FMO DATABASE

FMODB ID: 667MZ

Calculation Name: 2HY7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HY7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8GCH2

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptHSide
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	373
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6248137.876985
FMO2-HF: Nuclear repulsion	6101182.100749
FMO2-HF: Total energy	-146955.776236
FMO2-MP2: Total energy	-147386.034625

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:13:ARG)

Summations of interaction energy for fragment #1(A:13: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.
-71.081	-67.692	13.909	-6.919	-10.378	-0.078

Interaction energy analysis for fragmet #1(A:13:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.908 / q_NPA : 0.960

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	15	PRO	0	0.041	0.024	2.245	-12.113	-10.342	3.912	-2.377	-3.306	-0.030
4	A	16	CYS	0	-0.096	-0.031	2.972	-5.397	-4.457	0.035	-0.300	-0.675	-0.001
5	A	17	TYR	0	0.068	0.018	4.628	5.961	6.101	-0.001	-0.013	-0.126	0.000
6	A	18	LEU	0	0.024	0.016	8.032	-1.825	-1.825	0.000	0.000	0.000	0.000
7	A	19	VAL	0	-0.009	0.004	10.303	1.958	1.958	0.000	0.000	0.000	0.000
8	A	20	LEU	0	0.000	0.002	13.719	0.060	0.060	0.000	0.000	0.000	0.000
9	A	21	SER	0	0.018	-0.029	16.468	0.999	0.999	0.000	0.000	0.000	0.000
10	A	22	SER	0	-0.025	0.004	19.542	0.115	0.115	0.000	0.000	0.000	0.000
11	A	23	HIS	0	-0.003	0.001	20.546	0.835	0.835	0.000	0.000	0.000	0.000
12	A	24	ASP	-1	-0.727	-0.821	18.401	-17.548	-17.548	0.000	0.000	0.000	0.000
13	A	25	PHE	0	0.001	-0.001	14.331	0.795	0.795	0.000	0.000	0.000	0.000
14	A	26	ARG	1	0.871	0.884	16.745	17.060	17.060	0.000	0.000	0.000	0.000
15	A	27	THR	0	-0.092	-0.038	19.358	0.706	0.706	0.000	0.000	0.000	0.000
16	A	28	PRO	0	-0.001	-0.001	22.741	-0.189	-0.189	0.000	0.000	0.000	0.000
17	A	29	ARG	1	0.815	0.896	24.741	11.313	11.313	0.000	0.000	0.000	0.000
18	A	30	ARG	1	0.883	0.951	18.706	15.148	15.148	0.000	0.000	0.000	0.000
19	A	31	ALA	0	0.055	0.030	22.896	0.607	0.607	0.000	0.000	0.000	0.000
20	A	32	ASN	0	-0.007	-0.033	22.429	-0.752	-0.752	0.000	0.000	0.000	0.000
21	A	33	ILE	0	0.036	0.030	18.056	-0.545	-0.545	0.000	0.000	0.000	0.000
22	A	34	HIS	0	0.003	0.016	18.011	-0.985	-0.985	0.000	0.000	0.000	0.000
23	A	35	PHE	0	0.037	0.019	17.391	-0.744	-0.744	0.000	0.000	0.000	0.000
24	A	36	ILE	0	0.022	0.018	15.831	-0.511	-0.511	0.000	0.000	0.000	0.000
25	A	37	THR	0	-0.005	-0.022	13.002	-1.418	-1.418	0.000	0.000	0.000	0.000
26	A	38	ASP	-1	-0.862	-0.934	12.662	-19.383	-19.383	0.000	0.000	0.000	0.000
27	A	39	GLN	0	0.006	0.006	12.881	-1.362	-1.362	0.000	0.000	0.000	0.000
28	A	40	LEU	0	-0.022	-0.004	10.366	-0.881	-0.881	0.000	0.000	0.000	0.000
29	A	41	ALA	0	0.028	0.017	8.394	-2.935	-2.935	0.000	0.000	0.000	0.000
30	A	42	LEU	0	-0.038	-0.004	8.000	-1.882	-1.882	0.000	0.000	0.000	0.000
31	A	43	ARG	1	0.764	0.855	8.528	20.293	20.293	0.000	0.000	0.000	0.000
32	A	44	GLY	0	0.019	0.007	4.343	-1.501	-1.466	-0.001	-0.021	-0.013	0.000
33	A	45	THR	0	-0.018	0.012	1.876	-18.269	-18.636	9.965	-3.925	-5.672	-0.046
34	A	46	THR	0	0.041	0.027	4.239	3.133	3.458	0.001	-0.191	-0.134	-0.001
35	A	47	ARG	1	0.775	0.869	4.185	49.688	49.944	0.000	-0.043	-0.213	0.000
36	A	48	PHE	0	0.012	0.000	8.884	1.857	1.857	0.000	0.000	0.000	0.000
37	A	49	PHE	0	0.001	-0.005	12.649	0.758	0.758	0.000	0.000	0.000	0.000
38	A	50	SER	0	-0.018	-0.038	14.443	1.129	1.129	0.000	0.000	0.000	0.000
39	A	51	LEU	0	0.003	-0.012	18.171	0.408	0.408	0.000	0.000	0.000	0.000
40	A	52	ARG	1	0.905	0.939	20.915	11.878	11.878	0.000	0.000	0.000	0.000
41	A	53	TYR	0	0.003	-0.012	22.895	0.520	0.520	0.000	0.000	0.000	0.000
42	A	54	SER	0	-0.026	-0.001	24.704	0.018	0.018	0.000	0.000	0.000	0.000
43	A	55	ARG	1	1.021	0.998	27.156	10.731	10.731	0.000	0.000	0.000	0.000
44	A	56	LEU	0	0.000	0.001	29.934	0.235	0.235	0.000	0.000	0.000	0.000
45	A	57	SER	0	-0.006	-0.007	27.916	0.245	0.245	0.000	0.000	0.000	0.000
46	A	58	ARG	1	0.931	0.953	29.499	10.295	10.295	0.000	0.000	0.000	0.000
47	A	59	MET	0	-0.035	-0.011	32.382	0.133	0.133	0.000	0.000	0.000	0.000
48	A	60	LYS	1	0.841	0.931	32.352	9.688	9.688	0.000	0.000	0.000	0.000
49	A	61	GLY	0	0.037	0.042	33.241	0.114	0.114	0.000	0.000	0.000	0.000
50	A	62	ASP	-1	-0.801	-0.885	26.740	-11.869	-11.869	0.000	0.000	0.000	0.000
51	A	63	MET	0	0.058	0.013	27.260	0.026	0.026	0.000	0.000	0.000	0.000
52	A	64	ARG	1	0.790	0.852	21.749	12.982	12.982	0.000	0.000	0.000	0.000
53	A	65	LEU	0	-0.040	-0.005	24.978	-0.234	-0.234	0.000	0.000	0.000	0.000
54	A	66	PRO	0	0.008	0.001	26.123	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	67	LEU	0	0.005	0.016	20.461	-0.179	-0.179	0.000	0.000	0.000	0.000
56	A	68	ASP	-1	-0.797	-0.847	22.570	-12.179	-12.179	0.000	0.000	0.000	0.000
57	A	69	ASP	-1	-0.927	-0.957	24.169	-11.656	-11.656	0.000	0.000	0.000	0.000
58	A	70	THR	0	-0.061	-0.038	19.053	-0.588	-0.588	0.000	0.000	0.000	0.000
59	A	71	ALA	0	-0.030	-0.014	19.088	-0.841	-0.841	0.000	0.000	0.000	0.000
60	A	72	ASN	0	-0.070	-0.047	18.120	-0.181	-0.181	0.000	0.000	0.000	0.000
61	A	73	THR	0	-0.019	-0.008	15.876	-0.356	-0.356	0.000	0.000	0.000	0.000
62	A	74	VAL	0	0.008	-0.004	9.612	0.211	0.211	0.000	0.000	0.000	0.000
63	A	75	VAL	0	-0.019	-0.001	13.062	0.656	0.656	0.000	0.000	0.000	0.000
64	A	76	SER	0	0.009	0.010	10.044	-0.542	-0.542	0.000	0.000	0.000	0.000
65	A	77	HIS	0	0.012	-0.008	12.445	1.636	1.636	0.000	0.000	0.000	0.000
66	A	78	ASN	0	-0.006	-0.014	13.424	-0.579	-0.579	0.000	0.000	0.000	0.000
67	A	79	GLY	0	0.026	0.018	9.979	-0.099	-0.099	0.000	0.000	0.000	0.000
68	A	80	VAL	0	-0.017	0.007	8.648	-3.263	-3.263	0.000	0.000	0.000	0.000
69	A	81	ASP	-1	-0.861	-0.902	6.123	-38.971	-38.971	0.000	0.000	0.000	0.000
70	A	82	CYS	0	-0.057	-0.032	9.564	0.799	0.799	0.000	0.000	0.000	0.000
71	A	83	TYR	0	0.004	0.007	12.892	0.410	0.410	0.000	0.000	0.000	0.000
72	A	84	LEU	0	0.016	0.024	14.675	0.274	0.274	0.000	0.000	0.000	0.000
73	A	85	TRP	0	-0.022	-0.001	18.061	0.254	0.254	0.000	0.000	0.000	0.000
74	A	86	ARG	1	0.864	0.930	19.496	12.957	12.957	0.000	0.000	0.000	0.000
75	A	87	THR	0	-0.016	-0.012	23.133	-0.041	-0.041	0.000	0.000	0.000	0.000
76	A	88	THR	0	0.029	-0.009	25.420	0.087	0.087	0.000	0.000	0.000	0.000
77	A	89	VAL	0	0.029	0.004	29.155	0.239	0.239	0.000	0.000	0.000	0.000
78	A	90	HIS	0	-0.002	0.010	27.160	-0.248	-0.248	0.000	0.000	0.000	0.000
79	A	91	PRO	0	0.013	0.020	27.129	0.392	0.392	0.000	0.000	0.000	0.000
80	A	92	PHE	0	-0.008	-0.030	29.577	-0.224	-0.224	0.000	0.000	0.000	0.000
81	A	93	ASN	0	-0.011	-0.014	32.137	0.373	0.373	0.000	0.000	0.000	0.000
82	A	94	THR	0	-0.025	-0.045	35.055	0.144	0.144	0.000	0.000	0.000	0.000
83	A	95	ARG	1	0.916	0.962	38.219	8.222	8.222	0.000	0.000	0.000	0.000
84	A	96	ARG	1	0.945	0.990	40.293	7.511	7.511	0.000	0.000	0.000	0.000
85	A	97	SER	0	0.026	0.005	41.833	-0.124	-0.124	0.000	0.000	0.000	0.000
86	A	98	TRP	0	0.075	0.020	43.332	-0.114	-0.114	0.000	0.000	0.000	0.000
87	A	99	LEU	0	-0.010	0.001	40.198	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	100	ARG	1	0.968	0.994	38.307	7.843	7.843	0.000	0.000	0.000	0.000
89	A	101	PRO	0	0.059	0.028	37.787	-0.255	-0.255	0.000	0.000	0.000	0.000
90	A	102	VAL	0	0.022	0.018	37.240	-0.178	-0.178	0.000	0.000	0.000	0.000
91	A	103	GLU	-1	-0.789	-0.879	34.831	-8.847	-8.847	0.000	0.000	0.000	0.000
92	A	104	ASP	-1	-0.804	-0.877	33.346	-9.358	-9.358	0.000	0.000	0.000	0.000
93	A	105	ALA	0	-0.028	-0.001	32.733	-0.295	-0.295	0.000	0.000	0.000	0.000
94	A	106	MET	0	-0.011	-0.012	31.742	-0.231	-0.231	0.000	0.000	0.000	0.000
95	A	107	PHE	0	-0.013	-0.023	27.963	-0.405	-0.405	0.000	0.000	0.000	0.000
96	A	108	ARG	1	0.941	0.966	27.749	8.870	8.870	0.000	0.000	0.000	0.000
97	A	109	TRP	0	0.027	0.015	27.812	-0.362	-0.362	0.000	0.000	0.000	0.000
98	A	110	TYR	0	0.013	-0.002	23.053	-0.384	-0.384	0.000	0.000	0.000	0.000
99	A	111	ALA	0	0.044	0.021	23.336	-0.504	-0.504	0.000	0.000	0.000	0.000
100	A	112	ALA	0	-0.030	-0.006	23.004	-0.491	-0.491	0.000	0.000	0.000	0.000
101	A	113	HIS	1	0.773	0.885	23.270	11.602	11.602	0.000	0.000	0.000	0.000
102	A	114	PRO	0	0.027	0.036	17.967	-0.026	-0.026	0.000	0.000	0.000	0.000
103	A	115	PRO	0	0.018	0.015	16.448	0.123	0.123	0.000	0.000	0.000	0.000
104	A	116	LYS	1	0.941	0.924	12.573	21.154	21.154	0.000	0.000	0.000	0.000
105	A	117	GLN	0	0.006	0.014	9.361	-0.382	-0.382	0.000	0.000	0.000	0.000
106	A	118	LEU	0	0.024	0.021	11.457	-1.838	-1.838	0.000	0.000	0.000	0.000
107	A	119	LEU	0	0.006	0.005	12.490	-1.047	-1.047	0.000	0.000	0.000	0.000
108	A	120	ASP	-1	-0.803	-0.882	8.888	-24.663	-24.663	0.000	0.000	0.000	0.000
109	A	121	TRP	0	0.051	0.008	7.352	-1.267	-1.267	0.000	0.000	0.000	0.000
110	A	122	MET	0	-0.010	0.016	8.501	-1.371	-1.371	0.000	0.000	0.000	0.000
111	A	123	ARG	1	0.871	0.929	8.648	26.751	26.751	0.000	0.000	0.000	0.000
112	A	124	GLU	-1	-0.905	-0.939	4.282	-51.413	-51.215	-0.001	-0.029	-0.168	0.000
113	A	125	SER	0	-0.049	-0.027	5.742	-4.754	-4.754	0.000	0.000	0.000	0.000
114	A	126	ASP	-1	-0.818	-0.898	4.304	-37.649	-37.558	-0.001	-0.020	-0.071	0.000
115	A	127	VAL	0	-0.045	-0.023	7.467	3.491	3.491	0.000	0.000	0.000	0.000
116	A	128	ILE	0	-0.014	-0.008	10.183	-1.730	-1.730	0.000	0.000	0.000	0.000
117	A	129	VAL	0	-0.003	0.001	12.834	1.577	1.577	0.000	0.000	0.000	0.000
118	A	130	PHE	0	-0.004	-0.019	15.552	-0.235	-0.235	0.000	0.000	0.000	0.000
119	A	131	GLU	-1	-0.733	-0.811	18.774	-13.686	-13.686	0.000	0.000	0.000	0.000
120	A	132	SER	0	0.018	0.018	21.233	0.183	0.183	0.000	0.000	0.000	0.000
121	A	133	GLY	0	0.022	0.002	24.877	0.072	0.072	0.000	0.000	0.000	0.000
122	A	134	ILE	0	-0.038	-0.033	22.538	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	135	ALA	0	0.028	0.010	19.673	-0.054	-0.054	0.000	0.000	0.000	0.000
124	A	136	VAL	0	0.041	0.027	21.263	-0.419	-0.419	0.000	0.000	0.000	0.000
125	A	137	ALA	0	-0.054	-0.023	23.765	0.016	0.016	0.000	0.000	0.000	0.000
126	A	138	PHE	0	-0.042	-0.035	18.796	0.093	0.093	0.000	0.000	0.000	0.000
127	A	139	ILE	0	0.052	0.041	19.238	-0.791	-0.791	0.000	0.000	0.000	0.000
128	A	140	GLU	-1	-0.801	-0.883	20.089	-12.960	-12.960	0.000	0.000	0.000	0.000
129	A	141	LEU	0	-0.057	-0.032	17.949	-0.123	-0.123	0.000	0.000	0.000	0.000
130	A	142	ALA	0	0.044	0.009	15.894	-0.481	-0.481	0.000	0.000	0.000	0.000
131	A	143	LYS	1	0.942	0.988	16.278	15.720	15.720	0.000	0.000	0.000	0.000
132	A	144	ARG	1	0.915	0.959	18.340	13.561	13.561	0.000	0.000	0.000	0.000
133	A	145	VAL	0	-0.088	-0.037	13.323	-0.051	-0.051	0.000	0.000	0.000	0.000
134	A	146	ASN	0	-0.008	-0.022	9.671	0.643	0.643	0.000	0.000	0.000	0.000
135	A	147	PRO	0	0.006	0.010	14.169	-0.042	-0.042	0.000	0.000	0.000	0.000
136	A	148	ALA	0	-0.020	-0.011	11.971	0.745	0.745	0.000	0.000	0.000	0.000
137	A	149	ALA	0	-0.015	0.019	11.040	-0.338	-0.338	0.000	0.000	0.000	0.000
138	A	150	LYS	1	0.832	0.904	11.593	19.635	19.635	0.000	0.000	0.000	0.000
139	A	151	LEU	0	-0.050	-0.037	13.429	-0.961	-0.961	0.000	0.000	0.000	0.000
140	A	152	VAL	0	0.008	-0.009	14.998	1.039	1.039	0.000	0.000	0.000	0.000
141	A	153	TYR	0	0.034	0.022	17.422	-0.399	-0.399	0.000	0.000	0.000	0.000
142	A	154	ARG	1	0.842	0.920	19.727	13.609	13.609	0.000	0.000	0.000	0.000
143	A	155	ALA	0	0.000	-0.005	21.640	0.079	0.079	0.000	0.000	0.000	0.000
144	A	156	SER	0	-0.012	-0.060	23.752	0.175	0.175	0.000	0.000	0.000	0.000
145	A	157	ASP	-1	-0.851	-0.890	26.171	-10.182	-10.182	0.000	0.000	0.000	0.000
146	A	158	GLY	0	0.027	0.015	28.878	-0.242	-0.242	0.000	0.000	0.000	0.000
147	A	159	LEU	0	0.018	-0.020	27.684	0.041	0.041	0.000	0.000	0.000	0.000
148	A	160	SER	0	0.014	-0.025	31.427	0.032	0.032	0.000	0.000	0.000	0.000
149	A	161	THR	0	-0.011	-0.004	33.641	0.233	0.233	0.000	0.000	0.000	0.000
150	A	162	ILE	0	-0.050	-0.013	28.390	0.070	0.070	0.000	0.000	0.000	0.000
151	A	163	ASN	0	-0.020	-0.006	32.685	0.046	0.046	0.000	0.000	0.000	0.000
152	A	164	VAL	0	-0.003	0.016	29.187	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	165	ALA	0	-0.002	-0.007	32.145	0.290	0.290	0.000	0.000	0.000	0.000
154	A	166	SER	0	0.044	0.024	33.034	-0.142	-0.142	0.000	0.000	0.000	0.000
155	A	167	TYR	0	0.002	-0.009	27.971	0.047	0.047	0.000	0.000	0.000	0.000
156	A	168	ILE	0	-0.026	-0.015	26.889	-0.207	-0.207	0.000	0.000	0.000	0.000
157	A	169	GLU	-1	-0.870	-0.935	29.855	-9.100	-9.100	0.000	0.000	0.000	0.000
158	A	170	ARG	1	0.866	0.899	32.135	8.913	8.913	0.000	0.000	0.000	0.000
159	A	171	GLU	-1	-0.822	-0.877	26.590	-11.461	-11.461	0.000	0.000	0.000	0.000
160	A	172	PHE	0	-0.022	-0.023	25.238	-0.347	-0.347	0.000	0.000	0.000	0.000
161	A	173	ASP	-1	-0.868	-0.941	28.301	-9.621	-9.621	0.000	0.000	0.000	0.000
162	A	174	ARG	1	0.666	0.795	26.331	11.274	11.274	0.000	0.000	0.000	0.000
163	A	175	VAL	0	-0.014	-0.016	24.380	-0.089	-0.089	0.000	0.000	0.000	0.000
164	A	176	ALA	0	0.036	0.046	25.004	-0.431	-0.431	0.000	0.000	0.000	0.000
165	A	177	PRO	0	0.014	-0.003	25.105	-0.384	-0.384	0.000	0.000	0.000	0.000
166	A	178	THR	0	-0.098	-0.061	22.979	-0.295	-0.295	0.000	0.000	0.000	0.000
167	A	179	LEU	0	-0.025	0.001	20.063	-0.672	-0.672	0.000	0.000	0.000	0.000
168	A	180	ASP	-1	-0.801	-0.872	17.105	-15.623	-15.623	0.000	0.000	0.000	0.000
169	A	181	VAL	0	-0.048	-0.017	18.192	0.629	0.629	0.000	0.000	0.000	0.000
170	A	182	ILE	0	-0.006	0.020	20.446	-0.367	-0.367	0.000	0.000	0.000	0.000
171	A	183	ALA	0	0.023	0.004	21.224	0.419	0.419	0.000	0.000	0.000	0.000
172	A	184	LEU	0	-0.005	-0.011	23.165	-0.170	-0.170	0.000	0.000	0.000	0.000
173	A	185	VAL	0	-0.009	0.003	25.881	0.036	0.036	0.000	0.000	0.000	0.000
174	A	186	SER	0	-0.012	-0.057	27.591	0.242	0.242	0.000	0.000	0.000	0.000
175	A	187	PRO	0	0.052	0.019	31.078	-0.089	-0.089	0.000	0.000	0.000	0.000
176	A	188	ALA	0	-0.017	-0.003	32.661	0.130	0.130	0.000	0.000	0.000	0.000
177	A	189	MET	0	-0.080	-0.027	29.259	0.022	0.022	0.000	0.000	0.000	0.000
178	A	190	ALA	0	0.006	-0.002	31.714	-0.081	-0.081	0.000	0.000	0.000	0.000
179	A	191	ALA	0	-0.023	-0.002	32.683	0.019	0.019	0.000	0.000	0.000	0.000
180	A	192	GLU	-1	-0.888	-0.908	34.031	-8.667	-8.667	0.000	0.000	0.000	0.000
181	A	193	VAL	0	-0.053	-0.020	28.583	-0.276	-0.276	0.000	0.000	0.000	0.000
182	A	194	VAL	0	-0.005	0.013	31.565	0.156	0.156	0.000	0.000	0.000	0.000
183	A	195	SER	0	-0.031	-0.052	27.372	-0.054	-0.054	0.000	0.000	0.000	0.000
184	A	196	ARG	1	0.936	0.963	29.820	8.710	8.710	0.000	0.000	0.000	0.000
185	A	197	ASP	-1	-0.869	-0.933	27.807	-10.003	-10.003	0.000	0.000	0.000	0.000
186	A	198	ASN	0	-0.078	-0.034	23.314	0.227	0.227	0.000	0.000	0.000	0.000
187	A	199	VAL	0	-0.002	0.007	24.303	-0.460	-0.460	0.000	0.000	0.000	0.000
188	A	200	PHE	0	-0.003	-0.015	22.831	0.235	0.235	0.000	0.000	0.000	0.000
189	A	201	HIS	0	-0.049	-0.022	26.175	0.072	0.072	0.000	0.000	0.000	0.000
190	A	202	VAL	0	-0.005	-0.008	22.046	-0.070	-0.070	0.000	0.000	0.000	0.000
191	A	203	GLY	0	0.051	0.036	25.230	-0.176	-0.176	0.000	0.000	0.000	0.000
192	A	204	HIS	0	-0.038	-0.037	24.977	-0.892	-0.892	0.000	0.000	0.000	0.000
193	A	205	GLY	0	0.063	0.036	23.595	0.257	0.257	0.000	0.000	0.000	0.000
194	A	206	VAL	0	-0.044	-0.020	24.623	0.217	0.217	0.000	0.000	0.000	0.000
195	A	207	ASP	-1	-0.876	-0.967	22.942	-13.558	-13.558	0.000	0.000	0.000	0.000
196	A	208	HIS	0	0.004	0.001	21.033	0.692	0.692	0.000	0.000	0.000	0.000
197	A	209	ASN	0	-0.008	0.002	23.627	0.509	0.509	0.000	0.000	0.000	0.000
198	A	210	LEU	0	0.054	0.029	26.301	0.270	0.270	0.000	0.000	0.000	0.000
199	A	211	ASP	-1	-0.768	-0.873	28.868	-8.787	-8.787	0.000	0.000	0.000	0.000
200	A	212	GLN	0	-0.057	-0.035	28.577	0.359	0.359	0.000	0.000	0.000	0.000
201	A	213	LEU	0	-0.038	-0.007	26.226	0.072	0.072	0.000	0.000	0.000	0.000
202	A	214	GLY	0	-0.007	-0.002	30.564	0.150	0.150	0.000	0.000	0.000	0.000
203	A	215	ASP	-1	-0.963	-0.951	34.081	-7.920	-7.920	0.000	0.000	0.000	0.000
204	A	216	PRO	0	0.042	0.020	34.411	-0.227	-0.227	0.000	0.000	0.000	0.000
205	A	217	SER	0	-0.005	-0.017	37.586	-0.163	-0.163	0.000	0.000	0.000	0.000
206	A	218	PRO	0	-0.039	-0.017	38.426	0.072	0.072	0.000	0.000	0.000	0.000
207	A	219	TYR	0	-0.102	-0.064	40.457	0.090	0.090	0.000	0.000	0.000	0.000
208	A	220	ALA	0	0.047	0.031	44.093	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	221	GLU	-1	-0.884	-0.949	47.536	-6.234	-6.234	0.000	0.000	0.000	0.000
210	A	222	GLY	0	-0.004	0.000	50.379	0.012	0.012	0.000	0.000	0.000	0.000
211	A	223	ILE	0	-0.048	-0.024	49.141	-0.115	-0.115	0.000	0.000	0.000	0.000
212	A	224	HIS	0	0.062	0.042	44.771	-0.062	-0.062	0.000	0.000	0.000	0.000
213	A	225	ALA	0	0.016	0.019	44.370	-0.075	-0.075	0.000	0.000	0.000	0.000
214	A	226	VAL	0	-0.014	-0.002	38.348	-0.037	-0.037	0.000	0.000	0.000	0.000
215	A	227	ALA	0	0.018	0.011	39.514	0.013	0.013	0.000	0.000	0.000	0.000
216	A	228	VAL	0	0.042	0.028	33.329	-0.061	-0.061	0.000	0.000	0.000	0.000
217	A	229	GLY	0	-0.011	0.002	34.160	-0.117	-0.117	0.000	0.000	0.000	0.000
218	A	230	SER	0	0.028	0.005	33.938	0.200	0.200	0.000	0.000	0.000	0.000
219	A	231	MET	0	-0.066	-0.023	34.049	0.053	0.053	0.000	0.000	0.000	0.000
220	A	232	LEU	0	-0.018	-0.016	35.961	0.160	0.160	0.000	0.000	0.000	0.000
221	A	233	PHE	0	0.037	0.025	39.099	0.178	0.178	0.000	0.000	0.000	0.000
222	A	234	ASP	-1	-0.819	-0.914	40.713	-6.789	-6.789	0.000	0.000	0.000	0.000
223	A	235	PRO	0	-0.025	-0.027	44.500	0.053	0.053	0.000	0.000	0.000	0.000
224	A	236	GLU	-1	-0.883	-0.950	46.490	-6.110	-6.110	0.000	0.000	0.000	0.000
225	A	237	PHE	0	0.019	0.012	46.514	0.120	0.120	0.000	0.000	0.000	0.000
226	A	238	PHE	0	0.025	-0.009	43.075	0.069	0.069	0.000	0.000	0.000	0.000
227	A	239	VAL	0	-0.037	0.019	48.827	0.109	0.109	0.000	0.000	0.000	0.000
228	A	240	VAL	0	-0.005	0.004	52.070	0.126	0.126	0.000	0.000	0.000	0.000
229	A	241	ALA	0	-0.003	0.001	49.794	0.099	0.099	0.000	0.000	0.000	0.000
230	A	242	SER	0	-0.046	-0.036	50.874	0.100	0.100	0.000	0.000	0.000	0.000
231	A	243	LYS	1	0.983	0.988	52.493	5.508	5.508	0.000	0.000	0.000	0.000
232	A	244	ALA	0	-0.022	-0.007	55.004	0.108	0.108	0.000	0.000	0.000	0.000
233	A	245	PHE	0	-0.024	-0.008	52.797	0.058	0.058	0.000	0.000	0.000	0.000
234	A	246	PRO	0	0.019	0.013	53.646	-0.105	-0.105	0.000	0.000	0.000	0.000
235	A	247	GLN	0	0.019	0.002	54.222	-0.032	-0.032	0.000	0.000	0.000	0.000
236	A	248	VAL	0	-0.051	-0.016	48.892	-0.065	-0.065	0.000	0.000	0.000	0.000
237	A	249	THR	0	0.007	0.011	47.096	0.058	0.058	0.000	0.000	0.000	0.000
238	A	250	PHE	0	-0.030	-0.021	45.966	-0.164	-0.164	0.000	0.000	0.000	0.000
239	A	251	HIS	0	0.024	0.021	41.598	-0.106	-0.106	0.000	0.000	0.000	0.000
240	A	252	VAL	0	-0.001	-0.002	41.308	-0.176	-0.176	0.000	0.000	0.000	0.000
241	A	253	ILE	0	0.024	0.000	35.340	-0.048	-0.048	0.000	0.000	0.000	0.000
242	A	254	GLY	0	0.015	0.002	35.011	-0.156	-0.156	0.000	0.000	0.000	0.000
243	A	255	SER	0	0.027	0.014	35.756	-0.218	-0.218	0.000	0.000	0.000	0.000
244	A	256	GLY	0	-0.024	-0.015	36.831	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	257	MET	0	-0.061	-0.011	37.584	0.100	0.100	0.000	0.000	0.000	0.000
246	A	258	GLY	0	0.046	0.023	41.189	-0.072	-0.072	0.000	0.000	0.000	0.000
247	A	259	ARG	1	0.853	0.911	43.626	6.402	6.402	0.000	0.000	0.000	0.000
248	A	260	HIS	0	0.048	0.027	46.930	0.137	0.137	0.000	0.000	0.000	0.000
249	A	261	PRO	0	-0.005	-0.009	48.820	0.033	0.033	0.000	0.000	0.000	0.000
250	A	262	GLY	0	0.016	0.008	52.029	0.125	0.125	0.000	0.000	0.000	0.000
251	A	263	TYR	0	-0.072	-0.041	44.758	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	264	GLY	0	0.088	0.051	51.507	0.079	0.079	0.000	0.000	0.000	0.000
253	A	265	ASP	-1	-0.895	-0.966	51.831	-5.987	-5.987	0.000	0.000	0.000	0.000
254	A	266	ASN	0	-0.067	-0.020	51.451	-0.055	-0.055	0.000	0.000	0.000	0.000
255	A	267	VAL	0	-0.014	0.001	46.481	-0.136	-0.136	0.000	0.000	0.000	0.000
256	A	268	ILE	0	0.014	0.019	43.946	0.056	0.056	0.000	0.000	0.000	0.000
257	A	269	VAL	0	-0.025	-0.016	42.320	-0.119	-0.119	0.000	0.000	0.000	0.000
258	A	270	TYR	0	-0.032	-0.032	38.652	-0.017	-0.017	0.000	0.000	0.000	0.000
259	A	271	GLY	0	0.024	0.006	37.298	-0.019	-0.019	0.000	0.000	0.000	0.000
260	A	272	GLU	-1	-0.875	-0.938	30.870	-10.345	-10.345	0.000	0.000	0.000	0.000
261	A	273	MET	0	0.007	0.029	32.438	-0.032	-0.032	0.000	0.000	0.000	0.000
262	A	274	LYN	0	-0.017	-0.010	23.207	-0.100	-0.100	0.000	0.000	0.000	0.000
263	A	275	HIS	0	0.076	0.020	25.410	0.397	0.397	0.000	0.000	0.000	0.000
264	A	276	ALA	0	0.026	0.012	26.323	0.289	0.289	0.000	0.000	0.000	0.000
265	A	277	GLN	0	0.037	0.029	28.265	0.012	0.012	0.000	0.000	0.000	0.000
266	A	278	THR	0	-0.041	-0.042	30.820	0.325	0.325	0.000	0.000	0.000	0.000
267	A	279	ILE	0	-0.002	0.002	29.110	0.277	0.277	0.000	0.000	0.000	0.000
268	A	280	GLY	0	0.064	0.054	32.760	0.207	0.207	0.000	0.000	0.000	0.000
269	A	281	TYR	0	0.001	-0.018	35.795	0.145	0.145	0.000	0.000	0.000	0.000
270	A	282	ILE	0	-0.008	0.007	33.119	0.212	0.212	0.000	0.000	0.000	0.000
271	A	283	LYS	1	0.838	0.930	34.803	8.901	8.901	0.000	0.000	0.000	0.000
272	A	284	HIS	0	0.010	-0.001	37.333	0.317	0.317	0.000	0.000	0.000	0.000
273	A	285	ALA	0	-0.009	0.028	40.337	0.208	0.208	0.000	0.000	0.000	0.000
274	A	286	ARG	1	0.865	0.913	42.274	6.288	6.288	0.000	0.000	0.000	0.000
275	A	287	PHE	0	0.003	-0.016	43.444	0.010	0.010	0.000	0.000	0.000	0.000
276	A	288	GLY	0	0.050	0.021	40.384	-0.060	-0.060	0.000	0.000	0.000	0.000
277	A	289	ILE	0	-0.004	0.003	40.887	0.131	0.131	0.000	0.000	0.000	0.000
278	A	290	ALA	0	-0.029	-0.026	38.836	-0.264	-0.264	0.000	0.000	0.000	0.000
279	A	291	PRO	0	-0.003	0.016	39.892	0.056	0.056	0.000	0.000	0.000	0.000
280	A	292	TYR	0	0.000	-0.016	36.425	-0.177	-0.177	0.000	0.000	0.000	0.000
281	A	293	ALA	0	0.020	0.006	41.830	0.142	0.142	0.000	0.000	0.000	0.000
282	A	294	SER	0	-0.012	-0.015	42.538	0.203	0.203	0.000	0.000	0.000	0.000
283	A	295	GLU	-1	-0.773	-0.911	43.011	-6.982	-6.982	0.000	0.000	0.000	0.000
284	A	296	GLN	0	-0.074	-0.021	43.032	0.067	0.067	0.000	0.000	0.000	0.000
285	A	297	VAL	0	-0.021	-0.016	38.744	-0.213	-0.213	0.000	0.000	0.000	0.000
286	A	298	PRO	0	-0.002	0.019	35.288	0.162	0.162	0.000	0.000	0.000	0.000
287	A	299	VAL	0	0.088	0.018	38.333	-0.034	-0.034	0.000	0.000	0.000	0.000
288	A	300	TYR	0	-0.021	-0.047	32.214	0.037	0.037	0.000	0.000	0.000	0.000
289	A	301	LEU	0	0.010	0.013	34.171	-0.222	-0.222	0.000	0.000	0.000	0.000
290	A	302	ALA	0	0.005	0.011	35.308	-0.121	-0.121	0.000	0.000	0.000	0.000
291	A	303	ASP	-1	-0.788	-0.834	32.650	-9.065	-9.065	0.000	0.000	0.000	0.000
292	A	304	SER	0	0.000	-0.010	30.195	-0.169	-0.169	0.000	0.000	0.000	0.000
293	A	305	SER	0	-0.002	-0.001	30.599	-0.311	-0.311	0.000	0.000	0.000	0.000
294	A	306	MET	0	0.029	0.005	25.219	-0.055	-0.055	0.000	0.000	0.000	0.000
295	A	307	LYS	1	0.837	0.925	30.549	8.803	8.803	0.000	0.000	0.000	0.000
296	A	308	LEU	0	0.031	0.014	33.404	0.110	0.110	0.000	0.000	0.000	0.000
297	A	309	LEU	0	0.026	0.026	28.340	0.142	0.142	0.000	0.000	0.000	0.000
298	A	310	GLN	0	-0.024	-0.018	28.616	-0.064	-0.064	0.000	0.000	0.000	0.000
299	A	311	TYR	0	-0.039	-0.051	32.431	0.040	0.040	0.000	0.000	0.000	0.000
300	A	312	ASP	-1	-0.737	-0.856	34.592	-8.496	-8.496	0.000	0.000	0.000	0.000
301	A	313	PHE	0	-0.030	-0.010	29.668	0.090	0.090	0.000	0.000	0.000	0.000
302	A	314	PHE	0	-0.038	-0.037	32.280	0.089	0.089	0.000	0.000	0.000	0.000
303	A	315	GLY	0	-0.014	-0.006	36.360	0.221	0.221	0.000	0.000	0.000	0.000
304	A	316	LEU	0	-0.094	-0.025	38.566	0.225	0.225	0.000	0.000	0.000	0.000
305	A	317	PRO	0	0.017	0.016	40.397	-0.105	-0.105	0.000	0.000	0.000	0.000
306	A	318	ALA	0	-0.007	-0.004	40.459	-0.060	-0.060	0.000	0.000	0.000	0.000
307	A	319	VAL	0	0.022	0.020	42.555	0.130	0.130	0.000	0.000	0.000	0.000
308	A	320	CYS	0	-0.059	-0.036	41.755	-0.211	-0.211	0.000	0.000	0.000	0.000
309	A	321	PRO	0	0.050	0.037	42.502	0.130	0.130	0.000	0.000	0.000	0.000
310	A	322	ASN	0	0.062	0.017	44.267	-0.138	-0.138	0.000	0.000	0.000	0.000
311	A	323	ALA	0	-0.038	-0.012	43.181	-0.079	-0.079	0.000	0.000	0.000	0.000
312	A	324	VAL	0	-0.066	-0.036	39.290	-0.208	-0.208	0.000	0.000	0.000	0.000
313	A	325	VAL	0	0.008	0.005	40.286	-0.181	-0.181	0.000	0.000	0.000	0.000
314	A	326	GLY	0	0.021	-0.003	40.558	-0.150	-0.150	0.000	0.000	0.000	0.000
315	A	327	PRO	0	-0.022	-0.003	38.406	0.208	0.208	0.000	0.000	0.000	0.000
316	A	328	TYR	0	-0.060	-0.065	35.232	-0.243	-0.243	0.000	0.000	0.000	0.000
317	A	329	LYS	1	0.937	0.981	41.301	7.175	7.175	0.000	0.000	0.000	0.000
318	A	330	SER	0	-0.005	-0.015	42.215	-0.110	-0.110	0.000	0.000	0.000	0.000
319	A	331	ARG	1	0.782	0.899	36.310	8.248	8.248	0.000	0.000	0.000	0.000
320	A	332	PHE	0	-0.001	-0.003	43.930	0.106	0.106	0.000	0.000	0.000	0.000
321	A	333	GLY	0	0.042	0.014	46.739	-0.071	-0.071	0.000	0.000	0.000	0.000
322	A	334	TYR	0	0.006	0.011	45.353	0.098	0.098	0.000	0.000	0.000	0.000
323	A	335	THR	0	0.012	-0.002	48.398	-0.104	-0.104	0.000	0.000	0.000	0.000
324	A	336	PRO	0	-0.001	-0.011	46.454	0.099	0.099	0.000	0.000	0.000	0.000
325	A	337	GLY	0	0.038	0.035	49.219	0.061	0.061	0.000	0.000	0.000	0.000
326	A	338	ASN	0	-0.037	-0.007	52.190	0.142	0.142	0.000	0.000	0.000	0.000
327	A	339	ALA	0	0.069	0.023	53.910	-0.062	-0.062	0.000	0.000	0.000	0.000
328	A	340	ASP	-1	-0.869	-0.938	55.228	-5.483	-5.483	0.000	0.000	0.000	0.000
329	A	341	SER	0	-0.028	-0.018	52.833	-0.074	-0.074	0.000	0.000	0.000	0.000
330	A	342	VAL	0	-0.009	-0.006	49.963	-0.087	-0.087	0.000	0.000	0.000	0.000
331	A	343	ILE	0	0.008	-0.002	51.725	-0.064	-0.064	0.000	0.000	0.000	0.000
332	A	344	ALA	0	0.011	0.017	54.133	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	345	ALA	0	0.014	0.013	49.013	-0.016	-0.016	0.000	0.000	0.000	0.000
334	A	346	ILE	0	-0.021	-0.015	48.947	-0.096	-0.096	0.000	0.000	0.000	0.000
335	A	347	THR	0	-0.031	-0.025	50.589	0.016	0.016	0.000	0.000	0.000	0.000
336	A	348	GLN	0	-0.024	-0.017	50.940	-0.040	-0.040	0.000	0.000	0.000	0.000
337	A	349	ALA	0	-0.020	-0.010	46.751	-0.045	-0.045	0.000	0.000	0.000	0.000
338	A	350	LEU	0	-0.078	-0.027	48.247	-0.092	-0.092	0.000	0.000	0.000	0.000
339	A	351	GLU	-1	-0.868	-0.934	50.404	-5.909	-5.909	0.000	0.000	0.000	0.000
340	A	352	ALA	0	-0.062	-0.005	47.222	0.020	0.020	0.000	0.000	0.000	0.000
341	A	353	PRO	0	-0.012	-0.005	47.242	-0.066	-0.066	0.000	0.000	0.000	0.000
342	A	354	ARG	1	0.830	0.914	39.425	7.555	7.555	0.000	0.000	0.000	0.000
343	A	355	VAL	0	-0.020	-0.017	41.889	0.038	0.038	0.000	0.000	0.000	0.000
344	A	356	ARG	1	0.862	0.919	33.433	8.738	8.738	0.000	0.000	0.000	0.000
345	A	357	TYR	0	0.014	-0.011	38.247	0.004	0.004	0.000	0.000	0.000	0.000
346	A	358	ARG	1	0.848	0.935	32.454	9.395	9.395	0.000	0.000	0.000	0.000
347	A	359	GLN	0	0.016	0.010	30.155	-0.329	-0.329	0.000	0.000	0.000	0.000
348	A	360	CYS	0	-0.035	-0.018	29.402	-0.095	-0.095	0.000	0.000	0.000	0.000
349	A	361	LEU	0	0.037	0.033	24.741	-0.072	-0.072	0.000	0.000	0.000	0.000
350	A	362	ASN	0	0.045	0.013	21.355	-0.665	-0.665	0.000	0.000	0.000	0.000
351	A	363	TRP	0	0.075	0.033	19.291	-0.428	-0.428	0.000	0.000	0.000	0.000
352	A	364	SER	0	0.031	0.050	17.389	-1.089	-1.089	0.000	0.000	0.000	0.000
353	A	365	ASP	-1	-0.823	-0.907	18.353	-13.597	-13.597	0.000	0.000	0.000	0.000
354	A	366	THR	0	-0.067	-0.053	20.935	0.180	0.180	0.000	0.000	0.000	0.000
355	A	367	THR	0	-0.017	-0.039	14.823	-0.207	-0.207	0.000	0.000	0.000	0.000
356	A	368	ASP	-1	-0.845	-0.906	15.924	-17.830	-17.830	0.000	0.000	0.000	0.000
357	A	369	ARG	1	0.844	0.929	17.376	12.327	12.327	0.000	0.000	0.000	0.000
358	A	370	VAL	0	-0.030	-0.017	17.388	0.274	0.274	0.000	0.000	0.000	0.000
359	A	371	LEU	0	-0.037	-0.006	12.328	-0.248	-0.248	0.000	0.000	0.000	0.000
360	A	372	ASP	-1	-0.849	-0.927	14.266	-17.943	-17.943	0.000	0.000	0.000	0.000
361	A	373	PRO	0	0.036	0.036	17.343	0.515	0.515	0.000	0.000	0.000	0.000
362	A	374	ARG	1	0.821	0.887	20.041	13.852	13.852	0.000	0.000	0.000	0.000
363	A	375	ALA	0	-0.011	0.004	19.222	0.448	0.448	0.000	0.000	0.000	0.000
364	A	376	TYR	0	-0.033	-0.005	18.843	0.433	0.433	0.000	0.000	0.000	0.000
365	A	377	PRO	0	0.039	0.015	24.033	0.098	0.098	0.000	0.000	0.000	0.000
366	A	378	GLU	-1	-0.800	-0.907	26.376	-10.897	-10.897	0.000	0.000	0.000	0.000
367	A	379	THR	0	-0.037	-0.020	24.023	0.096	0.096	0.000	0.000	0.000	0.000
368	A	380	ARG	1	0.903	0.968	25.150	10.821	10.821	0.000	0.000	0.000	0.000
369	A	381	LEU	0	0.012	0.012	28.580	0.279	0.279	0.000	0.000	0.000	0.000
370	A	382	TYR	0	-0.019	-0.003	30.580	0.492	0.492	0.000	0.000	0.000	0.000
371	A	383	PRO	0	-0.009	-0.023	31.511	-0.183	-0.183	0.000	0.000	0.000	0.000
372	A	384	HIS	0	0.020	0.014	30.035	-0.244	-0.244	0.000	0.000	0.000	0.000
373	A	385	PRO	0	-0.005	0.015	26.941	0.187	0.187	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ARG)