FMO DATABASE

FMODB ID: 89VLY

Calculation Name: 2Y7L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Y7L

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1D8

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	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	308
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4215886.076788
FMO2-HF: Nuclear repulsion	4097152.524412
FMO2-HF: Total energy	-118733.552376
FMO2-MP2: Total energy	-119078.188636

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:0:ARG)

Summations of interaction energy for fragment #1(A:0:ARG)

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.
-249.938	-244.996	7.379	-6.093	-6.226	-0.056

Interaction energy analysis for fragmet #1(A:0:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.931 / q_NPA : 0.963

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	2	THR	0	-0.017	-0.007	3.875	-3.183	-0.898	-0.022	-1.275	-0.988	0.004
4	A	3	ILE	0	-0.049	-0.020	6.647	1.338	1.338	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.010	-0.021	9.108	0.191	0.191	0.000	0.000	0.000	0.000
6	A	5	GLY	0	-0.037	-0.004	12.835	0.220	0.220	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.035	-0.005	11.162	0.406	0.406	0.000	0.000	0.000	0.000
8	A	7	PHE	0	0.013	-0.012	14.510	0.633	0.633	0.000	0.000	0.000	0.000
9	A	8	ASN	0	-0.077	-0.057	17.890	0.508	0.508	0.000	0.000	0.000	0.000
10	A	9	SER	0	-0.042	-0.046	20.434	0.342	0.342	0.000	0.000	0.000	0.000
11	A	10	PHE	0	-0.015	-0.027	23.535	-0.297	-0.297	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.812	-0.874	25.899	-10.785	-10.785	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.058	-0.032	28.619	0.478	0.478	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.023	0.005	29.333	-0.352	-0.352	0.000	0.000	0.000	0.000
15	A	14	THR	0	-0.004	0.007	31.545	0.403	0.403	0.000	0.000	0.000	0.000
16	A	15	TRP	0	-0.038	-0.023	33.621	0.058	0.058	0.000	0.000	0.000	0.000
17	A	16	THR	0	-0.015	-0.020	35.021	0.120	0.120	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.782	0.893	36.632	7.059	7.059	0.000	0.000	0.000	0.000
19	A	18	SER	0	0.009	-0.012	34.746	0.124	0.124	0.000	0.000	0.000	0.000
20	A	19	VAL	0	-0.014	-0.001	37.791	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.857	-0.916	40.162	-6.850	-6.850	0.000	0.000	0.000	0.000
22	A	21	TYR	0	-0.019	-0.024	43.701	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	22	VAL	0	-0.003	0.011	40.738	0.112	0.112	0.000	0.000	0.000	0.000
24	A	23	TYR	0	0.065	0.036	42.237	0.015	0.015	0.000	0.000	0.000	0.000
25	A	24	LYS	1	0.830	0.910	39.858	7.313	7.313	0.000	0.000	0.000	0.000
26	A	25	GLY	0	0.087	0.036	39.355	0.159	0.159	0.000	0.000	0.000	0.000
27	A	26	PRO	0	0.025	0.028	35.002	-0.144	-0.144	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.752	-0.864	34.314	-8.950	-8.950	0.000	0.000	0.000	0.000
29	A	28	THR	0	-0.066	-0.039	35.395	-0.147	-0.147	0.000	0.000	0.000	0.000
30	A	29	PRO	0	0.023	0.020	34.249	-0.085	-0.085	0.000	0.000	0.000	0.000
31	A	30	THR	0	0.040	0.029	31.098	0.348	0.348	0.000	0.000	0.000	0.000
32	A	31	TRP	0	-0.017	-0.015	31.443	0.213	0.213	0.000	0.000	0.000	0.000
33	A	32	ASN	0	0.012	-0.006	29.358	-0.606	-0.606	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.003	0.011	26.125	0.259	0.259	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.038	-0.009	25.929	-0.211	-0.211	0.000	0.000	0.000	0.000
36	A	35	LEU	0	-0.007	-0.005	21.293	0.177	0.177	0.000	0.000	0.000	0.000
37	A	36	GLY	0	0.108	0.065	22.322	-0.218	-0.218	0.000	0.000	0.000	0.000
38	A	37	TRP	0	-0.034	-0.013	15.303	-1.135	-1.135	0.000	0.000	0.000	0.000
39	A	38	SER	0	-0.041	-0.038	16.531	0.834	0.834	0.000	0.000	0.000	0.000
40	A	39	LEU	0	0.019	0.030	10.270	-0.974	-0.974	0.000	0.000	0.000	0.000
41	A	40	ASN	0	0.032	0.009	12.177	1.083	1.083	0.000	0.000	0.000	0.000
42	A	41	SER	0	0.038	0.015	10.550	-1.032	-1.032	0.000	0.000	0.000	0.000
43	A	42	THR	0	-0.083	-0.059	10.475	-1.018	-1.018	0.000	0.000	0.000	0.000
44	A	43	THR	0	-0.121	-0.074	10.239	0.761	0.761	0.000	0.000	0.000	0.000
45	A	44	ALA	0	-0.006	0.005	6.849	-1.393	-1.393	0.000	0.000	0.000	0.000
46	A	45	ASP	-1	-0.862	-0.919	3.988	-32.551	-32.414	-0.001	-0.013	-0.123	0.000
47	A	46	PRO	0	-0.026	-0.031	4.943	-1.994	-1.967	-0.001	-0.005	-0.020	0.000
48	A	47	GLY	0	-0.015	0.000	3.795	-4.910	-4.551	0.006	-0.112	-0.252	0.000
49	A	48	ASP	-1	-0.771	-0.855	2.004	-72.062	-70.005	7.370	-4.829	-4.598	-0.060
50	A	49	THR	0	-0.006	-0.001	3.429	6.439	6.516	0.027	0.141	-0.245	0.000
51	A	50	PHE	0	0.046	0.016	6.182	0.521	0.521	0.000	0.000	0.000	0.000
52	A	51	THR	0	-0.047	-0.041	9.844	-0.153	-0.153	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.019	0.043	13.184	0.595	0.595	0.000	0.000	0.000	0.000
54	A	53	ILE	0	-0.018	-0.025	16.801	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	54	LEU	0	0.005	0.002	19.580	0.378	0.378	0.000	0.000	0.000	0.000
56	A	55	PRO	0	0.012	-0.014	23.071	0.224	0.224	0.000	0.000	0.000	0.000
57	A	56	CYS	0	-0.021	0.013	25.904	0.077	0.077	0.000	0.000	0.000	0.000
58	A	57	VAL	0	-0.018	0.006	25.591	0.360	0.360	0.000	0.000	0.000	0.000
59	A	58	PHE	0	0.017	0.029	26.701	-0.385	-0.385	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.860	0.920	26.295	9.246	9.246	0.000	0.000	0.000	0.000
61	A	60	PHE	0	0.071	0.025	21.002	0.253	0.253	0.000	0.000	0.000	0.000
62	A	61	ILE	0	-0.122	-0.054	26.251	0.241	0.241	0.000	0.000	0.000	0.000
63	A	62	THR	0	0.040	-0.006	24.340	0.263	0.263	0.000	0.000	0.000	0.000
64	A	63	THR	0	-0.014	-0.005	27.196	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	64	GLN	0	-0.015	0.008	22.521	-0.233	-0.233	0.000	0.000	0.000	0.000
66	A	65	THR	0	0.017	0.003	19.472	0.219	0.219	0.000	0.000	0.000	0.000
67	A	66	SER	0	-0.020	-0.011	16.706	-0.183	-0.183	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.011	0.003	17.727	0.791	0.791	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.731	-0.807	16.188	-18.817	-18.817	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.034	0.005	14.365	0.967	0.967	0.000	0.000	0.000	0.000
71	A	70	THR	0	-0.045	-0.039	16.644	-0.616	-0.616	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.048	0.022	19.420	0.362	0.362	0.000	0.000	0.000	0.000
73	A	72	ASP	-1	-0.909	-0.959	21.593	-11.717	-11.717	0.000	0.000	0.000	0.000
74	A	73	GLY	0	-0.048	-0.020	23.320	0.081	0.081	0.000	0.000	0.000	0.000
75	A	74	VAL	0	-0.069	-0.020	17.384	-0.382	-0.382	0.000	0.000	0.000	0.000
76	A	75	SER	0	-0.001	-0.041	15.698	-0.120	-0.120	0.000	0.000	0.000	0.000
77	A	76	TYR	0	-0.006	-0.024	13.507	-0.757	-0.757	0.000	0.000	0.000	0.000
78	A	77	ALA	0	-0.009	-0.010	11.322	-1.854	-1.854	0.000	0.000	0.000	0.000
79	A	78	THR	0	-0.005	0.005	11.486	1.293	1.293	0.000	0.000	0.000	0.000
80	A	79	CYS	0	-0.074	-0.020	10.982	-0.361	-0.361	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.810	-0.904	13.404	-19.637	-19.637	0.000	0.000	0.000	0.000
82	A	81	PHE	0	-0.033	-0.025	16.288	0.079	0.079	0.000	0.000	0.000	0.000
83	A	82	ASN	0	-0.079	-0.030	15.803	0.304	0.304	0.000	0.000	0.000	0.000
84	A	83	ALA	0	0.006	-0.008	19.850	0.270	0.270	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.052	0.039	23.611	-0.236	-0.236	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.799	-0.897	25.232	-10.990	-10.990	0.000	0.000	0.000	0.000
87	A	86	GLH	0	-0.066	-0.053	28.755	0.291	0.291	0.000	0.000	0.000	0.000
88	A	87	PHE	0	-0.071	-0.027	25.656	0.210	0.210	0.000	0.000	0.000	0.000
89	A	88	THR	0	-0.032	-0.024	23.130	-0.138	-0.138	0.000	0.000	0.000	0.000
90	A	89	THR	0	-0.007	0.012	26.345	-0.057	-0.057	0.000	0.000	0.000	0.000
91	A	90	PHE	0	-0.068	-0.045	20.583	0.103	0.103	0.000	0.000	0.000	0.000
92	A	91	SER	0	0.039	0.040	22.672	-0.123	-0.123	0.000	0.000	0.000	0.000
93	A	92	SER	0	-0.045	-0.046	17.406	0.022	0.022	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.005	0.008	15.954	0.380	0.380	0.000	0.000	0.000	0.000
95	A	94	SER	0	-0.012	-0.010	11.925	-0.096	-0.096	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.005	-0.005	5.826	-3.405	-3.405	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.002	0.007	6.416	2.924	2.924	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.015	-0.023	7.462	-4.594	-4.594	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.034	-0.026	9.026	-0.797	-0.797	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.021	0.018	11.175	1.370	1.370	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.039	-0.025	14.468	-0.482	-0.482	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.012	-0.007	16.936	0.690	0.690	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.011	0.006	15.508	-0.616	-0.616	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.025	0.010	11.265	1.335	1.335	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.021	0.016	15.188	-0.879	-0.879	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.938	0.955	15.253	12.575	12.575	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.002	0.012	15.198	0.593	0.593	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.020	-0.010	17.351	-0.537	-0.537	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.058	0.030	19.856	0.466	0.466	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.076	-0.040	21.867	-0.098	-0.098	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.008	-0.005	19.808	-0.352	-0.352	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.794	0.900	22.468	11.064	11.064	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.011	-0.011	20.707	-0.294	-0.294	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.003	0.016	24.817	0.373	0.373	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.012	-0.006	25.463	-0.288	-0.288	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.046	-0.025	28.390	0.460	0.460	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.006	-0.016	28.989	-0.344	-0.344	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.038	-0.025	31.245	0.403	0.403	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.023	-0.006	32.884	-0.038	-0.038	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.035	0.007	35.827	0.291	0.291	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.005	-0.006	37.368	-0.055	-0.055	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.075	-0.065	36.669	0.121	0.121	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.011	-0.020	39.141	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.001	-0.002	34.404	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.004	-0.027	33.193	0.137	0.137	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.014	0.032	29.892	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.705	-0.773	32.428	-8.902	-8.902	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.034	-0.007	35.265	0.192	0.192	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.029	0.011	32.796	0.154	0.154	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.717	-0.903	30.930	-9.865	-9.865	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.061	-0.003	33.866	0.067	0.067	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.783	0.870	36.359	8.487	8.487	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.032	-0.010	30.775	-0.153	-0.153	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.006	0.003	36.485	0.081	0.081	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.011	-0.002	39.810	-0.118	-0.118	0.000	0.000	0.000	0.000
136	A	137	GLY	0	-0.003	0.011	42.321	0.053	0.053	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.904	0.943	37.912	7.700	7.700	0.000	0.000	0.000	0.000
138	A	139	ASN	0	-0.018	-0.017	35.195	-0.114	-0.114	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.016	-0.026	31.365	0.070	0.070	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.006	0.027	28.143	-0.128	-0.128	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.013	-0.027	25.692	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	143	PHE	0	0.017	0.009	21.898	0.048	0.048	0.000	0.000	0.000	0.000
143	A	144	MET	0	0.003	0.003	19.958	0.326	0.326	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.729	-0.848	14.594	-18.862	-18.862	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.063	0.033	15.607	-0.201	-0.201	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.934	-0.967	16.156	-15.062	-15.062	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.074	-0.040	17.495	1.122	1.122	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.854	0.896	20.011	12.646	12.646	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.019	0.037	20.583	0.227	0.227	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.017	-0.017	24.089	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	152	THR	0	0.034	0.036	27.650	0.225	0.225	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.077	-0.040	30.721	0.222	0.222	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.000	0.010	34.003	0.012	0.012	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.934	-0.978	35.998	-7.162	-7.162	0.000	0.000	0.000	0.000
155	A	156	PHE	0	-0.022	-0.008	33.265	-0.066	-0.066	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.761	-0.863	39.605	-7.215	-7.215	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.054	0.036	42.247	-0.127	-0.127	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.007	-0.007	44.620	0.063	0.063	0.000	0.000	0.000	0.000
159	A	160	PRO	0	-0.045	-0.017	45.764	0.112	0.112	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.037	-0.012	48.086	0.158	0.158	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.023	0.007	49.961	-0.073	-0.073	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.085	0.033	49.778	0.029	0.029	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.013	-0.005	51.428	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.000	0.018	53.879	0.083	0.083	0.000	0.000	0.000	0.000
165	A	166	TYR	0	0.007	0.006	52.216	-0.103	-0.103	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.049	-0.016	46.245	-0.031	-0.031	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.024	-0.015	46.334	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.006	0.001	40.416	-0.054	-0.054	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.023	0.027	40.963	0.026	0.026	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.782	0.870	34.453	8.863	8.863	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.023	0.005	33.114	-0.079	-0.079	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.015	0.011	30.690	-0.120	-0.120	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.022	-0.004	28.209	0.053	0.053	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.052	-0.046	26.187	0.104	0.104	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.040	-0.020	27.877	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.065	-0.030	30.464	0.388	0.388	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.863	0.935	33.359	9.189	9.189	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.004	0.003	35.137	-0.144	-0.144	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.008	0.026	36.574	0.048	0.048	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.032	-0.027	38.131	0.086	0.086	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.007	0.004	41.864	0.032	0.032	0.000	0.000	0.000	0.000
182	A	183	PHE	0	-0.036	-0.033	43.997	0.114	0.114	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.004	0.007	46.641	-0.047	-0.047	0.000	0.000	0.000	0.000
184	A	185	VAL	0	0.041	0.019	49.177	0.079	0.079	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.020	0.027	52.881	-0.072	-0.072	0.000	0.000	0.000	0.000
186	A	187	GLN	0	-0.004	0.025	54.930	-0.049	-0.049	0.000	0.000	0.000	0.000
187	A	188	CYS	0	0.054	0.038	56.079	0.044	0.044	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.926	-0.962	57.936	-5.322	-5.322	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.077	-0.065	58.603	-0.071	-0.071	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.047	0.037	58.340	0.036	0.036	0.000	0.000	0.000	0.000
191	A	192	TYR	0	-0.076	-0.064	55.123	0.032	0.032	0.000	0.000	0.000	0.000
192	A	193	THR	0	0.017	-0.003	59.787	0.004	0.004	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.027	-0.017	59.762	0.013	0.013	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.045	0.022	57.899	0.012	0.012	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.024	0.003	56.170	-0.050	-0.050	0.000	0.000	0.000	0.000
196	A	197	MET	0	-0.039	0.016	50.080	0.005	0.005	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.018	0.003	49.922	-0.045	-0.045	0.000	0.000	0.000	0.000
198	A	199	PHE	0	-0.002	-0.011	44.835	0.091	0.091	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.001	-0.001	50.288	-0.065	-0.065	0.000	0.000	0.000	0.000
200	A	201	ALA	0	0.009	0.007	47.396	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.027	-0.012	49.285	0.158	0.158	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.008	-0.026	48.836	-0.142	-0.142	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.053	0.039	46.196	0.035	0.035	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.040	-0.019	44.058	-0.219	-0.219	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.047	-0.020	42.924	0.123	0.123	0.000	0.000	0.000	0.000
206	A	207	ILE	0	-0.006	0.002	43.222	-0.163	-0.163	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.751	-0.841	37.667	-8.316	-8.316	0.000	0.000	0.000	0.000
208	A	209	CYS	0	-0.089	-0.074	41.317	-0.106	-0.106	0.000	0.000	0.000	0.000
209	A	210	SER	0	-0.103	-0.067	38.196	0.018	0.018	0.000	0.000	0.000	0.000
210	A	211	ASN	0	-0.049	-0.023	35.374	-0.305	-0.305	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.002	-0.012	38.589	0.110	0.110	0.000	0.000	0.000	0.000
212	A	213	ASN	0	-0.076	-0.035	38.391	-0.091	-0.091	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.003	-0.017	42.489	0.119	0.119	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.017	0.018	45.991	-0.032	-0.032	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.037	-0.004	46.931	0.102	0.102	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.009	0.000	45.580	-0.157	-0.157	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.812	0.884	45.945	6.925	6.925	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.039	0.028	47.482	-0.082	-0.082	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.060	-0.012	45.538	-0.077	-0.077	0.000	0.000	0.000	0.000
220	A	221	ASN	0	0.011	-0.006	39.794	0.197	0.197	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.822	-0.914	42.392	-6.988	-6.988	0.000	0.000	0.000	0.000
222	A	223	TRP	0	-0.070	-0.063	38.774	0.024	0.024	0.000	0.000	0.000	0.000
223	A	224	ASN	0	-0.053	-0.026	43.194	0.039	0.039	0.000	0.000	0.000	0.000
224	A	225	PHE	0	0.040	0.025	39.514	0.054	0.054	0.000	0.000	0.000	0.000
225	A	226	PRO	0	0.003	-0.008	41.790	0.078	0.078	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.022	-0.007	41.062	-0.213	-0.213	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.076	-0.052	41.772	-0.053	-0.053	0.000	0.000	0.000	0.000
228	A	229	SER	0	0.059	0.012	42.493	0.095	0.095	0.000	0.000	0.000	0.000
229	A	230	GLU	-1	-0.745	-0.816	44.365	-6.816	-6.816	0.000	0.000	0.000	0.000
230	A	231	SER	0	0.015	0.003	47.086	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	PHE	0	-0.005	-0.010	49.033	0.091	0.091	0.000	0.000	0.000	0.000
232	A	233	SER	0	0.005	0.001	52.471	-0.091	-0.091	0.000	0.000	0.000	0.000
233	A	234	TYR	0	-0.019	-0.007	47.152	0.055	0.055	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.011	0.008	53.442	-0.060	-0.060	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.920	0.971	44.706	7.066	7.066	0.000	0.000	0.000	0.000
236	A	237	THR	0	0.016	0.018	50.907	0.022	0.022	0.000	0.000	0.000	0.000
237	A	239	THR	0	-0.016	0.001	48.546	0.044	0.044	0.000	0.000	0.000	0.000
238	A	240	SER	0	0.050	0.018	45.793	-0.019	-0.019	0.000	0.000	0.000	0.000
239	A	241	THR	0	0.036	0.017	46.735	-0.099	-0.099	0.000	0.000	0.000	0.000
240	A	242	SER	0	-0.009	0.000	49.483	0.082	0.082	0.000	0.000	0.000	0.000
241	A	243	ILE	0	0.042	0.021	46.234	-0.050	-0.050	0.000	0.000	0.000	0.000
242	A	244	THR	0	-0.059	-0.035	49.849	0.116	0.116	0.000	0.000	0.000	0.000
243	A	245	VAL	0	0.015	0.003	49.547	-0.033	-0.033	0.000	0.000	0.000	0.000
244	A	246	GLU	-1	-0.899	-0.929	52.966	-5.363	-5.363	0.000	0.000	0.000	0.000
245	A	247	PHE	0	-0.019	-0.022	54.399	-0.112	-0.112	0.000	0.000	0.000	0.000
246	A	248	GLN	0	0.010	0.002	56.499	0.071	0.071	0.000	0.000	0.000	0.000
247	A	249	ASN	0	0.031	0.001	58.208	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	250	VAL	0	-0.040	-0.010	53.708	-0.110	-0.110	0.000	0.000	0.000	0.000
249	A	251	PRO	0	0.020	0.012	54.716	0.071	0.071	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.058	0.030	55.993	-0.068	-0.068	0.000	0.000	0.000	0.000
251	A	253	GLY	0	-0.039	-0.010	54.418	-0.066	-0.066	0.000	0.000	0.000	0.000
252	A	254	TYR	0	-0.082	-0.061	49.306	-0.099	-0.099	0.000	0.000	0.000	0.000
253	A	255	ARG	1	0.810	0.890	49.462	6.185	6.185	0.000	0.000	0.000	0.000
254	A	256	PRO	0	0.006	0.012	49.383	-0.162	-0.162	0.000	0.000	0.000	0.000
255	A	257	PHE	0	-0.026	-0.022	42.901	0.034	0.034	0.000	0.000	0.000	0.000
256	A	258	VAL	0	0.020	-0.008	46.114	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.750	-0.864	40.681	-7.746	-7.746	0.000	0.000	0.000	0.000
258	A	260	ALA	0	0.026	-0.001	41.417	0.021	0.021	0.000	0.000	0.000	0.000
259	A	261	TYR	0	0.018	0.012	33.641	-0.025	-0.025	0.000	0.000	0.000	0.000
260	A	262	ILE	0	-0.040	-0.012	39.311	0.218	0.218	0.000	0.000	0.000	0.000
261	A	263	SER	0	0.029	0.003	38.806	-0.364	-0.364	0.000	0.000	0.000	0.000
262	A	264	ALA	0	-0.015	-0.019	39.382	0.250	0.250	0.000	0.000	0.000	0.000
263	A	265	GLU	-1	-0.951	-0.963	39.645	-7.276	-7.276	0.000	0.000	0.000	0.000
264	A	266	ASN	0	-0.013	-0.016	40.701	-0.228	-0.228	0.000	0.000	0.000	0.000
265	A	267	ILE	0	0.011	0.013	34.629	0.151	0.151	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.833	-0.916	37.655	-8.390	-8.390	0.000	0.000	0.000	0.000
267	A	269	LYS	1	0.853	0.926	40.245	6.728	6.728	0.000	0.000	0.000	0.000
268	A	270	TYR	0	0.030	0.009	42.212	0.069	0.069	0.000	0.000	0.000	0.000
269	A	271	THR	0	0.014	0.002	45.668	0.027	0.027	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.016	0.018	45.377	-0.031	-0.031	0.000	0.000	0.000	0.000
271	A	273	THR	0	-0.014	-0.020	49.563	0.060	0.060	0.000	0.000	0.000	0.000
272	A	274	TYR	0	0.025	-0.001	46.692	-0.057	-0.057	0.000	0.000	0.000	0.000
273	A	275	ALA	0	-0.022	-0.014	53.184	0.109	0.109	0.000	0.000	0.000	0.000
274	A	276	ASN	0	-0.060	-0.056	54.829	0.047	0.047	0.000	0.000	0.000	0.000
275	A	277	GLU	-1	-0.853	-0.921	56.284	-5.106	-5.106	0.000	0.000	0.000	0.000
276	A	278	TYR	0	-0.062	-0.048	57.743	-0.091	-0.091	0.000	0.000	0.000	0.000
277	A	279	THR	0	0.040	0.032	59.686	0.117	0.117	0.000	0.000	0.000	0.000
278	A	281	GLU	-1	-0.896	-0.953	61.328	-5.073	-5.073	0.000	0.000	0.000	0.000
279	A	282	ASN	0	-0.090	-0.048	64.238	0.081	0.081	0.000	0.000	0.000	0.000
280	A	283	GLY	0	0.004	0.013	66.141	0.054	0.054	0.000	0.000	0.000	0.000
281	A	284	ASN	0	-0.047	-0.029	67.072	0.024	0.024	0.000	0.000	0.000	0.000
282	A	285	THR	0	-0.013	-0.016	63.408	-0.028	-0.028	0.000	0.000	0.000	0.000
283	A	286	VAL	0	-0.047	-0.011	62.030	0.088	0.088	0.000	0.000	0.000	0.000
284	A	287	VAL	0	0.013	-0.003	61.426	-0.079	-0.079	0.000	0.000	0.000	0.000
285	A	288	ASP	-1	-0.856	-0.932	58.990	-5.321	-5.321	0.000	0.000	0.000	0.000
286	A	289	PRO	0	0.021	0.036	57.337	-0.107	-0.107	0.000	0.000	0.000	0.000
287	A	290	PHE	0	-0.003	0.002	51.283	0.044	0.044	0.000	0.000	0.000	0.000
288	A	291	THR	0	0.002	-0.009	53.119	-0.081	-0.081	0.000	0.000	0.000	0.000
289	A	292	LEU	0	-0.006	0.014	48.586	0.043	0.043	0.000	0.000	0.000	0.000
290	A	293	THR	0	-0.052	-0.035	47.863	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	294	TRP	0	-0.024	-0.007	43.550	-0.042	-0.042	0.000	0.000	0.000	0.000
292	A	295	TRP	0	0.013	-0.026	43.398	0.021	0.021	0.000	0.000	0.000	0.000
293	A	296	GLY	0	0.024	0.019	39.256	-0.071	-0.071	0.000	0.000	0.000	0.000
294	A	297	TYR	0	-0.060	-0.021	31.793	0.217	0.217	0.000	0.000	0.000	0.000
295	A	298	LYS	1	0.882	0.947	36.203	7.321	7.321	0.000	0.000	0.000	0.000
296	A	299	ASN	0	0.029	0.000	30.866	-0.234	-0.234	0.000	0.000	0.000	0.000
297	A	300	SER	0	-0.038	-0.023	30.088	0.270	0.270	0.000	0.000	0.000	0.000
298	A	301	GLU	-1	-0.865	-0.919	26.545	-11.336	-11.336	0.000	0.000	0.000	0.000
299	A	302	ALA	0	-0.035	-0.014	22.915	0.302	0.302	0.000	0.000	0.000	0.000
300	A	303	ASP	-1	-0.832	-0.908	23.421	-11.099	-11.099	0.000	0.000	0.000	0.000
301	A	304	SER	0	0.000	-0.028	20.078	-0.109	-0.109	0.000	0.000	0.000	0.000
302	A	305	ASP	-1	-0.861	-0.887	22.676	-11.204	-11.204	0.000	0.000	0.000	0.000
303	A	306	GLY	0	0.058	0.006	21.834	-0.506	-0.506	0.000	0.000	0.000	0.000
304	A	307	ASP	-1	-0.921	-0.936	22.608	-11.002	-11.002	0.000	0.000	0.000	0.000
305	A	308	VAL	0	-0.015	-0.022	18.513	-0.646	-0.646	0.000	0.000	0.000	0.000
306	A	309	ILE	0	-0.041	-0.018	19.942	0.629	0.629	0.000	0.000	0.000	0.000
307	A	310	VAL	0	0.021	0.003	19.477	-0.807	-0.807	0.000	0.000	0.000	0.000
308	A	311	VAL	0	0.000	0.002	18.622	0.296	0.296	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ARG)