FMO DATABASE

FMODB ID: G62J1

Calculation Name: 3E3P-A-Xray372

Preferred Name: Putative glycogen synthase kinase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3E3P

Chain ID: A

ChEMBL ID: CHEMBL2311227

UniProt ID: Q4QE15

Base Structure: X-ray

Registration Date: 2023-09-19

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	337
LigandCharge	DLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5494244.502129
FMO2-HF: Nuclear repulsion	5356664.392828
FMO2-HF: Total energy	-137580.109301
FMO2-MP2: Total energy	-137976.932865

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:7:ALA)

Summations of interaction energy for fragment #1(A:7:ALA)

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.
-2.242	0.247	2.209	-1.887	-2.813	0.006

Interaction energy analysis for fragmet #1(A:7:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.021

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	9	ALA	0	-0.021	-0.005	3.838	0.554	1.889	-0.003	-0.758	-0.575	0.004
4	A	10	ASP	-1	-0.841	-0.929	6.559	0.121	0.121	0.000	0.000	0.000	0.000
5	A	11	GLU	-1	-0.935	-0.964	8.180	0.036	0.036	0.000	0.000	0.000	0.000
6	A	12	ARG	1	0.877	0.943	10.531	-0.030	-0.030	0.000	0.000	0.000	0.000
7	A	13	SER	0	0.028	0.002	7.199	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	14	ARG	1	0.999	1.008	5.868	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	15	LYS	1	0.931	0.982	7.244	0.036	0.036	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.922	-0.984	10.371	-0.070	-0.070	0.000	0.000	0.000	0.000
11	A	17	MET	0	-0.029	-0.008	2.135	-0.105	-0.768	2.171	-0.469	-1.040	0.000
12	A	18	ASP	-1	-0.899	-0.935	7.964	-0.210	-0.210	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.881	0.947	10.009	0.086	0.086	0.000	0.000	0.000	0.000
14	A	20	PHE	0	-0.033	-0.030	10.903	0.015	0.015	0.000	0.000	0.000	0.000
15	A	21	GLN	0	-0.024	-0.001	10.918	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	22	VAL	0	-0.022	-0.010	8.899	0.014	0.014	0.000	0.000	0.000	0.000
17	A	23	GLU	-1	-0.954	-0.978	11.842	-0.151	-0.151	0.000	0.000	0.000	0.000
18	A	34	VAL	0	-0.028	-0.030	13.820	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	35	GLN	0	-0.020	0.008	8.481	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	36	LEU	0	0.016	0.006	12.876	0.010	0.010	0.000	0.000	0.000	0.000
21	A	37	GLY	0	0.048	0.021	13.882	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	38	DLY	1	0.916	0.984	14.919	0.099	0.099	0.000	0.000	0.000	0.000
23	A	39	GLU	-1	-0.904	-0.960	14.890	-0.079	-0.079	0.000	0.000	0.000	0.000
24	A	40	LYS	1	0.841	0.921	11.797	0.165	0.165	0.000	0.000	0.000	0.000
25	A	41	SER	0	-0.029	-0.003	17.114	0.006	0.006	0.000	0.000	0.000	0.000
26	A	42	THR	0	0.061	0.037	19.707	0.004	0.004	0.000	0.000	0.000	0.000
27	A	43	GLY	0	0.010	0.009	20.504	0.004	0.004	0.000	0.000	0.000	0.000
28	A	44	MET	0	0.002	-0.005	20.400	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	45	SER	0	0.034	0.006	19.058	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	46	VAL	0	-0.043	-0.019	14.663	0.008	0.008	0.000	0.000	0.000	0.000
31	A	47	ALA	0	-0.013	-0.003	15.310	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	48	ILE	0	0.011	-0.001	9.130	0.005	0.005	0.000	0.000	0.000	0.000
33	A	49	LYS	1	0.937	0.977	12.362	0.045	0.045	0.000	0.000	0.000	0.000
34	A	50	LYS	1	0.975	0.999	6.007	0.428	0.428	0.000	0.000	0.000	0.000
35	A	51	VAL	0	-0.029	-0.025	11.343	0.017	0.017	0.000	0.000	0.000	0.000
36	A	52	ILE	0	-0.021	-0.005	11.805	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	53	GLN	0	-0.007	-0.010	12.272	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	54	ASP	-1	-0.807	-0.905	13.963	0.104	0.104	0.000	0.000	0.000	0.000
39	A	55	PRO	0	0.016	-0.001	16.046	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	56	ARG	1	0.855	0.931	18.235	-0.072	-0.072	0.000	0.000	0.000	0.000
41	A	57	PHE	0	-0.041	-0.011	19.843	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	58	ARG	1	1.002	0.997	19.224	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	59	ASN	0	0.012	0.000	16.984	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	60	ARG	1	0.969	0.972	19.590	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	61	GLU	-1	-0.836	-0.908	18.691	-0.049	-0.049	0.000	0.000	0.000	0.000
46	A	62	LEU	0	-0.008	-0.006	16.012	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	63	GLN	0	-0.029	-0.023	19.303	0.003	0.003	0.000	0.000	0.000	0.000
48	A	64	ILE	0	-0.002	0.000	22.681	0.000	0.000	0.000	0.000	0.000	0.000
49	A	65	MET	0	0.006	-0.006	20.127	0.000	0.000	0.000	0.000	0.000	0.000
50	A	66	GLN	0	-0.047	-0.034	19.213	0.002	0.002	0.000	0.000	0.000	0.000
51	A	67	ASP	-1	-0.822	-0.905	22.908	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	68	LEU	0	-0.020	-0.017	25.447	0.000	0.000	0.000	0.000	0.000	0.000
53	A	69	ALA	0	-0.033	-0.014	23.227	0.000	0.000	0.000	0.000	0.000	0.000
54	A	70	VAL	0	-0.034	-0.015	25.365	0.000	0.000	0.000	0.000	0.000	0.000
55	A	71	LEU	0	-0.043	-0.018	28.208	0.001	0.001	0.000	0.000	0.000	0.000
56	A	72	HIS	0	-0.078	-0.029	26.433	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	73	HIS	0	0.065	0.029	28.952	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	74	PRO	0	0.012	0.014	29.711	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	75	ASN	0	-0.035	-0.043	30.971	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	76	ILE	0	-0.035	-0.010	26.244	0.000	0.000	0.000	0.000	0.000	0.000
61	A	77	VAL	0	-0.042	0.001	22.621	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	78	GLN	0	0.057	0.036	22.775	0.003	0.003	0.000	0.000	0.000	0.000
63	A	79	LEU	0	-0.038	-0.016	16.828	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	80	GLN	0	0.006	-0.009	16.741	0.007	0.007	0.000	0.000	0.000	0.000
65	A	81	SER	0	-0.054	-0.041	13.057	0.001	0.001	0.000	0.000	0.000	0.000
66	A	82	TYR	0	0.054	0.030	12.750	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	83	PHE	0	0.001	0.000	5.706	0.024	0.024	0.000	0.000	0.000	0.000
68	A	84	TYR	0	0.012	0.002	8.400	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	85	THR	0	-0.005	-0.011	3.362	-0.368	0.025	0.023	-0.129	-0.287	0.000
70	A	86	LEU	0	0.036	0.017	3.308	-0.853	0.202	0.020	-0.493	-0.582	0.002
71	A	87	GLY	0	-0.015	-0.002	4.218	-0.827	-0.636	-0.001	-0.033	-0.157	0.000
72	A	88	GLU	-1	-0.918	-0.958	4.916	-0.745	-0.567	-0.001	-0.005	-0.172	0.000
73	A	89	ARG	1	0.890	0.931	7.601	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	90	ASP	-1	-0.841	-0.932	9.714	0.316	0.316	0.000	0.000	0.000	0.000
75	A	91	ARG	1	0.886	0.943	5.984	-0.559	-0.559	0.000	0.000	0.000	0.000
76	A	92	ARG	1	0.813	0.903	8.343	-0.107	-0.107	0.000	0.000	0.000	0.000
77	A	93	ASP	-1	-0.847	-0.904	9.856	0.169	0.169	0.000	0.000	0.000	0.000
78	A	94	ILE	0	0.040	0.017	8.094	0.101	0.101	0.000	0.000	0.000	0.000
79	A	95	TYR	0	-0.023	-0.009	7.258	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	96	LEU	0	0.005	0.005	8.612	-0.055	-0.055	0.000	0.000	0.000	0.000
81	A	97	ASN	0	-0.077	-0.057	6.991	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	98	VAL	0	0.018	0.002	10.319	0.014	0.014	0.000	0.000	0.000	0.000
83	A	99	VAL	0	0.010	0.012	11.748	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	100	MET	0	0.020	0.017	14.405	0.014	0.014	0.000	0.000	0.000	0.000
85	A	101	GLU	-1	-0.814	-0.902	17.974	-0.055	-0.055	0.000	0.000	0.000	0.000
86	A	102	TYR	0	-0.008	-0.014	19.252	0.002	0.002	0.000	0.000	0.000	0.000
87	A	103	VAL	0	0.027	0.007	21.189	0.000	0.000	0.000	0.000	0.000	0.000
88	A	104	PRO	0	0.006	-0.004	23.304	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	105	ASP	-1	-0.910	-0.953	24.208	-0.045	-0.045	0.000	0.000	0.000	0.000
90	A	106	THR	0	-0.003	-0.018	25.881	0.001	0.001	0.000	0.000	0.000	0.000
91	A	107	LEU	0	0.071	0.029	28.421	0.001	0.001	0.000	0.000	0.000	0.000
92	A	108	HIS	0	-0.008	-0.004	29.936	0.000	0.000	0.000	0.000	0.000	0.000
93	A	109	ARG	1	0.850	0.944	25.372	0.058	0.058	0.000	0.000	0.000	0.000
94	A	110	CYS	0	-0.002	0.024	31.420	0.002	0.002	0.000	0.000	0.000	0.000
95	A	111	CYS	0	0.054	0.018	33.789	0.002	0.002	0.000	0.000	0.000	0.000
96	A	112	ARG	1	0.939	0.982	30.128	0.043	0.043	0.000	0.000	0.000	0.000
97	A	113	ASN	0	-0.019	-0.031	32.795	0.000	0.000	0.000	0.000	0.000	0.000
98	A	114	TYR	0	-0.061	-0.033	36.651	0.001	0.001	0.000	0.000	0.000	0.000
99	A	115	TYR	0	0.074	0.015	39.378	0.000	0.000	0.000	0.000	0.000	0.000
100	A	116	ARG	1	0.865	0.936	33.704	0.038	0.038	0.000	0.000	0.000	0.000
101	A	117	ARG	1	0.853	0.934	39.958	0.028	0.028	0.000	0.000	0.000	0.000
102	A	118	GLN	0	0.003	0.008	42.909	0.001	0.001	0.000	0.000	0.000	0.000
103	A	119	VAL	0	-0.017	0.004	43.276	0.001	0.001	0.000	0.000	0.000	0.000
104	A	120	ALA	0	0.058	0.025	43.123	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	121	PRO	0	-0.040	-0.017	39.722	0.000	0.000	0.000	0.000	0.000	0.000
106	A	122	PRO	0	0.016	0.000	41.392	0.001	0.001	0.000	0.000	0.000	0.000
107	A	123	PRO	0	0.071	0.025	43.343	0.000	0.000	0.000	0.000	0.000	0.000
108	A	124	ILE	0	0.035	0.029	43.672	0.000	0.000	0.000	0.000	0.000	0.000
109	A	125	LEU	0	-0.008	0.006	37.917	0.000	0.000	0.000	0.000	0.000	0.000
110	A	126	ILE	0	0.017	0.002	40.013	0.000	0.000	0.000	0.000	0.000	0.000
111	A	127	LYS	1	0.759	0.867	41.012	0.015	0.015	0.000	0.000	0.000	0.000
112	A	128	VAL	0	0.036	0.010	38.714	0.000	0.000	0.000	0.000	0.000	0.000
113	A	129	PHE	0	-0.007	-0.015	35.216	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	130	LEU	0	0.007	0.009	36.889	0.000	0.000	0.000	0.000	0.000	0.000
115	A	131	PHE	0	0.024	0.022	38.879	0.000	0.000	0.000	0.000	0.000	0.000
116	A	132	GLN	0	-0.019	-0.044	34.979	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	133	LEU	0	-0.007	0.007	32.943	0.000	0.000	0.000	0.000	0.000	0.000
118	A	134	ILE	0	0.001	0.005	35.344	0.001	0.001	0.000	0.000	0.000	0.000
119	A	135	ARG	1	0.830	0.930	36.419	0.019	0.019	0.000	0.000	0.000	0.000
120	A	136	SER	0	-0.088	-0.045	31.491	0.000	0.000	0.000	0.000	0.000	0.000
121	A	137	ILE	0	0.027	-0.007	33.210	0.001	0.001	0.000	0.000	0.000	0.000
122	A	138	GLY	0	0.006	0.002	34.774	0.002	0.002	0.000	0.000	0.000	0.000
123	A	139	CYS	0	-0.008	0.007	32.790	0.002	0.002	0.000	0.000	0.000	0.000
124	A	140	LEU	0	-0.014	-0.007	29.228	0.001	0.001	0.000	0.000	0.000	0.000
125	A	141	HIS	0	-0.078	-0.052	32.922	0.002	0.002	0.000	0.000	0.000	0.000
126	A	142	LEU	0	0.015	0.033	35.871	0.002	0.002	0.000	0.000	0.000	0.000
127	A	143	PRO	0	0.008	-0.002	36.260	0.000	0.000	0.000	0.000	0.000	0.000
128	A	144	SER	0	-0.012	-0.010	35.985	0.001	0.001	0.000	0.000	0.000	0.000
129	A	145	VAL	0	-0.040	-0.001	30.859	0.001	0.001	0.000	0.000	0.000	0.000
130	A	146	ASN	0	-0.057	-0.036	32.039	0.000	0.000	0.000	0.000	0.000	0.000
131	A	147	VAL	0	-0.028	-0.020	27.995	0.001	0.001	0.000	0.000	0.000	0.000
132	A	148	CYS	0	-0.036	0.008	30.912	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	149	HIS	0	-0.013	-0.024	26.242	0.003	0.003	0.000	0.000	0.000	0.000
134	A	150	ARG	1	0.824	0.892	27.488	0.007	0.007	0.000	0.000	0.000	0.000
135	A	151	ASP	-1	-0.758	-0.855	26.687	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	152	ILE	0	0.028	0.042	28.638	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	153	LYS	1	0.948	0.961	26.793	0.037	0.037	0.000	0.000	0.000	0.000
138	A	154	PRO	0	0.046	0.028	29.932	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	155	HIS	0	-0.040	-0.038	26.238	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	156	ASN	0	-0.054	-0.010	25.029	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	157	VAL	0	0.021	0.014	26.672	0.002	0.002	0.000	0.000	0.000	0.000
142	A	158	LEU	0	-0.047	-0.024	23.351	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	159	VAL	0	0.031	0.003	27.831	0.003	0.003	0.000	0.000	0.000	0.000
144	A	160	ASN	0	-0.005	0.007	29.891	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	161	GLU	-1	-0.829	-0.924	31.882	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	162	ALA	0	-0.023	-0.003	34.731	0.002	0.002	0.000	0.000	0.000	0.000
147	A	163	ASP	-1	-0.895	-0.967	33.412	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	164	GLY	0	0.051	0.037	35.988	0.002	0.002	0.000	0.000	0.000	0.000
149	A	165	THR	0	0.000	0.013	32.228	0.001	0.001	0.000	0.000	0.000	0.000
150	A	166	LEU	0	-0.012	-0.002	31.442	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	167	LYS	1	0.862	0.939	26.876	0.039	0.039	0.000	0.000	0.000	0.000
152	A	168	LEU	0	-0.007	0.011	27.953	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	169	CYS	0	-0.016	-0.023	22.857	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	170	ASP	-1	-0.870	-0.928	21.551	-0.044	-0.044	0.000	0.000	0.000	0.000
155	A	171	PHE	0	0.060	0.016	21.966	0.005	0.005	0.000	0.000	0.000	0.000
156	A	172	GLY	0	-0.044	-0.015	20.940	0.003	0.003	0.000	0.000	0.000	0.000
157	A	173	SER	0	-0.022	-0.006	21.568	0.004	0.004	0.000	0.000	0.000	0.000
158	A	174	ALA	0	0.019	0.033	24.754	0.004	0.004	0.000	0.000	0.000	0.000
159	A	175	LYS	1	0.750	0.856	25.926	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	176	LYS	1	0.926	0.992	27.841	0.000	0.000	0.000	0.000	0.000	0.000
161	A	177	LEU	0	-0.035	-0.014	30.962	0.002	0.002	0.000	0.000	0.000	0.000
162	A	178	SER	0	0.051	0.014	33.898	0.000	0.000	0.000	0.000	0.000	0.000
163	A	179	PRO	0	0.043	0.013	36.323	0.000	0.000	0.000	0.000	0.000	0.000
164	A	180	SER	0	-0.002	-0.001	37.703	0.000	0.000	0.000	0.000	0.000	0.000
165	A	181	GLU	-1	-0.899	-0.939	30.662	0.014	0.014	0.000	0.000	0.000	0.000
166	A	182	PRO	0	-0.006	0.017	34.909	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	183	ASN	0	-0.060	-0.044	32.360	0.001	0.001	0.000	0.000	0.000	0.000
168	A	184	VAL	0	0.060	0.042	29.034	0.000	0.000	0.000	0.000	0.000	0.000
169	A	185	ALA	0	0.066	0.041	32.385	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	186	TYR	0	-0.048	-0.039	26.292	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	187	ILE	0	-0.031	-0.014	26.354	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	188	CYS	0	0.031	0.054	28.163	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	189	SER	0	-0.058	-0.070	28.830	0.000	0.000	0.000	0.000	0.000	0.000
174	A	190	ARG	1	0.862	0.923	30.905	0.018	0.018	0.000	0.000	0.000	0.000
175	A	191	TYR	0	-0.020	-0.013	34.341	0.000	0.000	0.000	0.000	0.000	0.000
176	A	192	TYR	0	-0.046	-0.058	32.869	0.000	0.000	0.000	0.000	0.000	0.000
177	A	193	ARG	1	0.858	0.935	31.913	0.014	0.014	0.000	0.000	0.000	0.000
178	A	194	ALA	0	0.058	0.026	36.469	0.000	0.000	0.000	0.000	0.000	0.000
179	A	195	PRO	0	0.042	0.011	39.329	0.001	0.001	0.000	0.000	0.000	0.000
180	A	196	GLU	-1	-0.719	-0.856	39.763	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	197	LEU	0	-0.067	-0.025	34.679	0.001	0.001	0.000	0.000	0.000	0.000
182	A	198	ILE	0	-0.078	-0.032	37.836	0.000	0.000	0.000	0.000	0.000	0.000
183	A	199	PHE	0	-0.026	-0.018	39.808	0.000	0.000	0.000	0.000	0.000	0.000
184	A	200	GLY	0	-0.036	0.001	38.124	0.001	0.001	0.000	0.000	0.000	0.000
185	A	201	ASN	0	-0.057	-0.028	39.173	0.001	0.001	0.000	0.000	0.000	0.000
186	A	202	GLN	0	0.051	0.019	36.725	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	203	HIS	0	-0.031	-0.018	36.723	0.000	0.000	0.000	0.000	0.000	0.000
188	A	204	TYR	0	-0.003	-0.021	33.128	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	205	THR	0	0.041	0.005	38.282	0.000	0.000	0.000	0.000	0.000	0.000
190	A	206	THR	0	0.091	0.014	34.927	0.000	0.000	0.000	0.000	0.000	0.000
191	A	207	ALA	0	0.046	0.032	36.976	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	208	VAL	0	-0.020	-0.016	34.639	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	209	ASP	-1	-0.727	-0.868	32.927	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	210	ILE	0	-0.016	-0.009	35.594	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	211	TRP	0	0.022	0.024	38.152	0.000	0.000	0.000	0.000	0.000	0.000
196	A	212	SER	0	0.005	0.002	34.333	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	213	VAL	0	0.010	0.002	35.409	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	214	GLY	0	0.025	0.017	37.318	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	215	CYS	0	-0.055	-0.038	37.603	0.000	0.000	0.000	0.000	0.000	0.000
200	A	216	ILE	0	-0.013	0.010	33.243	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	217	PHE	0	0.001	-0.004	37.416	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	218	ALA	0	0.037	0.012	40.603	0.000	0.000	0.000	0.000	0.000	0.000
203	A	219	GLU	-1	-0.818	-0.884	35.723	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	220	MET	0	-0.077	-0.038	37.697	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	221	MET	0	-0.061	-0.005	39.930	0.000	0.000	0.000	0.000	0.000	0.000
206	A	222	LEU	0	0.007	0.027	42.363	0.001	0.001	0.000	0.000	0.000	0.000
207	A	223	GLY	0	-0.017	-0.008	39.979	0.000	0.000	0.000	0.000	0.000	0.000
208	A	224	GLU	-1	-1.001	-1.003	38.525	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	225	PRO	0	-0.049	-0.026	36.208	0.001	0.001	0.000	0.000	0.000	0.000
210	A	226	ILE	0	0.060	0.032	38.857	0.001	0.001	0.000	0.000	0.000	0.000
211	A	227	PHE	0	0.003	0.006	40.452	0.001	0.001	0.000	0.000	0.000	0.000
212	A	228	ARG	1	1.006	0.997	36.060	0.022	0.022	0.000	0.000	0.000	0.000
213	A	229	GLY	0	0.060	0.038	39.407	0.000	0.000	0.000	0.000	0.000	0.000
214	A	230	ASP	-1	-0.876	-0.942	37.892	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	231	ASN	0	-0.070	-0.056	37.492	0.001	0.001	0.000	0.000	0.000	0.000
216	A	232	SER	0	0.020	0.001	37.999	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	233	ALA	0	0.050	0.032	39.385	0.000	0.000	0.000	0.000	0.000	0.000
218	A	234	GLY	0	0.047	0.012	42.244	0.000	0.000	0.000	0.000	0.000	0.000
219	A	235	GLN	0	-0.022	-0.015	38.696	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	236	LEU	0	0.022	0.015	41.370	0.000	0.000	0.000	0.000	0.000	0.000
221	A	237	HIS	0	-0.035	-0.010	44.248	0.001	0.001	0.000	0.000	0.000	0.000
222	A	238	GLU	-1	-0.896	-0.963	42.984	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	239	ILE	0	-0.009	0.008	41.527	0.000	0.000	0.000	0.000	0.000	0.000
224	A	240	VAL	0	0.007	0.013	45.632	0.000	0.000	0.000	0.000	0.000	0.000
225	A	241	ARG	1	0.900	0.961	48.326	0.012	0.012	0.000	0.000	0.000	0.000
226	A	242	VAL	0	-0.006	0.001	47.146	0.000	0.000	0.000	0.000	0.000	0.000
227	A	243	LEU	0	-0.026	-0.026	46.339	0.000	0.000	0.000	0.000	0.000	0.000
228	A	244	GLY	0	0.034	0.035	50.223	0.000	0.000	0.000	0.000	0.000	0.000
229	A	245	CYS	0	-0.053	-0.012	51.631	0.000	0.000	0.000	0.000	0.000	0.000
230	A	246	PRO	0	-0.019	0.016	50.000	0.000	0.000	0.000	0.000	0.000	0.000
231	A	247	SER	0	0.078	0.031	52.329	0.000	0.000	0.000	0.000	0.000	0.000
232	A	248	ARG	1	0.998	0.980	53.621	0.002	0.002	0.000	0.000	0.000	0.000
233	A	249	GLU	-1	-0.867	-0.919	52.935	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	250	VAL	0	0.056	0.033	48.622	0.000	0.000	0.000	0.000	0.000	0.000
235	A	251	LEU	0	0.010	0.020	49.510	0.000	0.000	0.000	0.000	0.000	0.000
236	A	252	ARG	1	0.922	0.966	50.213	0.001	0.001	0.000	0.000	0.000	0.000
237	A	253	LYS	1	0.780	0.880	48.852	0.002	0.002	0.000	0.000	0.000	0.000
238	A	254	LEU	0	0.006	0.005	44.295	0.000	0.000	0.000	0.000	0.000	0.000
239	A	255	ASN	0	-0.020	-0.009	45.299	0.001	0.001	0.000	0.000	0.000	0.000
240	A	256	PRO	0	0.044	0.013	47.152	0.000	0.000	0.000	0.000	0.000	0.000
241	A	257	SER	0	-0.024	-0.008	48.341	0.000	0.000	0.000	0.000	0.000	0.000
242	A	258	HIS	0	-0.060	-0.025	47.149	0.000	0.000	0.000	0.000	0.000	0.000
243	A	259	THR	0	0.012	0.008	51.109	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	260	ASP	-1	-0.891	-0.957	53.580	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	261	VAL	0	-0.004	-0.029	54.878	0.000	0.000	0.000	0.000	0.000	0.000
246	A	262	ASP	-1	-0.867	-0.921	56.445	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	263	LEU	0	-0.098	-0.039	53.034	0.000	0.000	0.000	0.000	0.000	0.000
248	A	264	TYR	0	-0.069	-0.057	48.824	0.000	0.000	0.000	0.000	0.000	0.000
249	A	265	ASN	0	0.027	0.008	53.185	0.000	0.000	0.000	0.000	0.000	0.000
250	A	266	SER	0	-0.037	-0.022	52.663	0.000	0.000	0.000	0.000	0.000	0.000
251	A	267	LYS	1	0.962	0.970	55.851	0.006	0.006	0.000	0.000	0.000	0.000
252	A	268	GLY	0	0.062	0.050	53.102	0.000	0.000	0.000	0.000	0.000	0.000
253	A	269	ILE	0	-0.096	-0.044	50.710	0.000	0.000	0.000	0.000	0.000	0.000
254	A	270	PRO	0	0.015	0.022	52.317	0.000	0.000	0.000	0.000	0.000	0.000
255	A	271	TRP	0	0.088	0.002	46.720	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	272	SER	0	0.000	0.001	51.409	0.000	0.000	0.000	0.000	0.000	0.000
257	A	273	ASN	0	-0.035	-0.019	53.772	0.000	0.000	0.000	0.000	0.000	0.000
258	A	274	VAL	0	-0.020	0.025	47.232	0.000	0.000	0.000	0.000	0.000	0.000
259	A	275	PHE	0	-0.043	-0.032	44.895	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	276	SER	0	-0.014	-0.020	49.549	0.000	0.000	0.000	0.000	0.000	0.000
261	A	277	ASP	-1	-0.950	-0.965	48.916	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	278	HIS	0	-0.032	-0.021	46.167	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	279	SER	0	-0.004	0.006	49.657	0.001	0.001	0.000	0.000	0.000	0.000
264	A	280	LEU	0	0.000	-0.008	47.197	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	281	LYS	1	0.890	0.942	51.199	0.015	0.015	0.000	0.000	0.000	0.000
266	A	282	ASP	-1	-0.840	-0.914	50.779	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	283	ALA	0	0.030	0.019	51.549	0.000	0.000	0.000	0.000	0.000	0.000
268	A	284	LYS	1	0.855	0.906	52.146	0.010	0.010	0.000	0.000	0.000	0.000
269	A	285	GLU	-1	-0.788	-0.883	51.549	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	286	ALA	0	0.034	0.014	47.689	0.000	0.000	0.000	0.000	0.000	0.000
271	A	287	TYR	0	0.002	-0.016	48.169	0.000	0.000	0.000	0.000	0.000	0.000
272	A	288	ASP	-1	-0.869	-0.880	50.251	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	289	LEU	0	0.007	0.004	44.596	0.000	0.000	0.000	0.000	0.000	0.000
274	A	290	LEU	0	-0.033	-0.025	43.942	0.000	0.000	0.000	0.000	0.000	0.000
275	A	291	SER	0	0.015	-0.006	46.117	0.000	0.000	0.000	0.000	0.000	0.000
276	A	292	ALA	0	0.014	0.024	47.673	0.001	0.001	0.000	0.000	0.000	0.000
277	A	293	LEU	0	-0.019	-0.001	41.768	0.000	0.000	0.000	0.000	0.000	0.000
278	A	294	LEU	0	-0.051	-0.028	41.742	0.000	0.000	0.000	0.000	0.000	0.000
279	A	295	GLN	0	0.022	0.021	44.981	0.001	0.001	0.000	0.000	0.000	0.000
280	A	296	TYR	0	0.002	-0.027	45.683	0.000	0.000	0.000	0.000	0.000	0.000
281	A	297	LEU	0	0.030	0.013	46.038	0.000	0.000	0.000	0.000	0.000	0.000
282	A	298	PRO	0	-0.024	-0.013	42.882	0.000	0.000	0.000	0.000	0.000	0.000
283	A	299	GLU	-1	-0.977	-0.992	44.644	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	300	GLU	-1	-0.929	-0.970	46.781	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	301	ARG	1	0.679	0.839	41.115	0.008	0.008	0.000	0.000	0.000	0.000
286	A	302	MET	0	0.005	0.010	45.566	0.000	0.000	0.000	0.000	0.000	0.000
287	A	303	LYS	1	0.983	0.980	42.865	0.005	0.005	0.000	0.000	0.000	0.000
288	A	304	PRO	0	0.019	0.015	38.952	0.000	0.000	0.000	0.000	0.000	0.000
289	A	305	TYR	0	0.021	-0.042	38.626	0.000	0.000	0.000	0.000	0.000	0.000
290	A	306	GLU	-1	-0.883	-0.935	43.681	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	307	ALA	0	-0.013	-0.017	43.108	0.000	0.000	0.000	0.000	0.000	0.000
292	A	308	LEU	0	-0.070	-0.034	40.371	0.000	0.000	0.000	0.000	0.000	0.000
293	A	309	CYS	0	-0.028	-0.011	44.456	0.000	0.000	0.000	0.000	0.000	0.000
294	A	310	HIS	0	-0.047	-0.036	47.579	0.000	0.000	0.000	0.000	0.000	0.000
295	A	311	PRO	0	0.075	0.020	49.216	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	312	TYR	0	-0.001	0.009	44.205	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	313	PHE	0	-0.016	-0.027	42.732	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	314	ASP	-1	-0.788	-0.876	47.537	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	315	GLU	-1	-0.842	-0.916	48.591	-0.015	-0.015	0.000	0.000	0.000	0.000
300	A	316	LEU	0	-0.041	-0.006	43.177	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	317	HIS	0	0.019	0.007	46.952	0.000	0.000	0.000	0.000	0.000	0.000
302	A	318	ASP	-1	-0.898	-0.930	49.180	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	319	PRO	0	0.001	0.005	49.767	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	320	ALA	0	-0.043	-0.036	50.275	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	321	THR	0	-0.063	-0.045	46.758	0.000	0.000	0.000	0.000	0.000	0.000
306	A	322	LYS	1	0.842	0.933	45.877	0.017	0.017	0.000	0.000	0.000	0.000
307	A	323	LEU	0	-0.020	-0.016	39.467	0.000	0.000	0.000	0.000	0.000	0.000
308	A	324	PRO	0	-0.004	-0.016	41.619	0.001	0.001	0.000	0.000	0.000	0.000
309	A	325	ASN	0	-0.051	-0.019	39.809	0.001	0.001	0.000	0.000	0.000	0.000
310	A	326	ASN	0	-0.025	-0.022	44.028	0.000	0.000	0.000	0.000	0.000	0.000
311	A	327	LYS	1	0.898	0.978	36.574	0.030	0.030	0.000	0.000	0.000	0.000
312	A	328	ASP	-1	-0.835	-0.917	42.830	-0.019	-0.019	0.000	0.000	0.000	0.000
313	A	329	LEU	0	0.005	-0.013	41.636	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	330	PRO	0	-0.020	-0.008	36.875	0.000	0.000	0.000	0.000	0.000	0.000
315	A	331	GLU	-1	-0.916	-0.960	36.586	-0.024	-0.024	0.000	0.000	0.000	0.000
316	A	332	ASP	-1	-0.823	-0.922	34.608	-0.022	-0.022	0.000	0.000	0.000	0.000
317	A	333	LEU	0	-0.067	-0.007	37.815	0.001	0.001	0.000	0.000	0.000	0.000
318	A	334	PHE	0	0.047	0.000	39.434	0.001	0.001	0.000	0.000	0.000	0.000
319	A	335	ARG	1	0.868	0.946	33.466	0.022	0.022	0.000	0.000	0.000	0.000
320	A	336	PHE	0	-0.024	-0.015	38.049	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	337	LEU	0	-0.006	-0.002	33.273	0.000	0.000	0.000	0.000	0.000	0.000
322	A	338	PRO	0	0.053	0.016	37.375	0.001	0.001	0.000	0.000	0.000	0.000
323	A	339	ASN	0	0.000	-0.019	35.675	0.000	0.000	0.000	0.000	0.000	0.000
324	A	340	GLU	-1	-0.739	-0.847	37.113	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	341	ILE	0	-0.004	-0.003	39.997	0.001	0.001	0.000	0.000	0.000	0.000
326	A	342	GLU	-1	-0.968	-0.977	42.318	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	343	VAL	0	-0.083	-0.040	41.059	0.001	0.001	0.000	0.000	0.000	0.000
328	A	344	MET	0	-0.067	-0.005	42.267	0.000	0.000	0.000	0.000	0.000	0.000
329	A	345	SER	0	0.032	0.016	45.968	0.000	0.000	0.000	0.000	0.000	0.000
330	A	346	GLU	-1	-0.815	-0.912	49.525	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	347	ALA	0	-0.001	-0.004	51.924	0.000	0.000	0.000	0.000	0.000	0.000
332	A	348	GLN	0	0.003	-0.012	46.627	0.000	0.000	0.000	0.000	0.000	0.000
333	A	349	LYS	1	0.890	0.929	47.471	0.005	0.005	0.000	0.000	0.000	0.000
334	A	350	ALA	0	-0.046	-0.017	48.818	0.000	0.000	0.000	0.000	0.000	0.000
335	A	351	LYS	1	0.814	0.907	49.420	0.010	0.010	0.000	0.000	0.000	0.000
336	A	352	LEU	0	-0.030	-0.023	43.980	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	353	VAL	0	-0.021	0.011	44.657	-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:7:ALA)