FMO DATABASE

FMODB ID: 43Q9N

Calculation Name: 7VK7-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7VK7

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-12-13

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	316
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4166037.407338
FMO2-HF: Nuclear repulsion	4044893.846506
FMO2-HF: Total energy	-121143.560831
FMO2-MP2: Total energy	-121483.854543

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.
-5.276	-1.78	0.075	-1.832	-1.74	0.003

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 : 0.007 / q_NPA : 0.002

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	0.027	0.018	3.795	-2.890	-0.408	-0.030	-1.376	-1.077	0.005
4	A	4	ARG	1	0.965	0.974	6.629	0.774	0.774	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.825	0.899	9.721	0.070	0.070	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.047	-0.017	13.225	0.048	0.048	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.018	0.014	15.066	0.032	0.032	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.011	-0.002	18.856	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.005	-0.013	20.910	0.030	0.030	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.038	0.003	23.373	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.044	0.032	26.486	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.887	0.929	28.292	0.227	0.227	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.019	0.011	28.990	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.841	-0.900	28.180	-0.145	-0.145	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.073	-0.033	32.344	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.031	-0.010	34.752	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.020	0.011	33.387	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.015	-0.004	36.602	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.022	-0.022	39.641	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.020	-0.009	41.948	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.049	0.028	44.345	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.051	-0.017	47.065	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.028	0.019	49.673	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.006	-0.014	49.623	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.050	-0.004	44.925	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.012	-0.015	42.269	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.046	-0.015	39.661	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.054	-0.025	36.312	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.013	0.001	38.629	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.009	-0.002	34.674	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.024	-0.015	38.219	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.019	0.015	36.039	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.763	-0.858	40.185	-0.089	-0.089	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.794	-0.866	43.097	-0.066	-0.066	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.017	-0.012	43.710	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.004	-0.006	42.022	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.037	-0.019	39.531	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.034	0.011	40.211	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.023	0.007	38.783	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.831	0.909	41.567	0.036	0.036	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.001	-0.001	39.812	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.019	0.008	44.274	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.059	-0.028	45.787	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.052	-0.017	47.371	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.007	-0.019	48.498	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.027	-0.007	47.802	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.913	-0.962	48.794	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.853	-0.896	50.682	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.017	-0.009	44.809	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.004	0.009	47.577	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.059	-0.045	49.414	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.032	0.054	47.754	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.025	0.009	51.100	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.064	-0.005	45.876	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.880	-0.938	51.748	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.831	-0.876	54.645	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.005	-0.008	51.727	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.024	-0.025	51.081	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.030	-0.004	54.253	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.776	0.864	57.603	0.019	0.019	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.861	0.959	52.559	0.026	0.026	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.017	-0.009	56.579	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.029	-0.007	54.644	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.012	0.013	54.148	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.042	-0.009	54.329	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.008	0.009	49.024	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.003	0.015	48.677	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.029	0.008	44.648	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.016	-0.008	44.844	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.057	0.026	41.920	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.015	0.009	41.521	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.023	-0.025	42.256	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.019	0.005	45.313	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.003	0.002	46.292	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.012	-0.010	45.248	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.876	0.925	49.132	0.046	0.046	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.025	0.015	49.429	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.054	-0.036	51.957	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.001	-0.006	52.664	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.024	-0.009	50.597	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.020	0.002	49.695	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.005	0.001	47.715	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.020	0.028	43.432	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.009	0.003	43.249	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.044	-0.030	41.849	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.038	-0.020	40.263	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	-0.013	43.083	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.911	0.951	44.066	0.056	0.056	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.004	-0.013	45.783	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.810	0.909	46.935	0.059	0.059	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.001	-0.012	46.431	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.823	-0.909	49.613	-0.052	-0.052	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.047	-0.006	47.078	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.025	-0.003	45.580	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.021	-0.018	38.906	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.003	0.002	42.025	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.864	0.930	36.158	0.108	0.108	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.022	0.017	36.771	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.035	-0.006	33.168	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.864	0.899	33.450	0.174	0.174	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.073	-0.049	33.062	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.908	0.957	29.661	0.185	0.185	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.016	0.000	33.701	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.010	-0.007	29.763	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.822	0.889	32.436	0.073	0.073	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.025	-0.008	27.102	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.005	-0.010	28.385	0.016	0.016	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.014	-0.023	27.193	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.019	0.012	23.114	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.003	0.004	21.741	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.040	0.027	18.245	0.028	0.028	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.013	-0.001	21.573	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.039	0.019	21.111	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.007	-0.002	23.180	0.013	0.013	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.008	-0.002	25.350	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.016	0.015	27.622	0.010	0.010	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.032	0.002	29.377	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.043	0.018	30.256	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.003	-0.004	35.631	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.039	0.017	37.764	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.025	0.006	34.668	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.029	-0.040	30.584	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.066	-0.023	29.976	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.032	0.006	25.885	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.019	-0.004	22.218	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.034	-0.009	20.435	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.060	0.028	17.032	0.021	0.021	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.048	-0.009	19.240	0.028	0.028	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.052	0.019	19.998	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.022	0.021	21.999	0.027	0.027	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.766	0.861	20.160	0.031	0.031	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.058	0.024	24.712	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.048	-0.001	27.915	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.016	-0.003	29.637	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.037	-0.015	28.934	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.016	0.008	25.856	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.880	0.931	22.580	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.046	0.010	23.649	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.015	0.002	25.173	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.026	-0.022	27.350	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.058	0.042	30.542	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.044	0.018	33.404	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.059	0.032	36.854	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.036	-0.026	32.631	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.015	-0.001	34.235	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.043	0.011	35.998	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.051	-0.013	31.060	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.014	0.003	30.857	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.023	-0.017	27.741	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.034	-0.041	25.167	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.063	0.036	22.849	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.038	-0.009	23.837	0.022	0.022	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.826	-0.924	23.629	-0.262	-0.262	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.023	-0.016	24.502	0.014	0.014	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.830	-0.897	26.426	-0.191	-0.191	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.036	0.000	29.038	0.021	0.021	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.007	0.010	28.527	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.018	-0.011	28.262	0.018	0.018	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.028	0.006	29.029	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.041	0.018	28.258	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.000	0.014	29.637	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.025	0.027	31.595	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.053	0.038	31.475	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.803	0.890	33.802	0.054	0.054	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.007	0.006	35.849	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.942	-0.967	33.393	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.028	-0.009	33.544	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.041	0.009	34.359	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.040	-0.025	31.820	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.037	0.027	30.192	0.008	0.008	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.034	0.000	27.841	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.013	-0.004	29.229	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.055	0.022	31.012	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.010	-0.003	33.581	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.013	34.754	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.730	-0.852	34.441	-0.081	-0.081	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.003	-0.015	33.713	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.946	-0.954	37.145	-0.074	-0.074	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.016	-0.003	39.187	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.010	-0.017	38.839	0.010	0.010	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.039	0.005	36.521	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.061	-0.013	32.119	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.070	0.031	35.012	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.058	-0.023	35.793	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.031	-0.016	33.723	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.031	0.010	39.392	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.735	-0.810	41.508	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.894	0.939	42.807	0.013	0.013	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.005	0.013	41.773	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.005	-0.016	43.787	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.022	-0.016	42.498	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.006	0.008	39.242	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.003	-0.002	37.564	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.002	0.007	32.604	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.009	0.006	33.793	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.001	-0.011	29.381	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.827	-0.892	25.167	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.012	-0.034	25.693	0.011	0.011	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.004	0.003	19.329	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.004	-0.001	20.510	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.010	-0.037	19.957	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.014	0.001	19.650	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.003	-0.018	17.166	-0.035	-0.035	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.007	0.023	15.098	-0.041	-0.041	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.012	-0.006	14.723	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.041	0.022	15.278	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.007	0.005	8.060	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.004	-0.011	10.362	-0.060	-0.060	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.030	-0.042	11.533	0.014	0.014	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.053	0.030	9.119	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.014	-0.013	7.056	-0.210	-0.210	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.043	-0.021	7.955	0.083	0.083	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.020	-0.003	9.650	0.077	0.077	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.058	-0.033	4.481	-0.825	-0.828	-0.001	-0.008	0.012	0.000
215	A	215	GLY	0	-0.008	0.009	6.015	0.290	0.290	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.883	-0.947	5.763	1.224	1.224	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.936	0.947	8.068	-0.212	-0.212	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.066	-0.039	8.733	-0.105	-0.105	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.052	0.025	10.093	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.025	0.002	14.587	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.014	-0.026	16.873	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.955	0.975	20.554	-0.098	-0.098	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.071	-0.026	23.587	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.096	0.038	24.133	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.041	-0.018	25.511	0.013	0.013	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.009	-0.022	28.107	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.060	0.017	27.661	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.011	-0.014	29.753	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.836	-0.889	30.612	0.021	0.021	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.043	-0.025	22.647	0.008	0.008	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.050	0.016	27.565	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.008	-0.003	29.414	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.012	-0.007	26.373	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.056	0.038	25.728	0.009	0.009	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.006	-0.007	26.687	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.823	0.914	28.860	-0.039	-0.039	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.007	0.012	23.672	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.037	-0.007	24.595	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.009	-0.006	18.627	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.878	-0.891	24.528	-0.030	-0.030	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.016	0.004	25.751	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.011	-0.002	23.184	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.033	-0.050	26.832	0.007	0.007	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.064	0.001	27.855	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.832	-0.883	28.806	-0.086	-0.086	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.018	-0.002	23.891	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.022	-0.006	23.716	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.866	-0.930	24.426	-0.116	-0.116	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.066	-0.031	21.689	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.026	-0.013	18.224	-0.028	-0.028	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.040	0.032	20.431	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.009	-0.017	20.166	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.020	0.014	14.802	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.065	-0.041	17.363	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.033	0.005	19.746	0.020	0.020	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.017	0.002	14.223	0.010	0.010	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.049	-0.029	14.122	0.022	0.022	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.022	0.007	17.224	0.013	0.013	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.049	-0.013	16.281	0.025	0.025	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.079	0.052	19.763	-0.022	-0.022	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.084	0.041	21.034	0.012	0.012	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.003	-0.010	21.939	0.012	0.012	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.934	-0.968	21.162	0.019	0.019	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.038	0.021	14.561	0.037	0.037	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.087	-0.043	19.325	0.017	0.017	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.018	-0.005	21.820	0.017	0.017	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.030	0.018	17.546	0.024	0.024	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.007	0.010	17.193	0.028	0.028	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.893	0.941	19.018	-0.032	-0.032	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.854	-0.893	20.202	0.185	0.185	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.021	0.000	14.385	0.025	0.025	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.046	-0.011	18.278	0.023	0.023	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.088	-0.033	20.737	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.036	-0.001	19.795	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.014	0.013	17.860	0.014	0.014	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.022	-0.015	10.234	-0.027	-0.027	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.028	-0.021	14.188	0.055	0.055	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.002	0.002	14.111	0.017	0.017	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.900	0.973	10.512	-0.609	-0.609	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.027	-0.025	6.179	0.177	0.177	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.005	0.015	6.888	0.043	0.043	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.034	0.016	3.360	-0.557	-0.095	0.029	-0.164	-0.327	0.000
283	A	283	GLY	0	-0.029	-0.005	3.343	-0.654	-0.128	0.068	-0.271	-0.323	-0.002
284	A	284	SER	0	-0.028	-0.003	3.784	-0.166	-0.137	0.009	-0.013	-0.025	0.000
285	A	285	ALA	0	0.014	-0.008	7.428	0.032	0.032	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.026	-0.016	10.401	-0.081	-0.081	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.014	0.013	11.245	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.796	-0.884	11.491	-0.093	-0.093	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.765	-0.839	13.365	-0.078	-0.078	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.791	-0.883	15.413	-0.104	-0.104	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.016	-0.010	10.901	-0.050	-0.050	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.039	-0.037	15.049	0.037	0.037	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.060	0.003	16.301	-0.054	-0.054	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.040	-0.011	17.501	-0.033	-0.033	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.824	-0.901	15.209	-0.422	-0.422	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.003	-0.002	11.987	-0.083	-0.083	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.014	0.009	13.618	-0.058	-0.058	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.859	0.936	16.212	0.378	0.378	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.100	-0.055	11.019	0.039	0.039	0.000	0.000	0.000	0.000
300	A	300	CYS	-1	-0.980	-0.959	10.522	-1.269	-1.269	0.000	0.000	0.000	0.000
301	A	405	HOH	0	0.034	0.022	52.500	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	407	HOH	0	-0.013	-0.014	20.422	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	408	HOH	0	-0.032	-0.030	32.342	0.004	0.004	0.000	0.000	0.000	0.000
304	A	409	HOH	0	-0.016	-0.014	42.182	0.001	0.001	0.000	0.000	0.000	0.000
305	A	410	HOH	0	-0.045	-0.033	22.454	0.007	0.007	0.000	0.000	0.000	0.000
306	A	411	HOH	0	-0.023	-0.029	32.712	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	412	HOH	0	-0.025	-0.026	26.423	0.008	0.008	0.000	0.000	0.000	0.000
308	A	414	HOH	0	-0.053	-0.051	21.491	0.008	0.008	0.000	0.000	0.000	0.000
309	A	415	HOH	0	-0.015	-0.038	14.444	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	417	HOH	0	-0.041	-0.035	55.623	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	420	HOH	0	-0.067	-0.054	17.729	0.012	0.012	0.000	0.000	0.000	0.000
312	A	422	HOH	0	0.035	0.021	31.534	0.002	0.002	0.000	0.000	0.000	0.000
313	A	424	HOH	0	-0.014	-0.015	33.166	0.003	0.003	0.000	0.000	0.000	0.000
314	A	425	HOH	0	-0.006	-0.003	24.276	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	426	HOH	0	0.023	0.011	20.827	0.001	0.001	0.000	0.000	0.000	0.000
316	A	427	HOH	0	-0.006	-0.037	44.083	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)