FMO DATABASE

FMODB ID: 5N23Z

Calculation Name: 4JEI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JEI

Chain ID: A

ChEMBL ID:

UniProt ID: E0A7J0

Base Structure: X-ray

Registration Date: 2023-09-26

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	295
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4532735.259259
FMO2-HF: Nuclear repulsion	4415854.787106
FMO2-HF: Total energy	-116880.472152
FMO2-MP2: Total energy	-117221.152061

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:2:TYR)

Summations of interaction energy for fragment #1(A:2: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.
-33.66	-31.874	25.701	-11.881	-15.606	-0.085

Interaction energy analysis for fragmet #1(A:2:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.020

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	4	SER	0	-0.048	-0.018	3.868	-2.312	-0.556	-0.017	-0.819	-0.921	0.003
4	A	5	THR	0	-0.001	-0.024	5.806	-0.168	-0.168	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.869	-0.900	8.697	0.882	0.882	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.019	-0.001	10.266	0.132	0.132	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.002	-0.010	13.119	-0.093	-0.093	0.000	0.000	0.000	0.000
8	A	9	HIS	0	0.012	0.009	15.758	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.021	-0.002	18.585	0.005	0.005	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.816	-0.875	21.021	0.163	0.163	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.015	-0.031	24.362	0.006	0.006	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.936	-0.970	26.392	0.064	0.064	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.005	-0.037	21.359	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.036	-0.039	23.154	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.004	-0.014	24.595	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	17	PHE	0	-0.014	0.011	20.532	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.038	0.005	18.542	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.782	-0.881	22.998	0.031	0.031	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.862	0.956	26.266	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	TYR	0	0.048	0.000	23.497	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.048	0.040	24.433	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.808	0.887	25.555	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.034	-0.007	27.693	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.057	0.018	24.988	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	26	ASN	0	0.032	0.007	27.026	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.039	-0.025	29.308	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.049	0.021	29.767	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.059	-0.035	25.655	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	30	CYS	0	-0.102	-0.040	32.143	0.009	0.009	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.031	-0.007	33.226	0.002	0.002	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.003	0.025	34.952	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.031	0.000	35.627	0.004	0.004	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.035	-0.012	39.065	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.064	-0.027	37.946	0.006	0.006	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.866	0.924	39.042	0.049	0.049	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.018	0.008	34.763	0.006	0.006	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.064	-0.048	39.465	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.847	0.930	41.426	0.058	0.058	0.000	0.000	0.000	0.000
39	A	40	PRO	0	0.002	0.005	42.241	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.093	0.023	34.030	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.027	-0.015	40.233	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	CYS	0	0.102	0.034	35.700	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.074	0.053	39.363	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.039	-0.046	40.618	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.007	0.002	33.485	0.010	0.010	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.013	0.004	37.405	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	HIS	0	-0.049	-0.019	34.516	0.005	0.005	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.029	-0.013	30.741	0.002	0.002	0.000	0.000	0.000	0.000
49	A	51	PRO	0	0.013	0.012	36.369	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.046	-0.028	37.890	0.001	0.001	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.016	0.015	34.538	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.884	-0.925	37.624	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.027	-0.016	36.417	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	56	ILE	0	-0.024	0.003	35.598	0.003	0.003	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.820	-0.909	36.460	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.778	-0.873	34.977	-0.065	-0.065	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.039	-0.019	29.225	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	HIS	0	0.052	0.003	33.002	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.753	-0.832	31.729	-0.127	-0.127	0.000	0.000	0.000	0.000
60	A	62	PRO	0	0.005	0.004	31.847	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.794	0.873	33.453	0.133	0.133	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.015	0.006	28.808	0.001	0.001	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.049	0.016	26.123	0.002	0.002	0.000	0.000	0.000	0.000
64	A	66	PHE	0	-0.018	-0.004	20.893	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.802	-0.882	25.305	-0.187	-0.187	0.000	0.000	0.000	0.000
66	A	68	VAL	0	-0.031	-0.019	25.059	0.003	0.003	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.012	-0.031	28.103	0.015	0.015	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.011	0.000	28.924	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.030	-0.029	30.666	0.009	0.009	0.000	0.000	0.000	0.000
70	A	72	LEU	0	0.039	0.037	31.057	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.031	-0.032	32.785	0.008	0.008	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.052	0.046	33.268	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.777	-0.838	33.286	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	76	HIS	0	0.033	-0.011	35.239	0.001	0.001	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.071	-0.016	36.768	0.002	0.002	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.071	-0.070	31.697	0.000	0.000	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.875	0.951	32.491	0.027	0.027	0.000	0.000	0.000	0.000
78	A	80	GLN	0	0.012	-0.006	26.911	0.004	0.004	0.000	0.000	0.000	0.000
79	A	81	ILE	0	0.048	0.033	30.404	0.004	0.004	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.086	-0.084	28.722	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.029	0.018	26.361	0.002	0.002	0.000	0.000	0.000	0.000
82	A	84	VAL	0	-0.057	-0.013	26.482	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.007	0.001	23.779	0.002	0.002	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.866	0.913	25.252	0.098	0.098	0.000	0.000	0.000	0.000
85	A	87	GLY	0	0.042	0.037	25.459	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.036	-0.008	26.326	0.016	0.016	0.000	0.000	0.000	0.000
87	A	89	HIS	0	-0.020	0.001	28.576	0.020	0.020	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.052	-0.043	28.564	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.047	0.015	24.543	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.875	-0.947	25.489	-0.065	-0.065	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.843	-0.884	26.407	-0.087	-0.087	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.002	0.009	22.663	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.045	-0.029	21.083	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.088	-0.070	21.382	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.871	-0.920	22.789	-0.204	-0.204	0.000	0.000	0.000	0.000
96	A	98	ILE	0	0.010	-0.007	17.212	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.884	0.939	18.136	0.026	0.026	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.119	-0.064	18.752	0.014	0.014	0.000	0.000	0.000	0.000
99	A	101	MET	0	0.018	0.028	19.651	0.022	0.022	0.000	0.000	0.000	0.000
100	A	102	GLN	0	-0.014	-0.001	18.510	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.059	0.036	14.938	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.023	0.000	15.261	-0.078	-0.078	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.017	0.003	10.987	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.008	-0.018	15.522	0.073	0.073	0.000	0.000	0.000	0.000
105	A	107	ASN	0	0.027	0.008	16.789	-0.135	-0.135	0.000	0.000	0.000	0.000
106	A	108	PHE	0	0.027	-0.008	16.218	0.049	0.049	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.868	-0.907	18.203	-0.363	-0.363	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.028	0.005	21.216	0.042	0.042	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.063	-0.031	21.780	0.038	0.038	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.036	0.007	23.593	0.004	0.004	0.000	0.000	0.000	0.000
111	A	113	GLN	0	-0.015	-0.014	25.193	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.022	0.032	20.073	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	115	SER	0	0.006	0.011	23.497	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	SER	0	0.030	-0.027	22.096	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.051	-0.016	21.610	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.048	0.004	20.860	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.022	0.000	16.886	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	120	CYS	0	-0.067	0.002	12.208	-0.234	-0.234	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.874	-0.956	16.322	-0.491	-0.491	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.929	-0.974	10.894	-1.173	-1.173	0.000	0.000	0.000	0.000
121	A	124	LEU	0	-0.026	-0.005	12.299	0.160	0.160	0.000	0.000	0.000	0.000
122	A	125	VAL	0	0.012	-0.018	12.228	-0.206	-0.206	0.000	0.000	0.000	0.000
123	A	126	HIS	0	0.064	0.045	14.463	0.091	0.091	0.000	0.000	0.000	0.000
124	A	127	ASN	0	0.006	-0.025	15.926	0.039	0.039	0.000	0.000	0.000	0.000
125	A	128	GLY	0	-0.011	0.002	19.463	0.036	0.036	0.000	0.000	0.000	0.000
126	A	129	PHE	0	0.014	-0.014	15.186	0.037	0.037	0.000	0.000	0.000	0.000
127	A	130	ILE	0	0.056	0.041	18.253	0.022	0.022	0.000	0.000	0.000	0.000
128	A	131	GLN	0	-0.031	-0.012	20.720	0.020	0.020	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.018	-0.025	21.636	0.016	0.016	0.000	0.000	0.000	0.000
130	A	133	TYR	0	-0.050	-0.029	21.073	0.024	0.024	0.000	0.000	0.000	0.000
131	A	134	GLN	0	0.037	0.013	23.063	0.022	0.022	0.000	0.000	0.000	0.000
132	A	135	ASN	0	-0.047	-0.025	26.005	0.025	0.025	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.025	-0.001	25.317	0.017	0.017	0.000	0.000	0.000	0.000
134	A	137	TYR	0	-0.016	0.005	26.950	0.018	0.018	0.000	0.000	0.000	0.000
135	A	138	ASN	0	-0.017	-0.021	28.661	0.013	0.013	0.000	0.000	0.000	0.000
136	A	139	GLN	0	-0.071	-0.034	30.530	0.023	0.023	0.000	0.000	0.000	0.000
137	A	140	ILE	0	-0.047	-0.024	29.615	0.012	0.012	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.016	0.010	30.302	0.003	0.003	0.000	0.000	0.000	0.000
139	A	142	PRO	0	0.038	0.020	31.107	0.006	0.006	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.823	0.898	34.739	0.094	0.094	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.017	0.008	28.411	0.008	0.008	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.877	-0.940	31.301	-0.152	-0.152	0.000	0.000	0.000	0.000
143	A	146	SER	0	-0.060	-0.031	33.619	0.008	0.008	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.014	-0.021	34.519	0.007	0.007	0.000	0.000	0.000	0.000
145	A	148	ILE	0	-0.015	-0.018	29.796	0.006	0.006	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.958	-0.969	34.049	-0.091	-0.091	0.000	0.000	0.000	0.000
147	A	150	GLN	0	-0.101	-0.038	37.312	0.004	0.004	0.000	0.000	0.000	0.000
148	A	151	TYR	0	-0.071	-0.049	35.603	0.009	0.009	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.046	0.029	34.585	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.932	-0.966	33.485	-0.060	-0.060	0.000	0.000	0.000	0.000
151	A	154	TYR	0	-0.109	-0.053	32.774	0.008	0.008	0.000	0.000	0.000	0.000
152	A	155	GLN	0	0.040	0.034	24.973	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	156	ILE	0	0.030	0.016	26.338	0.004	0.004	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.043	-0.021	24.409	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	158	VAL	0	-0.001	0.002	22.258	0.004	0.004	0.000	0.000	0.000	0.000
156	A	159	THR	0	-0.046	-0.048	22.180	0.006	0.006	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.066	0.027	22.449	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	161	HIS	0	0.028	0.017	21.367	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	162	SER	0	-0.032	-0.023	20.251	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.011	0.001	19.534	-0.036	-0.036	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.032	0.010	20.740	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.010	0.013	19.067	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.003	-0.008	16.604	-0.035	-0.035	0.000	0.000	0.000	0.000
164	A	167	ALA	0	0.009	0.005	17.590	-0.041	-0.041	0.000	0.000	0.000	0.000
165	A	168	ALA	0	-0.014	-0.009	20.317	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	169	LEU	0	0.001	0.000	12.718	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.027	-0.001	15.837	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	171	PHE	0	0.042	-0.001	18.511	0.010	0.010	0.000	0.000	0.000	0.000
169	A	172	GLY	0	0.005	0.000	19.736	0.021	0.021	0.000	0.000	0.000	0.000
170	A	173	ILE	0	-0.003	-0.015	15.407	0.014	0.014	0.000	0.000	0.000	0.000
171	A	174	ASN	0	0.040	0.020	18.716	0.020	0.020	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.030	-0.004	22.193	0.019	0.019	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.866	0.931	18.181	0.237	0.237	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.030	-0.012	19.330	0.002	0.002	0.000	0.000	0.000	0.000
175	A	178	ASN	0	-0.096	-0.048	21.842	0.015	0.015	0.000	0.000	0.000	0.000
176	A	179	GLY	0	-0.006	0.004	24.886	0.019	0.019	0.000	0.000	0.000	0.000
177	A	180	HIS	0	0.025	0.029	25.563	0.028	0.028	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.839	-0.927	21.970	-0.147	-0.147	0.000	0.000	0.000	0.000
179	A	182	PRO	0	-0.059	-0.011	20.887	0.020	0.020	0.000	0.000	0.000	0.000
180	A	183	LEU	0	-0.028	-0.016	20.030	0.000	0.000	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.004	0.006	17.339	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	185	VAL	0	-0.018	-0.008	17.957	0.024	0.024	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.007	-0.002	15.727	0.015	0.015	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.019	0.006	18.144	0.040	0.040	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.044	0.018	17.688	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	189	GLN	0	-0.006	0.008	13.114	0.027	0.027	0.000	0.000	0.000	0.000
187	A	190	PRO	0	0.014	0.017	14.363	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.027	-0.018	8.279	-0.052	-0.052	0.000	0.000	0.000	0.000
189	A	192	VAL	0	-0.001	-0.006	11.201	0.080	0.080	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.073	0.025	10.420	0.178	0.178	0.000	0.000	0.000	0.000
191	A	194	ASN	0	0.045	0.034	7.872	-0.319	-0.319	0.000	0.000	0.000	0.000
192	A	195	ALA	0	0.022	0.006	4.698	-0.348	-0.246	-0.001	-0.007	-0.094	0.000
193	A	196	GLY	0	0.044	0.035	5.949	0.065	0.065	0.000	0.000	0.000	0.000
194	A	197	PHE	0	0.012	-0.011	9.406	0.210	0.210	0.000	0.000	0.000	0.000
195	A	198	ALA	0	-0.028	-0.007	5.587	0.279	0.279	0.000	0.000	0.000	0.000
196	A	199	ASN	0	0.023	-0.006	4.260	-0.115	0.197	-0.001	-0.021	-0.289	0.000
197	A	200	TRP	0	-0.019	0.006	7.338	0.390	0.390	0.000	0.000	0.000	0.000
198	A	201	VAL	0	0.034	0.009	10.285	0.232	0.232	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.767	-0.847	5.807	-0.870	-0.870	0.000	0.000	0.000	0.000
200	A	203	LYS	1	0.842	0.915	9.357	1.359	1.359	0.000	0.000	0.000	0.000
201	A	204	LEU	0	-0.017	-0.007	11.725	0.143	0.143	0.000	0.000	0.000	0.000
202	A	205	PHE	0	-0.046	-0.040	13.029	0.092	0.092	0.000	0.000	0.000	0.000
203	A	206	PHE	0	-0.037	-0.021	9.845	0.164	0.164	0.000	0.000	0.000	0.000
204	A	207	GLY	0	-0.003	0.017	12.288	0.078	0.078	0.000	0.000	0.000	0.000
205	A	208	GLN	0	-0.073	-0.039	8.287	-0.046	-0.046	0.000	0.000	0.000	0.000
206	A	209	GLU	-1	-0.816	-0.905	5.749	-1.614	-1.614	0.000	0.000	0.000	0.000
207	A	210	ASN	0	-0.039	-0.017	1.822	-9.924	-13.572	13.905	-5.608	-4.649	-0.048
208	A	211	PRO	0	0.012	0.023	3.554	0.210	0.282	0.011	-0.017	-0.066	0.000
209	A	212	ASP	-1	-0.842	-0.917	6.707	1.552	1.552	0.000	0.000	0.000	0.000
210	A	213	VAL	0	-0.043	-0.025	7.769	-0.322	-0.322	0.000	0.000	0.000	0.000
211	A	214	SER	0	0.020	0.011	10.543	-0.156	-0.156	0.000	0.000	0.000	0.000
212	A	215	LYS	1	0.853	0.908	12.596	-0.576	-0.576	0.000	0.000	0.000	0.000
213	A	216	VAL	0	0.035	0.034	15.953	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.078	-0.066	17.476	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	218	LYS	1	0.910	0.941	19.282	-0.131	-0.131	0.000	0.000	0.000	0.000
216	A	219	ASP	-1	-0.837	-0.897	18.206	0.051	0.051	0.000	0.000	0.000	0.000
217	A	220	ARG	1	0.856	0.942	12.647	-0.348	-0.348	0.000	0.000	0.000	0.000
218	A	221	LYS	1	0.848	0.913	16.901	0.073	0.073	0.000	0.000	0.000	0.000
219	A	222	LEU	0	0.014	0.026	11.997	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	223	TYR	0	0.009	-0.015	14.483	0.111	0.111	0.000	0.000	0.000	0.000
221	A	224	ARG	1	0.903	0.960	8.942	0.247	0.247	0.000	0.000	0.000	0.000
222	A	225	ILE	0	-0.014	-0.018	14.244	0.090	0.090	0.000	0.000	0.000	0.000
223	A	226	THR	0	-0.009	-0.029	13.426	-0.052	-0.052	0.000	0.000	0.000	0.000
224	A	227	HIS	1	0.849	0.918	16.648	-0.052	-0.052	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.925	0.977	18.678	-0.221	-0.221	0.000	0.000	0.000	0.000
226	A	229	GLY	0	-0.035	-0.031	19.368	-0.023	-0.023	0.000	0.000	0.000	0.000
227	A	230	ASP	-1	-0.827	-0.879	18.435	-0.071	-0.071	0.000	0.000	0.000	0.000
228	A	231	ILE	0	0.012	0.006	16.613	0.009	0.009	0.000	0.000	0.000	0.000
229	A	232	VAL	0	0.042	0.020	15.964	-0.034	-0.034	0.000	0.000	0.000	0.000
230	A	233	PRO	0	-0.027	0.002	13.561	-0.074	-0.074	0.000	0.000	0.000	0.000
231	A	234	GLN	0	-0.016	-0.014	11.463	-0.086	-0.086	0.000	0.000	0.000	0.000
232	A	235	VAL	0	-0.042	0.014	11.882	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	236	PRO	0	0.000	-0.011	12.034	-0.042	-0.042	0.000	0.000	0.000	0.000
234	A	237	PHE	0	0.022	-0.007	11.040	-0.083	-0.083	0.000	0.000	0.000	0.000
235	A	238	TRP	0	-0.066	-0.022	10.639	0.083	0.083	0.000	0.000	0.000	0.000
236	A	239	ASP	-1	-0.860	-0.932	7.618	-0.148	-0.148	0.000	0.000	0.000	0.000
237	A	240	GLY	0	-0.058	-0.017	6.215	-0.424	-0.424	0.000	0.000	0.000	0.000
238	A	241	TYR	0	-0.052	-0.053	7.354	-0.423	-0.423	0.000	0.000	0.000	0.000
239	A	242	GLN	0	0.009	0.003	2.048	-6.820	-8.411	9.410	-2.973	-4.846	-0.023
240	A	243	HIS	0	-0.041	-0.017	5.433	0.493	0.493	0.000	0.000	0.000	0.000
241	A	244	CYS	0	-0.005	0.020	5.289	-1.097	-1.097	0.000	0.000	0.000	0.000
242	A	245	SER	0	-0.038	-0.051	5.416	0.946	0.946	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.049	0.003	7.383	-0.198	-0.198	0.000	0.000	0.000	0.000
244	A	247	GLU	-1	-0.799	-0.894	9.463	0.112	0.112	0.000	0.000	0.000	0.000
245	A	248	VAL	0	-0.019	0.000	11.374	0.123	0.123	0.000	0.000	0.000	0.000
246	A	249	PHE	0	0.036	0.022	14.420	-0.060	-0.060	0.000	0.000	0.000	0.000
247	A	250	ILE	0	-0.017	0.001	16.263	0.009	0.009	0.000	0.000	0.000	0.000
248	A	251	ASP	-1	-0.863	-0.945	18.927	0.287	0.287	0.000	0.000	0.000	0.000
249	A	252	TRP	0	-0.004	-0.022	20.565	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	253	PRO	0	-0.009	-0.008	24.010	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	254	LEU	0	-0.039	-0.004	26.222	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	255	ILE	0	0.028	0.019	26.679	0.009	0.009	0.000	0.000	0.000	0.000
253	A	256	HIS	1	0.796	0.893	28.521	-0.047	-0.047	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.052	0.046	24.104	0.001	0.001	0.000	0.000	0.000	0.000
255	A	258	PRO	0	0.037	0.038	26.354	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.003	-0.003	24.468	0.013	0.013	0.000	0.000	0.000	0.000
257	A	260	SER	0	0.002	-0.006	23.573	0.009	0.009	0.000	0.000	0.000	0.000
258	A	261	ASN	0	-0.055	-0.041	22.053	0.018	0.018	0.000	0.000	0.000	0.000
259	A	262	VAL	0	-0.028	0.008	19.666	0.005	0.005	0.000	0.000	0.000	0.000
260	A	263	VAL	0	-0.010	-0.006	14.817	0.010	0.010	0.000	0.000	0.000	0.000
261	A	264	MET	0	-0.037	0.002	13.502	-0.028	-0.028	0.000	0.000	0.000	0.000
262	A	265	CYS	0	-0.092	-0.048	10.275	-0.028	-0.028	0.000	0.000	0.000	0.000
263	A	266	GLN	0	0.012	0.015	6.183	0.122	0.122	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.013	0.010	3.611	-0.006	0.547	0.045	-0.293	-0.304	0.002
265	A	268	GLN	0	-0.046	-0.044	2.451	-10.639	-6.803	2.349	-2.088	-4.098	-0.019
266	A	269	SER	0	-0.027	-0.014	4.288	-0.920	-0.526	0.000	-0.055	-0.339	0.000
267	A	270	ASN	0	0.045	0.004	5.948	0.393	0.393	0.000	0.000	0.000	0.000
268	A	271	LYS	1	0.951	0.973	8.714	-1.049	-1.049	0.000	0.000	0.000	0.000
269	A	272	GLN	0	-0.016	-0.007	11.757	-0.142	-0.142	0.000	0.000	0.000	0.000
270	A	274	SER	0	0.032	0.017	12.210	-0.060	-0.060	0.000	0.000	0.000	0.000
271	A	275	ALA	0	-0.032	-0.017	9.466	-0.077	-0.077	0.000	0.000	0.000	0.000
272	A	276	GLY	0	-0.013	0.008	11.475	0.052	0.052	0.000	0.000	0.000	0.000
273	A	277	ASN	0	-0.044	-0.005	14.581	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	278	THR	0	0.035	0.018	16.593	-0.018	-0.018	0.000	0.000	0.000	0.000
275	A	279	LEU	0	0.015	-0.008	19.241	-0.026	-0.026	0.000	0.000	0.000	0.000
276	A	280	LEU	0	0.026	0.002	21.791	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	281	GLN	0	-0.027	-0.014	21.448	-0.024	-0.024	0.000	0.000	0.000	0.000
278	A	282	GLN	0	-0.015	0.008	17.180	-0.025	-0.025	0.000	0.000	0.000	0.000
279	A	283	VAL	0	0.022	0.018	22.132	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	284	ASN	0	-0.013	-0.008	25.772	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	285	VAL	0	0.000	-0.001	22.458	0.000	0.000	0.000	0.000	0.000	0.000
282	A	286	ILE	0	0.063	0.033	23.591	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	287	GLY	0	0.014	0.003	25.795	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	288	ASN	0	-0.031	-0.025	22.460	0.005	0.005	0.000	0.000	0.000	0.000
285	A	289	HIS	0	-0.018	0.012	19.976	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	290	LEU	0	0.039	0.028	22.902	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	291	GLN	0	-0.049	-0.016	25.255	0.004	0.004	0.000	0.000	0.000	0.000
288	A	292	TYR	0	0.028	-0.001	18.940	0.024	0.024	0.000	0.000	0.000	0.000
289	A	293	PHE	0	0.020	0.030	21.620	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	294	VAL	0	-0.032	-0.041	26.448	0.005	0.005	0.000	0.000	0.000	0.000
291	A	295	THR	0	-0.016	-0.014	27.835	0.002	0.002	0.000	0.000	0.000	0.000
292	A	296	GLU	-1	-0.845	-0.957	25.006	-0.033	-0.033	0.000	0.000	0.000	0.000
293	A	297	GLY	0	0.009	0.007	28.165	0.001	0.001	0.000	0.000	0.000	0.000
294	A	298	VAL	0	-0.047	-0.025	29.670	0.001	0.001	0.000	0.000	0.000	0.000
295	A	300	GLY	0	-0.003	0.013	35.626	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:TYR)