FMO DATABASE

FMODB ID: 4LJ8N

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2784571.003679
FMO2-HF: Nuclear repulsion	2689839.277688
FMO2-HF: Total energy	-94731.725992
FMO2-MP2: Total energy	-95010.944171

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.
-10.687	-5.168	2.898	-1.973	-6.442	0.022

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 : 0.059 / 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	18	GLN	0	0.071	0.030	2.330	-3.531	0.823	2.350	-2.201	-4.503	0.014
4	A	19	SER	0	-0.024	-0.025	3.424	-0.134	-0.588	0.084	0.886	-0.515	0.003
5	A	20	LEU	0	0.041	0.030	6.562	-0.296	-0.296	0.000	0.000	0.000	0.000
6	A	21	ALA	0	0.023	0.018	3.030	-2.079	-0.656	0.465	-0.652	-1.235	0.005
7	A	22	ARG	1	0.918	0.960	4.950	-2.848	-2.652	-0.001	-0.006	-0.189	0.000
8	A	23	GLY	0	0.008	0.009	7.243	-0.423	-0.423	0.000	0.000	0.000	0.000
9	A	24	LEU	0	0.028	0.004	7.191	-0.204	-0.204	0.000	0.000	0.000	0.000
10	A	25	ALA	0	0.001	0.002	7.097	-0.202	-0.202	0.000	0.000	0.000	0.000
11	A	26	VAL	0	0.001	-0.014	9.028	-0.098	-0.098	0.000	0.000	0.000	0.000
12	A	27	ILE	0	0.022	0.017	12.259	-0.073	-0.073	0.000	0.000	0.000	0.000
13	A	28	ARG	1	0.938	0.956	10.576	0.318	0.318	0.000	0.000	0.000	0.000
14	A	29	CYS	0	-0.037	0.007	13.019	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	30	PHE	0	-0.016	0.007	14.605	0.003	0.003	0.000	0.000	0.000	0.000
16	A	31	ASP	-1	-0.773	-0.878	18.124	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	32	HIS	0	0.037	0.007	20.259	0.018	0.018	0.000	0.000	0.000	0.000
18	A	33	ARG	1	0.913	0.958	22.733	0.034	0.034	0.000	0.000	0.000	0.000
19	A	34	ASN	0	-0.076	-0.053	20.157	0.022	0.022	0.000	0.000	0.000	0.000
20	A	35	GLN	0	0.005	-0.002	21.194	0.020	0.020	0.000	0.000	0.000	0.000
21	A	36	ARG	1	0.830	0.915	22.985	-0.091	-0.091	0.000	0.000	0.000	0.000
22	A	37	ARG	1	0.815	0.914	17.533	-0.090	-0.090	0.000	0.000	0.000	0.000
23	A	38	THR	0	0.069	0.030	21.904	0.017	0.017	0.000	0.000	0.000	0.000
24	A	39	LEU	0	0.005	0.005	18.521	0.010	0.010	0.000	0.000	0.000	0.000
25	A	40	SER	0	-0.035	-0.037	18.824	0.034	0.034	0.000	0.000	0.000	0.000
26	A	41	ASP	-1	-0.810	-0.878	18.955	0.126	0.126	0.000	0.000	0.000	0.000
27	A	42	VAL	0	0.068	0.027	14.917	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	43	ALA	0	-0.060	-0.018	14.369	0.031	0.031	0.000	0.000	0.000	0.000
29	A	44	ARG	1	0.901	0.946	14.078	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	45	ALA	0	-0.006	0.014	14.936	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	46	THR	0	-0.061	-0.050	10.180	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	47	ASP	-1	-0.878	-0.917	9.662	0.448	0.448	0.000	0.000	0.000	0.000
33	A	48	LEU	0	-0.071	-0.029	8.658	0.191	0.191	0.000	0.000	0.000	0.000
34	A	49	THR	0	0.054	0.027	12.230	-0.098	-0.098	0.000	0.000	0.000	0.000
35	A	50	ARG	1	0.965	0.954	15.129	-0.170	-0.170	0.000	0.000	0.000	0.000
36	A	51	ALA	0	-0.029	-0.013	16.658	0.002	0.002	0.000	0.000	0.000	0.000
37	A	52	THR	0	0.013	-0.012	11.421	0.026	0.026	0.000	0.000	0.000	0.000
38	A	53	ALA	0	0.064	0.029	13.462	0.053	0.053	0.000	0.000	0.000	0.000
39	A	54	ARG	1	0.983	0.990	14.333	-0.294	-0.294	0.000	0.000	0.000	0.000
40	A	55	ARG	1	0.954	0.990	11.880	-0.702	-0.702	0.000	0.000	0.000	0.000
41	A	56	PHE	0	0.024	0.023	9.112	0.061	0.061	0.000	0.000	0.000	0.000
42	A	57	LEU	0	0.031	0.019	14.005	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	58	LEU	0	-0.002	-0.005	17.027	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	59	THR	0	0.003	-0.006	15.115	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	60	LEU	0	-0.016	-0.012	13.562	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	61	VAL	0	-0.043	-0.016	17.675	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	62	GLU	-1	-0.974	-0.977	20.845	0.312	0.312	0.000	0.000	0.000	0.000
48	A	63	LEU	0	-0.018	-0.014	17.009	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	64	GLY	0	0.034	0.025	21.057	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	65	TYR	0	-0.017	0.007	17.948	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	66	VAL	0	-0.052	-0.032	17.446	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	67	ALA	0	0.024	0.015	20.621	0.002	0.002	0.000	0.000	0.000	0.000
53	A	68	THR	0	0.006	-0.036	23.205	0.006	0.006	0.000	0.000	0.000	0.000
54	A	69	ASP	-1	-0.724	-0.842	25.294	0.117	0.117	0.000	0.000	0.000	0.000
55	A	70	GLY	0	-0.008	0.013	26.869	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	71	SER	0	-0.121	-0.063	26.993	0.001	0.001	0.000	0.000	0.000	0.000
57	A	72	ALA	0	-0.045	-0.038	24.118	0.007	0.007	0.000	0.000	0.000	0.000
58	A	73	PHE	0	0.001	-0.006	20.436	0.014	0.014	0.000	0.000	0.000	0.000
59	A	74	TRP	0	0.032	0.016	21.326	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	75	LEU	0	0.026	0.024	17.046	0.022	0.022	0.000	0.000	0.000	0.000
61	A	76	THR	0	-0.023	-0.027	21.029	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	77	PRO	0	0.058	0.005	22.349	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	78	ARG	1	0.883	0.963	21.039	-0.201	-0.201	0.000	0.000	0.000	0.000
64	A	79	VAL	0	-0.039	-0.030	17.297	0.009	0.009	0.000	0.000	0.000	0.000
65	A	80	LEU	0	-0.010	-0.009	19.332	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	81	GLU	-1	-0.852	-0.922	21.718	0.143	0.143	0.000	0.000	0.000	0.000
67	A	82	LEU	0	-0.079	-0.020	15.246	0.016	0.016	0.000	0.000	0.000	0.000
68	A	83	GLY	0	0.032	0.003	17.998	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	84	TYR	0	0.046	0.030	19.855	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	85	SER	0	-0.021	-0.004	21.656	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	86	TYR	0	0.044	0.032	19.640	0.008	0.008	0.000	0.000	0.000	0.000
72	A	87	LEU	0	0.002	0.010	17.691	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	88	SER	0	-0.058	-0.045	21.883	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	89	SER	0	-0.073	-0.051	24.439	0.006	0.006	0.000	0.000	0.000	0.000
75	A	90	LEU	0	-0.033	0.005	21.291	0.001	0.001	0.000	0.000	0.000	0.000
76	A	91	SER	0	-0.003	-0.039	25.781	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	92	LEU	0	0.040	0.008	27.121	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	93	PRO	0	0.006	-0.012	27.601	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	94	GLU	-1	-0.833	-0.874	24.930	-0.078	-0.078	0.000	0.000	0.000	0.000
80	A	95	VAL	0	-0.013	-0.002	22.408	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	96	ALA	0	0.011	0.002	23.003	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	97	GLN	0	-0.007	-0.025	24.665	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	98	PRO	0	0.020	0.008	19.648	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	99	HIS	0	-0.003	0.002	18.006	-0.052	-0.052	0.000	0.000	0.000	0.000
85	A	100	LEU	0	0.002	0.009	22.022	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	101	GLU	-1	-0.862	-0.926	21.881	-0.152	-0.152	0.000	0.000	0.000	0.000
87	A	102	LYS	1	0.776	0.866	16.567	0.369	0.369	0.000	0.000	0.000	0.000
88	A	103	LEU	0	-0.003	0.011	21.419	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	104	SER	0	0.018	-0.016	24.631	0.005	0.005	0.000	0.000	0.000	0.000
90	A	105	HIS	0	-0.026	-0.006	20.627	0.024	0.024	0.000	0.000	0.000	0.000
91	A	106	LYS	1	0.867	0.932	22.350	0.282	0.282	0.000	0.000	0.000	0.000
92	A	107	VAL	0	-0.026	-0.030	24.097	0.006	0.006	0.000	0.000	0.000	0.000
93	A	108	HIS	0	-0.018	0.010	25.549	0.028	0.028	0.000	0.000	0.000	0.000
94	A	109	GLU	-1	-0.737	-0.795	29.604	-0.106	-0.106	0.000	0.000	0.000	0.000
95	A	110	SER	0	-0.054	-0.020	30.483	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	111	SER	0	0.050	0.016	28.618	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	112	SER	0	-0.039	-0.035	31.014	0.011	0.011	0.000	0.000	0.000	0.000
98	A	113	VAL	0	0.038	0.017	28.551	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	114	SER	0	-0.040	-0.047	31.720	0.010	0.010	0.000	0.000	0.000	0.000
100	A	115	ILE	0	0.052	0.022	34.611	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	116	LEU	0	0.031	0.010	36.871	0.002	0.002	0.000	0.000	0.000	0.000
102	A	117	ASP	-1	-0.837	-0.903	40.457	-0.045	-0.045	0.000	0.000	0.000	0.000
103	A	118	GLY	0	0.045	0.029	43.332	0.002	0.002	0.000	0.000	0.000	0.000
104	A	119	ALA	0	-0.051	-0.040	46.695	0.000	0.000	0.000	0.000	0.000	0.000
105	A	120	ASP	-1	-0.850	-0.900	44.270	-0.051	-0.051	0.000	0.000	0.000	0.000
106	A	121	ILE	0	-0.019	-0.004	38.730	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	122	VAL	0	-0.001	-0.008	38.827	0.003	0.003	0.000	0.000	0.000	0.000
108	A	123	TYR	0	0.035	0.003	35.697	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	124	VAL	0	-0.029	-0.024	32.173	0.006	0.006	0.000	0.000	0.000	0.000
110	A	125	ALA	0	0.023	0.012	29.108	0.001	0.001	0.000	0.000	0.000	0.000
111	A	126	ARG	1	0.860	0.928	30.712	0.081	0.081	0.000	0.000	0.000	0.000
112	A	127	VAL	0	0.033	0.044	26.620	0.004	0.004	0.000	0.000	0.000	0.000
113	A	128	PRO	0	-0.033	0.004	30.009	0.000	0.000	0.000	0.000	0.000	0.000
114	A	129	VAL	0	0.043	0.008	30.288	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	130	SER	0	-0.007	-0.011	32.102	0.007	0.007	0.000	0.000	0.000	0.000
116	A	131	ARG	1	0.834	0.903	34.109	0.108	0.108	0.000	0.000	0.000	0.000
117	A	132	ILE	0	0.025	0.012	37.288	0.002	0.002	0.000	0.000	0.000	0.000
118	A	133	MET	0	0.008	0.018	40.548	0.004	0.004	0.000	0.000	0.000	0.000
119	A	134	THR	0	-0.071	-0.043	36.856	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	135	VAL	0	0.083	0.036	37.692	0.004	0.004	0.000	0.000	0.000	0.000
121	A	136	GLY	0	0.010	0.022	36.454	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	137	ILE	0	0.033	0.021	37.160	0.005	0.005	0.000	0.000	0.000	0.000
123	A	138	THR	0	-0.002	0.005	36.941	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	139	ILE	0	0.004	0.016	32.362	0.000	0.000	0.000	0.000	0.000	0.000
125	A	140	GLY	0	-0.005	0.001	36.849	0.005	0.005	0.000	0.000	0.000	0.000
126	A	141	THR	0	-0.072	-0.053	39.764	0.004	0.004	0.000	0.000	0.000	0.000
127	A	142	ARG	1	0.797	0.870	41.030	0.044	0.044	0.000	0.000	0.000	0.000
128	A	143	LEU	0	0.014	0.002	42.083	0.001	0.001	0.000	0.000	0.000	0.000
129	A	144	PRO	0	0.055	0.045	44.264	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	145	ALA	0	0.012	-0.003	43.450	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	146	TYR	0	0.025	-0.008	44.023	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	147	ALA	0	0.011	0.020	46.081	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	148	THR	0	0.010	-0.005	40.709	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	149	SER	0	0.015	0.004	37.322	0.001	0.001	0.000	0.000	0.000	0.000
135	A	150	MET	0	-0.006	0.031	34.704	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	151	GLY	0	0.064	0.034	37.543	0.000	0.000	0.000	0.000	0.000	0.000
137	A	152	ARG	1	0.797	0.845	40.938	0.072	0.072	0.000	0.000	0.000	0.000
138	A	153	VAL	0	-0.004	-0.002	34.769	0.001	0.001	0.000	0.000	0.000	0.000
139	A	154	LEU	0	-0.044	-0.021	36.099	0.000	0.000	0.000	0.000	0.000	0.000
140	A	155	LEU	0	-0.012	-0.006	38.932	0.002	0.002	0.000	0.000	0.000	0.000
141	A	156	ALA	0	-0.007	-0.002	39.512	0.003	0.003	0.000	0.000	0.000	0.000
142	A	157	GLY	0	-0.047	-0.021	38.433	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	158	LEU	0	-0.034	0.003	39.230	0.001	0.001	0.000	0.000	0.000	0.000
144	A	159	PRO	0	-0.003	0.007	42.469	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	160	ASP	-1	-0.801	-0.891	44.787	-0.059	-0.059	0.000	0.000	0.000	0.000
146	A	161	ASP	-1	-0.892	-0.940	47.552	-0.044	-0.044	0.000	0.000	0.000	0.000
147	A	162	GLU	-1	-0.900	-0.961	44.919	-0.050	-0.050	0.000	0.000	0.000	0.000
148	A	163	LEU	0	-0.044	-0.015	45.367	0.001	0.001	0.000	0.000	0.000	0.000
149	A	164	ASP	-1	-0.804	-0.899	47.913	-0.047	-0.047	0.000	0.000	0.000	0.000
150	A	165	ALA	0	0.005	0.012	51.217	0.002	0.002	0.000	0.000	0.000	0.000
151	A	166	TYR	0	-0.052	-0.023	47.762	0.001	0.001	0.000	0.000	0.000	0.000
152	A	167	LEU	0	-0.018	-0.025	49.545	0.001	0.001	0.000	0.000	0.000	0.000
153	A	168	GLU	-1	-0.968	-0.981	52.370	-0.034	-0.034	0.000	0.000	0.000	0.000
154	A	169	LYS	1	0.914	0.954	52.175	0.040	0.040	0.000	0.000	0.000	0.000
155	A	170	LEU	0	-0.043	-0.007	50.205	0.001	0.001	0.000	0.000	0.000	0.000
156	A	171	ASP	-1	-0.860	-0.911	53.850	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	172	ILE	0	-0.035	-0.010	52.442	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	173	GLN	0	-0.028	-0.012	54.040	0.000	0.000	0.000	0.000	0.000	0.000
159	A	174	ARG	1	0.840	0.897	53.346	0.044	0.044	0.000	0.000	0.000	0.000
160	A	175	LEU	0	-0.008	0.005	48.921	0.001	0.001	0.000	0.000	0.000	0.000
161	A	176	THR	0	-0.022	-0.025	49.837	0.001	0.001	0.000	0.000	0.000	0.000
162	A	177	GLU	-1	-0.828	-0.905	52.962	-0.044	-0.044	0.000	0.000	0.000	0.000
163	A	178	ARG	1	0.798	0.877	47.317	0.067	0.067	0.000	0.000	0.000	0.000
164	A	179	THR	0	-0.074	-0.036	49.622	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	180	ILE	0	-0.031	-0.006	47.798	0.002	0.002	0.000	0.000	0.000	0.000
166	A	181	THR	0	-0.031	-0.034	51.490	0.001	0.001	0.000	0.000	0.000	0.000
167	A	182	ALA	0	-0.009	0.016	54.346	0.002	0.002	0.000	0.000	0.000	0.000
168	A	183	ARG	1	0.861	0.911	53.384	0.038	0.038	0.000	0.000	0.000	0.000
169	A	184	ASP	-1	-0.851	-0.927	52.540	-0.048	-0.048	0.000	0.000	0.000	0.000
170	A	185	GLU	-1	-0.827	-0.920	51.421	-0.055	-0.055	0.000	0.000	0.000	0.000
171	A	186	LEU	0	0.002	0.004	47.473	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	187	LYS	1	0.849	0.905	47.914	0.048	0.048	0.000	0.000	0.000	0.000
173	A	188	ALA	0	-0.006	-0.003	47.606	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	189	ALA	0	-0.005	0.000	45.673	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	190	ILE	0	-0.018	-0.010	43.298	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	191	LEU	0	-0.006	-0.014	42.737	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	192	ALA	0	-0.003	0.009	42.948	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	193	VAL	0	-0.005	-0.005	38.320	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	194	ARG	1	0.747	0.844	38.268	0.063	0.063	0.000	0.000	0.000	0.000
180	A	195	ALA	0	-0.054	-0.013	38.409	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	196	ASP	-1	-0.886	-0.934	37.229	-0.105	-0.105	0.000	0.000	0.000	0.000
182	A	197	GLY	0	-0.030	-0.013	34.122	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	198	ILE	0	-0.068	-0.048	32.699	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	199	CYS	0	-0.031	0.018	35.259	0.009	0.009	0.000	0.000	0.000	0.000
185	A	200	VAL	0	0.017	-0.005	37.002	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	201	LEU	0	-0.006	0.011	39.355	0.005	0.005	0.000	0.000	0.000	0.000
187	A	202	ASP	-1	-0.729	-0.853	41.781	-0.081	-0.081	0.000	0.000	0.000	0.000
188	A	203	GLN	0	-0.027	-0.017	44.252	0.006	0.006	0.000	0.000	0.000	0.000
189	A	204	GLU	-1	-0.770	-0.821	46.129	-0.065	-0.065	0.000	0.000	0.000	0.000
190	A	205	LEU	0	0.004	0.028	43.249	0.003	0.003	0.000	0.000	0.000	0.000
191	A	206	GLU	-1	-0.887	-0.960	46.022	-0.058	-0.058	0.000	0.000	0.000	0.000
192	A	207	ALA	0	0.013	0.002	47.098	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	208	GLY	0	0.025	0.010	46.319	0.000	0.000	0.000	0.000	0.000	0.000
194	A	209	LEU	0	-0.025	0.009	40.755	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	210	ARG	1	0.848	0.898	39.730	0.088	0.088	0.000	0.000	0.000	0.000
196	A	211	SER	0	-0.038	-0.020	37.474	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	212	MET	0	-0.036	0.007	33.366	0.002	0.002	0.000	0.000	0.000	0.000
198	A	213	ALA	0	-0.017	-0.024	33.608	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	214	ALA	0	0.050	0.026	30.334	0.000	0.000	0.000	0.000	0.000	0.000
200	A	215	PRO	0	0.011	0.005	31.879	0.002	0.002	0.000	0.000	0.000	0.000
201	A	216	ILE	0	-0.004	0.001	27.564	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	217	ARG	1	0.881	0.932	29.425	0.148	0.148	0.000	0.000	0.000	0.000
203	A	218	GLY	0	0.050	0.031	28.870	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	219	ALA	0	-0.006	-0.025	27.383	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	220	SER	0	-0.036	-0.012	28.841	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	221	GLY	0	0.002	0.001	31.294	0.005	0.005	0.000	0.000	0.000	0.000
207	A	222	LEU	0	0.017	0.009	32.509	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	223	THR	0	0.005	-0.008	33.436	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	224	VAL	0	-0.028	-0.012	31.146	0.007	0.007	0.000	0.000	0.000	0.000
210	A	225	ALA	0	-0.020	-0.008	31.273	0.005	0.005	0.000	0.000	0.000	0.000
211	A	226	ALA	0	0.008	0.009	32.530	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	227	VAL	0	0.032	0.014	27.735	0.003	0.003	0.000	0.000	0.000	0.000
213	A	228	ASN	0	0.012	-0.027	31.085	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	229	ILE	0	0.030	0.019	29.315	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	230	SER	0	-0.048	-0.026	32.828	0.009	0.009	0.000	0.000	0.000	0.000
216	A	231	THR	0	0.001	-0.044	35.575	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	232	PRO	0	0.022	0.005	37.596	0.003	0.003	0.000	0.000	0.000	0.000
218	A	233	ALA	0	0.003	-0.007	40.297	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	234	ALA	0	-0.018	-0.012	42.480	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	235	ARG	1	0.788	0.882	34.091	0.117	0.117	0.000	0.000	0.000	0.000
221	A	236	TYR	0	0.001	-0.006	33.474	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	237	SER	0	-0.036	-0.038	38.997	0.006	0.006	0.000	0.000	0.000	0.000
223	A	238	LEU	0	-0.013	-0.036	39.642	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	239	GLU	-1	-0.924	-0.950	38.631	-0.106	-0.106	0.000	0.000	0.000	0.000
225	A	240	ASP	-1	-0.769	-0.857	36.000	-0.119	-0.119	0.000	0.000	0.000	0.000
226	A	241	LEU	0	-0.045	-0.024	34.430	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	242	HIS	0	-0.002	-0.015	33.492	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	243	SER	0	-0.036	-0.027	32.104	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	244	ASP	-1	-0.869	-0.900	29.770	-0.179	-0.179	0.000	0.000	0.000	0.000
230	A	245	LEU	0	-0.057	-0.028	28.856	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	246	ILE	0	0.037	0.000	29.381	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	247	PRO	0	0.003	0.007	27.527	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	248	SER	0	-0.003	-0.001	24.974	-0.027	-0.027	0.000	0.000	0.000	0.000
234	A	249	LEU	0	-0.013	0.028	25.245	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	250	ARG	1	0.875	0.926	27.175	0.148	0.148	0.000	0.000	0.000	0.000
236	A	251	VAL	0	-0.005	0.014	20.847	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	252	THR	0	0.028	-0.002	22.774	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	253	ALA	0	-0.023	-0.005	23.850	0.002	0.002	0.000	0.000	0.000	0.000
239	A	254	THR	0	0.032	0.010	22.720	0.005	0.005	0.000	0.000	0.000	0.000
240	A	255	ASP	-1	-0.943	-0.963	19.273	-0.406	-0.406	0.000	0.000	0.000	0.000
241	A	256	ILE	0	-0.020	-0.012	21.026	0.002	0.002	0.000	0.000	0.000	0.000
242	A	257	GLU	-1	-0.832	-0.899	23.550	-0.156	-0.156	0.000	0.000	0.000	0.000
243	A	258	GLN	0	-0.057	-0.032	18.880	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	259	ASP	-1	-0.830	-0.894	18.015	-0.342	-0.342	0.000	0.000	0.000	0.000
245	A	260	LEU	0	-0.012	0.003	20.697	0.025	0.025	0.000	0.000	0.000	0.000
246	A	261	ALA	0	0.006	0.002	23.406	0.021	0.021	0.000	0.000	0.000	0.000
247	A	262	THR	0	-0.108	-0.062	17.958	0.011	0.011	0.000	0.000	0.000	0.000
248	A	263	VAL	0	-0.064	-0.025	21.392	0.015	0.015	0.000	0.000	0.000	0.000
249	A	264	ASN	0	-0.048	-0.034	23.179	0.029	0.029	0.000	0.000	0.000	0.000
250	A	265	ARG	1	0.876	0.958	19.227	0.168	0.168	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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