FMO DATABASE

FMODB ID: 3N1RL

Calculation Name: 7AXM-A-Xray89

Preferred Name:

Target Type:

Ligand Name: (2e)-n-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide

ligand 3-letter code: 93J

PDB ID: 7AXM

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-02-22

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	366
LigandCharge	93J=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4655754.129136
FMO2-HF: Nuclear repulsion	4527299.358674
FMO2-HF: Total energy	-128454.770462
FMO2-MP2: Total energy	-128814.909536

3D Structure

Snapshot

Ligand structure

93J

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.
-139.773	-123.810	31.576	-10.441	-37.099	0.009

Interactive mode: IFIE and PIEDA for fragment #366(A:502:93J )

Summations of interaction energy for fragment #366(A:502:93J )

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.
-139.773	-123.81	31.576	-10.441	-37.099	-0.009

Interaction energy analysis for fragmet #366(A:502:93J )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.991 / q_NPA : 1.024

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	-0.002	-0.002	6.241	0.403	0.403	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.062	-0.026	7.271	-0.046	-0.046	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.022	0.003	6.601	-1.000	-1.000	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.936	0.958	10.824	14.157	14.157	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.868	0.938	12.460	11.928	11.928	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.032	-0.001	9.222	-0.125	-0.125	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.022	0.018	14.554	-0.071	-0.071	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.002	-0.008	12.988	-0.889	-0.889	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.003	-0.005	12.874	1.084	1.084	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.019	-0.021	15.764	-0.216	-0.216	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.019	0.024	18.846	0.491	0.491	0.000	0.000	0.000	0.000
12	A	12	LYN	0	0.023	-0.004	16.604	0.952	0.952	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.019	0.010	21.181	0.500	0.500	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.801	-0.870	21.929	-12.323	-12.323	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.059	-0.019	24.598	0.537	0.537	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.038	-0.020	25.277	0.208	0.208	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.046	0.021	27.384	0.173	0.173	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.016	-0.008	30.063	0.159	0.159	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.005	-0.008	33.807	-0.040	-0.040	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.002	-0.012	36.820	0.080	0.080	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.041	0.028	39.492	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.042	0.001	42.951	0.097	0.097	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.011	-0.008	45.805	0.065	0.065	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.019	-0.020	47.996	0.038	0.038	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.013	0.014	42.561	0.015	0.015	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.002	-0.014	39.310	0.018	0.018	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.073	-0.035	37.271	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.015	-0.006	32.738	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.006	-0.008	34.051	0.097	0.097	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.008	-0.006	26.583	-0.193	-0.193	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.012	-0.016	30.479	0.148	0.148	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.008	0.006	25.477	-0.421	-0.421	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.754	-0.851	28.143	-11.235	-11.235	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.857	-0.908	30.340	-9.037	-9.037	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.003	0.002	32.695	0.404	0.404	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.003	32.576	-0.337	-0.337	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.027	-0.020	30.797	0.356	0.356	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.004	-0.008	33.672	-0.110	-0.110	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.040	0.020	35.195	0.075	0.075	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.834	0.892	37.519	7.697	7.697	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.038	-0.043	37.611	0.256	0.256	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.025	0.011	40.804	0.148	0.148	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.058	-0.039	42.723	0.169	0.169	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.096	-0.026	44.907	0.198	0.198	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.001	-0.022	46.482	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.021	-0.015	46.467	-0.119	-0.119	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.959	-0.974	47.453	-5.647	-5.647	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.781	-0.884	48.309	-6.206	-6.206	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.004	0.003	41.329	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.034	-0.001	45.205	-0.090	-0.090	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.052	-0.035	47.260	-0.121	-0.121	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.034	0.052	45.056	0.107	0.107	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.009	-0.017	47.523	-0.201	-0.201	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.034	-0.030	42.460	0.052	0.052	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.866	-0.941	46.556	-6.898	-6.898	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.879	-0.932	48.729	-5.871	-5.871	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.066	-0.047	48.306	0.054	0.054	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.011	-0.011	44.857	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.022	0.027	48.615	0.035	0.035	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.861	0.935	51.755	5.805	5.805	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.861	0.958	47.569	6.527	6.527	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.015	-0.001	49.348	0.023	0.023	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.042	0.016	45.689	-0.147	-0.147	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.026	0.030	45.937	-0.173	-0.173	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.035	-0.021	48.228	0.068	0.068	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.023	0.018	42.574	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.001	0.018	43.822	-0.062	-0.062	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.013	0.016	37.761	-0.127	-0.127	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.038	-0.027	38.591	0.266	0.266	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.076	0.043	33.923	-0.205	-0.205	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.030	0.018	34.461	0.032	0.032	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.019	-0.018	35.011	0.236	0.236	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.018	-0.003	37.659	0.256	0.256	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.001	0.014	38.723	-0.178	-0.178	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.028	0.017	35.750	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.917	0.970	40.365	7.322	7.322	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.029	0.021	40.964	-0.163	-0.163	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.026	-0.015	40.487	0.256	0.256	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	-0.011	42.666	0.119	0.119	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.027	-0.001	41.324	-0.107	-0.107	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.027	0.002	39.953	0.091	0.091	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.011	0.025	40.268	-0.187	-0.187	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.019	0.021	33.341	0.100	0.100	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.043	-0.016	35.456	0.044	0.044	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.001	-0.004	36.569	0.290	0.290	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.010	0.014	33.621	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.021	-0.012	37.005	0.210	0.210	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.886	0.944	34.653	8.596	8.596	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.001	-0.012	37.115	0.282	0.282	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.849	0.922	36.672	8.468	8.468	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.013	-0.007	36.215	0.281	0.281	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.892	-0.951	38.326	-7.980	-7.980	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.038	-0.021	35.342	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.011	-0.006	31.644	-0.081	-0.081	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.003	0.002	28.693	0.111	0.111	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.004	0.006	29.179	-0.364	-0.364	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.867	0.926	26.184	10.572	10.572	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.035	-0.007	24.997	-0.278	-0.278	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.014	0.019	20.239	-0.230	-0.230	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.903	0.930	15.947	19.435	19.435	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.046	-0.041	19.644	-0.497	-0.497	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.937	0.959	17.294	17.146	17.146	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.003	0.011	22.109	-0.130	-0.130	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.014	-0.001	20.052	-0.083	-0.083	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.836	0.903	23.491	10.134	10.134	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.050	-0.024	20.414	-0.280	-0.280	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.048	0.010	20.344	0.780	0.780	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.001	0.001	20.715	-0.329	-0.329	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.049	0.017	18.417	-0.131	-0.131	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.027	-0.010	14.429	-0.234	-0.234	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.012	-0.034	13.518	0.413	0.413	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.032	-0.010	16.708	-0.486	-0.486	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.026	0.020	17.734	0.097	0.097	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.005	0.007	19.850	0.142	0.142	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.000	0.012	22.902	-0.141	-0.141	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.040	0.037	24.684	0.333	0.333	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.031	-0.007	27.940	-0.214	-0.214	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.039	0.012	30.382	0.273	0.273	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.003	-0.003	33.991	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.022	0.010	33.093	0.051	0.051	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.077	-0.024	31.038	-0.246	-0.246	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.006	-0.005	26.028	0.131	0.131	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.056	-0.026	28.059	0.218	0.218	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	-0.004	24.395	0.014	0.014	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.009	19.425	0.046	0.046	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.003	0.001	20.653	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.018	0.015	14.302	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.044	0.004	18.672	0.605	0.605	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.051	0.024	17.766	-0.668	-0.668	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.011	0.029	19.441	0.644	0.644	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.728	0.821	19.909	10.064	10.064	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.044	0.011	21.974	0.070	0.070	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.041	0.008	24.474	-0.093	-0.093	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.011	-0.012	26.296	0.244	0.244	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.025	-0.011	27.239	0.080	0.080	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.015	-0.009	24.082	-0.356	-0.356	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.900	0.938	23.247	9.839	9.839	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.019	0.006	24.336	-0.352	-0.352	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.028	-0.020	26.286	0.329	0.329	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.026	-0.016	27.157	-0.295	-0.295	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.064	0.048	31.547	0.248	0.248	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.059	0.027	35.162	-0.216	-0.216	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.035	0.023	37.626	0.013	0.013	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.000	-0.003	32.203	-0.188	-0.188	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.036	-0.005	32.966	-0.254	-0.254	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.065	0.019	33.500	0.082	0.082	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.060	-0.026	28.778	-0.283	-0.283	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.000	-0.011	25.690	0.092	0.092	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.017	-0.020	23.737	-0.175	-0.175	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.038	-0.035	18.499	0.130	0.130	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.012	-0.015	16.074	-0.717	-0.717	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.042	-0.011	13.732	0.721	0.721	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.911	-0.956	9.643	-29.840	-29.840	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.012	-0.010	9.106	0.663	0.663	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.773	-0.861	10.791	-20.021	-20.021	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.077	-0.033	14.251	2.215	2.215	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.010	0.000	15.902	-0.633	-0.633	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.009	-0.001	17.324	0.823	0.823	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.063	0.025	19.735	-0.065	-0.065	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.011	0.021	22.274	-0.031	-0.031	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.023	0.020	24.468	0.391	0.391	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.036	0.038	26.608	-0.103	-0.103	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.028	0.015	29.764	0.055	0.055	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.007	0.002	31.104	0.415	0.415	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.013	0.011	33.564	0.275	0.275	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.857	-0.911	33.307	-8.321	-8.321	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.031	-0.007	33.117	0.240	0.240	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.024	-0.005	35.857	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.049	-0.031	33.749	0.064	0.064	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.024	0.024	33.258	-0.069	-0.069	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.028	0.007	28.833	-0.226	-0.226	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.035	-0.035	28.585	-0.061	-0.061	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.038	0.014	29.350	-0.147	-0.147	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.029	-0.001	30.460	0.101	0.101	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.004	30.827	0.117	0.117	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.710	-0.820	28.262	-10.413	-10.413	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.013	-0.019	26.844	0.328	0.328	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.932	-0.937	29.589	-10.040	-10.040	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.014	0.006	32.025	0.356	0.356	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.029	-0.030	32.628	0.580	0.580	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.030	-0.001	31.741	-0.338	-0.338	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.062	-0.015	25.640	-0.117	-0.117	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.043	0.012	29.780	0.181	0.181	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.025	-0.007	31.297	0.016	0.016	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.039	-0.003	30.821	0.226	0.226	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.057	0.028	35.647	-0.062	-0.062	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.716	-0.791	38.285	-7.618	-7.618	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.874	0.941	39.602	6.818	6.818	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.007	-0.005	41.215	-0.173	-0.173	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.034	0.002	41.808	0.214	0.214	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.013	0.001	41.759	-0.107	-0.107	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.000	0.002	37.599	-0.098	-0.098	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.007	0.004	36.716	-0.045	-0.045	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.014	0.014	31.189	-0.062	-0.062	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.011	0.007	32.116	0.183	0.183	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.017	-0.003	28.664	-0.050	-0.050	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.830	-0.893	25.044	-9.454	-9.454	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.035	-0.007	23.569	0.095	0.095	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.011	-0.007	19.192	-0.221	-0.221	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.025	-0.005	16.406	0.072	0.072	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.027	-0.021	16.483	-0.284	-0.284	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.018	0.004	12.302	-0.121	-0.121	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.022	-0.001	12.101	-0.725	-0.725	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.026	0.011	11.943	-0.138	-0.138	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.004	-0.005	12.000	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.025	0.020	7.989	0.013	0.013	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.004	0.000	7.592	0.109	0.109	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.006	0.006	9.747	0.067	0.067	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.007	-0.030	5.903	0.093	0.093	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.019	0.010	5.615	0.326	0.435	-0.001	-0.005	-0.104	0.000
211	A	211	ALA	0	-0.001	-0.008	6.599	-0.281	-0.281	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.022	-0.004	8.422	-0.032	-0.032	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.037	-0.013	2.907	-1.319	-0.533	2.170	-0.527	-2.428	0.001
214	A	214	ASN	0	-0.053	-0.035	5.916	-1.856	-1.736	-0.001	-0.001	-0.118	0.000
215	A	215	GLY	0	0.003	0.015	8.403	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.841	-0.905	10.957	-10.660	-10.660	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.920	0.923	12.605	10.593	10.593	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.039	-0.035	14.354	0.322	0.322	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.017	0.012	12.280	0.286	0.286	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.005	0.025	12.828	0.065	0.065	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.002	0.001	17.324	0.207	0.207	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.939	0.971	19.658	8.060	8.060	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.019	0.005	21.305	0.133	0.133	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.077	0.017	18.677	-0.265	-0.265	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.028	-0.038	19.686	0.250	0.250	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.037	0.017	20.920	-0.159	-0.159	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.077	0.038	18.044	0.077	0.077	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.008	-0.005	21.543	-0.124	-0.124	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.830	-0.868	24.635	-7.944	-7.944	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.042	0.025	19.550	0.088	0.088	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.021	-0.006	22.078	-0.047	-0.047	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.022	0.003	24.292	0.138	0.138	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.041	-0.022	24.393	0.170	0.170	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	-0.001	22.474	0.043	0.043	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.010	0.000	24.258	0.103	0.103	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.847	0.940	27.651	7.540	7.540	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.004	0.003	24.977	0.172	0.172	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.016	0.004	25.721	-0.096	-0.096	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.025	0.014	18.546	-0.169	-0.169	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.845	-0.904	19.983	-10.383	-10.383	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.050	-0.013	21.488	-0.102	-0.102	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.008	0.000	15.355	-0.280	-0.280	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.027	-0.009	18.523	0.235	0.235	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.006	-0.031	16.175	0.223	0.223	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.863	-0.921	16.095	-12.231	-12.231	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.020	0.015	14.228	-0.467	-0.467	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.028	-0.017	12.506	-0.357	-0.357	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.831	-0.908	11.581	-13.483	-13.483	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.054	-0.023	10.006	-1.029	-1.029	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.044	-0.019	7.868	-0.734	-0.734	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.025	0.022	7.216	0.464	0.464	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.018	-0.022	4.100	-0.268	-0.127	0.000	-0.027	-0.113	0.000
253	A	253	LEU	0	0.007	0.012	2.594	-1.816	-0.357	2.652	-1.196	-2.916	0.009
254	A	254	SER	0	-0.042	-0.027	3.915	0.163	0.324	0.002	-0.023	-0.141	0.000
255	A	255	ALA	0	-0.028	-0.020	5.338	0.292	0.292	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.043	-0.013	2.294	-14.314	-10.573	7.932	-2.766	-8.907	0.009
257	A	257	THR	0	-0.043	-0.043	4.528	0.502	0.869	0.000	-0.033	-0.335	0.000
258	A	258	GLY	0	-0.007	0.011	7.425	0.080	0.080	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.021	0.005	9.330	0.411	0.411	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.040	0.042	10.254	-0.350	-0.350	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.074	0.032	10.324	0.360	0.360	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.010	-0.013	12.567	0.278	0.278	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.771	-0.836	14.894	-9.697	-9.697	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.006	0.025	10.232	0.321	0.321	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.062	-0.032	14.383	0.125	0.125	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.016	0.021	16.953	0.277	0.277	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.018	-0.016	16.262	0.232	0.232	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.020	-0.003	16.217	0.162	0.162	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.860	0.921	18.369	8.246	8.246	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.857	-0.917	21.616	-7.757	-7.757	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.008	0.007	17.424	0.191	0.191	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.041	-0.005	21.161	0.151	0.151	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.031	-0.006	23.586	0.298	0.298	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.067	-0.036	25.243	0.359	0.359	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.029	0.028	24.647	0.127	0.127	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.006	-0.008	19.286	-0.042	-0.042	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.072	-0.031	23.532	0.108	0.108	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.050	0.033	26.180	0.093	0.093	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.859	0.959	21.798	8.117	8.117	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.009	-0.004	19.568	0.015	0.015	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.015	0.007	13.897	0.009	0.009	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.000	0.005	9.854	-0.149	-0.149	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.048	-0.016	14.520	-0.179	-0.179	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.022	-0.029	17.386	0.395	0.395	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.003	-0.018	18.920	0.070	0.070	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.051	-0.016	19.316	0.336	0.336	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.008	-0.021	17.393	-0.327	-0.327	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.784	-0.821	14.432	-10.971	-10.971	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.731	-0.824	14.773	-10.832	-10.832	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.746	-0.829	15.587	-11.417	-11.417	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.022	-0.004	9.888	-0.537	-0.537	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.007	0.011	11.067	0.103	0.103	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.055	0.007	7.632	-0.532	-0.532	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.016	0.006	6.389	-0.476	-0.476	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.745	-0.815	7.431	-19.142	-19.142	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.013	0.014	3.395	-1.857	-1.370	0.099	-0.096	-0.489	0.000
297	A	297	VAL	0	0.048	0.015	2.623	-3.744	-1.880	5.274	-2.995	-4.143	0.007
298	A	298	ARG	1	0.863	0.955	3.682	18.785	17.108	-0.025	2.189	-0.488	-0.001
299	A	299	GLN	0	0.008	-0.021	6.556	-2.547	-2.547	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.057	-0.036	2.705	-1.334	-0.873	3.480	-1.085	-2.855	0.000
301	A	301	SER	0	-0.066	-0.062	2.537	-13.638	-7.324	6.601	-4.132	-8.783	-0.012
302	A	302	GLY	0	-0.014	-0.002	2.416	-12.375	-10.866	3.390	-0.116	-4.783	-0.021
303	A	303	VAL	0	-0.063	-0.029	3.436	-2.415	-2.294	0.003	0.372	-0.496	-0.001
304	A	304	THR	0	-0.032	-0.010	5.662	3.282	3.282	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.033	-0.032	7.989	-1.196	-1.196	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.922	-0.945	11.624	-21.529	-21.529	0.000	0.000	0.000	0.000
307	A	615	HOH	0	-0.050	-0.048	30.977	0.132	0.132	0.000	0.000	0.000	0.000
308	A	618	HOH	0	0.002	-0.027	16.905	-0.212	-0.212	0.000	0.000	0.000	0.000
309	A	622	HOH	0	-0.051	-0.051	18.380	-0.116	-0.116	0.000	0.000	0.000	0.000
310	A	626	HOH	0	-0.029	-0.030	46.113	0.069	0.069	0.000	0.000	0.000	0.000
311	A	627	HOH	0	0.020	0.004	44.498	0.071	0.071	0.000	0.000	0.000	0.000
312	A	632	HOH	0	0.052	0.029	21.363	0.079	0.079	0.000	0.000	0.000	0.000
313	A	641	HOH	0	-0.040	-0.048	21.637	0.129	0.129	0.000	0.000	0.000	0.000
314	A	648	HOH	0	-0.002	-0.019	50.033	-0.062	-0.062	0.000	0.000	0.000	0.000
315	A	651	HOH	0	-0.032	-0.025	34.769	0.045	0.045	0.000	0.000	0.000	0.000
316	A	659	HOH	0	-0.025	-0.038	12.720	-0.168	-0.168	0.000	0.000	0.000	0.000
317	A	661	HOH	0	-0.007	-0.029	27.254	-0.019	-0.019	0.000	0.000	0.000	0.000
318	A	662	HOH	0	-0.011	-0.011	23.685	0.063	0.063	0.000	0.000	0.000	0.000
319	A	663	HOH	0	-0.036	-0.029	47.850	0.020	0.020	0.000	0.000	0.000	0.000
320	A	669	HOH	0	-0.012	-0.018	31.063	0.034	0.034	0.000	0.000	0.000	0.000
321	A	673	HOH	0	-0.025	-0.019	13.922	-0.192	-0.192	0.000	0.000	0.000	0.000
322	A	676	HOH	0	-0.011	-0.011	20.369	0.086	0.086	0.000	0.000	0.000	0.000
323	A	678	HOH	0	-0.007	-0.010	36.690	-0.052	-0.052	0.000	0.000	0.000	0.000
324	A	679	HOH	0	-0.005	-0.010	28.027	-0.104	-0.104	0.000	0.000	0.000	0.000
325	A	680	HOH	0	-0.004	-0.006	14.075	-0.339	-0.339	0.000	0.000	0.000	0.000
326	A	682	HOH	0	-0.041	-0.033	25.515	-0.034	-0.034	0.000	0.000	0.000	0.000
327	A	684	HOH	0	0.001	-0.003	45.565	-0.014	-0.014	0.000	0.000	0.000	0.000
328	A	685	HOH	0	0.004	-0.016	16.719	-0.034	-0.034	0.000	0.000	0.000	0.000
329	A	686	HOH	0	-0.042	-0.038	22.503	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	687	HOH	0	-0.028	-0.023	23.022	0.055	0.055	0.000	0.000	0.000	0.000
331	A	692	HOH	0	-0.021	-0.014	18.104	-0.118	-0.118	0.000	0.000	0.000	0.000
332	A	696	HOH	0	-0.017	-0.013	18.491	0.000	0.000	0.000	0.000	0.000	0.000
333	A	697	HOH	0	-0.010	-0.026	20.277	-0.211	-0.211	0.000	0.000	0.000	0.000
334	A	698	HOH	0	-0.005	-0.005	29.378	0.120	0.120	0.000	0.000	0.000	0.000
335	A	699	HOH	0	-0.002	-0.007	34.414	-0.092	-0.092	0.000	0.000	0.000	0.000
336	A	700	HOH	0	-0.040	-0.038	37.950	0.033	0.033	0.000	0.000	0.000	0.000
337	A	711	HOH	0	-0.030	-0.038	14.580	-0.143	-0.143	0.000	0.000	0.000	0.000
338	A	718	HOH	0	-0.006	-0.008	42.959	0.059	0.059	0.000	0.000	0.000	0.000
339	A	722	HOH	0	-0.051	-0.036	46.744	0.032	0.032	0.000	0.000	0.000	0.000
340	A	723	HOH	0	0.003	-0.003	27.358	-0.031	-0.031	0.000	0.000	0.000	0.000
341	A	728	HOH	0	-0.017	-0.013	41.609	0.023	0.023	0.000	0.000	0.000	0.000
342	A	730	HOH	0	-0.011	-0.007	41.194	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	731	HOH	0	-0.003	-0.003	12.672	-0.151	-0.151	0.000	0.000	0.000	0.000
344	A	735	HOH	0	-0.026	-0.048	12.303	-0.149	-0.149	0.000	0.000	0.000	0.000
345	A	737	HOH	0	-0.051	-0.043	25.670	0.085	0.085	0.000	0.000	0.000	0.000
346	A	739	HOH	0	-0.005	-0.004	30.621	-0.016	-0.016	0.000	0.000	0.000	0.000
347	A	743	HOH	0	-0.017	-0.027	25.619	0.221	0.221	0.000	0.000	0.000	0.000
348	A	750	HOH	0	-0.064	-0.048	21.804	0.065	0.065	0.000	0.000	0.000	0.000
349	A	753	HOH	0	-0.019	-0.011	25.370	-0.082	-0.082	0.000	0.000	0.000	0.000
350	A	761	HOH	0	-0.006	-0.033	39.243	0.060	0.060	0.000	0.000	0.000	0.000
351	A	763	HOH	0	0.006	0.001	36.941	0.007	0.007	0.000	0.000	0.000	0.000
352	A	769	HOH	0	-0.015	-0.025	18.196	-0.116	-0.116	0.000	0.000	0.000	0.000
353	A	780	HOH	0	-0.014	-0.023	29.476	-0.009	-0.009	0.000	0.000	0.000	0.000
354	A	783	HOH	0	0.036	0.021	49.208	-0.046	-0.046	0.000	0.000	0.000	0.000
355	A	784	HOH	0	-0.014	-0.012	9.753	-0.478	-0.478	0.000	0.000	0.000	0.000
356	A	793	HOH	0	0.004	0.010	47.578	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	796	HOH	0	0.001	-0.007	36.417	-0.097	-0.097	0.000	0.000	0.000	0.000
358	A	800	HOH	0	0.004	-0.008	24.070	-0.026	-0.026	0.000	0.000	0.000	0.000
359	A	808	HOH	0	-0.047	-0.030	25.246	-0.044	-0.044	0.000	0.000	0.000	0.000
360	A	810	HOH	0	0.001	-0.009	21.953	-0.091	-0.091	0.000	0.000	0.000	0.000
361	A	816	HOH	0	0.034	0.020	15.239	-0.054	-0.054	0.000	0.000	0.000	0.000
362	A	831	HOH	0	-0.014	-0.009	47.576	-0.024	-0.024	0.000	0.000	0.000	0.000
363	A	842	HOH	0	-0.014	-0.016	20.717	0.100	0.100	0.000	0.000	0.000	0.000
364	A	911	HOH	0	-0.044	-0.032	22.734	0.085	0.085	0.000	0.000	0.000	0.000
365	A	925	HOH	0	-0.017	-0.015	23.679	0.037	0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #366(A:502:93J )