FMO DATABASE

FMODB ID: QV77Y

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	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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3343919.746751
FMO2-HF: Nuclear repulsion	3244846.075078
FMO2-HF: Total energy	-99073.671673
FMO2-MP2: Total energy	-99363.243936

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.
-8.041	-4.915	0.442	-1.4	-2.168	-0.008

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 : -0.020 / q_NPA : -0.016

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	-0.024	2.747	-5.079	-2.149	0.443	-1.392	-1.981	-0.008
4	A	18	LEU	0	0.003	-0.002	4.693	-0.149	0.047	-0.001	-0.008	-0.187	0.000
5	A	19	THR	0	-0.035	-0.012	6.356	0.345	0.345	0.000	0.000	0.000	0.000
6	A	20	SER	0	0.036	0.005	8.362	-0.177	-0.177	0.000	0.000	0.000	0.000
7	A	21	ARG	1	0.819	0.894	11.047	0.588	0.588	0.000	0.000	0.000	0.000
8	A	22	ALA	0	0.000	0.008	13.843	0.064	0.064	0.000	0.000	0.000	0.000
9	A	23	VAL	0	-0.035	-0.006	15.633	0.017	0.017	0.000	0.000	0.000	0.000
10	A	24	ILE	0	-0.023	-0.011	16.849	0.016	0.016	0.000	0.000	0.000	0.000
11	A	25	LYS	1	0.865	0.948	20.857	0.240	0.240	0.000	0.000	0.000	0.000
12	A	26	LYS	1	0.947	0.953	22.575	0.273	0.273	0.000	0.000	0.000	0.000
13	A	27	ASP	-1	-0.915	-0.951	26.469	-0.167	-0.167	0.000	0.000	0.000	0.000
14	A	28	ASN	0	-0.047	0.002	27.510	0.013	0.013	0.000	0.000	0.000	0.000
15	A	29	TYR	0	0.061	-0.013	23.612	0.009	0.009	0.000	0.000	0.000	0.000
16	A	30	ALA	0	-0.038	-0.030	21.325	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	31	ILE	0	0.038	0.045	17.891	0.013	0.013	0.000	0.000	0.000	0.000
18	A	32	ILE	0	-0.030	-0.043	16.463	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	33	PRO	0	0.020	0.010	12.906	0.015	0.015	0.000	0.000	0.000	0.000
20	A	34	HIS	0	0.085	0.035	12.364	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	35	ASP	-1	-0.907	-0.954	8.397	-1.320	-1.320	0.000	0.000	0.000	0.000
22	A	36	GLY	0	-0.096	-0.034	9.035	-0.193	-0.193	0.000	0.000	0.000	0.000
23	A	37	LEU	0	-0.064	-0.018	10.993	0.091	0.091	0.000	0.000	0.000	0.000
24	A	38	VAL	0	0.002	0.002	11.840	-0.074	-0.074	0.000	0.000	0.000	0.000
25	A	39	GLN	0	-0.032	-0.009	13.843	0.021	0.021	0.000	0.000	0.000	0.000
26	A	40	ASN	0	-0.018	-0.007	16.514	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	41	ALA	0	0.016	0.008	19.919	0.011	0.011	0.000	0.000	0.000	0.000
28	A	42	VAL	0	-0.017	-0.004	22.679	0.012	0.012	0.000	0.000	0.000	0.000
29	A	43	PRO	0	0.002	-0.022	25.406	0.008	0.008	0.000	0.000	0.000	0.000
30	A	44	GLY	0	0.025	0.000	28.789	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	45	PHE	0	-0.007	0.015	25.176	0.006	0.006	0.000	0.000	0.000	0.000
32	A	46	GLU	-1	-0.914	-0.949	25.730	-0.100	-0.100	0.000	0.000	0.000	0.000
33	A	47	ASN	0	-0.043	-0.030	23.153	0.002	0.002	0.000	0.000	0.000	0.000
34	A	48	VAL	0	-0.001	-0.010	22.293	0.003	0.003	0.000	0.000	0.000	0.000
35	A	49	ASP	-1	-0.860	-0.896	16.689	-0.298	-0.298	0.000	0.000	0.000	0.000
36	A	50	ILE	0	-0.015	-0.014	19.032	0.000	0.000	0.000	0.000	0.000	0.000
37	A	51	SER	0	0.008	0.002	16.615	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	52	ILE	0	-0.075	-0.051	19.243	0.025	0.025	0.000	0.000	0.000	0.000
39	A	53	LEU	0	-0.019	-0.001	18.927	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	54	GLY	0	0.012	0.018	21.888	0.000	0.000	0.000	0.000	0.000	0.000
41	A	55	SER	0	-0.024	-0.034	24.697	0.014	0.014	0.000	0.000	0.000	0.000
42	A	56	PRO	0	0.093	0.040	27.092	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	57	LYS	1	0.873	0.940	25.695	0.206	0.206	0.000	0.000	0.000	0.000
44	A	58	LEU	0	-0.052	-0.032	22.850	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	59	GLY	0	0.073	0.031	25.834	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	60	ALA	0	-0.044	0.014	28.314	0.008	0.008	0.000	0.000	0.000	0.000
47	A	61	THR	0	-0.083	-0.044	30.079	0.004	0.004	0.000	0.000	0.000	0.000
48	A	62	PHE	0	-0.044	-0.025	27.886	0.009	0.009	0.000	0.000	0.000	0.000
49	A	63	VAL	0	-0.060	-0.039	26.773	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	64	ASP	-1	-0.737	-0.831	25.153	-0.222	-0.222	0.000	0.000	0.000	0.000
51	A	65	TYR	0	-0.023	-0.034	23.198	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	66	ILE	0	0.043	0.051	18.621	0.021	0.021	0.000	0.000	0.000	0.000
53	A	67	ALA	0	-0.024	-0.031	20.569	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	68	THR	0	0.048	0.015	18.858	0.002	0.002	0.000	0.000	0.000	0.000
55	A	69	PHE	0	-0.107	-0.051	20.959	0.005	0.005	0.000	0.000	0.000	0.000
56	A	70	HIS	1	0.864	0.927	17.974	0.222	0.222	0.000	0.000	0.000	0.000
57	A	71	LYS	1	1.007	0.999	23.254	0.052	0.052	0.000	0.000	0.000	0.000
58	A	72	ASN	0	-0.065	-0.044	26.224	0.001	0.001	0.000	0.000	0.000	0.000
59	A	73	GLY	0	0.027	0.033	26.050	0.000	0.000	0.000	0.000	0.000	0.000
60	A	74	GLN	0	-0.029	-0.045	26.819	0.010	0.010	0.000	0.000	0.000	0.000
61	A	75	GLN	0	-0.009	0.030	28.476	0.000	0.000	0.000	0.000	0.000	0.000
62	A	76	THR	0	0.034	-0.002	30.555	0.006	0.006	0.000	0.000	0.000	0.000
63	A	77	THR	0	-0.035	-0.022	33.020	0.004	0.004	0.000	0.000	0.000	0.000
64	A	78	GLY	0	0.001	-0.006	34.293	0.005	0.005	0.000	0.000	0.000	0.000
65	A	79	PHE	0	-0.070	-0.050	29.193	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	80	GLY	0	0.002	-0.006	33.439	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	81	GLY	0	0.023	0.015	35.683	0.003	0.003	0.000	0.000	0.000	0.000
68	A	82	ASP	-1	-0.895	-0.956	38.905	-0.088	-0.088	0.000	0.000	0.000	0.000
69	A	83	GLY	0	-0.016	-0.012	40.984	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	84	ILE	0	-0.103	-0.061	34.776	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	85	GLN	0	0.013	0.035	37.518	0.006	0.006	0.000	0.000	0.000	0.000
72	A	86	THR	0	-0.014	-0.026	33.749	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	87	LEU	0	-0.002	0.009	32.306	0.008	0.008	0.000	0.000	0.000	0.000
74	A	88	VAL	0	-0.009	0.005	29.270	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	89	TYR	0	0.038	0.017	28.030	0.013	0.013	0.000	0.000	0.000	0.000
76	A	90	VAL	0	-0.005	-0.001	28.253	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	91	ILE	0	-0.035	-0.014	23.408	0.008	0.008	0.000	0.000	0.000	0.000
78	A	92	ASP	-1	-0.887	-0.960	24.335	-0.130	-0.130	0.000	0.000	0.000	0.000
79	A	93	GLY	0	0.035	0.020	26.237	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	94	ARG	1	0.798	0.908	28.007	0.077	0.077	0.000	0.000	0.000	0.000
81	A	95	LEU	0	0.041	0.023	29.238	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	96	ARG	1	0.929	0.990	31.594	0.075	0.075	0.000	0.000	0.000	0.000
83	A	97	VAL	0	0.012	-0.001	33.351	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	98	SER	0	0.022	-0.003	35.690	0.006	0.006	0.000	0.000	0.000	0.000
85	A	99	ASP	-1	-0.764	-0.858	38.126	-0.072	-0.072	0.000	0.000	0.000	0.000
86	A	100	GLY	0	-0.042	-0.025	40.762	0.001	0.001	0.000	0.000	0.000	0.000
87	A	101	GLN	0	-0.106	-0.052	42.331	0.006	0.006	0.000	0.000	0.000	0.000
88	A	102	GLU	-1	-0.862	-0.908	43.108	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	103	THR	0	-0.058	-0.053	38.749	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	104	HIS	0	-0.004	-0.002	38.596	0.003	0.003	0.000	0.000	0.000	0.000
91	A	105	GLU	-1	-0.916	-0.972	35.380	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	106	LEU	0	-0.038	-0.006	33.455	0.002	0.002	0.000	0.000	0.000	0.000
93	A	107	GLU	-1	-0.863	-0.941	32.751	-0.070	-0.070	0.000	0.000	0.000	0.000
94	A	108	ALA	0	0.051	0.024	29.468	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	109	GLY	0	0.019	0.012	30.672	0.007	0.007	0.000	0.000	0.000	0.000
96	A	110	GLY	0	0.008	0.001	32.388	0.005	0.005	0.000	0.000	0.000	0.000
97	A	111	TYR	0	-0.036	-0.042	32.783	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	112	ALA	0	0.001	-0.007	34.651	0.009	0.009	0.000	0.000	0.000	0.000
99	A	113	TYR	0	-0.025	-0.034	35.529	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	114	PHE	0	0.006	-0.029	37.596	0.007	0.007	0.000	0.000	0.000	0.000
101	A	115	THR	0	0.083	0.032	39.168	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	116	PRO	0	-0.018	-0.011	40.391	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	117	GLU	-1	-0.920	-0.961	41.465	-0.075	-0.075	0.000	0.000	0.000	0.000
104	A	118	MET	0	-0.073	-0.009	40.658	0.002	0.002	0.000	0.000	0.000	0.000
105	A	119	LYS	1	0.894	0.966	37.669	0.086	0.086	0.000	0.000	0.000	0.000
106	A	120	MET	0	0.003	0.007	33.741	0.000	0.000	0.000	0.000	0.000	0.000
107	A	121	TYR	0	-0.040	0.003	34.422	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	122	LEU	0	-0.019	-0.020	29.579	0.000	0.000	0.000	0.000	0.000	0.000
109	A	123	ALA	0	0.019	-0.002	30.817	0.002	0.002	0.000	0.000	0.000	0.000
110	A	124	ASN	0	0.038	0.024	26.144	0.005	0.005	0.000	0.000	0.000	0.000
111	A	125	ALA	0	-0.029	-0.011	29.616	0.008	0.008	0.000	0.000	0.000	0.000
112	A	126	GLN	0	-0.069	-0.040	27.214	0.002	0.002	0.000	0.000	0.000	0.000
113	A	127	GLU	-1	-0.985	-1.002	28.173	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	128	ALA	0	-0.041	-0.016	24.939	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	129	ASP	-1	-0.789	-0.898	19.782	-0.173	-0.173	0.000	0.000	0.000	0.000
116	A	130	THR	0	-0.020	0.003	23.269	0.009	0.009	0.000	0.000	0.000	0.000
117	A	131	GLU	-1	-0.816	-0.874	19.553	-0.303	-0.303	0.000	0.000	0.000	0.000
118	A	132	VAL	0	-0.018	-0.018	23.430	0.018	0.018	0.000	0.000	0.000	0.000
119	A	133	PHE	0	0.016	0.014	24.126	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	134	LEU	0	-0.041	-0.031	25.870	0.021	0.021	0.000	0.000	0.000	0.000
121	A	135	TYR	0	0.096	0.033	27.474	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	136	LYS	1	0.902	0.966	30.163	0.162	0.162	0.000	0.000	0.000	0.000
123	A	137	LYS	1	0.910	0.941	32.517	0.104	0.104	0.000	0.000	0.000	0.000
124	A	138	ARG	1	0.899	0.960	35.260	0.110	0.110	0.000	0.000	0.000	0.000
125	A	139	TYR	0	0.013	0.013	38.230	0.000	0.000	0.000	0.000	0.000	0.000
126	A	140	GLN	0	-0.019	0.003	41.262	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	141	PRO	0	-0.001	-0.010	43.656	0.001	0.001	0.000	0.000	0.000	0.000
128	A	142	LEU	0	0.031	0.015	47.205	0.000	0.000	0.000	0.000	0.000	0.000
129	A	143	ALA	0	-0.012	-0.014	49.918	0.001	0.001	0.000	0.000	0.000	0.000
130	A	144	GLY	0	-0.039	-0.028	53.625	0.000	0.000	0.000	0.000	0.000	0.000
131	A	145	HIS	0	-0.019	0.006	49.823	0.001	0.001	0.000	0.000	0.000	0.000
132	A	146	GLN	0	-0.053	-0.029	48.582	0.001	0.001	0.000	0.000	0.000	0.000
133	A	147	PRO	0	-0.003	0.034	43.829	0.001	0.001	0.000	0.000	0.000	0.000
134	A	148	TYR	0	-0.018	-0.025	45.253	0.002	0.002	0.000	0.000	0.000	0.000
135	A	149	LYS	1	0.810	0.881	40.779	0.070	0.070	0.000	0.000	0.000	0.000
136	A	150	VAL	0	-0.009	0.005	40.785	0.003	0.003	0.000	0.000	0.000	0.000
137	A	151	VAL	0	-0.017	-0.012	38.697	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	152	GLY	0	0.007	0.012	38.561	0.005	0.005	0.000	0.000	0.000	0.000
139	A	153	SER	0	0.016	-0.002	36.640	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	154	ILE	0	0.016	0.010	33.873	0.004	0.004	0.000	0.000	0.000	0.000
141	A	155	HIS	0	-0.031	-0.017	32.798	0.004	0.004	0.000	0.000	0.000	0.000
142	A	156	ASP	-1	-0.941	-0.952	37.806	-0.060	-0.060	0.000	0.000	0.000	0.000
143	A	157	GLN	0	-0.097	-0.060	39.292	0.000	0.000	0.000	0.000	0.000	0.000
144	A	158	GLN	0	-0.001	0.006	40.334	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	159	PRO	0	-0.040	-0.008	38.066	0.000	0.000	0.000	0.000	0.000	0.000
146	A	160	GLU	-1	-0.867	-0.936	40.144	-0.072	-0.072	0.000	0.000	0.000	0.000
147	A	161	GLU	-1	-0.898	-0.951	39.912	-0.066	-0.066	0.000	0.000	0.000	0.000
148	A	162	TYR	0	-0.004	-0.010	36.501	0.001	0.001	0.000	0.000	0.000	0.000
149	A	163	GLU	-1	-0.839	-0.932	38.852	-0.093	-0.093	0.000	0.000	0.000	0.000
150	A	164	GLY	0	-0.046	-0.020	41.907	0.003	0.003	0.000	0.000	0.000	0.000
151	A	165	MET	0	-0.090	-0.031	37.182	0.004	0.004	0.000	0.000	0.000	0.000
152	A	166	THR	0	-0.022	-0.020	40.800	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	167	ASP	-1	-0.920	-0.959	36.210	-0.080	-0.080	0.000	0.000	0.000	0.000
154	A	168	VAL	0	0.005	0.004	34.273	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	169	LEU	0	-0.015	0.002	35.281	0.005	0.005	0.000	0.000	0.000	0.000
156	A	170	LEU	0	-0.012	-0.015	35.165	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	171	TRP	0	0.003	0.016	33.958	0.004	0.004	0.000	0.000	0.000	0.000
158	A	172	SER	0	-0.034	-0.038	36.418	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	173	LEU	0	-0.008	0.001	33.515	0.004	0.004	0.000	0.000	0.000	0.000
160	A	174	LEU	0	-0.024	0.001	38.046	0.003	0.003	0.000	0.000	0.000	0.000
161	A	175	PRO	0	0.022	0.016	40.801	0.000	0.000	0.000	0.000	0.000	0.000
162	A	176	LYS	1	0.836	0.915	42.070	0.076	0.076	0.000	0.000	0.000	0.000
163	A	177	GLU	-1	-0.873	-0.947	44.955	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	178	PHE	0	-0.009	-0.008	46.209	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	179	ASP	-1	-0.806	-0.911	47.744	-0.065	-0.065	0.000	0.000	0.000	0.000
166	A	180	PHE	0	-0.041	-0.022	42.286	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	181	ASP	-1	-0.742	-0.830	40.756	-0.099	-0.099	0.000	0.000	0.000	0.000
168	A	182	MET	0	-0.024	-0.015	36.234	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	183	ASN	0	-0.008	-0.002	37.346	0.003	0.003	0.000	0.000	0.000	0.000
170	A	184	MET	0	0.007	0.017	30.369	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	185	HIS	0	-0.013	-0.006	33.342	0.009	0.009	0.000	0.000	0.000	0.000
172	A	186	ILE	0	0.037	0.014	30.432	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	187	LEU	0	-0.008	0.014	30.943	0.009	0.009	0.000	0.000	0.000	0.000
174	A	188	SER	0	0.009	-0.006	30.389	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	189	PHE	0	-0.018	-0.001	30.046	0.007	0.007	0.000	0.000	0.000	0.000
176	A	190	GLU	-1	-0.904	-0.946	30.704	-0.086	-0.086	0.000	0.000	0.000	0.000
177	A	191	PRO	0	-0.034	-0.038	29.248	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	192	GLY	0	-0.069	-0.034	30.219	0.009	0.009	0.000	0.000	0.000	0.000
179	A	193	ALA	0	0.019	0.031	32.013	0.002	0.002	0.000	0.000	0.000	0.000
180	A	194	SER	0	-0.014	-0.034	32.107	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	195	HIS	0	0.023	0.035	30.941	0.005	0.005	0.000	0.000	0.000	0.000
182	A	196	ALA	0	0.007	0.002	35.515	0.002	0.002	0.000	0.000	0.000	0.000
183	A	197	TYR	0	-0.111	-0.061	38.010	0.003	0.003	0.000	0.000	0.000	0.000
184	A	198	ILE	0	-0.026	-0.004	34.058	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	199	GLU	-1	-0.896	-0.952	35.517	-0.110	-0.110	0.000	0.000	0.000	0.000
186	A	200	THR	0	-0.034	-0.022	35.725	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	201	HIS	1	0.853	0.934	34.954	0.132	0.132	0.000	0.000	0.000	0.000
188	A	202	VAL	0	0.023	0.008	37.345	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	203	GLN	0	0.000	0.003	36.980	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	204	GLU	-1	-0.806	-0.909	31.930	-0.157	-0.157	0.000	0.000	0.000	0.000
191	A	205	HIS	0	-0.050	-0.048	30.244	0.011	0.011	0.000	0.000	0.000	0.000
192	A	206	GLY	0	0.023	0.027	27.282	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	207	ALA	0	-0.035	-0.030	26.027	0.012	0.012	0.000	0.000	0.000	0.000
194	A	208	TYR	0	0.044	0.025	18.216	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	209	LEU	0	-0.026	-0.008	21.097	0.027	0.027	0.000	0.000	0.000	0.000
196	A	210	ILE	0	-0.015	-0.019	21.453	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	211	SER	0	-0.046	-0.051	23.162	0.006	0.006	0.000	0.000	0.000	0.000
198	A	212	GLY	0	0.006	0.014	23.170	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	213	GLN	0	-0.008	-0.028	18.630	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	214	GLY	0	0.054	0.025	22.461	0.023	0.023	0.000	0.000	0.000	0.000
201	A	215	MET	0	-0.081	-0.003	23.050	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	216	TYR	0	0.048	-0.006	24.421	0.014	0.014	0.000	0.000	0.000	0.000
203	A	217	ASN	0	-0.038	-0.004	25.864	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	218	LEU	0	0.020	-0.015	24.901	0.000	0.000	0.000	0.000	0.000	0.000
205	A	219	ASP	-1	-0.862	-0.948	28.033	-0.168	-0.168	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.073	-0.043	30.610	0.005	0.005	0.000	0.000	0.000	0.000
207	A	221	GLU	-1	-0.947	-0.942	25.233	-0.181	-0.181	0.000	0.000	0.000	0.000
208	A	222	TRP	0	-0.019	-0.025	26.252	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	223	TYR	0	0.030	0.029	20.534	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	224	PRO	0	-0.003	-0.007	19.001	0.010	0.010	0.000	0.000	0.000	0.000
211	A	225	VAL	0	-0.056	-0.022	19.157	-0.037	-0.037	0.000	0.000	0.000	0.000
212	A	226	GLU	-1	-0.937	-0.984	14.405	-0.435	-0.435	0.000	0.000	0.000	0.000
213	A	227	LYS	1	0.904	0.954	18.695	0.235	0.235	0.000	0.000	0.000	0.000
214	A	228	GLY	0	0.020	0.017	16.653	-0.033	-0.033	0.000	0.000	0.000	0.000
215	A	229	ASP	-1	-0.756	-0.850	16.381	-0.494	-0.494	0.000	0.000	0.000	0.000
216	A	230	TYR	0	-0.088	-0.086	18.300	0.044	0.044	0.000	0.000	0.000	0.000
217	A	231	ILE	0	0.001	-0.014	20.589	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	232	PHE	0	-0.046	-0.010	23.279	0.017	0.017	0.000	0.000	0.000	0.000
219	A	233	MET	0	-0.029	-0.016	25.721	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	234	SER	0	-0.047	-0.016	28.909	0.012	0.012	0.000	0.000	0.000	0.000
221	A	235	ALA	0	0.074	0.027	31.044	0.004	0.004	0.000	0.000	0.000	0.000
222	A	236	TYR	0	-0.070	-0.052	34.660	0.002	0.002	0.000	0.000	0.000	0.000
223	A	237	VAL	0	-0.009	0.020	30.184	0.004	0.004	0.000	0.000	0.000	0.000
224	A	238	PRO	0	-0.010	-0.004	32.862	0.002	0.002	0.000	0.000	0.000	0.000
225	A	239	GLN	0	0.012	0.000	30.889	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	240	ALA	0	0.011	0.009	30.572	0.011	0.011	0.000	0.000	0.000	0.000
227	A	241	ALA	0	-0.011	-0.002	27.839	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	242	TYR	0	0.009	0.020	28.568	0.010	0.010	0.000	0.000	0.000	0.000
229	A	243	ALA	0	0.022	0.022	27.550	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	244	VAL	0	-0.065	-0.041	23.620	0.012	0.012	0.000	0.000	0.000	0.000
231	A	245	GLY	0	0.048	0.034	24.378	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	246	ARG	1	0.885	0.906	25.190	0.074	0.074	0.000	0.000	0.000	0.000
233	A	247	GLU	-1	-0.914	-0.941	23.029	-0.067	-0.067	0.000	0.000	0.000	0.000
234	A	248	GLU	-1	-0.851	-0.918	22.711	-0.167	-0.167	0.000	0.000	0.000	0.000
235	A	249	PRO	0	0.017	0.025	26.797	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	250	LEU	0	-0.027	0.016	24.568	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	251	MET	0	0.007	-0.006	25.846	0.013	0.013	0.000	0.000	0.000	0.000
238	A	252	TYR	0	0.021	0.013	25.563	-0.019	-0.019	0.000	0.000	0.000	0.000
239	A	253	VAL	0	0.025	0.027	26.806	0.016	0.016	0.000	0.000	0.000	0.000
240	A	254	TYR	0	-0.023	-0.017	27.624	-0.015	-0.015	0.000	0.000	0.000	0.000
241	A	255	SER	0	0.043	0.015	29.953	0.013	0.013	0.000	0.000	0.000	0.000
242	A	256	LYS	1	0.923	0.965	32.393	0.103	0.103	0.000	0.000	0.000	0.000
243	A	257	ASP	-1	-0.841	-0.889	35.090	-0.119	-0.119	0.000	0.000	0.000	0.000
244	A	258	ALA	0	-0.028	-0.055	37.748	0.001	0.001	0.000	0.000	0.000	0.000
245	A	259	ASN	0	-0.035	-0.022	41.213	0.002	0.002	0.000	0.000	0.000	0.000
246	A	260	ARG	1	0.799	0.891	43.462	0.084	0.084	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.936	-0.958	44.984	-0.071	-0.071	0.000	0.000	0.000	0.000
248	A	262	PRO	0	-0.011	-0.016	42.934	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	263	GLU	-1	-0.860	-0.908	43.585	-0.073	-0.073	0.000	0.000	0.000	0.000
250	A	264	LEU	0	-0.121	-0.070	44.364	-0.004	-0.004	0.000	0.000	0.000	0.000

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