FMO DATABASE

FMODB ID: 1JRGZ

Calculation Name: 7L11-A-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: A

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	342
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4546520.326989
FMO2-HF: Nuclear repulsion	4420023.93888
FMO2-HF: Total energy	-126496.388109
FMO2-MP2: Total energy	-126851.651022

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.
-124.696	-89.781	74.870	-26.857	-82.933	-0.051

Interactive mode: IFIE and PIEDA for fragment #342(A:400:XF1 )

Summations of interaction energy for fragment #342(A: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.
-124.696	-89.781	74.87	-26.857	-82.933	0.051

Interaction energy analysis for fragmet #342(A:400:XF1 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.051

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	0.052	0.025	34.232	-0.004	-0.004	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.040	-0.013	30.650	0.005	0.005	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.033	0.003	25.391	0.013	0.013	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.883	0.938	22.198	-0.296	-0.296	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.884	0.939	17.550	-0.557	-0.557	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.027	0.006	20.515	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.035	0.014	17.936	0.048	0.048	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.037	-0.026	19.869	-0.101	-0.101	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.003	-0.013	20.424	0.046	0.046	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.019	-0.017	18.018	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.039	0.035	19.414	0.074	0.074	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.895	0.938	21.106	-0.660	-0.660	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.039	0.017	15.494	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.832	-0.899	16.395	0.936	0.936	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.084	-0.031	17.078	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.025	-0.011	16.864	-0.112	-0.112	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.037	0.018	10.726	0.086	0.086	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	-0.003	12.508	-0.271	-0.271	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.015	0.005	8.407	0.385	0.385	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.025	-0.007	8.373	-0.229	-0.229	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.046	0.026	7.165	-0.407	-0.407	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.039	-0.007	7.450	0.585	0.585	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.034	0.024	7.403	-0.618	-0.618	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.004	-0.016	5.635	0.626	0.626	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.062	-0.006	2.492	-3.714	-2.761	1.292	-0.435	-1.810	0.003
26	A	26	THR	0	0.019	-0.012	3.313	1.615	2.119	0.008	-0.071	-0.441	0.000
27	A	27	LEU	0	-0.063	-0.029	2.690	-6.091	-3.157	0.505	-1.154	-2.285	-0.012
28	A	28	ASN	0	-0.042	-0.019	4.768	-2.946	-2.763	0.000	-0.015	-0.168	0.000
29	A	29	GLY	0	0.023	0.002	7.545	0.271	0.271	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.016	-0.005	10.705	-0.057	-0.057	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.026	-0.020	13.795	-0.115	-0.115	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.004	0.001	17.027	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.797	-0.890	20.123	0.712	0.712	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.807	-0.886	22.236	0.562	0.562	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.023	-0.015	18.176	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.006	0.000	13.476	0.067	0.067	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.001	0.005	14.081	-0.046	-0.046	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.029	0.009	9.013	0.019	0.019	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.028	0.011	6.175	-0.347	-0.347	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.864	0.912	6.708	-3.305	-3.305	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.021	-0.015	2.811	-4.770	-0.320	1.999	-1.215	-5.234	0.001
42	A	42	VAL	0	-0.003	-0.005	5.267	-1.696	-1.486	-0.001	-0.013	-0.197	0.000
43	A	43	ILE	0	-0.041	-0.024	7.185	-0.849	-0.849	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.060	-0.009	4.714	0.034	0.251	0.000	-0.012	-0.205	0.000
45	A	45	THR	0	-0.013	-0.043	6.226	-1.297	-1.297	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.004	-0.019	5.453	-0.102	-0.102	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.925	-0.958	6.333	-0.670	-0.670	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.879	-0.900	8.385	-0.348	-0.348	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.016	0.005	2.883	-1.413	-0.091	2.404	-0.509	-3.217	0.003
50	A	50	LEU	0	0.005	0.013	5.010	1.148	1.315	-0.001	-0.004	-0.163	0.000
51	A	51	ASN	0	-0.034	-0.034	7.227	0.469	0.469	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.038	0.052	5.130	-0.397	-0.318	-0.001	-0.005	-0.074	0.000
53	A	53	ASN	0	0.029	0.012	8.475	0.244	0.244	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.054	-0.019	3.849	-0.813	-0.374	0.015	-0.121	-0.333	0.000
55	A	55	GLU	-1	-0.863	-0.933	10.521	0.977	0.977	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.835	-0.879	14.073	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.010	-0.005	9.330	-0.113	-0.113	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.020	-0.014	13.038	-0.171	-0.171	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.000	0.010	14.435	-0.078	-0.078	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.767	0.862	16.063	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.833	0.933	12.151	0.303	0.303	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.024	-0.010	17.058	0.076	0.076	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.038	0.006	17.419	0.008	0.008	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.028	0.029	17.626	0.042	0.042	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.031	-0.006	14.047	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.008	0.006	12.091	-0.173	-0.173	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.016	0.014	12.315	0.086	0.086	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.020	0.008	11.815	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.027	-0.011	13.027	-0.172	-0.172	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.050	0.023	14.033	0.165	0.165	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.011	16.035	-0.060	-0.060	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.017	-0.016	16.622	-0.080	-0.080	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.002	0.005	18.937	-0.062	-0.062	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.019	-0.003	16.670	0.052	0.052	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.015	-0.001	17.316	0.016	0.016	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.880	0.922	18.260	-0.171	-0.171	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.019	0.014	16.039	0.065	0.065	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.073	-0.050	19.475	-0.067	-0.067	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.001	-0.012	20.873	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.031	-0.012	16.967	0.040	0.040	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.016	0.003	17.413	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.017	0.034	11.501	0.168	0.168	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.002	0.012	13.916	-0.177	-0.177	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.018	-0.005	12.948	0.116	0.116	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.022	0.003	7.502	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.020	-0.004	8.606	0.529	0.529	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.033	-0.012	11.271	-0.300	-0.300	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.908	0.944	12.852	-0.991	-0.991	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.009	-0.006	12.840	-0.166	-0.166	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.815	0.909	17.251	-0.525	-0.525	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.006	-0.003	18.046	-0.081	-0.081	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.838	-0.917	21.057	0.206	0.206	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.009	-0.001	23.011	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.015	0.001	23.004	0.046	0.046	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.021	-0.016	19.664	-0.129	-0.129	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.002	-0.003	22.891	0.015	0.015	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.886	0.948	21.247	-0.562	-0.562	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.000	0.009	22.367	0.087	0.087	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.046	-0.010	21.847	-0.067	-0.067	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.876	0.913	24.757	-0.510	-0.510	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.066	-0.053	21.832	0.085	0.085	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.962	0.983	23.008	-0.884	-0.884	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.021	0.012	18.778	0.108	0.108	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.006	-0.014	20.012	-0.112	-0.112	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.824	0.891	15.072	-1.667	-1.667	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.042	-0.020	16.484	-0.144	-0.144	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.030	0.004	19.541	0.070	0.070	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.017	0.008	17.676	0.056	0.056	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.022	-0.002	19.217	-0.110	-0.110	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.026	0.000	20.169	-0.107	-0.107	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.025	-0.032	18.090	0.113	0.113	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.015	-0.010	12.244	0.028	0.028	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.031	0.014	16.072	-0.062	-0.062	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.002	0.008	9.474	0.210	0.210	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.009	0.007	12.701	-0.312	-0.312	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.045	0.039	8.435	0.520	0.520	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.044	-0.010	8.777	-1.012	-1.012	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.008	-0.011	6.092	1.591	1.591	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.014	-0.014	7.118	-0.855	-0.855	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.028	0.019	8.822	-0.368	-0.368	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.029	-0.006	10.919	-0.175	-0.175	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.012	-0.015	11.566	0.318	0.318	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.066	-0.030	11.199	-0.255	-0.255	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	-0.004	12.817	-0.289	-0.289	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.026	-0.012	13.100	0.301	0.301	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.005	-0.006	7.605	-0.181	-0.181	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.015	-0.005	14.461	0.258	0.258	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.020	0.001	11.558	0.064	0.064	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.046	0.029	14.280	-0.065	-0.065	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.038	0.015	13.411	0.177	0.177	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.718	0.821	14.125	-1.003	-1.003	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.056	0.028	16.063	0.127	0.127	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.050	-0.006	12.244	0.169	0.169	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.019	-0.023	12.009	0.130	0.130	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.027	-0.015	8.580	0.305	0.305	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.001	-0.005	8.937	-0.212	-0.212	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.881	0.931	9.175	-0.579	-0.579	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.033	0.018	7.345	-0.095	-0.095	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.008	-0.006	6.323	-0.983	-0.983	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.033	-0.013	2.844	-0.437	1.232	0.693	-0.655	-1.707	0.006
141	A	141	LEU	0	0.079	0.052	2.452	-8.923	-7.070	1.606	-1.233	-2.225	-0.014
142	A	142	ASN	0	0.044	0.007	2.463	-2.586	2.602	3.475	-2.431	-6.232	-0.014
143	A	143	GLY	0	0.042	0.023	2.390	-1.412	-1.693	4.886	-1.305	-3.299	0.015
144	A	144	SER	0	0.022	0.015	3.018	3.081	2.188	1.072	2.722	-2.902	0.001
145	A	145	CYS	0	-0.017	0.011	2.121	-11.526	-16.517	18.485	-4.517	-8.977	0.027
146	A	146	GLY	0	0.040	0.003	3.811	-2.261	-2.192	0.013	0.216	-0.298	0.001
147	A	147	SER	0	-0.062	-0.023	6.767	-1.818	-1.818	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.008	-0.018	8.826	0.273	0.273	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.022	-0.023	11.515	-0.144	-0.144	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.035	-0.044	13.657	-0.109	-0.109	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.031	0.006	17.412	-0.078	-0.078	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.048	-0.027	20.931	0.022	0.022	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.806	-0.898	23.902	0.710	0.710	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.026	-0.017	26.972	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.847	-0.912	28.215	0.545	0.545	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.035	-0.014	25.323	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.003	0.004	19.954	0.012	0.012	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.020	-0.010	21.541	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.065	0.029	16.211	0.069	0.069	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.009	0.027	15.776	-0.117	-0.117	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.002	0.029	7.085	-0.275	-0.275	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.039	0.039	9.001	-0.083	-0.083	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.004	-0.004	1.995	-13.395	-14.891	8.985	-3.106	-4.384	0.033
164	A	164	HIS	1	0.787	0.886	5.087	-5.613	-5.613	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.015	0.008	2.319	-8.864	-2.651	8.038	-3.641	-10.610	0.022
166	A	166	GLU	-1	-0.843	-0.903	1.904	-26.513	-25.183	12.103	-3.832	-9.602	-0.002
167	A	167	LEU	0	-0.028	-0.014	2.663	-8.865	-5.238	1.594	-1.639	-3.583	-0.016
168	A	168	PRO	0	0.039	0.009	2.307	-1.049	-0.407	0.658	-0.157	-1.144	0.002
169	A	169	THR	0	-0.044	-0.026	4.895	-0.078	-0.031	-0.001	-0.008	-0.038	0.000
170	A	170	GLY	0	0.026	0.021	6.500	0.026	0.026	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.053	-0.009	6.727	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.044	-0.037	3.206	1.571	2.519	0.030	-0.222	-0.756	0.001
173	A	173	ALA	0	0.055	0.025	5.778	-1.293	-1.293	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.020	-0.002	6.830	1.973	1.973	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.044	-0.016	9.033	-0.475	-0.475	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.715	-0.839	11.846	1.969	1.969	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.034	-0.030	14.035	0.237	0.237	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.931	-0.955	16.063	1.079	1.079	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.009	-0.003	11.988	-0.089	-0.089	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.009	-0.015	11.518	0.140	0.140	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.044	0.001	5.570	0.081	0.204	-0.001	-0.002	-0.119	0.000
182	A	182	TYR	0	-0.058	-0.015	11.643	-0.563	-0.563	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.048	0.017	10.594	0.241	0.241	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.039	-0.020	9.353	0.070	0.070	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.030	0.002	5.409	-0.068	-0.068	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.016	0.016	5.888	-0.147	-0.147	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.719	-0.801	3.007	3.751	4.331	0.961	-0.222	-1.319	0.004
188	A	188	ARG	1	0.925	0.963	3.254	-3.573	-2.604	1.110	-0.203	-1.876	-0.004
189	A	189	GLN	0	0.002	-0.009	2.434	-8.059	-2.214	2.759	-2.249	-6.355	-0.001
190	A	190	THR	0	-0.018	-0.001	3.464	-1.788	-1.543	0.036	0.319	-0.599	0.001
191	A	191	ALA	0	-0.016	-0.015	3.059	-0.614	0.217	0.172	-0.392	-0.611	-0.004
192	A	192	GLN	0	0.004	-0.002	2.288	-1.250	-0.563	1.975	-0.688	-1.975	-0.002
193	A	193	ALA	0	0.007	-0.004	4.261	-0.481	-0.360	0.000	-0.024	-0.097	0.000
194	A	194	ALA	0	0.008	0.013	6.871	0.163	0.163	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.017	0.012	9.181	-0.172	-0.172	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.005	-0.007	12.824	0.009	0.009	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.799	-0.885	14.841	0.871	0.871	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.012	-0.019	16.483	-0.075	-0.075	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.028	-0.013	19.881	0.064	0.064	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.001	0.000	19.145	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.004	-0.028	23.491	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.017	0.006	26.330	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.009	0.003	21.729	-0.030	-0.030	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.004	0.025	25.163	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	-0.008	26.986	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.019	27.532	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.012	0.003	26.223	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.004	-0.001	28.356	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.012	-0.029	31.571	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.015	0.010	29.770	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.029	-0.016	31.598	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.022	0.016	32.994	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.023	0.006	33.953	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.008	-0.014	31.643	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.000	0.011	35.662	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.906	-0.950	35.395	0.151	0.151	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.945	0.943	37.242	-0.167	-0.167	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.079	-0.028	33.607	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.021	0.002	35.073	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.023	0.015	37.585	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.016	-0.028	39.816	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.921	0.962	42.639	-0.121	-0.121	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.062	-0.030	43.135	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.063	0.005	42.421	0.009	0.009	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.065	-0.037	37.967	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.017	0.024	40.551	0.010	0.010	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.078	0.035	33.883	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.023	-0.009	35.470	0.017	0.017	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.753	-0.826	35.635	0.206	0.206	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.011	-0.001	31.358	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.050	0.020	31.182	0.011	0.011	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.010	0.010	31.189	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.043	-0.019	32.472	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.074	0.034	29.549	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.023	0.005	26.822	0.005	0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.818	0.913	27.062	-0.216	-0.216	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.043	-0.027	27.716	-0.024	-0.024	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.061	-0.042	20.144	0.012	0.012	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.019	-0.006	23.167	0.041	0.041	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.844	-0.885	21.629	0.627	0.627	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.013	-0.012	24.629	-0.036	-0.036	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.023	-0.001	27.339	0.037	0.037	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.027	-0.004	28.596	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.000	-0.024	31.379	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.851	-0.916	30.703	0.490	0.490	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.002	0.000	26.278	-0.037	-0.037	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.027	-0.018	31.536	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.840	-0.916	35.139	0.359	0.359	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.062	-0.032	29.750	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.031	-0.015	30.765	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.012	0.019	34.010	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.011	-0.017	35.213	-0.021	-0.021	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.032	0.023	31.227	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.052	-0.033	35.964	-0.023	-0.023	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.013	-0.017	38.636	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.068	-0.030	36.881	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.021	-0.032	37.223	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.001	0.017	40.398	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.045	-0.011	39.093	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.058	0.063	39.773	0.019	0.019	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.076	0.036	35.430	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.017	-0.023	37.402	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.821	-0.901	39.475	0.203	0.203	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.009	0.009	34.488	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.086	-0.039	35.024	0.007	0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.012	0.009	36.093	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.004	0.006	36.552	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.037	0.012	29.748	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.886	0.944	33.494	-0.216	-0.216	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.876	-0.913	35.503	0.130	0.130	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.006	-0.003	32.035	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.063	-0.026	28.882	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.107	-0.036	32.383	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.011	0.000	35.575	-0.018	-0.018	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.035	0.034	32.019	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.002	-0.007	28.441	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.102	-0.053	33.500	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.022	0.012	34.002	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.899	0.975	34.313	-0.111	-0.111	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.020	-0.019	29.728	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.042	0.021	29.757	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.007	0.001	28.407	0.008	0.008	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.003	0.005	27.460	0.014	0.014	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.042	-0.008	24.773	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.042	0.001	25.957	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.052	-0.026	22.114	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.004	-0.008	25.529	0.015	0.015	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.774	-0.869	20.615	0.509	0.509	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.732	-0.821	19.972	0.602	0.602	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.784	-0.875	15.751	1.058	1.058	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.034	-0.012	20.083	0.053	0.053	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.026	0.018	22.502	-0.059	-0.059	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	-0.001	25.029	-0.027	-0.027	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.027	-0.002	26.012	-0.036	-0.036	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.724	-0.826	22.615	0.779	0.779	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.023	-0.014	26.058	-0.027	-0.027	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.022	-0.008	28.807	-0.028	-0.028	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.853	0.948	22.467	-0.724	-0.724	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.048	-0.027	24.791	-0.046	-0.046	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.054	-0.018	29.273	-0.022	-0.022	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.019	0.015	32.304	0.006	0.006	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.040	0.021	35.914	0.007	0.007	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.078	-0.044	38.113	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.004	-0.010	39.124	0.006	0.006	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.056	-0.014	39.009	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.915	-0.942	41.092	0.156	0.156	0.000	0.000	0.000	0.000
307	A	525	HOH	0	0.001	-0.006	4.833	-0.467	-0.429	0.000	-0.003	-0.035	0.000
308	A	529	HOH	0	-0.014	-0.027	11.784	0.098	0.098	0.000	0.000	0.000	0.000
309	A	530	HOH	0	-0.044	-0.049	13.533	0.040	0.040	0.000	0.000	0.000	0.000
310	A	537	HOH	0	-0.015	-0.024	41.795	0.005	0.005	0.000	0.000	0.000	0.000
311	A	539	HOH	0	-0.010	-0.004	7.207	0.048	0.048	0.000	0.000	0.000	0.000
312	A	544	HOH	0	-0.044	-0.044	41.542	0.001	0.001	0.000	0.000	0.000	0.000
313	A	547	HOH	0	-0.019	-0.027	33.469	0.000	0.000	0.000	0.000	0.000	0.000
314	A	548	HOH	0	-0.019	-0.014	21.306	0.010	0.010	0.000	0.000	0.000	0.000
315	A	566	HOH	0	-0.038	-0.031	23.367	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	569	HOH	0	-0.019	-0.043	24.187	0.019	0.019	0.000	0.000	0.000	0.000
317	A	585	HOH	0	-0.035	-0.030	39.266	0.001	0.001	0.000	0.000	0.000	0.000
318	A	586	HOH	0	-0.016	-0.023	17.791	0.051	0.051	0.000	0.000	0.000	0.000
319	A	589	HOH	0	0.006	0.005	31.427	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	590	HOH	0	-0.020	-0.020	39.594	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	592	HOH	0	0.009	-0.010	41.041	0.004	0.004	0.000	0.000	0.000	0.000
322	A	597	HOH	0	0.004	-0.004	9.245	-0.107	-0.107	0.000	0.000	0.000	0.000
323	A	598	HOH	0	-0.019	-0.025	9.808	0.272	0.272	0.000	0.000	0.000	0.000
324	A	599	HOH	0	-0.041	-0.035	16.219	0.028	0.028	0.000	0.000	0.000	0.000
325	A	605	HOH	0	-0.022	-0.031	4.351	-0.535	-0.442	0.001	-0.031	-0.063	0.000
326	A	607	HOH	0	0.007	-0.006	35.756	0.003	0.003	0.000	0.000	0.000	0.000
327	A	608	HOH	0	-0.038	-0.034	11.183	-0.069	-0.069	0.000	0.000	0.000	0.000
328	A	617	HOH	0	-0.022	-0.026	20.569	0.003	0.003	0.000	0.000	0.000	0.000
329	A	619	HOH	0	0.008	-0.005	10.856	0.045	0.045	0.000	0.000	0.000	0.000
330	A	624	HOH	0	-0.028	-0.033	40.870	0.002	0.002	0.000	0.000	0.000	0.000
331	A	625	HOH	0	0.003	-0.005	26.837	0.001	0.001	0.000	0.000	0.000	0.000
332	A	629	HOH	0	0.032	0.020	24.896	0.002	0.002	0.000	0.000	0.000	0.000
333	A	630	HOH	0	-0.009	-0.010	21.581	-0.030	-0.030	0.000	0.000	0.000	0.000
334	A	631	HOH	0	-0.010	-0.023	19.021	-0.054	-0.054	0.000	0.000	0.000	0.000
335	A	632	HOH	0	-0.005	-0.044	7.126	-0.089	-0.089	0.000	0.000	0.000	0.000
336	A	634	HOH	0	-0.001	-0.008	41.868	0.001	0.001	0.000	0.000	0.000	0.000
337	A	645	HOH	0	0.015	0.003	39.892	0.004	0.004	0.000	0.000	0.000	0.000
338	A	653	HOH	0	0.033	0.020	41.284	0.003	0.003	0.000	0.000	0.000	0.000
339	A	661	HOH	0	0.057	0.032	20.619	-0.017	-0.017	0.000	0.000	0.000	0.000
340	A	665	HOH	0	0.035	0.018	23.159	0.041	0.041	0.000	0.000	0.000	0.000
341	A	697	HOH	0	-0.018	-0.013	24.072	-0.025	-0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #342(A:400:XF1 )