FMO DATABASE

FMODB ID: YQG12

Calculation Name: 5R7Z-A-Xray108

Preferred Name:

Target Type:

Ligand Name: ~{n}-[2-(5-fluoranyl-1~{h}-indol-3-yl)ethyl]ethanamide

ligand 3-letter code: HWH

PDB ID: 5R7Z

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of the main chain for receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	312
LigandResidueName	HWH
LigandFragmentNumber	312
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4339790.951677
FMO2-HF: Nuclear repulsion	4217376.899488
FMO2-HF: Total energy	-122414.052189
FMO2-MP2: Total energy	-122759.190658

3D Structure

Snapshot

Ligand structure

HWH

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.
-61.863	-38.357	38.456	-15.168	-46.789	0.009

Interactive mode: IFIE and PIEDA for fragment #312(A:1001:HWH )

Summations of interaction energy for fragment #312(A:1001:HWH )

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.
-61.863	-38.357	38.456	-15.168	-46.789	-0.009

Interaction energy analysis for fragmet #312(A:1001:HWH )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.012

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].
1	A	1	SER	0	-0.022	-0.013	39.997	0.004	0.004	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.040	-0.006	37.410	-0.004	-0.004	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.001	-0.013	30.367	0.001	0.001	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.949	0.964	29.792	0.207	0.207	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.895	0.954	23.054	0.314	0.314	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.018	0.002	27.320	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.024	0.025	23.692	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.002	-0.019	23.902	0.022	0.022	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.008	0.001	25.470	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.021	-0.021	23.154	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.035	0.035	24.142	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.859	0.924	25.819	0.142	0.142	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.029	0.017	19.300	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.820	-0.905	21.181	-0.287	-0.287	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.093	-0.038	22.243	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.025	-0.010	20.569	0.023	0.023	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.049	0.028	15.040	0.014	0.014	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	-0.005	16.344	0.009	0.009	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.007	0.005	14.871	-0.071	-0.071	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.012	-0.016	12.057	0.076	0.076	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.013	-0.020	12.118	-0.099	-0.099	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.041	-0.004	11.075	0.158	0.158	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.002	-0.001	11.858	-0.114	-0.114	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.002	-0.011	10.910	0.084	0.084	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.048	0.002	6.823	-0.175	-0.175	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.025	0.010	9.976	0.265	0.265	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.040	-0.008	6.004	-0.259	-0.259	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.062	-0.035	10.010	0.184	0.184	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.041	0.009	11.281	0.049	0.049	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.014	-0.010	13.927	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.026	-0.021	16.691	0.027	0.027	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.002	0.001	19.455	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.778	-0.880	22.196	-0.061	-0.061	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.862	-0.902	24.385	-0.071	-0.071	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.007	0.004	18.411	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.012	-0.009	15.360	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.014	0.013	14.014	0.036	0.036	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.026	0.004	10.024	-0.090	-0.090	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.045	0.030	5.559	0.116	0.116	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.816	0.883	6.827	-1.667	-1.667	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.046	-0.041	2.554	-5.501	-2.944	2.039	-1.235	-3.360	0.005
42	A	42	VAL	0	0.025	0.007	5.013	-0.877	-0.793	0.000	-0.002	-0.082	0.000
43	A	43	ILE	0	-0.052	-0.038	7.415	-0.115	-0.115	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.077	-0.020	5.593	0.249	0.249	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.012	-0.019	7.424	-0.476	-0.476	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.021	-0.021	5.630	-0.351	-0.351	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.962	-0.979	6.386	0.033	0.033	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.776	-0.865	8.217	0.095	0.095	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.028	-0.001	2.627	-3.272	-2.052	5.699	-1.377	-5.542	0.013
50	A	50	LEU	0	0.010	0.025	5.628	1.331	1.331	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.068	-0.041	7.566	0.360	0.360	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.011	0.037	6.408	-0.235	-0.235	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.008	-0.014	9.728	0.092	0.092	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.005	-0.043	4.671	-0.596	-0.472	0.000	-0.004	-0.120	0.000
55	A	55	GLU	-1	-0.846	-0.933	11.247	0.174	0.174	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.899	-0.931	14.835	0.226	0.226	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.061	-0.048	9.887	-0.064	-0.064	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.000	-0.006	13.175	-0.086	-0.086	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.003	0.017	14.846	-0.048	-0.048	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.849	0.930	16.491	-0.087	-0.087	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.868	0.952	12.259	0.224	0.224	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.025	0.010	17.183	0.035	0.035	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.032	0.017	18.714	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.028	0.011	19.632	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.047	-0.024	16.688	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.000	0.001	12.344	-0.056	-0.056	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.001	0.002	16.151	0.035	0.035	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.048	0.031	16.342	-0.049	-0.049	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.033	-0.020	18.178	0.025	0.025	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.073	0.041	19.370	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.009	22.029	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.030	-0.019	22.865	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.006	0.006	24.898	0.011	0.011	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.015	-0.012	20.528	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.002	0.002	21.173	0.021	0.021	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.904	0.950	22.476	0.108	0.108	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.029	0.024	18.756	0.011	0.011	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.066	-0.047	22.010	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.010	-0.011	22.044	0.015	0.015	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.031	-0.018	16.312	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.014	0.007	17.238	0.014	0.014	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.011	0.023	11.694	0.049	0.049	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.026	0.027	13.501	-0.049	-0.049	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.031	-0.019	12.002	0.043	0.043	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.030	-0.031	6.536	-0.117	-0.117	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.006	0.010	7.700	0.228	0.228	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.031	-0.019	10.351	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.889	0.947	12.748	-0.123	-0.123	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.004	-0.014	14.363	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.835	0.919	17.887	0.037	0.037	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.002	-0.007	20.628	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.872	-0.940	23.267	-0.106	-0.106	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.043	-0.020	25.903	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.021	-0.004	25.588	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.020	-0.033	23.128	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.012	0.000	25.980	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.896	0.953	26.256	0.209	0.209	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.001	0.008	24.921	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.057	-0.014	24.560	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.904	0.919	26.745	0.099	0.099	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.060	-0.061	21.829	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.861	0.911	23.573	0.104	0.104	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.002	0.006	18.594	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.007	-0.010	19.560	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.819	0.891	13.493	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.045	-0.019	17.196	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.041	0.009	18.870	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.029	0.015	18.194	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.003	-0.014	19.612	0.031	0.031	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.058	-0.027	21.159	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.014	-0.024	20.443	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.005	-0.001	14.792	0.031	0.031	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.005	0.005	20.283	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.016	0.015	14.846	0.026	0.026	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.003	0.015	17.386	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.064	0.052	15.062	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.049	-0.009	14.406	0.083	0.083	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.053	0.025	12.192	-0.155	-0.155	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.002	0.000	13.809	0.017	0.017	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.052	0.025	14.913	0.068	0.068	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.066	-0.024	16.633	0.076	0.076	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.001	-0.029	17.997	-0.057	-0.057	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.085	-0.032	17.800	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.029	0.004	19.574	0.029	0.029	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.020	-0.006	19.744	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.008	-0.007	15.194	0.011	0.011	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.033	0.032	20.463	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.013	0.004	16.848	-0.055	-0.055	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.025	0.010	18.003	0.062	0.062	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.009	0.027	13.574	-0.097	-0.097	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.705	0.804	14.258	0.455	0.455	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.033	0.007	16.177	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.056	0.000	12.706	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.033	-0.040	12.335	-0.068	-0.068	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.041	-0.018	8.796	-0.080	-0.080	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.004	-0.008	10.775	0.202	0.202	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.881	0.937	11.216	0.317	0.317	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.018	0.003	12.290	0.147	0.147	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.031	-0.021	13.421	-0.046	-0.046	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.023	-0.018	10.147	0.202	0.202	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.058	0.044	10.449	-0.241	-0.241	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.068	0.023	7.555	-0.358	-0.358	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.043	0.022	7.980	0.338	0.338	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.038	-0.024	9.700	0.251	0.251	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.038	-0.005	4.946	-0.152	-0.152	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.050	0.005	7.656	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.043	-0.020	10.117	0.049	0.049	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.016	-0.018	11.918	0.066	0.066	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.029	-0.030	14.449	-0.056	-0.056	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.026	-0.036	16.419	0.051	0.051	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.002	-0.010	19.841	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.035	-0.014	23.397	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.813	-0.893	26.588	-0.108	-0.108	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.024	0.014	29.691	0.009	0.009	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.860	-0.923	30.643	-0.110	-0.110	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.023	0.004	26.584	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.011	-0.001	21.963	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.020	-0.001	22.707	0.020	0.020	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.040	0.003	17.351	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.024	0.019	16.888	0.022	0.022	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.025	0.016	9.565	0.051	0.051	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.011	0.038	9.127	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.050	0.021	8.170	0.523	0.523	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.042	-0.016	3.189	-0.232	0.609	0.035	-0.326	-0.550	0.002
165	A	165	MET	0	0.023	0.034	2.553	-4.847	-3.235	8.155	-2.551	-7.215	0.001
166	A	166	GLU	-1	-0.864	-0.908	3.838	-4.107	-3.232	0.011	-0.173	-0.713	0.001
167	A	167	LEU	0	-0.012	-0.014	2.260	-9.696	-7.515	4.352	-2.477	-4.056	-0.023
168	A	168	PRO	0	0.008	0.000	2.443	-3.551	-0.842	2.628	-0.983	-4.354	0.012
169	A	169	THR	0	-0.036	-0.021	3.411	0.333	0.376	0.040	0.188	-0.271	0.000
170	A	170	GLY	0	0.019	0.012	5.223	0.414	0.414	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.030	0.000	6.786	0.366	0.366	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.032	-0.027	6.533	-0.718	-0.718	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.064	0.025	5.630	0.283	0.283	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.025	-0.005	6.773	0.368	0.368	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.033	-0.003	7.461	-0.061	-0.061	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.701	-0.835	10.000	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.017	-0.015	12.331	0.086	0.086	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.953	-0.963	14.605	0.073	0.073	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.002	0.002	10.609	0.033	0.033	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.017	-0.018	10.173	0.196	0.196	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.052	0.017	4.079	-0.325	-0.116	0.000	-0.021	-0.188	0.000
182	A	182	TYR	0	-0.042	-0.019	10.004	-0.040	-0.040	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.027	0.001	10.647	-0.122	-0.122	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.057	-0.028	10.356	0.101	0.101	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.022	-0.010	5.755	-0.053	-0.053	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.029	0.007	5.647	0.563	0.563	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.727	-0.824	2.641	-2.777	0.148	1.412	-1.791	-2.545	0.011
188	A	188	ARG	1	0.897	0.941	3.084	-2.028	-1.089	0.160	0.339	-1.438	0.001
189	A	189	GLN	0	0.010	0.011	2.247	-19.425	-14.587	12.694	-6.166	-11.365	-0.013
190	A	190	THR	0	-0.003	-0.018	2.618	2.455	1.297	0.282	3.075	-2.199	0.000
191	A	191	ALA	0	0.008	-0.011	2.486	-7.391	-4.976	0.794	-1.409	-1.799	-0.018
192	A	192	GLN	0	0.013	0.020	2.738	-1.254	-0.162	0.155	-0.255	-0.992	-0.001
193	A	193	ALA	0	-0.006	-0.003	5.343	-0.235	-0.235	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.030	0.016	8.140	-0.114	-0.114	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.019	0.009	9.819	0.190	0.190	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.003	-0.010	13.555	-0.067	-0.067	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.805	-0.876	14.576	-0.488	-0.488	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.035	-0.043	16.370	0.012	0.012	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.019	-0.017	19.768	-0.037	-0.037	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.016	0.003	19.901	0.030	0.030	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.004	-0.034	23.644	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.018	0.008	26.700	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.014	-0.026	23.784	0.025	0.025	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.007	0.030	26.308	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.004	28.648	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.022	0.020	30.130	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.014	0.006	29.442	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.007	-0.009	31.446	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.020	-0.043	34.213	0.005	0.005	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.032	0.015	33.567	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.007	0.001	34.826	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.023	-0.004	36.547	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.052	-0.023	37.744	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.030	-0.030	37.339	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.014	-0.001	40.038	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.846	-0.916	36.949	-0.117	-0.117	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.950	0.951	39.274	0.076	0.076	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.039	-0.022	35.699	0.010	0.010	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.003	-0.003	37.184	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.004	0.007	39.499	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.015	0.004	40.332	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.919	0.949	43.250	0.042	0.042	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.035	-0.016	42.023	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.057	0.001	42.248	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.041	-0.047	37.704	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.020	0.014	39.811	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.085	0.034	34.551	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.002	0.001	35.321	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.827	-0.886	35.889	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.031	0.016	30.802	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.040	0.006	31.615	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.028	0.005	31.194	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.013	-0.006	32.026	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.009	-0.007	28.695	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.027	0.006	27.174	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.892	0.964	26.717	0.024	0.024	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.026	-0.023	27.083	0.009	0.009	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.040	-0.009	21.797	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.014	0.001	22.855	-0.031	-0.031	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.838	-0.882	21.947	-0.129	-0.129	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.021	-0.002	24.933	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.009	-0.002	28.138	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.031	-0.002	29.733	0.011	0.011	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.005	-0.031	32.411	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.850	-0.915	31.745	-0.052	-0.052	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.000	0.006	27.408	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.022	-0.012	32.197	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.849	-0.916	35.809	-0.052	-0.052	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.061	-0.029	30.593	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.033	-0.013	32.365	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.043	0.034	35.672	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.033	-0.035	37.480	0.002	0.002	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.012	0.019	34.228	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.036	-0.021	38.756	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.026	-0.014	40.944	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.044	-0.022	40.177	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.031	-0.033	40.343	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.002	0.011	43.423	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.010	0.008	40.920	0.003	0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.077	0.066	41.364	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.062	0.027	36.284	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.013	-0.012	37.899	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.800	-0.887	39.621	-0.049	-0.049	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.019	0.013	35.778	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.057	-0.035	35.109	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.018	0.018	35.933	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.003	-0.004	37.882	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.013	0.001	30.256	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.858	0.930	33.710	0.034	0.034	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.863	-0.946	35.141	-0.044	-0.044	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	0.005	33.225	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.054	-0.016	28.883	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.089	-0.044	32.102	0.006	0.006	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.086	-0.051	34.889	0.009	0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.050	0.040	32.519	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.023	-0.017	31.517	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.096	-0.042	34.362	0.004	0.004	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.009	0.003	34.168	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.867	0.952	35.161	0.072	0.072	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.001	-0.007	32.319	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.012	0.005	32.767	0.011	0.011	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.004	0.003	32.177	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.042	-0.014	31.844	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.011	-0.002	26.921	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.006	-0.008	28.594	0.016	0.016	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.018	-0.006	23.094	0.011	0.011	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.006	-0.020	27.265	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.812	-0.884	25.126	-0.288	-0.288	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.725	-0.810	21.810	-0.271	-0.271	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.793	-0.884	18.502	-0.458	-0.458	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.041	-0.025	23.214	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.017	-0.002	25.417	0.017	0.017	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.042	-0.005	27.727	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.017	0.014	28.700	0.004	0.004	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.748	-0.817	26.704	-0.200	-0.200	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.002	0.005	30.059	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.049	0.026	32.788	0.004	0.004	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.897	0.948	27.756	0.172	0.172	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.010	-0.007	30.643	0.006	0.006	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.068	-0.031	34.259	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.095	-0.047	37.165	0.009	0.009	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.026	-0.009	36.931	0.004	0.004	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.080	-0.050	34.076	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.912	-0.948	33.452	-0.135	-0.135	0.000	0.000	0.000	0.000
305	A	1101	HOH	0	-0.041	-0.046	16.104	-0.041	-0.041	0.000	0.000	0.000	0.000
306	A	1127	HOH	0	-0.020	-0.034	16.187	0.012	0.012	0.000	0.000	0.000	0.000
307	A	1129	HOH	0	-0.046	-0.034	42.793	0.001	0.001	0.000	0.000	0.000	0.000
308	A	1135	HOH	0	-0.024	-0.051	27.035	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	1163	HOH	0	0.011	-0.002	27.189	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	1164	HOH	0	-0.013	-0.016	26.943	0.001	0.001	0.000	0.000	0.000	0.000
311	A	1171	HOH	0	0.034	0.020	41.586	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #312(A:1001:HWH )