FMO DATABASE

FMODB ID: 2KQLR

Calculation Name: 7JVZ-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7JVZ

Chain ID: A

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	340
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4366514.041998
FMO2-HF: Nuclear repulsion	4241864.38023
FMO2-HF: Total energy	-124649.661768
FMO2-MP2: Total energy	-125000.157396

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(A:1:SER )

Summations of interaction energy for fragment #1(A: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.
-5.393	-0.67	0.563	-2.565	-2.72	-0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : 0.011

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	A	3	PHE	0	0.009	-0.010	3.564	-3.341	-1.251	0.030	-1.132	-0.988	0.004
4	A	4	ARG	1	0.930	0.967	6.427	1.386	1.386	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.825	0.887	9.704	0.304	0.304	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.026	0.005	7.845	0.084	0.084	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.001	0.017	12.742	0.091	0.091	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.012	-0.007	15.301	-0.064	-0.064	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.016	0.002	16.100	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.023	-0.014	18.527	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.040	0.026	21.726	0.025	0.025	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.834	0.917	23.712	0.218	0.218	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.000	0.006	24.851	0.018	0.018	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.856	-0.909	23.825	-0.241	-0.241	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.041	-0.013	28.072	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.035	-0.013	30.382	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.030	0.005	30.130	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.000	0.003	33.014	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.025	-0.013	36.649	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.030	-0.013	39.050	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.015	0.002	41.946	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.044	-0.018	45.120	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.022	0.032	48.324	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.013	-0.019	47.839	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.040	-0.024	44.447	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.013	-0.009	41.767	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.022	-0.007	38.661	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.054	-0.030	34.622	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.018	0.004	36.630	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.008	0.001	31.715	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.042	-0.022	35.187	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.009	-0.006	32.370	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.812	-0.894	36.484	-0.088	-0.088	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.830	-0.911	39.204	-0.073	-0.073	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.037	-0.008	40.433	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.011	-0.007	39.043	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.018	0.006	37.027	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.009	-0.004	37.910	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.073	0.021	37.594	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.816	0.887	40.293	0.067	0.067	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.058	-0.045	39.392	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.036	0.017	43.129	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.069	-0.038	44.794	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.059	-0.015	47.138	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.011	-0.012	48.070	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.019	-0.023	48.351	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.943	-0.963	49.382	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.787	-0.867	50.686	-0.051	-0.051	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.008	-0.006	43.994	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.010	0.014	48.110	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.031	-0.008	50.622	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.035	0.046	48.322	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.017	0.002	51.348	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.047	-0.004	45.910	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.796	-0.880	51.192	-0.051	-0.051	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.832	-0.890	54.073	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.023	-0.003	51.686	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.042	-0.044	49.825	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.001	0.002	52.864	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.772	0.869	56.433	0.043	0.043	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.906	0.970	51.109	0.056	0.056	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.014	0.004	54.268	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.049	0.010	51.198	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.000	0.018	51.218	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.044	-0.026	52.485	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.004	-0.001	46.824	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.006	0.008	45.942	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.019	-0.007	41.630	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.002	0.018	41.357	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.035	0.003	38.286	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.020	0.018	37.783	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.043	-0.037	38.383	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.044	0.027	40.401	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.029	-0.015	42.503	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.011	0.023	40.526	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.860	0.918	45.133	0.061	0.061	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.013	0.011	46.649	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.059	-0.028	48.872	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.038	0.019	50.739	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.870	0.907	48.293	0.052	0.052	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.037	0.007	47.328	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.016	0.030	46.330	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.035	-0.009	41.174	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.021	0.016	42.382	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.030	0.000	40.978	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.008	0.017	38.055	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.016	-0.013	41.339	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.891	0.937	41.801	0.065	0.065	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.007	-0.006	43.394	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.861	0.935	43.830	0.063	0.063	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.002	-0.023	43.023	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.826	-0.898	45.914	-0.066	-0.066	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.048	-0.016	42.174	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.029	0.006	41.179	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.033	-0.010	34.343	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.002	0.002	36.552	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.891	0.944	30.813	0.139	0.139	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.007	0.012	31.581	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.013	-0.004	28.409	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.901	0.941	29.037	0.125	0.125	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.067	-0.051	28.864	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.972	0.985	27.590	0.137	0.137	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.027	0.020	30.340	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.019	-0.017	27.835	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.792	0.867	31.271	0.084	0.084	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.042	-0.008	25.770	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.029	0.007	27.412	0.009	0.009	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.016	-0.009	26.865	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.065	0.037	24.327	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.017	0.020	22.030	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.059	-0.045	17.799	0.011	0.011	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.011	0.007	20.764	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.013	0.011	18.845	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.004	0.001	21.060	0.030	0.030	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.011	0.004	23.518	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.031	0.024	25.627	0.020	0.020	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.041	-0.005	28.070	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.049	0.018	30.359	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.001	-0.002	34.185	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.038	0.020	34.569	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.036	-0.009	31.646	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.011	-0.027	27.171	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.049	-0.013	27.730	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.044	0.023	23.600	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.010	19.216	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.009	0.019	19.299	-0.034	-0.034	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.079	0.042	16.153	0.019	0.019	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.051	-0.011	18.810	0.016	0.016	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.056	0.017	20.972	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.031	0.014	22.698	0.014	0.014	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.759	0.840	23.307	0.132	0.132	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.032	0.010	26.886	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.061	-0.011	29.856	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.006	-0.012	31.144	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.032	-0.009	31.299	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.023	0.007	26.594	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.899	0.945	25.928	0.122	0.122	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.022	0.021	25.387	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.027	-0.024	26.109	0.010	0.010	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.017	-0.016	27.857	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.051	0.041	31.159	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.046	0.013	34.147	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.053	0.029	36.848	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.037	-0.021	32.208	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.042	-0.015	33.617	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.053	0.020	34.831	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.030	-0.014	29.726	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.011	0.003	28.251	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.037	-0.022	25.703	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.014	-0.019	21.535	0.016	0.016	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.006	-0.018	20.331	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.067	-0.031	19.989	0.022	0.022	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.851	-0.924	20.025	-0.201	-0.201	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.006	-0.003	20.226	0.027	0.027	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.752	-0.859	21.351	-0.154	-0.154	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.019	-0.003	24.576	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.002	0.006	24.605	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.034	-0.014	25.347	0.022	0.022	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.037	0.001	26.327	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.002	0.003	26.198	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.008	0.011	28.247	0.007	0.007	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.041	0.039	30.125	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.008	0.001	31.434	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.020	0.007	33.201	0.008	0.008	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.010	-0.001	35.922	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.857	-0.911	33.944	-0.114	-0.114	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.009	0.002	35.921	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.001	-0.019	37.587	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.021	-0.009	35.781	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.013	0.016	34.599	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.054	-0.020	30.934	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.020	-0.020	30.156	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.032	0.016	32.092	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.029	-0.002	33.915	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.037	-0.015	34.574	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.707	-0.821	33.079	-0.100	-0.100	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.019	-0.023	31.955	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.902	-0.931	35.397	-0.075	-0.075	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.002	0.005	37.766	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.037	-0.037	38.047	0.008	0.008	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.058	0.011	37.084	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.018	0.016	30.521	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.066	0.021	35.019	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.055	-0.023	36.806	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.018	0.003	35.160	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.022	0.001	40.415	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.684	-0.804	41.724	-0.072	-0.072	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.826	0.897	43.018	0.052	0.052	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.007	0.000	44.339	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.024	-0.018	44.979	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.003	0.002	44.017	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.001	0.006	41.170	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.001	-0.001	40.689	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.026	0.013	35.674	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.022	0.003	36.887	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.031	-0.014	34.350	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.824	-0.903	29.047	-0.104	-0.104	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.006	-0.028	29.334	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.000	0.014	23.262	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.018	-0.004	22.618	0.012	0.012	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.031	-0.006	22.071	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.024	0.014	20.951	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.032	0.011	18.419	0.005	0.005	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.021	0.006	17.265	-0.020	-0.020	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.014	-0.019	16.942	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.017	0.022	15.053	0.019	0.019	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.021	-0.016	12.418	0.019	0.019	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.015	0.006	12.133	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.008	-0.028	12.291	0.053	0.053	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.017	0.008	8.865	0.062	0.062	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.013	0.014	7.399	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.003	0.020	8.399	0.215	0.215	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.000	0.005	5.517	0.224	0.224	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.066	-0.025	2.765	-2.310	-0.826	0.367	-0.694	-1.156	-0.009
215	A	215	GLY	0	-0.009	0.018	4.911	0.899	0.888	0.000	-0.003	0.015	0.000
216	A	216	ASP	-1	-0.786	-0.877	7.763	0.326	0.326	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.976	0.982	10.309	-0.761	-0.761	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.046	-0.025	13.378	-0.085	-0.085	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.044	0.031	12.926	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.010	0.011	14.599	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.012	-0.015	18.370	0.010	0.010	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.941	0.971	22.195	-0.130	-0.130	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.049	-0.016	25.027	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.064	0.012	25.922	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.049	-0.014	26.617	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.012	0.013	28.666	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.108	0.043	28.149	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.023	-0.029	30.366	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.862	-0.923	32.060	0.024	0.024	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.018	0.008	24.811	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.015	-0.011	29.691	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.054	0.038	31.130	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.023	-0.014	29.321	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.000	-0.006	28.351	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.011	0.010	29.708	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.804	0.914	32.396	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.015	-0.009	28.485	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.035	-0.004	29.266	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.010	-0.004	22.663	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.821	-0.882	27.240	-0.059	-0.059	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.038	-0.017	28.449	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.002	0.012	23.985	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.033	-0.038	27.856	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.005	-0.013	27.970	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.804	-0.898	27.803	-0.039	-0.039	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.018	-0.025	24.278	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.010	-0.004	23.114	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.879	-0.920	23.499	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.000	0.001	20.531	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.032	-0.013	17.975	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.031	0.027	18.852	0.012	0.012	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.024	-0.031	17.111	0.019	0.019	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.027	0.018	12.638	0.012	0.012	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.035	-0.012	15.003	0.036	0.036	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.027	-0.014	17.779	0.028	0.028	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.035	-0.010	10.128	-0.025	-0.025	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.057	-0.052	11.523	0.045	0.045	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.022	0.030	13.816	0.035	0.035	0.000	0.000	0.000	0.000
259	A	259	ILE	0	0.001	-0.004	15.087	0.012	0.012	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.038	0.052	18.463	-0.023	-0.023	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.076	0.034	20.666	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.005	-0.011	21.704	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.844	-0.929	21.537	0.087	0.087	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.020	0.007	15.030	0.017	0.017	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.077	-0.046	20.127	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.003	0.016	23.141	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.003	-0.010	19.399	0.006	0.006	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.010	0.001	20.621	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.875	0.929	22.007	-0.037	-0.037	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.895	-0.956	24.102	0.066	0.066	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.012	-0.003	18.736	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.090	-0.038	23.366	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.032	0.009	26.058	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.040	-0.014	26.270	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.006	0.013	25.122	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.011	-0.015	19.030	0.011	0.011	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.038	-0.026	22.288	0.008	0.008	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.014	0.007	23.063	0.013	0.013	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.894	0.968	18.068	-0.193	-0.193	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.003	-0.004	14.341	-0.030	-0.030	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.021	-0.016	12.529	0.061	0.061	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.012	-0.014	7.158	-0.058	-0.058	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.016	0.003	10.506	-0.112	-0.112	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.006	0.015	13.188	-0.059	-0.059	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.016	-0.005	15.865	0.039	0.039	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.023	-0.010	18.621	0.007	0.007	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.019	-0.011	18.080	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.752	-0.835	15.021	-0.290	-0.290	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.728	-0.834	17.780	-0.136	-0.136	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.821	-0.896	18.104	-0.237	-0.237	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.036	-0.021	11.555	-0.050	-0.050	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.005	-0.013	15.807	0.043	0.043	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.031	-0.016	15.264	-0.041	-0.041	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.020	0.016	14.570	-0.030	-0.030	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.781	-0.839	13.521	-0.402	-0.402	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.020	0.011	9.834	-0.131	-0.131	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.009	0.004	9.483	-0.093	-0.093	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.844	0.914	10.552	0.500	0.500	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.053	-0.033	6.539	-0.376	-0.376	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.027	-0.017	5.095	-0.355	-0.355	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.052	-0.024	6.544	0.405	0.405	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.020	0.028	8.690	-0.064	-0.064	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.002	0.002	9.745	0.132	0.132	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.008	-0.002	13.269	-0.064	-0.064	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.073	-0.039	14.851	0.005	0.005	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.807	-0.880	18.536	-0.173	-0.173	0.000	0.000	0.000	0.000
307	A	405	HOH	0	-0.048	-0.050	27.890	0.004	0.004	0.000	0.000	0.000	0.000
308	A	406	HOH	0	-0.076	-0.054	11.682	-0.023	-0.023	0.000	0.000	0.000	0.000
309	A	407	HOH	0	-0.003	-0.003	55.847	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	408	HOH	0	0.003	-0.007	32.426	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	410	HOH	0	-0.018	-0.022	21.425	0.010	0.010	0.000	0.000	0.000	0.000
312	A	411	HOH	0	-0.066	-0.051	21.444	0.005	0.005	0.000	0.000	0.000	0.000
313	A	412	HOH	0	-0.028	-0.028	22.243	0.003	0.003	0.000	0.000	0.000	0.000
314	A	413	HOH	0	-0.014	-0.007	11.459	-0.057	-0.057	0.000	0.000	0.000	0.000
315	A	414	HOH	0	-0.010	-0.023	3.034	-0.639	0.521	0.166	-0.736	-0.591	-0.005
316	A	415	HOH	0	-0.049	-0.041	23.727	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	418	HOH	0	-0.025	-0.027	33.283	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	421	HOH	0	-0.024	-0.017	31.973	0.000	0.000	0.000	0.000	0.000	0.000
319	A	423	HOH	0	-0.018	-0.028	44.798	0.001	0.001	0.000	0.000	0.000	0.000
320	A	424	HOH	0	-0.017	-0.021	16.721	-0.015	-0.015	0.000	0.000	0.000	0.000
321	A	425	HOH	0	0.039	0.018	13.352	-0.047	-0.047	0.000	0.000	0.000	0.000
322	A	426	HOH	0	-0.042	-0.042	12.820	-0.039	-0.039	0.000	0.000	0.000	0.000
323	A	427	HOH	0	-0.020	-0.011	24.018	0.000	0.000	0.000	0.000	0.000	0.000
324	A	428	HOH	0	-0.058	-0.043	32.512	0.001	0.001	0.000	0.000	0.000	0.000
325	A	429	HOH	0	-0.040	-0.040	41.092	0.000	0.000	0.000	0.000	0.000	0.000
326	A	430	HOH	0	-0.019	-0.021	50.804	0.000	0.000	0.000	0.000	0.000	0.000
327	A	431	HOH	0	-0.033	-0.028	18.845	-0.017	-0.017	0.000	0.000	0.000	0.000
328	A	432	HOH	0	-0.046	-0.033	6.436	0.007	0.007	0.000	0.000	0.000	0.000
329	A	433	HOH	0	-0.007	-0.020	46.464	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	435	HOH	0	-0.026	-0.024	23.661	0.003	0.003	0.000	0.000	0.000	0.000
331	A	436	HOH	0	0.009	-0.005	55.238	0.001	0.001	0.000	0.000	0.000	0.000
332	A	437	HOH	0	-0.015	-0.018	9.388	0.002	0.002	0.000	0.000	0.000	0.000
333	A	438	HOH	0	-0.005	-0.004	15.052	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	440	HOH	0	0.004	-0.005	19.851	0.013	0.013	0.000	0.000	0.000	0.000
335	A	441	HOH	0	-0.049	-0.045	15.389	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	442	HOH	0	-0.059	-0.035	21.263	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	443	HOH	0	0.030	0.016	24.978	0.000	0.000	0.000	0.000	0.000	0.000
338	A	444	HOH	0	-0.035	-0.043	52.890	0.000	0.000	0.000	0.000	0.000	0.000
339	A	445	HOH	0	-0.044	-0.027	11.216	0.009	0.009	0.000	0.000	0.000	0.000
340	A	446	HOH	0	0.008	0.010	56.265	-0.001	-0.001	0.000	0.000	0.000	0.000

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