FMO DATABASE

FMODB ID: K2GM3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2779990.29906
FMO2-HF: Nuclear repulsion	2685259.04702
FMO2-HF: Total energy	-94731.252039
FMO2-MP2: Total energy	-95010.422685

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.
-9.499	-3.953	1.776	-2.019	-5.303	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 : 0.037 / q_NPA : 0.008

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	0.060	0.015	2.683	-2.613	1.330	0.868	-1.579	-3.232	0.011
4	A	19	SER	0	-0.026	-0.022	3.537	-0.068	-0.104	0.035	0.351	-0.350	0.002
5	A	20	LEU	0	0.055	0.042	6.460	-0.249	-0.249	0.000	0.000	0.000	0.000
6	A	21	ALA	0	0.028	0.022	2.950	-2.185	-0.758	0.874	-0.781	-1.520	0.007
7	A	22	ARG	1	0.939	0.965	4.791	-2.681	-2.469	-0.001	-0.010	-0.201	0.000
8	A	23	GLY	0	0.016	0.007	7.043	-0.439	-0.439	0.000	0.000	0.000	0.000
9	A	24	LEU	0	0.024	0.002	7.309	-0.218	-0.218	0.000	0.000	0.000	0.000
10	A	25	ALA	0	-0.006	0.004	7.182	-0.203	-0.203	0.000	0.000	0.000	0.000
11	A	26	VAL	0	0.014	-0.002	9.136	-0.098	-0.098	0.000	0.000	0.000	0.000
12	A	27	ILE	0	0.011	0.018	12.336	-0.080	-0.080	0.000	0.000	0.000	0.000
13	A	28	ARG	1	0.945	0.956	10.637	0.308	0.308	0.000	0.000	0.000	0.000
14	A	29	CYS	0	-0.049	-0.002	13.299	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	30	PHE	0	-0.017	0.007	14.822	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	31	ASP	-1	-0.781	-0.883	18.020	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	32	HIS	0	0.012	0.001	20.349	0.016	0.016	0.000	0.000	0.000	0.000
18	A	33	ARG	1	0.901	0.948	22.554	0.033	0.033	0.000	0.000	0.000	0.000
19	A	34	ASN	0	-0.075	-0.053	20.234	0.020	0.020	0.000	0.000	0.000	0.000
20	A	35	GLN	0	0.036	0.021	21.301	0.017	0.017	0.000	0.000	0.000	0.000
21	A	36	ARG	1	0.881	0.946	23.324	-0.086	-0.086	0.000	0.000	0.000	0.000
22	A	37	ARG	1	0.829	0.907	17.738	-0.094	-0.094	0.000	0.000	0.000	0.000
23	A	38	THR	0	0.050	0.026	22.135	0.019	0.019	0.000	0.000	0.000	0.000
24	A	39	LEU	0	0.027	0.012	18.352	0.009	0.009	0.000	0.000	0.000	0.000
25	A	40	SER	0	-0.025	-0.026	18.850	0.028	0.028	0.000	0.000	0.000	0.000
26	A	41	ASP	-1	-0.865	-0.909	19.153	0.119	0.119	0.000	0.000	0.000	0.000
27	A	42	VAL	0	0.075	0.038	14.959	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	43	ALA	0	-0.077	-0.034	14.772	0.036	0.036	0.000	0.000	0.000	0.000
29	A	44	ARG	1	0.944	0.968	14.446	-0.051	-0.051	0.000	0.000	0.000	0.000
30	A	45	ALA	0	0.010	0.015	15.136	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	46	THR	0	-0.049	-0.032	10.301	0.004	0.004	0.000	0.000	0.000	0.000
32	A	47	ASP	-1	-0.908	-0.932	9.978	0.391	0.391	0.000	0.000	0.000	0.000
33	A	48	LEU	0	-0.069	-0.032	8.624	0.152	0.152	0.000	0.000	0.000	0.000
34	A	49	THR	0	0.040	0.019	12.335	-0.085	-0.085	0.000	0.000	0.000	0.000
35	A	50	ARG	1	0.985	0.960	15.277	-0.157	-0.157	0.000	0.000	0.000	0.000
36	A	51	ALA	0	-0.017	-0.008	16.727	0.016	0.016	0.000	0.000	0.000	0.000
37	A	52	THR	0	0.007	-0.013	11.340	0.025	0.025	0.000	0.000	0.000	0.000
38	A	53	ALA	0	0.083	0.040	13.268	0.060	0.060	0.000	0.000	0.000	0.000
39	A	54	ARG	1	0.974	0.984	14.364	-0.266	-0.266	0.000	0.000	0.000	0.000
40	A	55	ARG	1	0.954	0.987	11.957	-0.625	-0.625	0.000	0.000	0.000	0.000
41	A	56	PHE	0	0.023	0.019	8.866	0.070	0.070	0.000	0.000	0.000	0.000
42	A	57	LEU	0	0.028	0.018	13.980	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	58	LEU	0	-0.019	-0.021	17.063	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	59	THR	0	-0.011	0.006	15.361	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	60	LEU	0	-0.005	-0.016	13.807	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	61	VAL	0	-0.020	-0.015	17.794	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	62	GLU	-1	-0.973	-0.970	20.765	0.302	0.302	0.000	0.000	0.000	0.000
48	A	63	LEU	0	-0.041	-0.027	16.833	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	64	GLY	0	0.022	0.021	20.919	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	65	TYR	0	-0.021	0.004	18.023	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	66	VAL	0	-0.041	-0.026	17.701	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	67	ALA	0	0.028	0.020	20.853	0.003	0.003	0.000	0.000	0.000	0.000
53	A	68	THR	0	-0.007	-0.036	23.625	0.003	0.003	0.000	0.000	0.000	0.000
54	A	69	ASP	-1	-0.765	-0.876	25.531	0.114	0.114	0.000	0.000	0.000	0.000
55	A	70	GLY	0	0.004	0.015	27.060	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	71	SER	0	-0.124	-0.056	26.620	0.002	0.002	0.000	0.000	0.000	0.000
57	A	72	ALA	0	-0.031	-0.022	24.560	0.008	0.008	0.000	0.000	0.000	0.000
58	A	73	PHE	0	-0.006	-0.013	20.720	0.012	0.012	0.000	0.000	0.000	0.000
59	A	74	TRP	0	0.026	0.003	21.678	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	75	LEU	0	0.017	0.025	17.259	0.021	0.021	0.000	0.000	0.000	0.000
61	A	76	THR	0	-0.018	-0.018	21.307	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	77	PRO	0	0.056	-0.002	22.375	0.001	0.001	0.000	0.000	0.000	0.000
63	A	78	ARG	1	0.913	0.978	21.367	-0.197	-0.197	0.000	0.000	0.000	0.000
64	A	79	VAL	0	-0.026	-0.024	17.270	0.010	0.010	0.000	0.000	0.000	0.000
65	A	80	LEU	0	-0.010	-0.003	19.335	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	81	GLU	-1	-0.868	-0.933	21.724	0.147	0.147	0.000	0.000	0.000	0.000
67	A	82	LEU	0	-0.082	-0.029	15.167	0.014	0.014	0.000	0.000	0.000	0.000
68	A	83	GLY	0	0.023	0.005	18.052	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	84	TYR	0	0.025	0.013	19.575	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	85	SER	0	-0.019	0.005	21.737	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	86	TYR	0	0.041	0.021	19.168	0.006	0.006	0.000	0.000	0.000	0.000
72	A	87	LEU	0	-0.002	0.007	17.467	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	88	SER	0	-0.053	-0.047	21.803	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	89	SER	0	-0.056	-0.034	24.288	0.003	0.003	0.000	0.000	0.000	0.000
75	A	90	LEU	0	-0.033	0.005	21.229	0.001	0.001	0.000	0.000	0.000	0.000
76	A	91	SER	0	-0.011	-0.040	25.769	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	92	LEU	0	0.053	0.007	26.886	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	93	PRO	0	-0.006	-0.016	27.266	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	94	GLU	-1	-0.831	-0.871	24.915	-0.075	-0.075	0.000	0.000	0.000	0.000
80	A	95	VAL	0	-0.024	-0.006	22.263	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	96	ALA	0	-0.008	-0.012	22.499	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	97	GLN	0	0.000	-0.010	24.167	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	98	PRO	0	0.038	0.018	19.103	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	99	HIS	0	-0.025	-0.027	17.628	-0.040	-0.040	0.000	0.000	0.000	0.000
85	A	100	LEU	0	0.030	0.022	21.710	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	101	GLU	-1	-0.875	-0.929	21.861	-0.148	-0.148	0.000	0.000	0.000	0.000
87	A	102	LYS	1	0.795	0.884	16.276	0.365	0.365	0.000	0.000	0.000	0.000
88	A	103	LEU	0	-0.006	0.007	21.158	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	104	SER	0	0.008	-0.020	24.125	0.005	0.005	0.000	0.000	0.000	0.000
90	A	105	HIS	0	-0.023	0.001	20.766	0.024	0.024	0.000	0.000	0.000	0.000
91	A	106	LYS	1	0.871	0.933	21.851	0.297	0.297	0.000	0.000	0.000	0.000
92	A	107	VAL	0	-0.010	-0.020	23.774	0.005	0.005	0.000	0.000	0.000	0.000
93	A	108	HIS	0	-0.007	0.019	25.549	0.027	0.027	0.000	0.000	0.000	0.000
94	A	109	GLU	-1	-0.716	-0.800	29.082	-0.106	-0.106	0.000	0.000	0.000	0.000
95	A	110	SER	0	0.005	0.018	30.004	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	111	SER	0	0.014	0.008	28.205	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	112	SER	0	-0.037	-0.029	30.566	0.009	0.009	0.000	0.000	0.000	0.000
98	A	113	VAL	0	0.046	0.024	28.468	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	114	SER	0	-0.056	-0.056	31.687	0.009	0.009	0.000	0.000	0.000	0.000
100	A	115	ILE	0	0.048	0.018	34.300	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	116	LEU	0	0.024	0.003	36.600	0.002	0.002	0.000	0.000	0.000	0.000
102	A	117	ASP	-1	-0.847	-0.908	40.139	-0.044	-0.044	0.000	0.000	0.000	0.000
103	A	118	GLY	0	0.030	0.012	43.032	0.002	0.002	0.000	0.000	0.000	0.000
104	A	119	ALA	0	-0.020	-0.010	45.356	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	120	ASP	-1	-0.879	-0.930	44.507	-0.049	-0.049	0.000	0.000	0.000	0.000
106	A	121	ILE	0	-0.010	0.003	38.753	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	122	VAL	0	0.008	-0.008	38.952	0.003	0.003	0.000	0.000	0.000	0.000
108	A	123	TYR	0	0.004	-0.012	35.572	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	124	VAL	0	-0.006	-0.011	31.958	0.006	0.006	0.000	0.000	0.000	0.000
110	A	125	ALA	0	0.037	0.023	29.069	0.001	0.001	0.000	0.000	0.000	0.000
111	A	126	ARG	1	0.887	0.945	30.671	0.080	0.080	0.000	0.000	0.000	0.000
112	A	127	VAL	0	0.033	0.042	26.290	0.004	0.004	0.000	0.000	0.000	0.000
113	A	128	PRO	0	-0.046	-0.021	29.652	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	129	VAL	0	0.039	0.020	30.228	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	130	SER	0	-0.003	-0.007	32.114	0.008	0.008	0.000	0.000	0.000	0.000
116	A	131	ARG	1	0.822	0.888	33.467	0.109	0.109	0.000	0.000	0.000	0.000
117	A	132	ILE	0	0.021	0.006	36.957	0.003	0.003	0.000	0.000	0.000	0.000
118	A	133	MET	0	0.013	0.021	40.702	0.004	0.004	0.000	0.000	0.000	0.000
119	A	134	THR	0	-0.068	-0.046	36.818	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	135	VAL	0	0.064	0.029	37.358	0.004	0.004	0.000	0.000	0.000	0.000
121	A	136	GLY	0	-0.013	0.014	36.588	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	137	ILE	0	0.040	0.016	37.375	0.005	0.005	0.000	0.000	0.000	0.000
123	A	138	THR	0	0.001	-0.007	37.153	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	139	ILE	0	-0.003	0.008	32.395	0.001	0.001	0.000	0.000	0.000	0.000
125	A	140	GLY	0	0.005	0.008	36.868	0.005	0.005	0.000	0.000	0.000	0.000
126	A	141	THR	0	-0.082	-0.051	39.753	0.004	0.004	0.000	0.000	0.000	0.000
127	A	142	ARG	1	0.812	0.888	40.816	0.042	0.042	0.000	0.000	0.000	0.000
128	A	143	LEU	0	0.001	0.001	41.533	0.001	0.001	0.000	0.000	0.000	0.000
129	A	144	PRO	0	0.063	0.044	44.261	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	145	ALA	0	0.022	0.002	43.200	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	146	TYR	0	0.031	0.007	43.695	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	147	ALA	0	0.026	0.029	45.860	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	148	THR	0	0.007	-0.002	40.579	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	149	SER	0	0.017	0.002	36.942	0.002	0.002	0.000	0.000	0.000	0.000
135	A	150	MET	0	-0.012	0.027	34.756	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	151	GLY	0	0.050	0.025	37.492	0.000	0.000	0.000	0.000	0.000	0.000
137	A	152	ARG	1	0.794	0.851	40.879	0.071	0.071	0.000	0.000	0.000	0.000
138	A	153	VAL	0	0.002	0.002	34.678	0.001	0.001	0.000	0.000	0.000	0.000
139	A	154	LEU	0	-0.049	-0.026	35.963	0.000	0.000	0.000	0.000	0.000	0.000
140	A	155	LEU	0	0.000	-0.001	38.860	0.002	0.002	0.000	0.000	0.000	0.000
141	A	156	ALA	0	-0.014	0.002	39.445	0.003	0.003	0.000	0.000	0.000	0.000
142	A	157	GLY	0	-0.060	-0.031	38.625	0.000	0.000	0.000	0.000	0.000	0.000
143	A	158	LEU	0	-0.030	0.001	39.399	0.001	0.001	0.000	0.000	0.000	0.000
144	A	159	PRO	0	0.013	0.019	42.600	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	160	ASP	-1	-0.811	-0.904	44.617	-0.057	-0.057	0.000	0.000	0.000	0.000
146	A	161	ASP	-1	-0.905	-0.947	47.503	-0.042	-0.042	0.000	0.000	0.000	0.000
147	A	162	GLU	-1	-0.908	-0.964	45.126	-0.048	-0.048	0.000	0.000	0.000	0.000
148	A	163	LEU	0	-0.037	-0.022	45.261	0.001	0.001	0.000	0.000	0.000	0.000
149	A	164	ASP	-1	-0.815	-0.903	47.829	-0.046	-0.046	0.000	0.000	0.000	0.000
150	A	165	ALA	0	0.029	0.030	51.199	0.001	0.001	0.000	0.000	0.000	0.000
151	A	166	TYR	0	-0.037	-0.028	47.733	0.001	0.001	0.000	0.000	0.000	0.000
152	A	167	LEU	0	-0.038	-0.029	49.222	0.000	0.000	0.000	0.000	0.000	0.000
153	A	168	GLU	-1	-0.980	-0.980	52.120	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	169	LYS	1	0.901	0.939	52.376	0.038	0.038	0.000	0.000	0.000	0.000
155	A	170	LEU	0	-0.048	0.000	50.114	0.001	0.001	0.000	0.000	0.000	0.000
156	A	171	ASP	-1	-0.867	-0.921	53.736	-0.036	-0.036	0.000	0.000	0.000	0.000
157	A	172	ILE	0	-0.046	-0.016	52.325	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	173	GLN	0	-0.015	-0.011	53.402	0.001	0.001	0.000	0.000	0.000	0.000
159	A	174	ARG	1	0.828	0.893	53.507	0.044	0.044	0.000	0.000	0.000	0.000
160	A	175	LEU	0	-0.015	-0.003	49.076	0.001	0.001	0.000	0.000	0.000	0.000
161	A	176	THR	0	-0.024	-0.020	49.342	0.001	0.001	0.000	0.000	0.000	0.000
162	A	177	GLU	-1	-0.829	-0.918	52.649	-0.043	-0.043	0.000	0.000	0.000	0.000
163	A	178	ARG	1	0.810	0.883	47.383	0.066	0.066	0.000	0.000	0.000	0.000
164	A	179	THR	0	-0.067	-0.017	49.799	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	180	ILE	0	-0.019	0.001	47.933	0.002	0.002	0.000	0.000	0.000	0.000
166	A	181	THR	0	-0.011	-0.020	51.622	0.001	0.001	0.000	0.000	0.000	0.000
167	A	182	ALA	0	-0.013	0.021	54.416	0.002	0.002	0.000	0.000	0.000	0.000
168	A	183	ARG	1	0.914	0.940	53.436	0.037	0.037	0.000	0.000	0.000	0.000
169	A	184	ASP	-1	-0.890	-0.948	52.616	-0.047	-0.047	0.000	0.000	0.000	0.000
170	A	185	GLU	-1	-0.825	-0.925	51.294	-0.054	-0.054	0.000	0.000	0.000	0.000
171	A	186	LEU	0	-0.010	-0.011	47.435	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	187	LYS	1	0.845	0.903	47.894	0.047	0.047	0.000	0.000	0.000	0.000
173	A	188	ALA	0	-0.003	0.001	47.501	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	189	ALA	0	0.004	0.007	45.554	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	190	ILE	0	-0.028	-0.018	43.190	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	191	LEU	0	-0.001	-0.009	42.610	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	192	ALA	0	-0.002	0.006	42.721	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	193	VAL	0	-0.011	-0.004	37.924	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	194	ARG	1	0.749	0.857	38.124	0.062	0.062	0.000	0.000	0.000	0.000
180	A	195	ALA	0	-0.057	-0.019	38.098	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	196	ASP	-1	-0.869	-0.923	37.239	-0.103	-0.103	0.000	0.000	0.000	0.000
182	A	197	GLY	0	-0.070	-0.035	33.876	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	198	ILE	0	-0.046	-0.037	32.706	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	199	CYS	0	-0.014	0.026	35.278	0.009	0.009	0.000	0.000	0.000	0.000
185	A	200	VAL	0	0.009	-0.009	37.107	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	201	LEU	0	-0.007	0.008	39.297	0.004	0.004	0.000	0.000	0.000	0.000
187	A	202	ASP	-1	-0.734	-0.853	41.705	-0.080	-0.080	0.000	0.000	0.000	0.000
188	A	203	GLN	0	-0.046	-0.027	44.003	0.006	0.006	0.000	0.000	0.000	0.000
189	A	204	GLU	-1	-0.730	-0.807	45.781	-0.063	-0.063	0.000	0.000	0.000	0.000
190	A	205	LEU	0	-0.003	0.018	43.229	0.003	0.003	0.000	0.000	0.000	0.000
191	A	206	GLU	-1	-0.893	-0.963	45.787	-0.056	-0.056	0.000	0.000	0.000	0.000
192	A	207	ALA	0	0.003	-0.007	46.529	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	208	GLY	0	0.026	0.007	46.047	0.000	0.000	0.000	0.000	0.000	0.000
194	A	209	LEU	0	-0.045	0.005	40.332	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	210	ARG	1	0.853	0.907	39.747	0.089	0.089	0.000	0.000	0.000	0.000
196	A	211	SER	0	-0.018	0.004	37.274	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	212	MET	0	-0.018	0.009	33.156	0.002	0.002	0.000	0.000	0.000	0.000
198	A	213	ALA	0	-0.025	-0.022	33.382	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	214	ALA	0	0.052	0.026	30.283	0.002	0.002	0.000	0.000	0.000	0.000
200	A	215	PRO	0	-0.009	-0.010	31.832	0.002	0.002	0.000	0.000	0.000	0.000
201	A	216	ILE	0	0.006	0.014	27.484	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	217	ARG	1	0.901	0.949	29.172	0.137	0.137	0.000	0.000	0.000	0.000
203	A	218	GLY	0	0.049	0.021	28.621	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	219	ALA	0	0.003	-0.021	27.257	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	220	SER	0	-0.033	-0.012	28.608	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	221	GLY	0	-0.014	-0.009	31.114	0.005	0.005	0.000	0.000	0.000	0.000
207	A	222	LEU	0	0.027	0.017	32.409	0.001	0.001	0.000	0.000	0.000	0.000
208	A	223	THR	0	-0.017	-0.012	33.294	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	224	VAL	0	-0.003	0.004	31.055	0.007	0.007	0.000	0.000	0.000	0.000
210	A	225	ALA	0	-0.008	0.000	31.104	0.005	0.005	0.000	0.000	0.000	0.000
211	A	226	ALA	0	-0.002	0.006	32.565	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	227	VAL	0	0.037	0.016	27.617	0.002	0.002	0.000	0.000	0.000	0.000
213	A	228	ASN	0	0.001	-0.024	30.896	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	229	ILE	0	0.030	0.018	28.968	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	230	SER	0	-0.055	-0.033	32.567	0.008	0.008	0.000	0.000	0.000	0.000
216	A	231	THR	0	-0.002	-0.044	35.411	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	232	PRO	0	0.019	0.009	37.441	0.004	0.004	0.000	0.000	0.000	0.000
218	A	233	ALA	0	0.016	-0.004	40.048	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	234	ALA	0	-0.038	-0.026	42.067	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	235	ARG	1	0.788	0.884	33.741	0.116	0.116	0.000	0.000	0.000	0.000
221	A	236	TYR	0	-0.004	-0.005	33.143	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	237	SER	0	-0.028	-0.040	38.689	0.006	0.006	0.000	0.000	0.000	0.000
223	A	238	LEU	0	-0.005	-0.037	39.182	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	239	GLU	-1	-0.946	-0.962	38.559	-0.107	-0.107	0.000	0.000	0.000	0.000
225	A	240	ASP	-1	-0.745	-0.849	35.966	-0.118	-0.118	0.000	0.000	0.000	0.000
226	A	241	LEU	0	-0.039	-0.008	34.420	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	242	HIS	0	-0.024	-0.023	33.290	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	243	SER	0	-0.037	-0.032	32.349	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	244	ASP	-1	-0.869	-0.913	30.172	-0.172	-0.172	0.000	0.000	0.000	0.000
230	A	245	LEU	0	-0.090	-0.041	29.281	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	246	ILE	0	0.001	-0.011	29.250	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	247	PRO	0	0.009	0.007	27.179	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	248	SER	0	0.016	0.007	24.596	-0.026	-0.026	0.000	0.000	0.000	0.000
234	A	249	LEU	0	0.014	0.035	25.033	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	250	ARG	1	0.867	0.923	26.984	0.148	0.148	0.000	0.000	0.000	0.000
236	A	251	VAL	0	0.001	0.012	20.593	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	252	THR	0	0.014	0.000	22.388	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	253	ALA	0	-0.003	0.002	23.601	0.000	0.000	0.000	0.000	0.000	0.000
239	A	254	THR	0	0.042	0.021	22.383	0.005	0.005	0.000	0.000	0.000	0.000
240	A	255	ASP	-1	-0.967	-0.982	19.122	-0.402	-0.402	0.000	0.000	0.000	0.000
241	A	256	ILE	0	-0.021	-0.008	20.685	0.001	0.001	0.000	0.000	0.000	0.000
242	A	257	GLU	-1	-0.854	-0.929	23.208	-0.160	-0.160	0.000	0.000	0.000	0.000
243	A	258	GLN	0	-0.058	-0.028	18.975	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	259	ASP	-1	-0.825	-0.904	17.998	-0.332	-0.332	0.000	0.000	0.000	0.000
245	A	260	LEU	0	-0.031	-0.006	20.706	0.025	0.025	0.000	0.000	0.000	0.000
246	A	261	ALA	0	0.001	0.003	23.158	0.022	0.022	0.000	0.000	0.000	0.000
247	A	262	THR	0	-0.084	-0.052	18.138	0.015	0.015	0.000	0.000	0.000	0.000
248	A	263	VAL	0	-0.062	-0.018	21.422	0.018	0.018	0.000	0.000	0.000	0.000
249	A	264	ASN	0	-0.058	-0.042	23.165	0.029	0.029	0.000	0.000	0.000	0.000
250	A	265	ARG	1	0.911	0.987	18.591	0.162	0.162	0.000	0.000	0.000	0.000

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