FMO DATABASE

FMODB ID: 85VRY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5494261.125851
FMO2-HF: Nuclear repulsion	5356679.477789
FMO2-HF: Total energy	-137581.648063
FMO2-MP2: Total energy	-137978.512308

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.
-1.026	1.989	0.952	-1.509	-2.458	0.004

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 : 0.048 / 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	9	ALA	0	-0.014	-0.005	3.838	-0.821	0.251	-0.005	-0.650	-0.416	0.003
4	A	10	ASP	-1	-0.774	-0.871	6.393	0.181	0.181	0.000	0.000	0.000	0.000
5	A	11	GLU	-1	-0.780	-0.859	8.353	0.694	0.694	0.000	0.000	0.000	0.000
6	A	12	ARG	1	0.837	0.907	10.697	0.084	0.084	0.000	0.000	0.000	0.000
7	A	13	SER	0	-0.050	-0.067	7.514	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	14	ARG	1	0.852	0.918	6.334	-0.910	-0.910	0.000	0.000	0.000	0.000
9	A	15	LYS	1	0.919	0.956	7.424	-0.192	-0.192	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.818	-0.896	10.549	0.100	0.100	0.000	0.000	0.000	0.000
11	A	17	MET	0	-0.016	-0.004	2.367	-0.552	-0.476	0.906	-0.243	-0.740	0.000
12	A	18	ASP	-1	-0.890	-0.934	8.080	0.883	0.883	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.748	0.866	10.134	-0.153	-0.153	0.000	0.000	0.000	0.000
14	A	20	PHE	0	-0.021	-0.028	10.992	-0.053	-0.053	0.000	0.000	0.000	0.000
15	A	21	GLN	0	-0.082	-0.030	10.917	0.105	0.105	0.000	0.000	0.000	0.000
16	A	22	VAL	0	-0.023	-0.010	8.749	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	23	GLU	-1	-0.891	-0.935	11.833	0.115	0.115	0.000	0.000	0.000	0.000
18	A	34	VAL	0	-0.008	-0.004	13.833	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	35	GLN	0	-0.052	-0.021	8.435	0.009	0.009	0.000	0.000	0.000	0.000
20	A	36	LEU	0	0.037	0.015	12.889	0.005	0.005	0.000	0.000	0.000	0.000
21	A	37	GLY	0	0.057	0.024	13.886	0.013	0.013	0.000	0.000	0.000	0.000
22	A	38	DLY	1	0.898	0.985	14.833	-0.084	-0.084	0.000	0.000	0.000	0.000
23	A	39	GLU	-1	-0.843	-0.907	14.912	0.113	0.113	0.000	0.000	0.000	0.000
24	A	40	LYS	1	0.807	0.893	11.651	-0.380	-0.380	0.000	0.000	0.000	0.000
25	A	41	SER	0	-0.026	0.003	17.115	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	42	THR	0	0.054	0.019	19.716	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	43	GLY	0	0.016	0.020	20.513	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	44	MET	0	0.006	-0.005	20.454	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	45	SER	0	-0.013	-0.034	18.348	0.014	0.014	0.000	0.000	0.000	0.000
30	A	46	VAL	0	0.007	0.000	14.692	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	47	ALA	0	-0.014	-0.002	15.348	0.002	0.002	0.000	0.000	0.000	0.000
32	A	48	ILE	0	0.002	-0.008	9.235	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	49	LYS	1	0.840	0.923	12.395	0.130	0.130	0.000	0.000	0.000	0.000
34	A	50	LYS	1	0.952	0.992	5.132	1.149	1.149	0.000	0.000	0.000	0.000
35	A	51	VAL	0	-0.016	-0.017	11.389	0.019	0.019	0.000	0.000	0.000	0.000
36	A	52	ILE	0	-0.030	-0.009	11.806	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	53	GLN	0	-0.002	-0.005	12.259	0.094	0.094	0.000	0.000	0.000	0.000
38	A	54	ASP	-1	-0.770	-0.856	13.962	-0.284	-0.284	0.000	0.000	0.000	0.000
39	A	55	PRO	0	0.013	-0.001	16.192	0.019	0.019	0.000	0.000	0.000	0.000
40	A	56	ARG	1	0.819	0.879	18.223	0.231	0.231	0.000	0.000	0.000	0.000
41	A	57	PHE	0	-0.047	-0.020	19.894	0.023	0.023	0.000	0.000	0.000	0.000
42	A	58	ARG	1	0.998	1.000	19.223	0.101	0.101	0.000	0.000	0.000	0.000
43	A	59	ASN	0	0.023	0.008	17.086	0.030	0.030	0.000	0.000	0.000	0.000
44	A	60	ARG	1	0.896	0.927	19.600	0.120	0.120	0.000	0.000	0.000	0.000
45	A	61	GLU	-1	-0.787	-0.868	18.806	-0.142	-0.142	0.000	0.000	0.000	0.000
46	A	62	LEU	0	0.008	-0.001	16.179	0.011	0.011	0.000	0.000	0.000	0.000
47	A	63	GLN	0	-0.029	-0.018	19.365	0.008	0.008	0.000	0.000	0.000	0.000
48	A	64	ILE	0	-0.003	0.001	22.744	0.012	0.012	0.000	0.000	0.000	0.000
49	A	65	MET	0	0.000	-0.008	20.131	0.009	0.009	0.000	0.000	0.000	0.000
50	A	66	GLN	0	-0.038	-0.028	19.876	0.003	0.003	0.000	0.000	0.000	0.000
51	A	67	ASP	-1	-0.800	-0.880	22.966	-0.050	-0.050	0.000	0.000	0.000	0.000
52	A	68	LEU	0	-0.020	-0.015	25.500	0.007	0.007	0.000	0.000	0.000	0.000
53	A	69	ALA	0	-0.034	-0.012	23.277	0.006	0.006	0.000	0.000	0.000	0.000
54	A	70	VAL	0	-0.027	-0.012	25.417	0.007	0.007	0.000	0.000	0.000	0.000
55	A	71	LEU	0	-0.044	-0.019	28.262	0.004	0.004	0.000	0.000	0.000	0.000
56	A	72	HIS	0	-0.068	-0.027	26.713	0.007	0.007	0.000	0.000	0.000	0.000
57	A	73	HIS	0	0.051	0.022	28.999	0.002	0.002	0.000	0.000	0.000	0.000
58	A	74	PRO	0	0.022	0.019	29.754	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	75	ASN	0	-0.036	-0.038	31.009	0.001	0.001	0.000	0.000	0.000	0.000
60	A	76	ILE	0	-0.045	-0.017	26.314	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	77	VAL	0	-0.041	0.000	22.568	0.004	0.004	0.000	0.000	0.000	0.000
62	A	78	GLN	0	0.050	0.027	22.799	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	79	LEU	0	-0.046	-0.023	17.113	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	80	GLN	0	-0.004	-0.002	16.770	0.003	0.003	0.000	0.000	0.000	0.000
65	A	81	SER	0	-0.052	-0.055	13.615	0.009	0.009	0.000	0.000	0.000	0.000
66	A	82	TYR	0	0.040	0.025	12.791	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	83	PHE	0	0.014	0.014	5.810	0.070	0.070	0.000	0.000	0.000	0.000
68	A	84	TYR	0	0.039	0.016	8.465	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	85	THR	0	-0.008	-0.004	3.369	-0.160	0.286	0.027	-0.144	-0.330	0.000
70	A	86	LEU	0	0.008	-0.002	3.307	0.125	1.144	0.026	-0.431	-0.614	0.001
71	A	87	GLY	0	-0.006	0.002	4.211	-0.176	0.036	-0.001	-0.035	-0.176	0.000
72	A	88	GLU	-1	-0.903	-0.948	4.809	-2.165	-1.975	-0.001	-0.006	-0.182	0.000
73	A	89	ARG	1	0.875	0.912	7.585	0.694	0.694	0.000	0.000	0.000	0.000
74	A	90	ASP	-1	-0.827	-0.925	9.692	-0.473	-0.473	0.000	0.000	0.000	0.000
75	A	91	ARG	1	0.889	0.951	5.715	0.791	0.791	0.000	0.000	0.000	0.000
76	A	92	ARG	1	0.803	0.895	7.689	0.438	0.438	0.000	0.000	0.000	0.000
77	A	93	ASP	-1	-0.841	-0.899	9.752	-0.539	-0.539	0.000	0.000	0.000	0.000
78	A	94	ILE	0	0.040	0.016	8.079	-0.268	-0.268	0.000	0.000	0.000	0.000
79	A	95	TYR	0	-0.022	-0.010	7.265	0.193	0.193	0.000	0.000	0.000	0.000
80	A	96	LEU	0	-0.004	0.003	8.624	-0.081	-0.081	0.000	0.000	0.000	0.000
81	A	97	ASN	0	-0.060	-0.044	6.764	0.033	0.033	0.000	0.000	0.000	0.000
82	A	98	VAL	0	0.009	-0.006	10.375	0.047	0.047	0.000	0.000	0.000	0.000
83	A	99	VAL	0	0.018	0.021	11.803	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	100	MET	0	0.024	0.017	14.449	0.008	0.008	0.000	0.000	0.000	0.000
85	A	101	GLU	-1	-0.762	-0.857	18.008	0.000	0.000	0.000	0.000	0.000	0.000
86	A	102	TYR	0	-0.016	-0.018	19.336	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	103	VAL	0	0.034	0.011	21.215	0.011	0.011	0.000	0.000	0.000	0.000
88	A	104	PRO	0	0.014	0.013	23.250	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	105	ASP	-1	-0.811	-0.903	24.221	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	106	THR	0	0.006	0.000	25.918	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	107	LEU	0	0.062	0.023	28.443	0.003	0.003	0.000	0.000	0.000	0.000
92	A	108	HIS	0	0.003	0.005	29.985	0.001	0.001	0.000	0.000	0.000	0.000
93	A	109	ARG	1	0.773	0.878	25.215	0.034	0.034	0.000	0.000	0.000	0.000
94	A	110	CYS	0	0.012	0.030	31.434	0.002	0.002	0.000	0.000	0.000	0.000
95	A	111	CYS	0	0.038	0.010	33.805	0.002	0.002	0.000	0.000	0.000	0.000
96	A	112	ARG	1	0.913	0.957	30.482	0.033	0.033	0.000	0.000	0.000	0.000
97	A	113	ASN	0	-0.010	-0.018	32.650	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	114	TYR	0	-0.060	-0.043	36.659	0.002	0.002	0.000	0.000	0.000	0.000
99	A	115	TYR	0	0.077	0.024	39.352	0.001	0.001	0.000	0.000	0.000	0.000
100	A	116	ARG	1	0.880	0.946	34.048	0.022	0.022	0.000	0.000	0.000	0.000
101	A	117	ARG	1	0.835	0.917	39.956	0.013	0.013	0.000	0.000	0.000	0.000
102	A	118	GLN	0	-0.020	-0.004	42.913	0.002	0.002	0.000	0.000	0.000	0.000
103	A	119	VAL	0	-0.009	0.008	43.285	0.001	0.001	0.000	0.000	0.000	0.000
104	A	120	ALA	0	0.058	0.027	43.139	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	121	PRO	0	-0.039	-0.016	39.560	0.002	0.002	0.000	0.000	0.000	0.000
106	A	122	PRO	0	0.021	0.003	41.470	0.000	0.000	0.000	0.000	0.000	0.000
107	A	123	PRO	0	0.066	0.021	43.366	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	124	ILE	0	0.028	0.022	43.937	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	125	LEU	0	0.005	0.013	37.696	0.000	0.000	0.000	0.000	0.000	0.000
110	A	126	ILE	0	0.014	0.003	40.040	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	127	LYS	1	0.762	0.868	41.043	0.011	0.011	0.000	0.000	0.000	0.000
112	A	128	VAL	0	0.043	0.013	38.766	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	129	PHE	0	-0.006	-0.014	35.172	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	130	LEU	0	0.007	0.009	36.924	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	131	PHE	0	0.033	0.025	38.917	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	132	GLN	0	-0.016	-0.042	34.992	0.000	0.000	0.000	0.000	0.000	0.000
117	A	133	LEU	0	-0.020	-0.001	32.999	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	134	ILE	0	0.009	0.005	35.384	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	135	ARG	1	0.823	0.912	36.488	0.012	0.012	0.000	0.000	0.000	0.000
120	A	136	SER	0	-0.092	-0.045	31.533	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	137	ILE	0	0.022	-0.010	33.259	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	138	GLY	0	0.003	0.004	34.823	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	139	CYS	0	-0.016	0.008	33.701	0.000	0.000	0.000	0.000	0.000	0.000
124	A	140	LEU	0	-0.003	-0.006	29.138	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	141	HIS	0	-0.074	-0.047	32.976	0.000	0.000	0.000	0.000	0.000	0.000
126	A	142	LEU	0	0.017	0.032	35.972	0.001	0.001	0.000	0.000	0.000	0.000
127	A	143	PRO	0	0.024	0.003	36.318	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	144	SER	0	-0.021	-0.015	36.267	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	145	VAL	0	-0.039	-0.004	30.960	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	146	ASN	0	-0.056	-0.033	32.098	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	147	VAL	0	-0.028	-0.020	28.112	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	148	CYS	0	-0.077	-0.023	30.987	0.004	0.004	0.000	0.000	0.000	0.000
133	A	149	HIS	0	-0.008	-0.023	26.266	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	150	ARG	1	0.818	0.880	27.418	0.085	0.085	0.000	0.000	0.000	0.000
135	A	151	ASP	-1	-0.715	-0.819	26.743	-0.091	-0.091	0.000	0.000	0.000	0.000
136	A	152	ILE	0	0.026	0.037	28.679	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	153	LYS	1	0.851	0.897	25.818	0.089	0.089	0.000	0.000	0.000	0.000
138	A	154	PRO	0	0.037	0.024	29.966	0.000	0.000	0.000	0.000	0.000	0.000
139	A	155	HIS	0	-0.027	-0.029	26.338	0.001	0.001	0.000	0.000	0.000	0.000
140	A	156	ASN	0	-0.060	-0.019	25.385	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	157	VAL	0	0.036	0.023	26.706	0.001	0.001	0.000	0.000	0.000	0.000
142	A	158	LEU	0	-0.041	-0.018	23.247	0.000	0.000	0.000	0.000	0.000	0.000
143	A	159	VAL	0	0.028	0.002	27.859	0.001	0.001	0.000	0.000	0.000	0.000
144	A	160	ASN	0	-0.021	0.002	29.912	0.000	0.000	0.000	0.000	0.000	0.000
145	A	161	GLU	-1	-0.839	-0.918	31.902	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	162	ALA	0	-0.025	-0.001	34.745	0.000	0.000	0.000	0.000	0.000	0.000
147	A	163	ASP	-1	-0.846	-0.934	33.623	0.007	0.007	0.000	0.000	0.000	0.000
148	A	164	GLY	0	0.043	0.032	36.016	0.000	0.000	0.000	0.000	0.000	0.000
149	A	165	THR	0	0.002	0.012	32.344	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	166	LEU	0	-0.022	-0.010	31.473	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	167	LYS	1	0.831	0.911	26.709	0.010	0.010	0.000	0.000	0.000	0.000
152	A	168	LEU	0	-0.012	0.009	28.057	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	169	CYS	0	0.001	-0.014	22.910	0.001	0.001	0.000	0.000	0.000	0.000
154	A	170	ASP	-1	-0.850	-0.917	21.255	-0.123	-0.123	0.000	0.000	0.000	0.000
155	A	171	PHE	0	0.076	0.027	22.025	0.001	0.001	0.000	0.000	0.000	0.000
156	A	172	GLY	0	-0.044	-0.035	20.966	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	173	SER	0	-0.015	0.002	21.618	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	174	ALA	0	0.006	0.030	24.805	0.007	0.007	0.000	0.000	0.000	0.000
159	A	175	LYS	1	0.739	0.845	25.983	0.077	0.077	0.000	0.000	0.000	0.000
160	A	176	LYS	1	0.877	0.947	28.028	0.069	0.069	0.000	0.000	0.000	0.000
161	A	177	LEU	0	-0.033	-0.010	31.022	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	178	SER	0	0.049	0.014	33.925	0.005	0.005	0.000	0.000	0.000	0.000
163	A	179	PRO	0	0.046	0.011	36.335	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	180	SER	0	0.002	0.003	36.600	0.000	0.000	0.000	0.000	0.000	0.000
165	A	181	GLU	-1	-0.834	-0.889	30.589	-0.093	-0.093	0.000	0.000	0.000	0.000
166	A	182	PRO	0	0.015	0.026	34.705	0.001	0.001	0.000	0.000	0.000	0.000
167	A	183	ASN	0	-0.072	-0.053	32.368	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	184	VAL	0	0.054	0.037	29.009	0.003	0.003	0.000	0.000	0.000	0.000
169	A	185	ALA	0	0.065	0.029	32.395	0.002	0.002	0.000	0.000	0.000	0.000
170	A	186	TYR	0	-0.030	-0.035	26.600	0.004	0.004	0.000	0.000	0.000	0.000
171	A	187	ILE	0	-0.039	-0.014	26.214	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	188	CYS	0	0.017	0.050	28.183	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	189	SER	0	-0.020	-0.047	28.873	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	190	ARG	1	0.841	0.905	30.942	0.073	0.073	0.000	0.000	0.000	0.000
175	A	191	TYR	0	-0.018	-0.011	34.344	0.002	0.002	0.000	0.000	0.000	0.000
176	A	192	TYR	0	-0.045	-0.053	32.595	0.001	0.001	0.000	0.000	0.000	0.000
177	A	193	ARG	1	0.849	0.932	32.036	0.076	0.076	0.000	0.000	0.000	0.000
178	A	194	ALA	0	0.066	0.031	36.510	0.002	0.002	0.000	0.000	0.000	0.000
179	A	195	PRO	0	0.048	0.015	39.374	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	196	GLU	-1	-0.712	-0.836	39.712	-0.048	-0.048	0.000	0.000	0.000	0.000
181	A	197	LEU	0	-0.049	-0.018	34.615	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	198	ILE	0	-0.081	-0.037	37.851	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	199	PHE	0	-0.023	-0.016	39.824	0.000	0.000	0.000	0.000	0.000	0.000
184	A	200	GLY	0	-0.020	0.010	38.137	0.000	0.000	0.000	0.000	0.000	0.000
185	A	201	ASN	0	-0.056	-0.031	39.185	0.001	0.001	0.000	0.000	0.000	0.000
186	A	202	GLN	0	-0.005	-0.008	36.276	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	203	HIS	0	-0.001	-0.002	36.734	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	204	TYR	0	0.006	-0.004	32.973	0.001	0.001	0.000	0.000	0.000	0.000
189	A	205	THR	0	0.045	0.009	38.298	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	206	THR	0	0.110	0.022	34.914	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	207	ALA	0	0.030	0.023	37.030	0.000	0.000	0.000	0.000	0.000	0.000
192	A	208	VAL	0	-0.017	-0.014	34.672	0.001	0.001	0.000	0.000	0.000	0.000
193	A	209	ASP	-1	-0.714	-0.849	32.901	-0.059	-0.059	0.000	0.000	0.000	0.000
194	A	210	ILE	0	-0.012	0.000	35.642	0.001	0.001	0.000	0.000	0.000	0.000
195	A	211	TRP	0	0.025	0.027	38.333	0.002	0.002	0.000	0.000	0.000	0.000
196	A	212	SER	0	-0.016	-0.009	34.346	0.000	0.000	0.000	0.000	0.000	0.000
197	A	213	VAL	0	0.024	0.008	35.380	0.001	0.001	0.000	0.000	0.000	0.000
198	A	214	GLY	0	0.026	0.018	37.359	0.002	0.002	0.000	0.000	0.000	0.000
199	A	215	CYS	0	-0.057	-0.039	37.679	0.001	0.001	0.000	0.000	0.000	0.000
200	A	216	ILE	0	-0.011	0.006	33.419	0.000	0.000	0.000	0.000	0.000	0.000
201	A	217	PHE	0	0.003	-0.003	37.450	0.002	0.002	0.000	0.000	0.000	0.000
202	A	218	ALA	0	0.038	0.013	40.637	0.002	0.002	0.000	0.000	0.000	0.000
203	A	219	GLU	-1	-0.799	-0.882	35.549	-0.043	-0.043	0.000	0.000	0.000	0.000
204	A	220	MET	0	-0.075	-0.033	37.727	0.001	0.001	0.000	0.000	0.000	0.000
205	A	221	MET	0	-0.070	-0.009	39.956	0.002	0.002	0.000	0.000	0.000	0.000
206	A	222	LEU	0	0.008	0.026	42.379	0.001	0.001	0.000	0.000	0.000	0.000
207	A	223	GLY	0	-0.013	-0.009	39.994	0.001	0.001	0.000	0.000	0.000	0.000
208	A	224	GLU	-1	-0.999	-1.001	38.548	-0.036	-0.036	0.000	0.000	0.000	0.000
209	A	225	PRO	0	-0.050	-0.030	36.149	0.001	0.001	0.000	0.000	0.000	0.000
210	A	226	ILE	0	0.060	0.038	38.883	0.001	0.001	0.000	0.000	0.000	0.000
211	A	227	PHE	0	0.016	0.009	40.547	0.000	0.000	0.000	0.000	0.000	0.000
212	A	228	ARG	1	0.957	0.970	36.783	0.047	0.047	0.000	0.000	0.000	0.000
213	A	229	GLY	0	0.055	0.036	39.414	0.001	0.001	0.000	0.000	0.000	0.000
214	A	230	ASP	-1	-0.833	-0.905	37.912	-0.057	-0.057	0.000	0.000	0.000	0.000
215	A	231	ASN	0	-0.057	-0.043	37.503	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	232	SER	0	0.067	0.018	38.095	0.001	0.001	0.000	0.000	0.000	0.000
217	A	233	ALA	0	0.024	0.025	39.401	0.002	0.002	0.000	0.000	0.000	0.000
218	A	234	GLY	0	0.030	0.001	42.257	0.002	0.002	0.000	0.000	0.000	0.000
219	A	235	GLN	0	-0.041	-0.030	38.564	0.000	0.000	0.000	0.000	0.000	0.000
220	A	236	LEU	0	0.028	0.016	41.389	0.002	0.002	0.000	0.000	0.000	0.000
221	A	237	HIS	0	-0.056	-0.029	44.267	0.003	0.003	0.000	0.000	0.000	0.000
222	A	238	GLU	-1	-0.808	-0.893	43.288	-0.035	-0.035	0.000	0.000	0.000	0.000
223	A	239	ILE	0	-0.005	0.010	41.467	0.001	0.001	0.000	0.000	0.000	0.000
224	A	240	VAL	0	0.002	0.011	45.668	0.002	0.002	0.000	0.000	0.000	0.000
225	A	241	ARG	1	0.864	0.924	47.151	0.034	0.034	0.000	0.000	0.000	0.000
226	A	242	VAL	0	-0.018	-0.004	47.121	0.002	0.002	0.000	0.000	0.000	0.000
227	A	243	LEU	0	-0.014	-0.018	46.108	0.001	0.001	0.000	0.000	0.000	0.000
228	A	244	GLY	0	0.027	0.029	50.260	0.001	0.001	0.000	0.000	0.000	0.000
229	A	245	CYS	0	-0.046	-0.008	51.670	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	246	PRO	0	-0.021	0.013	49.943	0.001	0.001	0.000	0.000	0.000	0.000
231	A	247	SER	0	0.065	0.022	52.373	0.000	0.000	0.000	0.000	0.000	0.000
232	A	248	ARG	1	0.978	0.972	53.638	0.026	0.026	0.000	0.000	0.000	0.000
233	A	249	GLU	-1	-0.775	-0.861	53.033	-0.029	-0.029	0.000	0.000	0.000	0.000
234	A	250	VAL	0	0.040	0.025	48.634	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	251	LEU	0	0.018	0.020	49.573	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	252	ARG	1	0.795	0.882	50.227	0.028	0.028	0.000	0.000	0.000	0.000
237	A	253	LYS	1	0.804	0.895	48.645	0.030	0.030	0.000	0.000	0.000	0.000
238	A	254	LEU	0	-0.030	-0.013	44.549	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	255	ASN	0	-0.025	-0.010	45.312	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	256	PRO	0	0.056	0.023	47.181	0.001	0.001	0.000	0.000	0.000	0.000
241	A	257	SER	0	-0.021	-0.004	48.070	0.002	0.002	0.000	0.000	0.000	0.000
242	A	258	HIS	0	-0.062	-0.027	47.249	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	259	THR	0	0.036	0.021	51.122	0.000	0.000	0.000	0.000	0.000	0.000
244	A	260	ASP	-1	-0.894	-0.954	53.593	-0.028	-0.028	0.000	0.000	0.000	0.000
245	A	261	VAL	0	0.005	-0.024	54.892	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	262	ASP	-1	-0.882	-0.931	56.462	-0.026	-0.026	0.000	0.000	0.000	0.000
247	A	263	LEU	0	-0.089	-0.037	52.989	0.000	0.000	0.000	0.000	0.000	0.000
248	A	264	TYR	0	-0.087	-0.062	48.868	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	265	ASN	0	0.016	0.004	53.203	0.001	0.001	0.000	0.000	0.000	0.000
250	A	266	SER	0	-0.029	-0.016	52.970	0.001	0.001	0.000	0.000	0.000	0.000
251	A	267	LYS	1	0.966	0.969	55.886	0.021	0.021	0.000	0.000	0.000	0.000
252	A	268	GLY	0	0.060	0.052	53.137	0.000	0.000	0.000	0.000	0.000	0.000
253	A	269	ILE	0	-0.094	-0.043	50.819	0.001	0.001	0.000	0.000	0.000	0.000
254	A	270	PRO	0	0.012	0.018	52.350	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	271	TRP	0	0.086	0.002	46.845	0.000	0.000	0.000	0.000	0.000	0.000
256	A	272	SER	0	0.003	0.006	51.438	0.000	0.000	0.000	0.000	0.000	0.000
257	A	273	ASN	0	-0.035	-0.020	53.799	0.001	0.001	0.000	0.000	0.000	0.000
258	A	274	VAL	0	-0.011	0.022	47.280	0.000	0.000	0.000	0.000	0.000	0.000
259	A	275	PHE	0	-0.051	-0.036	44.905	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	276	SER	0	-0.005	-0.012	49.574	0.001	0.001	0.000	0.000	0.000	0.000
261	A	277	ASP	-1	-0.960	-0.968	48.949	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	278	HIS	0	-0.016	-0.012	46.244	0.002	0.002	0.000	0.000	0.000	0.000
263	A	279	SER	0	-0.012	0.001	49.677	0.000	0.000	0.000	0.000	0.000	0.000
264	A	280	LEU	0	-0.003	-0.009	47.203	0.000	0.000	0.000	0.000	0.000	0.000
265	A	281	LYS	1	0.856	0.906	50.911	0.009	0.009	0.000	0.000	0.000	0.000
266	A	282	ASP	-1	-0.837	-0.916	50.702	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	283	ALA	0	0.038	0.024	51.582	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	284	LYS	1	0.838	0.894	52.179	0.012	0.012	0.000	0.000	0.000	0.000
269	A	285	GLU	-1	-0.780	-0.876	51.475	-0.014	-0.014	0.000	0.000	0.000	0.000
270	A	286	ALA	0	0.026	0.013	47.819	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	287	TYR	0	0.025	-0.006	48.205	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	288	ASP	-1	-0.855	-0.870	50.289	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	289	LEU	0	0.007	0.009	44.545	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	290	LEU	0	-0.037	-0.028	44.033	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	291	SER	0	-0.005	-0.027	46.157	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	292	ALA	0	0.005	0.018	47.818	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	293	LEU	0	-0.014	0.002	41.801	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	294	LEU	0	-0.056	-0.028	41.735	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	295	GLN	0	0.013	0.009	45.024	0.000	0.000	0.000	0.000	0.000	0.000
280	A	296	TYR	0	0.002	-0.035	45.729	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	297	LEU	0	0.012	0.007	46.086	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	298	PRO	0	-0.009	-0.008	42.838	0.001	0.001	0.000	0.000	0.000	0.000
283	A	299	GLU	-1	-0.915	-0.949	44.695	-0.031	-0.031	0.000	0.000	0.000	0.000
284	A	300	GLU	-1	-0.934	-0.973	46.834	-0.026	-0.026	0.000	0.000	0.000	0.000
285	A	301	ARG	1	0.675	0.819	40.973	0.041	0.041	0.000	0.000	0.000	0.000
286	A	302	MET	0	0.000	0.006	45.617	0.000	0.000	0.000	0.000	0.000	0.000
287	A	303	LYS	1	0.987	0.984	42.916	0.026	0.026	0.000	0.000	0.000	0.000
288	A	304	PRO	0	0.014	0.014	38.899	0.002	0.002	0.000	0.000	0.000	0.000
289	A	305	TYR	0	0.029	-0.025	38.436	0.000	0.000	0.000	0.000	0.000	0.000
290	A	306	GLU	-1	-0.848	-0.904	43.730	-0.017	-0.017	0.000	0.000	0.000	0.000
291	A	307	ALA	0	-0.011	-0.019	43.193	0.001	0.001	0.000	0.000	0.000	0.000
292	A	308	LEU	0	-0.061	-0.026	40.385	0.001	0.001	0.000	0.000	0.000	0.000
293	A	309	CYS	0	-0.045	-0.019	44.500	0.002	0.002	0.000	0.000	0.000	0.000
294	A	310	HIS	0	-0.045	-0.026	47.623	0.001	0.001	0.000	0.000	0.000	0.000
295	A	311	PRO	0	0.067	0.018	49.257	0.001	0.001	0.000	0.000	0.000	0.000
296	A	312	TYR	0	-0.022	-0.001	44.369	0.001	0.001	0.000	0.000	0.000	0.000
297	A	313	PHE	0	-0.010	-0.028	42.973	0.000	0.000	0.000	0.000	0.000	0.000
298	A	314	ASP	-1	-0.791	-0.874	47.574	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	315	GLU	-1	-0.800	-0.869	48.735	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	316	LEU	0	-0.041	-0.010	43.347	0.001	0.001	0.000	0.000	0.000	0.000
301	A	317	HIS	0	-0.001	-0.006	46.985	0.001	0.001	0.000	0.000	0.000	0.000
302	A	318	ASP	-1	-0.904	-0.936	49.215	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	319	PRO	0	0.010	0.008	49.786	0.000	0.000	0.000	0.000	0.000	0.000
304	A	320	ALA	0	-0.040	-0.032	50.302	0.001	0.001	0.000	0.000	0.000	0.000
305	A	321	THR	0	-0.055	-0.039	46.884	0.000	0.000	0.000	0.000	0.000	0.000
306	A	322	LYS	1	0.816	0.919	45.902	0.000	0.000	0.000	0.000	0.000	0.000
307	A	323	LEU	0	-0.023	-0.018	39.534	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	324	PRO	0	0.001	-0.015	41.625	0.001	0.001	0.000	0.000	0.000	0.000
309	A	325	ASN	0	-0.062	-0.025	39.809	0.000	0.000	0.000	0.000	0.000	0.000
310	A	326	ASN	0	-0.028	-0.023	44.042	0.001	0.001	0.000	0.000	0.000	0.000
311	A	327	LYS	1	0.886	0.958	36.982	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	328	ASP	-1	-0.826	-0.904	43.007	0.002	0.002	0.000	0.000	0.000	0.000
313	A	329	LEU	0	-0.001	-0.010	41.659	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	330	PRO	0	-0.016	-0.007	36.933	0.001	0.001	0.000	0.000	0.000	0.000
315	A	331	GLU	-1	-0.918	-0.963	36.770	0.009	0.009	0.000	0.000	0.000	0.000
316	A	332	ASP	-1	-0.759	-0.859	34.672	0.000	0.000	0.000	0.000	0.000	0.000
317	A	333	LEU	0	-0.072	-0.003	37.851	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	334	PHE	0	0.049	0.005	39.470	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	335	ARG	1	0.825	0.889	33.444	0.001	0.001	0.000	0.000	0.000	0.000
320	A	336	PHE	0	-0.024	-0.010	38.092	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	337	LEU	0	-0.010	-0.009	33.296	0.002	0.002	0.000	0.000	0.000	0.000
322	A	338	PRO	0	0.050	0.011	37.590	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	339	ASN	0	-0.002	-0.015	35.476	0.001	0.001	0.000	0.000	0.000	0.000
324	A	340	GLU	-1	-0.730	-0.845	37.516	-0.019	-0.019	0.000	0.000	0.000	0.000
325	A	341	ILE	0	0.008	-0.001	40.049	0.000	0.000	0.000	0.000	0.000	0.000
326	A	342	GLU	-1	-0.953	-0.974	42.428	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	343	VAL	0	-0.082	-0.042	41.148	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	344	MET	0	-0.073	-0.002	42.404	0.000	0.000	0.000	0.000	0.000	0.000
329	A	345	SER	0	0.034	0.015	46.020	0.001	0.001	0.000	0.000	0.000	0.000
330	A	346	GLU	-1	-0.813	-0.927	49.577	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	347	ALA	0	-0.004	-0.004	51.973	0.001	0.001	0.000	0.000	0.000	0.000
332	A	348	GLN	0	-0.017	-0.029	46.977	0.000	0.000	0.000	0.000	0.000	0.000
333	A	349	LYS	1	0.903	0.953	47.230	0.011	0.011	0.000	0.000	0.000	0.000
334	A	350	ALA	0	-0.062	-0.019	48.867	0.001	0.001	0.000	0.000	0.000	0.000
335	A	351	LYS	1	0.817	0.904	49.189	0.011	0.011	0.000	0.000	0.000	0.000
336	A	352	LEU	0	-0.022	-0.015	44.026	0.000	0.000	0.000	0.000	0.000	0.000
337	A	353	VAL	0	-0.042	-0.011	44.573	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:7:ALA)