FMO DATABASE

FMODB ID: KG773

Calculation Name: 1SEF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SEF

Chain ID: A

ChEMBL ID:

UniProt ID: Q82ZQ3

Base Structure: X-ray

Registration Date: 2023-09-20

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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3344013.28031
FMO2-HF: Nuclear repulsion	3244938.162737
FMO2-HF: Total energy	-99075.117573
FMO2-MP2: Total energy	-99364.603897

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:15:LYN)

Summations of interaction energy for fragment #1(A:15:LYN)

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.
-10.604	-6.068	0.589	-2.253	-2.872	-0.007

Interaction energy analysis for fragmet #1(A:15:LYN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / 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	17	LEU	0	-0.039	-0.027	2.688	-6.543	-2.282	0.590	-2.234	-2.617	-0.007
4	A	18	LEU	0	0.005	-0.002	4.180	-0.514	-0.239	-0.001	-0.019	-0.255	0.000
5	A	19	THR	0	-0.038	-0.016	6.202	0.592	0.592	0.000	0.000	0.000	0.000
6	A	20	SER	0	0.037	0.005	8.009	-0.196	-0.196	0.000	0.000	0.000	0.000
7	A	21	ARG	1	0.776	0.860	10.743	0.846	0.846	0.000	0.000	0.000	0.000
8	A	22	ALA	0	0.003	0.010	13.656	0.092	0.092	0.000	0.000	0.000	0.000
9	A	23	VAL	0	-0.027	-0.002	15.539	0.017	0.017	0.000	0.000	0.000	0.000
10	A	24	ILE	0	-0.025	-0.015	16.807	0.027	0.027	0.000	0.000	0.000	0.000
11	A	25	LYS	1	0.839	0.937	20.890	0.303	0.303	0.000	0.000	0.000	0.000
12	A	26	LYS	1	0.893	0.925	23.026	0.276	0.276	0.000	0.000	0.000	0.000
13	A	27	ASP	-1	-0.916	-0.958	26.607	-0.193	-0.193	0.000	0.000	0.000	0.000
14	A	28	ASN	0	-0.050	-0.013	27.733	0.009	0.009	0.000	0.000	0.000	0.000
15	A	29	TYR	0	0.052	0.013	23.293	0.015	0.015	0.000	0.000	0.000	0.000
16	A	30	ALA	0	-0.036	-0.030	21.436	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	31	ILE	0	0.031	0.042	18.190	0.017	0.017	0.000	0.000	0.000	0.000
18	A	32	ILE	0	-0.026	-0.042	16.448	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	33	PRO	0	0.044	0.027	12.990	0.027	0.027	0.000	0.000	0.000	0.000
20	A	34	HIS	0	0.074	0.024	12.517	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	35	ASP	-1	-0.924	-0.961	8.409	-1.542	-1.542	0.000	0.000	0.000	0.000
22	A	36	GLY	0	-0.077	-0.027	8.850	-0.173	-0.173	0.000	0.000	0.000	0.000
23	A	37	LEU	0	-0.065	-0.016	11.010	0.130	0.130	0.000	0.000	0.000	0.000
24	A	38	VAL	0	0.000	-0.002	11.727	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	39	GLN	0	-0.047	-0.021	13.819	0.023	0.023	0.000	0.000	0.000	0.000
26	A	40	ASN	0	-0.030	-0.010	16.636	0.006	0.006	0.000	0.000	0.000	0.000
27	A	41	ALA	0	0.025	0.012	19.995	0.010	0.010	0.000	0.000	0.000	0.000
28	A	42	VAL	0	-0.011	-0.003	22.857	0.011	0.011	0.000	0.000	0.000	0.000
29	A	43	PRO	0	-0.002	-0.024	25.521	0.009	0.009	0.000	0.000	0.000	0.000
30	A	44	GLY	0	0.023	0.003	28.958	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	45	PHE	0	-0.005	0.014	25.386	0.002	0.002	0.000	0.000	0.000	0.000
32	A	46	GLU	-1	-0.907	-0.932	26.117	-0.057	-0.057	0.000	0.000	0.000	0.000
33	A	47	ASN	0	-0.035	-0.036	23.531	0.003	0.003	0.000	0.000	0.000	0.000
34	A	48	VAL	0	-0.003	-0.006	22.560	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	49	ASP	-1	-0.805	-0.833	17.145	-0.247	-0.247	0.000	0.000	0.000	0.000
36	A	50	ILE	0	-0.025	-0.018	19.256	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	51	SER	0	0.017	-0.001	16.596	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	52	ILE	0	-0.089	-0.064	19.175	0.019	0.019	0.000	0.000	0.000	0.000
39	A	53	LEU	0	-0.008	0.007	18.590	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	54	GLY	0	0.037	0.033	21.795	0.003	0.003	0.000	0.000	0.000	0.000
41	A	55	SER	0	-0.021	-0.034	24.596	0.020	0.020	0.000	0.000	0.000	0.000
42	A	56	PRO	0	0.087	0.038	27.163	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	57	LYS	1	0.882	0.947	25.920	0.183	0.183	0.000	0.000	0.000	0.000
44	A	58	LEU	0	-0.051	-0.027	22.515	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	59	GLY	0	0.096	0.043	26.102	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	60	ALA	0	-0.050	0.010	28.303	0.007	0.007	0.000	0.000	0.000	0.000
47	A	61	THR	0	-0.097	-0.085	30.192	0.009	0.009	0.000	0.000	0.000	0.000
48	A	62	PHE	0	-0.038	-0.027	27.976	0.012	0.012	0.000	0.000	0.000	0.000
49	A	63	VAL	0	-0.066	-0.043	26.693	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	64	ASP	-1	-0.769	-0.858	25.037	-0.260	-0.260	0.000	0.000	0.000	0.000
51	A	65	TYR	0	-0.009	-0.028	23.027	0.001	0.001	0.000	0.000	0.000	0.000
52	A	66	ILE	0	0.039	0.047	18.516	0.016	0.016	0.000	0.000	0.000	0.000
53	A	67	ALA	0	-0.017	-0.028	20.530	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	68	THR	0	0.037	0.007	18.871	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	69	PHE	0	-0.098	-0.049	21.114	0.019	0.019	0.000	0.000	0.000	0.000
56	A	70	HIS	1	0.819	0.876	18.386	0.209	0.209	0.000	0.000	0.000	0.000
57	A	71	LYS	1	0.912	0.940	23.625	0.038	0.038	0.000	0.000	0.000	0.000
58	A	72	ASN	0	-0.063	-0.041	26.663	0.004	0.004	0.000	0.000	0.000	0.000
59	A	73	GLY	0	0.049	0.047	26.374	0.005	0.005	0.000	0.000	0.000	0.000
60	A	74	GLN	0	-0.054	-0.051	27.164	0.005	0.005	0.000	0.000	0.000	0.000
61	A	75	GLN	0	-0.011	0.016	28.748	0.002	0.002	0.000	0.000	0.000	0.000
62	A	76	THR	0	0.033	-0.014	30.773	0.002	0.002	0.000	0.000	0.000	0.000
63	A	77	THR	0	-0.040	-0.027	33.153	0.004	0.004	0.000	0.000	0.000	0.000
64	A	78	GLY	0	0.009	-0.001	34.475	0.004	0.004	0.000	0.000	0.000	0.000
65	A	79	PHE	0	-0.056	-0.048	29.066	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	80	GLY	0	0.009	0.006	33.492	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	81	GLY	0	0.052	0.036	35.659	0.006	0.006	0.000	0.000	0.000	0.000
68	A	82	ASP	-1	-0.859	-0.924	38.845	-0.081	-0.081	0.000	0.000	0.000	0.000
69	A	83	GLY	0	0.000	-0.008	40.888	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	84	ILE	0	-0.087	-0.054	34.619	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	85	GLN	0	-0.002	0.035	37.342	0.007	0.007	0.000	0.000	0.000	0.000
72	A	86	THR	0	-0.017	-0.032	33.230	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	87	LEU	0	-0.006	0.006	32.534	0.008	0.008	0.000	0.000	0.000	0.000
74	A	88	VAL	0	-0.007	0.007	29.195	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	89	TYR	0	0.061	0.021	27.959	0.013	0.013	0.000	0.000	0.000	0.000
76	A	90	VAL	0	-0.008	-0.004	28.178	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	91	ILE	0	-0.039	-0.020	23.405	0.005	0.005	0.000	0.000	0.000	0.000
78	A	92	ASP	-1	-0.851	-0.938	24.393	-0.198	-0.198	0.000	0.000	0.000	0.000
79	A	93	GLY	0	0.014	0.006	26.321	0.000	0.000	0.000	0.000	0.000	0.000
80	A	94	ARG	1	0.757	0.867	28.143	0.108	0.108	0.000	0.000	0.000	0.000
81	A	95	LEU	0	0.017	0.022	29.240	0.000	0.000	0.000	0.000	0.000	0.000
82	A	96	ARG	1	0.839	0.914	31.749	0.081	0.081	0.000	0.000	0.000	0.000
83	A	97	VAL	0	0.015	-0.001	33.387	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	98	SER	0	0.016	-0.018	35.812	0.007	0.007	0.000	0.000	0.000	0.000
85	A	99	ASP	-1	-0.733	-0.841	38.246	-0.076	-0.076	0.000	0.000	0.000	0.000
86	A	100	GLY	0	-0.041	-0.018	40.867	0.003	0.003	0.000	0.000	0.000	0.000
87	A	101	GLN	0	-0.099	-0.045	42.505	0.008	0.008	0.000	0.000	0.000	0.000
88	A	102	GLU	-1	-0.881	-0.924	43.365	-0.070	-0.070	0.000	0.000	0.000	0.000
89	A	103	THR	0	-0.037	-0.029	38.954	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	104	HIS	0	0.006	-0.002	38.551	0.001	0.001	0.000	0.000	0.000	0.000
91	A	105	GLU	-1	-0.815	-0.885	35.976	-0.085	-0.085	0.000	0.000	0.000	0.000
92	A	106	LEU	0	-0.035	-0.009	33.541	0.000	0.000	0.000	0.000	0.000	0.000
93	A	107	GLU	-1	-0.806	-0.896	32.844	-0.101	-0.101	0.000	0.000	0.000	0.000
94	A	108	ALA	0	0.055	0.027	29.574	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	109	GLY	0	0.020	0.017	30.731	0.007	0.007	0.000	0.000	0.000	0.000
96	A	110	GLY	0	0.008	0.000	32.506	0.007	0.007	0.000	0.000	0.000	0.000
97	A	111	TYR	0	-0.046	-0.041	32.719	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	112	ALA	0	0.005	-0.006	34.575	0.011	0.011	0.000	0.000	0.000	0.000
99	A	113	TYR	0	-0.034	-0.039	35.449	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	114	PHE	0	-0.017	-0.033	37.493	0.008	0.008	0.000	0.000	0.000	0.000
101	A	115	THR	0	0.052	-0.008	39.062	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	116	PRO	0	-0.009	-0.007	40.283	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	117	GLU	-1	-0.888	-0.925	41.356	-0.079	-0.079	0.000	0.000	0.000	0.000
104	A	118	MET	0	-0.068	-0.003	40.632	0.002	0.002	0.000	0.000	0.000	0.000
105	A	119	LYS	1	0.826	0.912	37.691	0.079	0.079	0.000	0.000	0.000	0.000
106	A	120	MET	0	0.002	0.006	33.753	0.000	0.000	0.000	0.000	0.000	0.000
107	A	121	TYR	0	-0.049	0.004	34.579	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	122	LEU	0	-0.017	-0.016	29.603	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	123	ALA	0	0.028	0.004	31.084	0.006	0.006	0.000	0.000	0.000	0.000
110	A	124	ASN	0	0.017	0.016	26.515	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	125	ALA	0	-0.035	-0.020	29.887	0.011	0.011	0.000	0.000	0.000	0.000
112	A	126	GLN	0	-0.086	-0.047	28.528	0.011	0.011	0.000	0.000	0.000	0.000
113	A	127	GLU	-1	-0.885	-0.933	28.577	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	128	ALA	0	-0.020	-0.008	25.264	0.000	0.000	0.000	0.000	0.000	0.000
115	A	129	ASP	-1	-0.774	-0.883	20.066	-0.188	-0.188	0.000	0.000	0.000	0.000
116	A	130	THR	0	-0.040	-0.012	23.555	0.006	0.006	0.000	0.000	0.000	0.000
117	A	131	GLU	-1	-0.809	-0.863	19.294	-0.358	-0.358	0.000	0.000	0.000	0.000
118	A	132	VAL	0	-0.018	-0.021	23.485	0.017	0.017	0.000	0.000	0.000	0.000
119	A	133	PHE	0	0.018	0.017	23.970	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	134	LEU	0	-0.037	-0.026	25.693	0.025	0.025	0.000	0.000	0.000	0.000
121	A	135	TYR	0	0.079	0.027	27.302	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	136	LYS	1	0.886	0.955	29.981	0.166	0.166	0.000	0.000	0.000	0.000
123	A	137	LYS	1	0.926	0.954	32.364	0.120	0.120	0.000	0.000	0.000	0.000
124	A	138	ARG	1	0.857	0.936	35.120	0.109	0.109	0.000	0.000	0.000	0.000
125	A	139	TYR	0	-0.012	-0.009	38.138	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	140	GLN	0	-0.030	-0.006	41.128	0.000	0.000	0.000	0.000	0.000	0.000
127	A	141	PRO	0	-0.008	-0.008	43.583	0.000	0.000	0.000	0.000	0.000	0.000
128	A	142	LEU	0	0.033	0.018	47.096	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	143	ALA	0	-0.009	-0.012	49.808	0.002	0.002	0.000	0.000	0.000	0.000
130	A	144	GLY	0	-0.034	-0.024	53.503	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	145	HIS	0	-0.036	-0.004	49.617	0.000	0.000	0.000	0.000	0.000	0.000
132	A	146	GLN	0	-0.048	-0.028	48.374	0.003	0.003	0.000	0.000	0.000	0.000
133	A	147	PRO	0	-0.001	0.034	43.651	0.000	0.000	0.000	0.000	0.000	0.000
134	A	148	TYR	0	-0.029	-0.033	45.077	0.003	0.003	0.000	0.000	0.000	0.000
135	A	149	LYS	1	0.783	0.857	40.961	0.077	0.077	0.000	0.000	0.000	0.000
136	A	150	VAL	0	-0.015	0.003	40.656	0.003	0.003	0.000	0.000	0.000	0.000
137	A	151	VAL	0	-0.014	-0.009	38.617	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	152	GLY	0	0.009	0.012	38.484	0.006	0.006	0.000	0.000	0.000	0.000
139	A	153	SER	0	-0.033	-0.047	36.684	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	154	ILE	0	0.031	0.015	33.900	0.004	0.004	0.000	0.000	0.000	0.000
141	A	155	HIS	0	-0.038	-0.018	33.161	0.003	0.003	0.000	0.000	0.000	0.000
142	A	156	ASP	-1	-0.924	-0.927	38.114	-0.094	-0.094	0.000	0.000	0.000	0.000
143	A	157	GLN	0	-0.079	-0.049	39.193	0.000	0.000	0.000	0.000	0.000	0.000
144	A	158	GLN	0	-0.001	0.004	40.669	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	159	PRO	0	-0.028	0.000	38.379	0.002	0.002	0.000	0.000	0.000	0.000
146	A	160	GLU	-1	-0.833	-0.911	40.495	-0.111	-0.111	0.000	0.000	0.000	0.000
147	A	161	GLU	-1	-0.881	-0.942	40.262	-0.116	-0.116	0.000	0.000	0.000	0.000
148	A	162	TYR	0	-0.021	-0.016	36.743	0.005	0.005	0.000	0.000	0.000	0.000
149	A	163	GLU	-1	-0.836	-0.936	38.836	-0.150	-0.150	0.000	0.000	0.000	0.000
150	A	164	GLY	0	-0.045	-0.019	42.284	0.003	0.003	0.000	0.000	0.000	0.000
151	A	165	MET	0	-0.081	-0.027	37.878	0.004	0.004	0.000	0.000	0.000	0.000
152	A	166	THR	0	0.017	-0.005	41.093	0.000	0.000	0.000	0.000	0.000	0.000
153	A	167	ASP	-1	-0.969	-0.982	36.557	-0.150	-0.150	0.000	0.000	0.000	0.000
154	A	168	VAL	0	-0.002	0.004	34.468	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	169	LEU	0	-0.010	0.007	35.587	0.009	0.009	0.000	0.000	0.000	0.000
156	A	170	LEU	0	-0.013	-0.012	35.520	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	171	TRP	0	0.013	0.015	34.296	0.006	0.006	0.000	0.000	0.000	0.000
158	A	172	SER	0	-0.036	-0.036	36.674	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	173	LEU	0	-0.006	0.006	33.589	0.006	0.006	0.000	0.000	0.000	0.000
160	A	174	LEU	0	-0.008	0.013	37.810	0.006	0.006	0.000	0.000	0.000	0.000
161	A	175	PRO	0	0.031	0.026	40.711	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	176	LYS	1	0.782	0.885	42.213	0.112	0.112	0.000	0.000	0.000	0.000
163	A	177	GLU	-1	-0.859	-0.941	44.963	-0.082	-0.082	0.000	0.000	0.000	0.000
164	A	178	PHE	0	-0.007	-0.009	46.038	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	179	ASP	-1	-0.790	-0.893	47.525	-0.078	-0.078	0.000	0.000	0.000	0.000
166	A	180	PHE	0	-0.035	-0.019	41.908	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	181	ASP	-1	-0.730	-0.839	40.610	-0.115	-0.115	0.000	0.000	0.000	0.000
168	A	182	MET	0	-0.007	-0.004	36.111	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	183	ASN	0	-0.046	-0.032	37.181	0.003	0.003	0.000	0.000	0.000	0.000
170	A	184	MET	0	0.009	0.022	29.917	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	185	HIS	0	0.015	0.013	33.412	0.013	0.013	0.000	0.000	0.000	0.000
172	A	186	ILE	0	0.029	0.013	30.539	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	187	LEU	0	-0.020	0.013	31.357	0.012	0.012	0.000	0.000	0.000	0.000
174	A	188	SER	0	-0.002	-0.006	30.754	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	189	PHE	0	-0.006	-0.006	30.408	0.011	0.011	0.000	0.000	0.000	0.000
176	A	190	GLU	-1	-0.891	-0.938	30.930	-0.177	-0.177	0.000	0.000	0.000	0.000
177	A	191	PRO	0	-0.033	-0.037	29.455	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	192	GLY	0	-0.067	-0.033	30.386	0.013	0.013	0.000	0.000	0.000	0.000
179	A	193	ALA	0	0.021	0.029	32.174	0.005	0.005	0.000	0.000	0.000	0.000
180	A	194	SER	0	-0.009	-0.027	32.359	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	195	HIS	0	0.012	0.023	31.277	0.007	0.007	0.000	0.000	0.000	0.000
182	A	196	ALA	0	-0.005	-0.007	35.873	0.001	0.001	0.000	0.000	0.000	0.000
183	A	197	TYR	0	-0.118	-0.057	38.385	0.005	0.005	0.000	0.000	0.000	0.000
184	A	198	ILE	0	-0.033	-0.010	34.264	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	199	GLU	-1	-0.842	-0.919	35.837	-0.162	-0.162	0.000	0.000	0.000	0.000
186	A	200	THR	0	-0.030	-0.034	35.894	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	201	HIS	1	0.817	0.912	34.844	0.182	0.182	0.000	0.000	0.000	0.000
188	A	202	VAL	0	0.022	0.008	37.393	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	203	GLN	0	0.007	0.010	37.115	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	204	GLU	-1	-0.768	-0.852	31.989	-0.188	-0.188	0.000	0.000	0.000	0.000
191	A	205	HIS	0	-0.051	-0.049	30.449	0.011	0.011	0.000	0.000	0.000	0.000
192	A	206	GLY	0	0.034	0.034	27.180	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	207	ALA	0	-0.041	-0.033	26.178	0.015	0.015	0.000	0.000	0.000	0.000
194	A	208	TYR	0	0.027	0.020	17.999	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	209	LEU	0	-0.029	-0.009	21.425	0.035	0.035	0.000	0.000	0.000	0.000
196	A	210	ILE	0	-0.005	-0.014	21.818	-0.028	-0.028	0.000	0.000	0.000	0.000
197	A	211	SER	0	-0.053	-0.045	23.457	0.002	0.002	0.000	0.000	0.000	0.000
198	A	212	GLY	0	0.024	0.029	23.310	0.003	0.003	0.000	0.000	0.000	0.000
199	A	213	GLN	0	-0.030	-0.028	18.152	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	214	GLY	0	0.047	0.018	22.713	0.038	0.038	0.000	0.000	0.000	0.000
201	A	215	MET	0	-0.080	-0.002	23.331	-0.043	-0.043	0.000	0.000	0.000	0.000
202	A	216	TYR	0	0.024	-0.021	24.771	0.027	0.027	0.000	0.000	0.000	0.000
203	A	217	ASN	0	-0.047	-0.012	26.207	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	218	LEU	0	0.037	-0.005	24.811	0.005	0.005	0.000	0.000	0.000	0.000
205	A	219	ASP	-1	-0.854	-0.945	27.982	-0.237	-0.237	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.060	-0.035	30.505	0.005	0.005	0.000	0.000	0.000	0.000
207	A	221	GLU	-1	-0.930	-0.943	25.151	-0.292	-0.292	0.000	0.000	0.000	0.000
208	A	222	TRP	0	-0.024	-0.016	26.505	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	223	TYR	0	0.026	0.014	20.730	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	224	PRO	0	0.005	-0.002	19.286	0.020	0.020	0.000	0.000	0.000	0.000
211	A	225	VAL	0	-0.062	-0.031	19.504	-0.044	-0.044	0.000	0.000	0.000	0.000
212	A	226	GLU	-1	-0.884	-0.952	14.994	-0.714	-0.714	0.000	0.000	0.000	0.000
213	A	227	LYS	1	0.865	0.921	19.287	0.357	0.357	0.000	0.000	0.000	0.000
214	A	228	GLY	0	0.014	0.005	17.027	-0.054	-0.054	0.000	0.000	0.000	0.000
215	A	229	ASP	-1	-0.763	-0.843	16.910	-0.686	-0.686	0.000	0.000	0.000	0.000
216	A	230	TYR	0	-0.076	-0.073	18.601	0.057	0.057	0.000	0.000	0.000	0.000
217	A	231	ILE	0	-0.002	-0.016	20.672	-0.028	-0.028	0.000	0.000	0.000	0.000
218	A	232	PHE	0	-0.052	-0.008	23.395	0.025	0.025	0.000	0.000	0.000	0.000
219	A	233	MET	0	-0.011	-0.012	25.752	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	234	SER	0	-0.027	-0.009	28.982	0.018	0.018	0.000	0.000	0.000	0.000
221	A	235	ALA	0	0.068	0.025	31.159	0.002	0.002	0.000	0.000	0.000	0.000
222	A	236	TYR	0	-0.065	-0.046	34.706	0.002	0.002	0.000	0.000	0.000	0.000
223	A	237	VAL	0	-0.013	0.024	29.807	0.002	0.002	0.000	0.000	0.000	0.000
224	A	238	PRO	0	-0.018	0.001	32.841	0.000	0.000	0.000	0.000	0.000	0.000
225	A	239	GLN	0	0.006	-0.007	31.088	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	240	ALA	0	0.018	0.010	30.946	0.016	0.016	0.000	0.000	0.000	0.000
227	A	241	ALA	0	-0.023	-0.006	28.211	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	242	TYR	0	0.009	0.022	28.874	0.015	0.015	0.000	0.000	0.000	0.000
229	A	243	ALA	0	0.017	0.018	27.808	-0.025	-0.025	0.000	0.000	0.000	0.000
230	A	244	VAL	0	-0.063	-0.041	23.857	0.014	0.014	0.000	0.000	0.000	0.000
231	A	245	GLY	0	0.050	0.032	24.468	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	246	ARG	1	0.905	0.922	25.266	0.201	0.201	0.000	0.000	0.000	0.000
233	A	247	GLU	-1	-0.919	-0.953	22.988	-0.230	-0.230	0.000	0.000	0.000	0.000
234	A	248	GLU	-1	-0.801	-0.882	22.539	-0.319	-0.319	0.000	0.000	0.000	0.000
235	A	249	PRO	0	0.030	0.032	26.942	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	250	LEU	0	-0.035	0.013	24.597	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	251	MET	0	0.007	-0.016	26.157	0.022	0.022	0.000	0.000	0.000	0.000
238	A	252	TYR	0	0.023	0.021	25.932	-0.028	-0.028	0.000	0.000	0.000	0.000
239	A	253	VAL	0	0.022	0.024	27.033	0.022	0.022	0.000	0.000	0.000	0.000
240	A	254	TYR	0	-0.021	-0.020	27.736	-0.017	-0.017	0.000	0.000	0.000	0.000
241	A	255	SER	0	0.043	0.016	30.018	0.015	0.015	0.000	0.000	0.000	0.000
242	A	256	LYS	1	0.887	0.938	32.292	0.141	0.141	0.000	0.000	0.000	0.000
243	A	257	ASP	-1	-0.865	-0.900	34.985	-0.144	-0.144	0.000	0.000	0.000	0.000
244	A	258	ALA	0	0.000	-0.039	37.647	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	259	ASN	0	-0.038	-0.020	41.091	0.002	0.002	0.000	0.000	0.000	0.000
246	A	260	ARG	1	0.798	0.890	43.393	0.101	0.101	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.936	-0.956	44.975	-0.088	-0.088	0.000	0.000	0.000	0.000
248	A	262	PRO	0	0.002	-0.009	43.008	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	263	GLU	-1	-0.855	-0.892	43.723	-0.080	-0.080	0.000	0.000	0.000	0.000
250	A	264	LEU	0	-0.145	-0.096	44.569	-0.003	-0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:15:LYN)