FMO DATABASE

FMODB ID: N9GKQ

Calculation Name: 3E3P-A-Xray372

Preferred Name: Putative glycogen synthase kinase

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	337
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5506244.348728
FMO2-HF: Nuclear repulsion	5368661.948352
FMO2-HF: Total energy	-137582.400376
FMO2-MP2: Total energy	-137979.227955

3D Structure Molmil

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.
-0.914	1.904	0.154	-1.151	-1.822	0.002

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 : 0.039 / q_NPA : 0.011

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	-0.023	-0.013	3.741	-1.828	-0.548	-0.006	-0.722	-0.553	0.001
4	A	10	ASP	-1	-0.770	-0.861	6.493	0.196	0.196	0.000	0.000	0.000	0.000
5	A	11	GLU	-1	-0.774	-0.836	8.854	0.756	0.756	0.000	0.000	0.000	0.000
6	A	12	ARG	1	0.842	0.914	11.019	0.068	0.068	0.000	0.000	0.000	0.000
7	A	13	SER	0	-0.050	-0.071	8.238	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	14	ARG	1	0.832	0.892	6.989	-0.967	-0.967	0.000	0.000	0.000	0.000
9	A	15	LYS	1	0.890	0.928	7.945	-0.309	-0.309	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.788	-0.843	10.759	0.136	0.136	0.000	0.000	0.000	0.000
11	A	17	MET	0	-0.026	-0.012	2.761	-0.507	-0.170	0.145	-0.098	-0.384	0.000
12	A	18	ASP	-1	-0.879	-0.938	8.522	1.024	1.024	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.729	0.841	10.467	-0.232	-0.232	0.000	0.000	0.000	0.000
14	A	20	PHE	0	-0.026	-0.021	11.234	-0.067	-0.067	0.000	0.000	0.000	0.000
15	A	21	GLN	0	-0.051	-0.027	11.398	0.120	0.120	0.000	0.000	0.000	0.000
16	A	22	VAL	0	0.001	0.006	8.630	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	23	GLU	-1	-0.918	-0.940	12.000	0.161	0.161	0.000	0.000	0.000	0.000
18	A	34	VAL	0	-0.001	-0.003	13.265	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	35	GLN	0	-0.062	-0.030	8.649	0.008	0.008	0.000	0.000	0.000	0.000
20	A	36	LEU	0	0.039	0.014	13.039	0.001	0.001	0.000	0.000	0.000	0.000
21	A	37	GLY	0	0.040	0.011	14.243	0.020	0.020	0.000	0.000	0.000	0.000
22	A	38	DLY	1	0.889	0.962	14.946	-0.141	-0.141	0.000	0.000	0.000	0.000
23	A	39	GLU	-1	-0.816	-0.888	15.208	0.179	0.179	0.000	0.000	0.000	0.000
24	A	40	LYS	1	0.820	0.886	11.857	-0.508	-0.508	0.000	0.000	0.000	0.000
25	A	41	SER	0	-0.026	0.002	17.200	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	42	THR	0	0.027	0.003	19.739	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	43	GLY	0	-0.002	0.016	20.639	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	44	MET	0	0.001	-0.001	20.563	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	45	SER	0	0.013	-0.017	19.021	0.015	0.015	0.000	0.000	0.000	0.000
30	A	46	VAL	0	0.010	0.018	15.290	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	47	ALA	0	-0.015	-0.006	15.429	0.003	0.003	0.000	0.000	0.000	0.000
32	A	48	ILE	0	0.000	0.008	9.345	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	49	LYS	1	0.828	0.879	12.584	0.085	0.085	0.000	0.000	0.000	0.000
34	A	50	LYS	1	0.870	0.955	4.457	1.112	1.152	-0.001	-0.002	-0.038	0.000
35	A	51	VAL	0	-0.008	-0.017	10.426	0.022	0.022	0.000	0.000	0.000	0.000
36	A	52	ILE	0	-0.021	-0.011	11.935	-0.050	-0.050	0.000	0.000	0.000	0.000
37	A	53	GLN	0	-0.012	-0.022	12.593	0.083	0.083	0.000	0.000	0.000	0.000
38	A	54	ASP	-1	-0.779	-0.857	14.283	-0.239	-0.239	0.000	0.000	0.000	0.000
39	A	55	PRO	0	0.005	-0.006	16.166	0.020	0.020	0.000	0.000	0.000	0.000
40	A	56	ARG	1	0.824	0.892	18.238	0.201	0.201	0.000	0.000	0.000	0.000
41	A	57	PHE	0	-0.048	-0.019	20.271	0.021	0.021	0.000	0.000	0.000	0.000
42	A	58	ARG	1	0.984	0.984	19.662	0.084	0.084	0.000	0.000	0.000	0.000
43	A	59	ASN	0	0.033	0.022	16.578	0.031	0.031	0.000	0.000	0.000	0.000
44	A	60	ARG	1	0.867	0.885	19.496	0.094	0.094	0.000	0.000	0.000	0.000
45	A	61	GLU	-1	-0.774	-0.855	18.593	-0.088	-0.088	0.000	0.000	0.000	0.000
46	A	62	LEU	0	-0.010	-0.008	16.216	0.009	0.009	0.000	0.000	0.000	0.000
47	A	63	GLN	0	-0.055	-0.033	19.326	0.007	0.007	0.000	0.000	0.000	0.000
48	A	64	ILE	0	0.009	0.012	22.734	0.010	0.010	0.000	0.000	0.000	0.000
49	A	65	MET	0	0.010	0.000	20.169	0.007	0.007	0.000	0.000	0.000	0.000
50	A	66	GLN	0	-0.041	-0.031	20.451	0.000	0.000	0.000	0.000	0.000	0.000
51	A	67	ASP	-1	-0.803	-0.888	22.995	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	68	LEU	0	-0.004	-0.011	25.762	0.005	0.005	0.000	0.000	0.000	0.000
53	A	69	ALA	0	-0.029	-0.004	23.426	0.005	0.005	0.000	0.000	0.000	0.000
54	A	70	VAL	0	-0.038	-0.014	25.554	0.007	0.007	0.000	0.000	0.000	0.000
55	A	71	LEU	0	-0.041	-0.017	28.496	0.002	0.002	0.000	0.000	0.000	0.000
56	A	72	HIS	0	-0.052	-0.028	27.082	0.005	0.005	0.000	0.000	0.000	0.000
57	A	73	HIS	0	0.048	0.018	29.606	0.002	0.002	0.000	0.000	0.000	0.000
58	A	74	PRO	0	0.008	0.013	30.249	0.001	0.001	0.000	0.000	0.000	0.000
59	A	75	ASN	0	-0.047	-0.038	31.298	0.001	0.001	0.000	0.000	0.000	0.000
60	A	76	ILE	0	-0.023	-0.014	26.289	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	77	VAL	0	-0.054	-0.015	22.388	0.005	0.005	0.000	0.000	0.000	0.000
62	A	78	GLN	0	0.055	0.024	23.017	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	79	LEU	0	-0.053	-0.030	17.312	0.001	0.001	0.000	0.000	0.000	0.000
64	A	80	GLN	0	-0.010	-0.014	17.252	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	81	SER	0	-0.054	-0.045	14.498	0.013	0.013	0.000	0.000	0.000	0.000
66	A	82	TYR	0	0.047	0.021	13.123	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	83	PHE	0	0.003	0.013	5.993	0.069	0.069	0.000	0.000	0.000	0.000
68	A	84	TYR	0	0.025	0.009	8.610	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	85	THR	0	0.016	0.014	3.575	-0.067	0.287	0.010	-0.121	-0.243	0.000
70	A	86	LEU	0	0.010	0.011	3.563	0.354	0.934	0.008	-0.200	-0.388	0.001
71	A	87	GLY	0	0.040	0.021	4.872	0.007	0.082	-0.001	-0.004	-0.069	0.000
72	A	88	GLU	-1	-0.866	-0.943	4.962	-1.290	-1.138	-0.001	-0.004	-0.147	0.000
73	A	89	ARG	1	0.853	0.899	7.274	0.517	0.517	0.000	0.000	0.000	0.000
74	A	90	ASP	-1	-0.815	-0.913	9.658	-0.461	-0.461	0.000	0.000	0.000	0.000
75	A	91	ARG	1	0.891	0.956	5.783	0.737	0.737	0.000	0.000	0.000	0.000
76	A	92	ARG	1	0.821	0.894	7.808	0.350	0.350	0.000	0.000	0.000	0.000
77	A	93	ASP	-1	-0.841	-0.893	9.742	-0.438	-0.438	0.000	0.000	0.000	0.000
78	A	94	ILE	0	0.037	0.013	8.234	-0.208	-0.208	0.000	0.000	0.000	0.000
79	A	95	TYR	0	-0.016	0.001	7.548	0.187	0.187	0.000	0.000	0.000	0.000
80	A	96	LEU	0	-0.007	0.009	8.615	-0.095	-0.095	0.000	0.000	0.000	0.000
81	A	97	ASN	0	-0.050	-0.037	6.637	0.021	0.021	0.000	0.000	0.000	0.000
82	A	98	VAL	0	0.012	0.001	10.347	0.043	0.043	0.000	0.000	0.000	0.000
83	A	99	VAL	0	0.013	0.011	12.185	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	100	MET	0	0.025	0.021	14.833	0.001	0.001	0.000	0.000	0.000	0.000
85	A	101	GLU	-1	-0.738	-0.843	18.174	0.042	0.042	0.000	0.000	0.000	0.000
86	A	102	TYR	0	-0.049	-0.032	19.431	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	103	VAL	0	0.047	0.017	21.439	0.010	0.010	0.000	0.000	0.000	0.000
88	A	104	PRO	0	0.009	0.012	23.467	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	105	ASP	-1	-0.803	-0.903	24.431	0.000	0.000	0.000	0.000	0.000	0.000
90	A	106	THR	0	-0.001	-0.016	25.783	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	107	LEU	0	0.058	0.030	28.625	0.001	0.001	0.000	0.000	0.000	0.000
92	A	108	HIS	0	-0.018	-0.009	30.009	0.000	0.000	0.000	0.000	0.000	0.000
93	A	109	ARG	1	0.766	0.889	24.961	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	110	CYS	0	0.024	0.023	31.367	0.001	0.001	0.000	0.000	0.000	0.000
95	A	111	CYS	0	0.042	0.016	33.797	0.001	0.001	0.000	0.000	0.000	0.000
96	A	112	ARG	1	0.904	0.952	30.612	0.005	0.005	0.000	0.000	0.000	0.000
97	A	113	ASN	0	0.000	-0.005	32.318	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	114	TYR	0	-0.085	-0.044	36.396	0.002	0.002	0.000	0.000	0.000	0.000
99	A	115	TYR	0	0.097	0.034	38.993	0.000	0.000	0.000	0.000	0.000	0.000
100	A	116	ARG	1	0.879	0.939	34.224	0.000	0.000	0.000	0.000	0.000	0.000
101	A	117	ARG	1	0.822	0.907	39.552	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	118	GLN	0	-0.024	-0.012	42.655	0.001	0.001	0.000	0.000	0.000	0.000
103	A	119	VAL	0	-0.006	0.012	43.184	0.000	0.000	0.000	0.000	0.000	0.000
104	A	120	ALA	0	0.069	0.035	43.044	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	121	PRO	0	-0.035	-0.015	39.480	0.001	0.001	0.000	0.000	0.000	0.000
106	A	122	PRO	0	0.020	0.000	41.313	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	123	PRO	0	0.051	0.015	43.250	0.000	0.000	0.000	0.000	0.000	0.000
108	A	124	ILE	0	0.028	0.021	44.089	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	125	LEU	0	-0.003	0.007	37.689	0.000	0.000	0.000	0.000	0.000	0.000
110	A	126	ILE	0	0.018	0.003	39.823	0.000	0.000	0.000	0.000	0.000	0.000
111	A	127	LYS	1	0.766	0.878	40.640	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	128	VAL	0	0.055	0.022	38.929	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	129	PHE	0	-0.005	-0.004	35.047	0.000	0.000	0.000	0.000	0.000	0.000
114	A	130	LEU	0	0.007	0.005	36.998	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	131	PHE	0	0.029	0.022	38.966	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	132	GLN	0	-0.013	-0.040	34.968	0.001	0.001	0.000	0.000	0.000	0.000
117	A	133	LEU	0	-0.012	0.003	32.933	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	134	ILE	0	0.012	0.013	35.248	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	135	ARG	1	0.804	0.888	36.719	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	136	SER	0	-0.085	-0.045	31.515	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	137	ILE	0	0.004	-0.011	33.050	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	138	GLY	0	0.010	0.002	34.533	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	139	CYS	0	-0.020	0.000	33.394	0.000	0.000	0.000	0.000	0.000	0.000
124	A	140	LEU	0	-0.021	-0.017	29.256	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	141	HIS	0	-0.067	-0.052	32.967	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	142	LEU	0	0.016	0.036	35.867	0.000	0.000	0.000	0.000	0.000	0.000
127	A	143	PRO	0	0.019	-0.003	36.611	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	144	SER	0	-0.039	-0.019	36.833	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	145	VAL	0	-0.037	0.000	31.223	0.000	0.000	0.000	0.000	0.000	0.000
130	A	146	ASN	0	-0.062	-0.044	32.264	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	147	VAL	0	-0.011	-0.009	28.344	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	148	CYS	0	-0.068	-0.024	30.846	0.003	0.003	0.000	0.000	0.000	0.000
133	A	149	HIS	0	-0.007	-0.015	25.774	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	150	ARG	1	0.825	0.878	27.356	0.059	0.059	0.000	0.000	0.000	0.000
135	A	151	ASP	-1	-0.718	-0.809	26.189	-0.059	-0.059	0.000	0.000	0.000	0.000
136	A	152	ILE	0	0.018	0.027	28.350	0.001	0.001	0.000	0.000	0.000	0.000
137	A	153	LYS	1	0.850	0.905	25.085	0.055	0.055	0.000	0.000	0.000	0.000
138	A	154	PRO	0	0.038	0.016	29.560	0.001	0.001	0.000	0.000	0.000	0.000
139	A	155	HIS	0	-0.003	-0.004	26.115	0.002	0.002	0.000	0.000	0.000	0.000
140	A	156	ASN	0	-0.031	-0.006	24.872	0.002	0.002	0.000	0.000	0.000	0.000
141	A	157	VAL	0	0.016	0.009	26.266	0.001	0.001	0.000	0.000	0.000	0.000
142	A	158	LEU	0	-0.006	0.006	23.126	0.001	0.001	0.000	0.000	0.000	0.000
143	A	159	VAL	0	0.004	-0.010	27.598	0.000	0.000	0.000	0.000	0.000	0.000
144	A	160	ASN	0	-0.035	-0.019	29.880	0.002	0.002	0.000	0.000	0.000	0.000
145	A	161	GLU	-1	-0.847	-0.911	32.138	0.011	0.011	0.000	0.000	0.000	0.000
146	A	162	ALA	0	-0.027	-0.008	35.027	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	163	ASP	-1	-0.821	-0.896	33.788	0.029	0.029	0.000	0.000	0.000	0.000
148	A	164	GLY	0	0.043	0.022	36.577	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	165	THR	0	0.013	0.017	32.746	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	166	LEU	0	-0.030	-0.011	31.537	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	167	LYS	1	0.830	0.911	26.892	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	168	LEU	0	-0.010	0.016	27.831	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	169	CYS	0	-0.058	-0.049	22.814	0.002	0.002	0.000	0.000	0.000	0.000
154	A	170	ASP	-1	-0.807	-0.899	20.814	-0.078	-0.078	0.000	0.000	0.000	0.000
155	A	171	PHE	0	0.072	0.030	21.664	0.000	0.000	0.000	0.000	0.000	0.000
156	A	172	GLY	0	-0.027	-0.012	20.776	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	173	SER	0	-0.029	-0.012	21.519	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	174	ALA	0	-0.007	0.024	24.685	0.003	0.003	0.000	0.000	0.000	0.000
159	A	175	LYS	1	0.751	0.870	25.905	0.056	0.056	0.000	0.000	0.000	0.000
160	A	176	LYS	1	0.884	0.950	28.302	0.044	0.044	0.000	0.000	0.000	0.000
161	A	177	LEU	0	-0.008	0.002	30.968	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	178	SER	0	0.050	0.013	33.997	0.004	0.004	0.000	0.000	0.000	0.000
163	A	179	PRO	0	0.041	0.010	36.553	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	180	SER	0	-0.020	0.001	37.712	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	181	GLU	-1	-0.770	-0.849	30.658	-0.073	-0.073	0.000	0.000	0.000	0.000
166	A	182	PRO	0	0.017	0.024	34.534	0.001	0.001	0.000	0.000	0.000	0.000
167	A	183	ASN	0	-0.076	-0.056	32.453	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	184	VAL	0	0.041	0.030	28.754	0.003	0.003	0.000	0.000	0.000	0.000
169	A	185	ALA	0	0.078	0.030	31.990	0.001	0.001	0.000	0.000	0.000	0.000
170	A	186	TYR	0	-0.021	-0.021	26.624	0.004	0.004	0.000	0.000	0.000	0.000
171	A	187	ILE	0	-0.049	-0.022	26.125	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	188	CYS	0	0.031	0.054	27.802	0.001	0.001	0.000	0.000	0.000	0.000
173	A	189	SER	0	-0.031	-0.058	28.230	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	190	ARG	1	0.853	0.924	30.423	0.050	0.050	0.000	0.000	0.000	0.000
175	A	191	TYR	0	-0.007	0.002	33.771	0.001	0.001	0.000	0.000	0.000	0.000
176	A	192	TYR	0	-0.024	-0.043	32.044	0.001	0.001	0.000	0.000	0.000	0.000
177	A	193	ARG	1	0.821	0.922	31.815	0.053	0.053	0.000	0.000	0.000	0.000
178	A	194	ALA	0	0.071	0.038	36.005	0.002	0.002	0.000	0.000	0.000	0.000
179	A	195	PRO	0	0.044	0.014	38.904	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	196	GLU	-1	-0.708	-0.831	39.120	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	197	LEU	0	-0.049	-0.020	34.093	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	198	ILE	0	-0.077	-0.035	37.200	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	199	PHE	0	-0.029	-0.017	39.315	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	200	GLY	0	-0.002	0.009	37.748	0.000	0.000	0.000	0.000	0.000	0.000
185	A	201	ASN	0	-0.054	-0.037	38.789	0.000	0.000	0.000	0.000	0.000	0.000
186	A	202	GLN	0	-0.028	-0.019	36.033	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	203	HIS	0	-0.013	-0.015	36.934	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	204	TYR	0	0.009	0.010	32.948	0.001	0.001	0.000	0.000	0.000	0.000
189	A	205	THR	0	0.029	0.006	38.047	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	206	THR	0	0.091	0.016	35.066	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	207	ALA	0	0.030	0.026	36.984	0.001	0.001	0.000	0.000	0.000	0.000
192	A	208	VAL	0	-0.004	-0.003	34.381	0.001	0.001	0.000	0.000	0.000	0.000
193	A	209	ASP	-1	-0.696	-0.828	32.622	-0.034	-0.034	0.000	0.000	0.000	0.000
194	A	210	ILE	0	-0.002	0.001	35.263	0.001	0.001	0.000	0.000	0.000	0.000
195	A	211	TRP	0	0.033	0.031	38.090	0.002	0.002	0.000	0.000	0.000	0.000
196	A	212	SER	0	-0.026	-0.019	34.139	0.000	0.000	0.000	0.000	0.000	0.000
197	A	213	VAL	0	0.017	-0.002	35.138	0.001	0.001	0.000	0.000	0.000	0.000
198	A	214	GLY	0	0.042	0.026	37.070	0.002	0.002	0.000	0.000	0.000	0.000
199	A	215	CYS	0	-0.066	-0.033	37.252	0.001	0.001	0.000	0.000	0.000	0.000
200	A	216	ILE	0	-0.020	-0.007	32.889	0.001	0.001	0.000	0.000	0.000	0.000
201	A	217	PHE	0	-0.011	-0.009	37.120	0.002	0.002	0.000	0.000	0.000	0.000
202	A	218	ALA	0	0.032	0.011	40.423	0.001	0.001	0.000	0.000	0.000	0.000
203	A	219	GLU	-1	-0.778	-0.872	34.706	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	220	MET	0	-0.038	-0.025	37.609	0.002	0.002	0.000	0.000	0.000	0.000
205	A	221	MET	0	-0.072	0.002	39.727	0.002	0.002	0.000	0.000	0.000	0.000
206	A	222	LEU	0	-0.001	0.010	41.956	0.000	0.000	0.000	0.000	0.000	0.000
207	A	223	GLY	0	-0.004	-0.010	39.490	0.001	0.001	0.000	0.000	0.000	0.000
208	A	224	GLU	-1	-1.003	-1.001	38.048	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	225	PRO	0	-0.044	-0.035	35.393	0.000	0.000	0.000	0.000	0.000	0.000
210	A	226	ILE	0	0.043	0.029	38.178	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	227	PHE	0	0.035	0.022	39.740	0.000	0.000	0.000	0.000	0.000	0.000
212	A	228	ARG	1	0.920	0.937	36.629	0.028	0.028	0.000	0.000	0.000	0.000
213	A	229	GLY	0	0.045	0.030	39.253	0.000	0.000	0.000	0.000	0.000	0.000
214	A	230	ASP	-1	-0.810	-0.894	37.108	-0.038	-0.038	0.000	0.000	0.000	0.000
215	A	231	ASN	0	-0.040	-0.024	36.801	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	232	SER	0	0.055	0.009	37.704	0.001	0.001	0.000	0.000	0.000	0.000
217	A	233	ALA	0	0.034	0.030	39.032	0.001	0.001	0.000	0.000	0.000	0.000
218	A	234	GLY	0	0.024	0.004	41.895	0.002	0.002	0.000	0.000	0.000	0.000
219	A	235	GLN	0	-0.062	-0.044	37.653	0.000	0.000	0.000	0.000	0.000	0.000
220	A	236	LEU	0	0.029	0.018	40.618	0.001	0.001	0.000	0.000	0.000	0.000
221	A	237	HIS	0	-0.068	-0.032	43.665	0.002	0.002	0.000	0.000	0.000	0.000
222	A	238	GLU	-1	-0.788	-0.888	42.758	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	239	ILE	0	-0.008	0.008	41.128	0.001	0.001	0.000	0.000	0.000	0.000
224	A	240	VAL	0	0.009	0.012	45.280	0.001	0.001	0.000	0.000	0.000	0.000
225	A	241	ARG	1	0.863	0.933	46.269	0.021	0.021	0.000	0.000	0.000	0.000
226	A	242	VAL	0	-0.028	-0.006	46.591	0.001	0.001	0.000	0.000	0.000	0.000
227	A	243	LEU	0	0.010	-0.005	45.793	0.001	0.001	0.000	0.000	0.000	0.000
228	A	244	GLY	0	0.040	0.035	49.921	0.001	0.001	0.000	0.000	0.000	0.000
229	A	245	CYS	0	-0.056	-0.010	51.092	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	246	PRO	0	-0.016	0.017	49.268	0.001	0.001	0.000	0.000	0.000	0.000
231	A	247	SER	0	0.072	0.025	51.555	0.000	0.000	0.000	0.000	0.000	0.000
232	A	248	ARG	1	0.906	0.932	53.128	0.019	0.019	0.000	0.000	0.000	0.000
233	A	249	GLU	-1	-0.802	-0.855	52.653	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	250	VAL	0	0.034	0.013	48.001	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	251	LEU	0	-0.008	0.003	49.059	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	252	ARG	1	0.794	0.865	50.040	0.019	0.019	0.000	0.000	0.000	0.000
237	A	253	LYS	1	0.808	0.888	48.184	0.020	0.020	0.000	0.000	0.000	0.000
238	A	254	LEU	0	-0.018	0.003	44.004	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	255	ASN	0	-0.017	0.000	45.074	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	256	PRO	0	0.051	0.018	47.210	0.001	0.001	0.000	0.000	0.000	0.000
241	A	257	SER	0	-0.021	-0.006	47.651	0.001	0.001	0.000	0.000	0.000	0.000
242	A	258	HIS	0	-0.047	-0.022	47.018	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	259	THR	0	0.009	0.018	51.013	0.001	0.001	0.000	0.000	0.000	0.000
244	A	260	ASP	-1	-0.818	-0.919	53.129	-0.020	-0.020	0.000	0.000	0.000	0.000
245	A	261	VAL	0	0.016	-0.014	54.522	0.000	0.000	0.000	0.000	0.000	0.000
246	A	262	ASP	-1	-0.878	-0.933	55.601	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	263	LEU	0	-0.062	-0.034	52.702	0.000	0.000	0.000	0.000	0.000	0.000
248	A	264	TYR	0	-0.086	-0.061	48.523	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	265	ASN	0	-0.026	-0.010	52.687	0.001	0.001	0.000	0.000	0.000	0.000
250	A	266	SER	0	0.016	-0.007	52.254	0.000	0.000	0.000	0.000	0.000	0.000
251	A	267	LYS	1	0.922	0.948	55.038	0.013	0.013	0.000	0.000	0.000	0.000
252	A	268	GLY	0	0.034	0.040	52.326	0.000	0.000	0.000	0.000	0.000	0.000
253	A	269	ILE	0	-0.071	-0.037	50.358	0.001	0.001	0.000	0.000	0.000	0.000
254	A	270	PRO	0	0.013	0.018	51.712	0.000	0.000	0.000	0.000	0.000	0.000
255	A	271	TRP	0	0.079	0.005	46.443	0.000	0.000	0.000	0.000	0.000	0.000
256	A	272	SER	0	0.000	-0.010	51.107	0.000	0.000	0.000	0.000	0.000	0.000
257	A	273	ASN	0	-0.043	-0.017	53.182	0.001	0.001	0.000	0.000	0.000	0.000
258	A	274	VAL	0	-0.030	0.006	46.841	0.000	0.000	0.000	0.000	0.000	0.000
259	A	275	PHE	0	-0.014	-0.012	44.419	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	276	SER	0	-0.021	-0.013	49.058	0.001	0.001	0.000	0.000	0.000	0.000
261	A	277	ASP	-1	-0.942	-0.961	48.649	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	278	HIS	0	-0.037	-0.016	45.649	0.002	0.002	0.000	0.000	0.000	0.000
263	A	279	SER	0	-0.002	0.004	49.139	0.000	0.000	0.000	0.000	0.000	0.000
264	A	280	LEU	0	0.003	-0.012	47.240	0.001	0.001	0.000	0.000	0.000	0.000
265	A	281	LYS	1	0.838	0.903	50.368	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	282	ASP	-1	-0.807	-0.905	50.492	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	283	ALA	0	0.009	0.014	51.269	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	284	LYS	1	0.832	0.897	51.844	0.002	0.002	0.000	0.000	0.000	0.000
269	A	285	GLU	-1	-0.766	-0.866	51.388	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	286	ALA	0	0.021	0.009	47.664	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	287	TYR	0	0.027	-0.010	47.899	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	288	ASP	-1	-0.862	-0.885	49.905	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	289	LEU	0	0.006	0.008	44.533	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	290	LEU	0	-0.035	-0.019	43.560	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	291	SER	0	0.002	-0.025	45.856	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	292	ALA	0	-0.003	0.011	47.623	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	293	LEU	0	-0.031	-0.011	41.364	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	294	LEU	0	-0.052	-0.023	41.355	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	295	GLN	0	0.011	0.009	44.711	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	296	TYR	0	0.014	-0.025	45.519	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	297	LEU	0	0.013	0.016	45.546	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	298	PRO	0	-0.009	-0.016	42.381	0.001	0.001	0.000	0.000	0.000	0.000
283	A	299	GLU	-1	-0.885	-0.934	44.187	-0.020	-0.020	0.000	0.000	0.000	0.000
284	A	300	GLU	-1	-0.922	-0.960	46.656	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	301	ARG	1	0.669	0.808	40.705	0.026	0.026	0.000	0.000	0.000	0.000
286	A	302	MET	0	-0.001	-0.001	45.266	0.000	0.000	0.000	0.000	0.000	0.000
287	A	303	LYS	1	0.984	0.985	42.804	0.015	0.015	0.000	0.000	0.000	0.000
288	A	304	PRO	0	0.014	0.009	38.788	0.001	0.001	0.000	0.000	0.000	0.000
289	A	305	TYR	0	0.019	-0.030	38.209	0.000	0.000	0.000	0.000	0.000	0.000
290	A	306	GLU	-1	-0.831	-0.895	43.550	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	307	ALA	0	-0.002	-0.007	43.259	0.001	0.001	0.000	0.000	0.000	0.000
292	A	308	LEU	0	-0.059	-0.025	40.506	0.001	0.001	0.000	0.000	0.000	0.000
293	A	309	CYS	0	-0.043	-0.021	44.619	0.002	0.002	0.000	0.000	0.000	0.000
294	A	310	HIS	0	-0.043	-0.022	47.716	0.001	0.001	0.000	0.000	0.000	0.000
295	A	311	PRO	0	0.042	0.007	49.378	0.001	0.001	0.000	0.000	0.000	0.000
296	A	312	TYR	0	-0.006	0.005	44.530	0.001	0.001	0.000	0.000	0.000	0.000
297	A	313	PHE	0	-0.011	-0.031	42.945	0.001	0.001	0.000	0.000	0.000	0.000
298	A	314	ASP	-1	-0.774	-0.859	47.686	0.001	0.001	0.000	0.000	0.000	0.000
299	A	315	GLU	-1	-0.788	-0.859	48.527	0.003	0.003	0.000	0.000	0.000	0.000
300	A	316	LEU	0	-0.044	-0.021	43.337	0.001	0.001	0.000	0.000	0.000	0.000
301	A	317	HIS	0	-0.002	-0.012	46.939	0.001	0.001	0.000	0.000	0.000	0.000
302	A	318	ASP	-1	-0.894	-0.926	49.344	0.007	0.007	0.000	0.000	0.000	0.000
303	A	319	PRO	0	0.007	0.000	50.143	0.001	0.001	0.000	0.000	0.000	0.000
304	A	320	ALA	0	-0.027	-0.012	50.861	0.001	0.001	0.000	0.000	0.000	0.000
305	A	321	THR	0	-0.043	-0.034	46.980	0.000	0.000	0.000	0.000	0.000	0.000
306	A	322	LYS	1	0.761	0.880	46.024	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	323	LEU	0	0.010	0.008	39.623	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	324	PRO	0	-0.018	-0.025	41.478	0.000	0.000	0.000	0.000	0.000	0.000
309	A	325	ASN	0	-0.045	-0.025	39.808	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	326	ASN	0	-0.032	-0.022	43.846	0.000	0.000	0.000	0.000	0.000	0.000
311	A	327	LYS	1	0.882	0.950	37.368	-0.025	-0.025	0.000	0.000	0.000	0.000
312	A	328	ASP	-1	-0.830	-0.909	43.727	0.015	0.015	0.000	0.000	0.000	0.000
313	A	329	LEU	0	0.003	-0.007	41.897	0.001	0.001	0.000	0.000	0.000	0.000
314	A	330	PRO	0	-0.013	0.003	37.106	0.001	0.001	0.000	0.000	0.000	0.000
315	A	331	GLU	-1	-0.903	-0.960	37.705	0.026	0.026	0.000	0.000	0.000	0.000
316	A	332	ASP	-1	-0.769	-0.870	34.784	0.019	0.019	0.000	0.000	0.000	0.000
317	A	333	LEU	0	-0.072	-0.013	37.837	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	334	PHE	0	0.047	0.011	39.506	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	335	ARG	1	0.833	0.908	33.533	-0.019	-0.019	0.000	0.000	0.000	0.000
320	A	336	PHE	0	-0.032	-0.015	38.168	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	337	LEU	0	-0.008	-0.009	33.497	0.001	0.001	0.000	0.000	0.000	0.000
322	A	338	PRO	0	0.038	0.006	37.950	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	339	ASN	0	-0.006	-0.009	35.590	0.001	0.001	0.000	0.000	0.000	0.000
324	A	340	GLU	-1	-0.694	-0.824	37.587	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	341	ILE	0	0.007	-0.005	40.042	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	342	GLU	-1	-0.947	-0.971	42.487	0.000	0.000	0.000	0.000	0.000	0.000
327	A	343	VAL	0	-0.082	-0.040	40.915	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	344	MET	0	-0.067	0.002	42.679	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	345	SER	0	0.028	0.005	46.074	0.001	0.001	0.000	0.000	0.000	0.000
330	A	346	GLU	-1	-0.801	-0.902	49.762	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	347	ALA	0	-0.012	0.005	52.353	0.001	0.001	0.000	0.000	0.000	0.000
332	A	348	GLN	0	-0.003	-0.014	46.882	0.001	0.001	0.000	0.000	0.000	0.000
333	A	349	LYS	1	0.870	0.912	47.377	0.002	0.002	0.000	0.000	0.000	0.000
334	A	350	ALA	0	-0.038	-0.002	49.092	0.001	0.001	0.000	0.000	0.000	0.000
335	A	351	LYS	1	0.792	0.893	49.178	0.001	0.001	0.000	0.000	0.000	0.000
336	A	352	LEU	0	-0.035	-0.021	44.251	0.000	0.000	0.000	0.000	0.000	0.000
337	A	353	VAL	0	-0.053	-0.031	44.893	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)