FMO DATABASE

FMODB ID: N3Q7Q

Calculation Name: 5REI-A-Xray170

Preferred Name:

Target Type:

Ligand Name: 4-[(3-chlorophenyl)methyl]morpholine

ligand 3-letter code: T1S

PDB ID: 5REI

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-02

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	360
LigandResidueName	T1S
LigandFragmentNumber	360
LigandCharge	T1S=1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4539732.976395
FMO2-HF: Nuclear repulsion	4413401.803829
FMO2-HF: Total energy	-126331.172566
FMO2-MP2: Total energy	-126685.325242

3D Structure

Snapshot

Ligand structure

T1S

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.
-179.266	-172.522	37.500	-18.836	-25.407	0.181

Interactive mode: IFIE and PIEDA for fragment #360(A:404:T1S )

Summations of interaction energy for fragment #360(A:404:T1S )

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.
-179.266	-172.522	37.5	-18.836	-25.407	-0.181

Interaction energy analysis for fragmet #360(A:404:T1S )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.819 / q_NPA : 0.903

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	0.024	0.007	34.408	0.022	0.022	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.053	-0.013	33.816	0.023	0.023	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.013	-0.004	25.649	-0.191	-0.191	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.947	0.956	27.986	9.074	9.074	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.926	0.975	22.078	10.978	10.978	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.023	0.006	23.394	0.111	0.111	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.018	0.011	19.741	-0.392	-0.392	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.003	-0.015	15.805	0.290	0.290	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.021	0.006	19.265	0.189	0.189	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.004	-0.036	18.691	-0.485	-0.485	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.030	0.033	19.234	-0.385	-0.385	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.933	0.956	16.823	14.192	14.192	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.047	0.035	14.208	-0.570	-0.570	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.792	-0.879	16.495	-12.034	-12.034	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.060	-0.017	19.885	0.172	0.172	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.044	-0.018	15.113	-0.381	-0.381	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.058	0.011	15.692	-0.914	-0.914	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.015	-0.006	17.910	0.676	0.676	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.007	-0.001	19.696	-0.156	-0.156	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.019	-0.021	18.038	-0.075	-0.075	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.019	0.010	21.407	0.252	0.252	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.031	-0.001	22.839	-0.104	-0.104	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.033	-0.011	24.890	0.160	0.160	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.009	-0.016	28.506	0.084	0.084	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.003	0.024	23.167	0.414	0.414	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.005	-0.008	23.931	-0.196	-0.196	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.070	-0.036	18.096	0.074	0.074	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.047	-0.017	17.537	0.542	0.542	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.028	0.006	15.411	-0.670	-0.670	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.009	-0.007	10.214	0.693	0.693	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.017	-0.016	13.703	-0.549	-0.549	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.006	0.003	10.167	0.686	0.686	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.787	-0.876	12.672	-22.978	-22.978	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.912	-0.944	14.251	-18.111	-18.111	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.007	0.000	10.804	0.166	0.166	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.000	-0.005	13.919	0.140	0.140	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.027	-0.013	8.420	-1.640	-1.640	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.013	-0.002	12.507	1.273	1.273	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.048	0.031	13.620	-1.202	-1.202	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.820	0.881	14.420	20.159	20.159	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.045	-0.029	16.489	1.093	1.093	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.019	0.009	18.716	0.826	0.826	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.066	-0.045	19.435	0.709	0.709	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.100	-0.038	22.054	0.270	0.270	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.028	0.016	24.265	0.209	0.209	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.016	-0.031	26.497	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.857	-0.937	27.532	-10.003	-10.003	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.819	-0.901	25.379	-11.503	-11.503	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.031	-0.004	20.385	-0.398	-0.398	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.007	0.032	24.094	-0.287	-0.287	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.082	-0.044	24.363	-0.503	-0.503	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.033	0.054	21.210	0.176	0.176	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.025	0.017	21.071	-0.862	-0.862	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.026	-0.042	17.367	0.257	0.257	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.892	-0.948	15.136	-17.904	-17.904	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.908	-0.961	18.778	-12.345	-12.345	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.065	-0.047	21.806	0.412	0.412	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.024	-0.008	16.562	0.362	0.362	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.001	0.018	20.876	0.270	0.270	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.869	0.942	23.004	11.370	11.370	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.904	0.970	22.120	12.366	12.366	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.000	-0.014	23.229	-0.116	-0.116	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.047	0.013	20.188	-0.559	-0.559	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.052	0.086	22.438	-0.330	-0.330	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.041	-0.020	24.731	0.276	0.276	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.034	0.022	20.370	0.017	0.017	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.017	0.018	23.205	0.054	0.054	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.051	0.042	20.372	-0.254	-0.254	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.046	-0.022	23.118	0.652	0.652	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.081	0.045	22.510	-0.387	-0.387	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.006	-0.001	23.887	0.379	0.379	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.013	0.002	26.655	-0.079	-0.079	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.041	-0.009	26.611	0.383	0.383	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.011	-0.004	26.672	-0.628	-0.628	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.014	0.006	21.013	0.124	0.124	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.929	0.974	24.126	11.056	11.056	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.021	0.018	19.165	-0.552	-0.552	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.049	-0.027	18.708	0.701	0.701	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.006	-0.004	17.135	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.020	0.029	15.580	-0.191	-0.191	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.014	-0.003	11.638	-0.512	-0.512	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.036	0.037	12.458	0.216	0.216	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.009	0.016	3.905	3.587	3.806	0.001	-0.023	-0.198	0.000
84	A	84	ASN	0	-0.051	-0.019	5.745	2.251	2.251	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.024	0.013	9.795	2.560	2.560	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.000	0.016	8.927	1.601	1.601	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.016	-0.011	11.898	-0.505	-0.505	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.892	0.950	6.519	33.737	33.737	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.007	-0.010	12.564	0.819	0.819	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.956	0.989	14.529	16.896	16.896	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.002	-0.001	15.888	1.108	1.108	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.885	-0.948	18.599	-12.886	-12.886	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.047	-0.028	20.818	0.543	0.543	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.024	-0.007	18.316	-0.620	-0.620	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.017	-0.030	17.329	1.764	1.764	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.017	0.005	19.607	-0.365	-0.365	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.913	0.958	20.680	12.241	12.241	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.019	0.016	14.742	-0.515	-0.515	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.047	-0.001	14.181	0.463	0.463	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.930	0.950	14.259	14.771	14.771	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.039	-0.032	8.369	-0.083	-0.083	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.948	0.967	6.666	23.981	23.981	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.009	0.018	2.858	2.449	2.727	1.697	-0.496	-1.479	0.001
104	A	104	VAL	0	-0.013	-0.019	3.586	-5.048	-4.331	1.056	-0.386	-1.387	-0.003
105	A	105	ARG	1	0.801	0.884	2.049	33.768	34.717	2.593	-0.660	-2.881	0.001
106	A	106	ILE	0	-0.046	-0.017	4.072	0.501	0.663	0.011	-0.033	-0.140	0.000
107	A	107	GLN	0	0.029	-0.003	7.565	0.105	0.105	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.025	0.009	10.133	0.555	0.555	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.022	0.004	13.220	0.197	0.197	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.050	-0.023	12.051	0.506	0.506	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.023	-0.031	14.199	-0.188	-0.188	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.009	-0.005	12.135	-1.055	-1.055	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.021	0.018	14.194	0.979	0.979	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.012	0.011	14.426	-1.122	-1.122	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.012	0.009	16.093	0.784	0.784	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.042	0.031	17.721	-0.537	-0.537	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.036	0.011	19.079	0.386	0.386	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.005	-0.032	20.980	-0.194	-0.194	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.006	0.000	23.548	0.090	0.090	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.030	0.012	20.867	0.219	0.219	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.051	-0.016	21.954	0.013	0.013	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.016	-0.020	21.008	-0.062	-0.062	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.050	-0.026	22.754	0.437	0.437	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.006	-0.001	22.922	0.467	0.467	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.020	-0.008	19.098	-0.553	-0.553	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.001	0.003	19.109	0.469	0.469	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.003	0.012	17.384	-0.706	-0.706	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.029	-0.001	16.053	0.715	0.715	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.031	0.010	16.043	-0.336	-0.336	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.025	0.026	10.317	0.383	0.383	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.742	0.848	14.124	12.928	12.928	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.033	0.005	15.224	-1.027	-1.027	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.024	0.028	16.258	-0.900	-0.900	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.016	-0.017	10.187	-0.484	-0.484	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.017	-0.010	13.692	-0.385	-0.385	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.016	-0.005	14.181	-0.321	-0.321	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.914	0.952	17.033	11.842	11.842	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.049	0.028	19.632	0.044	0.044	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.048	-0.033	20.376	0.580	0.580	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.001	-0.017	16.457	-0.369	-0.369	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.055	0.043	22.175	0.248	0.248	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.064	0.016	23.284	-0.688	-0.688	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.038	0.018	23.309	0.269	0.269	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.025	-0.016	20.230	-0.466	-0.466	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.031	0.004	17.387	-0.425	-0.425	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.049	0.003	14.251	0.348	0.348	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.037	-0.026	14.426	-0.241	-0.241	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.022	-0.014	10.905	-0.878	-0.878	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.016	-0.022	10.937	1.276	1.276	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.029	-0.040	10.005	-1.709	-1.709	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.024	0.000	10.760	2.132	2.132	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.043	-0.012	12.264	-1.083	-1.083	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.933	-0.951	14.583	-16.189	-16.189	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.067	0.029	16.085	-0.327	-0.327	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.891	-0.949	18.105	-15.357	-15.357	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.096	-0.038	12.379	-0.930	-0.930	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.004	-0.004	11.241	0.246	0.246	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.015	-0.001	8.051	-2.304	-2.304	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.050	0.015	7.015	1.641	1.641	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.030	0.019	5.462	-2.778	-2.631	0.000	-0.006	-0.142	0.000
161	A	161	TYR	0	-0.044	0.032	6.641	-1.243	-1.243	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.026	0.050	8.847	0.496	0.496	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.049	0.031	10.816	-0.982	-0.982	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.034	-0.016	11.099	1.134	1.134	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.029	0.027	15.750	0.609	0.609	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.893	-0.947	18.438	-11.622	-11.622	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.035	-0.013	18.904	0.165	0.165	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.020	-0.001	22.235	0.331	0.331	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.047	-0.026	23.935	0.262	0.262	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.024	0.019	24.831	0.166	0.166	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.039	-0.002	20.065	-0.041	-0.041	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.036	-0.016	17.755	-0.413	-0.413	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.036	0.010	14.712	-0.316	-0.316	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.031	0.000	12.392	0.599	0.599	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.037	-0.004	8.276	0.303	0.303	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.733	-0.860	3.023	-45.350	-43.427	0.337	-0.945	-1.315	-0.008
177	A	177	LEU	0	0.000	-0.029	3.985	1.370	1.675	0.011	-0.085	-0.231	0.000
178	A	178	GLU	-1	-0.861	-0.905	1.658	-143.266	-142.466	30.901	-15.333	-16.368	-0.164
179	A	179	GLY	0	0.020	-0.003	5.401	1.262	1.353	0.000	-0.007	-0.083	0.000
180	A	180	ASN	0	-0.012	-0.014	4.661	7.554	7.729	0.000	-0.008	-0.166	0.000
181	A	181	PHE	0	0.042	-0.001	6.838	-0.225	-0.225	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.087	-0.047	6.340	-2.445	-2.445	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.022	-0.010	9.531	1.604	1.604	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.059	-0.032	11.948	-1.009	-1.009	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.013	0.007	14.092	0.658	0.658	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.012	0.001	13.978	-1.255	-1.255	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.704	-0.823	15.749	-17.483	-17.483	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.874	0.921	17.307	12.634	12.634	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.011	0.005	20.930	-0.242	-0.242	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.027	-0.022	21.896	0.665	0.665	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.007	-0.005	24.170	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.005	-0.001	18.529	-0.804	-0.804	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.001	0.005	22.072	0.136	0.136	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.014	0.005	19.949	-0.488	-0.488	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.007	-0.009	19.926	0.469	0.469	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.003	-0.017	21.528	0.106	0.106	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.847	-0.916	21.209	-12.815	-12.815	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.073	-0.103	21.086	0.379	0.379	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.003	0.002	22.008	-0.240	-0.240	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.034	-0.008	18.465	-0.122	-0.122	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.009	-0.029	21.478	0.228	0.228	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.010	0.004	19.788	0.328	0.328	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.007	-0.004	18.538	0.086	0.086	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.000	0.024	22.705	0.333	0.333	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.014	-0.005	26.112	0.336	0.336	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.028	0.017	24.097	0.287	0.287	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.007	0.002	26.104	0.252	0.252	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.011	0.004	27.794	0.314	0.314	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.027	-0.041	28.570	0.201	0.201	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.041	0.015	28.151	0.232	0.232	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.009	0.011	30.238	0.231	0.231	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.000	0.002	33.328	0.274	0.274	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.060	-0.033	30.656	0.232	0.232	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.066	-0.052	31.540	0.221	0.221	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.031	-0.007	35.540	0.173	0.173	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.831	-0.905	36.160	-7.603	-7.603	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.932	0.947	37.087	7.331	7.331	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.050	-0.024	38.097	0.112	0.112	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.003	-0.001	34.858	0.126	0.126	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.015	0.006	36.574	-0.083	-0.083	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.008	0.014	38.663	0.203	0.203	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.907	0.942	41.575	6.261	6.261	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.040	-0.011	40.263	0.139	0.139	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.065	0.019	37.561	-0.185	-0.185	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.038	-0.037	34.183	0.086	0.086	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.006	0.022	34.854	-0.091	-0.091	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.104	0.040	27.335	0.017	0.017	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.004	-0.012	30.779	-0.381	-0.381	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.828	-0.883	32.198	-7.961	-7.961	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.033	0.012	27.833	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.052	0.011	27.007	-0.157	-0.157	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.061	-0.013	29.852	-0.127	-0.127	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.001	0.002	32.641	0.033	0.033	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.005	-0.009	27.418	0.009	0.009	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.010	0.013	28.229	-0.182	-0.182	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.904	0.969	29.254	7.751	7.751	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.031	-0.027	30.980	0.206	0.206	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.011	0.009	26.449	-0.229	-0.229	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.023	0.034	25.371	-0.208	-0.208	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.830	-0.811	19.638	-13.061	-13.061	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.005	0.019	21.815	0.369	0.369	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.000	0.017	22.639	-0.490	-0.490	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.041	-0.003	20.282	0.258	0.258	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.009	-0.030	23.399	0.408	0.408	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.841	-0.911	18.774	-14.087	-14.087	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.036	-0.007	18.412	0.427	0.427	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.004	-0.006	22.369	0.182	0.182	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.827	-0.898	23.362	-11.289	-11.289	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.040	-0.025	18.271	0.118	0.118	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.035	-0.017	22.705	0.090	0.090	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.040	0.032	25.759	0.421	0.421	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.035	-0.021	25.236	0.426	0.426	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.025	0.025	25.833	0.298	0.298	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.036	-0.005	29.466	0.407	0.407	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.031	-0.024	31.343	0.316	0.316	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.047	-0.025	30.477	0.476	0.476	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.047	-0.045	32.924	0.298	0.298	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.015	0.022	35.421	0.259	0.259	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.012	0.006	34.883	0.199	0.199	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.057	0.034	33.890	-0.317	-0.317	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.048	0.018	28.221	0.060	0.060	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.015	-0.018	31.416	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.815	-0.897	33.422	-7.710	-7.710	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.008	0.022	31.200	0.207	0.207	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.058	-0.032	30.286	-0.108	-0.108	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.012	0.015	32.342	0.048	0.048	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.007	-0.006	35.301	0.225	0.225	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.008	-0.002	28.805	0.092	0.092	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.889	0.941	33.342	7.734	7.734	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.913	-0.970	34.950	-7.126	-7.126	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.028	-0.006	34.311	0.132	0.132	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.049	-0.016	30.637	0.065	0.065	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.096	-0.048	34.862	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.038	-0.014	38.306	0.242	0.242	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.014	0.021	37.355	0.135	0.135	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.021	-0.009	35.440	0.038	0.038	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.039	-0.019	39.075	0.076	0.076	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.004	-0.001	41.442	0.138	0.138	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.902	0.969	40.800	6.899	6.899	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.000	-0.014	37.227	-0.120	-0.120	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.012	0.003	33.321	0.153	0.153	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.003	0.004	30.665	-0.224	-0.224	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.045	-0.013	32.863	-0.168	-0.168	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.017	0.000	30.965	0.074	0.074	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.004	-0.023	33.643	0.164	0.164	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.055	-0.021	29.104	0.112	0.112	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.006	-0.012	29.533	-0.035	-0.035	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.766	-0.820	26.508	-10.264	-10.264	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.742	-0.840	22.642	-11.891	-11.891	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.823	-0.913	20.496	-13.352	-13.352	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.034	-0.010	20.885	-0.196	-0.196	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.003	0.035	16.757	0.195	0.195	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.046	-0.004	20.017	0.363	0.363	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.022	0.014	17.015	0.370	0.370	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.742	-0.828	18.647	-13.768	-13.768	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.004	0.004	21.141	0.363	0.363	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.011	0.005	23.395	0.389	0.389	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.916	0.951	17.415	14.339	14.339	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.021	-0.004	23.541	0.660	0.660	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.075	-0.042	25.780	0.358	0.358	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.077	-0.018	26.052	0.301	0.301	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.010	0.012	27.243	0.203	0.203	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.080	-0.042	21.873	0.029	0.029	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.935	-0.961	22.424	-12.560	-12.560	0.000	0.000	0.000	0.000
305	A	502	HOH	0	-0.027	-0.072	24.678	-0.098	-0.098	0.000	0.000	0.000	0.000
306	A	507	HOH	0	-0.036	-0.054	25.686	-0.059	-0.059	0.000	0.000	0.000	0.000
307	A	521	HOH	0	0.018	-0.040	25.765	-0.120	-0.120	0.000	0.000	0.000	0.000
308	A	523	HOH	0	0.015	0.043	23.158	-0.022	-0.022	0.000	0.000	0.000	0.000
309	A	534	HOH	0	-0.010	-0.042	20.179	-0.144	-0.144	0.000	0.000	0.000	0.000
310	A	536	HOH	0	-0.013	-0.011	24.011	0.163	0.163	0.000	0.000	0.000	0.000
311	A	537	HOH	0	-0.021	-0.037	20.250	-0.164	-0.164	0.000	0.000	0.000	0.000
312	A	541	HOH	0	-0.008	-0.025	29.422	0.123	0.123	0.000	0.000	0.000	0.000
313	A	544	HOH	0	0.008	-0.006	24.341	0.013	0.013	0.000	0.000	0.000	0.000
314	A	554	HOH	0	0.012	0.015	17.561	0.345	0.345	0.000	0.000	0.000	0.000
315	A	557	HOH	0	-0.026	-0.032	16.565	-0.304	-0.304	0.000	0.000	0.000	0.000
316	A	561	HOH	0	-0.015	-0.020	36.796	0.010	0.010	0.000	0.000	0.000	0.000
317	A	573	HOH	0	-0.033	-0.032	12.122	0.238	0.238	0.000	0.000	0.000	0.000
318	A	574	HOH	0	-0.026	-0.026	15.419	0.306	0.306	0.000	0.000	0.000	0.000
319	A	578	HOH	0	-0.037	-0.045	24.529	0.055	0.055	0.000	0.000	0.000	0.000
320	A	590	HOH	0	-0.058	-0.053	18.531	0.324	0.324	0.000	0.000	0.000	0.000
321	A	591	HOH	0	0.003	-0.017	16.041	-0.381	-0.381	0.000	0.000	0.000	0.000
322	A	593	HOH	0	-0.006	-0.008	19.916	0.075	0.075	0.000	0.000	0.000	0.000
323	A	594	HOH	0	0.006	0.012	2.928	-2.282	-1.304	0.893	-0.854	-1.017	-0.008
324	A	598	HOH	0	-0.015	-0.026	10.980	-0.661	-0.661	0.000	0.000	0.000	0.000
325	A	601	HOH	0	-0.034	-0.038	15.252	0.296	0.296	0.000	0.000	0.000	0.000
326	A	602	HOH	0	-0.002	-0.004	25.105	0.067	0.067	0.000	0.000	0.000	0.000
327	A	608	HOH	0	-0.047	-0.032	17.147	-0.148	-0.148	0.000	0.000	0.000	0.000
328	A	618	HOH	0	-0.015	-0.023	12.301	0.019	0.019	0.000	0.000	0.000	0.000
329	A	623	HOH	0	-0.008	-0.012	37.422	-0.034	-0.034	0.000	0.000	0.000	0.000
330	A	626	HOH	0	-0.025	-0.024	27.837	-0.066	-0.066	0.000	0.000	0.000	0.000
331	A	629	HOH	0	0.007	0.011	27.976	0.178	0.178	0.000	0.000	0.000	0.000
332	A	631	HOH	0	0.012	0.013	32.646	0.114	0.114	0.000	0.000	0.000	0.000
333	A	632	HOH	0	-0.006	0.003	22.567	0.170	0.170	0.000	0.000	0.000	0.000
334	A	635	HOH	0	-0.017	-0.034	24.350	-0.127	-0.127	0.000	0.000	0.000	0.000
335	A	639	HOH	0	-0.022	-0.017	21.815	0.238	0.238	0.000	0.000	0.000	0.000
336	A	641	HOH	0	-0.029	-0.019	18.143	0.026	0.026	0.000	0.000	0.000	0.000
337	A	646	HOH	0	-0.039	-0.044	25.014	-0.015	-0.015	0.000	0.000	0.000	0.000
338	A	654	HOH	0	0.014	0.006	10.329	-0.406	-0.406	0.000	0.000	0.000	0.000
339	A	660	HOH	0	-0.001	0.011	23.962	-0.234	-0.234	0.000	0.000	0.000	0.000
340	A	669	HOH	0	-0.009	-0.021	21.379	0.215	0.215	0.000	0.000	0.000	0.000
341	A	675	HOH	0	0.037	0.026	9.594	-0.662	-0.662	0.000	0.000	0.000	0.000
342	A	676	HOH	0	0.035	0.021	21.929	-0.253	-0.253	0.000	0.000	0.000	0.000
343	A	678	HOH	0	0.021	0.019	27.247	-0.049	-0.049	0.000	0.000	0.000	0.000
344	A	682	HOH	0	0.006	0.009	13.025	-0.568	-0.568	0.000	0.000	0.000	0.000
345	A	686	HOH	0	0.040	0.026	22.136	0.049	0.049	0.000	0.000	0.000	0.000
346	A	687	HOH	0	-0.040	-0.020	25.547	0.174	0.174	0.000	0.000	0.000	0.000
347	A	688	HOH	0	0.002	0.013	26.121	0.140	0.140	0.000	0.000	0.000	0.000
348	A	693	HOH	0	0.042	0.024	10.627	-0.180	-0.180	0.000	0.000	0.000	0.000
349	A	700	HOH	0	0.027	0.019	32.415	0.006	0.006	0.000	0.000	0.000	0.000
350	A	716	HOH	0	-0.033	-0.016	43.906	0.011	0.011	0.000	0.000	0.000	0.000
351	A	725	HOH	0	0.034	0.017	32.785	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	728	HOH	0	0.004	0.004	17.599	0.129	0.129	0.000	0.000	0.000	0.000
353	A	733	HOH	0	0.019	0.010	21.531	0.003	0.003	0.000	0.000	0.000	0.000
354	A	772	HOH	0	0.005	0.001	29.531	-0.027	-0.027	0.000	0.000	0.000	0.000
355	A	779	HOH	0	0.019	0.006	9.888	-0.313	-0.313	0.000	0.000	0.000	0.000
356	A	808	HOH	0	-0.035	-0.029	18.661	-0.298	-0.298	0.000	0.000	0.000	0.000
357	A	816	HOH	0	0.011	-0.004	25.855	-0.122	-0.122	0.000	0.000	0.000	0.000
358	A	825	HOH	0	-0.042	-0.033	35.897	-0.065	-0.065	0.000	0.000	0.000	0.000
359	A	828	HOH	0	-0.038	-0.036	30.027	0.072	0.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #360(A:404:T1S )