FMO DATABASE

FMODB ID: 4JN9N

Calculation Name: 3EFC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EFC

Chain ID: A

ChEMBL ID:

UniProt ID: P0A940

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	327
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3876291.36515
FMO2-HF: Nuclear repulsion	3749775.575011
FMO2-HF: Total energy	-126515.790139
FMO2-MP2: Total energy	-126890.87879

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:23:GLY)

Summations of interaction energy for fragment #1(A:23: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.
-10.976	-8.606	8.424	-5.209	-5.583	-0.035

Interaction energy analysis for fragmet #1(A:23:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.016

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	25	VAL	0	0.040	0.035	3.879	-0.754	0.183	-0.005	-0.414	-0.518	0.001
4	A	26	VAL	0	-0.011	-0.016	6.014	0.727	0.727	0.000	0.000	0.000	0.000
5	A	27	LYS	1	0.828	0.900	9.245	0.384	0.384	0.000	0.000	0.000	0.000
6	A	28	ASP	-1	-0.799	-0.895	10.348	-0.679	-0.679	0.000	0.000	0.000	0.000
7	A	29	ILE	0	-0.028	-0.015	11.661	0.146	0.146	0.000	0.000	0.000	0.000
8	A	30	HIS	0	0.031	-0.008	14.498	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	31	PHE	0	-0.024	-0.037	17.249	0.036	0.036	0.000	0.000	0.000	0.000
10	A	32	GLU	-1	-0.886	-0.921	18.926	-0.178	-0.178	0.000	0.000	0.000	0.000
11	A	33	GLY	0	-0.066	-0.034	21.287	0.016	0.016	0.000	0.000	0.000	0.000
12	A	34	LEU	0	-0.065	-0.024	20.471	0.009	0.009	0.000	0.000	0.000	0.000
13	A	35	GLN	0	-0.023	-0.020	24.037	0.018	0.018	0.000	0.000	0.000	0.000
14	A	36	ARG	1	0.777	0.856	27.870	0.139	0.139	0.000	0.000	0.000	0.000
15	A	37	VAL	0	-0.016	0.006	23.379	0.007	0.007	0.000	0.000	0.000	0.000
16	A	38	ALA	0	0.023	0.011	24.985	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	39	VAL	0	0.065	0.020	19.824	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	40	GLY	0	0.008	0.010	20.473	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	41	ALA	0	0.010	0.004	21.509	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	42	ALA	0	0.010	0.009	19.469	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	43	LEU	0	0.011	0.000	14.766	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	44	LEU	0	-0.028	-0.025	16.947	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	45	SER	0	-0.051	-0.021	18.980	0.022	0.022	0.000	0.000	0.000	0.000
24	A	46	MET	0	-0.056	0.010	12.208	0.007	0.007	0.000	0.000	0.000	0.000
25	A	47	PRO	0	-0.052	-0.016	12.513	0.019	0.019	0.000	0.000	0.000	0.000
26	A	48	VAL	0	-0.013	-0.002	8.230	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	49	ARG	1	0.853	0.915	10.547	0.251	0.251	0.000	0.000	0.000	0.000
28	A	50	THR	0	0.016	-0.005	9.558	-0.133	-0.133	0.000	0.000	0.000	0.000
29	A	51	GLY	0	-0.003	0.008	8.572	0.190	0.190	0.000	0.000	0.000	0.000
30	A	52	ASP	-1	-0.788	-0.874	7.258	-0.061	-0.061	0.000	0.000	0.000	0.000
31	A	53	THR	0	-0.052	-0.040	2.998	-1.287	-0.682	0.876	-0.606	-0.874	0.006
32	A	54	VAL	0	-0.030	0.001	3.321	-0.949	-0.034	0.077	-0.286	-0.706	-0.001
33	A	55	ASN	0	-0.007	-0.009	1.969	-7.583	-8.452	6.610	-3.225	-2.516	-0.037
34	A	56	ASP	-1	-0.868	-0.951	4.438	-1.007	-0.934	-0.001	-0.009	-0.063	0.000
35	A	57	GLU	-1	-0.869	-0.913	7.477	-0.207	-0.207	0.000	0.000	0.000	0.000
36	A	58	ASP	-1	-0.758	-0.866	6.380	-1.088	-1.088	0.000	0.000	0.000	0.000
37	A	59	ILE	0	0.013	0.024	5.475	0.165	0.165	0.000	0.000	0.000	0.000
38	A	60	SER	0	-0.037	-0.026	9.314	0.241	0.241	0.000	0.000	0.000	0.000
39	A	61	ASN	0	0.008	-0.008	11.624	0.164	0.164	0.000	0.000	0.000	0.000
40	A	62	THR	0	-0.004	-0.011	10.584	0.090	0.090	0.000	0.000	0.000	0.000
41	A	63	ILE	0	-0.031	-0.016	12.997	0.088	0.088	0.000	0.000	0.000	0.000
42	A	64	ARG	1	0.799	0.881	13.992	0.468	0.468	0.000	0.000	0.000	0.000
43	A	65	ALA	0	0.000	0.003	16.205	0.046	0.046	0.000	0.000	0.000	0.000
44	A	66	LEU	0	0.009	-0.004	15.405	0.042	0.042	0.000	0.000	0.000	0.000
45	A	67	PHE	0	-0.031	-0.024	18.901	0.033	0.033	0.000	0.000	0.000	0.000
46	A	68	ALA	0	-0.015	0.003	20.941	0.029	0.029	0.000	0.000	0.000	0.000
47	A	69	THR	0	-0.037	-0.031	21.483	0.016	0.016	0.000	0.000	0.000	0.000
48	A	70	GLY	0	0.022	0.028	24.215	0.017	0.017	0.000	0.000	0.000	0.000
49	A	71	ASN	0	0.010	0.018	23.478	0.020	0.020	0.000	0.000	0.000	0.000
50	A	72	PHE	0	0.010	-0.015	20.618	0.003	0.003	0.000	0.000	0.000	0.000
51	A	73	GLU	-1	-0.790	-0.869	24.964	-0.141	-0.141	0.000	0.000	0.000	0.000
52	A	74	ASP	-1	-0.818	-0.880	21.655	-0.259	-0.259	0.000	0.000	0.000	0.000
53	A	75	VAL	0	0.016	0.016	16.573	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	76	ARG	1	0.762	0.852	15.111	0.319	0.319	0.000	0.000	0.000	0.000
55	A	77	VAL	0	0.038	0.011	9.714	0.022	0.022	0.000	0.000	0.000	0.000
56	A	78	LEU	0	-0.005	0.010	10.563	-0.080	-0.080	0.000	0.000	0.000	0.000
57	A	79	ARG	1	0.846	0.892	2.867	1.617	1.960	0.854	-0.513	-0.684	-0.003
58	A	80	ASP	-1	-0.863	-0.911	7.985	-0.207	-0.207	0.000	0.000	0.000	0.000
59	A	81	GLY	0	-0.030	-0.022	7.442	-0.057	-0.057	0.000	0.000	0.000	0.000
60	A	82	ASP	-1	-0.858	-0.912	3.697	-1.631	-1.265	0.013	-0.156	-0.222	-0.001
61	A	83	THR	0	-0.027	0.009	6.330	-0.331	-0.331	0.000	0.000	0.000	0.000
62	A	84	LEU	0	0.008	0.003	5.633	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	85	LEU	0	0.001	-0.018	8.858	0.186	0.186	0.000	0.000	0.000	0.000
64	A	86	VAL	0	0.014	0.014	12.382	0.009	0.009	0.000	0.000	0.000	0.000
65	A	87	GLN	0	-0.033	-0.015	14.570	0.064	0.064	0.000	0.000	0.000	0.000
66	A	88	VAL	0	0.003	0.003	17.593	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	89	LYS	1	0.880	0.948	20.634	0.185	0.185	0.000	0.000	0.000	0.000
68	A	90	GLU	-1	-0.680	-0.833	24.254	-0.174	-0.174	0.000	0.000	0.000	0.000
69	A	91	ARG	1	0.808	0.910	26.051	0.177	0.177	0.000	0.000	0.000	0.000
70	A	92	PRO	0	0.001	0.011	28.971	0.006	0.006	0.000	0.000	0.000	0.000
71	A	93	THR	0	-0.060	-0.026	32.211	0.001	0.001	0.000	0.000	0.000	0.000
72	A	94	ILE	0	0.005	0.006	35.052	0.003	0.003	0.000	0.000	0.000	0.000
73	A	95	ALA	0	-0.082	-0.042	38.565	0.001	0.001	0.000	0.000	0.000	0.000
74	A	96	SER	0	-0.017	-0.045	40.873	0.003	0.003	0.000	0.000	0.000	0.000
75	A	97	ILE	0	0.012	0.023	42.630	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	98	THR	0	-0.060	-0.043	45.343	0.004	0.004	0.000	0.000	0.000	0.000
77	A	99	PHE	0	0.014	0.000	47.003	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	100	SER	0	0.024	0.010	50.498	0.002	0.002	0.000	0.000	0.000	0.000
79	A	101	GLY	0	0.066	0.040	52.658	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	102	ASN	0	-0.002	0.001	53.769	0.001	0.001	0.000	0.000	0.000	0.000
81	A	103	LYS	1	0.805	0.876	55.764	0.042	0.042	0.000	0.000	0.000	0.000
82	A	104	SER	0	-0.018	-0.011	58.924	0.002	0.002	0.000	0.000	0.000	0.000
83	A	105	VAL	0	-0.002	-0.008	55.164	0.001	0.001	0.000	0.000	0.000	0.000
84	A	106	LYS	1	0.854	0.920	56.385	0.042	0.042	0.000	0.000	0.000	0.000
85	A	107	ASP	-1	-0.752	-0.882	52.778	-0.051	-0.051	0.000	0.000	0.000	0.000
86	A	108	ASP	-1	-0.765	-0.874	52.409	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	109	MET	0	-0.020	-0.001	52.599	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	110	LEU	0	0.003	0.016	50.418	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	111	LYS	1	0.843	0.915	48.084	0.054	0.054	0.000	0.000	0.000	0.000
90	A	112	GLN	0	-0.015	-0.006	47.655	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	113	ASN	0	0.012	0.011	47.978	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	114	LEU	0	-0.012	0.006	43.371	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	115	GLU	-1	-0.823	-0.913	43.413	-0.072	-0.072	0.000	0.000	0.000	0.000
94	A	116	ALA	0	-0.056	-0.024	43.596	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	117	SER	0	-0.043	-0.030	42.249	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	118	GLY	0	0.007	0.017	39.341	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	119	VAL	0	-0.054	-0.022	39.009	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	120	ARG	1	0.880	0.927	40.024	0.079	0.079	0.000	0.000	0.000	0.000
99	A	121	VAL	0	-0.062	-0.052	40.623	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	122	GLY	0	0.009	0.010	39.807	0.001	0.001	0.000	0.000	0.000	0.000
101	A	123	GLU	-1	-0.884	-0.944	36.066	-0.094	-0.094	0.000	0.000	0.000	0.000
102	A	124	SER	0	-0.055	-0.030	31.544	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	125	LEU	0	-0.015	-0.015	33.469	0.003	0.003	0.000	0.000	0.000	0.000
104	A	126	ASP	-1	-0.793	-0.885	30.360	-0.147	-0.147	0.000	0.000	0.000	0.000
105	A	127	ARG	1	0.851	0.879	30.979	0.135	0.135	0.000	0.000	0.000	0.000
106	A	128	THR	0	-0.040	-0.019	30.236	0.004	0.004	0.000	0.000	0.000	0.000
107	A	129	THR	0	0.001	0.005	32.588	0.007	0.007	0.000	0.000	0.000	0.000
108	A	130	ILE	0	-0.020	-0.009	35.678	0.006	0.006	0.000	0.000	0.000	0.000
109	A	131	ALA	0	0.020	0.013	37.910	0.005	0.005	0.000	0.000	0.000	0.000
110	A	132	ASP	-1	-0.827	-0.926	37.411	-0.088	-0.088	0.000	0.000	0.000	0.000
111	A	133	ILE	0	-0.035	-0.014	38.054	0.005	0.005	0.000	0.000	0.000	0.000
112	A	134	GLU	-1	-0.856	-0.904	41.716	-0.067	-0.067	0.000	0.000	0.000	0.000
113	A	135	LYS	1	0.840	0.893	42.914	0.070	0.070	0.000	0.000	0.000	0.000
114	A	136	GLY	0	0.075	0.050	44.171	0.003	0.003	0.000	0.000	0.000	0.000
115	A	137	LEU	0	-0.061	-0.043	45.673	0.003	0.003	0.000	0.000	0.000	0.000
116	A	138	GLU	-1	-0.785	-0.860	47.018	-0.057	-0.057	0.000	0.000	0.000	0.000
117	A	139	ASP	-1	-0.841	-0.919	47.549	-0.053	-0.053	0.000	0.000	0.000	0.000
118	A	140	PHE	0	-0.062	-0.010	49.831	0.003	0.003	0.000	0.000	0.000	0.000
119	A	141	TYR	0	-0.036	-0.065	51.618	0.002	0.002	0.000	0.000	0.000	0.000
120	A	142	TYR	0	0.032	0.016	53.129	0.003	0.003	0.000	0.000	0.000	0.000
121	A	143	SER	0	-0.065	-0.047	52.694	0.002	0.002	0.000	0.000	0.000	0.000
122	A	144	VAL	0	-0.080	-0.028	55.351	0.001	0.001	0.000	0.000	0.000	0.000
123	A	145	GLY	0	0.002	-0.004	58.010	0.002	0.002	0.000	0.000	0.000	0.000
124	A	146	LYS	1	0.827	0.930	56.863	0.041	0.041	0.000	0.000	0.000	0.000
125	A	147	TYR	0	0.004	-0.004	56.350	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	148	SER	0	-0.012	0.008	55.447	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	149	ALA	0	-0.008	-0.014	54.207	0.001	0.001	0.000	0.000	0.000	0.000
128	A	150	SER	0	-0.041	-0.029	49.046	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	151	VAL	0	-0.036	-0.035	47.323	0.002	0.002	0.000	0.000	0.000	0.000
130	A	152	LYS	1	0.908	0.964	45.278	0.062	0.062	0.000	0.000	0.000	0.000
131	A	153	ALA	0	0.059	0.022	41.828	0.001	0.001	0.000	0.000	0.000	0.000
132	A	154	VAL	0	-0.080	-0.042	41.804	0.001	0.001	0.000	0.000	0.000	0.000
133	A	155	VAL	0	0.044	0.043	36.944	0.000	0.000	0.000	0.000	0.000	0.000
134	A	156	THR	0	-0.022	-0.023	40.038	0.005	0.005	0.000	0.000	0.000	0.000
135	A	157	PRO	0	0.032	0.021	35.585	0.000	0.000	0.000	0.000	0.000	0.000
136	A	158	LEU	0	0.007	0.004	37.049	0.006	0.006	0.000	0.000	0.000	0.000
137	A	159	PRO	0	0.010	0.009	36.488	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	160	ARG	1	0.951	0.986	34.605	0.087	0.087	0.000	0.000	0.000	0.000
139	A	161	ASN	0	0.056	0.025	29.352	0.005	0.005	0.000	0.000	0.000	0.000
140	A	162	ARG	1	0.952	0.977	32.986	0.083	0.083	0.000	0.000	0.000	0.000
141	A	163	VAL	0	-0.007	-0.004	35.292	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	164	ASP	-1	-0.786	-0.836	37.981	-0.068	-0.068	0.000	0.000	0.000	0.000
143	A	165	LEU	0	0.016	0.000	40.248	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	166	LYS	1	0.851	0.905	42.451	0.072	0.072	0.000	0.000	0.000	0.000
145	A	167	LEU	0	0.001	0.014	43.452	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	168	VAL	0	-0.029	-0.032	46.932	0.003	0.003	0.000	0.000	0.000	0.000
147	A	169	PHE	0	0.041	0.010	49.521	0.000	0.000	0.000	0.000	0.000	0.000
148	A	170	GLN	0	-0.032	-0.003	52.153	0.001	0.001	0.000	0.000	0.000	0.000
149	A	171	GLU	-1	-0.760	-0.857	54.160	-0.041	-0.041	0.000	0.000	0.000	0.000
150	A	172	GLY	0	0.003	0.003	56.281	0.001	0.001	0.000	0.000	0.000	0.000
151	A	173	VAL	0	-0.025	-0.016	58.552	0.000	0.000	0.000	0.000	0.000	0.000
152	A	174	SER	0	-0.011	0.003	61.090	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	175	ALA	0	0.006	0.018	62.070	0.001	0.001	0.000	0.000	0.000	0.000
154	A	176	GLU	-1	-0.768	-0.874	63.889	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	177	ILE	0	-0.042	-0.035	67.298	0.000	0.000	0.000	0.000	0.000	0.000
156	A	178	GLN	0	0.042	0.025	67.551	0.001	0.001	0.000	0.000	0.000	0.000
157	A	179	GLN	0	-0.006	0.018	70.781	0.001	0.001	0.000	0.000	0.000	0.000
158	A	180	ILE	0	0.006	0.016	71.255	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	181	ASN	0	-0.049	-0.030	72.371	0.000	0.000	0.000	0.000	0.000	0.000
160	A	182	ILE	0	0.032	0.013	73.968	0.000	0.000	0.000	0.000	0.000	0.000
161	A	183	VAL	0	-0.036	-0.014	72.397	0.000	0.000	0.000	0.000	0.000	0.000
162	A	184	GLY	0	0.061	0.017	74.766	0.000	0.000	0.000	0.000	0.000	0.000
163	A	185	ASN	0	-0.048	-0.019	77.351	0.000	0.000	0.000	0.000	0.000	0.000
164	A	186	HIS	1	0.814	0.894	79.565	0.017	0.017	0.000	0.000	0.000	0.000
165	A	187	ALA	0	0.005	0.007	83.961	0.000	0.000	0.000	0.000	0.000	0.000
166	A	188	PHE	0	-0.009	0.007	84.952	0.000	0.000	0.000	0.000	0.000	0.000
167	A	189	THR	0	-0.041	-0.034	84.389	0.000	0.000	0.000	0.000	0.000	0.000
168	A	190	THR	0	-0.027	-0.033	79.519	0.000	0.000	0.000	0.000	0.000	0.000
169	A	191	ASP	-1	-0.872	-0.916	80.804	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	192	GLU	-1	-0.777	-0.881	83.310	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	193	LEU	0	-0.039	-0.012	81.197	0.000	0.000	0.000	0.000	0.000	0.000
172	A	194	ILE	0	-0.008	-0.001	77.999	0.000	0.000	0.000	0.000	0.000	0.000
173	A	195	SER	0	-0.034	-0.015	81.326	0.000	0.000	0.000	0.000	0.000	0.000
174	A	196	HIS	0	0.001	0.005	84.226	0.000	0.000	0.000	0.000	0.000	0.000
175	A	197	PHE	0	-0.002	0.018	77.317	0.000	0.000	0.000	0.000	0.000	0.000
176	A	198	GLN	0	-0.111	-0.066	79.678	0.000	0.000	0.000	0.000	0.000	0.000
177	A	199	LEU	0	-0.007	0.001	72.847	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	200	ARG	1	0.865	0.915	75.214	0.021	0.021	0.000	0.000	0.000	0.000
179	A	201	ASP	-1	-0.879	-0.934	72.049	-0.025	-0.025	0.000	0.000	0.000	0.000
180	A	202	GLU	-1	-0.904	-0.951	71.712	-0.026	-0.026	0.000	0.000	0.000	0.000
181	A	203	VAL	0	-0.057	-0.026	70.082	0.000	0.000	0.000	0.000	0.000	0.000
182	A	204	PRO	0	-0.011	-0.008	73.387	0.000	0.000	0.000	0.000	0.000	0.000
183	A	205	TRP	0	0.037	0.013	74.861	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	206	TRP	0	-0.020	-0.019	69.279	0.000	0.000	0.000	0.000	0.000	0.000
185	A	207	ASN	0	0.008	0.025	73.061	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	208	VAL	0	0.009	-0.016	69.322	0.000	0.000	0.000	0.000	0.000	0.000
187	A	209	VAL	0	-0.004	0.016	67.474	0.000	0.000	0.000	0.000	0.000	0.000
188	A	210	GLY	0	0.017	0.016	65.099	0.000	0.000	0.000	0.000	0.000	0.000
189	A	211	ASP	-1	-0.743	-0.843	61.667	-0.034	-0.034	0.000	0.000	0.000	0.000
190	A	212	ARG	1	0.865	0.894	63.553	0.032	0.032	0.000	0.000	0.000	0.000
191	A	213	LYS	1	0.850	0.908	63.722	0.033	0.033	0.000	0.000	0.000	0.000
192	A	214	TYR	0	0.040	0.023	68.327	0.001	0.001	0.000	0.000	0.000	0.000
193	A	215	GLN	0	0.062	0.009	69.567	0.001	0.001	0.000	0.000	0.000	0.000
194	A	216	LYS	1	0.823	0.919	63.169	0.033	0.033	0.000	0.000	0.000	0.000
195	A	217	GLN	0	-0.016	-0.015	69.587	0.001	0.001	0.000	0.000	0.000	0.000
196	A	218	LYS	1	0.892	0.964	72.870	0.022	0.022	0.000	0.000	0.000	0.000
197	A	219	LEU	0	0.047	0.033	69.995	0.001	0.001	0.000	0.000	0.000	0.000
198	A	220	ALA	0	-0.011	-0.008	71.941	0.000	0.000	0.000	0.000	0.000	0.000
199	A	221	GLY	0	0.019	0.006	73.624	0.001	0.001	0.000	0.000	0.000	0.000
200	A	222	ASP	-1	-0.777	-0.880	76.286	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	223	LEU	0	-0.006	-0.009	71.613	0.001	0.001	0.000	0.000	0.000	0.000
202	A	224	GLU	-1	-0.801	-0.861	76.305	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	225	THR	0	-0.032	-0.013	78.687	0.001	0.001	0.000	0.000	0.000	0.000
204	A	226	LEU	0	-0.012	-0.006	77.448	0.001	0.001	0.000	0.000	0.000	0.000
205	A	227	ARG	1	0.836	0.872	74.951	0.021	0.021	0.000	0.000	0.000	0.000
206	A	228	SER	0	-0.021	-0.022	80.759	0.001	0.001	0.000	0.000	0.000	0.000
207	A	229	TYR	0	-0.071	-0.053	83.934	0.001	0.001	0.000	0.000	0.000	0.000
208	A	230	TYR	0	0.027	-0.012	81.973	0.000	0.000	0.000	0.000	0.000	0.000
209	A	231	LEU	0	0.007	0.005	81.990	0.001	0.001	0.000	0.000	0.000	0.000
210	A	232	ASP	-1	-0.891	-0.919	85.851	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	233	ARG	1	0.843	0.927	88.472	0.016	0.016	0.000	0.000	0.000	0.000
212	A	234	GLY	0	0.066	0.046	89.898	0.000	0.000	0.000	0.000	0.000	0.000
213	A	235	TYR	0	-0.028	-0.002	84.766	0.000	0.000	0.000	0.000	0.000	0.000
214	A	236	ALA	0	0.015	0.004	84.449	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	237	ARG	1	0.828	0.880	80.940	0.015	0.015	0.000	0.000	0.000	0.000
216	A	238	PHE	0	-0.023	0.012	78.821	0.000	0.000	0.000	0.000	0.000	0.000
217	A	239	ASN	0	-0.047	-0.031	74.077	0.000	0.000	0.000	0.000	0.000	0.000
218	A	240	ILE	0	-0.009	-0.012	72.483	0.000	0.000	0.000	0.000	0.000	0.000
219	A	241	ASP	-1	-0.841	-0.879	70.985	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	242	SER	0	-0.045	-0.039	67.053	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	243	THR	0	-0.027	-0.027	67.622	0.001	0.001	0.000	0.000	0.000	0.000
222	A	244	GLN	0	0.040	0.037	64.966	0.000	0.000	0.000	0.000	0.000	0.000
223	A	245	VAL	0	-0.010	0.004	64.113	0.000	0.000	0.000	0.000	0.000	0.000
224	A	246	SER	0	-0.015	0.000	62.384	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	247	LEU	0	-0.029	-0.023	58.329	0.000	0.000	0.000	0.000	0.000	0.000
226	A	248	THR	0	-0.013	-0.022	61.191	0.000	0.000	0.000	0.000	0.000	0.000
227	A	249	PRO	0	0.010	-0.007	59.106	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	250	ASP	-1	-0.858	-0.928	58.190	-0.034	-0.034	0.000	0.000	0.000	0.000
229	A	251	LYS	1	0.884	0.928	54.854	0.041	0.041	0.000	0.000	0.000	0.000
230	A	252	LYS	1	0.904	0.968	59.940	0.029	0.029	0.000	0.000	0.000	0.000
231	A	253	GLY	0	0.007	-0.009	63.412	0.000	0.000	0.000	0.000	0.000	0.000
232	A	254	ILE	0	-0.060	-0.011	63.392	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	255	TYR	0	-0.011	-0.005	65.882	0.001	0.001	0.000	0.000	0.000	0.000
234	A	256	VAL	0	0.008	0.002	66.993	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	257	THR	0	0.005	0.002	68.854	0.001	0.001	0.000	0.000	0.000	0.000
236	A	258	VAL	0	-0.005	-0.007	70.027	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	259	ASN	0	-0.021	-0.006	69.333	0.000	0.000	0.000	0.000	0.000	0.000
238	A	260	ILE	0	-0.007	-0.008	72.637	0.000	0.000	0.000	0.000	0.000	0.000
239	A	261	THR	0	0.004	-0.017	75.002	0.000	0.000	0.000	0.000	0.000	0.000
240	A	262	GLU	-1	-0.765	-0.855	77.578	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	263	GLY	0	0.010	0.009	81.278	0.000	0.000	0.000	0.000	0.000	0.000
242	A	264	ASP	-1	-0.825	-0.906	83.317	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	265	GLN	0	-0.078	-0.042	86.902	0.000	0.000	0.000	0.000	0.000	0.000
244	A	266	TYR	0	-0.065	-0.066	85.305	0.000	0.000	0.000	0.000	0.000	0.000
245	A	267	LYS	1	0.871	0.925	90.739	0.011	0.011	0.000	0.000	0.000	0.000
246	A	268	LEU	0	-0.024	0.002	92.279	0.000	0.000	0.000	0.000	0.000	0.000
247	A	269	SER	0	-0.022	-0.012	94.500	0.000	0.000	0.000	0.000	0.000	0.000
248	A	270	GLY	0	0.009	-0.009	95.729	0.000	0.000	0.000	0.000	0.000	0.000
249	A	271	VAL	0	-0.013	-0.001	93.289	0.000	0.000	0.000	0.000	0.000	0.000
250	A	272	GLU	-1	-0.796	-0.884	92.688	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	273	VAL	0	0.019	0.015	92.365	0.000	0.000	0.000	0.000	0.000	0.000
252	A	274	SER	0	-0.012	-0.009	90.285	0.000	0.000	0.000	0.000	0.000	0.000
253	A	275	GLY	0	0.044	0.014	90.586	0.000	0.000	0.000	0.000	0.000	0.000
254	A	276	ASN	0	-0.034	-0.016	90.206	0.001	0.001	0.000	0.000	0.000	0.000
255	A	277	LEU	0	0.015	0.001	92.562	0.000	0.000	0.000	0.000	0.000	0.000
256	A	278	ALA	0	0.033	0.008	94.996	0.000	0.000	0.000	0.000	0.000	0.000
257	A	279	GLY	0	-0.017	-0.003	96.609	0.000	0.000	0.000	0.000	0.000	0.000
258	A	280	HIS	1	0.815	0.886	98.907	0.011	0.011	0.000	0.000	0.000	0.000
259	A	281	SER	0	0.045	0.020	99.010	0.000	0.000	0.000	0.000	0.000	0.000
260	A	282	ALA	0	0.019	0.022	99.933	0.000	0.000	0.000	0.000	0.000	0.000
261	A	283	GLU	-1	-0.761	-0.859	101.386	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	284	ILE	0	-0.016	-0.009	95.658	0.000	0.000	0.000	0.000	0.000	0.000
263	A	285	GLU	-1	-0.817	-0.879	98.345	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	286	GLN	0	0.048	0.013	99.896	0.000	0.000	0.000	0.000	0.000	0.000
265	A	287	LEU	0	-0.085	-0.037	97.067	0.000	0.000	0.000	0.000	0.000	0.000
266	A	288	THR	0	-0.054	-0.046	95.554	0.000	0.000	0.000	0.000	0.000	0.000
267	A	289	LYS	1	0.776	0.884	98.418	0.011	0.011	0.000	0.000	0.000	0.000
268	A	290	ILE	0	-0.056	-0.026	97.423	0.000	0.000	0.000	0.000	0.000	0.000
269	A	291	GLU	-1	-0.857	-0.912	99.996	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	292	PRO	0	0.003	-0.014	100.415	0.000	0.000	0.000	0.000	0.000	0.000
271	A	293	GLY	0	0.013	0.018	100.496	0.000	0.000	0.000	0.000	0.000	0.000
272	A	294	GLU	-1	-0.808	-0.890	96.627	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	295	LEU	0	0.020	0.006	93.268	0.000	0.000	0.000	0.000	0.000	0.000
274	A	296	TYR	0	0.002	-0.002	86.396	0.000	0.000	0.000	0.000	0.000	0.000
275	A	297	ASN	0	0.019	0.007	90.243	0.000	0.000	0.000	0.000	0.000	0.000
276	A	298	GLY	0	0.057	0.017	86.927	0.000	0.000	0.000	0.000	0.000	0.000
277	A	299	THR	0	0.004	-0.016	87.829	0.000	0.000	0.000	0.000	0.000	0.000
278	A	300	LYS	1	0.765	0.866	89.533	0.012	0.012	0.000	0.000	0.000	0.000
279	A	301	VAL	0	-0.009	0.000	88.282	0.000	0.000	0.000	0.000	0.000	0.000
280	A	302	THR	0	0.031	0.018	86.256	0.000	0.000	0.000	0.000	0.000	0.000
281	A	303	LYS	1	0.887	0.931	88.779	0.013	0.013	0.000	0.000	0.000	0.000
282	A	304	MET	0	-0.015	0.004	92.104	0.000	0.000	0.000	0.000	0.000	0.000
283	A	305	GLU	-1	-0.815	-0.891	86.656	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	306	ASP	-1	-0.839	-0.926	88.598	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	307	ASP	-1	-0.833	-0.893	91.242	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	308	ILE	0	0.004	0.011	92.747	0.000	0.000	0.000	0.000	0.000	0.000
287	A	309	LYS	1	0.805	0.886	86.326	0.016	0.016	0.000	0.000	0.000	0.000
288	A	310	LYS	1	0.868	0.924	91.797	0.014	0.014	0.000	0.000	0.000	0.000
289	A	311	LEU	0	-0.044	-0.004	94.590	0.000	0.000	0.000	0.000	0.000	0.000
290	A	312	LEU	0	0.015	-0.010	92.390	0.000	0.000	0.000	0.000	0.000	0.000
291	A	313	GLY	0	0.045	0.018	93.531	0.000	0.000	0.000	0.000	0.000	0.000
292	A	314	ARG	1	0.934	0.967	94.254	0.012	0.012	0.000	0.000	0.000	0.000
293	A	315	TYR	0	-0.089	-0.049	97.698	0.000	0.000	0.000	0.000	0.000	0.000
294	A	316	GLY	0	0.037	0.018	96.028	0.000	0.000	0.000	0.000	0.000	0.000
295	A	317	TYR	0	-0.046	-0.036	92.176	0.000	0.000	0.000	0.000	0.000	0.000
296	A	318	ALA	0	0.009	-0.004	89.970	0.000	0.000	0.000	0.000	0.000	0.000
297	A	319	TYR	0	0.001	0.006	84.901	0.000	0.000	0.000	0.000	0.000	0.000
298	A	320	PRO	0	-0.038	-0.001	87.310	0.000	0.000	0.000	0.000	0.000	0.000
299	A	321	ARG	1	0.862	0.919	82.714	0.015	0.015	0.000	0.000	0.000	0.000
300	A	322	VAL	0	-0.011	-0.020	86.180	0.001	0.001	0.000	0.000	0.000	0.000
301	A	323	GLN	0	0.000	0.012	81.106	0.000	0.000	0.000	0.000	0.000	0.000
302	A	324	SER	0	-0.013	-0.028	85.115	0.000	0.000	0.000	0.000	0.000	0.000
303	A	325	MET	0	-0.005	-0.005	83.236	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	326	PRO	0	-0.006	0.004	83.832	0.000	0.000	0.000	0.000	0.000	0.000
305	A	327	GLU	-1	-0.825	-0.899	85.251	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	328	ILE	0	-0.041	-0.029	83.125	0.000	0.000	0.000	0.000	0.000	0.000
307	A	329	ASN	0	-0.049	-0.015	86.319	0.000	0.000	0.000	0.000	0.000	0.000
308	A	330	ASP	-1	-0.717	-0.837	85.065	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	331	ALA	0	-0.048	-0.006	88.068	0.000	0.000	0.000	0.000	0.000	0.000
310	A	332	ASP	-1	-0.846	-0.936	90.760	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	333	LYS	1	0.758	0.872	86.408	0.013	0.013	0.000	0.000	0.000	0.000
312	A	334	THR	0	0.028	0.010	91.234	0.000	0.000	0.000	0.000	0.000	0.000
313	A	335	VAL	0	-0.018	-0.010	88.192	0.000	0.000	0.000	0.000	0.000	0.000
314	A	336	LYS	1	0.852	0.946	90.810	0.012	0.012	0.000	0.000	0.000	0.000
315	A	337	LEU	0	0.018	-0.011	89.016	0.000	0.000	0.000	0.000	0.000	0.000
316	A	338	ARG	1	0.800	0.880	87.612	0.013	0.013	0.000	0.000	0.000	0.000
317	A	339	VAL	0	0.011	-0.003	88.476	0.000	0.000	0.000	0.000	0.000	0.000
318	A	340	ASN	0	-0.074	-0.028	86.407	0.000	0.000	0.000	0.000	0.000	0.000
319	A	341	VAL	0	0.017	0.000	88.116	0.000	0.000	0.000	0.000	0.000	0.000
320	A	342	ASP	-1	-0.833	-0.910	86.330	-0.014	-0.014	0.000	0.000	0.000	0.000
321	A	343	ALA	0	0.002	0.017	88.474	0.000	0.000	0.000	0.000	0.000	0.000
322	A	344	GLY	0	0.072	0.033	88.288	0.000	0.000	0.000	0.000	0.000	0.000
323	A	345	ASN	0	-0.048	-0.025	85.962	0.000	0.000	0.000	0.000	0.000	0.000
324	A	346	ARG	1	0.817	0.895	89.642	0.012	0.012	0.000	0.000	0.000	0.000
325	A	347	PHE	0	0.040	0.031	87.067	0.000	0.000	0.000	0.000	0.000	0.000
326	A	348	TYR	0	-0.020	-0.009	92.547	0.000	0.000	0.000	0.000	0.000	0.000
327	A	349	VAL	0	0.012	0.024	93.508	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:GLY)