FMO DATABASE

FMODB ID: 4JRRN

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	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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3340121.012892
FMO2-HF: Nuclear repulsion	3241045.398656
FMO2-HF: Total energy	-99075.614236
FMO2-MP2: Total energy	-99365.043824

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.
-10.201	-5.928	0.768	-2.117	-2.923	-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 : -0.013 / q_NPA : 0.015

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	-0.040	-0.028	2.631	-5.945	-2.079	0.764	-2.075	-2.555	-0.008
4	A	18	LEU	0	0.007	0.000	3.833	-0.594	-0.187	0.004	-0.042	-0.368	0.000
5	A	19	THR	0	-0.041	-0.018	5.890	0.552	0.552	0.000	0.000	0.000	0.000
6	A	20	SER	0	0.017	-0.002	7.789	-0.187	-0.187	0.000	0.000	0.000	0.000
7	A	21	ARG	1	0.771	0.853	10.457	0.890	0.890	0.000	0.000	0.000	0.000
8	A	22	ALA	0	0.011	0.016	13.447	0.091	0.091	0.000	0.000	0.000	0.000
9	A	23	VAL	0	-0.041	-0.013	15.384	0.017	0.017	0.000	0.000	0.000	0.000
10	A	24	ILE	0	-0.029	-0.021	17.163	0.026	0.026	0.000	0.000	0.000	0.000
11	A	25	LYS	1	0.812	0.918	21.145	0.295	0.295	0.000	0.000	0.000	0.000
12	A	26	LYS	1	0.894	0.926	22.863	0.248	0.248	0.000	0.000	0.000	0.000
13	A	27	ASP	-1	-0.924	-0.963	26.684	-0.176	-0.176	0.000	0.000	0.000	0.000
14	A	28	ASN	0	-0.036	-0.006	28.042	0.006	0.006	0.000	0.000	0.000	0.000
15	A	29	TYR	0	0.050	0.021	23.134	0.016	0.016	0.000	0.000	0.000	0.000
16	A	30	ALA	0	-0.042	-0.030	21.304	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	31	ILE	0	0.037	0.031	18.193	0.019	0.019	0.000	0.000	0.000	0.000
18	A	32	ILE	0	-0.024	-0.028	16.108	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	33	PRO	0	0.070	0.039	12.653	0.035	0.035	0.000	0.000	0.000	0.000
20	A	34	HIS	0	0.062	0.026	12.868	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	35	ASP	-1	-0.924	-0.956	8.202	-1.511	-1.511	0.000	0.000	0.000	0.000
22	A	36	GLY	0	-0.076	-0.030	8.709	-0.172	-0.172	0.000	0.000	0.000	0.000
23	A	37	LEU	0	-0.062	-0.012	11.155	0.149	0.149	0.000	0.000	0.000	0.000
24	A	38	VAL	0	-0.016	-0.014	11.848	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	39	GLN	0	-0.033	-0.009	14.186	0.040	0.040	0.000	0.000	0.000	0.000
26	A	40	ASN	0	-0.039	-0.018	16.853	0.010	0.010	0.000	0.000	0.000	0.000
27	A	41	ALA	0	0.035	0.020	20.202	0.006	0.006	0.000	0.000	0.000	0.000
28	A	42	VAL	0	-0.012	-0.005	23.138	0.011	0.011	0.000	0.000	0.000	0.000
29	A	43	PRO	0	-0.007	-0.025	25.709	0.008	0.008	0.000	0.000	0.000	0.000
30	A	44	GLY	0	0.027	0.009	29.127	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	45	PHE	0	0.014	0.023	25.695	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	46	GLU	-1	-0.898	-0.927	26.666	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	47	ASN	0	-0.038	-0.040	24.168	0.005	0.005	0.000	0.000	0.000	0.000
34	A	48	VAL	0	-0.016	-0.006	22.816	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	49	ASP	-1	-0.812	-0.847	17.550	-0.170	-0.170	0.000	0.000	0.000	0.000
36	A	50	ILE	0	-0.028	-0.025	19.625	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	51	SER	0	0.002	-0.009	17.002	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	52	ILE	0	-0.056	-0.040	19.480	0.009	0.009	0.000	0.000	0.000	0.000
39	A	53	LEU	0	-0.018	0.000	18.705	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	54	GLY	0	0.046	0.036	22.015	0.003	0.003	0.000	0.000	0.000	0.000
41	A	55	SER	0	-0.010	-0.028	24.882	0.020	0.020	0.000	0.000	0.000	0.000
42	A	56	PRO	0	0.076	0.046	27.465	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	57	LYS	1	0.889	0.946	25.908	0.143	0.143	0.000	0.000	0.000	0.000
44	A	58	LEU	0	-0.041	-0.028	22.291	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	59	GLY	0	0.078	0.047	26.283	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	60	ALA	0	-0.038	0.005	28.630	0.004	0.004	0.000	0.000	0.000	0.000
47	A	61	THR	0	-0.111	-0.099	30.565	0.010	0.010	0.000	0.000	0.000	0.000
48	A	62	PHE	0	-0.050	-0.024	27.986	0.012	0.012	0.000	0.000	0.000	0.000
49	A	63	VAL	0	-0.052	-0.044	27.148	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	64	ASP	-1	-0.792	-0.871	25.123	-0.247	-0.247	0.000	0.000	0.000	0.000
51	A	65	TYR	0	0.000	-0.016	23.102	0.003	0.003	0.000	0.000	0.000	0.000
52	A	66	ILE	0	0.016	0.031	18.726	0.012	0.012	0.000	0.000	0.000	0.000
53	A	67	ALA	0	-0.007	-0.023	20.736	0.000	0.000	0.000	0.000	0.000	0.000
54	A	68	THR	0	0.030	0.007	18.666	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	69	PHE	0	-0.072	-0.036	20.992	0.028	0.028	0.000	0.000	0.000	0.000
56	A	70	HIS	1	0.828	0.882	18.766	0.167	0.167	0.000	0.000	0.000	0.000
57	A	71	LYS	1	0.880	0.937	23.905	0.023	0.023	0.000	0.000	0.000	0.000
58	A	72	ASN	0	-0.065	-0.042	26.698	0.002	0.002	0.000	0.000	0.000	0.000
59	A	73	GLY	0	0.042	0.053	26.505	0.007	0.007	0.000	0.000	0.000	0.000
60	A	74	GLN	0	-0.059	-0.049	27.259	0.000	0.000	0.000	0.000	0.000	0.000
61	A	75	GLN	0	-0.023	-0.011	28.660	0.000	0.000	0.000	0.000	0.000	0.000
62	A	76	THR	0	0.020	-0.017	30.971	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	77	THR	0	-0.034	-0.014	33.330	0.003	0.003	0.000	0.000	0.000	0.000
64	A	78	GLY	0	0.034	0.011	34.577	0.004	0.004	0.000	0.000	0.000	0.000
65	A	79	PHE	0	-0.013	-0.009	28.727	0.000	0.000	0.000	0.000	0.000	0.000
66	A	80	GLY	0	0.028	0.001	33.284	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	81	GLY	0	0.060	0.049	35.956	0.007	0.007	0.000	0.000	0.000	0.000
68	A	82	ASP	-1	-0.860	-0.919	39.118	-0.067	-0.067	0.000	0.000	0.000	0.000
69	A	83	GLY	0	0.015	0.003	41.248	0.000	0.000	0.000	0.000	0.000	0.000
70	A	84	ILE	0	-0.082	-0.048	34.805	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	85	GLN	0	-0.001	0.037	37.422	0.005	0.005	0.000	0.000	0.000	0.000
72	A	86	THR	0	-0.021	-0.028	33.223	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	87	LEU	0	-0.015	-0.006	32.499	0.007	0.007	0.000	0.000	0.000	0.000
74	A	88	VAL	0	-0.003	-0.002	29.332	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	89	TYR	0	0.060	0.024	27.609	0.013	0.013	0.000	0.000	0.000	0.000
76	A	90	VAL	0	-0.017	0.003	27.922	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	91	ILE	0	-0.030	-0.015	22.645	0.002	0.002	0.000	0.000	0.000	0.000
78	A	92	ASP	-1	-0.852	-0.941	24.213	-0.206	-0.206	0.000	0.000	0.000	0.000
79	A	93	GLY	0	-0.005	-0.009	26.157	0.003	0.003	0.000	0.000	0.000	0.000
80	A	94	ARG	1	0.776	0.865	27.996	0.111	0.111	0.000	0.000	0.000	0.000
81	A	95	LEU	0	0.017	0.013	29.150	0.005	0.005	0.000	0.000	0.000	0.000
82	A	96	ARG	1	0.838	0.910	31.575	0.072	0.072	0.000	0.000	0.000	0.000
83	A	97	VAL	0	-0.007	-0.007	33.354	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	98	SER	0	0.010	-0.018	35.891	0.006	0.006	0.000	0.000	0.000	0.000
85	A	99	ASP	-1	-0.752	-0.861	38.266	-0.068	-0.068	0.000	0.000	0.000	0.000
86	A	100	GLY	0	-0.018	0.000	41.003	0.003	0.003	0.000	0.000	0.000	0.000
87	A	101	GLN	0	-0.110	-0.052	42.922	0.007	0.007	0.000	0.000	0.000	0.000
88	A	102	GLU	-1	-0.854	-0.903	43.593	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	103	THR	0	-0.078	-0.064	39.062	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	104	HIS	0	0.020	0.021	38.617	0.002	0.002	0.000	0.000	0.000	0.000
91	A	105	GLU	-1	-0.798	-0.880	36.249	-0.077	-0.077	0.000	0.000	0.000	0.000
92	A	106	LEU	0	-0.039	-0.004	33.226	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	107	GLU	-1	-0.800	-0.886	32.630	-0.107	-0.107	0.000	0.000	0.000	0.000
94	A	108	ALA	0	0.059	0.031	29.002	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	109	GLY	0	0.027	0.029	30.117	0.006	0.006	0.000	0.000	0.000	0.000
96	A	110	GLY	0	-0.008	-0.005	31.876	0.008	0.008	0.000	0.000	0.000	0.000
97	A	111	TYR	0	-0.051	-0.040	32.402	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	112	ALA	0	0.009	-0.004	34.382	0.011	0.011	0.000	0.000	0.000	0.000
99	A	113	TYR	0	-0.022	-0.039	35.212	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	114	PHE	0	0.005	-0.016	37.422	0.007	0.007	0.000	0.000	0.000	0.000
101	A	115	THR	0	0.054	0.000	38.967	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	116	PRO	0	0.007	0.002	40.484	0.000	0.000	0.000	0.000	0.000	0.000
103	A	117	GLU	-1	-0.863	-0.912	41.553	-0.070	-0.070	0.000	0.000	0.000	0.000
104	A	118	MET	0	-0.066	-0.002	40.729	0.003	0.003	0.000	0.000	0.000	0.000
105	A	119	LYS	1	0.804	0.887	38.072	0.063	0.063	0.000	0.000	0.000	0.000
106	A	120	MET	0	0.016	0.030	33.530	0.001	0.001	0.000	0.000	0.000	0.000
107	A	121	TYR	0	-0.073	-0.028	34.642	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	122	LEU	0	-0.010	-0.012	29.586	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	123	ALA	0	0.017	-0.002	31.134	0.007	0.007	0.000	0.000	0.000	0.000
110	A	124	ASN	0	0.018	-0.002	26.913	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	125	ALA	0	-0.037	-0.015	30.222	0.012	0.012	0.000	0.000	0.000	0.000
112	A	126	GLN	0	-0.074	-0.036	27.166	0.013	0.013	0.000	0.000	0.000	0.000
113	A	127	GLU	-1	-0.850	-0.926	28.881	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	128	ALA	0	-0.021	-0.007	25.475	0.002	0.002	0.000	0.000	0.000	0.000
115	A	129	ASP	-1	-0.771	-0.878	20.246	-0.168	-0.168	0.000	0.000	0.000	0.000
116	A	130	THR	0	-0.057	-0.030	23.728	0.007	0.007	0.000	0.000	0.000	0.000
117	A	131	GLU	-1	-0.802	-0.848	18.753	-0.355	-0.355	0.000	0.000	0.000	0.000
118	A	132	VAL	0	-0.023	-0.024	22.985	0.014	0.014	0.000	0.000	0.000	0.000
119	A	133	PHE	0	0.024	0.016	23.735	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	134	LEU	0	-0.022	-0.015	25.670	0.024	0.024	0.000	0.000	0.000	0.000
121	A	135	TYR	0	0.074	0.013	27.310	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	136	LYS	1	0.841	0.932	29.975	0.139	0.139	0.000	0.000	0.000	0.000
123	A	137	LYS	1	0.924	0.957	32.413	0.113	0.113	0.000	0.000	0.000	0.000
124	A	138	ARG	1	0.830	0.909	35.214	0.092	0.092	0.000	0.000	0.000	0.000
125	A	139	TYR	0	-0.036	-0.025	38.325	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	140	GLN	0	-0.021	-0.009	41.208	0.000	0.000	0.000	0.000	0.000	0.000
127	A	141	PRO	0	-0.008	-0.007	43.630	0.000	0.000	0.000	0.000	0.000	0.000
128	A	142	LEU	0	0.034	0.014	47.175	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	143	ALA	0	-0.017	-0.010	49.970	0.002	0.002	0.000	0.000	0.000	0.000
130	A	144	GLY	0	-0.034	-0.024	53.589	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	145	HIS	0	-0.024	-0.002	49.679	0.000	0.000	0.000	0.000	0.000	0.000
132	A	146	GLN	0	-0.058	-0.037	48.227	0.003	0.003	0.000	0.000	0.000	0.000
133	A	147	PRO	0	-0.036	0.018	43.526	0.000	0.000	0.000	0.000	0.000	0.000
134	A	148	TYR	0	-0.007	-0.019	45.246	0.003	0.003	0.000	0.000	0.000	0.000
135	A	149	LYS	1	0.780	0.850	40.948	0.071	0.071	0.000	0.000	0.000	0.000
136	A	150	VAL	0	-0.024	-0.004	40.373	0.002	0.002	0.000	0.000	0.000	0.000
137	A	151	VAL	0	-0.006	-0.014	38.561	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	152	GLY	0	0.007	0.015	38.332	0.005	0.005	0.000	0.000	0.000	0.000
139	A	153	SER	0	-0.047	-0.058	35.969	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	154	ILE	0	0.035	0.010	33.308	0.004	0.004	0.000	0.000	0.000	0.000
141	A	155	HIS	0	-0.025	-0.019	33.025	0.002	0.002	0.000	0.000	0.000	0.000
142	A	156	ASP	-1	-0.943	-0.924	37.963	-0.099	-0.099	0.000	0.000	0.000	0.000
143	A	157	GLN	0	-0.069	-0.048	38.880	0.000	0.000	0.000	0.000	0.000	0.000
144	A	158	GLN	0	-0.028	-0.014	40.047	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	159	PRO	0	-0.009	0.013	38.065	0.002	0.002	0.000	0.000	0.000	0.000
146	A	160	GLU	-1	-0.803	-0.889	40.176	-0.116	-0.116	0.000	0.000	0.000	0.000
147	A	161	GLU	-1	-0.876	-0.953	39.912	-0.127	-0.127	0.000	0.000	0.000	0.000
148	A	162	TYR	0	-0.047	-0.037	36.570	0.006	0.006	0.000	0.000	0.000	0.000
149	A	163	GLU	-1	-0.838	-0.944	38.549	-0.160	-0.160	0.000	0.000	0.000	0.000
150	A	164	GLY	0	-0.040	-0.010	42.078	0.005	0.005	0.000	0.000	0.000	0.000
151	A	165	MET	0	-0.070	-0.025	37.941	0.004	0.004	0.000	0.000	0.000	0.000
152	A	166	THR	0	-0.002	-0.003	40.479	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	167	ASP	-1	-0.949	-0.976	36.676	-0.165	-0.165	0.000	0.000	0.000	0.000
154	A	168	VAL	0	-0.012	-0.002	34.454	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	169	LEU	0	-0.017	0.005	35.462	0.010	0.010	0.000	0.000	0.000	0.000
156	A	170	LEU	0	-0.019	-0.011	35.120	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	171	TRP	0	0.015	0.009	34.296	0.005	0.005	0.000	0.000	0.000	0.000
158	A	172	SER	0	-0.023	-0.033	36.608	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	173	LEU	0	-0.002	0.013	33.574	0.006	0.006	0.000	0.000	0.000	0.000
160	A	174	LEU	0	-0.022	0.001	37.740	0.006	0.006	0.000	0.000	0.000	0.000
161	A	175	PRO	0	0.016	0.017	40.557	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	176	LYS	1	0.789	0.882	42.143	0.114	0.114	0.000	0.000	0.000	0.000
163	A	177	GLU	-1	-0.852	-0.925	45.054	-0.087	-0.087	0.000	0.000	0.000	0.000
164	A	178	PHE	0	0.002	-0.014	46.091	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	179	ASP	-1	-0.791	-0.891	47.267	-0.075	-0.075	0.000	0.000	0.000	0.000
166	A	180	PHE	0	-0.007	0.005	41.733	0.000	0.000	0.000	0.000	0.000	0.000
167	A	181	ASP	-1	-0.739	-0.843	40.479	-0.110	-0.110	0.000	0.000	0.000	0.000
168	A	182	MET	0	-0.025	-0.011	36.237	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	183	ASN	0	-0.065	-0.037	37.293	0.002	0.002	0.000	0.000	0.000	0.000
170	A	184	MET	0	-0.002	0.007	29.759	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	185	HIS	0	0.000	0.008	33.121	0.013	0.013	0.000	0.000	0.000	0.000
172	A	186	ILE	0	0.026	0.015	30.347	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	187	LEU	0	-0.009	0.010	30.964	0.014	0.014	0.000	0.000	0.000	0.000
174	A	188	SER	0	-0.008	-0.002	30.473	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	189	PHE	0	0.023	0.015	30.381	0.013	0.013	0.000	0.000	0.000	0.000
176	A	190	GLU	-1	-0.883	-0.945	30.679	-0.207	-0.207	0.000	0.000	0.000	0.000
177	A	191	PRO	0	-0.061	-0.047	29.174	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	192	GLY	0	-0.035	-0.010	30.267	0.013	0.013	0.000	0.000	0.000	0.000
179	A	193	ALA	0	0.014	0.025	31.845	0.004	0.004	0.000	0.000	0.000	0.000
180	A	194	SER	0	-0.033	-0.041	32.108	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	195	HIS	0	0.042	0.032	31.428	0.003	0.003	0.000	0.000	0.000	0.000
182	A	196	ALA	0	-0.021	-0.005	35.816	0.000	0.000	0.000	0.000	0.000	0.000
183	A	197	TYR	0	-0.123	-0.055	38.339	0.006	0.006	0.000	0.000	0.000	0.000
184	A	198	ILE	0	-0.027	-0.013	34.025	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	199	GLU	-1	-0.812	-0.884	35.348	-0.169	-0.169	0.000	0.000	0.000	0.000
186	A	200	THR	0	-0.046	-0.050	35.650	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	201	HIS	1	0.834	0.911	34.441	0.185	0.185	0.000	0.000	0.000	0.000
188	A	202	VAL	0	0.000	0.003	37.226	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	203	GLN	0	0.016	0.014	36.978	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	204	GLU	-1	-0.771	-0.844	32.029	-0.176	-0.176	0.000	0.000	0.000	0.000
191	A	205	HIS	0	-0.062	-0.051	30.401	0.010	0.010	0.000	0.000	0.000	0.000
192	A	206	GLY	0	0.028	0.024	27.185	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	207	ALA	0	-0.016	-0.011	25.802	0.019	0.019	0.000	0.000	0.000	0.000
194	A	208	TYR	0	-0.005	-0.007	17.825	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	209	LEU	0	-0.010	0.001	21.049	0.036	0.036	0.000	0.000	0.000	0.000
196	A	210	ILE	0	-0.014	-0.020	21.387	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	211	SER	0	-0.059	-0.051	23.496	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	212	GLY	0	0.036	0.030	23.381	0.006	0.006	0.000	0.000	0.000	0.000
199	A	213	GLN	0	-0.049	-0.043	17.754	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	214	GLY	0	0.042	0.009	22.498	0.042	0.042	0.000	0.000	0.000	0.000
201	A	215	MET	0	-0.087	-0.017	23.229	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	216	TYR	0	0.028	-0.011	24.869	0.030	0.030	0.000	0.000	0.000	0.000
203	A	217	ASN	0	-0.065	-0.025	25.926	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	218	LEU	0	0.058	0.008	24.630	0.003	0.003	0.000	0.000	0.000	0.000
205	A	219	ASP	-1	-0.829	-0.919	27.699	-0.237	-0.237	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.051	-0.030	30.172	0.006	0.006	0.000	0.000	0.000	0.000
207	A	221	GLU	-1	-0.929	-0.935	24.746	-0.312	-0.312	0.000	0.000	0.000	0.000
208	A	222	TRP	0	-0.019	-0.022	26.122	0.001	0.001	0.000	0.000	0.000	0.000
209	A	223	TYR	0	0.030	0.008	20.470	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	224	PRO	0	0.010	-0.004	18.941	0.020	0.020	0.000	0.000	0.000	0.000
211	A	225	VAL	0	-0.055	-0.019	19.374	-0.046	-0.046	0.000	0.000	0.000	0.000
212	A	226	GLU	-1	-0.846	-0.920	15.185	-0.792	-0.792	0.000	0.000	0.000	0.000
213	A	227	LYS	1	0.819	0.908	18.992	0.389	0.389	0.000	0.000	0.000	0.000
214	A	228	GLY	0	0.037	0.023	16.512	-0.064	-0.064	0.000	0.000	0.000	0.000
215	A	229	ASP	-1	-0.761	-0.852	16.744	-0.698	-0.698	0.000	0.000	0.000	0.000
216	A	230	TYR	0	-0.054	-0.056	18.290	0.060	0.060	0.000	0.000	0.000	0.000
217	A	231	ILE	0	-0.003	-0.014	20.262	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	232	PHE	0	-0.063	-0.019	23.070	0.026	0.026	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.010	0.002	25.719	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	234	SER	0	-0.008	-0.006	28.856	0.018	0.018	0.000	0.000	0.000	0.000
221	A	235	ALA	0	0.050	0.016	31.374	0.000	0.000	0.000	0.000	0.000	0.000
222	A	236	TYR	0	-0.053	-0.038	34.901	0.001	0.001	0.000	0.000	0.000	0.000
223	A	237	VAL	0	-0.022	0.030	30.115	0.002	0.002	0.000	0.000	0.000	0.000
224	A	238	PRO	0	-0.029	-0.012	32.382	0.001	0.001	0.000	0.000	0.000	0.000
225	A	239	GLN	0	0.007	0.002	30.901	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	240	ALA	0	0.007	0.006	30.675	0.016	0.016	0.000	0.000	0.000	0.000
227	A	241	ALA	0	-0.015	-0.006	28.289	-0.020	-0.020	0.000	0.000	0.000	0.000
228	A	242	TYR	0	0.002	0.012	28.804	0.019	0.019	0.000	0.000	0.000	0.000
229	A	243	ALA	0	0.014	0.018	27.524	-0.028	-0.028	0.000	0.000	0.000	0.000
230	A	244	VAL	0	-0.078	-0.048	23.444	0.013	0.013	0.000	0.000	0.000	0.000
231	A	245	GLY	0	0.053	0.036	24.095	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	246	ARG	1	0.893	0.909	24.833	0.242	0.242	0.000	0.000	0.000	0.000
233	A	247	GLU	-1	-0.911	-0.949	22.934	-0.288	-0.288	0.000	0.000	0.000	0.000
234	A	248	GLU	-1	-0.798	-0.870	22.709	-0.354	-0.354	0.000	0.000	0.000	0.000
235	A	249	PRO	0	0.026	0.027	26.797	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	250	LEU	0	-0.024	0.018	24.551	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	251	MET	0	-0.017	-0.023	26.201	0.023	0.023	0.000	0.000	0.000	0.000
238	A	252	TYR	0	0.020	0.009	25.709	-0.031	-0.031	0.000	0.000	0.000	0.000
239	A	253	VAL	0	0.028	0.031	26.671	0.023	0.023	0.000	0.000	0.000	0.000
240	A	254	TYR	0	-0.031	-0.029	27.482	-0.017	-0.017	0.000	0.000	0.000	0.000
241	A	255	SER	0	0.035	0.006	29.759	0.018	0.018	0.000	0.000	0.000	0.000
242	A	256	LYS	1	0.890	0.944	32.087	0.144	0.144	0.000	0.000	0.000	0.000
243	A	257	ASP	-1	-0.824	-0.899	34.812	-0.138	-0.138	0.000	0.000	0.000	0.000
244	A	258	ALA	0	-0.008	-0.028	37.713	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	259	ASN	0	-0.030	-0.014	41.151	0.002	0.002	0.000	0.000	0.000	0.000
246	A	260	ARG	1	0.773	0.876	43.337	0.096	0.096	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.924	-0.952	45.096	-0.085	-0.085	0.000	0.000	0.000	0.000
248	A	262	PRO	0	-0.005	-0.016	42.687	0.000	0.000	0.000	0.000	0.000	0.000
249	A	263	GLU	-1	-0.850	-0.873	43.685	-0.073	-0.073	0.000	0.000	0.000	0.000
250	A	264	LEU	0	-0.149	-0.107	44.592	-0.001	-0.001	0.000	0.000	0.000	0.000

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