FMO DATABASE

FMODB ID: QNVJY

Calculation Name: 2IA2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IA2

Chain ID: A

ChEMBL ID:

UniProt ID: Q0SH23

Base Structure: X-ray

Registration Date: 2023-09-27

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	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	250
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2779003.381486
FMO2-HF: Nuclear repulsion	2684273.12051
FMO2-HF: Total energy	-94730.260976
FMO2-MP2: Total energy	-95009.511425

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:16:TYR)

Summations of interaction energy for fragment #1(A:16:TYR)

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.
-8.339	-3.595	2.735	-1.986	-5.494	0.02

Interaction energy analysis for fragmet #1(A:16:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.011

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	18	GLN	0	0.045	0.008	2.400	-2.021	1.577	1.366	-1.778	-3.187	0.011
4	A	19	SER	0	-0.028	-0.029	3.360	0.654	0.326	0.035	0.665	-0.372	0.001
5	A	20	LEU	0	0.055	0.046	6.438	-0.202	-0.202	0.000	0.000	0.000	0.000
6	A	21	ALA	0	0.034	0.025	2.833	-2.106	-0.855	1.335	-0.859	-1.727	0.008
7	A	22	ARG	1	0.952	0.968	4.705	-2.876	-2.653	-0.001	-0.014	-0.208	0.000
8	A	23	GLY	0	0.023	0.011	7.093	-0.449	-0.449	0.000	0.000	0.000	0.000
9	A	24	LEU	0	0.026	0.004	7.341	-0.242	-0.242	0.000	0.000	0.000	0.000
10	A	25	ALA	0	-0.003	0.005	7.206	-0.246	-0.246	0.000	0.000	0.000	0.000
11	A	26	VAL	0	0.009	-0.007	9.102	-0.146	-0.146	0.000	0.000	0.000	0.000
12	A	27	ILE	0	0.012	0.021	12.306	-0.097	-0.097	0.000	0.000	0.000	0.000
13	A	28	ARG	1	0.948	0.956	10.200	0.180	0.180	0.000	0.000	0.000	0.000
14	A	29	CYS	0	-0.051	-0.001	13.177	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	30	PHE	0	-0.024	-0.003	14.775	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	31	ASP	-1	-0.776	-0.896	17.899	0.027	0.027	0.000	0.000	0.000	0.000
17	A	32	HIS	0	-0.010	-0.011	20.228	0.011	0.011	0.000	0.000	0.000	0.000
18	A	33	ARG	1	0.893	0.950	22.489	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	34	ASN	0	-0.076	-0.035	20.167	0.015	0.015	0.000	0.000	0.000	0.000
20	A	35	GLN	0	0.048	0.024	21.251	0.020	0.020	0.000	0.000	0.000	0.000
21	A	36	ARG	1	0.941	0.974	23.282	-0.106	-0.106	0.000	0.000	0.000	0.000
22	A	37	ARG	1	0.864	0.926	17.634	-0.161	-0.161	0.000	0.000	0.000	0.000
23	A	38	THR	0	0.059	0.034	22.139	0.017	0.017	0.000	0.000	0.000	0.000
24	A	39	LEU	0	0.015	0.004	17.961	0.011	0.011	0.000	0.000	0.000	0.000
25	A	40	SER	0	-0.025	-0.022	18.865	0.030	0.030	0.000	0.000	0.000	0.000
26	A	41	ASP	-1	-0.861	-0.904	19.241	0.166	0.166	0.000	0.000	0.000	0.000
27	A	42	VAL	0	0.073	0.040	15.060	0.004	0.004	0.000	0.000	0.000	0.000
28	A	43	ALA	0	-0.080	-0.035	14.813	0.049	0.049	0.000	0.000	0.000	0.000
29	A	44	ARG	1	0.955	0.967	14.544	-0.081	-0.081	0.000	0.000	0.000	0.000
30	A	45	ALA	0	0.003	0.011	15.215	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	46	THR	0	-0.055	-0.032	10.357	0.013	0.013	0.000	0.000	0.000	0.000
32	A	47	ASP	-1	-0.894	-0.928	10.059	0.528	0.528	0.000	0.000	0.000	0.000
33	A	48	LEU	0	-0.075	-0.029	8.359	0.108	0.108	0.000	0.000	0.000	0.000
34	A	49	THR	0	0.036	0.016	12.253	-0.090	-0.090	0.000	0.000	0.000	0.000
35	A	50	ARG	1	0.985	0.955	15.172	-0.171	-0.171	0.000	0.000	0.000	0.000
36	A	51	ALA	0	-0.011	-0.007	16.785	0.017	0.017	0.000	0.000	0.000	0.000
37	A	52	THR	0	0.000	-0.018	11.208	0.031	0.031	0.000	0.000	0.000	0.000
38	A	53	ALA	0	0.090	0.045	13.098	0.060	0.060	0.000	0.000	0.000	0.000
39	A	54	ARG	1	0.971	0.982	14.159	-0.265	-0.265	0.000	0.000	0.000	0.000
40	A	55	ARG	1	0.951	0.986	11.899	-0.551	-0.551	0.000	0.000	0.000	0.000
41	A	56	PHE	0	0.015	0.012	8.697	0.054	0.054	0.000	0.000	0.000	0.000
42	A	57	LEU	0	0.028	0.016	13.680	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	58	LEU	0	-0.024	-0.024	16.891	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	59	THR	0	0.001	0.020	15.153	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	60	LEU	0	-0.007	-0.018	13.753	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	61	VAL	0	-0.014	-0.012	17.767	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	62	GLU	-1	-0.976	-0.968	20.409	0.292	0.292	0.000	0.000	0.000	0.000
48	A	63	LEU	0	-0.048	-0.034	16.736	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	64	GLY	0	0.028	0.027	20.826	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	65	TYR	0	-0.034	-0.003	18.079	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	66	VAL	0	-0.033	-0.019	17.617	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	67	ALA	0	0.020	0.014	20.789	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	68	THR	0	-0.026	-0.048	23.593	0.006	0.006	0.000	0.000	0.000	0.000
54	A	69	ASP	-1	-0.823	-0.906	25.528	0.132	0.132	0.000	0.000	0.000	0.000
55	A	70	GLY	0	-0.001	0.014	27.019	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	71	SER	0	-0.121	-0.059	26.502	0.000	0.000	0.000	0.000	0.000	0.000
57	A	72	ALA	0	-0.022	-0.014	24.557	0.010	0.010	0.000	0.000	0.000	0.000
58	A	73	PHE	0	-0.004	-0.005	20.680	0.010	0.010	0.000	0.000	0.000	0.000
59	A	74	TRP	0	0.015	-0.004	21.660	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	75	LEU	0	0.023	0.025	17.215	0.020	0.020	0.000	0.000	0.000	0.000
61	A	76	THR	0	-0.020	-0.021	21.244	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	77	PRO	0	0.062	0.001	22.260	0.006	0.006	0.000	0.000	0.000	0.000
63	A	78	ARG	1	0.984	1.007	21.399	-0.231	-0.231	0.000	0.000	0.000	0.000
64	A	79	VAL	0	-0.021	-0.016	17.044	0.015	0.015	0.000	0.000	0.000	0.000
65	A	80	LEU	0	-0.006	-0.002	19.144	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	81	GLU	-1	-0.945	-0.970	21.670	0.159	0.159	0.000	0.000	0.000	0.000
67	A	82	LEU	0	-0.092	-0.036	15.043	0.017	0.017	0.000	0.000	0.000	0.000
68	A	83	GLY	0	0.025	0.008	18.060	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	84	TYR	0	0.019	0.011	19.714	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	85	SER	0	-0.017	0.002	21.695	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	86	TYR	0	0.043	0.023	19.349	0.007	0.007	0.000	0.000	0.000	0.000
72	A	87	LEU	0	-0.005	0.001	17.505	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	88	SER	0	-0.059	-0.048	21.847	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	89	SER	0	-0.049	-0.028	24.308	0.000	0.000	0.000	0.000	0.000	0.000
75	A	90	LEU	0	-0.023	0.012	21.045	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	91	SER	0	-0.007	-0.006	25.746	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	92	LEU	0	0.065	0.007	26.804	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	93	PRO	0	-0.017	-0.018	27.140	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	94	GLU	-1	-0.850	-0.910	24.853	-0.051	-0.051	0.000	0.000	0.000	0.000
80	A	95	VAL	0	-0.016	-0.005	22.079	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	96	ALA	0	0.007	-0.007	22.353	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	97	GLN	0	-0.006	0.004	23.977	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	98	PRO	0	0.011	-0.006	19.068	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	99	HIS	0	-0.090	-0.063	17.773	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	100	LEU	0	0.023	0.017	21.486	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	101	GLU	-1	-0.890	-0.950	21.920	-0.139	-0.139	0.000	0.000	0.000	0.000
87	A	102	LYS	1	0.897	0.948	15.788	0.357	0.357	0.000	0.000	0.000	0.000
88	A	103	LEU	0	-0.002	0.012	20.989	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	104	SER	0	0.001	-0.035	23.832	0.005	0.005	0.000	0.000	0.000	0.000
90	A	105	HIS	0	-0.020	0.002	20.581	0.022	0.022	0.000	0.000	0.000	0.000
91	A	106	LYS	1	0.859	0.932	21.469	0.298	0.298	0.000	0.000	0.000	0.000
92	A	107	VAL	0	-0.002	-0.014	23.604	0.003	0.003	0.000	0.000	0.000	0.000
93	A	108	HIS	0	0.010	0.026	25.598	0.024	0.024	0.000	0.000	0.000	0.000
94	A	109	GLU	-1	-0.730	-0.820	28.927	-0.104	-0.104	0.000	0.000	0.000	0.000
95	A	110	SER	0	-0.010	0.018	29.885	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	111	SER	0	0.028	0.016	27.970	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	112	SER	0	-0.007	-0.012	30.304	0.009	0.009	0.000	0.000	0.000	0.000
98	A	113	VAL	0	0.026	0.010	28.192	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	114	SER	0	-0.051	-0.051	31.484	0.009	0.009	0.000	0.000	0.000	0.000
100	A	115	ILE	0	0.050	0.018	34.165	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	116	LEU	0	0.021	0.000	36.437	0.001	0.001	0.000	0.000	0.000	0.000
102	A	117	ASP	-1	-0.864	-0.903	39.977	-0.034	-0.034	0.000	0.000	0.000	0.000
103	A	118	GLY	0	0.047	0.016	42.886	0.002	0.002	0.000	0.000	0.000	0.000
104	A	119	ALA	0	-0.021	-0.010	45.189	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	120	ASP	-1	-0.912	-0.942	44.270	-0.043	-0.043	0.000	0.000	0.000	0.000
106	A	121	ILE	0	-0.003	0.004	38.478	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	122	VAL	0	-0.001	-0.007	38.607	0.003	0.003	0.000	0.000	0.000	0.000
108	A	123	TYR	0	-0.004	-0.018	35.287	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	124	VAL	0	0.000	-0.009	31.894	0.006	0.006	0.000	0.000	0.000	0.000
110	A	125	ALA	0	0.032	0.022	28.860	0.002	0.002	0.000	0.000	0.000	0.000
111	A	126	ARG	1	0.909	0.958	30.471	0.072	0.072	0.000	0.000	0.000	0.000
112	A	127	VAL	0	0.038	0.042	26.145	0.004	0.004	0.000	0.000	0.000	0.000
113	A	128	PRO	0	-0.051	-0.027	29.601	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	129	VAL	0	0.042	0.025	30.110	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	130	SER	0	-0.004	-0.007	32.004	0.007	0.007	0.000	0.000	0.000	0.000
116	A	131	ARG	1	0.805	0.869	32.893	0.106	0.106	0.000	0.000	0.000	0.000
117	A	132	ILE	0	0.030	0.016	36.836	0.003	0.003	0.000	0.000	0.000	0.000
118	A	133	MET	0	0.015	0.017	40.585	0.004	0.004	0.000	0.000	0.000	0.000
119	A	134	THR	0	-0.071	-0.038	37.231	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	135	VAL	0	0.050	0.023	36.984	0.004	0.004	0.000	0.000	0.000	0.000
121	A	136	GLY	0	-0.031	-0.009	36.513	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	137	ILE	0	0.039	0.024	37.182	0.005	0.005	0.000	0.000	0.000	0.000
123	A	138	THR	0	0.006	-0.010	36.943	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	139	ILE	0	-0.008	0.005	32.332	0.001	0.001	0.000	0.000	0.000	0.000
125	A	140	GLY	0	0.002	0.005	36.698	0.004	0.004	0.000	0.000	0.000	0.000
126	A	141	THR	0	-0.073	-0.040	39.598	0.004	0.004	0.000	0.000	0.000	0.000
127	A	142	ARG	1	0.847	0.884	40.632	0.035	0.035	0.000	0.000	0.000	0.000
128	A	143	LEU	0	-0.012	0.000	41.014	0.000	0.000	0.000	0.000	0.000	0.000
129	A	144	PRO	0	0.085	0.056	44.057	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	145	ALA	0	0.016	0.003	42.990	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	146	TYR	0	0.036	0.012	43.467	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	147	ALA	0	0.027	0.031	45.645	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	148	THR	0	0.005	-0.001	40.340	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	149	SER	0	0.023	-0.005	36.489	0.002	0.002	0.000	0.000	0.000	0.000
135	A	150	MET	0	-0.011	0.026	34.529	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	151	GLY	0	0.052	0.023	37.263	0.001	0.001	0.000	0.000	0.000	0.000
137	A	152	ARG	1	0.823	0.886	40.659	0.064	0.064	0.000	0.000	0.000	0.000
138	A	153	VAL	0	0.002	0.003	34.450	0.001	0.001	0.000	0.000	0.000	0.000
139	A	154	LEU	0	-0.050	-0.025	35.688	0.001	0.001	0.000	0.000	0.000	0.000
140	A	155	LEU	0	0.001	-0.004	38.664	0.003	0.003	0.000	0.000	0.000	0.000
141	A	156	ALA	0	-0.020	-0.001	39.254	0.003	0.003	0.000	0.000	0.000	0.000
142	A	157	GLY	0	-0.051	-0.024	38.449	0.000	0.000	0.000	0.000	0.000	0.000
143	A	158	LEU	0	-0.025	0.003	39.213	0.001	0.001	0.000	0.000	0.000	0.000
144	A	159	PRO	0	-0.002	0.008	42.234	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	160	ASP	-1	-0.842	-0.937	44.292	-0.047	-0.047	0.000	0.000	0.000	0.000
146	A	161	ASP	-1	-0.890	-0.942	47.181	-0.033	-0.033	0.000	0.000	0.000	0.000
147	A	162	GLU	-1	-0.912	-0.965	44.976	-0.038	-0.038	0.000	0.000	0.000	0.000
148	A	163	LEU	0	-0.045	-0.027	45.312	0.000	0.000	0.000	0.000	0.000	0.000
149	A	164	ASP	-1	-0.879	-0.955	47.651	-0.039	-0.039	0.000	0.000	0.000	0.000
150	A	165	ALA	0	0.021	0.024	50.961	0.001	0.001	0.000	0.000	0.000	0.000
151	A	166	TYR	0	-0.036	-0.028	47.658	0.000	0.000	0.000	0.000	0.000	0.000
152	A	167	LEU	0	-0.033	-0.032	49.175	0.000	0.000	0.000	0.000	0.000	0.000
153	A	168	GLU	-1	-0.983	-0.985	51.920	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	169	LYS	1	0.893	0.946	52.485	0.030	0.030	0.000	0.000	0.000	0.000
155	A	170	LEU	0	-0.068	-0.016	49.885	0.001	0.001	0.000	0.000	0.000	0.000
156	A	171	ASP	-1	-0.924	-0.957	53.534	-0.031	-0.031	0.000	0.000	0.000	0.000
157	A	172	ILE	0	-0.042	-0.013	52.045	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	173	GLN	0	0.026	0.009	53.174	0.001	0.001	0.000	0.000	0.000	0.000
159	A	174	ARG	1	0.834	0.909	53.253	0.040	0.040	0.000	0.000	0.000	0.000
160	A	175	LEU	0	-0.015	-0.005	48.917	0.001	0.001	0.000	0.000	0.000	0.000
161	A	176	THR	0	-0.013	-0.009	49.083	0.001	0.001	0.000	0.000	0.000	0.000
162	A	177	GLU	-1	-0.846	-0.941	52.364	-0.041	-0.041	0.000	0.000	0.000	0.000
163	A	178	ARG	1	0.842	0.908	47.280	0.062	0.062	0.000	0.000	0.000	0.000
164	A	179	THR	0	-0.058	-0.012	49.742	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	180	ILE	0	-0.002	0.002	47.881	0.002	0.002	0.000	0.000	0.000	0.000
166	A	181	THR	0	-0.003	-0.014	51.349	0.001	0.001	0.000	0.000	0.000	0.000
167	A	182	ALA	0	0.007	0.022	54.136	0.002	0.002	0.000	0.000	0.000	0.000
168	A	183	ARG	1	0.936	0.955	53.210	0.031	0.031	0.000	0.000	0.000	0.000
169	A	184	ASP	-1	-0.909	-0.958	52.381	-0.042	-0.042	0.000	0.000	0.000	0.000
170	A	185	GLU	-1	-0.858	-0.938	50.860	-0.051	-0.051	0.000	0.000	0.000	0.000
171	A	186	LEU	0	-0.020	-0.010	46.991	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	187	LYS	1	0.942	0.975	47.649	0.042	0.042	0.000	0.000	0.000	0.000
173	A	188	ALA	0	0.003	0.002	47.265	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	189	ALA	0	0.008	0.009	45.235	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	190	ILE	0	-0.027	-0.015	42.877	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	191	LEU	0	-0.021	-0.021	42.375	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	192	ALA	0	0.008	0.010	42.481	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	193	VAL	0	-0.019	0.003	37.715	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	194	ARG	1	0.769	0.879	37.880	0.053	0.053	0.000	0.000	0.000	0.000
180	A	195	ALA	0	-0.064	-0.021	37.794	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	196	ASP	-1	-0.869	-0.929	37.072	-0.093	-0.093	0.000	0.000	0.000	0.000
182	A	197	GLY	0	-0.076	-0.037	33.624	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	198	ILE	0	-0.049	-0.040	32.383	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	199	CYS	0	-0.010	0.032	35.007	0.008	0.008	0.000	0.000	0.000	0.000
185	A	200	VAL	0	0.015	-0.010	36.896	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	201	LEU	0	-0.008	0.014	39.001	0.004	0.004	0.000	0.000	0.000	0.000
187	A	202	ASP	-1	-0.775	-0.897	41.407	-0.076	-0.076	0.000	0.000	0.000	0.000
188	A	203	GLN	0	-0.027	0.002	43.696	0.006	0.006	0.000	0.000	0.000	0.000
189	A	204	GLU	-1	-0.776	-0.851	45.496	-0.057	-0.057	0.000	0.000	0.000	0.000
190	A	205	LEU	0	0.000	0.021	42.985	0.003	0.003	0.000	0.000	0.000	0.000
191	A	206	GLU	-1	-0.899	-0.964	45.480	-0.052	-0.052	0.000	0.000	0.000	0.000
192	A	207	ALA	0	0.001	-0.008	46.235	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	208	GLY	0	0.016	-0.008	45.805	0.000	0.000	0.000	0.000	0.000	0.000
194	A	209	LEU	0	-0.039	0.006	39.924	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	210	ARG	1	0.861	0.907	39.514	0.086	0.086	0.000	0.000	0.000	0.000
196	A	211	SER	0	-0.019	0.004	36.986	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	212	MET	0	-0.027	-0.001	32.896	0.002	0.002	0.000	0.000	0.000	0.000
198	A	213	ALA	0	-0.022	-0.018	33.110	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	214	ALA	0	0.043	0.021	30.050	0.001	0.001	0.000	0.000	0.000	0.000
200	A	215	PRO	0	-0.022	-0.016	31.534	0.002	0.002	0.000	0.000	0.000	0.000
201	A	216	ILE	0	0.017	0.025	27.523	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	217	ARG	1	0.898	0.940	29.000	0.118	0.118	0.000	0.000	0.000	0.000
203	A	218	GLY	0	0.054	0.023	28.379	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	219	ALA	0	0.002	-0.021	26.775	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	220	SER	0	-0.038	-0.015	28.297	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	221	GLY	0	-0.005	-0.006	30.797	0.004	0.004	0.000	0.000	0.000	0.000
207	A	222	LEU	0	0.022	0.012	32.099	0.000	0.000	0.000	0.000	0.000	0.000
208	A	223	THR	0	-0.017	-0.008	33.011	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	224	VAL	0	-0.009	0.002	30.877	0.007	0.007	0.000	0.000	0.000	0.000
210	A	225	ALA	0	-0.006	0.002	30.902	0.005	0.005	0.000	0.000	0.000	0.000
211	A	226	ALA	0	0.000	0.003	32.375	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	227	VAL	0	0.031	0.014	27.357	0.002	0.002	0.000	0.000	0.000	0.000
213	A	228	ASN	0	-0.011	-0.025	30.664	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	229	ILE	0	0.050	0.026	28.723	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	230	SER	0	-0.053	-0.024	32.280	0.008	0.008	0.000	0.000	0.000	0.000
216	A	231	THR	0	-0.001	-0.021	35.165	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	232	PRO	0	0.025	0.010	37.201	0.004	0.004	0.000	0.000	0.000	0.000
218	A	233	ALA	0	0.017	-0.005	39.856	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	234	ALA	0	-0.040	-0.028	41.834	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	235	ARG	1	0.805	0.901	34.093	0.111	0.111	0.000	0.000	0.000	0.000
221	A	236	TYR	0	0.010	-0.005	32.738	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	237	SER	0	-0.023	-0.004	38.443	0.006	0.006	0.000	0.000	0.000	0.000
223	A	238	LEU	0	0.003	-0.034	38.833	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	239	GLU	-1	-0.950	-0.968	38.057	-0.106	-0.106	0.000	0.000	0.000	0.000
225	A	240	ASP	-1	-0.753	-0.885	35.598	-0.118	-0.118	0.000	0.000	0.000	0.000
226	A	241	LEU	0	-0.059	-0.022	34.066	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	242	HIS	0	-0.028	-0.019	32.951	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	243	SER	0	-0.008	0.009	31.977	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	244	ASP	-1	-0.891	-0.950	29.809	-0.172	-0.172	0.000	0.000	0.000	0.000
230	A	245	LEU	0	-0.089	-0.043	28.930	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	246	ILE	0	0.001	-0.011	28.927	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	247	PRO	0	-0.005	0.003	26.866	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	248	SER	0	0.023	0.007	24.279	-0.025	-0.025	0.000	0.000	0.000	0.000
234	A	249	LEU	0	0.011	0.024	24.732	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	250	ARG	1	0.892	0.939	26.709	0.143	0.143	0.000	0.000	0.000	0.000
236	A	251	VAL	0	-0.009	0.002	20.276	0.001	0.001	0.000	0.000	0.000	0.000
237	A	252	THR	0	0.031	0.024	22.128	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	253	ALA	0	-0.005	-0.001	23.338	0.002	0.002	0.000	0.000	0.000	0.000
239	A	254	THR	0	0.017	-0.002	21.832	0.005	0.005	0.000	0.000	0.000	0.000
240	A	255	ASP	-1	-0.924	-0.960	19.028	-0.371	-0.371	0.000	0.000	0.000	0.000
241	A	256	ILE	0	-0.026	-0.010	20.509	0.005	0.005	0.000	0.000	0.000	0.000
242	A	257	GLU	-1	-0.855	-0.925	23.028	-0.137	-0.137	0.000	0.000	0.000	0.000
243	A	258	GLN	0	-0.053	-0.018	18.221	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	259	ASP	-1	-0.823	-0.895	17.976	-0.285	-0.285	0.000	0.000	0.000	0.000
245	A	260	LEU	0	-0.024	-0.011	20.600	0.028	0.028	0.000	0.000	0.000	0.000
246	A	261	ALA	0	-0.017	-0.006	22.852	0.021	0.021	0.000	0.000	0.000	0.000
247	A	262	THR	0	-0.090	-0.061	17.812	0.016	0.016	0.000	0.000	0.000	0.000
248	A	263	VAL	0	-0.064	-0.016	21.166	0.020	0.020	0.000	0.000	0.000	0.000
249	A	264	ASN	0	-0.036	-0.027	23.035	0.029	0.029	0.000	0.000	0.000	0.000
250	A	265	ARG	1	0.902	0.982	18.147	0.107	0.107	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:TYR)