FMO DATABASE

FMODB ID: QV5ZY

Calculation Name: 5AY7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AY7

Chain ID: A

ChEMBL ID:

UniProt ID: A0A140

Base Structure: X-ray

Registration Date: 2023-09-23

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	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5214910.456994
FMO2-HF: Nuclear repulsion	5085706.780619
FMO2-HF: Total energy	-129203.676375
FMO2-MP2: Total energy	-129580.460286

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:3:GLY)

Summations of interaction energy for fragment #1(A:3:GLY)

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.
-25.705	-16.598	6.502	-7.557	-8.052	-0.016

Interaction energy analysis for fragmet #1(A:3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.001

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	5	LYS	1	0.878	0.955	3.395	2.492	3.866	0.016	-0.639	-0.751	0.001
4	A	6	ASP	-1	-0.935	-0.967	2.516	-9.502	-6.512	1.568	-2.323	-2.236	-0.023
5	A	7	ALA	0	-0.038	-0.018	4.563	1.366	1.521	-0.001	-0.049	-0.106	0.000
6	A	8	TYR	0	-0.027	-0.038	6.312	0.772	0.772	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.954	0.992	8.113	1.351	1.351	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.955	-0.977	9.520	-0.525	-0.525	0.000	0.000	0.000	0.000
9	A	11	TYR	0	-0.132	-0.069	12.029	0.190	0.190	0.000	0.000	0.000	0.000
10	A	12	PHE	0	0.034	0.013	11.878	0.110	0.110	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.898	0.957	10.156	0.410	0.410	0.000	0.000	0.000	0.000
12	A	14	ILE	0	-0.008	0.002	7.015	0.140	0.140	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.007	-0.020	8.874	-0.163	-0.163	0.000	0.000	0.000	0.000
14	A	16	VAL	0	-0.047	-0.023	10.216	0.070	0.070	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.024	0.016	12.136	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.032	-0.012	13.706	0.035	0.035	0.000	0.000	0.000	0.000
17	A	19	ASN	0	0.016	0.020	16.344	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	20	ASN	0	0.007	-0.053	18.483	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.854	0.942	18.447	-0.073	-0.073	0.000	0.000	0.000	0.000
20	A	22	ASN	0	-0.023	-0.049	14.421	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	23	VAL	0	0.002	0.000	14.499	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.020	-0.010	16.466	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.827	-0.916	17.071	0.094	0.094	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.037	0.004	15.596	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.917	-0.948	13.922	0.193	0.193	0.000	0.000	0.000	0.000
26	A	28	GLN	0	-0.060	-0.026	12.297	0.023	0.023	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.053	0.037	11.263	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.933	0.980	8.811	-0.515	-0.515	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.041	-0.031	7.100	0.019	0.019	0.000	0.000	0.000	0.000
30	A	32	VAL	0	0.029	0.015	6.297	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.035	0.018	7.289	-0.238	-0.238	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.811	0.905	2.485	-2.858	-2.135	0.601	-0.433	-0.891	0.000
33	A	35	GLU	-1	-0.801	-0.888	2.493	0.163	1.820	2.662	-2.254	-2.064	-0.020
34	A	36	PHE	0	-0.010	0.013	3.531	-0.829	-1.025	0.002	0.114	0.081	0.000
35	A	37	ASN	0	0.055	0.025	6.872	0.054	0.054	0.000	0.000	0.000	0.000
36	A	38	SER	0	0.056	0.006	8.998	0.157	0.157	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.018	0.013	11.628	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	40	THR	0	0.030	0.021	14.269	0.000	0.000	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.017	0.017	17.250	0.014	0.014	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.868	-0.922	19.139	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	43	ASN	0	0.032	-0.018	20.577	0.012	0.012	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.009	0.010	23.115	0.003	0.003	0.000	0.000	0.000	0.000
43	A	45	MET	0	0.008	0.000	22.305	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.890	0.992	24.479	0.079	0.079	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.010	-0.002	27.983	0.003	0.003	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.003	0.002	31.680	0.002	0.002	0.000	0.000	0.000	0.000
47	A	49	PRO	0	-0.055	-0.029	28.217	0.004	0.004	0.000	0.000	0.000	0.000
48	A	50	THR	0	0.024	0.012	28.581	0.002	0.002	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.740	-0.840	31.190	-0.071	-0.071	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.050	0.036	34.514	0.002	0.002	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.915	0.952	36.814	0.040	0.040	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.898	0.974	39.338	0.052	0.052	0.000	0.000	0.000	0.000
53	A	55	GLY	0	-0.010	-0.011	39.592	0.003	0.003	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.973	-0.983	38.750	-0.043	-0.043	0.000	0.000	0.000	0.000
55	A	57	PHE	0	-0.016	-0.019	33.870	0.000	0.000	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.010	-0.007	31.338	0.001	0.001	0.000	0.000	0.000	0.000
57	A	59	TRP	0	0.022	-0.006	29.276	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.927	-0.944	27.880	-0.066	-0.066	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.854	-0.922	24.963	-0.070	-0.070	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.004	-0.015	23.454	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.781	-0.871	23.178	-0.139	-0.139	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.954	0.993	22.037	0.057	0.057	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.002	0.001	17.612	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.078	0.028	18.621	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.888	-0.924	19.928	-0.186	-0.186	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.020	-0.023	12.360	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	69	CYS	0	-0.054	-0.034	15.566	-0.050	-0.050	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.785	0.873	16.405	0.152	0.152	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.047	-0.014	17.873	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.088	-0.047	12.561	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.015	0.003	12.838	-0.090	-0.090	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.073	-0.026	10.088	-0.104	-0.104	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.909	0.965	13.631	0.411	0.411	0.000	0.000	0.000	0.000
74	A	76	MET	0	-0.001	-0.017	15.382	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.825	0.896	16.754	0.278	0.278	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.010	-0.007	19.379	0.014	0.014	0.000	0.000	0.000	0.000
77	A	79	HIS	0	-0.041	-0.060	21.635	0.017	0.017	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.012	0.006	23.522	0.012	0.012	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.052	-0.015	26.736	0.008	0.008	0.000	0.000	0.000	0.000
80	A	82	MET	0	-0.035	-0.015	29.995	0.010	0.010	0.000	0.000	0.000	0.000
81	A	83	TRP	0	-0.067	-0.036	27.839	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	84	HIS	0	0.030	0.002	32.211	0.000	0.000	0.000	0.000	0.000	0.000
83	A	85	SER	0	0.015	0.014	31.277	0.008	0.008	0.000	0.000	0.000	0.000
84	A	86	GLN	0	-0.044	-0.051	27.338	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	87	ILE	0	0.028	0.008	31.762	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.034	0.031	34.530	0.005	0.005	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.041	0.006	37.634	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	90	TRP	0	-0.027	-0.009	37.415	0.000	0.000	0.000	0.000	0.000	0.000
89	A	91	MET	0	-0.045	-0.008	36.076	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	92	TYR	0	0.018	-0.007	38.456	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	GLN	0	-0.012	-0.033	42.794	0.003	0.003	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.747	-0.891	45.536	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.958	-0.977	47.082	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.907	0.963	48.100	0.025	0.025	0.000	0.000	0.000	0.000
95	A	97	GLY	0	-0.053	-0.013	47.937	0.002	0.002	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.113	-0.043	49.013	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.027	-0.012	44.929	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.015	0.021	44.485	0.001	0.001	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.012	-0.002	47.979	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.973	0.968	45.637	0.047	0.047	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.911	-0.959	45.656	-0.048	-0.048	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.851	-0.932	46.142	-0.042	-0.042	0.000	0.000	0.000	0.000
103	A	105	PHE	0	-0.009	0.001	38.829	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.043	-0.051	41.571	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.020	0.016	41.230	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	108	ASN	0	-0.033	-0.032	40.507	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	109	MET	0	-0.015	0.004	36.229	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.941	0.979	36.556	0.070	0.070	0.000	0.000	0.000	0.000
109	A	111	HIS	0	-0.054	-0.044	37.365	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	112	HIS	1	0.842	0.917	31.275	0.083	0.083	0.000	0.000	0.000	0.000
111	A	113	ILE	0	0.010	-0.004	32.158	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	114	GLN	0	0.016	0.004	32.600	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.028	-0.007	33.569	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.026	-0.018	27.322	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.010	0.015	28.475	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	118	ASN	0	-0.007	-0.015	28.814	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.790	0.907	28.068	0.106	0.106	0.000	0.000	0.000	0.000
118	A	120	TYR	0	-0.034	-0.051	24.082	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.976	1.021	24.256	0.124	0.124	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.792	-0.868	23.921	-0.221	-0.221	0.000	0.000	0.000	0.000
121	A	123	VAL	0	-0.068	-0.053	18.850	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	124	VAL	0	-0.047	-0.031	19.675	-0.041	-0.041	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.016	-0.003	15.609	0.001	0.001	0.000	0.000	0.000	0.000
124	A	126	CYS	0	-0.052	0.001	19.628	0.009	0.009	0.000	0.000	0.000	0.000
125	A	127	TRP	0	0.134	0.061	22.271	0.001	0.001	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.788	-0.871	22.599	-0.189	-0.189	0.000	0.000	0.000	0.000
127	A	129	VAL	0	0.011	0.009	25.410	0.010	0.010	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.010	-0.015	29.074	0.011	0.011	0.000	0.000	0.000	0.000
129	A	131	ASN	0	0.042	0.029	26.537	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.816	-0.909	27.685	-0.053	-0.053	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.035	0.012	30.738	0.007	0.007	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.003	0.024	33.111	0.005	0.005	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.039	-0.017	34.578	0.002	0.002	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.787	-0.895	33.220	-0.035	-0.035	0.000	0.000	0.000	0.000
135	A	137	SER	0	-0.055	-0.094	35.613	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	PRO	0	-0.092	-0.011	37.515	0.002	0.002	0.000	0.000	0.000	0.000
137	A	139	VAL	0	0.048	0.012	39.495	0.000	0.000	0.000	0.000	0.000	0.000
138	A	140	TYR	0	-0.048	-0.023	42.134	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	PRO	0	0.060	0.001	45.627	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.012	0.007	47.002	0.001	0.001	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.910	0.985	44.931	0.019	0.019	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.015	0.000	43.101	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.832	-0.935	38.982	-0.046	-0.046	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.010	0.020	36.885	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.872	0.920	32.874	0.050	0.050	0.000	0.000	0.000	0.000
146	A	148	ASN	0	0.008	-0.012	38.511	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	149	SER	0	-0.007	0.014	38.042	0.003	0.003	0.000	0.000	0.000	0.000
148	A	150	PRO	0	0.083	0.024	39.573	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	MET	0	0.026	0.028	35.646	0.002	0.002	0.000	0.000	0.000	0.000
150	A	152	TYR	0	-0.028	0.000	40.301	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	GLN	0	-0.075	-0.055	41.887	0.002	0.002	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.032	0.013	43.526	0.001	0.001	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.007	-0.018	42.731	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.006	0.016	43.824	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.793	-0.884	39.291	-0.064	-0.064	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.853	-0.902	39.699	-0.061	-0.061	0.000	0.000	0.000	0.000
157	A	159	PHE	0	0.011	0.000	35.803	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	160	ILE	0	-0.005	-0.006	34.258	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	161	TYR	0	-0.003	-0.048	35.758	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.916	0.955	37.271	0.066	0.066	0.000	0.000	0.000	0.000
161	A	163	ALA	0	-0.013	0.003	33.840	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	164	PHE	0	-0.003	-0.030	29.648	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.877	-0.930	33.786	-0.086	-0.086	0.000	0.000	0.000	0.000
164	A	166	TYR	0	-0.010	-0.020	35.892	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.005	-0.006	30.317	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	168	HIS	0	0.017	0.009	31.817	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.977	-0.983	32.833	-0.092	-0.092	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.078	-0.036	32.484	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.899	-0.981	26.896	-0.195	-0.195	0.000	0.000	0.000	0.000
170	A	172	PRO	0	-0.039	-0.004	29.631	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.940	-0.961	26.845	-0.181	-0.181	0.000	0.000	0.000	0.000
172	A	174	ALA	0	-0.081	-0.020	24.963	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.019	-0.006	21.493	0.005	0.005	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.038	-0.024	24.886	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	177	PHE	0	-0.009	-0.019	21.744	0.002	0.002	0.000	0.000	0.000	0.000
176	A	178	TYR	0	-0.051	-0.021	26.283	0.011	0.011	0.000	0.000	0.000	0.000
177	A	179	ASN	0	0.029	0.033	23.178	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.756	-0.896	25.709	-0.057	-0.057	0.000	0.000	0.000	0.000
179	A	181	TYR	0	-0.052	-0.033	25.512	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	182	ASN	0	-0.047	-0.038	26.694	0.004	0.004	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.754	-0.829	24.174	-0.078	-0.078	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.058	0.033	25.444	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.816	-0.846	27.494	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	186	PRO	0	0.037	0.014	30.884	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.011	-0.001	33.623	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.855	0.948	30.363	0.048	0.048	0.000	0.000	0.000	0.000
187	A	189	SER	0	0.041	0.021	30.131	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	190	GLN	0	-0.028	-0.004	31.721	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.856	0.916	35.151	0.035	0.035	0.000	0.000	0.000	0.000
190	A	192	ILE	0	-0.024	0.005	29.349	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	193	TYR	0	0.002	-0.013	32.591	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	194	ASN	0	-0.020	-0.017	33.541	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.008	-0.001	33.472	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	VAL	0	0.039	0.007	30.661	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	197	LYS	1	0.895	0.953	34.065	0.082	0.082	0.000	0.000	0.000	0.000
196	A	198	ARG	1	0.887	0.948	36.765	0.059	0.059	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.039	-0.003	32.849	0.001	0.001	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.878	0.943	31.029	0.129	0.129	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.923	-0.951	36.862	-0.074	-0.074	0.000	0.000	0.000	0.000
200	A	202	ALA	0	-0.079	-0.031	40.011	0.004	0.004	0.000	0.000	0.000	0.000
201	A	203	GLY	0	-0.028	-0.016	38.969	0.001	0.001	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.016	-0.008	34.481	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	205	PRO	0	-0.026	0.001	32.802	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	206	ILE	0	-0.017	-0.008	29.645	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.806	-0.910	26.381	-0.177	-0.177	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.008	-0.024	25.072	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	209	ILE	0	-0.016	0.000	25.225	0.014	0.014	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.009	0.005	22.314	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	211	MET	0	-0.053	-0.022	21.597	0.018	0.018	0.000	0.000	0.000	0.000
210	A	212	GLN	0	0.037	0.007	20.828	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	213	ALA	0	-0.022	-0.008	18.925	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	214	HIS	1	0.840	0.910	19.885	0.068	0.068	0.000	0.000	0.000	0.000
213	A	215	TYR	0	-0.053	-0.066	20.267	0.006	0.006	0.000	0.000	0.000	0.000
214	A	216	ASN	0	0.030	-0.025	22.336	0.017	0.017	0.000	0.000	0.000	0.000
215	A	217	VAL	0	0.003	0.012	21.887	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	218	TYR	0	0.004	0.009	24.181	0.005	0.005	0.000	0.000	0.000	0.000
217	A	219	GLY	0	-0.075	-0.034	25.021	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	220	PRO	0	0.017	0.057	24.356	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	221	THR	0	0.017	-0.011	25.566	0.005	0.005	0.000	0.000	0.000	0.000
220	A	222	MET	0	0.048	0.009	21.836	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	223	LYS	1	0.874	0.940	24.874	0.012	0.012	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.823	-0.908	28.090	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	225	VAL	0	0.037	0.018	21.735	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	226	ASP	-1	-0.865	-0.926	24.666	-0.084	-0.084	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.923	-0.967	25.582	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	228	ALA	0	-0.003	0.015	26.584	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	229	ILE	0	0.010	-0.006	21.392	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.849	0.926	25.553	0.057	0.057	0.000	0.000	0.000	0.000
229	A	231	LEU	0	0.014	0.029	28.318	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	232	TYR	0	-0.001	-0.025	25.855	0.002	0.002	0.000	0.000	0.000	0.000
231	A	233	SER	0	0.030	0.004	26.274	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	234	THR	0	-0.134	-0.065	28.273	0.001	0.001	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.080	-0.048	30.778	0.007	0.007	0.000	0.000	0.000	0.000
234	A	236	VAL	0	-0.049	-0.019	26.814	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.885	-0.934	26.366	-0.162	-0.162	0.000	0.000	0.000	0.000
236	A	238	HIS	1	0.835	0.905	21.918	0.236	0.236	0.000	0.000	0.000	0.000
237	A	239	ILE	0	0.017	0.007	20.979	0.020	0.020	0.000	0.000	0.000	0.000
238	A	240	HIS	0	0.016	0.020	18.270	-0.041	-0.041	0.000	0.000	0.000	0.000
239	A	241	LEU	0	-0.027	-0.014	16.419	0.039	0.039	0.000	0.000	0.000	0.000
240	A	242	THR	0	-0.007	-0.043	16.758	-0.045	-0.045	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.881	-0.944	17.652	-0.119	-0.119	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.017	-0.001	13.653	0.038	0.038	0.000	0.000	0.000	0.000
243	A	245	ASP	-1	-0.820	-0.905	16.063	0.016	0.016	0.000	0.000	0.000	0.000
244	A	246	ILE	0	-0.080	-0.040	17.517	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	247	ARG	1	0.924	0.980	19.470	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	248	ILE	0	0.014	-0.010	21.341	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	249	ASN	0	-0.005	0.012	24.214	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	265	VAL	0	-0.021	-0.020	21.624	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	266	SER	0	-0.035	-0.010	25.090	0.009	0.009	0.000	0.000	0.000	0.000
250	A	267	ASP	-1	-0.851	-0.943	23.478	0.276	0.276	0.000	0.000	0.000	0.000
251	A	268	TRP	0	-0.005	-0.019	24.209	0.015	0.015	0.000	0.000	0.000	0.000
252	A	269	GLU	-1	-0.859	-0.923	24.712	0.135	0.135	0.000	0.000	0.000	0.000
253	A	270	ARG	1	0.924	0.956	16.581	-0.395	-0.395	0.000	0.000	0.000	0.000
254	A	271	THR	0	-0.045	-0.008	20.133	0.030	0.030	0.000	0.000	0.000	0.000
255	A	272	LEU	0	0.021	0.013	21.370	0.003	0.003	0.000	0.000	0.000	0.000
256	A	273	GLN	0	-0.012	-0.021	16.967	0.016	0.016	0.000	0.000	0.000	0.000
257	A	274	GLN	0	0.053	0.029	16.061	0.038	0.038	0.000	0.000	0.000	0.000
258	A	275	ASP	-1	-0.924	-0.959	17.579	0.198	0.198	0.000	0.000	0.000	0.000
259	A	276	GLN	0	-0.030	-0.015	19.366	-0.017	-0.017	0.000	0.000	0.000	0.000
260	A	277	TYR	0	0.054	0.023	14.457	-0.022	-0.022	0.000	0.000	0.000	0.000
261	A	278	VAL	0	-0.015	-0.008	15.158	-0.042	-0.042	0.000	0.000	0.000	0.000
262	A	279	GLN	0	-0.058	-0.049	16.506	-0.059	-0.059	0.000	0.000	0.000	0.000
263	A	280	LEU	0	0.088	0.034	16.709	-0.029	-0.029	0.000	0.000	0.000	0.000
264	A	281	PHE	0	0.002	-0.005	11.335	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	282	LYS	1	0.917	0.975	15.486	-0.090	-0.090	0.000	0.000	0.000	0.000
266	A	283	VAL	0	-0.046	-0.011	17.892	-0.032	-0.032	0.000	0.000	0.000	0.000
267	A	284	LEU	0	0.028	-0.005	14.940	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	285	ARG	1	0.981	1.009	12.866	0.039	0.039	0.000	0.000	0.000	0.000
269	A	286	LYS	1	0.833	0.919	16.705	0.060	0.060	0.000	0.000	0.000	0.000
270	A	287	HIS	1	0.790	0.888	19.428	0.154	0.154	0.000	0.000	0.000	0.000
271	A	288	LYS	1	1.007	1.002	16.873	0.306	0.306	0.000	0.000	0.000	0.000
272	A	289	ASP	-1	-0.937	-0.955	18.393	-0.223	-0.223	0.000	0.000	0.000	0.000
273	A	290	VAL	0	0.051	0.034	21.323	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	291	ILE	0	-0.071	-0.025	16.452	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	292	ASP	-1	-0.735	-0.852	16.921	-0.379	-0.379	0.000	0.000	0.000	0.000
276	A	293	CYS	0	-0.149	-0.076	13.875	-0.136	-0.136	0.000	0.000	0.000	0.000
277	A	294	VAL	0	0.038	0.035	12.339	0.099	0.099	0.000	0.000	0.000	0.000
278	A	295	THR	0	-0.041	-0.017	12.032	-0.136	-0.136	0.000	0.000	0.000	0.000
279	A	296	PHE	0	-0.044	-0.009	9.544	0.089	0.089	0.000	0.000	0.000	0.000
280	A	297	TRP	0	0.050	0.017	13.519	-0.038	-0.038	0.000	0.000	0.000	0.000
281	A	298	ASN	0	0.022	-0.004	15.308	0.047	0.047	0.000	0.000	0.000	0.000
282	A	299	VAL	0	0.022	0.014	10.098	0.000	0.000	0.000	0.000	0.000	0.000
283	A	300	SER	0	-0.022	-0.025	11.407	0.069	0.069	0.000	0.000	0.000	0.000
284	A	301	ASP	-1	-0.764	-0.904	13.943	0.209	0.209	0.000	0.000	0.000	0.000
285	A	302	LYS	1	0.879	0.947	16.898	-0.162	-0.162	0.000	0.000	0.000	0.000
286	A	303	ASP	-1	-0.825	-0.891	15.914	0.051	0.051	0.000	0.000	0.000	0.000
287	A	304	SER	0	-0.017	0.020	18.087	-0.025	-0.025	0.000	0.000	0.000	0.000
288	A	305	TRP	0	-0.021	-0.032	19.258	0.009	0.009	0.000	0.000	0.000	0.000
289	A	306	LEU	0	-0.030	-0.006	20.895	0.004	0.004	0.000	0.000	0.000	0.000
290	A	307	GLY	0	-0.016	-0.020	22.267	0.004	0.004	0.000	0.000	0.000	0.000
291	A	308	VAL	0	0.039	0.000	20.619	0.001	0.001	0.000	0.000	0.000	0.000
292	A	309	ARG	1	0.912	0.970	22.094	-0.080	-0.080	0.000	0.000	0.000	0.000
293	A	310	ASN	0	-0.010	-0.025	23.026	0.012	0.012	0.000	0.000	0.000	0.000
294	A	311	TYR	0	0.021	0.031	18.275	0.020	0.020	0.000	0.000	0.000	0.000
295	A	312	PRO	0	0.007	0.017	17.985	0.013	0.013	0.000	0.000	0.000	0.000
296	A	313	LEU	0	0.040	0.010	13.409	0.041	0.041	0.000	0.000	0.000	0.000
297	A	314	LEU	0	-0.011	-0.006	9.285	0.074	0.074	0.000	0.000	0.000	0.000
298	A	315	PHE	0	-0.031	-0.017	5.698	0.234	0.234	0.000	0.000	0.000	0.000
299	A	316	ASP	-1	-0.791	-0.897	11.840	0.403	0.403	0.000	0.000	0.000	0.000
300	A	317	GLU	-1	-0.935	-0.989	15.116	0.220	0.220	0.000	0.000	0.000	0.000
301	A	318	ASN	0	-0.069	-0.035	16.432	-0.069	-0.069	0.000	0.000	0.000	0.000
302	A	319	TYR	0	-0.059	-0.055	11.874	0.034	0.034	0.000	0.000	0.000	0.000
303	A	320	LYS	1	0.903	0.957	10.972	-0.545	-0.545	0.000	0.000	0.000	0.000
304	A	321	PRO	0	0.010	0.013	7.629	-0.106	-0.106	0.000	0.000	0.000	0.000
305	A	322	LYS	1	0.865	0.969	10.131	-0.423	-0.423	0.000	0.000	0.000	0.000
306	A	323	GLN	0	-0.002	-0.016	11.615	0.175	0.175	0.000	0.000	0.000	0.000
307	A	324	ALA	0	0.037	0.016	12.655	0.101	0.101	0.000	0.000	0.000	0.000
308	A	325	TYR	0	-0.035	-0.027	3.128	1.303	1.646	0.032	-0.128	-0.247	0.000
309	A	326	ASN	0	-0.017	-0.025	8.682	0.671	0.671	0.000	0.000	0.000	0.000
310	A	327	ALA	0	-0.044	-0.014	9.738	-0.061	-0.061	0.000	0.000	0.000	0.000
311	A	328	VAL	0	0.029	0.020	9.658	-0.073	-0.073	0.000	0.000	0.000	0.000
312	A	329	LYS	1	0.928	0.988	2.521	-19.322	-17.261	1.622	-1.845	-1.838	0.026
313	A	330	ASN	0	-0.054	-0.025	7.879	-0.081	-0.081	0.000	0.000	0.000	0.000
314	A	331	PHE	0	-0.048	-0.028	9.196	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	332	ASP	-1	-0.962	-0.955	13.280	-0.024	-0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLY)