FMO DATABASE

FMODB ID: MMY2Z

Calculation Name: 5RED-A-Xray170

Preferred Name:

Target Type:

Ligand Name: 4-[2-(phenylsulfanyl)ethyl]morpholine

ligand 3-letter code: JJG

PDB ID: 5RED

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:

Apendix: None

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	339
LigandResidueName	JJG
LigandFragmentNumber	339
LigandCharge	JJG=1,CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4453804.334672
FMO2-HF: Nuclear repulsion	4329092.427976
FMO2-HF: Total energy	-124711.906695
FMO2-MP2: Total energy	-125062.042846

3D Structure

Snapshot

Ligand structure

JJG

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.
-171.190	-167.975	47.731	-17.275	-33.668	0.127

Interactive mode: IFIE and PIEDA for fragment #339(A:404:JJG )

Summations of interaction energy for fragment #339(A:404:JJG )

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.
-171.19	-167.975	47.731	-17.275	-33.668	-0.127

Interaction energy analysis for fragmet #339(A:404:JJG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.873 / q_NPA : 0.944

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	0.012	0.002	34.196	0.126	0.126	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.064	-0.023	33.264	0.025	0.025	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.029	0.002	24.826	-0.167	-0.167	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.932	0.957	27.439	9.162	9.162	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.942	0.978	21.250	11.129	11.129	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.018	0.007	22.906	0.128	0.128	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.018	0.013	19.426	-0.414	-0.414	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.004	-0.015	15.495	0.335	0.335	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.018	0.004	19.178	0.166	0.166	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.013	-0.023	18.402	-0.480	-0.480	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.020	0.028	18.788	-0.379	-0.379	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.942	0.968	16.600	14.363	14.363	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.048	0.039	13.693	-0.555	-0.555	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.830	-0.906	15.866	-12.190	-12.190	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.048	-0.013	19.083	0.200	0.200	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.051	-0.026	14.070	-0.296	-0.296	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.063	0.004	14.567	-0.935	-0.935	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.017	-0.008	16.421	0.747	0.747	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.003	-0.003	18.222	-0.221	-0.221	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.008	-0.011	16.408	-0.083	-0.083	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.008	-0.024	19.733	0.142	0.142	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.019	0.006	21.296	-0.061	-0.061	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.019	-0.005	23.291	0.143	0.143	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.003	-0.015	26.932	0.179	0.179	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.036	0.010	21.395	0.431	0.431	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.022	0.034	22.369	-0.278	-0.278	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.053	-0.022	16.558	0.121	0.121	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.052	-0.024	16.118	0.676	0.676	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.022	0.004	13.896	-0.726	-0.726	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.006	-0.005	8.907	0.767	0.767	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.013	-0.001	12.198	-0.626	-0.626	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.015	-0.004	8.963	0.639	0.639	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.790	-0.880	11.809	-22.637	-22.637	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.918	-0.949	14.059	-18.037	-18.037	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.026	-0.012	10.557	0.181	0.181	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.003	-0.003	13.042	0.136	0.136	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.023	-0.016	7.191	-1.753	-1.753	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.005	-0.009	10.855	1.347	1.347	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.049	0.030	11.952	-1.219	-1.219	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.787	0.856	13.129	20.400	20.400	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.051	-0.037	14.940	1.119	1.119	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.011	0.007	17.085	0.874	0.874	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.047	-0.040	18.774	0.724	0.724	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.098	-0.029	20.741	0.335	0.335	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.036	0.023	22.827	0.211	0.211	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.022	-0.020	25.638	-0.198	-0.198	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.974	-0.977	26.725	-9.586	-9.586	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.792	-0.902	24.297	-11.573	-11.573	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.014	-0.004	19.350	-0.449	-0.449	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.003	0.022	23.610	-0.296	-0.296	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.081	-0.048	24.502	-0.476	-0.476	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.029	0.050	20.743	0.165	0.165	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.030	0.022	21.170	-0.841	-0.841	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.030	-0.034	17.401	0.198	0.198	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.846	-0.910	14.866	-18.012	-18.012	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.866	-0.933	18.819	-12.419	-12.419	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.126	-0.078	21.693	0.488	0.488	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.000	-0.002	16.169	0.293	0.293	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.027	0.029	20.576	0.269	0.269	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.874	0.946	22.776	11.695	11.695	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.858	0.943	21.592	12.463	12.463	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.032	0.009	22.631	-0.115	-0.115	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.054	0.031	20.210	-0.655	-0.655	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.031	0.050	22.446	-0.322	-0.322	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.031	-0.010	24.283	0.266	0.266	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.000	0.003	19.015	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.009	0.011	22.060	0.045	0.045	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.027	0.023	18.890	-0.275	-0.275	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.029	-0.009	21.449	0.456	0.456	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.073	0.036	21.145	-0.398	-0.398	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.038	0.020	22.544	0.400	0.400	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.042	-0.032	25.418	-0.266	-0.266	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.013	0.015	25.164	0.352	0.352	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.041	-0.019	25.173	-0.694	-0.694	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.023	0.015	19.574	0.123	0.123	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.951	0.993	23.407	11.108	11.108	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.026	0.016	19.102	-0.511	-0.511	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.076	-0.055	18.728	0.606	0.606	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.026	-0.017	17.219	0.081	0.081	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.018	-0.019	15.593	-0.256	-0.256	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.018	0.001	11.589	-0.587	-0.587	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.038	0.045	12.150	-0.105	-0.105	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.017	0.004	3.210	3.220	3.574	0.016	-0.054	-0.315	0.000
84	A	84	ASN	0	-0.039	-0.018	5.942	2.137	2.137	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.001	0.002	9.673	2.773	2.773	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.003	0.008	7.233	1.715	1.715	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.008	-0.005	10.282	-0.245	-0.245	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.916	0.966	6.352	33.682	33.682	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.008	-0.010	12.263	0.967	0.967	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.972	1.000	14.673	17.105	17.105	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.004	-0.004	15.777	1.107	1.107	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.907	-0.965	18.517	-12.770	-12.770	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.037	-0.010	20.678	0.523	0.523	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.028	-0.005	17.620	-0.606	-0.606	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.019	-0.025	16.150	1.808	1.808	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.011	0.006	18.155	-0.351	-0.351	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.903	0.957	19.656	12.373	12.373	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.017	0.012	13.384	-0.536	-0.536	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.040	0.000	13.267	0.519	0.519	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.916	0.938	11.955	19.150	19.150	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.023	-0.026	7.055	-0.469	-0.469	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.927	0.958	6.130	22.975	22.975	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.029	0.002	2.178	1.401	-0.643	9.047	-2.151	-4.852	0.007
104	A	104	VAL	0	0.018	0.008	3.161	-5.345	-1.887	2.382	-1.446	-4.394	-0.002
105	A	105	ARG	1	0.818	0.884	2.103	31.051	30.864	5.944	-1.078	-4.678	-0.004
106	A	106	ILE	0	-0.041	-0.015	3.240	1.808	1.401	0.059	0.644	-0.296	0.000
107	A	107	GLN	0	0.049	0.013	6.868	0.075	0.075	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.020	0.007	9.591	0.533	0.533	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.027	-0.002	12.882	0.230	0.230	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.047	-0.022	10.541	0.562	0.562	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.048	-0.046	13.102	-0.264	-0.264	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.003	-0.006	11.408	-1.091	-1.091	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.007	-0.002	13.486	0.993	0.993	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.017	0.010	13.881	-1.139	-1.139	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.008	0.011	15.419	0.853	0.853	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.057	0.045	16.910	-0.538	-0.538	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.024	0.013	17.974	0.478	0.478	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.042	0.027	19.990	-0.217	-0.217	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.014	-0.002	22.250	0.114	0.114	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.030	0.013	19.544	0.223	0.223	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.059	-0.021	20.628	0.059	0.059	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.017	-0.018	20.114	-0.050	-0.050	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.082	-0.038	21.898	0.498	0.498	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	0.003	22.108	0.464	0.464	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.016	-0.006	18.652	-0.583	-0.583	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.009	0.003	17.968	0.492	0.492	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.033	0.039	16.824	-0.723	-0.723	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.009	0.002	14.706	0.447	0.447	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.018	-0.002	14.924	-0.560	-0.560	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.013	0.031	9.244	0.433	0.433	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.747	0.840	13.186	13.093	13.093	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.025	0.005	14.958	-1.029	-1.029	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.039	0.022	16.651	-0.860	-0.860	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.026	-0.034	10.548	-0.447	-0.447	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.022	-0.028	13.273	-0.420	-0.420	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.004	-0.010	12.982	-0.302	-0.302	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.933	0.961	15.929	12.058	12.058	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.027	0.023	18.484	0.113	0.113	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.053	-0.040	19.265	0.628	0.628	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.012	-0.020	15.428	-0.356	-0.356	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.063	0.047	21.172	0.300	0.300	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.058	0.023	22.283	-0.794	-0.794	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.041	0.014	22.004	0.287	0.287	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.024	-0.021	19.182	-0.463	-0.463	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.031	0.002	16.218	-0.468	-0.468	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.055	0.004	12.898	0.374	0.374	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.048	-0.029	13.147	-0.231	-0.231	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.016	-0.017	10.051	-0.959	-0.959	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.022	-0.017	10.339	1.438	1.438	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.026	-0.030	9.645	-1.837	-1.837	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.006	-0.010	10.476	2.089	2.089	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.020	12.639	-0.894	-0.894	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.940	-0.956	14.362	-15.952	-15.952	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.049	0.023	16.025	-0.122	-0.122	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.969	-0.989	17.350	-15.166	-15.166	0.000	0.000	0.000	0.000
156	A	156	CYM	-1	-0.875	-0.914	11.640	-22.106	-22.106	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.010	-0.010	11.005	0.296	0.296	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.006	0.003	8.399	-2.190	-2.190	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.039	0.006	6.394	1.382	1.382	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.006	0.004	5.007	-2.779	-2.779	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.036	0.009	5.713	-1.534	-1.534	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.033	0.050	7.948	0.576	0.576	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.040	0.022	9.787	-0.964	-0.964	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.026	-0.008	9.716	1.344	1.344	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.015	-0.002	14.596	0.595	0.595	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.863	-0.923	17.206	-11.920	-11.920	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.023	-0.008	18.201	0.205	0.205	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.016	-0.002	21.423	0.353	0.353	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.034	-0.020	23.251	0.241	0.241	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.026	0.020	23.706	0.215	0.215	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.052	-0.009	19.308	-0.055	-0.055	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.041	-0.021	16.365	-0.396	-0.396	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.049	0.019	13.781	-0.301	-0.301	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.026	-0.004	11.133	0.558	0.558	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.007	7.085	0.616	0.616	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.740	-0.856	2.214	-45.735	-44.237	1.439	-1.050	-1.887	-0.007
177	A	177	LEU	0	-0.004	-0.023	2.934	1.667	2.627	0.068	-0.274	-0.754	-0.001
178	A	178	GLU	-1	-0.908	-0.949	1.864	-117.598	-119.170	27.800	-11.143	-15.084	-0.117
179	A	179	GLY	0	0.010	0.002	3.958	2.481	2.632	0.004	-0.020	-0.135	0.000
180	A	180	ASN	0	0.003	-0.005	5.453	7.861	7.861	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.057	0.004	6.519	-0.583	-0.583	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.077	-0.032	5.060	-2.288	-2.205	0.000	-0.001	-0.082	0.000
183	A	183	GLY	0	0.045	0.012	9.404	1.574	1.574	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.043	-0.024	12.336	-0.981	-0.981	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.027	0.001	13.856	0.683	0.683	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.025	0.010	14.043	-1.213	-1.213	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.710	-0.809	14.974	-17.709	-17.709	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.888	0.933	16.849	12.647	12.647	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.010	0.005	20.566	-0.210	-0.210	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.044	-0.032	22.140	0.414	0.414	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.003	-0.010	23.376	-0.152	-0.152	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.032	0.027	18.335	-0.812	-0.812	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.011	-0.001	22.019	0.140	0.140	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.026	0.014	19.841	-0.471	-0.471	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.010	0.004	20.006	0.474	0.474	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.001	-0.010	21.774	0.028	0.028	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.857	-0.918	20.645	-12.970	-12.970	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.033	-0.056	21.187	0.345	0.345	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.003	0.002	21.721	-0.261	-0.261	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.031	-0.007	17.663	-0.106	-0.106	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.000	-0.038	20.898	0.221	0.221	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.009	0.001	18.748	0.342	0.342	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.008	0.000	17.567	0.091	0.091	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.002	0.022	21.687	0.336	0.336	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.015	-0.007	25.020	0.346	0.346	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.029	0.021	22.827	0.300	0.300	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.033	-0.025	24.818	0.294	0.294	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.020	0.011	26.602	0.329	0.329	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.028	-0.043	27.242	0.216	0.216	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.037	0.020	27.158	0.226	0.226	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.012	0.001	29.207	0.255	0.255	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.021	-0.007	32.297	0.272	0.272	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.060	-0.025	29.504	0.230	0.230	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.063	-0.050	30.827	0.256	0.256	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.013	0.000	34.645	0.178	0.178	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.825	-0.904	35.103	-7.645	-7.645	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.950	0.949	35.870	7.159	7.159	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.094	-0.056	37.238	0.148	0.148	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.010	0.006	33.547	0.133	0.133	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.011	0.010	35.293	-0.077	-0.077	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.006	0.014	37.627	0.209	0.209	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.918	0.949	40.338	6.283	6.283	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.047	-0.018	39.171	0.145	0.145	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.067	0.008	36.396	-0.192	-0.192	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.045	-0.040	33.169	0.081	0.081	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.004	0.015	33.752	-0.090	-0.090	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.077	0.034	26.048	0.022	0.022	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.012	-0.012	29.962	-0.390	-0.390	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.825	-0.873	31.794	-7.984	-7.984	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.031	0.010	27.089	0.020	0.020	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.051	0.012	26.247	-0.107	-0.107	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.054	-0.009	29.392	-0.098	-0.098	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.000	0.001	32.386	0.050	0.050	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.010	-0.005	26.945	0.013	0.013	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.018	0.012	28.102	-0.183	-0.183	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.908	0.968	29.089	7.810	7.810	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.039	-0.036	30.686	0.239	0.239	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.032	0.001	26.624	-0.325	-0.325	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.016	0.000	25.023	-0.188	-0.188	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.867	-0.887	19.428	-13.102	-13.102	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.002	0.017	21.559	0.399	0.399	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.031	-0.013	22.096	-0.459	-0.459	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.035	0.005	20.043	0.246	0.246	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.002	-0.026	22.818	0.406	0.406	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.828	-0.907	18.062	-14.232	-14.232	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.025	-0.014	17.507	0.439	0.439	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.010	-0.007	21.132	0.189	0.189	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.835	-0.907	22.002	-11.333	-11.333	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.041	-0.019	17.103	0.111	0.111	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.039	-0.023	21.235	0.115	0.115	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.046	0.038	24.325	0.428	0.428	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.032	-0.029	23.742	0.409	0.409	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.010	0.010	24.421	0.308	0.308	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.038	-0.008	27.916	0.385	0.385	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.019	-0.016	29.849	0.331	0.331	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.041	-0.015	28.889	0.440	0.440	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.045	-0.042	31.583	0.298	0.298	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.008	0.019	33.956	0.259	0.259	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.013	0.005	33.459	0.196	0.196	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.064	0.042	32.427	-0.335	-0.335	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.060	0.023	27.002	0.067	0.067	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.027	-0.027	30.148	-0.023	-0.023	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.794	-0.887	32.247	-7.756	-7.756	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.030	0.013	30.011	0.213	0.213	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.054	-0.027	29.243	-0.119	-0.119	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.004	0.016	31.317	0.062	0.062	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.018	-0.014	34.252	0.223	0.223	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.028	-0.008	28.038	0.097	0.097	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.885	0.932	32.470	7.788	7.788	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.933	-0.983	34.239	-7.156	-7.156	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.017	-0.001	33.321	0.128	0.128	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.059	-0.020	30.154	0.069	0.069	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.079	-0.037	34.369	-0.017	-0.017	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.026	-0.015	37.826	0.252	0.252	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.017	0.028	37.001	0.143	0.143	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.011	-0.011	33.050	0.119	0.119	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.039	-0.019	38.330	0.212	0.212	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.004	-0.001	40.482	0.137	0.137	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.884	0.963	39.965	6.971	6.971	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.010	-0.005	36.024	-0.095	-0.095	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.004	0.008	32.259	0.168	0.168	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.002	0.010	29.853	-0.213	-0.213	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.028	-0.011	31.961	-0.180	-0.180	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.042	-0.026	29.724	0.077	0.077	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.008	-0.008	32.517	0.174	0.174	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.045	-0.015	28.022	0.133	0.133	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.015	28.888	-0.017	-0.017	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.821	-0.893	25.454	-10.279	-10.279	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.737	-0.839	22.048	-12.002	-12.002	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.798	-0.901	19.365	-13.558	-13.558	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.041	-0.013	20.041	-0.185	-0.185	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.004	-0.016	15.487	0.462	0.462	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.041	-0.007	18.628	0.380	0.380	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.003	0.010	14.496	0.395	0.395	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.743	-0.823	17.961	-13.869	-13.869	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.010	0.001	20.276	0.392	0.392	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.019	0.008	22.450	0.412	0.412	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.933	0.970	16.551	14.532	14.532	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.017	-0.004	22.907	0.668	0.668	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.082	-0.044	25.334	0.349	0.349	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.079	-0.028	25.389	0.298	0.298	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.004	0.015	26.814	0.174	0.174	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.064	-0.036	21.390	0.034	0.034	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.939	-0.963	22.586	-12.513	-12.513	0.000	0.000	0.000	0.000
305	A	541	HOH	0	-0.058	-0.059	17.712	0.326	0.326	0.000	0.000	0.000	0.000
306	A	544	HOH	0	-0.012	-0.023	24.041	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	546	HOH	0	0.038	0.039	14.679	0.156	0.156	0.000	0.000	0.000	0.000
308	A	551	HOH	0	-0.011	-0.041	25.798	-0.202	-0.202	0.000	0.000	0.000	0.000
309	A	562	HOH	0	-0.073	-0.057	17.951	0.132	0.132	0.000	0.000	0.000	0.000
310	A	567	HOH	0	-0.001	-0.020	15.057	-0.409	-0.409	0.000	0.000	0.000	0.000
311	A	581	HOH	0	-0.029	-0.040	19.140	0.067	0.067	0.000	0.000	0.000	0.000
312	A	589	HOH	0	-0.052	-0.045	35.700	0.014	0.014	0.000	0.000	0.000	0.000
313	A	616	HOH	0	-0.020	-0.021	12.107	0.112	0.112	0.000	0.000	0.000	0.000
314	A	619	HOH	0	-0.011	-0.021	16.836	0.035	0.035	0.000	0.000	0.000	0.000
315	A	622	HOH	0	-0.008	-0.014	9.736	-0.739	-0.739	0.000	0.000	0.000	0.000
316	A	626	HOH	0	-0.027	-0.024	26.459	0.144	0.144	0.000	0.000	0.000	0.000
317	A	627	HOH	0	0.003	0.003	2.616	-3.579	-2.658	0.972	-0.702	-1.191	-0.003
318	A	631	HOH	0	-0.034	-0.037	13.939	0.316	0.316	0.000	0.000	0.000	0.000
319	A	636	HOH	0	-0.049	-0.029	16.027	-0.129	-0.129	0.000	0.000	0.000	0.000
320	A	637	HOH	0	-0.010	-0.016	11.840	-0.025	-0.025	0.000	0.000	0.000	0.000
321	A	639	HOH	0	-0.036	-0.025	27.200	0.062	0.062	0.000	0.000	0.000	0.000
322	A	658	HOH	0	-0.006	-0.013	20.722	0.236	0.236	0.000	0.000	0.000	0.000
323	A	664	HOH	0	-0.020	-0.020	23.108	0.107	0.107	0.000	0.000	0.000	0.000
324	A	667	HOH	0	-0.003	-0.015	23.182	-0.129	-0.129	0.000	0.000	0.000	0.000
325	A	669	HOH	0	0.001	0.000	21.989	0.163	0.163	0.000	0.000	0.000	0.000
326	A	672	HOH	0	0.019	0.012	20.744	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	673	HOH	0	0.014	0.011	10.676	-0.511	-0.511	0.000	0.000	0.000	0.000
328	A	687	HOH	0	-0.021	-0.015	20.649	0.268	0.268	0.000	0.000	0.000	0.000
329	A	694	HOH	0	0.006	-0.001	13.274	-0.679	-0.679	0.000	0.000	0.000	0.000
330	A	701	HOH	0	-0.005	-0.001	36.228	-0.043	-0.043	0.000	0.000	0.000	0.000
331	A	712	HOH	0	0.020	-0.002	14.137	0.179	0.179	0.000	0.000	0.000	0.000
332	A	715	HOH	0	0.022	0.019	24.128	-0.172	-0.172	0.000	0.000	0.000	0.000
333	A	721	HOH	0	0.033	0.020	24.641	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	726	HOH	0	0.006	0.007	29.085	-0.113	-0.113	0.000	0.000	0.000	0.000
335	A	741	HOH	0	0.019	0.009	31.293	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	747	HOH	0	0.025	0.015	31.893	0.012	0.012	0.000	0.000	0.000	0.000
337	A	778	HOH	0	-0.019	-0.008	20.227	0.214	0.214	0.000	0.000	0.000	0.000
338	A	880	HOH	0	0.029	0.014	30.028	0.038	0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #339(A:404:JJG )