FMO DATABASE

FMODB ID: YQ8N2

Calculation Name: 7C2Q-B-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7C2Q

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-09-22

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	332
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4024014.867948
FMO2-HF: Nuclear repulsion	3906753.445298
FMO2-HF: Total energy	-117261.422649
FMO2-MP2: Total energy	-117592.019949

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:3:PHE )

Summations of interaction energy for fragment #1(B:3:PHE )

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.
-17.652	-6.13	7.064	-5.064	-13.525	0.002

Interaction energy analysis for fragmet #1(B:3:PHE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.006

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].
3	B	5	LYS	1	0.866	0.932	3.803	-0.559	1.476	-0.023	-0.915	-1.098	0.005
4	B	6	MET	0	-0.002	-0.004	6.037	0.251	0.251	0.000	0.000	0.000	0.000
5	B	7	ALA	0	-0.010	0.003	8.628	-0.280	-0.280	0.000	0.000	0.000	0.000
6	B	8	PHE	0	0.032	0.001	11.701	0.083	0.083	0.000	0.000	0.000	0.000
7	B	9	PRO	0	0.003	-0.010	13.700	0.033	0.033	0.000	0.000	0.000	0.000
8	B	10	SER	0	0.008	-0.026	16.630	-0.035	-0.035	0.000	0.000	0.000	0.000
9	B	11	GLY	0	0.038	0.031	19.402	-0.015	-0.015	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.773	0.872	21.042	0.019	0.019	0.000	0.000	0.000	0.000
11	B	13	VAL	0	0.031	0.022	20.694	-0.009	-0.009	0.000	0.000	0.000	0.000
12	B	14	GLU	-1	-0.838	-0.904	22.026	0.094	0.094	0.000	0.000	0.000	0.000
13	B	15	GLY	0	-0.059	-0.016	25.177	0.000	0.000	0.000	0.000	0.000	0.000
14	B	16	CYS	0	-0.039	-0.018	26.730	-0.007	-0.007	0.000	0.000	0.000	0.000
15	B	17	MET	0	-0.039	0.016	25.842	-0.011	-0.011	0.000	0.000	0.000	0.000
16	B	18	VAL	0	-0.008	-0.003	28.799	0.007	0.007	0.000	0.000	0.000	0.000
17	B	19	GLN	0	-0.011	-0.009	31.717	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	20	VAL	0	0.000	-0.005	34.067	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	21	THR	0	0.033	0.018	36.264	0.000	0.000	0.000	0.000	0.000	0.000
20	B	22	CYS	0	-0.043	-0.007	39.200	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	23	GLY	0	0.008	0.006	41.541	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	24	THR	0	0.009	-0.005	42.488	0.002	0.002	0.000	0.000	0.000	0.000
23	B	25	THR	0	-0.043	0.002	36.915	0.002	0.002	0.000	0.000	0.000	0.000
24	B	26	THR	0	-0.007	-0.017	35.136	0.000	0.000	0.000	0.000	0.000	0.000
25	B	27	LEU	0	-0.049	-0.021	31.677	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	28	ASN	0	-0.040	-0.027	28.508	0.012	0.012	0.000	0.000	0.000	0.000
27	B	29	GLY	0	0.020	0.003	30.572	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	30	LEU	0	-0.009	-0.002	25.868	0.006	0.006	0.000	0.000	0.000	0.000
29	B	31	TRP	0	-0.014	-0.007	29.396	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	32	LEU	0	0.004	0.003	27.296	0.002	0.002	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.777	-0.884	31.443	-0.047	-0.047	0.000	0.000	0.000	0.000
32	B	34	ASP	-1	-0.790	-0.870	34.558	-0.027	-0.027	0.000	0.000	0.000	0.000
33	B	35	VAL	0	-0.022	-0.015	34.589	0.001	0.001	0.000	0.000	0.000	0.000
34	B	36	VAL	0	-0.001	-0.002	33.102	0.000	0.000	0.000	0.000	0.000	0.000
35	B	37	TYR	0	-0.017	-0.014	30.149	-0.004	-0.004	0.000	0.000	0.000	0.000
36	B	38	CYS	0	0.026	0.009	30.871	0.004	0.004	0.000	0.000	0.000	0.000
37	B	39	PRO	0	0.020	0.009	29.642	-0.004	-0.004	0.000	0.000	0.000	0.000
38	B	40	ARG	1	0.882	0.920	32.243	0.069	0.069	0.000	0.000	0.000	0.000
39	B	41	HIS	0	-0.060	-0.050	31.682	0.006	0.006	0.000	0.000	0.000	0.000
40	B	42	VAL	0	0.050	0.025	35.542	0.003	0.003	0.000	0.000	0.000	0.000
41	B	43	ILE	0	-0.036	-0.016	37.137	0.004	0.004	0.000	0.000	0.000	0.000
42	B	44	CYS	0	-0.096	-0.053	39.207	0.001	0.001	0.000	0.000	0.000	0.000
43	B	45	NME	0	0.037	0.033	40.593	0.001	0.001	0.000	0.000	0.000	0.000
44	B	50	ACE	0	0.041	0.013	41.593	0.001	0.001	0.000	0.000	0.000	0.000
45	B	51	ASN	0	-0.063	-0.037	41.890	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	52	PRO	0	0.033	0.042	39.661	0.002	0.002	0.000	0.000	0.000	0.000
47	B	53	ASN	0	0.017	-0.018	42.493	-0.005	-0.005	0.000	0.000	0.000	0.000
48	B	54	TYR	0	-0.005	-0.038	37.099	0.003	0.003	0.000	0.000	0.000	0.000
49	B	55	GLU	-1	-0.844	-0.911	42.113	-0.042	-0.042	0.000	0.000	0.000	0.000
50	B	56	ASP	-1	-0.834	-0.899	44.343	-0.027	-0.027	0.000	0.000	0.000	0.000
51	B	57	LEU	0	-0.022	-0.028	42.997	0.002	0.002	0.000	0.000	0.000	0.000
52	B	58	LEU	0	-0.025	-0.018	41.125	0.002	0.002	0.000	0.000	0.000	0.000
53	B	59	ILE	0	0.016	0.023	44.608	0.002	0.002	0.000	0.000	0.000	0.000
54	B	60	ARG	1	0.799	0.883	48.049	0.027	0.027	0.000	0.000	0.000	0.000
55	B	61	LYS	1	0.848	0.958	43.564	0.025	0.025	0.000	0.000	0.000	0.000
56	B	62	SER	0	0.018	0.001	47.163	0.000	0.000	0.000	0.000	0.000	0.000
57	B	63	ASN	0	0.027	0.012	45.194	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	64	HIS	0	0.013	0.003	45.340	0.001	0.001	0.000	0.000	0.000	0.000
59	B	65	ASN	0	-0.013	0.002	45.577	0.000	0.000	0.000	0.000	0.000	0.000
60	B	66	PHE	0	-0.012	-0.009	40.267	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	67	LEU	0	0.021	0.023	40.824	0.001	0.001	0.000	0.000	0.000	0.000
62	B	68	VAL	0	0.020	0.012	36.413	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	69	GLN	0	-0.015	-0.006	37.178	0.000	0.000	0.000	0.000	0.000	0.000
64	B	70	ALA	0	0.040	0.020	34.669	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	71	GLY	0	0.009	0.003	34.708	0.003	0.003	0.000	0.000	0.000	0.000
66	B	72	ASN	0	0.006	-0.011	35.803	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	73	VAL	0	-0.010	0.008	38.785	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	74	GLN	0	0.013	0.025	39.320	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	75	LEU	0	-0.021	-0.010	36.652	0.000	0.000	0.000	0.000	0.000	0.000
70	B	76	ARG	1	0.904	0.947	41.071	0.006	0.006	0.000	0.000	0.000	0.000
71	B	77	VAL	0	0.021	0.013	40.574	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	78	ILE	0	-0.075	-0.051	43.089	0.001	0.001	0.000	0.000	0.000	0.000
73	B	79	GLY	0	0.013	0.008	43.508	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	80	HIS	0	-0.067	-0.031	41.115	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	81	SER	0	0.033	0.015	39.731	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	82	MET	0	-0.013	0.008	37.352	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	83	GLN	0	0.060	0.030	32.730	0.004	0.004	0.000	0.000	0.000	0.000
78	B	84	ASN	0	0.027	0.024	32.548	0.001	0.001	0.000	0.000	0.000	0.000
79	B	85	CYS	0	-0.055	-0.029	31.662	0.006	0.006	0.000	0.000	0.000	0.000
80	B	86	VAL	0	-0.008	0.002	29.698	0.002	0.002	0.000	0.000	0.000	0.000
81	B	87	LEU	0	-0.033	-0.017	32.963	0.001	0.001	0.000	0.000	0.000	0.000
82	B	88	LYS	1	0.878	0.942	34.271	0.062	0.062	0.000	0.000	0.000	0.000
83	B	89	LEU	0	0.004	0.006	36.402	0.002	0.002	0.000	0.000	0.000	0.000
84	B	90	LYS	1	0.837	0.917	37.822	0.034	0.034	0.000	0.000	0.000	0.000
85	B	91	VAL	0	-0.012	-0.014	37.784	0.003	0.003	0.000	0.000	0.000	0.000
86	B	92	ASP	-1	-0.815	-0.911	40.760	-0.007	-0.007	0.000	0.000	0.000	0.000
87	B	93	THR	0	-0.025	0.002	39.039	0.002	0.002	0.000	0.000	0.000	0.000
88	B	94	ALA	0	0.002	-0.010	37.010	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	95	ASN	0	-0.006	-0.017	30.768	0.010	0.010	0.000	0.000	0.000	0.000
90	B	96	PRO	0	-0.004	0.007	33.735	-0.004	-0.004	0.000	0.000	0.000	0.000
91	B	97	LYS	1	0.916	0.961	29.553	-0.030	-0.030	0.000	0.000	0.000	0.000
92	B	98	THR	0	0.013	0.016	28.763	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	99	PRO	0	-0.028	0.004	24.530	0.000	0.000	0.000	0.000	0.000	0.000
94	B	100	LYS	1	0.947	0.956	24.581	0.084	0.084	0.000	0.000	0.000	0.000
95	B	101	TYR	0	-0.059	-0.028	24.102	-0.010	-0.010	0.000	0.000	0.000	0.000
96	B	102	LYS	1	0.978	0.985	23.004	0.161	0.161	0.000	0.000	0.000	0.000
97	B	103	PHE	0	-0.018	0.002	23.842	-0.004	-0.004	0.000	0.000	0.000	0.000
98	B	104	VAL	0	0.003	-0.004	19.757	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	105	ARG	1	0.793	0.884	22.314	0.167	0.167	0.000	0.000	0.000	0.000
100	B	106	ILE	0	-0.039	-0.012	16.135	-0.009	-0.009	0.000	0.000	0.000	0.000
101	B	107	GLN	0	0.025	-0.006	17.692	0.033	0.033	0.000	0.000	0.000	0.000
102	B	108	PRO	0	-0.008	-0.017	16.769	-0.032	-0.032	0.000	0.000	0.000	0.000
103	B	109	GLY	0	0.034	0.012	13.606	-0.011	-0.011	0.000	0.000	0.000	0.000
104	B	110	GLN	0	0.030	0.038	11.941	-0.062	-0.062	0.000	0.000	0.000	0.000
105	B	111	THR	0	-0.015	-0.022	8.244	0.110	0.110	0.000	0.000	0.000	0.000
106	B	112	PHE	0	-0.012	0.003	11.472	0.046	0.046	0.000	0.000	0.000	0.000
107	B	113	SER	0	0.032	0.024	12.548	0.030	0.030	0.000	0.000	0.000	0.000
108	B	114	VAL	0	-0.004	0.001	14.471	0.001	0.001	0.000	0.000	0.000	0.000
109	B	115	LEU	0	0.007	0.015	17.711	0.032	0.032	0.000	0.000	0.000	0.000
110	B	116	ALA	0	0.027	0.032	20.274	-0.013	-0.013	0.000	0.000	0.000	0.000
111	B	117	CYS	0	-0.040	-0.003	22.295	0.022	0.022	0.000	0.000	0.000	0.000
112	B	118	TYR	0	0.034	0.007	24.600	-0.014	-0.014	0.000	0.000	0.000	0.000
113	B	119	ASN	0	-0.009	-0.002	29.175	0.002	0.002	0.000	0.000	0.000	0.000
114	B	120	GLY	0	0.033	0.014	30.387	0.003	0.003	0.000	0.000	0.000	0.000
115	B	121	SER	0	-0.052	-0.011	29.479	0.004	0.004	0.000	0.000	0.000	0.000
116	B	122	PRO	0	-0.008	-0.027	24.250	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	123	SER	0	-0.061	-0.025	24.109	0.010	0.010	0.000	0.000	0.000	0.000
118	B	124	GLY	0	0.045	0.011	20.183	0.029	0.029	0.000	0.000	0.000	0.000
119	B	125	VAL	0	-0.026	-0.011	15.702	-0.037	-0.037	0.000	0.000	0.000	0.000
120	B	126	TYR	0	-0.001	0.000	13.744	0.048	0.048	0.000	0.000	0.000	0.000
121	B	127	GLN	0	0.055	0.031	8.372	0.100	0.100	0.000	0.000	0.000	0.000
122	B	128	CYS	0	-0.083	-0.031	11.509	0.002	0.002	0.000	0.000	0.000	0.000
123	B	129	ALA	0	0.076	0.030	10.905	-0.078	-0.078	0.000	0.000	0.000	0.000
124	B	130	MET	0	-0.033	0.012	12.753	0.070	0.070	0.000	0.000	0.000	0.000
125	B	131	ARG	1	0.717	0.835	12.697	0.412	0.412	0.000	0.000	0.000	0.000
126	B	132	PRO	0	0.094	0.045	16.146	0.023	0.023	0.000	0.000	0.000	0.000
127	B	133	ASN	0	-0.020	0.029	19.118	0.013	0.013	0.000	0.000	0.000	0.000
128	B	134	PHE	0	0.035	0.013	20.621	0.024	0.024	0.000	0.000	0.000	0.000
129	B	135	THR	0	-0.039	-0.011	20.930	0.018	0.018	0.000	0.000	0.000	0.000
130	B	136	ILE	0	0.027	0.010	16.684	-0.030	-0.030	0.000	0.000	0.000	0.000
131	B	137	LYS	1	0.912	0.955	15.564	0.347	0.347	0.000	0.000	0.000	0.000
132	B	138	GLY	0	0.057	0.017	16.237	-0.016	-0.016	0.000	0.000	0.000	0.000
133	B	139	NME	0	-0.029	0.005	18.423	0.008	0.008	0.000	0.000	0.000	0.000
134	B	142	ACE	0	0.016	-0.003	30.494	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	143	GLY	0	0.046	0.012	29.475	0.002	0.002	0.000	0.000	0.000	0.000
136	B	144	SER	0	0.056	0.041	25.162	0.002	0.002	0.000	0.000	0.000	0.000
137	B	145	CYS	0	-0.035	0.000	26.478	-0.010	-0.010	0.000	0.000	0.000	0.000
138	B	146	GLY	0	0.053	0.010	27.792	0.009	0.009	0.000	0.000	0.000	0.000
139	B	147	SER	0	-0.059	-0.024	23.090	0.005	0.005	0.000	0.000	0.000	0.000
140	B	148	VAL	0	-0.002	-0.012	22.227	-0.015	-0.015	0.000	0.000	0.000	0.000
141	B	149	GLY	0	-0.008	-0.018	18.626	0.008	0.008	0.000	0.000	0.000	0.000
142	B	150	PHE	0	-0.034	-0.038	17.126	0.002	0.002	0.000	0.000	0.000	0.000
143	B	151	ASN	0	0.050	0.026	12.916	-0.076	-0.076	0.000	0.000	0.000	0.000
144	B	152	ILE	0	-0.041	-0.014	14.827	0.043	0.043	0.000	0.000	0.000	0.000
145	B	153	ASP	-1	-0.807	-0.874	14.763	-0.345	-0.345	0.000	0.000	0.000	0.000
146	B	154	TYR	0	0.021	-0.002	14.617	0.041	0.041	0.000	0.000	0.000	0.000
147	B	155	ASP	-1	-0.783	-0.871	18.621	-0.029	-0.029	0.000	0.000	0.000	0.000
148	B	156	CYS	0	-0.064	-0.013	20.465	0.020	0.020	0.000	0.000	0.000	0.000
149	B	157	VAL	0	0.017	0.017	19.631	-0.022	-0.022	0.000	0.000	0.000	0.000
150	B	158	SER	0	0.000	-0.013	18.797	0.010	0.010	0.000	0.000	0.000	0.000
151	B	159	PHE	0	0.022	0.008	19.378	-0.017	-0.017	0.000	0.000	0.000	0.000
152	B	160	CYS	0	0.038	0.023	18.104	-0.005	-0.005	0.000	0.000	0.000	0.000
153	B	161	TYR	0	-0.017	0.017	19.990	-0.007	-0.007	0.000	0.000	0.000	0.000
154	B	162	MET	0	0.023	0.030	21.799	0.015	0.015	0.000	0.000	0.000	0.000
155	B	163	HIS	0	-0.018	0.001	23.601	-0.018	-0.018	0.000	0.000	0.000	0.000
156	B	164	HIS	1	0.799	0.895	25.124	0.094	0.094	0.000	0.000	0.000	0.000
157	B	165	MET	0	0.002	0.013	27.202	0.010	0.010	0.000	0.000	0.000	0.000
158	B	166	GLU	-1	-0.734	-0.862	25.763	-0.066	-0.066	0.000	0.000	0.000	0.000
159	B	167	LEU	0	-0.030	-0.010	25.511	0.005	0.005	0.000	0.000	0.000	0.000
160	B	168	PRO	0	0.031	0.014	27.508	0.003	0.003	0.000	0.000	0.000	0.000
161	B	169	THR	0	-0.044	-0.026	24.906	0.006	0.006	0.000	0.000	0.000	0.000
162	B	170	GLY	0	0.012	0.009	24.536	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	171	VAL	0	-0.048	-0.007	20.560	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	172	HIS	1	0.720	0.858	20.821	0.104	0.104	0.000	0.000	0.000	0.000
165	B	173	ALA	0	0.083	0.037	22.604	-0.019	-0.019	0.000	0.000	0.000	0.000
166	B	174	GLY	0	0.024	-0.010	24.570	0.016	0.016	0.000	0.000	0.000	0.000
167	B	175	THR	0	-0.051	-0.027	25.421	-0.004	-0.004	0.000	0.000	0.000	0.000
168	B	176	ASP	-1	-0.698	-0.830	24.120	-0.136	-0.136	0.000	0.000	0.000	0.000
169	B	177	LEU	0	0.014	0.005	23.850	0.014	0.014	0.000	0.000	0.000	0.000
170	B	178	GLU	-1	-0.898	-0.891	26.985	-0.105	-0.105	0.000	0.000	0.000	0.000
171	B	179	GLY	0	-0.008	0.008	28.873	0.006	0.006	0.000	0.000	0.000	0.000
172	B	180	ASN	0	-0.045	-0.044	28.116	0.010	0.010	0.000	0.000	0.000	0.000
173	B	181	PHE	0	0.005	-0.008	27.160	-0.005	-0.005	0.000	0.000	0.000	0.000
174	B	182	TYR	0	-0.029	0.015	21.578	-0.010	-0.010	0.000	0.000	0.000	0.000
175	B	183	GLY	0	0.088	0.028	24.794	0.004	0.004	0.000	0.000	0.000	0.000
176	B	184	PRO	0	-0.046	0.001	26.091	0.009	0.009	0.000	0.000	0.000	0.000
177	B	185	PHE	0	-0.002	-0.007	24.910	0.007	0.007	0.000	0.000	0.000	0.000
178	B	186	VAL	0	0.021	0.013	30.431	0.001	0.001	0.000	0.000	0.000	0.000
179	B	187	ASP	-1	-0.734	-0.790	32.702	-0.063	-0.063	0.000	0.000	0.000	0.000
180	B	188	ARG	1	0.871	0.933	34.007	0.060	0.060	0.000	0.000	0.000	0.000
181	B	189	GLN	0	0.032	0.012	35.301	-0.005	-0.005	0.000	0.000	0.000	0.000
182	B	190	THR	0	0.003	0.010	36.482	0.003	0.003	0.000	0.000	0.000	0.000
183	B	191	ALA	0	0.021	0.018	35.641	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	192	GLN	0	0.015	-0.002	31.682	-0.009	-0.009	0.000	0.000	0.000	0.000
185	B	193	ALA	0	0.020	-0.002	29.415	0.003	0.003	0.000	0.000	0.000	0.000
186	B	194	ALA	0	-0.003	0.009	24.336	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	195	GLY	0	0.033	0.017	26.262	0.007	0.007	0.000	0.000	0.000	0.000
188	B	196	THR	0	-0.013	-0.014	24.660	-0.003	-0.003	0.000	0.000	0.000	0.000
189	B	197	ASP	-1	-0.805	-0.899	18.217	-0.297	-0.297	0.000	0.000	0.000	0.000
190	B	198	THR	0	0.002	0.022	18.774	0.016	0.016	0.000	0.000	0.000	0.000
191	B	199	THR	0	-0.013	0.000	13.508	-0.024	-0.024	0.000	0.000	0.000	0.000
192	B	200	ILE	0	-0.031	-0.016	12.129	0.038	0.038	0.000	0.000	0.000	0.000
193	B	201	THR	0	0.023	-0.025	12.176	-0.084	-0.084	0.000	0.000	0.000	0.000
194	B	202	VAL	0	0.024	0.007	11.912	-0.033	-0.033	0.000	0.000	0.000	0.000
195	B	203	ASN	0	-0.007	-0.003	8.432	-0.032	-0.032	0.000	0.000	0.000	0.000
196	B	204	VAL	0	0.004	0.022	7.648	-0.146	-0.146	0.000	0.000	0.000	0.000
197	B	205	LEU	0	-0.005	-0.004	9.049	0.021	0.021	0.000	0.000	0.000	0.000
198	B	206	ALA	0	0.025	0.016	6.657	0.066	0.066	0.000	0.000	0.000	0.000
199	B	207	TRP	0	0.015	0.005	3.094	-0.181	0.790	0.053	-0.188	-0.837	0.000
200	B	208	LEU	0	0.010	-0.003	5.689	0.439	0.439	0.000	0.000	0.000	0.000
201	B	209	TYR	0	-0.035	-0.052	8.252	0.093	0.093	0.000	0.000	0.000	0.000
202	B	210	ALA	0	0.035	0.022	3.218	-1.486	-0.206	0.460	-0.562	-1.178	0.006
203	B	211	ALA	0	-0.005	0.002	5.313	-0.236	0.004	0.000	-0.008	-0.232	0.000
204	B	212	VAL	0	-0.014	0.001	6.234	-0.080	-0.080	0.000	0.000	0.000	0.000
205	B	213	ILE	0	-0.031	-0.005	5.822	0.003	0.003	0.000	0.000	0.000	0.000
206	B	214	ASN	0	-0.123	-0.065	2.894	-1.567	-0.166	0.250	-0.523	-1.129	0.000
207	B	215	GLY	0	-0.018	-0.003	6.397	0.028	0.028	0.000	0.000	0.000	0.000
208	B	216	ASP	-1	-0.885	-0.950	7.808	-0.334	-0.334	0.000	0.000	0.000	0.000
209	B	217	ARG	1	0.978	0.958	9.681	0.122	0.122	0.000	0.000	0.000	0.000
210	B	218	TRP	0	-0.034	-0.015	11.535	0.014	0.014	0.000	0.000	0.000	0.000
211	B	219	PHE	0	0.023	0.011	9.685	0.003	0.003	0.000	0.000	0.000	0.000
212	B	220	LEU	0	-0.012	0.005	14.057	-0.007	-0.007	0.000	0.000	0.000	0.000
213	B	221	ASN	0	-0.004	-0.004	16.528	0.029	0.029	0.000	0.000	0.000	0.000
214	B	222	ARG	1	0.943	0.971	20.296	0.084	0.084	0.000	0.000	0.000	0.000
215	B	223	PHE	0	-0.033	-0.012	22.750	0.008	0.008	0.000	0.000	0.000	0.000
216	B	224	THR	0	0.076	0.037	22.275	-0.016	-0.016	0.000	0.000	0.000	0.000
217	B	225	THR	0	-0.040	-0.017	21.402	0.015	0.015	0.000	0.000	0.000	0.000
218	B	226	THR	0	0.003	-0.025	24.144	-0.007	-0.007	0.000	0.000	0.000	0.000
219	B	227	LEU	0	0.049	0.012	21.106	-0.004	-0.004	0.000	0.000	0.000	0.000
220	B	228	ASN	0	-0.031	-0.019	23.749	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	229	ASP	-1	-0.794	-0.875	26.277	-0.139	-0.139	0.000	0.000	0.000	0.000
222	B	230	PHE	0	-0.022	-0.012	17.080	0.000	0.000	0.000	0.000	0.000	0.000
223	B	231	ASN	0	0.054	0.021	21.540	-0.020	-0.020	0.000	0.000	0.000	0.000
224	B	232	LEU	0	-0.012	0.006	23.407	0.001	0.001	0.000	0.000	0.000	0.000
225	B	233	VAL	0	-0.038	-0.023	21.912	0.005	0.005	0.000	0.000	0.000	0.000
226	B	234	ALA	0	-0.031	-0.016	19.837	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	235	MET	0	0.015	-0.004	21.438	-0.003	-0.003	0.000	0.000	0.000	0.000
228	B	236	LYS	1	0.854	0.945	24.061	0.161	0.161	0.000	0.000	0.000	0.000
229	B	237	TYR	0	0.004	-0.001	20.217	0.014	0.014	0.000	0.000	0.000	0.000
230	B	238	ASN	0	-0.048	-0.019	20.213	-0.017	-0.017	0.000	0.000	0.000	0.000
231	B	239	TYR	0	0.013	-0.015	14.197	-0.049	-0.049	0.000	0.000	0.000	0.000
232	B	240	GLU	-1	-0.897	-0.947	17.287	-0.248	-0.248	0.000	0.000	0.000	0.000
233	B	241	PRO	0	-0.038	0.009	18.715	-0.013	-0.013	0.000	0.000	0.000	0.000
234	B	242	LEU	0	0.002	-0.006	15.750	-0.021	-0.021	0.000	0.000	0.000	0.000
235	B	243	THR	0	0.001	-0.030	19.062	0.026	0.026	0.000	0.000	0.000	0.000
236	B	244	GLN	0	-0.006	-0.029	19.703	-0.008	-0.008	0.000	0.000	0.000	0.000
237	B	245	ASP	-1	-0.823	-0.891	18.797	-0.325	-0.325	0.000	0.000	0.000	0.000
238	B	246	HIS	0	0.049	0.028	15.719	-0.043	-0.043	0.000	0.000	0.000	0.000
239	B	247	VAL	0	-0.027	-0.014	15.516	-0.038	-0.038	0.000	0.000	0.000	0.000
240	B	248	ASP	-1	-0.853	-0.923	17.059	-0.273	-0.273	0.000	0.000	0.000	0.000
241	B	249	ILE	0	-0.050	-0.022	12.823	-0.022	-0.022	0.000	0.000	0.000	0.000
242	B	250	LEU	0	-0.028	-0.019	10.663	-0.070	-0.070	0.000	0.000	0.000	0.000
243	B	251	GLY	0	0.039	0.028	13.325	0.009	0.009	0.000	0.000	0.000	0.000
244	B	252	PRO	0	-0.014	-0.020	11.902	0.023	0.023	0.000	0.000	0.000	0.000
245	B	253	LEU	0	0.025	0.016	7.233	0.015	0.015	0.000	0.000	0.000	0.000
246	B	254	SER	0	-0.005	0.016	11.097	0.065	0.065	0.000	0.000	0.000	0.000
247	B	255	ALA	0	-0.050	-0.021	14.489	0.042	0.042	0.000	0.000	0.000	0.000
248	B	256	GLN	0	-0.039	-0.016	8.922	0.033	0.033	0.000	0.000	0.000	0.000
249	B	257	THR	0	-0.022	-0.030	10.595	0.051	0.051	0.000	0.000	0.000	0.000
250	B	258	GLY	0	-0.006	0.007	13.371	0.037	0.037	0.000	0.000	0.000	0.000
251	B	259	ILE	0	-0.030	0.002	14.548	0.024	0.024	0.000	0.000	0.000	0.000
252	B	260	ALA	0	0.053	0.036	15.634	-0.033	-0.033	0.000	0.000	0.000	0.000
253	B	261	VAL	0	0.065	0.038	15.169	0.004	0.004	0.000	0.000	0.000	0.000
254	B	262	LEU	0	-0.006	-0.013	16.917	-0.003	-0.003	0.000	0.000	0.000	0.000
255	B	263	ASP	-1	-0.911	-0.948	18.714	-0.183	-0.183	0.000	0.000	0.000	0.000
256	B	264	MET	0	0.048	0.018	11.416	0.010	0.010	0.000	0.000	0.000	0.000
257	B	265	CYS	0	-0.085	-0.041	15.996	-0.013	-0.013	0.000	0.000	0.000	0.000
258	B	266	ALA	0	-0.037	-0.011	17.692	0.007	0.007	0.000	0.000	0.000	0.000
259	B	267	SER	0	0.030	0.007	15.760	0.015	0.015	0.000	0.000	0.000	0.000
260	B	268	LEU	0	0.002	0.009	13.417	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	269	LYS	1	0.906	0.949	16.127	0.173	0.173	0.000	0.000	0.000	0.000
262	B	270	GLU	-1	-0.925	-0.963	19.477	-0.140	-0.140	0.000	0.000	0.000	0.000
263	B	271	LEU	0	0.002	0.002	13.098	0.009	0.009	0.000	0.000	0.000	0.000
264	B	272	LEU	0	-0.070	-0.031	16.283	0.005	0.005	0.000	0.000	0.000	0.000
265	B	273	GLN	0	-0.062	-0.024	18.850	0.020	0.020	0.000	0.000	0.000	0.000
266	B	274	ASN	0	-0.058	-0.035	20.546	0.028	0.028	0.000	0.000	0.000	0.000
267	B	275	GLY	0	0.002	0.024	17.505	0.013	0.013	0.000	0.000	0.000	0.000
268	B	276	MET	0	-0.032	-0.029	13.070	0.017	0.017	0.000	0.000	0.000	0.000
269	B	277	ASN	0	-0.054	-0.025	15.932	0.013	0.013	0.000	0.000	0.000	0.000
270	B	278	NME	0	0.046	0.036	15.286	0.017	0.017	0.000	0.000	0.000	0.000
271	B	279	ACE	0	-0.010	-0.012	9.365	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	280	THR	0	-0.056	-0.035	9.608	0.067	0.067	0.000	0.000	0.000	0.000
273	B	281	ILE	0	0.032	0.045	7.103	0.045	0.045	0.000	0.000	0.000	0.000
274	B	282	LEU	0	-0.009	-0.001	2.322	-2.333	-0.806	2.034	-0.949	-2.611	0.001
275	B	283	GLY	0	-0.036	-0.005	3.976	-0.738	-0.571	0.001	-0.067	-0.101	0.000
276	B	284	SER	0	-0.040	-0.014	6.130	0.212	0.212	0.000	0.000	0.000	0.000
277	B	285	ALA	0	0.010	-0.014	7.648	0.132	0.132	0.000	0.000	0.000	0.000
278	B	286	LEU	0	0.003	-0.004	11.298	0.029	0.029	0.000	0.000	0.000	0.000
279	B	287	LEU	0	0.013	0.009	9.646	-0.120	-0.120	0.000	0.000	0.000	0.000
280	B	288	GLU	-1	-0.778	-0.875	5.614	-1.199	-1.199	0.000	0.000	0.000	0.000
281	B	289	ASP	-1	-0.711	-0.804	7.756	-0.592	-0.592	0.000	0.000	0.000	0.000
282	B	290	GLU	-1	-0.823	-0.910	7.685	-0.367	-0.367	0.000	0.000	0.000	0.000
283	B	291	PHE	0	0.009	0.007	2.673	-3.434	-1.686	3.548	-1.089	-4.207	-0.010
284	B	292	THR	0	-0.029	-0.025	5.387	0.133	0.174	0.000	-0.002	-0.039	0.000
285	B	293	PRO	0	0.047	-0.005	6.206	-0.347	-0.347	0.000	0.000	0.000	0.000
286	B	294	PHE	0	-0.023	-0.008	7.448	-0.133	-0.133	0.000	0.000	0.000	0.000
287	B	295	ASP	-1	-0.706	-0.828	4.922	-1.112	-1.112	0.000	0.000	0.000	0.000
288	B	296	VAL	0	-0.030	0.001	2.468	-2.085	-0.657	0.738	-0.613	-1.554	0.002
289	B	297	VAL	0	-0.080	-0.031	3.519	-0.737	-0.235	0.003	-0.135	-0.370	-0.002
290	B	298	ARG	0	-0.110	-0.032	4.501	-1.287	-1.105	0.000	-0.013	-0.169	0.000
291	B	302	HOH	0	-0.028	-0.027	42.556	0.000	0.000	0.000	0.000	0.000	0.000
292	B	304	HOH	0	-0.045	-0.042	14.171	0.028	0.028	0.000	0.000	0.000	0.000
293	B	305	HOH	0	-0.055	-0.050	18.648	0.007	0.007	0.000	0.000	0.000	0.000
294	B	306	HOH	0	-0.041	-0.037	6.712	0.117	0.117	0.000	0.000	0.000	0.000
295	B	307	HOH	0	-0.022	-0.017	29.203	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	308	HOH	0	-0.016	-0.011	9.041	-0.045	-0.045	0.000	0.000	0.000	0.000
297	B	309	HOH	0	0.012	-0.004	30.742	0.002	0.002	0.000	0.000	0.000	0.000
298	B	310	HOH	0	-0.012	-0.010	31.489	-0.003	-0.003	0.000	0.000	0.000	0.000
299	B	311	HOH	0	-0.011	-0.016	24.845	0.002	0.002	0.000	0.000	0.000	0.000
300	B	312	HOH	0	-0.059	-0.050	27.311	0.000	0.000	0.000	0.000	0.000	0.000
301	B	313	HOH	0	-0.058	-0.054	11.161	0.014	0.014	0.000	0.000	0.000	0.000
302	B	314	HOH	0	-0.064	-0.058	26.348	0.005	0.005	0.000	0.000	0.000	0.000
303	B	315	HOH	0	-0.020	-0.026	38.441	0.002	0.002	0.000	0.000	0.000	0.000
304	B	316	HOH	0	-0.002	0.003	32.880	-0.002	-0.002	0.000	0.000	0.000	0.000
305	B	317	HOH	0	-0.021	-0.013	9.329	-0.021	-0.021	0.000	0.000	0.000	0.000
306	B	319	HOH	0	-0.026	-0.018	10.058	0.022	0.022	0.000	0.000	0.000	0.000
307	B	321	HOH	0	-0.009	-0.007	12.353	-0.029	-0.029	0.000	0.000	0.000	0.000
308	B	322	HOH	0	0.019	-0.007	23.930	0.006	0.006	0.000	0.000	0.000	0.000
309	B	323	HOH	0	-0.013	-0.020	31.878	0.002	0.002	0.000	0.000	0.000	0.000
310	B	324	HOH	0	-0.021	-0.032	23.173	-0.007	-0.007	0.000	0.000	0.000	0.000
311	B	325	HOH	0	-0.025	-0.037	23.107	0.005	0.005	0.000	0.000	0.000	0.000
312	B	326	HOH	0	-0.009	-0.033	6.557	-0.103	-0.103	0.000	0.000	0.000	0.000
313	B	328	HOH	0	0.007	-0.002	33.993	0.000	0.000	0.000	0.000	0.000	0.000
314	B	330	HOH	0	-0.006	-0.018	23.993	0.005	0.005	0.000	0.000	0.000	0.000
315	B	331	HOH	0	0.031	0.019	24.355	-0.005	-0.005	0.000	0.000	0.000	0.000
316	B	332	HOH	0	-0.017	-0.020	12.629	-0.035	-0.035	0.000	0.000	0.000	0.000
317	B	333	HOH	0	0.002	-0.003	25.014	0.001	0.001	0.000	0.000	0.000	0.000
318	B	334	HOH	0	-0.005	-0.008	17.531	-0.012	-0.012	0.000	0.000	0.000	0.000
319	B	337	HOH	0	-0.026	-0.032	33.431	0.000	0.000	0.000	0.000	0.000	0.000
320	B	338	HOH	0	0.015	0.008	27.889	0.000	0.000	0.000	0.000	0.000	0.000
321	B	339	HOH	0	-0.033	-0.030	30.069	0.003	0.003	0.000	0.000	0.000	0.000
322	B	341	HOH	0	-0.004	-0.034	33.789	0.000	0.000	0.000	0.000	0.000	0.000
323	B	342	HOH	0	0.003	0.000	44.867	0.001	0.001	0.000	0.000	0.000	0.000
324	B	343	HOH	0	-0.008	-0.014	36.627	0.001	0.001	0.000	0.000	0.000	0.000
325	B	345	HOH	0	-0.017	-0.014	16.067	-0.018	-0.018	0.000	0.000	0.000	0.000
326	B	346	HOH	0	-0.001	-0.004	25.310	-0.003	-0.003	0.000	0.000	0.000	0.000
327	B	347	HOH	0	-0.040	-0.033	39.549	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	348	HOH	0	0.029	0.013	49.981	0.000	0.000	0.000	0.000	0.000	0.000
329	B	349	HOH	0	-0.030	-0.031	23.062	0.007	0.007	0.000	0.000	0.000	0.000
330	B	351	HOH	0	-0.001	-0.003	27.860	-0.001	-0.001	0.000	0.000	0.000	0.000
331	B	354	HOH	0	0.035	0.021	27.738	-0.006	-0.006	0.000	0.000	0.000	0.000
332	B	355	HOH	0	-0.001	-0.002	29.531	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:PHE )