.024	0.006	19.754	0.017	0.017	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.032	-0.006	23.962	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	196	THR	0	0.029	0.024	23.676	0.014	0.014	0.000	0.000	0.000	0.000
192	A	197	MET	0	-0.036	-0.017	26.770	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	198	GLY	0	0.053	0.030	30.481	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	199	ARG	1	0.956	0.959	31.788	-0.094	-0.094	0.000	0.000	0.000	0.000
195	A	200	LYS	1	0.802	0.863	26.960	-0.156	-0.156	0.000	0.000	0.000	0.000
196	A	201	GLY	0	0.079	0.038	24.696	0.014	0.014	0.000	0.000	0.000	0.000
197	A	202	GLY	0	0.013	0.008	22.958	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	203	SER	0	0.000	-0.021	19.579	0.035	0.035	0.000	0.000	0.000	0.000
199	A	204	THR	0	0.046	0.010	16.421	0.043	0.043	0.000	0.000	0.000	0.000
200	A	205	ILE	0	0.020	0.027	16.909	0.061	0.061	0.000	0.000	0.000	0.000
201	A	206	ALA	0	0.022	0.002	18.127	0.066	0.066	0.000	0.000	0.000	0.000
202	A	207	VAL	0	-0.012	0.001	13.025	0.075	0.075	0.000	0.000	0.000	0.000
203	A	208	ALA	0	-0.001	0.008	13.465	0.176	0.176	0.000	0.000	0.000	0.000
204	A	209	ILE	0	0.002	0.000	14.134	0.146	0.146	0.000	0.000	0.000	0.000
205	A	210	LEU	0	0.005	0.001	13.879	0.098	0.098	0.000	0.000	0.000	0.000
206	A	211	HIS	0	-0.009	-0.012	9.615	0.534	0.534	0.000	0.000	0.000	0.000
207	A	212	ALA	0	-0.007	0.013	10.008	0.419	0.419	0.000	0.000	0.000	0.000
208	A	213	LEU	0	0.018	0.015	12.245	0.096	0.096	0.000	0.000	0.000	0.000
209	A	214	LEU	0	0.004	-0.004	8.759	0.056	0.056	0.000	0.000	0.000	0.000
210	A	215	LEU	0	-0.016	-0.001	6.841	0.367	0.367	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.017	0.005	8.944	-0.107	-0.107	0.000	0.000	0.000	0.000
212	A	217	SER	0	0.024	0.006	11.205	-0.166	-0.166	0.000	0.000	0.000	0.000
213	A	218	SER	0	-0.049	-0.034	6.764	-0.368	-0.368	0.000	0.000	0.000	0.000
214	A	219	LYS	1	0.882	0.945	9.731	-1.101	-1.101	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.664	0.804	11.342	-0.835	-0.835	0.000	0.000	0.000	0.000
216	A	221	GLY	0	-0.026	-0.002	12.031	-0.147	-0.147	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)