FMO DATABASE

FMODB ID: N3GLQ

Calculation Name: 5RED-A-Xray108

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: 2020-04-16

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:

Apendix: None

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	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	-4453694.637481
FMO2-HF: Nuclear repulsion	4328981.549107
FMO2-HF: Total energy	-124713.088374
FMO2-MP2: Total energy	-125063.275198

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.
-176.300	-169.508	31.298	-12.291	-25.798	0.122

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.
-176.3	-169.508	31.298	-12.291	-25.798	-0.122

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 : 0.877 / q_NPA : 0.946

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	0.003	0.001	34.185	0.145	0.145	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.065	-0.027	33.268	0.022	0.022	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.009	-0.004	24.671	-0.169	-0.169	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.944	0.959	27.620	9.067	9.067	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.889	0.951	21.723	10.870	10.870	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.012	0.011	22.869	0.120	0.120	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.017	0.018	19.539	-0.406	-0.406	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.015	-0.005	15.356	0.311	0.311	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.008	-0.002	19.233	0.130	0.130	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.018	-0.022	18.656	-0.501	-0.501	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.031	0.029	19.067	-0.396	-0.396	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.867	0.933	16.637	14.809	14.809	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.046	0.033	13.947	-0.592	-0.592	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.828	-0.899	16.154	-12.310	-12.310	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.048	-0.013	19.369	0.188	0.188	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.049	-0.021	14.359	-0.271	-0.271	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.057	0.011	14.872	-0.950	-0.950	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.017	-0.007	16.854	0.743	0.743	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.020	-0.013	18.729	-0.177	-0.177	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.004	-0.012	16.925	-0.090	-0.090	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.006	-0.008	20.260	0.158	0.158	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.024	0.005	21.793	-0.081	-0.081	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.009	0.000	23.824	0.145	0.145	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.003	-0.010	27.491	0.200	0.200	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.044	0.002	21.965	0.422	0.422	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.023	0.016	22.965	-0.302	-0.302	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.041	-0.013	16.986	0.133	0.133	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.059	-0.035	16.727	0.681	0.681	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.028	0.010	14.429	-0.747	-0.747	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.004	-0.004	9.367	0.793	0.793	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.005	0.001	12.595	-0.588	-0.588	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.009	-0.003	9.394	0.734	0.734	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.777	-0.872	11.863	-22.988	-22.988	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.854	-0.902	14.190	-18.152	-18.152	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.003	0.001	10.443	0.146	0.146	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.002	-0.003	13.542	0.186	0.186	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.030	-0.022	7.416	-1.928	-1.928	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.013	-0.003	11.321	1.418	1.418	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.047	0.028	12.503	-1.286	-1.286	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.836	0.897	13.715	21.057	21.057	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.035	-0.038	15.474	1.018	1.018	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.018	0.008	17.651	0.931	0.931	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.048	-0.036	19.259	0.800	0.800	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.096	-0.039	21.327	0.393	0.393	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.021	-0.011	23.378	0.242	0.242	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.004	-0.026	26.201	-0.168	-0.168	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.962	-0.974	27.306	-9.599	-9.599	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.780	-0.871	24.902	-11.697	-11.697	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.008	0.003	19.885	-0.465	-0.465	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.010	0.026	24.102	-0.298	-0.298	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.076	-0.049	24.952	-0.287	-0.287	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.020	0.040	21.148	0.170	0.170	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.014	-0.011	20.981	-1.041	-1.041	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.028	-0.033	17.807	0.247	0.247	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.784	-0.867	15.057	-18.908	-18.908	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.834	-0.913	18.929	-12.495	-12.495	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.095	-0.058	22.162	0.497	0.497	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.013	0.004	16.643	0.315	0.315	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.008	0.020	20.827	0.266	0.266	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.846	0.929	22.754	12.011	12.011	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.833	0.938	21.672	13.021	13.021	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.023	0.009	22.616	-0.161	-0.161	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.036	0.014	19.892	-0.636	-0.636	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.041	0.034	21.999	-0.295	-0.295	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.044	-0.025	24.382	0.261	0.261	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.004	0.000	19.407	-0.045	-0.045	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.003	0.006	22.524	0.051	0.051	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.028	0.032	19.356	-0.284	-0.284	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.047	-0.022	21.901	0.584	0.584	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.066	0.035	21.490	-0.404	-0.404	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.039	0.021	22.948	0.405	0.405	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.024	-0.018	25.833	-0.239	-0.239	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.001	0.007	25.792	0.343	0.343	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.020	0.022	25.567	-0.743	-0.743	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.010	0.006	20.014	0.116	0.116	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.916	0.961	23.769	11.414	11.414	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.030	0.021	18.703	-0.528	-0.528	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.052	-0.037	18.297	0.671	0.671	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.007	-0.006	16.742	0.078	0.078	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.028	-0.017	15.133	-0.310	-0.310	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.017	0.007	11.175	-0.635	-0.635	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.005	0.013	12.530	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.029	0.005	3.647	4.678	5.031	0.002	-0.064	-0.291	0.000
84	A	84	ASN	0	-0.043	-0.026	6.107	2.311	2.311	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.022	0.006	10.045	2.704	2.704	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.002	0.005	7.642	1.724	1.724	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.021	-0.012	10.794	-0.340	-0.340	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.902	0.951	5.913	36.694	36.694	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.005	-0.011	12.145	0.991	0.991	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.847	0.923	13.979	18.438	18.438	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.009	-0.003	15.491	1.144	1.144	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.869	-0.938	18.333	-12.900	-12.900	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.043	-0.016	20.613	0.539	0.539	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.027	-0.004	17.933	-0.641	-0.641	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.014	-0.010	16.491	1.836	1.836	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.015	0.001	18.497	-0.350	-0.350	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.842	0.917	19.876	12.747	12.747	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.019	0.020	13.681	-0.573	-0.573	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.049	-0.010	13.667	0.517	0.517	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.901	0.897	13.139	16.767	16.767	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.038	-0.041	7.260	-0.491	-0.491	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.865	0.874	6.559	21.300	21.300	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.024	-0.004	2.316	0.233	1.008	3.063	-0.986	-2.852	0.004
104	A	104	VAL	0	0.019	0.011	3.184	-4.357	-1.309	1.833	-1.317	-3.564	0.001
105	A	105	ARG	1	0.814	0.886	2.244	29.874	30.362	4.707	-0.824	-4.370	-0.004
106	A	106	ILE	0	-0.038	-0.012	3.384	1.625	1.438	0.049	0.424	-0.286	0.000
107	A	107	GLN	0	0.053	0.016	6.883	-0.192	-0.192	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.018	0.009	9.532	0.518	0.518	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.030	0.003	12.901	0.248	0.248	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.050	-0.011	10.523	0.381	0.381	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.030	-0.035	13.100	-0.278	-0.278	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.008	0.007	11.493	-1.121	-1.121	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.018	0.012	13.594	1.076	1.076	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.008	0.002	14.145	-1.159	-1.159	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.006	0.010	15.845	0.850	0.850	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.062	0.054	17.389	-0.552	-0.552	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.041	-0.003	18.358	0.472	0.472	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.054	0.024	20.513	-0.207	-0.207	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.016	-0.008	22.836	0.036	0.036	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.039	0.018	20.053	0.223	0.223	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.057	-0.016	21.137	0.057	0.057	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.006	-0.022	20.516	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.089	-0.039	22.359	0.509	0.509	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.036	0.005	22.567	0.469	0.469	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.017	-0.007	18.844	-0.594	-0.594	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.001	0.006	18.276	0.484	0.484	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.025	0.024	17.042	-0.855	-0.855	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.052	-0.011	15.826	0.302	0.302	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.031	0.012	15.047	-0.568	-0.568	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.006	0.029	9.387	0.423	0.423	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.734	0.824	13.369	13.089	13.089	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.030	0.005	15.131	-1.003	-1.003	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.051	0.008	16.732	-0.820	-0.820	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.023	-0.033	10.248	-0.430	-0.430	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.020	-0.011	13.598	-0.417	-0.417	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.010	-0.010	13.346	-0.287	-0.287	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.891	0.944	16.248	12.112	12.112	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.001	0.004	18.853	0.100	0.100	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.022	-0.023	19.620	0.739	0.739	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.037	-0.029	15.786	-0.352	-0.352	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.069	0.053	21.599	0.290	0.290	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.060	0.025	22.871	-0.822	-0.822	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.042	0.016	22.604	0.291	0.291	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.026	-0.019	19.782	-0.482	-0.482	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.028	0.000	16.826	-0.463	-0.463	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.055	0.011	13.489	0.386	0.386	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.040	-0.016	13.705	-0.247	-0.247	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.022	-0.022	10.535	-0.971	-0.971	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.026	-0.024	10.716	1.451	1.451	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	-0.033	9.868	-1.858	-1.858	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.003	-0.017	10.831	2.000	2.000	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.055	-0.024	12.594	-0.949	-0.949	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.927	-0.952	14.325	-16.059	-16.059	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.059	0.027	16.106	-0.173	-0.173	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.876	-0.941	17.626	-15.364	-15.364	0.000	0.000	0.000	0.000
156	A	156	CYM	-1	-0.823	-0.817	12.579	-21.122	-21.122	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.011	-0.001	11.246	0.286	0.286	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.017	-0.003	8.341	-2.035	-2.035	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.048	0.007	6.736	1.391	1.391	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.004	0.017	5.172	-2.997	-2.997	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.012	0.019	6.024	-1.395	-1.395	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.028	0.043	8.322	0.514	0.514	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.030	0.011	10.362	-0.933	-0.933	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.018	-0.002	10.256	1.367	1.367	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.011	-0.001	15.114	0.597	0.597	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.853	-0.907	17.669	-11.967	-11.967	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.018	-0.005	18.493	0.192	0.192	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.016	-0.002	21.860	0.356	0.356	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.032	-0.021	23.701	0.253	0.253	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.022	0.019	24.131	0.217	0.217	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.044	-0.006	19.824	-0.057	-0.057	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.037	-0.033	16.886	-0.400	-0.400	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.049	0.019	14.197	-0.308	-0.308	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.021	-0.002	11.602	0.512	0.512	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.002	7.647	0.603	0.603	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.727	-0.842	2.641	-43.727	-42.706	0.219	-0.366	-0.874	-0.002
177	A	177	LEU	0	-0.001	-0.012	3.539	1.667	2.134	0.006	-0.094	-0.379	0.000
178	A	178	GLU	-1	-0.865	-0.930	2.158	-124.235	-124.142	21.350	-8.735	-12.708	-0.120
179	A	179	GLY	0	0.015	0.010	4.323	1.893	1.994	0.001	-0.015	-0.087	0.000
180	A	180	ASN	0	-0.031	-0.028	4.823	5.837	5.837	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.066	0.014	6.945	-0.389	-0.389	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.067	-0.023	5.307	-2.144	-2.144	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.049	0.015	9.734	1.544	1.544	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.048	-0.023	12.637	-1.000	-1.000	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.031	-0.001	14.308	0.656	0.656	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.030	0.017	14.440	-1.230	-1.230	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.701	-0.775	15.458	-18.156	-18.156	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.888	0.940	17.322	12.769	12.769	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.006	0.005	21.030	-0.212	-0.212	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.004	-0.014	22.602	0.444	0.444	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.015	-0.016	23.816	-0.155	-0.155	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.009	0.011	18.605	-0.840	-0.840	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.002	0.007	22.415	0.139	0.139	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.028	0.013	20.152	-0.474	-0.474	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.016	0.006	20.281	0.474	0.474	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.004	-0.008	22.023	0.022	0.022	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.823	-0.894	20.931	-12.824	-12.824	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.021	-0.036	21.191	0.366	0.366	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.014	-0.006	21.855	-0.276	-0.276	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.027	-0.008	17.951	-0.095	-0.095	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.008	-0.028	20.875	0.233	0.233	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.015	0.004	18.546	0.329	0.329	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.008	-0.002	17.612	0.041	0.041	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.013	0.029	21.619	0.314	0.314	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.005	24.929	0.341	0.341	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.027	0.022	22.641	0.300	0.300	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.031	-0.026	24.705	0.295	0.295	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.018	0.010	26.550	0.325	0.325	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.021	-0.041	26.943	0.201	0.201	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.037	0.021	27.074	0.227	0.227	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.025	-0.017	29.130	0.262	0.262	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.019	-0.003	32.243	0.274	0.274	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.052	-0.020	29.370	0.243	0.243	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.048	-0.031	30.975	0.278	0.278	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.020	-0.007	34.589	0.175	0.175	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.845	-0.922	35.237	-7.522	-7.522	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.964	0.965	35.805	7.172	7.172	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.045	-0.022	37.287	0.159	0.159	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.019	0.013	33.610	0.121	0.121	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.013	0.006	35.090	-0.083	-0.083	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.003	0.008	37.863	0.218	0.218	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.923	0.951	40.181	6.253	6.253	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.046	-0.020	39.137	0.140	0.140	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.057	-0.006	36.264	-0.188	-0.188	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.044	-0.045	32.970	0.045	0.045	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.026	0.014	33.499	-0.079	-0.079	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.069	0.033	25.740	0.016	0.016	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.014	0.001	29.754	-0.326	-0.326	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.823	-0.877	31.573	-7.928	-7.928	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.041	0.021	27.138	0.008	0.008	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.038	0.009	26.051	-0.131	-0.131	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.048	-0.008	29.235	-0.098	-0.098	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.000	0.000	32.253	0.048	0.048	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.015	-0.002	26.864	0.006	0.006	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.015	0.008	28.038	-0.193	-0.193	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.904	0.970	29.020	7.870	7.870	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.032	-0.032	30.656	0.217	0.217	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.045	-0.008	26.671	-0.302	-0.302	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.023	0.004	25.004	-0.248	-0.248	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.856	-0.893	19.115	-13.080	-13.080	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.006	0.005	21.576	0.377	0.377	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.018	-0.007	21.939	-0.465	-0.465	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.037	0.002	19.707	0.246	0.246	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.010	-0.022	22.563	0.396	0.396	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.850	-0.920	18.079	-13.813	-13.813	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.010	-0.001	17.226	0.481	0.481	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.005	0.001	20.882	0.187	0.187	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.847	-0.912	21.827	-11.041	-11.041	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.050	-0.021	16.818	0.108	0.108	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.033	-0.017	20.959	0.107	0.107	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.044	0.037	24.089	0.424	0.424	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.025	-0.026	23.429	0.397	0.397	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.011	0.012	24.138	0.296	0.296	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.042	-0.023	27.709	0.391	0.391	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.024	-0.015	29.591	0.327	0.327	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.041	-0.016	28.823	0.361	0.361	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.045	-0.047	31.516	0.293	0.293	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.004	0.017	33.730	0.258	0.258	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.019	0.004	33.312	0.195	0.195	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.073	0.065	32.205	-0.342	-0.342	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.057	0.022	26.686	0.060	0.060	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.013	-0.015	29.918	-0.027	-0.027	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.771	-0.866	32.021	-7.758	-7.758	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.030	0.010	29.766	0.197	0.197	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.062	-0.037	29.069	-0.128	-0.128	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.004	0.015	31.155	0.054	0.054	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.005	-0.011	34.000	0.222	0.222	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.020	-0.007	27.891	0.092	0.092	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.858	0.934	32.376	7.808	7.808	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.857	-0.943	34.138	-7.203	-7.203	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.003	0.013	33.380	0.131	0.131	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.066	-0.023	30.102	0.062	0.062	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.101	-0.046	34.339	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.071	-0.047	37.787	0.300	0.300	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.037	0.038	37.018	0.147	0.147	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.026	-0.016	32.978	0.107	0.107	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.065	-0.035	38.376	0.217	0.217	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.005	0.001	40.599	0.136	0.136	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.862	0.949	39.962	6.989	6.989	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.002	-0.014	36.101	-0.094	-0.094	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.002	0.015	32.424	0.149	0.149	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.013	0.001	29.918	-0.194	-0.194	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.010	0.006	32.044	-0.192	-0.192	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.038	-0.029	29.697	0.074	0.074	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.013	-0.003	32.640	0.173	0.173	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.026	-0.006	28.140	0.114	0.114	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.002	-0.017	28.883	-0.016	-0.016	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.783	-0.863	25.443	-10.383	-10.383	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.727	-0.817	22.123	-11.948	-11.948	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.771	-0.869	19.465	-13.659	-13.659	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.033	-0.013	20.109	-0.192	-0.192	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.008	0.002	15.406	0.449	0.449	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.049	-0.003	18.458	0.378	0.378	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.011	0.011	14.159	0.411	0.411	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.694	-0.769	17.926	-13.844	-13.844	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.006	0.004	20.217	0.392	0.392	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.045	0.023	22.269	0.410	0.410	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.909	0.978	16.530	14.440	14.440	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.002	-0.023	22.813	0.682	0.682	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.082	-0.042	25.293	0.403	0.403	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.091	-0.064	25.397	0.262	0.262	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.013	0.007	26.726	0.176	0.176	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.069	-0.039	21.486	0.032	0.032	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.931	-0.958	22.586	-12.447	-12.447	0.000	0.000	0.000	0.000
305	A	541	HOH	0	-0.059	-0.056	18.059	0.334	0.334	0.000	0.000	0.000	0.000
306	A	544	HOH	0	-0.013	-0.022	24.636	0.035	0.035	0.000	0.000	0.000	0.000
307	A	546	HOH	0	0.003	-0.010	15.003	-0.022	-0.022	0.000	0.000	0.000	0.000
308	A	551	HOH	0	-0.004	-0.022	25.088	-0.223	-0.223	0.000	0.000	0.000	0.000
309	A	562	HOH	0	-0.055	-0.046	17.477	0.069	0.069	0.000	0.000	0.000	0.000
310	A	567	HOH	0	-0.006	-0.026	15.561	-0.409	-0.409	0.000	0.000	0.000	0.000
311	A	581	HOH	0	-0.029	-0.042	19.142	0.045	0.045	0.000	0.000	0.000	0.000
312	A	589	HOH	0	-0.044	-0.034	35.380	0.013	0.013	0.000	0.000	0.000	0.000
313	A	616	HOH	0	-0.029	-0.034	13.118	0.118	0.118	0.000	0.000	0.000	0.000
314	A	619	HOH	0	-0.034	-0.041	17.134	0.079	0.079	0.000	0.000	0.000	0.000
315	A	622	HOH	0	-0.008	-0.002	9.871	-0.800	-0.800	0.000	0.000	0.000	0.000
316	A	626	HOH	0	-0.030	-0.029	26.071	0.152	0.152	0.000	0.000	0.000	0.000
317	A	627	HOH	0	-0.026	-0.036	3.073	-2.392	-1.759	0.068	-0.314	-0.387	-0.001
318	A	631	HOH	0	-0.041	-0.040	14.405	0.268	0.268	0.000	0.000	0.000	0.000
319	A	636	HOH	0	-0.059	-0.049	15.970	-0.212	-0.212	0.000	0.000	0.000	0.000
320	A	637	HOH	0	-0.016	-0.027	12.298	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	639	HOH	0	-0.009	-0.002	25.917	0.034	0.034	0.000	0.000	0.000	0.000
322	A	658	HOH	0	-0.010	-0.010	20.680	0.226	0.226	0.000	0.000	0.000	0.000
323	A	664	HOH	0	-0.024	-0.028	23.552	0.119	0.119	0.000	0.000	0.000	0.000
324	A	667	HOH	0	-0.025	-0.047	23.392	-0.128	-0.128	0.000	0.000	0.000	0.000
325	A	669	HOH	0	-0.013	-0.012	21.860	0.061	0.061	0.000	0.000	0.000	0.000
326	A	672	HOH	0	0.005	-0.003	20.639	0.005	0.005	0.000	0.000	0.000	0.000
327	A	673	HOH	0	0.004	-0.008	11.157	-0.688	-0.688	0.000	0.000	0.000	0.000
328	A	687	HOH	0	-0.005	-0.005	20.928	0.278	0.278	0.000	0.000	0.000	0.000
329	A	694	HOH	0	-0.001	-0.007	13.602	-0.704	-0.704	0.000	0.000	0.000	0.000
330	A	701	HOH	0	-0.022	-0.017	35.875	-0.037	-0.037	0.000	0.000	0.000	0.000
331	A	712	HOH	0	-0.010	-0.049	14.286	0.247	0.247	0.000	0.000	0.000	0.000
332	A	715	HOH	0	-0.019	-0.013	22.908	-0.087	-0.087	0.000	0.000	0.000	0.000
333	A	721	HOH	0	0.004	-0.004	23.853	-0.020	-0.020	0.000	0.000	0.000	0.000
334	A	726	HOH	0	-0.003	-0.008	29.368	-0.105	-0.105	0.000	0.000	0.000	0.000
335	A	741	HOH	0	0.014	-0.001	31.199	-0.015	-0.015	0.000	0.000	0.000	0.000
336	A	747	HOH	0	0.000	-0.009	31.362	0.044	0.044	0.000	0.000	0.000	0.000
337	A	778	HOH	0	0.012	0.007	20.573	0.259	0.259	0.000	0.000	0.000	0.000
338	A	880	HOH	0	0.035	0.027	29.502	0.100	0.100	0.000	0.000	0.000	0.000

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