FMO DATABASE

FMODB ID: QV8YY

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	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	327
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3878072.853701
FMO2-HF: Nuclear repulsion	3751563.365554
FMO2-HF: Total energy	-126509.488147
FMO2-MP2: Total energy	-126885.346868

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.
-5.91	-1.541	3.031	-3.222	-4.179	-0.01

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 : 0.032 / 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	25	VAL	0	0.003	0.020	3.860	-1.279	-0.311	0.008	-0.448	-0.528	0.000
4	A	26	VAL	0	0.046	0.022	6.012	0.541	0.541	0.000	0.000	0.000	0.000
5	A	27	LYS	1	0.881	0.932	9.470	0.170	0.170	0.000	0.000	0.000	0.000
6	A	28	ASP	-1	-0.889	-0.951	10.073	-0.542	-0.542	0.000	0.000	0.000	0.000
7	A	29	ILE	0	-0.069	-0.028	11.920	0.081	0.081	0.000	0.000	0.000	0.000
8	A	30	HIS	0	0.057	0.021	14.342	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	31	PHE	0	-0.090	-0.072	17.013	0.024	0.024	0.000	0.000	0.000	0.000
10	A	32	GLU	-1	-0.786	-0.919	18.856	-0.140	-0.140	0.000	0.000	0.000	0.000
11	A	33	GLY	0	-0.071	-0.031	21.192	0.009	0.009	0.000	0.000	0.000	0.000
12	A	34	LEU	0	-0.144	-0.054	20.013	0.012	0.012	0.000	0.000	0.000	0.000
13	A	35	GLN	0	0.050	0.021	23.642	0.010	0.010	0.000	0.000	0.000	0.000
14	A	36	ARG	1	0.801	0.858	27.419	0.096	0.096	0.000	0.000	0.000	0.000
15	A	37	VAL	0	-0.018	0.002	23.339	0.005	0.005	0.000	0.000	0.000	0.000
16	A	38	ALA	0	-0.012	0.005	25.149	0.000	0.000	0.000	0.000	0.000	0.000
17	A	39	VAL	0	0.105	0.035	19.749	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	40	GLY	0	-0.005	-0.006	20.404	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	41	ALA	0	-0.010	-0.005	21.800	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	42	ALA	0	0.032	0.002	19.381	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	43	LEU	0	0.022	0.015	14.649	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	44	LEU	0	-0.028	-0.017	16.723	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	45	SER	0	-0.088	-0.036	18.667	0.009	0.009	0.000	0.000	0.000	0.000
24	A	46	MET	0	-0.023	0.001	11.979	0.007	0.007	0.000	0.000	0.000	0.000
25	A	47	PRO	0	-0.054	-0.018	12.687	0.005	0.005	0.000	0.000	0.000	0.000
26	A	48	VAL	0	-0.012	0.005	8.042	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	49	ARG	1	0.944	0.990	10.569	0.154	0.154	0.000	0.000	0.000	0.000
28	A	50	THR	0	0.017	-0.029	9.775	-0.091	-0.091	0.000	0.000	0.000	0.000
29	A	51	GLY	0	0.018	0.027	8.602	0.119	0.119	0.000	0.000	0.000	0.000
30	A	52	ASP	-1	-0.894	-0.944	7.298	-0.058	-0.058	0.000	0.000	0.000	0.000
31	A	53	THR	0	-0.049	-0.056	2.186	0.798	0.494	2.225	-0.747	-1.175	0.007
32	A	54	VAL	0	-0.025	0.005	3.314	-1.469	-0.699	0.043	-0.243	-0.570	-0.001
33	A	55	ASN	0	0.007	-0.008	2.954	-4.830	-2.386	0.313	-1.421	-1.336	-0.014
34	A	56	ASP	-1	-0.900	-0.957	5.041	-0.359	-0.325	-0.001	-0.002	-0.031	0.000
35	A	57	GLU	-1	-0.915	-0.933	7.301	-0.235	-0.235	0.000	0.000	0.000	0.000
36	A	58	ASP	-1	-0.822	-0.882	7.122	-0.917	-0.917	0.000	0.000	0.000	0.000
37	A	59	ILE	0	0.035	0.021	6.104	0.123	0.123	0.000	0.000	0.000	0.000
38	A	60	SER	0	-0.091	-0.097	9.150	0.151	0.151	0.000	0.000	0.000	0.000
39	A	61	ASN	0	0.041	0.015	11.982	0.126	0.126	0.000	0.000	0.000	0.000
40	A	62	THR	0	0.006	0.003	10.726	0.071	0.071	0.000	0.000	0.000	0.000
41	A	63	ILE	0	-0.021	0.002	12.358	0.063	0.063	0.000	0.000	0.000	0.000
42	A	64	ARG	1	0.904	0.954	15.107	0.359	0.359	0.000	0.000	0.000	0.000
43	A	65	ALA	0	0.024	-0.001	16.039	0.031	0.031	0.000	0.000	0.000	0.000
44	A	66	LEU	0	-0.010	-0.015	15.183	0.032	0.032	0.000	0.000	0.000	0.000
45	A	67	PHE	0	-0.030	-0.023	18.369	0.024	0.024	0.000	0.000	0.000	0.000
46	A	68	ALA	0	-0.050	-0.006	20.607	0.022	0.022	0.000	0.000	0.000	0.000
47	A	69	THR	0	-0.055	-0.063	21.130	0.014	0.014	0.000	0.000	0.000	0.000
48	A	70	GLY	0	0.045	0.049	23.750	0.015	0.015	0.000	0.000	0.000	0.000
49	A	71	ASN	0	-0.051	0.000	24.327	0.011	0.011	0.000	0.000	0.000	0.000
50	A	72	PHE	0	-0.014	-0.054	20.568	0.005	0.005	0.000	0.000	0.000	0.000
51	A	73	GLU	-1	-0.899	-0.943	24.563	-0.116	-0.116	0.000	0.000	0.000	0.000
52	A	74	ASP	-1	-0.849	-0.923	21.162	-0.201	-0.201	0.000	0.000	0.000	0.000
53	A	75	VAL	0	0.034	0.032	16.454	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	76	ARG	1	0.822	0.907	15.518	0.233	0.233	0.000	0.000	0.000	0.000
55	A	77	VAL	0	0.042	0.009	9.627	0.008	0.008	0.000	0.000	0.000	0.000
56	A	78	LEU	0	-0.017	0.011	10.636	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	79	ARG	1	0.894	0.946	2.839	1.290	1.747	0.443	-0.361	-0.539	-0.002
58	A	80	ASP	-1	-0.879	-0.950	7.427	-0.178	-0.178	0.000	0.000	0.000	0.000
59	A	81	GLY	0	-0.054	-0.001	7.056	-0.079	-0.079	0.000	0.000	0.000	0.000
60	A	82	ASP	-1	-0.874	-0.944	5.414	-0.246	-0.246	0.000	0.000	0.000	0.000
61	A	83	THR	0	-0.051	-0.014	6.365	0.120	0.120	0.000	0.000	0.000	0.000
62	A	84	LEU	0	-0.011	-0.009	5.590	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	85	LEU	0	0.050	0.014	9.170	0.125	0.125	0.000	0.000	0.000	0.000
64	A	86	VAL	0	0.024	0.016	12.461	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	87	GLN	0	-0.030	-0.011	14.531	0.041	0.041	0.000	0.000	0.000	0.000
66	A	88	VAL	0	0.006	-0.001	17.726	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	89	LYS	1	0.906	0.996	20.468	0.135	0.135	0.000	0.000	0.000	0.000
68	A	90	GLU	-1	-0.698	-0.850	24.024	-0.130	-0.130	0.000	0.000	0.000	0.000
69	A	91	ARG	1	0.894	0.977	26.023	0.131	0.131	0.000	0.000	0.000	0.000
70	A	92	PRO	0	-0.032	-0.006	28.621	0.003	0.003	0.000	0.000	0.000	0.000
71	A	93	THR	0	-0.042	-0.031	31.933	0.001	0.001	0.000	0.000	0.000	0.000
72	A	94	ILE	0	-0.016	0.001	34.745	0.003	0.003	0.000	0.000	0.000	0.000
73	A	95	ALA	0	-0.065	-0.018	38.159	0.002	0.002	0.000	0.000	0.000	0.000
74	A	96	SER	0	0.005	-0.013	40.715	0.002	0.002	0.000	0.000	0.000	0.000
75	A	97	ILE	0	0.012	0.014	42.384	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	98	THR	0	-0.067	-0.029	45.056	0.003	0.003	0.000	0.000	0.000	0.000
77	A	99	PHE	0	0.003	-0.008	47.026	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	100	SER	0	0.041	0.026	50.379	0.002	0.002	0.000	0.000	0.000	0.000
79	A	101	GLY	0	0.045	0.015	52.285	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	102	ASN	0	0.046	0.042	53.392	0.001	0.001	0.000	0.000	0.000	0.000
81	A	103	LYS	1	0.835	0.914	55.231	0.033	0.033	0.000	0.000	0.000	0.000
82	A	104	SER	0	-0.011	-0.037	58.130	0.001	0.001	0.000	0.000	0.000	0.000
83	A	105	VAL	0	-0.021	-0.004	54.860	0.001	0.001	0.000	0.000	0.000	0.000
84	A	106	LYS	1	0.881	0.932	56.077	0.031	0.031	0.000	0.000	0.000	0.000
85	A	107	ASP	-1	-0.831	-0.923	52.845	-0.037	-0.037	0.000	0.000	0.000	0.000
86	A	108	ASP	-1	-0.825	-0.912	52.027	-0.035	-0.035	0.000	0.000	0.000	0.000
87	A	109	MET	0	-0.031	-0.009	52.284	0.000	0.000	0.000	0.000	0.000	0.000
88	A	110	LEU	0	0.016	0.022	49.826	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	111	LYS	1	0.930	0.964	47.917	0.039	0.039	0.000	0.000	0.000	0.000
90	A	112	GLN	0	0.002	-0.004	47.442	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	113	ASN	0	-0.007	0.013	47.196	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	114	LEU	0	0.028	0.008	43.156	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	115	GLU	-1	-0.902	-0.965	43.201	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	116	ALA	0	-0.049	-0.012	43.210	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	117	SER	0	-0.058	-0.034	41.766	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	118	GLY	0	0.012	0.016	39.205	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	119	VAL	0	-0.084	-0.032	38.828	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	120	ARG	1	0.959	0.988	39.839	0.058	0.058	0.000	0.000	0.000	0.000
99	A	121	VAL	0	-0.079	-0.063	40.661	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	122	GLY	0	0.025	0.011	39.317	0.000	0.000	0.000	0.000	0.000	0.000
101	A	123	GLU	-1	-0.869	-0.941	35.314	-0.071	-0.071	0.000	0.000	0.000	0.000
102	A	124	SER	0	-0.058	-0.019	31.265	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	125	LEU	0	0.014	-0.022	32.103	0.004	0.004	0.000	0.000	0.000	0.000
104	A	126	ASP	-1	-0.804	-0.899	30.397	-0.105	-0.105	0.000	0.000	0.000	0.000
105	A	127	ARG	1	0.915	0.940	31.224	0.095	0.095	0.000	0.000	0.000	0.000
106	A	128	THR	0	0.026	0.028	29.637	0.002	0.002	0.000	0.000	0.000	0.000
107	A	129	THR	0	-0.039	-0.008	32.270	0.006	0.006	0.000	0.000	0.000	0.000
108	A	130	ILE	0	-0.045	-0.019	35.363	0.005	0.005	0.000	0.000	0.000	0.000
109	A	131	ALA	0	0.013	0.004	37.610	0.003	0.003	0.000	0.000	0.000	0.000
110	A	132	ASP	-1	-0.906	-0.955	37.102	-0.070	-0.070	0.000	0.000	0.000	0.000
111	A	133	ILE	0	0.015	-0.005	38.397	0.004	0.004	0.000	0.000	0.000	0.000
112	A	134	GLU	-1	-0.823	-0.915	41.379	-0.054	-0.054	0.000	0.000	0.000	0.000
113	A	135	LYS	1	0.962	0.982	41.702	0.059	0.059	0.000	0.000	0.000	0.000
114	A	136	GLY	0	0.125	0.075	44.329	0.001	0.001	0.000	0.000	0.000	0.000
115	A	137	LEU	0	-0.080	-0.058	45.210	0.003	0.003	0.000	0.000	0.000	0.000
116	A	138	GLU	-1	-0.972	-0.988	47.222	-0.045	-0.045	0.000	0.000	0.000	0.000
117	A	139	ASP	-1	-0.860	-0.924	46.934	-0.044	-0.044	0.000	0.000	0.000	0.000
118	A	140	PHE	0	-0.086	-0.051	49.428	0.002	0.002	0.000	0.000	0.000	0.000
119	A	141	TYR	0	-0.025	-0.049	51.130	0.002	0.002	0.000	0.000	0.000	0.000
120	A	142	TYR	0	0.077	0.026	52.798	0.002	0.002	0.000	0.000	0.000	0.000
121	A	143	SER	0	-0.094	-0.038	52.248	0.001	0.001	0.000	0.000	0.000	0.000
122	A	144	VAL	0	-0.067	0.005	54.844	0.001	0.001	0.000	0.000	0.000	0.000
123	A	145	GLY	0	0.018	-0.011	57.659	0.001	0.001	0.000	0.000	0.000	0.000
124	A	146	LYS	1	0.776	0.927	56.427	0.032	0.032	0.000	0.000	0.000	0.000
125	A	147	TYR	0	0.013	-0.026	56.310	0.000	0.000	0.000	0.000	0.000	0.000
126	A	148	SER	0	-0.033	0.013	54.757	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	149	ALA	0	0.043	-0.006	53.452	0.001	0.001	0.000	0.000	0.000	0.000
128	A	150	SER	0	0.021	0.025	49.542	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	151	VAL	0	-0.081	-0.041	46.628	0.001	0.001	0.000	0.000	0.000	0.000
130	A	152	LYS	1	0.916	0.978	45.108	0.048	0.048	0.000	0.000	0.000	0.000
131	A	153	ALA	0	0.029	0.013	41.354	0.001	0.001	0.000	0.000	0.000	0.000
132	A	154	VAL	0	-0.078	-0.052	41.556	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	155	VAL	0	0.069	0.054	36.864	0.001	0.001	0.000	0.000	0.000	0.000
134	A	156	THR	0	-0.028	-0.053	38.920	0.005	0.005	0.000	0.000	0.000	0.000
135	A	157	PRO	0	-0.003	0.010	35.489	0.000	0.000	0.000	0.000	0.000	0.000
136	A	158	LEU	0	0.048	0.021	36.946	0.004	0.004	0.000	0.000	0.000	0.000
137	A	159	PRO	0	-0.044	-0.001	36.358	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	160	ARG	1	0.966	0.987	34.860	0.060	0.060	0.000	0.000	0.000	0.000
139	A	161	ASN	0	0.046	0.008	29.758	0.000	0.000	0.000	0.000	0.000	0.000
140	A	162	ARG	1	0.955	0.983	33.029	0.059	0.059	0.000	0.000	0.000	0.000
141	A	163	VAL	0	0.002	0.000	34.993	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	164	ASP	-1	-0.875	-0.942	37.675	-0.051	-0.051	0.000	0.000	0.000	0.000
143	A	165	LEU	0	0.027	0.017	40.437	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	166	LYS	1	0.868	0.955	42.445	0.055	0.055	0.000	0.000	0.000	0.000
145	A	167	LEU	0	0.033	0.026	43.492	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	168	VAL	0	-0.043	-0.041	46.658	0.002	0.002	0.000	0.000	0.000	0.000
147	A	169	PHE	0	0.034	0.012	49.099	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	170	GLN	0	-0.027	-0.009	52.055	0.001	0.001	0.000	0.000	0.000	0.000
149	A	171	GLU	-1	-0.861	-0.916	54.239	-0.033	-0.033	0.000	0.000	0.000	0.000
150	A	172	GLY	0	0.070	0.025	56.156	0.000	0.000	0.000	0.000	0.000	0.000
151	A	173	VAL	0	-0.043	-0.013	58.084	0.001	0.001	0.000	0.000	0.000	0.000
152	A	174	SER	0	0.017	0.010	61.069	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	175	ALA	0	-0.007	0.014	61.966	0.001	0.001	0.000	0.000	0.000	0.000
154	A	176	GLU	-1	-0.784	-0.909	63.796	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	177	ILE	0	-0.097	-0.057	67.232	0.000	0.000	0.000	0.000	0.000	0.000
156	A	178	GLN	0	0.096	0.062	67.616	0.000	0.000	0.000	0.000	0.000	0.000
157	A	179	GLN	0	-0.028	-0.021	70.502	0.001	0.001	0.000	0.000	0.000	0.000
158	A	180	ILE	0	-0.005	0.029	71.473	0.000	0.000	0.000	0.000	0.000	0.000
159	A	181	ASN	0	-0.026	-0.001	71.917	0.000	0.000	0.000	0.000	0.000	0.000
160	A	182	ILE	0	0.026	-0.014	74.232	0.000	0.000	0.000	0.000	0.000	0.000
161	A	183	VAL	0	-0.025	0.002	73.001	0.000	0.000	0.000	0.000	0.000	0.000
162	A	184	GLY	0	0.059	0.003	75.284	0.000	0.000	0.000	0.000	0.000	0.000
163	A	185	ASN	0	-0.056	-0.033	77.601	0.000	0.000	0.000	0.000	0.000	0.000
164	A	186	HIS	1	0.857	0.920	80.117	0.014	0.014	0.000	0.000	0.000	0.000
165	A	187	ALA	0	0.014	0.021	84.180	0.000	0.000	0.000	0.000	0.000	0.000
166	A	188	PHE	0	-0.021	-0.016	85.212	0.000	0.000	0.000	0.000	0.000	0.000
167	A	189	THR	0	0.037	0.014	84.389	0.000	0.000	0.000	0.000	0.000	0.000
168	A	190	THR	0	-0.011	-0.018	79.669	0.000	0.000	0.000	0.000	0.000	0.000
169	A	191	ASP	-1	-1.002	-1.018	80.779	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	192	GLU	-1	-0.823	-0.888	83.281	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	193	LEU	0	-0.073	-0.033	81.367	0.000	0.000	0.000	0.000	0.000	0.000
172	A	194	ILE	0	0.011	0.000	78.272	0.000	0.000	0.000	0.000	0.000	0.000
173	A	195	SER	0	-0.016	0.009	81.210	0.000	0.000	0.000	0.000	0.000	0.000
174	A	196	HIS	0	-0.026	-0.016	84.017	0.000	0.000	0.000	0.000	0.000	0.000
175	A	197	PHE	0	-0.046	-0.007	77.371	0.000	0.000	0.000	0.000	0.000	0.000
176	A	198	GLN	0	-0.116	-0.059	79.318	0.000	0.000	0.000	0.000	0.000	0.000
177	A	199	LEU	0	0.009	-0.012	72.264	0.000	0.000	0.000	0.000	0.000	0.000
178	A	200	ARG	1	0.914	0.962	75.273	0.017	0.017	0.000	0.000	0.000	0.000
179	A	201	ASP	-1	-0.908	-0.931	71.760	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	202	GLU	-1	-0.906	-0.970	71.627	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	203	VAL	0	-0.075	-0.057	70.049	0.000	0.000	0.000	0.000	0.000	0.000
182	A	204	PRO	0	-0.024	-0.004	73.311	0.000	0.000	0.000	0.000	0.000	0.000
183	A	205	TRP	0	0.029	0.017	74.785	0.000	0.000	0.000	0.000	0.000	0.000
184	A	206	TRP	0	-0.002	-0.021	68.670	0.000	0.000	0.000	0.000	0.000	0.000
185	A	207	ASN	0	0.022	0.043	72.811	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	208	VAL	0	0.012	-0.016	68.837	0.000	0.000	0.000	0.000	0.000	0.000
187	A	209	VAL	0	-0.026	0.062	66.427	0.000	0.000	0.000	0.000	0.000	0.000
188	A	210	GLY	0	0.001	0.004	65.287	0.000	0.000	0.000	0.000	0.000	0.000
189	A	211	ASP	-1	-0.807	-0.920	61.039	-0.029	-0.029	0.000	0.000	0.000	0.000
190	A	212	ARG	1	0.865	0.877	63.557	0.024	0.024	0.000	0.000	0.000	0.000
191	A	213	LYS	1	0.875	0.941	62.671	0.027	0.027	0.000	0.000	0.000	0.000
192	A	214	TYR	0	0.042	0.024	68.027	0.001	0.001	0.000	0.000	0.000	0.000
193	A	215	GLN	0	0.089	0.033	68.832	0.000	0.000	0.000	0.000	0.000	0.000
194	A	216	LYS	1	0.907	0.981	63.558	0.026	0.026	0.000	0.000	0.000	0.000
195	A	217	GLN	0	0.017	-0.004	69.526	0.001	0.001	0.000	0.000	0.000	0.000
196	A	218	LYS	1	0.913	0.950	72.668	0.018	0.018	0.000	0.000	0.000	0.000
197	A	219	LEU	0	0.028	0.022	70.030	0.000	0.000	0.000	0.000	0.000	0.000
198	A	220	ALA	0	-0.040	-0.019	72.157	0.000	0.000	0.000	0.000	0.000	0.000
199	A	221	GLY	0	0.027	0.010	73.721	0.000	0.000	0.000	0.000	0.000	0.000
200	A	222	ASP	-1	-0.751	-0.873	76.031	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	223	LEU	0	-0.025	-0.030	71.976	0.000	0.000	0.000	0.000	0.000	0.000
202	A	224	GLU	-1	-0.884	-0.929	76.272	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	225	THR	0	-0.040	-0.039	78.654	0.001	0.001	0.000	0.000	0.000	0.000
204	A	226	LEU	0	-0.008	-0.002	77.284	0.000	0.000	0.000	0.000	0.000	0.000
205	A	227	ARG	1	0.893	0.926	75.311	0.017	0.017	0.000	0.000	0.000	0.000
206	A	228	SER	0	-0.018	-0.024	80.952	0.000	0.000	0.000	0.000	0.000	0.000
207	A	229	TYR	0	0.024	0.024	83.809	0.001	0.001	0.000	0.000	0.000	0.000
208	A	230	TYR	0	0.012	-0.043	82.292	0.000	0.000	0.000	0.000	0.000	0.000
209	A	231	LEU	0	0.007	0.010	82.245	0.000	0.000	0.000	0.000	0.000	0.000
210	A	232	ASP	-1	-0.858	-0.901	86.063	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	233	ARG	1	0.845	0.937	88.337	0.013	0.013	0.000	0.000	0.000	0.000
212	A	234	GLY	0	0.035	0.028	89.338	0.000	0.000	0.000	0.000	0.000	0.000
213	A	235	TYR	0	-0.044	-0.022	85.023	0.000	0.000	0.000	0.000	0.000	0.000
214	A	236	ALA	0	0.013	0.009	84.825	0.000	0.000	0.000	0.000	0.000	0.000
215	A	237	ARG	1	0.852	0.908	81.180	0.013	0.013	0.000	0.000	0.000	0.000
216	A	238	PHE	0	0.011	0.022	78.780	0.000	0.000	0.000	0.000	0.000	0.000
217	A	239	ASN	0	0.007	0.015	75.176	0.000	0.000	0.000	0.000	0.000	0.000
218	A	240	ILE	0	-0.044	-0.024	72.792	0.000	0.000	0.000	0.000	0.000	0.000
219	A	241	ASP	-1	-0.848	-0.925	71.486	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	242	SER	0	-0.016	-0.005	67.600	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	243	THR	0	-0.039	-0.022	68.011	0.001	0.001	0.000	0.000	0.000	0.000
222	A	244	GLN	0	0.033	0.011	64.468	0.000	0.000	0.000	0.000	0.000	0.000
223	A	245	VAL	0	0.010	0.023	63.178	0.000	0.000	0.000	0.000	0.000	0.000
224	A	246	SER	0	-0.021	0.004	62.093	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	247	LEU	0	-0.027	-0.041	58.368	0.000	0.000	0.000	0.000	0.000	0.000
226	A	248	THR	0	-0.025	0.001	61.235	0.000	0.000	0.000	0.000	0.000	0.000
227	A	249	PRO	0	0.037	0.016	59.062	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	250	ASP	-1	-0.862	-0.947	58.013	-0.028	-0.028	0.000	0.000	0.000	0.000
229	A	251	LYS	1	0.886	0.931	54.706	0.034	0.034	0.000	0.000	0.000	0.000
230	A	252	LYS	1	0.903	0.970	59.504	0.024	0.024	0.000	0.000	0.000	0.000
231	A	253	GLY	0	-0.008	0.000	63.059	0.000	0.000	0.000	0.000	0.000	0.000
232	A	254	ILE	0	-0.021	-0.017	63.514	0.000	0.000	0.000	0.000	0.000	0.000
233	A	255	TYR	0	-0.013	-0.016	65.423	0.001	0.001	0.000	0.000	0.000	0.000
234	A	256	VAL	0	0.027	0.014	67.300	0.000	0.000	0.000	0.000	0.000	0.000
235	A	257	THR	0	0.010	0.007	68.964	0.001	0.001	0.000	0.000	0.000	0.000
236	A	258	VAL	0	-0.020	-0.001	70.046	0.000	0.000	0.000	0.000	0.000	0.000
237	A	259	ASN	0	-0.044	-0.030	69.623	0.000	0.000	0.000	0.000	0.000	0.000
238	A	260	ILE	0	-0.020	0.037	72.875	0.000	0.000	0.000	0.000	0.000	0.000
239	A	261	THR	0	0.014	-0.015	75.338	0.000	0.000	0.000	0.000	0.000	0.000
240	A	262	GLU	-1	-0.813	-0.873	77.840	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	263	GLY	0	-0.001	0.004	81.499	0.000	0.000	0.000	0.000	0.000	0.000
242	A	264	ASP	-1	-0.828	-0.905	83.625	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	265	GLN	0	-0.113	-0.077	87.112	0.000	0.000	0.000	0.000	0.000	0.000
244	A	266	TYR	0	-0.027	-0.037	86.176	0.000	0.000	0.000	0.000	0.000	0.000
245	A	267	LYS	1	0.882	0.954	91.343	0.010	0.010	0.000	0.000	0.000	0.000
246	A	268	LEU	0	-0.007	0.006	93.342	0.000	0.000	0.000	0.000	0.000	0.000
247	A	269	SER	0	-0.026	-0.018	94.860	0.000	0.000	0.000	0.000	0.000	0.000
248	A	270	GLY	0	-0.015	0.000	96.686	0.000	0.000	0.000	0.000	0.000	0.000
249	A	271	VAL	0	-0.025	-0.017	93.672	0.000	0.000	0.000	0.000	0.000	0.000
250	A	272	GLU	-1	-0.902	-0.959	93.679	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	273	VAL	0	-0.003	0.002	93.380	0.000	0.000	0.000	0.000	0.000	0.000
252	A	274	SER	0	-0.010	0.005	91.419	0.000	0.000	0.000	0.000	0.000	0.000
253	A	275	GLY	0	0.025	0.010	91.115	0.000	0.000	0.000	0.000	0.000	0.000
254	A	276	ASN	0	0.014	0.020	91.404	0.001	0.001	0.000	0.000	0.000	0.000
255	A	277	LEU	0	0.051	0.009	93.256	0.000	0.000	0.000	0.000	0.000	0.000
256	A	278	ALA	0	-0.005	-0.011	95.549	0.000	0.000	0.000	0.000	0.000	0.000
257	A	279	GLY	0	-0.029	-0.005	97.132	0.000	0.000	0.000	0.000	0.000	0.000
258	A	280	HIS	1	0.836	0.908	99.045	0.009	0.009	0.000	0.000	0.000	0.000
259	A	281	SER	0	0.056	0.017	99.378	0.000	0.000	0.000	0.000	0.000	0.000
260	A	282	ALA	0	0.009	0.012	100.305	0.000	0.000	0.000	0.000	0.000	0.000
261	A	283	GLU	-1	-0.771	-0.873	101.883	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	284	ILE	0	0.026	0.007	95.553	0.000	0.000	0.000	0.000	0.000	0.000
263	A	285	GLU	-1	-0.855	-0.902	98.713	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	286	GLN	0	0.033	0.011	99.979	0.000	0.000	0.000	0.000	0.000	0.000
265	A	287	LEU	0	-0.152	-0.057	96.923	0.000	0.000	0.000	0.000	0.000	0.000
266	A	288	THR	0	-0.016	-0.020	96.135	0.000	0.000	0.000	0.000	0.000	0.000
267	A	289	LYS	1	0.843	0.911	98.873	0.009	0.009	0.000	0.000	0.000	0.000
268	A	290	ILE	0	-0.059	-0.031	97.225	0.000	0.000	0.000	0.000	0.000	0.000
269	A	291	GLU	-1	-0.859	-0.899	100.725	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	292	PRO	0	0.006	-0.026	100.544	0.000	0.000	0.000	0.000	0.000	0.000
271	A	293	GLY	0	-0.061	-0.015	99.951	0.000	0.000	0.000	0.000	0.000	0.000
272	A	294	GLU	-1	-0.754	-0.857	97.204	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	295	LEU	0	0.002	-0.012	92.689	0.000	0.000	0.000	0.000	0.000	0.000
274	A	296	TYR	0	-0.028	-0.008	86.886	0.000	0.000	0.000	0.000	0.000	0.000
275	A	297	ASN	0	0.063	0.025	90.428	0.000	0.000	0.000	0.000	0.000	0.000
276	A	298	GLY	0	0.060	0.027	87.060	0.000	0.000	0.000	0.000	0.000	0.000
277	A	299	THR	0	0.023	-0.008	87.945	0.000	0.000	0.000	0.000	0.000	0.000
278	A	300	LYS	1	0.786	0.882	89.362	0.011	0.011	0.000	0.000	0.000	0.000
279	A	301	VAL	0	-0.024	-0.019	88.798	0.000	0.000	0.000	0.000	0.000	0.000
280	A	302	THR	0	0.039	0.029	86.147	0.000	0.000	0.000	0.000	0.000	0.000
281	A	303	LYS	1	0.792	0.884	88.976	0.011	0.011	0.000	0.000	0.000	0.000
282	A	304	MET	0	-0.015	-0.006	92.176	0.000	0.000	0.000	0.000	0.000	0.000
283	A	305	GLU	-1	-0.854	-0.916	86.964	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	306	ASP	-1	-0.888	-0.949	89.041	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	307	ASP	-1	-0.829	-0.893	91.537	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	308	ILE	0	0.006	0.001	92.731	0.000	0.000	0.000	0.000	0.000	0.000
287	A	309	LYS	1	0.917	0.963	86.150	0.013	0.013	0.000	0.000	0.000	0.000
288	A	310	LYS	1	0.949	0.977	92.246	0.012	0.012	0.000	0.000	0.000	0.000
289	A	311	LEU	0	-0.015	0.021	94.892	0.000	0.000	0.000	0.000	0.000	0.000
290	A	312	LEU	0	-0.002	-0.021	92.626	0.000	0.000	0.000	0.000	0.000	0.000
291	A	313	GLY	0	0.034	0.018	93.706	0.000	0.000	0.000	0.000	0.000	0.000
292	A	314	ARG	1	0.947	0.955	94.406	0.009	0.009	0.000	0.000	0.000	0.000
293	A	315	TYR	0	-0.169	-0.084	97.976	0.000	0.000	0.000	0.000	0.000	0.000
294	A	316	GLY	0	-0.024	-0.014	95.816	0.000	0.000	0.000	0.000	0.000	0.000
295	A	317	TYR	0	-0.024	-0.033	92.321	0.000	0.000	0.000	0.000	0.000	0.000
296	A	318	ALA	0	0.018	0.011	89.372	0.000	0.000	0.000	0.000	0.000	0.000
297	A	319	TYR	0	-0.029	-0.015	84.148	0.000	0.000	0.000	0.000	0.000	0.000
298	A	320	PRO	0	-0.011	0.025	87.203	0.000	0.000	0.000	0.000	0.000	0.000
299	A	321	ARG	1	0.905	0.930	82.011	0.013	0.013	0.000	0.000	0.000	0.000
300	A	322	VAL	0	-0.002	-0.014	86.052	0.000	0.000	0.000	0.000	0.000	0.000
301	A	323	GLN	0	0.005	0.022	82.039	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	324	SER	0	-0.018	-0.036	85.473	0.000	0.000	0.000	0.000	0.000	0.000
303	A	325	MET	0	-0.036	-0.011	83.658	0.000	0.000	0.000	0.000	0.000	0.000
304	A	326	PRO	0	-0.013	-0.006	84.239	0.000	0.000	0.000	0.000	0.000	0.000
305	A	327	GLU	-1	-0.895	-0.934	85.470	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	328	ILE	0	-0.031	-0.042	83.227	0.000	0.000	0.000	0.000	0.000	0.000
307	A	329	ASN	0	-0.010	0.014	86.885	0.000	0.000	0.000	0.000	0.000	0.000
308	A	330	ASP	-1	-0.781	-0.899	84.759	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	331	ALA	0	-0.046	-0.005	88.413	0.000	0.000	0.000	0.000	0.000	0.000
310	A	332	ASP	-1	-0.886	-0.959	91.024	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	333	LYS	1	0.879	0.950	87.130	0.012	0.012	0.000	0.000	0.000	0.000
312	A	334	THR	0	-0.018	-0.014	91.613	0.000	0.000	0.000	0.000	0.000	0.000
313	A	335	VAL	0	-0.003	-0.004	88.260	0.000	0.000	0.000	0.000	0.000	0.000
314	A	336	LYS	1	0.922	0.987	90.923	0.010	0.010	0.000	0.000	0.000	0.000
315	A	337	LEU	0	0.011	-0.005	88.891	0.000	0.000	0.000	0.000	0.000	0.000
316	A	338	ARG	1	0.932	0.947	87.509	0.011	0.011	0.000	0.000	0.000	0.000
317	A	339	VAL	0	0.011	0.009	88.455	0.000	0.000	0.000	0.000	0.000	0.000
318	A	340	ASN	0	-0.033	-0.008	87.397	0.000	0.000	0.000	0.000	0.000	0.000
319	A	341	VAL	0	0.001	-0.012	88.596	0.000	0.000	0.000	0.000	0.000	0.000
320	A	342	ASP	-1	-0.926	-0.971	87.240	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	343	ALA	0	-0.019	-0.008	88.981	0.000	0.000	0.000	0.000	0.000	0.000
322	A	344	GLY	0	0.024	0.017	88.778	0.000	0.000	0.000	0.000	0.000	0.000
323	A	345	ASN	0	-0.016	-0.014	86.307	0.000	0.000	0.000	0.000	0.000	0.000
324	A	346	ARG	1	0.943	1.001	90.384	0.009	0.009	0.000	0.000	0.000	0.000
325	A	347	PHE	0	0.001	-0.016	87.203	0.000	0.000	0.000	0.000	0.000	0.000
326	A	348	TYR	0	-0.029	-0.022	92.889	0.000	0.000	0.000	0.000	0.000	0.000
327	A	349	VAL	0	0.016	0.023	94.096	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)