FMO DATABASE

FMODB ID: YQ3K2

Calculation Name: 7L11-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2h-[1,3'-bipyridine]]-5-yl]benzonitrile

ligand 3-letter code: XF1

PDB ID: 7L11

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-05-07

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 receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	339
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4535594.179491
FMO2-HF: Nuclear repulsion	4409702.54399
FMO2-HF: Total energy	-125891.635501
FMO2-MP2: Total energy	-126245.199764

3D Structure

Snapshot

Ligand structure

XF1

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.
-124.378	-88.355	83.285	-29.648	-89.657	-0.018

Interactive mode: IFIE and PIEDA for fragment #339(B:400:XF1 )

Summations of interaction energy for fragment #339(B:400:XF1 )

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.
-124.378	-88.355	83.285	-29.648	-89.657	0.018

Interaction energy analysis for fragmet #339(B:400:XF1 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.036

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	B	1	SER	0	0.007	0.007	34.355	-0.010	-0.010	0.000	0.000	0.000	0.000
2	B	2	GLY	0	-0.022	-0.010	30.889	-0.002	-0.002	0.000	0.000	0.000	0.000
3	B	3	PHE	0	-0.002	-0.010	25.618	0.023	0.023	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.933	0.963	23.491	-0.282	-0.282	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.896	0.968	17.535	-0.631	-0.631	0.000	0.000	0.000	0.000
6	B	6	MET	0	0.021	0.022	20.669	-0.005	-0.005	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.017	0.015	17.785	0.046	0.046	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.014	-0.013	19.780	-0.091	-0.091	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.014	-0.002	20.510	0.047	0.047	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.014	-0.022	18.157	0.022	0.022	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.026	0.025	19.631	0.064	0.064	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.846	0.899	21.327	-0.648	-0.648	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.047	0.025	15.719	0.009	0.009	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.795	-0.863	16.583	0.943	0.943	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.080	-0.031	17.187	-0.009	-0.009	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.023	-0.009	17.025	-0.109	-0.109	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.043	0.014	10.729	0.072	0.072	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.007	-0.003	12.535	-0.253	-0.253	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.004	-0.001	8.692	0.417	0.417	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.015	-0.009	8.526	-0.182	-0.182	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.024	0.007	7.190	-0.228	-0.228	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.050	-0.013	7.359	0.580	0.580	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.020	0.017	7.233	-0.619	-0.619	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.008	-0.009	5.429	0.649	0.649	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.040	0.002	2.408	-3.801	-2.854	1.727	-0.564	-2.110	0.002
26	B	26	THR	0	-0.006	-0.018	3.430	1.864	2.315	0.005	-0.042	-0.412	0.000
27	B	27	LEU	0	-0.055	-0.026	2.761	-5.474	-2.587	0.398	-1.085	-2.201	-0.010
28	B	28	ASN	0	-0.026	-0.020	4.879	-2.908	-2.722	0.000	-0.015	-0.171	0.000
29	B	29	GLY	0	0.012	-0.001	7.613	0.242	0.242	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.010	0.000	10.740	-0.075	-0.075	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.016	-0.015	13.851	-0.114	-0.114	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.012	0.007	17.084	-0.021	-0.021	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.785	-0.880	20.237	0.750	0.750	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.841	-0.903	22.371	0.560	0.560	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.028	-0.019	18.173	-0.047	-0.047	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.006	-0.004	13.383	0.069	0.069	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.001	0.000	14.068	-0.044	-0.044	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.041	0.012	8.916	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.053	0.029	6.002	-0.345	-0.345	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.824	0.894	6.768	-3.569	-3.569	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.038	-0.031	2.770	-7.252	-4.862	4.711	-1.347	-5.755	-0.001
42	B	42	VAL	0	0.024	0.011	5.166	-1.752	-1.556	-0.001	-0.016	-0.179	0.000
43	B	43	ILE	0	-0.076	-0.042	7.033	-0.910	-0.910	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.101	-0.042	5.327	0.068	0.273	-0.001	-0.008	-0.197	0.000
45	B	45	THR	0	0.020	-0.010	5.713	-1.308	-1.308	0.000	0.000	0.000	0.000
46	B	46	SER	0	-0.002	-0.030	5.233	0.137	0.137	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.875	-0.937	6.048	-1.427	-1.427	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.803	-0.869	8.671	-0.324	-0.324	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.056	-0.032	3.094	-1.246	-0.585	6.134	-1.267	-5.528	0.004
50	B	50	LEU	0	0.020	0.015	5.499	1.116	1.116	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.095	-0.057	7.784	0.380	0.380	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.011	0.045	5.362	-0.408	-0.337	-0.001	-0.003	-0.067	0.000
53	B	53	ASN	0	0.045	0.028	8.632	0.219	0.219	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.031	-0.020	3.923	-0.862	-0.436	0.010	-0.098	-0.337	0.000
55	B	55	GLU	-1	-0.926	-0.957	10.647	0.574	0.574	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.857	-0.917	14.338	0.047	0.047	0.000	0.000	0.000	0.000
57	B	57	LEU	0	0.038	-0.001	9.456	-0.111	-0.111	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.061	-0.034	12.893	-0.170	-0.170	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.020	-0.008	14.470	-0.085	-0.085	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.746	0.877	16.907	-0.109	-0.109	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.912	0.979	11.103	0.386	0.386	0.000	0.000	0.000	0.000
62	B	62	SER	0	-0.015	-0.024	16.902	0.125	0.125	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.041	0.007	17.166	0.007	0.007	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.062	0.024	17.366	0.045	0.045	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.018	0.014	13.914	0.018	0.018	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.002	0.006	11.943	-0.166	-0.166	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.009	0.014	12.136	0.097	0.097	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.045	0.013	11.791	-0.011	-0.011	0.000	0.000	0.000	0.000
69	B	69	GLN	0	0.009	0.014	13.167	-0.050	-0.050	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.060	0.035	14.192	0.178	0.178	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.018	0.011	16.088	-0.069	-0.069	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.023	-0.028	16.676	-0.069	-0.069	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.027	-0.004	19.257	-0.068	-0.068	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.001	-0.005	15.479	0.038	0.038	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.001	-0.003	17.233	0.017	0.017	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.904	0.961	18.232	-0.107	-0.107	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.017	0.011	15.968	0.063	0.063	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.057	-0.046	19.409	-0.073	-0.073	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.022	-0.017	20.759	-0.016	-0.016	0.000	0.000	0.000	0.000
80	B	80	HIS	1	0.869	0.937	16.595	-0.277	-0.277	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.015	0.006	17.032	-0.040	-0.040	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.009	0.013	11.471	0.128	0.128	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.039	0.039	13.874	-0.206	-0.206	0.000	0.000	0.000	0.000
84	B	84	ASN	0	0.002	0.014	12.910	0.089	0.089	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.032	0.002	7.438	-0.057	-0.057	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.019	0.022	8.599	0.453	0.453	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.049	-0.027	11.176	-0.333	-0.333	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.901	0.939	12.702	-1.017	-1.017	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.005	-0.014	12.727	-0.173	-0.173	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.843	0.927	17.162	-0.500	-0.500	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.010	-0.003	18.137	-0.079	-0.079	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.881	-0.954	21.077	0.256	0.256	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.021	-0.009	23.254	-0.010	-0.010	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.004	-0.008	23.130	0.047	0.047	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.029	-0.016	19.673	-0.127	-0.127	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.001	0.005	22.940	0.012	0.012	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.896	0.945	21.752	-0.576	-0.576	0.000	0.000	0.000	0.000
98	B	98	THR	0	-0.011	-0.002	22.506	0.086	0.086	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.031	-0.002	21.876	-0.063	-0.063	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.875	0.920	24.806	-0.570	-0.570	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.082	-0.066	21.742	0.082	0.082	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.889	0.940	23.038	-0.887	-0.887	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.007	-0.010	18.564	0.107	0.107	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.009	-0.006	19.919	-0.100	-0.100	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.835	0.907	15.133	-1.724	-1.724	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.048	-0.021	16.283	-0.137	-0.137	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.017	-0.003	19.455	0.063	0.063	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.018	0.006	17.529	0.046	0.046	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.008	-0.004	19.072	-0.118	-0.118	0.000	0.000	0.000	0.000
110	B	110	GLN	0	0.002	0.006	20.387	-0.038	-0.038	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.039	-0.045	18.161	0.127	0.127	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.004	-0.004	12.143	0.010	0.010	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.003	0.013	15.989	-0.063	-0.063	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.012	0.012	9.389	0.175	0.175	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.016	0.013	12.639	-0.310	-0.310	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.065	0.051	8.566	0.533	0.533	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.061	-0.009	8.766	-0.988	-0.988	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.022	-0.001	6.118	1.639	1.639	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.022	-0.019	7.058	-0.997	-0.997	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.021	0.013	8.749	-0.398	-0.398	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.027	-0.003	10.770	-0.180	-0.180	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.035	-0.044	11.762	0.212	0.212	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.058	-0.032	11.369	-0.271	-0.271	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.031	0.008	13.024	-0.279	-0.279	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.028	-0.009	13.177	0.301	0.301	0.000	0.000	0.000	0.000
126	B	126	TYR	0	0.000	-0.005	7.435	-0.178	-0.178	0.000	0.000	0.000	0.000
127	B	127	GLN	0	-0.017	-0.011	14.401	0.229	0.229	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.016	0.008	11.623	0.037	0.037	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.028	0.015	14.333	-0.075	-0.075	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.010	0.030	13.300	0.157	0.157	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.691	0.802	13.853	-1.100	-1.100	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.045	0.025	15.720	0.126	0.126	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.051	0.007	12.109	0.190	0.190	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.002	-0.014	11.858	0.145	0.145	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.001	0.005	8.149	0.307	0.307	0.000	0.000	0.000	0.000
136	B	136	ILE	0	-0.004	-0.004	8.797	-0.296	-0.296	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.915	0.962	9.322	-0.570	-0.570	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.057	0.036	7.452	-0.120	-0.120	0.000	0.000	0.000	0.000
139	B	139	SER	0	0.003	0.005	6.257	-0.994	-0.994	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.010	0.004	2.843	-0.675	0.948	0.697	-0.635	-1.684	0.006
141	B	141	LEU	0	0.068	0.046	2.541	-8.614	-6.604	1.256	-1.176	-2.091	-0.013
142	B	142	ASN	0	0.034	0.004	2.538	-2.162	3.048	3.043	-2.336	-5.917	-0.011
143	B	143	GLY	0	0.042	0.025	2.366	-2.031	-2.047	4.460	-1.235	-3.208	0.015
144	B	144	SER	0	0.034	0.023	3.020	2.804	2.309	1.199	2.157	-2.862	0.001
145	B	145	CYS	0	-0.026	0.005	2.152	-11.144	-15.460	17.684	-4.344	-9.024	0.026
146	B	146	GLY	0	0.049	0.006	3.822	-1.994	-1.880	0.015	0.196	-0.325	0.001
147	B	147	SER	0	-0.067	-0.022	6.806	-1.666	-1.666	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.001	-0.012	8.827	0.284	0.284	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.026	-0.021	11.496	-0.129	-0.129	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.036	-0.034	13.638	-0.105	-0.105	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.035	0.014	17.388	-0.119	-0.119	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.018	0.000	20.885	0.022	0.022	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.860	-0.916	23.985	0.684	0.684	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.012	-0.005	27.044	-0.034	-0.034	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.782	-0.886	29.006	0.586	0.586	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.074	-0.011	25.228	0.017	0.017	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.001	-0.002	20.188	0.016	0.016	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.019	-0.015	21.604	-0.022	-0.022	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.041	0.010	16.254	0.068	0.068	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.014	0.021	15.549	-0.098	-0.098	0.000	0.000	0.000	0.000
161	B	161	TYR	0	0.003	0.024	6.984	-0.275	-0.275	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.017	0.030	8.983	-0.164	-0.164	0.000	0.000	0.000	0.000
163	B	163	HIS	0	-0.008	-0.008	2.014	-12.962	-14.131	8.271	-2.830	-4.271	0.031
164	B	164	HIS	0	-0.023	-0.013	4.943	0.582	0.582	0.000	0.000	0.000	0.000
165	B	165	MET	0	0.017	0.006	2.321	-8.850	-2.504	8.517	-3.891	-10.972	0.021
166	B	166	GLU	-1	-0.839	-0.902	1.959	-26.544	-23.663	10.793	-3.755	-9.919	-0.010
167	B	167	LEU	0	-0.009	-0.003	2.314	-8.784	-5.812	2.925	-1.904	-3.993	-0.020
168	B	168	PRO	0	0.031	0.003	2.890	-1.394	-0.701	0.195	0.081	-0.969	0.001
169	B	169	THR	0	-0.046	-0.028	5.101	-0.132	-0.097	-0.001	-0.004	-0.030	0.000
170	B	170	GLY	0	0.032	0.028	6.541	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.031	0.012	6.601	0.011	0.011	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.065	-0.053	3.064	1.434	2.468	0.038	-0.240	-0.833	0.000
173	B	173	ALA	0	0.038	0.012	5.503	-1.284	-1.284	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.035	0.003	6.833	1.821	1.821	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.035	-0.010	8.977	-0.486	-0.486	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.694	-0.824	11.737	1.982	1.982	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.014	-0.018	13.844	0.232	0.232	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.931	-0.941	15.858	1.172	1.172	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.006	0.002	11.815	-0.104	-0.104	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.038	-0.045	11.564	0.124	0.124	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.060	0.015	5.615	-0.139	-0.022	-0.001	-0.003	-0.112	0.000
182	B	182	TYR	0	-0.066	-0.008	11.604	-0.582	-0.582	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.042	0.012	10.588	0.322	0.322	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.067	-0.020	9.898	0.158	0.158	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.018	-0.019	5.556	-0.109	-0.109	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.015	0.007	5.706	-0.249	-0.249	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.688	-0.773	3.030	4.014	4.505	1.044	-0.217	-1.318	0.004
188	B	188	ARG	1	0.920	0.971	3.218	-3.248	-2.626	0.993	0.112	-1.727	-0.005
189	B	189	GLN	0	-0.014	-0.007	2.510	-9.439	-3.882	6.525	-3.529	-8.552	-0.009
190	B	190	THR	0	0.010	-0.009	2.775	-3.051	-2.074	0.125	0.004	-1.106	0.001
191	B	191	ALA	0	-0.009	0.003	2.655	-1.912	-0.610	1.157	-0.928	-1.530	-0.013
192	B	192	GLN	0	0.012	0.005	2.442	-1.217	0.114	1.367	-0.687	-2.010	-0.003
193	B	193	ALA	0	0.020	0.000	3.878	-0.509	-0.320	0.001	-0.027	-0.162	0.000
194	B	194	ALA	0	0.020	0.023	6.500	0.194	0.194	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.009	0.007	8.983	-0.220	-0.220	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.004	-0.015	12.520	0.035	0.035	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.775	-0.884	14.527	0.951	0.951	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.023	-0.028	16.170	-0.077	-0.077	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.016	-0.004	19.375	0.058	0.058	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.016	-0.004	19.351	-0.008	-0.008	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.019	-0.029	23.277	-0.024	-0.024	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.034	0.013	26.277	-0.031	-0.031	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.007	-0.016	21.854	-0.042	-0.042	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.023	0.008	25.333	-0.027	-0.027	0.000	0.000	0.000	0.000
205	B	205	LEU	0	0.010	-0.001	27.089	-0.031	-0.031	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.005	0.008	27.509	-0.024	-0.024	0.000	0.000	0.000	0.000
207	B	207	TRP	0	0.010	0.007	26.194	-0.016	-0.016	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.024	0.014	28.326	-0.028	-0.028	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.014	-0.040	31.586	-0.018	-0.018	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.014	0.013	29.446	-0.015	-0.015	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.005	-0.008	31.234	-0.019	-0.019	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.026	-0.008	32.636	-0.022	-0.022	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.035	-0.005	33.610	-0.015	-0.015	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.090	-0.053	31.988	-0.019	-0.019	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.011	0.001	35.097	-0.014	-0.014	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.882	-0.940	33.276	0.168	0.168	0.000	0.000	0.000	0.000
217	B	217	ARG	1	1.003	0.975	35.788	-0.181	-0.181	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.066	-0.050	33.643	-0.009	-0.009	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.034	0.017	34.257	-0.007	-0.007	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.009	0.020	37.895	0.006	0.006	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.027	-0.019	40.129	-0.016	-0.016	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.949	0.975	43.096	-0.126	-0.126	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.033	-0.010	43.353	-0.004	-0.004	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.024	0.013	42.648	0.006	0.006	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.023	-0.027	38.171	-0.010	-0.010	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.023	0.007	40.515	0.009	0.009	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.070	0.029	34.216	0.000	0.000	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.026	-0.008	35.694	0.000	0.000	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.785	-0.863	36.275	0.222	0.222	0.000	0.000	0.000	0.000
230	B	230	PHE	0	0.043	0.012	31.607	0.001	0.001	0.000	0.000	0.000	0.000
231	B	231	ASN	0	-0.014	-0.025	31.047	0.028	0.028	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.012	0.006	31.384	0.008	0.008	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.010	-0.002	32.319	-0.006	-0.006	0.000	0.000	0.000	0.000
234	B	234	ALA	0	-0.008	-0.013	28.542	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.033	0.018	27.391	0.010	0.010	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.885	0.961	27.242	-0.182	-0.182	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.023	-0.021	27.725	-0.022	-0.022	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.029	-0.002	22.381	0.020	0.020	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.018	0.006	23.140	0.029	0.029	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.806	-0.853	21.600	0.691	0.691	0.000	0.000	0.000	0.000
241	B	241	PRO	0	0.000	0.010	24.662	-0.037	-0.037	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.037	-0.006	27.586	0.031	0.031	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.032	-0.001	29.081	-0.031	-0.031	0.000	0.000	0.000	0.000
244	B	244	GLN	0	-0.003	-0.032	31.837	-0.014	-0.014	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.867	-0.933	30.331	0.562	0.562	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.037	0.018	26.997	-0.028	-0.028	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.037	-0.015	31.687	-0.008	-0.008	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.837	-0.915	35.244	0.369	0.369	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.034	-0.010	29.729	-0.002	-0.002	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.061	-0.033	30.799	0.002	0.002	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.035	0.028	33.904	-0.023	-0.023	0.000	0.000	0.000	0.000
252	B	252	PRO	0	0.001	-0.009	34.203	-0.023	-0.023	0.000	0.000	0.000	0.000
253	B	253	LEU	0	-0.009	0.005	30.767	-0.016	-0.016	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.048	-0.037	35.504	-0.024	-0.024	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.017	-0.010	38.370	-0.019	-0.019	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.057	-0.026	35.599	-0.018	-0.018	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.038	-0.027	37.176	-0.015	-0.015	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.000	0.007	39.772	-0.016	-0.016	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.021	0.009	39.094	-0.008	-0.008	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.056	0.057	39.644	0.019	0.019	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.073	0.034	35.421	-0.006	-0.006	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.001	-0.015	37.617	0.001	0.001	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.895	-0.928	39.604	0.208	0.208	0.000	0.000	0.000	0.000
264	B	264	MET	0	0.067	0.036	34.622	-0.013	-0.013	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.076	-0.039	35.486	0.005	0.005	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.011	0.014	36.419	-0.004	-0.004	0.000	0.000	0.000	0.000
267	B	267	SER	0	-0.013	-0.016	36.625	-0.011	-0.011	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.010	-0.005	30.089	-0.008	-0.008	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.846	0.918	33.893	-0.208	-0.208	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.838	-0.933	35.488	0.157	0.157	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.013	0.001	32.290	-0.013	-0.013	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.039	-0.012	29.138	-0.010	-0.010	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.130	-0.060	32.494	-0.005	-0.005	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.088	-0.054	35.266	-0.024	-0.024	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.012	0.028	32.541	-0.015	-0.015	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.042	-0.016	29.049	0.004	0.004	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.026	-0.020	33.970	-0.016	-0.016	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.029	0.025	34.142	-0.004	-0.004	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.853	0.933	34.191	-0.113	-0.113	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.034	0.010	29.751	0.001	0.001	0.000	0.000	0.000	0.000
281	B	281	ILE	0	0.012	0.013	29.875	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.019	-0.005	28.231	0.012	0.012	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.045	-0.012	27.619	0.011	0.011	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.038	-0.034	23.785	-0.038	-0.038	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.038	-0.001	25.907	-0.004	-0.004	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.037	-0.010	21.473	-0.011	-0.011	0.000	0.000	0.000	0.000
287	B	287	LEU	0	-0.001	-0.005	25.288	0.012	0.012	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.807	-0.849	21.447	0.398	0.398	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.717	-0.815	20.155	0.653	0.653	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.772	-0.865	15.810	1.113	1.113	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.055	-0.028	20.123	0.052	0.052	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.030	0.009	22.489	-0.045	-0.045	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.055	0.002	24.945	-0.029	-0.029	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.056	0.018	26.169	-0.034	-0.034	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.739	-0.809	22.672	0.814	0.814	0.000	0.000	0.000	0.000
296	B	296	VAL	0	-0.009	0.001	25.848	-0.029	-0.029	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.030	0.018	28.565	-0.031	-0.031	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.876	0.960	22.094	-0.770	-0.770	0.000	0.000	0.000	0.000
299	B	299	GLN	0	0.007	0.001	25.278	-0.037	-0.037	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.067	-0.042	28.792	-0.032	-0.032	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.063	-0.053	32.167	-0.021	-0.021	0.000	0.000	0.000	0.000
302	B	302	GLY	0	-0.006	0.013	31.710	-0.014	-0.014	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.035	-0.011	30.326	-0.006	-0.006	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.018	-0.010	29.912	0.013	0.013	0.000	0.000	0.000	0.000
305	B	305	PHE	-1	-0.890	-0.933	27.128	0.564	0.564	0.000	0.000	0.000	0.000
306	B	508	HOH	0	-0.021	-0.030	11.720	0.106	0.106	0.000	0.000	0.000	0.000
307	B	511	HOH	0	-0.001	-0.028	19.737	0.026	0.026	0.000	0.000	0.000	0.000
308	B	514	HOH	0	-0.002	-0.012	25.016	-0.016	-0.016	0.000	0.000	0.000	0.000
309	B	515	HOH	0	-0.024	-0.032	17.705	0.053	0.053	0.000	0.000	0.000	0.000
310	B	522	HOH	0	-0.068	-0.047	18.560	-0.034	-0.034	0.000	0.000	0.000	0.000
311	B	523	HOH	0	-0.005	-0.009	7.053	0.215	0.215	0.000	0.000	0.000	0.000
312	B	526	HOH	0	-0.038	-0.045	13.674	0.043	0.043	0.000	0.000	0.000	0.000
313	B	528	HOH	0	-0.059	-0.045	20.781	-0.038	-0.038	0.000	0.000	0.000	0.000
314	B	535	HOH	0	-0.001	-0.014	40.225	-0.004	-0.004	0.000	0.000	0.000	0.000
315	B	536	HOH	0	-0.026	-0.025	12.105	0.000	0.000	0.000	0.000	0.000	0.000
316	B	540	HOH	0	-0.023	-0.033	9.792	0.273	0.273	0.000	0.000	0.000	0.000
317	B	541	HOH	0	-0.009	-0.014	4.758	-0.655	-0.599	0.000	-0.005	-0.052	0.000
318	B	542	HOH	0	-0.020	-0.015	20.633	0.006	0.006	0.000	0.000	0.000	0.000
319	B	543	HOH	0	0.001	-0.003	6.337	0.294	0.294	0.000	0.000	0.000	0.000
320	B	546	HOH	0	0.031	0.015	15.441	0.072	0.072	0.000	0.000	0.000	0.000
321	B	547	HOH	0	-0.037	-0.032	19.042	0.028	0.028	0.000	0.000	0.000	0.000
322	B	549	HOH	0	-0.016	-0.039	24.212	0.019	0.019	0.000	0.000	0.000	0.000
323	B	550	HOH	0	0.036	0.022	24.185	0.004	0.004	0.000	0.000	0.000	0.000
324	B	551	HOH	0	-0.012	-0.021	26.486	-0.002	-0.002	0.000	0.000	0.000	0.000
325	B	552	HOH	0	-0.036	-0.033	16.182	0.025	0.025	0.000	0.000	0.000	0.000
326	B	555	HOH	0	-0.021	-0.028	20.604	0.001	0.001	0.000	0.000	0.000	0.000
327	B	558	HOH	0	-0.037	-0.033	7.401	0.167	0.167	0.000	0.000	0.000	0.000
328	B	559	HOH	0	-0.040	-0.038	5.209	-0.203	-0.179	0.000	-0.005	-0.019	0.000
329	B	566	HOH	0	-0.032	-0.031	20.406	-0.023	-0.023	0.000	0.000	0.000	0.000
330	B	570	HOH	0	-0.003	-0.006	21.236	-0.015	-0.015	0.000	0.000	0.000	0.000
331	B	571	HOH	0	-0.017	-0.013	21.420	-0.032	-0.032	0.000	0.000	0.000	0.000
332	B	572	HOH	0	-0.056	-0.038	9.237	-0.101	-0.101	0.000	0.000	0.000	0.000
333	B	576	HOH	0	-0.005	-0.009	16.085	0.014	0.014	0.000	0.000	0.000	0.000
334	B	578	HOH	0	-0.003	-0.009	11.976	-0.086	-0.086	0.000	0.000	0.000	0.000
335	B	580	HOH	0	-0.018	-0.030	5.526	-0.427	-0.412	0.000	-0.002	-0.014	0.000
336	B	588	HOH	0	-0.008	-0.040	7.068	-0.108	-0.108	0.000	0.000	0.000	0.000
337	B	590	HOH	0	-0.007	-0.005	26.301	-0.020	-0.020	0.000	0.000	0.000	0.000
338	B	599	HOH	0	-0.005	-0.015	10.019	0.036	0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #339(B:400:XF1 )