FMO DATABASE

FMODB ID: KRNM3

Calculation Name: 7M8O-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-(3-{3-chloro-5-[(3-fluorophenyl)methoxy]phenyl}-2-oxo-2h-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1h,3h)-dione

ligand 3-letter code: YSM

PDB ID: 7M8O

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-08-02

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	349
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4155226.905823
FMO2-HF: Nuclear repulsion	4035321.602021
FMO2-HF: Total energy	-119905.303803
FMO2-MP2: Total energy	-120242.102884

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:1:SER )

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

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.
-9.832	-5.08	1.532	-3.294	-2.99	-0.013

Interaction energy analysis for fragmet #1(B:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / 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	3	PHE	0	0.022	0.011	3.799	-2.707	-0.473	-0.017	-1.271	-0.945	0.006
4	B	4	ARG	1	0.878	0.926	6.649	1.677	1.677	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.857	0.929	9.871	0.507	0.507	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.008	0.011	8.399	0.198	0.198	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.040	0.024	13.287	0.078	0.078	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.001	-0.003	15.719	-0.085	-0.085	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.044	0.016	15.989	0.054	0.054	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.048	0.013	18.688	0.016	0.016	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.050	0.044	22.176	0.039	0.039	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.849	0.903	22.368	0.420	0.420	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.034	0.020	25.122	0.027	0.027	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.793	-0.865	23.915	-0.350	-0.350	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.035	0.003	28.106	0.021	0.021	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.023	-0.009	30.057	0.020	0.020	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.022	0.016	30.215	0.005	0.005	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.021	-0.007	33.108	0.007	0.007	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.040	0.020	36.699	-0.005	-0.005	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.011	-0.004	39.117	0.005	0.005	0.000	0.000	0.000	0.000
21	B	21	THR	0	-0.004	-0.009	41.999	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.027	-0.004	45.073	0.004	0.004	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.052	0.039	47.953	0.000	0.000	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.028	-0.031	48.654	0.000	0.000	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.029	0.010	43.880	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.021	-0.024	40.623	0.002	0.002	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.028	-0.009	38.559	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.059	-0.040	34.666	0.000	0.000	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.036	0.008	36.674	0.005	0.005	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.019	-0.015	31.347	-0.010	-0.010	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.044	-0.014	34.986	0.008	0.008	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.014	-0.018	32.227	-0.013	-0.013	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.803	-0.899	36.278	-0.161	-0.161	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.818	-0.860	38.762	-0.124	-0.124	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.006	-0.004	40.167	0.008	0.008	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.001	-0.010	38.862	-0.010	-0.010	0.000	0.000	0.000	0.000
37	B	37	TYR	0	0.008	-0.006	36.806	0.009	0.009	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.035	0.019	37.499	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.040	0.014	37.642	0.003	0.003	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.847	0.915	40.269	0.119	0.119	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.051	-0.038	39.462	0.009	0.009	0.000	0.000	0.000	0.000
42	B	42	VAL	0	-0.013	-0.013	42.880	0.003	0.003	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.014	-0.019	44.708	0.003	0.003	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.083	-0.011	47.444	0.005	0.005	0.000	0.000	0.000	0.000
45	B	45	THR	0	-0.001	-0.017	48.641	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	46	SER	0	-0.009	-0.032	49.089	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.895	-0.946	50.076	-0.076	-0.076	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.789	-0.875	51.174	-0.082	-0.082	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.085	-0.035	43.705	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.015	0.012	48.519	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.091	-0.058	50.692	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.018	0.034	48.223	0.003	0.003	0.000	0.000	0.000	0.000
53	B	53	ASN	0	-0.001	-0.003	51.450	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.025	-0.030	45.904	0.000	0.000	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.849	-0.925	50.425	-0.094	-0.094	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.982	-0.983	53.046	-0.071	-0.071	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.022	-0.005	51.447	0.001	0.001	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.093	-0.025	49.229	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	59	NME	0	-0.021	-0.007	52.954	0.003	0.003	0.000	0.000	0.000	0.000
60	B	61	ACE	0	0.078	0.035	54.414	0.000	0.000	0.000	0.000	0.000	0.000
61	B	62	SER	0	-0.007	-0.026	54.251	0.002	0.002	0.000	0.000	0.000	0.000
62	B	63	ASN	0	0.018	0.038	51.265	-0.003	-0.003	0.000	0.000	0.000	0.000
63	B	64	HIS	0	0.033	-0.002	51.115	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	65	ASN	0	-0.115	-0.046	52.129	0.001	0.001	0.000	0.000	0.000	0.000
65	B	66	PHE	0	0.066	0.033	46.830	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	67	LEU	0	-0.012	0.007	46.680	0.000	0.000	0.000	0.000	0.000	0.000
67	B	68	VAL	0	0.031	0.018	41.506	-0.006	-0.006	0.000	0.000	0.000	0.000
68	B	69	GLN	0	-0.002	-0.002	41.320	0.007	0.007	0.000	0.000	0.000	0.000
69	B	70	ALA	0	0.047	0.031	38.247	-0.010	-0.010	0.000	0.000	0.000	0.000
70	B	71	GLY	0	0.019	0.017	37.379	0.005	0.005	0.000	0.000	0.000	0.000
71	B	72	ASN	0	-0.056	-0.042	38.132	0.006	0.006	0.000	0.000	0.000	0.000
72	B	73	VAL	0	-0.012	-0.010	41.079	0.007	0.007	0.000	0.000	0.000	0.000
73	B	74	GLN	0	0.009	0.013	42.702	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	75	LEU	0	-0.025	-0.014	40.997	0.002	0.002	0.000	0.000	0.000	0.000
75	B	76	ARG	1	0.885	0.932	45.006	0.090	0.090	0.000	0.000	0.000	0.000
76	B	77	VAL	0	0.039	0.023	46.238	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	78	ILE	0	-0.061	-0.032	48.561	0.006	0.006	0.000	0.000	0.000	0.000
78	B	79	GLY	0	-0.011	-0.013	49.362	0.004	0.004	0.000	0.000	0.000	0.000
79	B	80	HIS	0	-0.018	-0.008	47.771	-0.005	-0.005	0.000	0.000	0.000	0.000
80	B	81	SER	0	-0.012	-0.002	47.110	0.003	0.003	0.000	0.000	0.000	0.000
81	B	82	MET	0	0.018	0.020	45.630	-0.006	-0.006	0.000	0.000	0.000	0.000
82	B	83	GLN	0	0.014	0.017	41.062	0.002	0.002	0.000	0.000	0.000	0.000
83	B	84	ASN	0	-0.022	-0.002	41.428	0.000	0.000	0.000	0.000	0.000	0.000
84	B	85	CYS	0	-0.027	-0.003	40.503	0.006	0.006	0.000	0.000	0.000	0.000
85	B	86	VAL	0	-0.003	0.008	37.906	-0.003	-0.003	0.000	0.000	0.000	0.000
86	B	87	LEU	0	-0.021	-0.013	41.178	0.007	0.007	0.000	0.000	0.000	0.000
87	B	88	LYS	1	0.889	0.935	41.247	0.129	0.129	0.000	0.000	0.000	0.000
88	B	89	LEU	0	0.004	-0.004	42.850	0.008	0.008	0.000	0.000	0.000	0.000
89	B	90	LYS	1	0.852	0.907	43.491	0.112	0.112	0.000	0.000	0.000	0.000
90	B	91	VAL	0	-0.035	-0.026	42.445	0.004	0.004	0.000	0.000	0.000	0.000
91	B	92	ASP	-1	-0.839	-0.913	45.666	-0.095	-0.095	0.000	0.000	0.000	0.000
92	B	93	THR	0	-0.028	-0.007	43.151	0.002	0.002	0.000	0.000	0.000	0.000
93	B	94	ALA	0	0.030	-0.020	40.246	-0.004	-0.004	0.000	0.000	0.000	0.000
94	B	95	ASN	0	-0.025	-0.017	33.937	0.004	0.004	0.000	0.000	0.000	0.000
95	B	96	PRO	0	0.006	0.010	36.455	-0.005	-0.005	0.000	0.000	0.000	0.000
96	B	97	LYS	1	0.810	0.908	31.444	0.194	0.194	0.000	0.000	0.000	0.000
97	B	98	THR	0	0.041	0.024	31.494	-0.018	-0.018	0.000	0.000	0.000	0.000
98	B	99	PRO	0	-0.043	-0.005	28.068	0.000	0.000	0.000	0.000	0.000	0.000
99	B	100	LYS	1	0.910	0.943	27.544	0.265	0.265	0.000	0.000	0.000	0.000
100	B	101	TYR	0	-0.033	-0.031	28.476	-0.030	-0.030	0.000	0.000	0.000	0.000
101	B	102	LYS	1	0.874	0.931	26.320	0.310	0.310	0.000	0.000	0.000	0.000
102	B	103	PHE	0	-0.008	0.000	30.495	-0.018	-0.018	0.000	0.000	0.000	0.000
103	B	104	VAL	0	-0.015	-0.003	27.596	0.007	0.007	0.000	0.000	0.000	0.000
104	B	105	ARG	1	0.808	0.871	31.089	0.180	0.180	0.000	0.000	0.000	0.000
105	B	106	ILE	0	-0.031	-0.004	25.557	0.000	0.000	0.000	0.000	0.000	0.000
106	B	107	GLN	0	0.003	-0.006	27.675	0.032	0.032	0.000	0.000	0.000	0.000
107	B	108	PRO	0	0.043	0.012	26.816	-0.024	-0.024	0.000	0.000	0.000	0.000
108	B	109	GLY	0	0.015	0.006	23.982	0.005	0.005	0.000	0.000	0.000	0.000
109	B	110	GLN	0	0.010	0.016	22.212	-0.009	-0.009	0.000	0.000	0.000	0.000
110	B	111	THR	0	-0.017	-0.019	17.810	0.030	0.030	0.000	0.000	0.000	0.000
111	B	112	PHE	0	-0.036	-0.018	20.875	0.014	0.014	0.000	0.000	0.000	0.000
112	B	113	SER	0	-0.004	0.004	19.246	-0.037	-0.037	0.000	0.000	0.000	0.000
113	B	114	VAL	0	0.020	0.020	21.527	0.042	0.042	0.000	0.000	0.000	0.000
114	B	115	LEU	0	0.007	0.006	23.700	-0.031	-0.031	0.000	0.000	0.000	0.000
115	B	116	ALA	0	0.043	0.032	25.663	0.027	0.027	0.000	0.000	0.000	0.000
116	B	117	CYS	0	-0.072	-0.012	28.211	-0.008	-0.008	0.000	0.000	0.000	0.000
117	B	118	TYR	0	0.028	-0.005	30.316	0.012	0.012	0.000	0.000	0.000	0.000
118	B	119	ASN	0	-0.024	-0.015	34.241	-0.003	-0.003	0.000	0.000	0.000	0.000
119	B	120	GLY	0	0.016	0.011	35.103	0.005	0.005	0.000	0.000	0.000	0.000
120	B	121	SER	0	-0.052	-0.018	32.321	-0.006	-0.006	0.000	0.000	0.000	0.000
121	B	122	PRO	0	-0.009	-0.027	27.201	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	123	SER	0	-0.045	-0.014	27.863	0.001	0.001	0.000	0.000	0.000	0.000
123	B	124	GLY	0	0.021	0.000	23.788	-0.007	-0.007	0.000	0.000	0.000	0.000
124	B	125	VAL	0	-0.035	-0.020	19.467	0.016	0.016	0.000	0.000	0.000	0.000
125	B	126	TYR	0	-0.010	-0.005	19.288	-0.031	-0.031	0.000	0.000	0.000	0.000
126	B	127	GLN	0	0.001	0.012	16.249	0.055	0.055	0.000	0.000	0.000	0.000
127	B	128	CYS	0	-0.020	-0.002	18.934	0.026	0.026	0.000	0.000	0.000	0.000
128	B	129	ALA	0	0.047	-0.001	20.615	-0.040	-0.040	0.000	0.000	0.000	0.000
129	B	130	MET	0	-0.050	0.005	22.595	0.027	0.027	0.000	0.000	0.000	0.000
130	B	131	ARG	1	0.735	0.846	22.941	0.273	0.273	0.000	0.000	0.000	0.000
131	B	132	PRO	0	0.057	0.032	26.378	0.006	0.006	0.000	0.000	0.000	0.000
132	B	133	ASN	0	-0.070	0.001	29.423	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	134	PHE	0	-0.005	-0.013	30.838	0.009	0.009	0.000	0.000	0.000	0.000
134	B	135	THR	0	-0.041	-0.016	30.988	0.000	0.000	0.000	0.000	0.000	0.000
135	B	136	ILE	0	0.030	0.011	26.457	-0.017	-0.017	0.000	0.000	0.000	0.000
136	B	137	LYS	1	0.972	0.982	24.579	0.270	0.270	0.000	0.000	0.000	0.000
137	B	138	GLY	0	0.035	0.028	25.075	-0.028	-0.028	0.000	0.000	0.000	0.000
138	B	139	SER	0	-0.020	-0.005	26.068	0.027	0.027	0.000	0.000	0.000	0.000
139	B	140	PHE	0	-0.005	-0.013	27.836	-0.016	-0.016	0.000	0.000	0.000	0.000
140	B	141	LEU	0	0.043	0.037	31.084	0.012	0.012	0.000	0.000	0.000	0.000
141	B	142	ASN	0	0.027	0.004	34.314	-0.005	-0.005	0.000	0.000	0.000	0.000
142	B	143	GLY	0	0.075	0.036	36.688	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	144	SER	0	-0.017	-0.011	32.170	-0.006	-0.006	0.000	0.000	0.000	0.000
144	B	145	CYS	0	-0.045	-0.008	33.576	-0.011	-0.011	0.000	0.000	0.000	0.000
145	B	146	GLY	0	0.076	0.021	35.047	0.005	0.005	0.000	0.000	0.000	0.000
146	B	147	SER	0	-0.062	-0.031	29.688	-0.009	-0.009	0.000	0.000	0.000	0.000
147	B	148	VAL	0	0.001	0.004	28.188	0.005	0.005	0.000	0.000	0.000	0.000
148	B	149	GLY	0	-0.008	-0.024	25.958	-0.023	-0.023	0.000	0.000	0.000	0.000
149	B	150	PHE	0	-0.051	-0.041	21.616	0.021	0.021	0.000	0.000	0.000	0.000
150	B	151	ASN	0	0.073	0.043	21.024	-0.081	-0.081	0.000	0.000	0.000	0.000
151	B	152	ILE	0	-0.052	-0.018	19.909	0.047	0.047	0.000	0.000	0.000	0.000
152	B	153	ASP	-1	-0.772	-0.885	20.069	-0.382	-0.382	0.000	0.000	0.000	0.000
153	B	154	NME	0	-0.062	0.005	21.518	-0.008	-0.008	0.000	0.000	0.000	0.000
154	B	155	ACE	0	0.060	0.006	23.249	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	156	CYS	0	-0.079	-0.053	24.128	0.045	0.045	0.000	0.000	0.000	0.000
156	B	157	VAL	0	0.025	0.032	24.518	-0.032	-0.032	0.000	0.000	0.000	0.000
157	B	158	SER	0	0.000	-0.009	25.257	0.039	0.039	0.000	0.000	0.000	0.000
158	B	159	PHE	0	0.026	0.004	26.561	-0.022	-0.022	0.000	0.000	0.000	0.000
159	B	160	CYS	0	0.014	0.021	26.612	0.007	0.007	0.000	0.000	0.000	0.000
160	B	161	TYR	0	-0.002	0.019	28.329	0.014	0.014	0.000	0.000	0.000	0.000
161	B	162	MET	0	0.026	0.028	30.200	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	163	HIS	0	0.009	0.005	31.434	0.005	0.005	0.000	0.000	0.000	0.000
163	B	164	HIS	0	0.011	0.028	33.240	0.015	0.015	0.000	0.000	0.000	0.000
164	B	165	MET	0	-0.001	-0.001	36.120	0.009	0.009	0.000	0.000	0.000	0.000
165	B	166	GLU	-1	-0.892	-0.946	33.971	-0.176	-0.176	0.000	0.000	0.000	0.000
166	B	167	LEU	0	-0.043	-0.020	35.298	0.011	0.011	0.000	0.000	0.000	0.000
167	B	168	PRO	0	0.029	-0.004	36.878	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	169	THR	0	-0.060	-0.033	34.784	0.002	0.002	0.000	0.000	0.000	0.000
169	B	170	GLY	0	0.046	0.039	33.203	-0.004	-0.004	0.000	0.000	0.000	0.000
170	B	171	VAL	0	-0.030	0.007	30.227	-0.015	-0.015	0.000	0.000	0.000	0.000
171	B	172	HIS	0	0.000	0.009	30.144	0.010	0.010	0.000	0.000	0.000	0.000
172	B	173	ALA	0	0.029	0.012	31.920	-0.007	-0.007	0.000	0.000	0.000	0.000
173	B	174	GLY	0	0.038	0.002	33.647	0.002	0.002	0.000	0.000	0.000	0.000
174	B	175	THR	0	0.000	0.016	34.430	0.007	0.007	0.000	0.000	0.000	0.000
175	B	176	ASP	-1	-0.712	-0.835	32.805	-0.194	-0.194	0.000	0.000	0.000	0.000
176	B	177	LEU	0	-0.022	-0.015	31.636	0.008	0.008	0.000	0.000	0.000	0.000
177	B	178	GLU	-1	-0.867	-0.909	35.130	-0.153	-0.153	0.000	0.000	0.000	0.000
178	B	179	GLY	0	0.014	0.005	37.375	0.010	0.010	0.000	0.000	0.000	0.000
179	B	180	ASN	0	-0.046	-0.039	37.426	0.016	0.016	0.000	0.000	0.000	0.000
180	B	181	PHE	0	0.072	0.020	36.501	-0.012	-0.012	0.000	0.000	0.000	0.000
181	B	182	TYR	0	-0.072	-0.031	30.720	0.001	0.001	0.000	0.000	0.000	0.000
182	B	183	GLY	0	0.034	0.002	34.613	0.001	0.001	0.000	0.000	0.000	0.000
183	B	184	PRO	0	-0.063	-0.020	36.151	0.003	0.003	0.000	0.000	0.000	0.000
184	B	185	PHE	0	-0.010	-0.015	35.080	0.003	0.003	0.000	0.000	0.000	0.000
185	B	186	VAL	0	0.019	0.010	40.427	0.001	0.001	0.000	0.000	0.000	0.000
186	B	187	ASP	-1	-0.718	-0.795	41.607	-0.125	-0.125	0.000	0.000	0.000	0.000
187	B	188	ARG	1	0.936	0.970	43.122	0.094	0.094	0.000	0.000	0.000	0.000
188	B	189	GLN	0	0.007	0.020	44.096	-0.007	-0.007	0.000	0.000	0.000	0.000
189	B	190	THR	0	-0.021	-0.027	45.158	0.008	0.008	0.000	0.000	0.000	0.000
190	B	191	ALA	0	-0.040	-0.007	45.224	-0.003	-0.003	0.000	0.000	0.000	0.000
191	B	192	GLN	0	0.012	-0.001	41.394	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	193	ALA	0	0.028	0.005	39.171	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	194	ALA	0	0.030	0.030	34.701	0.002	0.002	0.000	0.000	0.000	0.000
194	B	195	GLY	0	0.008	0.017	36.527	0.008	0.008	0.000	0.000	0.000	0.000
195	B	196	THR	0	0.008	-0.013	34.383	-0.007	-0.007	0.000	0.000	0.000	0.000
196	B	197	ASP	-1	-0.800	-0.901	28.927	-0.208	-0.208	0.000	0.000	0.000	0.000
197	B	198	THR	0	-0.065	-0.055	29.340	0.009	0.009	0.000	0.000	0.000	0.000
198	B	199	THR	0	-0.025	-0.007	23.172	-0.019	-0.019	0.000	0.000	0.000	0.000
199	B	200	ILE	0	-0.005	-0.011	22.296	0.015	0.015	0.000	0.000	0.000	0.000
200	B	201	THR	0	0.018	-0.026	21.949	-0.029	-0.029	0.000	0.000	0.000	0.000
201	B	202	VAL	0	-0.005	-0.003	20.553	-0.008	-0.008	0.000	0.000	0.000	0.000
202	B	203	ASN	0	0.004	0.003	18.229	-0.027	-0.027	0.000	0.000	0.000	0.000
203	B	204	VAL	0	0.009	0.027	16.987	-0.057	-0.057	0.000	0.000	0.000	0.000
204	B	205	LEU	0	0.015	0.009	16.936	-0.016	-0.016	0.000	0.000	0.000	0.000
205	B	206	ALA	0	0.003	0.006	15.088	-0.012	-0.012	0.000	0.000	0.000	0.000
206	B	207	TRP	0	0.012	0.004	12.380	-0.048	-0.048	0.000	0.000	0.000	0.000
207	B	208	LEU	0	-0.007	-0.006	12.222	-0.041	-0.041	0.000	0.000	0.000	0.000
208	B	209	TYR	0	0.008	-0.027	12.619	0.051	0.051	0.000	0.000	0.000	0.000
209	B	210	ALA	0	0.024	0.016	8.571	0.001	0.001	0.000	0.000	0.000	0.000
210	B	211	ALA	0	0.039	0.009	7.650	-0.226	-0.226	0.000	0.000	0.000	0.000
211	B	212	VAL	0	0.005	0.027	8.123	0.161	0.161	0.000	0.000	0.000	0.000
212	B	213	ILE	0	-0.071	-0.032	6.795	0.225	0.225	0.000	0.000	0.000	0.000
213	B	214	ASN	0	-0.084	-0.078	3.124	-3.004	-1.645	0.103	-0.622	-0.840	-0.005
214	B	215	GLY	0	-0.039	0.000	5.214	0.579	0.579	0.000	0.000	0.000	0.000
215	B	216	ASP	-1	-0.826	-0.904	7.633	0.204	0.204	0.000	0.000	0.000	0.000
216	B	217	NME	0	-0.084	-0.044	10.256	0.034	0.034	0.000	0.000	0.000	0.000
217	B	218	ACE	0	0.007	-0.002	14.356	0.016	0.016	0.000	0.000	0.000	0.000
218	B	219	PHE	0	-0.032	-0.035	12.646	-0.028	-0.028	0.000	0.000	0.000	0.000
219	B	220	LEU	0	-0.012	0.016	16.536	-0.026	-0.026	0.000	0.000	0.000	0.000
220	B	221	ASN	0	0.030	0.000	18.270	0.021	0.021	0.000	0.000	0.000	0.000
221	B	222	ARG	1	0.937	0.982	21.994	-0.099	-0.099	0.000	0.000	0.000	0.000
222	B	223	PHE	0	-0.058	-0.034	24.281	0.000	0.000	0.000	0.000	0.000	0.000
223	B	224	THR	0	-0.015	-0.030	25.699	-0.009	-0.009	0.000	0.000	0.000	0.000
224	B	225	THR	0	-0.032	-0.005	26.842	0.001	0.001	0.000	0.000	0.000	0.000
225	B	226	THR	0	-0.025	-0.060	28.833	-0.005	-0.005	0.000	0.000	0.000	0.000
226	B	227	LEU	0	0.043	0.013	28.044	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	228	ASN	0	-0.012	-0.009	30.371	-0.008	-0.008	0.000	0.000	0.000	0.000
228	B	229	ASP	-1	-0.868	-0.908	31.763	-0.040	-0.040	0.000	0.000	0.000	0.000
229	B	230	PHE	0	0.017	0.011	24.743	0.001	0.001	0.000	0.000	0.000	0.000
230	B	231	ASN	0	0.069	0.034	29.780	-0.010	-0.010	0.000	0.000	0.000	0.000
231	B	232	LEU	0	-0.018	0.010	31.305	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	233	VAL	0	-0.026	-0.015	28.786	0.002	0.002	0.000	0.000	0.000	0.000
233	B	234	ALA	0	0.001	-0.008	28.534	-0.002	-0.002	0.000	0.000	0.000	0.000
234	B	235	MET	0	0.017	0.001	29.749	-0.007	-0.007	0.000	0.000	0.000	0.000
235	B	236	LYS	1	0.865	0.955	32.741	0.060	0.060	0.000	0.000	0.000	0.000
236	B	237	TYR	0	-0.003	-0.025	28.629	0.007	0.007	0.000	0.000	0.000	0.000
237	B	238	ASN	0	-0.020	0.003	29.180	-0.003	-0.003	0.000	0.000	0.000	0.000
238	B	239	TYR	0	0.000	-0.010	23.022	-0.021	-0.021	0.000	0.000	0.000	0.000
239	B	240	GLU	-1	-0.817	-0.868	27.066	-0.161	-0.161	0.000	0.000	0.000	0.000
240	B	241	PRO	0	-0.030	0.000	27.855	-0.003	-0.003	0.000	0.000	0.000	0.000
241	B	242	LEU	0	0.006	0.003	23.777	-0.014	-0.014	0.000	0.000	0.000	0.000
242	B	243	THR	0	0.012	-0.017	27.541	0.015	0.015	0.000	0.000	0.000	0.000
243	B	244	GLN	0	0.031	-0.009	27.337	-0.010	-0.010	0.000	0.000	0.000	0.000
244	B	245	ASP	-1	-0.871	-0.932	27.268	-0.161	-0.161	0.000	0.000	0.000	0.000
245	B	246	HIS	0	-0.010	0.007	23.702	-0.007	-0.007	0.000	0.000	0.000	0.000
246	B	247	VAL	0	-0.001	0.014	22.523	-0.017	-0.017	0.000	0.000	0.000	0.000
247	B	248	NME	0	0.037	0.008	23.230	-0.017	-0.017	0.000	0.000	0.000	0.000
248	B	249	ACE	0	-0.003	-0.012	22.825	0.004	0.004	0.000	0.000	0.000	0.000
249	B	250	LEU	0	-0.037	-0.010	17.231	-0.037	-0.037	0.000	0.000	0.000	0.000
250	B	251	GLY	0	0.021	0.012	18.875	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	252	PRO	0	-0.037	-0.035	16.592	0.017	0.017	0.000	0.000	0.000	0.000
252	B	253	LEU	0	0.015	0.021	13.418	-0.014	-0.014	0.000	0.000	0.000	0.000
253	B	254	SER	0	0.018	0.019	14.533	0.019	0.019	0.000	0.000	0.000	0.000
254	B	255	ALA	0	-0.045	-0.011	17.146	0.047	0.047	0.000	0.000	0.000	0.000
255	B	256	GLN	0	-0.032	-0.009	10.469	-0.018	-0.018	0.000	0.000	0.000	0.000
256	B	257	THR	0	-0.012	-0.019	12.386	0.037	0.037	0.000	0.000	0.000	0.000
257	B	258	GLY	0	-0.041	-0.035	14.113	0.045	0.045	0.000	0.000	0.000	0.000
258	B	259	NME	0	0.032	0.112	16.459	-0.036	-0.036	0.000	0.000	0.000	0.000
259	B	259	ACE	0	-0.003	-0.075	16.735	0.001	0.001	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.091	0.038	17.519	0.024	0.024	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.026	0.025	20.526	-0.007	-0.007	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.024	0.003	21.653	-0.009	-0.009	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.756	-0.852	21.465	0.002	0.002	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.027	0.017	15.583	0.012	0.012	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.062	-0.036	20.083	-0.009	-0.009	0.000	0.000	0.000	0.000
266	B	266	ALA	0	-0.004	0.006	23.325	0.003	0.003	0.000	0.000	0.000	0.000
267	B	267	SER	0	-0.017	-0.024	19.740	0.018	0.018	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.003	0.010	20.696	0.005	0.005	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.875	0.929	22.013	0.037	0.037	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.920	-0.960	23.928	0.036	0.036	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.021	-0.027	18.450	0.003	0.003	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.041	-0.013	23.082	0.001	0.001	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.077	-0.021	25.831	-0.002	-0.002	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.026	-0.015	25.507	0.000	0.000	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.010	0.013	23.986	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	276	NME	0	-0.002	0.010	22.325	0.005	0.005	0.000	0.000	0.000	0.000
277	B	278	ACE	0	0.005	-0.008	21.401	-0.006	-0.006	0.000	0.000	0.000	0.000
278	B	279	ARG	0	-0.013	-0.014	18.180	0.011	0.011	0.000	0.000	0.000	0.000
279	B	280	THR	0	-0.085	-0.034	14.986	0.018	0.018	0.000	0.000	0.000	0.000
280	B	281	ILE	0	0.058	0.034	12.072	0.055	0.055	0.000	0.000	0.000	0.000
281	B	282	LEU	0	-0.028	-0.008	6.783	-0.131	-0.131	0.000	0.000	0.000	0.000
282	B	283	GLY	0	-0.025	-0.001	10.177	-0.108	-0.108	0.000	0.000	0.000	0.000
283	B	284	SER	0	-0.039	-0.017	12.788	-0.007	-0.007	0.000	0.000	0.000	0.000
284	B	285	ALA	0	0.021	-0.012	15.741	0.042	0.042	0.000	0.000	0.000	0.000
285	B	286	LEU	0	-0.039	-0.004	18.844	0.025	0.025	0.000	0.000	0.000	0.000
286	B	287	LEU	0	0.003	-0.006	18.193	-0.035	-0.035	0.000	0.000	0.000	0.000
287	B	288	GLU	-1	-0.804	-0.889	15.653	-0.476	-0.476	0.000	0.000	0.000	0.000
288	B	289	ASP	-1	-0.746	-0.818	17.506	-0.330	-0.330	0.000	0.000	0.000	0.000
289	B	290	GLU	-1	-0.838	-0.913	17.939	-0.402	-0.402	0.000	0.000	0.000	0.000
290	B	291	PHE	0	-0.036	-0.014	11.802	-0.091	-0.091	0.000	0.000	0.000	0.000
291	B	292	THR	0	0.001	-0.010	15.526	0.056	0.056	0.000	0.000	0.000	0.000
292	B	293	PRO	0	0.078	0.017	14.869	-0.099	-0.099	0.000	0.000	0.000	0.000
293	B	294	PHE	0	0.002	-0.009	14.511	-0.052	-0.052	0.000	0.000	0.000	0.000
294	B	295	ASP	-1	-0.711	-0.799	13.245	-0.824	-0.824	0.000	0.000	0.000	0.000
295	B	296	VAL	0	-0.006	0.009	9.786	-0.221	-0.221	0.000	0.000	0.000	0.000
296	B	297	VAL	0	0.011	0.001	9.374	-0.250	-0.250	0.000	0.000	0.000	0.000
297	B	298	ARG	1	0.855	0.916	10.284	0.879	0.879	0.000	0.000	0.000	0.000
298	B	299	GLN	0	0.002	-0.004	6.536	-0.370	-0.370	0.000	0.000	0.000	0.000
299	B	300	CYS	0	-0.046	-0.012	5.506	-0.851	-0.851	0.000	0.000	0.000	0.000
300	B	301	SER	0	-0.024	-0.011	6.471	0.412	0.412	0.000	0.000	0.000	0.000
301	B	302	GLY	0	-0.055	-0.018	8.626	0.124	0.124	0.000	0.000	0.000	0.000
302	B	303	VAL	-1	-0.979	-0.970	9.049	-0.822	-0.822	0.000	0.000	0.000	0.000
303	B	401	HOH	0	-0.027	-0.022	30.470	-0.003	-0.003	0.000	0.000	0.000	0.000
304	B	402	HOH	0	-0.042	-0.040	2.585	-2.752	-1.614	1.447	-1.399	-1.187	-0.014
305	B	403	HOH	0	-0.066	-0.058	29.018	0.000	0.000	0.000	0.000	0.000	0.000
306	B	404	HOH	0	0.002	-0.002	28.711	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	405	HOH	0	-0.002	0.002	28.657	0.001	0.001	0.000	0.000	0.000	0.000
308	B	407	HOH	0	-0.015	-0.025	15.854	-0.034	-0.034	0.000	0.000	0.000	0.000
309	B	409	HOH	0	-0.012	-0.008	4.805	-0.977	-0.956	-0.001	-0.002	-0.018	0.000
310	B	410	HOH	0	-0.040	-0.043	40.872	0.001	0.001	0.000	0.000	0.000	0.000
311	B	411	HOH	0	-0.008	-0.019	21.594	0.007	0.007	0.000	0.000	0.000	0.000
312	B	412	HOH	0	-0.026	-0.024	19.066	-0.016	-0.016	0.000	0.000	0.000	0.000
313	B	413	HOH	0	0.045	0.029	14.145	-0.040	-0.040	0.000	0.000	0.000	0.000
314	B	414	HOH	0	0.011	0.013	18.117	0.029	0.029	0.000	0.000	0.000	0.000
315	B	415	HOH	0	-0.028	-0.017	38.697	0.002	0.002	0.000	0.000	0.000	0.000
316	B	416	HOH	0	-0.053	-0.046	26.964	0.010	0.010	0.000	0.000	0.000	0.000
317	B	417	HOH	0	-0.010	-0.008	16.014	0.029	0.029	0.000	0.000	0.000	0.000
318	B	418	HOH	0	-0.010	-0.008	30.976	-0.001	-0.001	0.000	0.000	0.000	0.000
319	B	419	HOH	0	-0.018	-0.020	7.352	-0.198	-0.198	0.000	0.000	0.000	0.000
320	B	420	HOH	0	0.003	-0.011	35.102	0.003	0.003	0.000	0.000	0.000	0.000
321	B	422	HOH	0	-0.005	-0.006	39.196	-0.003	-0.003	0.000	0.000	0.000	0.000
322	B	423	HOH	0	-0.011	-0.039	16.409	-0.022	-0.022	0.000	0.000	0.000	0.000
323	B	424	HOH	0	-0.032	-0.021	38.169	-0.001	-0.001	0.000	0.000	0.000	0.000
324	B	426	HOH	0	0.033	0.017	36.738	-0.001	-0.001	0.000	0.000	0.000	0.000
325	B	428	HOH	0	-0.059	-0.046	20.821	0.005	0.005	0.000	0.000	0.000	0.000
326	B	432	HOH	0	-0.005	-0.007	13.853	-0.069	-0.069	0.000	0.000	0.000	0.000
327	B	433	HOH	0	-0.022	-0.015	29.893	0.005	0.005	0.000	0.000	0.000	0.000
328	B	434	HOH	0	-0.051	-0.042	34.711	-0.004	-0.004	0.000	0.000	0.000	0.000
329	B	435	HOH	0	-0.032	-0.021	26.583	-0.006	-0.006	0.000	0.000	0.000	0.000
330	B	436	HOH	0	-0.036	-0.038	28.756	-0.002	-0.002	0.000	0.000	0.000	0.000
331	B	440	HOH	0	-0.017	-0.009	39.588	0.003	0.003	0.000	0.000	0.000	0.000
332	B	441	HOH	0	0.013	0.001	31.497	0.006	0.006	0.000	0.000	0.000	0.000
333	B	442	HOH	0	0.024	0.008	35.528	-0.004	-0.004	0.000	0.000	0.000	0.000
334	B	443	HOH	0	-0.012	-0.008	22.511	0.012	0.012	0.000	0.000	0.000	0.000
335	B	444	HOH	0	0.037	0.026	21.724	0.001	0.001	0.000	0.000	0.000	0.000
336	B	445	HOH	0	-0.010	-0.001	20.078	0.019	0.019	0.000	0.000	0.000	0.000
337	B	446	HOH	0	-0.020	-0.044	43.187	0.001	0.001	0.000	0.000	0.000	0.000
338	B	448	HOH	0	-0.041	-0.039	33.500	0.002	0.002	0.000	0.000	0.000	0.000
339	B	449	HOH	0	-0.004	-0.002	33.916	0.004	0.004	0.000	0.000	0.000	0.000
340	B	450	HOH	0	-0.001	-0.005	45.782	-0.001	-0.001	0.000	0.000	0.000	0.000
341	B	451	HOH	0	0.000	-0.007	8.659	0.015	0.015	0.000	0.000	0.000	0.000
342	B	452	HOH	0	0.000	-0.005	20.281	0.017	0.017	0.000	0.000	0.000	0.000
343	B	454	HOH	0	-0.030	-0.027	20.261	0.020	0.020	0.000	0.000	0.000	0.000
344	B	455	HOH	0	-0.033	-0.040	50.586	-0.001	-0.001	0.000	0.000	0.000	0.000
345	B	458	HOH	0	0.000	0.001	36.687	0.000	0.000	0.000	0.000	0.000	0.000
346	B	459	HOH	0	-0.011	-0.010	38.279	0.004	0.004	0.000	0.000	0.000	0.000
347	B	460	HOH	0	0.010	0.007	27.958	0.001	0.001	0.000	0.000	0.000	0.000
348	B	466	HOH	0	0.025	0.021	33.633	0.000	0.000	0.000	0.000	0.000	0.000
349	B	467	HOH	0	-0.007	-0.007	40.721	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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