FMO DATABASE

FMODB ID: 1N6QZ

Calculation Name: 3IBT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IBT

Chain ID: A

ChEMBL ID:

UniProt ID: O33472

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:

Apendix: None

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	263
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3884069.029737
FMO2-HF: Nuclear repulsion	3776809.827053
FMO2-HF: Total energy	-107259.202684
FMO2-MP2: Total energy	-107569.926482

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.
-25.404	-28.067	29.419	-13.748	-13.01	-0.007

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 : 0.025

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	SER	0	-0.001	-0.018	3.434	-2.287	-0.129	0.040	-1.195	-1.003	0.003
4	A	4	LEU	0	-0.003	0.022	5.664	0.601	0.601	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.051	-0.039	9.116	0.077	0.077	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.007	0.003	11.288	0.039	0.039	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.061	-0.040	13.918	0.031	0.031	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.025	0.024	17.175	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.072	-0.040	13.202	0.020	0.020	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.002	-0.007	6.704	-0.128	-0.128	0.000	0.000	0.000	0.000
11	A	11	MET	0	0.017	0.042	7.487	0.267	0.267	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.054	-0.055	2.017	-1.543	-1.312	1.967	-0.953	-1.246	-0.001
13	A	13	TYR	0	-0.032	-0.025	2.704	0.613	2.013	0.270	-0.578	-1.092	-0.001
14	A	14	SER	0	0.010	0.008	1.904	-10.155	-11.621	11.298	-5.122	-4.710	-0.051
15	A	15	GLU	-1	-0.734	-0.830	3.952	-1.446	-1.179	0.012	-0.083	-0.197	0.000
16	A	16	SER	0	-0.081	-0.052	6.724	0.330	0.330	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.079	0.040	9.291	0.012	0.012	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.916	-0.944	12.422	-0.121	-0.121	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.022	-0.029	12.827	0.036	0.036	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.036	-0.009	14.440	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.022	0.003	16.761	0.013	0.013	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.003	-0.015	17.676	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.015	0.001	13.931	0.038	0.038	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.042	-0.014	14.635	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.026	0.008	11.085	0.102	0.102	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.011	-0.012	10.869	-0.039	-0.039	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.003	-0.003	10.879	0.178	0.178	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.019	-0.010	11.726	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.052	0.040	13.563	-0.128	-0.128	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.040	0.006	14.799	0.107	0.107	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.058	-0.013	15.115	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.020	-0.025	13.121	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.734	-0.848	6.896	3.823	3.823	0.000	0.000	0.000	0.000
34	A	34	HIS	1	0.850	0.875	2.146	-18.830	-24.248	15.833	-5.814	-4.601	0.043
35	A	35	ARG	1	0.758	0.845	5.503	-2.400	-2.400	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.034	-0.007	6.856	-0.405	-0.405	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.024	-0.001	8.707	-0.319	-0.319	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.840	0.925	6.658	-0.893	-0.893	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.044	-0.037	7.669	-0.101	-0.101	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.045	-0.019	10.736	-0.116	-0.116	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.061	0.021	8.451	-0.112	-0.112	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.015	0.001	8.926	-0.154	-0.154	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.051	-0.013	11.388	-0.123	-0.123	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.017	-0.004	13.777	-0.077	-0.077	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.039	0.018	11.712	-0.065	-0.065	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.776	0.867	13.846	-0.291	-0.291	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.809	-0.865	17.137	0.194	0.194	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.004	-0.006	16.078	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	49	HIS	0	0.012	0.020	11.065	0.092	0.092	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.002	-0.001	10.776	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.010	-0.001	8.040	0.093	0.093	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.050	-0.015	6.723	-0.080	-0.080	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.031	-0.009	5.640	0.845	0.845	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.783	-0.819	4.870	4.657	4.822	-0.001	-0.003	-0.161	0.000
55	A	55	TRP	0	0.007	-0.022	7.868	-0.453	-0.453	0.000	0.000	0.000	0.000
56	A	56	ARG	0	0.065	0.021	10.379	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.057	0.036	11.436	0.066	0.066	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.079	-0.048	10.265	0.042	0.042	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.771	-0.869	6.262	0.551	0.551	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.008	-0.016	4.824	0.022	0.022	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.852	0.919	6.580	0.043	0.043	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.019	0.020	9.430	-0.069	-0.069	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.060	-0.050	9.926	-0.120	-0.120	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.886	-0.939	12.488	0.139	0.139	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.050	-0.041	16.048	-0.061	-0.061	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.006	0.010	18.265	0.024	0.024	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.877	-0.936	19.675	0.092	0.092	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.030	-0.003	15.870	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.839	-0.910	21.394	0.092	0.092	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.054	-0.038	20.347	0.017	0.017	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.010	-0.020	20.561	0.008	0.008	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.013	0.004	17.913	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.009	0.010	14.733	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.032	0.015	16.357	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.001	-0.004	18.410	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.778	-0.876	13.818	-0.077	-0.077	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.004	-0.001	13.512	-0.066	-0.066	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.013	-0.009	14.905	-0.039	-0.039	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.013	0.000	16.320	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.011	-0.009	7.780	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.036	-0.030	13.711	-0.049	-0.049	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.963	-0.958	15.872	-0.216	-0.216	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.013	0.007	14.427	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.794	0.890	9.584	0.688	0.688	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.034	-0.006	15.001	0.027	0.027	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.042	-0.024	13.550	0.034	0.034	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.956	0.962	18.250	0.136	0.136	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.912	-0.953	20.792	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.037	-0.017	16.975	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	GLN	0	0.005	0.001	18.080	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.028	-0.008	16.350	0.031	0.031	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.013	0.011	16.224	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.006	-0.005	15.681	0.058	0.058	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.012	-0.007	15.753	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.009	-0.028	17.957	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	HIS	0	0.037	0.005	21.022	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.057	0.035	17.376	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	98	CYS	0	-0.122	-0.002	18.285	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	99	TRP	0	0.016	0.020	21.041	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.002	0.015	17.175	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.014	-0.004	19.020	-0.065	-0.065	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.029	0.003	20.165	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.781	-0.859	22.496	0.077	0.077	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.002	-0.003	18.501	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	105	CYS	0	-0.107	-0.054	21.913	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.844	-0.878	24.428	0.075	0.075	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.060	-0.043	23.227	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.060	-0.023	21.422	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.040	0.022	25.412	0.012	0.012	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.077	0.024	27.605	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.033	-0.024	28.192	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.838	0.931	20.933	0.021	0.021	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.028	0.012	21.117	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.012	0.009	24.612	0.014	0.014	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.809	0.896	24.760	-0.142	-0.142	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.003	-0.010	21.367	0.016	0.016	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.039	-0.010	20.519	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.010	-0.017	20.465	0.033	0.033	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.029	-0.004	17.522	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.692	-0.849	20.795	0.367	0.367	0.000	0.000	0.000	0.000
121	A	121	TRP	0	0.047	0.024	22.902	0.017	0.017	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.017	-0.004	24.601	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.039	0.016	27.852	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	124	GLN	0	0.043	0.015	30.148	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.002	0.021	31.969	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.033	0.006	30.940	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.020	-0.013	34.543	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.071	0.043	34.165	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.017	0.002	26.764	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	TRP	0	0.013	-0.005	30.808	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.089	-0.047	32.637	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	132	GLN	0	0.049	0.025	28.874	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.012	0.001	26.320	0.013	0.013	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.008	0.012	28.961	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.876	-0.938	31.009	0.166	0.166	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.013	-0.020	26.836	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.031	-0.056	26.188	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.013	0.010	28.230	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.016	-0.008	28.730	0.011	0.011	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.105	-0.049	29.630	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.888	-0.936	30.461	0.136	0.136	0.000	0.000	0.000	0.000
142	A	142	TYR	0	0.023	0.042	23.580	0.019	0.019	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.037	-0.021	24.934	0.021	0.021	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.019	0.015	26.642	0.014	0.014	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.053	0.025	28.475	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.797	0.900	19.313	-0.398	-0.398	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.058	-0.037	24.231	0.035	0.035	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.011	-0.004	25.794	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.013	0.001	23.978	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.030	-0.032	19.255	0.029	0.029	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.857	-0.921	23.351	0.257	0.257	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.917	-0.952	26.493	0.247	0.247	0.000	0.000	0.000	0.000
153	A	153	TRP	0	-0.071	-0.053	20.417	0.033	0.033	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.048	0.040	22.507	0.023	0.023	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.747	-0.833	23.499	0.212	0.212	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.096	-0.069	26.436	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.086	-0.057	22.181	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.888	-0.947	23.734	0.266	0.266	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.010	-0.007	17.553	0.041	0.041	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.065	0.024	17.351	0.024	0.024	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.795	-0.865	13.010	0.625	0.625	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.003	-0.007	14.337	0.083	0.083	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.007	-0.009	16.841	0.019	0.019	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.049	-0.018	11.221	-0.072	-0.072	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.004	-0.004	11.487	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.003	-0.006	14.337	0.035	0.035	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.893	0.947	16.398	-0.410	-0.410	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.036	-0.025	12.745	-0.072	-0.072	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.800	-0.880	9.922	1.308	1.308	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.016	0.007	12.551	-0.040	-0.040	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.039	-0.017	15.815	-0.051	-0.051	0.000	0.000	0.000	0.000
172	A	172	TRP	0	-0.048	-0.011	9.504	-0.027	-0.027	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.009	0.012	11.011	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.044	0.025	15.894	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.021	-0.002	18.502	0.012	0.012	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.889	-0.949	20.918	0.139	0.139	0.000	0.000	0.000	0.000
177	A	177	MET	0	-0.033	0.006	14.440	-0.031	-0.031	0.000	0.000	0.000	0.000
178	A	178	TRP	0	0.032	0.002	18.919	0.028	0.028	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.019	-0.011	20.966	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.856	0.952	18.027	-0.178	-0.178	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.029	0.008	19.434	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	CYS	0	-0.068	-0.020	21.215	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.797	0.879	24.265	-0.138	-0.138	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.806	-0.896	21.640	0.134	0.134	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.017	0.001	21.657	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.796	-0.876	25.011	0.128	0.128	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.007	-0.005	27.337	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.032	-0.014	24.743	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.007	-0.044	26.706	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.763	0.859	30.601	-0.130	-0.130	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.067	-0.027	30.589	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	192	TRP	0	0.013	-0.007	28.829	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.004	0.026	32.924	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.074	-0.090	31.600	0.012	0.012	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.015	0.009	27.499	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.003	0.008	29.411	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.845	-0.878	32.415	0.110	0.110	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.742	0.860	26.920	-0.118	-0.118	0.000	0.000	0.000	0.000
199	A	199	MET	0	0.007	0.022	28.085	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.779	-0.909	30.631	0.088	0.088	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.055	-0.037	33.249	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.026	0.013	28.237	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.004	0.004	31.857	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	GLN	0	-0.058	-0.039	32.153	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.774	0.878	30.932	-0.089	-0.089	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.011	0.024	26.529	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.857	-0.922	28.780	0.119	0.119	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.019	-0.024	25.639	0.016	0.016	0.000	0.000	0.000	0.000
209	A	209	CYS	0	-0.036	0.008	24.824	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	210	HIS	0	-0.018	-0.012	24.623	0.042	0.042	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.004	0.000	20.922	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.028	-0.020	22.832	0.024	0.024	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.007	-0.022	24.076	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.061	-0.032	25.003	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	215	PRO	0	0.037	0.005	26.843	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.035	-0.018	27.793	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.048	-0.032	30.995	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.068	0.023	33.844	0.012	0.012	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.820	-0.894	36.273	0.133	0.133	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.024	0.016	28.225	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.820	0.916	30.365	-0.185	-0.185	0.000	0.000	0.000	0.000
222	A	222	GLN	0	-0.073	-0.050	33.957	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.033	0.017	35.064	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	GLN	0	0.023	0.012	29.930	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.026	-0.011	34.298	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.885	-0.931	36.565	0.100	0.100	0.000	0.000	0.000	0.000
227	A	227	PHE	0	-0.014	-0.001	33.745	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.018	-0.007	34.538	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.061	-0.028	36.350	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.026	-0.003	39.624	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	HIS	1	0.751	0.876	35.900	-0.106	-0.106	0.000	0.000	0.000	0.000
232	A	232	SER	0	0.045	0.013	35.478	0.006	0.006	0.000	0.000	0.000	0.000
233	A	233	TRP	0	0.041	0.039	30.309	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	PHE	0	-0.027	-0.012	28.981	0.013	0.013	0.000	0.000	0.000	0.000
235	A	235	HIS	0	-0.057	-0.045	29.229	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.022	-0.003	28.632	0.020	0.020	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.929	0.942	25.909	-0.212	-0.212	0.000	0.000	0.000	0.000
238	A	238	HIS	0	0.041	0.042	26.375	0.025	0.025	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.002	0.000	22.739	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.035	-0.001	25.968	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	GLY	0	-0.011	0.003	24.460	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.780	0.867	24.572	-0.251	-0.251	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.014	0.004	20.059	0.005	0.005	0.000	0.000	0.000	0.000
244	A	244	HIS	1	0.808	0.909	20.783	-0.393	-0.393	0.000	0.000	0.000	0.000
245	A	245	PHE	0	0.024	0.002	16.423	0.036	0.036	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.078	0.043	17.681	0.027	0.027	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.034	-0.025	13.461	-0.053	-0.053	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.036	-0.016	11.260	0.049	0.049	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.788	-0.909	15.126	0.293	0.293	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.037	-0.018	18.626	-0.053	-0.053	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.036	0.024	14.898	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.025	0.001	16.906	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.009	0.008	19.366	-0.017	-0.017	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.020	0.012	17.493	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.014	-0.001	16.797	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.048	-0.028	18.360	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.010	0.003	22.061	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	258	ILE	0	0.012	-0.004	17.031	-0.016	-0.016	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.788	0.882	18.593	-0.324	-0.324	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.904	-0.948	22.014	0.171	0.171	0.000	0.000	0.000	0.000
261	A	261	PHE	0	-0.024	-0.004	24.425	-0.018	-0.018	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.034	0.025	19.752	-0.017	-0.017	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.032	-0.003	24.331	-0.014	-0.014	0.000	0.000	0.000	0.000

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