FMO DATABASE

FMODB ID: 59V5Z

Calculation Name: 5R80-A-Xray108

Preferred Name:

Target Type:

Ligand Name: methyl 4-sulfamoylbenzoate

ligand 3-letter code: RZG

PDB ID: 5R80

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

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 the main chain for receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	307
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4309656.568157
FMO2-HF: Nuclear repulsion	4187307.839758
FMO2-HF: Total energy	-122348.728399
FMO2-MP2: Total energy	-122692.685542

3D Structure

Snapshot

Ligand structure

RZG

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.
-64.000	-46.391	31.938	-13.865	-35.675	0.023

Interactive mode: IFIE and PIEDA for fragment #307(A:1001:RZG )

Summations of interaction energy for fragment #307(A:1001:RZG )

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.
-64	-46.391	31.938	-13.865	-35.675	-0.023

Interaction energy analysis for fragmet #307(A:1001:RZG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.036

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	1	SER	0	-0.006	0.000	39.147	0.011	0.011	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.046	-0.017	36.292	-0.010	-0.010	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.006	-0.010	29.761	-0.002	-0.002	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.946	0.962	28.656	0.547	0.547	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.902	0.953	22.235	0.826	0.826	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.022	0.002	26.013	-0.027	-0.027	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.002	0.009	22.781	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.004	-0.019	23.540	0.072	0.072	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.019	0.003	24.619	-0.051	-0.051	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.009	-0.027	21.890	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.050	0.038	22.979	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.843	0.907	24.896	0.460	0.460	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.028	0.022	18.674	0.024	0.024	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.822	-0.903	20.411	-0.845	-0.845	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.077	-0.029	21.371	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.018	0.002	20.142	0.079	0.079	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.056	0.022	14.361	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.018	-0.012	16.298	0.085	0.085	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.021	-0.004	14.472	-0.167	-0.167	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.013	-0.018	12.251	0.189	0.189	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.014	-0.022	12.297	-0.183	-0.183	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.032	-0.012	12.180	0.252	0.252	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.004	0.001	12.672	-0.063	-0.063	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.004	-0.005	11.509	0.049	0.049	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.044	-0.001	7.472	-0.325	-0.325	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.021	0.010	10.224	0.359	0.359	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.043	-0.013	6.009	-0.593	-0.593	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.051	-0.028	9.549	0.724	0.724	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.039	0.011	10.922	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.008	-0.003	13.712	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.027	-0.027	16.517	0.078	0.078	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.000	0.003	19.881	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.789	-0.887	22.401	-0.280	-0.280	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.845	-0.890	24.632	-0.229	-0.229	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.008	0.008	19.090	0.036	0.036	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.012	-0.009	15.606	-0.063	-0.063	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.023	0.016	14.830	0.113	0.113	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	-0.004	10.569	-0.157	-0.157	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.055	0.037	6.280	0.354	0.354	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.816	0.873	8.074	-2.318	-2.318	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.031	-0.030	2.372	-1.590	0.241	1.299	-0.833	-2.296	-0.002
42	A	42	VAL	0	0.028	0.010	6.401	-0.535	-0.535	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.067	-0.041	8.412	-0.130	-0.130	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.057	-0.015	6.098	0.091	0.091	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.017	-0.036	8.771	-0.707	-0.707	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.023	-0.018	7.073	0.104	0.104	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.975	-0.976	7.498	1.213	1.213	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.788	-0.873	8.970	1.488	1.488	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.023	-0.004	2.643	-1.466	-0.597	2.887	-0.835	-2.920	0.009
50	A	50	LEU	0	0.015	0.023	4.706	2.480	2.641	0.000	-0.004	-0.156	0.000
51	A	51	ASN	0	-0.051	-0.039	7.207	0.587	0.587	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.025	0.038	5.313	-0.779	-0.779	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.002	-0.001	8.525	0.060	0.060	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.027	-0.034	4.599	-1.248	-1.203	0.000	-0.005	-0.039	0.000
55	A	55	GLU	-1	-0.868	-0.940	11.411	0.511	0.511	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.820	-0.906	14.854	0.746	0.746	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.042	-0.031	10.242	-0.161	-0.161	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.009	-0.010	14.234	-0.216	-0.216	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.012	0.007	15.753	-0.140	-0.140	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.783	0.894	17.533	-0.658	-0.658	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.888	0.971	13.830	-0.343	-0.343	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.011	-0.007	18.729	0.019	0.019	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.002	0.011	20.143	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.055	0.017	20.727	-0.045	-0.045	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.039	-0.020	17.941	0.013	0.013	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.002	0.001	13.730	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.015	0.013	16.955	0.021	0.021	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.042	0.028	16.729	-0.108	-0.108	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.039	-0.014	18.127	0.137	0.137	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.074	0.039	19.006	-0.098	-0.098	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.027	0.013	21.184	0.059	0.059	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.027	-0.017	22.068	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.014	-0.005	24.387	0.052	0.052	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.010	-0.010	20.879	-0.056	-0.056	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.006	0.001	21.284	0.040	0.040	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.918	0.959	22.874	0.210	0.210	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.024	0.022	19.577	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.054	-0.042	22.851	0.035	0.035	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.006	-0.004	23.061	0.037	0.037	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.864	0.932	17.768	-0.159	-0.159	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.020	0.002	18.345	0.043	0.043	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.027	0.029	12.874	0.048	0.048	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.015	0.010	15.419	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.025	-0.014	13.545	0.029	0.029	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.028	-0.022	8.192	0.090	0.090	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.002	0.007	9.644	-0.066	-0.066	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.043	-0.022	12.004	0.167	0.167	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.899	0.950	13.903	-0.111	-0.111	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.016	-0.024	15.069	0.092	0.092	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.842	0.918	18.720	0.118	0.118	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.003	-0.012	21.200	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.882	-0.941	23.888	-0.229	-0.229	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.023	-0.013	26.388	0.013	0.013	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.020	-0.008	25.830	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.008	-0.029	22.950	0.021	0.021	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.022	-0.002	25.902	0.010	0.010	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.903	0.952	25.766	0.559	0.559	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.005	-0.001	25.036	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.054	-0.008	24.515	0.035	0.035	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.904	0.921	26.983	0.322	0.322	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.058	-0.050	22.781	-0.048	-0.048	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.880	0.930	24.151	0.396	0.396	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.004	0.000	19.705	-0.076	-0.076	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.002	-0.010	20.688	0.061	0.061	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.821	0.894	15.204	0.191	0.191	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.036	-0.014	17.982	0.057	0.057	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.038	0.009	20.039	0.008	0.008	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.029	0.010	19.247	-0.077	-0.077	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.017	-0.004	20.573	0.071	0.071	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.056	-0.024	22.246	0.010	0.010	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.036	-0.041	21.152	-0.088	-0.088	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.021	0.013	14.940	0.057	0.057	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.021	0.015	19.930	-0.046	-0.046	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.021	13.763	0.010	0.010	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.003	0.017	16.552	0.068	0.068	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.055	0.045	13.662	-0.130	-0.130	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.053	-0.012	13.064	0.343	0.343	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.059	0.028	11.017	-0.551	-0.551	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.022	-0.010	12.801	0.117	0.117	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.058	0.029	14.011	0.189	0.189	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.060	-0.021	15.819	0.186	0.186	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.000	-0.025	16.829	-0.172	-0.172	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.082	-0.031	16.335	0.016	0.016	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.028	0.005	18.034	0.115	0.115	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.012	-0.005	18.204	-0.112	-0.112	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.010	0.016	13.432	0.047	0.047	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.064	0.041	19.516	-0.078	-0.078	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.063	-0.022	16.743	-0.128	-0.128	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.052	0.019	18.088	0.116	0.116	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.032	0.014	14.534	-0.201	-0.201	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.714	0.803	14.734	1.022	1.022	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.034	0.009	17.064	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.052	0.003	13.376	-0.095	-0.095	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.018	-0.029	13.434	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.029	-0.005	9.936	-0.202	-0.202	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.021	0.005	11.209	0.332	0.332	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.882	0.931	11.038	0.690	0.690	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.022	0.011	11.319	0.306	0.306	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.043	-0.029	12.222	0.058	0.058	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.039	-0.029	8.412	0.418	0.418	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.062	0.044	8.963	-0.706	-0.706	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.066	0.023	6.977	-1.325	-1.325	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.041	0.019	7.233	0.882	0.882	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.021	-0.018	8.337	0.416	0.416	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.053	-0.007	3.920	-0.283	-0.098	0.028	-0.067	-0.146	-0.001
146	A	146	GLY	0	0.047	0.013	6.624	0.595	0.595	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.045	-0.023	9.503	0.483	0.483	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.008	-0.019	11.278	-0.131	-0.131	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.030	-0.037	14.050	-0.043	-0.043	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.030	-0.041	16.375	0.129	0.129	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.009	-0.026	19.963	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.029	-0.005	23.587	0.013	0.013	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.801	-0.894	26.674	-0.399	-0.399	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.025	0.011	29.959	0.028	0.028	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.868	-0.926	30.770	-0.361	-0.361	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.022	0.009	27.256	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.007	-0.003	22.150	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.015	-0.006	23.279	0.043	0.043	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.027	0.004	17.835	-0.070	-0.070	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.028	0.015	17.619	0.079	0.079	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.017	0.025	9.368	0.162	0.162	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.011	0.039	9.375	0.059	0.059	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.039	0.020	6.476	0.869	0.869	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.032	-0.020	4.785	0.379	0.594	0.000	-0.014	-0.200	0.000
165	A	165	MET	0	-0.034	0.002	2.146	-8.433	-6.516	6.778	-2.062	-6.633	0.003
166	A	166	GLU	-1	-0.843	-0.895	3.442	-6.455	-5.097	0.019	-0.276	-1.101	-0.002
167	A	167	LEU	0	0.004	0.018	1.829	-21.650	-22.721	10.687	-5.073	-4.544	-0.059
168	A	168	PRO	0	0.009	-0.005	2.530	-4.164	-1.846	2.466	-1.224	-3.561	0.014
169	A	169	THR	0	-0.029	-0.021	4.144	-1.405	-1.175	0.017	-0.044	-0.202	0.001
170	A	170	GLY	0	0.027	0.024	5.119	0.367	0.367	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.039	-0.007	6.513	0.407	0.407	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.045	-0.038	6.001	-1.289	-1.289	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.061	0.026	6.441	1.176	1.176	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.028	-0.003	7.177	-0.909	-0.909	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.009	9.253	0.364	0.364	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.705	-0.837	11.785	-0.511	-0.511	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.016	-0.021	13.888	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.914	-0.946	15.950	-0.038	-0.038	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.002	0.004	12.617	0.134	0.134	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.022	-0.019	12.132	0.352	0.352	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.062	0.020	5.951	-0.133	-0.133	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.054	-0.014	11.522	0.222	0.222	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.054	0.018	11.272	-0.222	-0.222	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.069	-0.037	10.854	0.096	0.096	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.030	-0.006	6.288	0.139	0.139	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.037	0.012	5.590	0.283	0.283	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.718	-0.833	3.343	1.248	2.181	0.063	-0.385	-0.610	0.002
188	A	188	ARG	1	0.904	0.952	3.060	-2.734	-1.375	1.120	-0.495	-1.984	0.005
189	A	189	GLN	0	0.009	0.012	2.562	-16.794	-10.548	6.488	-3.421	-9.312	0.007
190	A	190	THR	0	-0.024	-0.025	3.677	-0.121	-0.316	0.059	1.128	-0.992	0.002
191	A	191	ALA	0	0.009	-0.008	3.709	0.075	0.722	0.010	-0.125	-0.532	-0.001
192	A	192	GLN	0	-0.005	0.009	3.284	-2.083	-1.522	0.017	-0.130	-0.447	-0.001
193	A	193	ALA	0	-0.003	0.006	6.295	-0.412	-0.412	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.039	0.021	8.871	-0.212	-0.212	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.009	0.004	10.905	0.255	0.255	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.009	-0.011	14.619	-0.110	-0.110	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.820	-0.879	15.166	-0.918	-0.918	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.029	-0.036	17.123	0.012	0.012	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.020	-0.014	20.338	-0.092	-0.092	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.017	0.005	20.478	0.071	0.071	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.009	-0.031	24.341	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.022	0.009	27.632	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.026	-0.034	24.028	0.052	0.052	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.025	0.026	26.476	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.014	-0.013	28.711	0.011	0.011	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.027	0.023	30.350	0.015	0.015	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.014	0.011	29.154	0.012	0.012	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.007	0.000	31.235	0.009	0.009	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.022	-0.043	34.065	0.013	0.013	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.035	0.012	33.099	0.010	0.010	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.014	-0.007	34.197	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.029	-0.009	35.912	0.013	0.013	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.048	-0.021	37.532	0.011	0.011	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.034	-0.032	36.745	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.005	0.013	39.387	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.845	-0.918	36.042	-0.302	-0.302	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.937	0.950	38.446	0.202	0.202	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.070	-0.039	34.934	0.021	0.021	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.015	0.005	36.386	0.012	0.012	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.002	0.009	38.962	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.012	0.002	40.303	0.011	0.011	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.914	0.946	43.264	0.113	0.113	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.040	-0.012	42.143	0.010	0.010	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.041	-0.011	42.825	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.049	-0.057	38.507	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.013	0.002	40.899	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.078	0.038	36.060	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.006	-0.003	36.650	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.831	-0.885	37.348	-0.082	-0.082	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.021	0.004	31.680	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.052	0.010	32.722	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.022	0.008	32.343	0.006	0.006	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.016	-0.004	32.622	0.008	0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.002	-0.014	29.457	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.010	0.000	28.311	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.907	0.972	27.837	0.066	0.066	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.041	-0.030	27.277	0.021	0.021	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.032	-0.007	22.564	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.032	0.009	23.596	-0.061	-0.061	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.866	-0.900	23.211	-0.238	-0.238	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.018	0.001	26.133	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.003	0.004	29.534	-0.020	-0.020	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.016	-0.014	31.198	0.026	0.026	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.003	-0.034	33.882	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.840	-0.907	32.868	-0.154	-0.154	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.003	0.008	28.422	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.016	-0.013	33.381	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.840	-0.912	36.875	-0.155	-0.155	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.067	-0.031	31.701	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.036	-0.014	32.927	-0.018	-0.018	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.028	36.363	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.024	-0.029	37.990	0.006	0.006	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.003	0.017	34.421	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.027	-0.017	39.039	0.010	0.010	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.023	-0.010	41.286	0.008	0.008	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.049	-0.025	40.280	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.049	-0.048	40.230	0.006	0.006	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.013	0.019	43.422	0.007	0.007	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.019	0.004	41.224	0.009	0.009	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.089	0.069	41.798	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.054	0.021	36.908	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.006	0.002	38.493	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.784	-0.880	40.253	-0.133	-0.133	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.021	0.014	36.022	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.064	-0.045	35.630	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.022	0.017	36.352	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.012	-0.007	37.713	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.008	0.003	30.297	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.864	0.937	33.747	0.093	0.093	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.856	-0.941	35.204	-0.117	-0.117	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.015	0.002	32.827	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.052	-0.020	28.903	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.099	-0.042	31.933	0.017	0.017	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.085	-0.049	34.710	0.021	0.021	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.029	0.022	31.993	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.010	-0.003	30.813	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.042	-0.019	33.776	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.014	0.008	33.635	0.007	0.007	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.853	0.945	34.654	0.192	0.192	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.011	-0.016	31.771	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.015	0.004	31.999	0.025	0.025	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.012	-0.001	31.332	-0.032	-0.032	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.043	-0.014	30.797	-0.033	-0.033	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.022	-0.010	26.103	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.008	-0.008	27.966	0.038	0.038	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.004	-0.003	22.670	0.029	0.029	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.014	-0.021	26.731	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.828	-0.889	24.299	-0.717	-0.717	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.719	-0.831	21.674	-0.626	-0.626	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.844	-0.920	18.292	-1.152	-1.152	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.037	-0.028	22.999	-0.039	-0.039	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.025	0.008	25.783	0.056	0.056	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.048	-0.001	28.081	0.004	0.004	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.011	0.012	29.590	0.011	0.011	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.741	-0.811	26.750	-0.599	-0.599	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.000	0.009	30.060	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.027	0.016	32.783	0.011	0.011	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.904	0.944	27.962	0.529	0.529	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.009	-0.015	29.938	0.019	0.019	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.065	-0.037	33.898	0.009	0.009	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.074	-0.039	36.990	0.027	0.027	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.026	-0.002	36.744	0.014	0.014	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.079	-0.050	34.143	0.009	0.009	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.918	-0.950	33.259	-0.415	-0.415	0.000	0.000	0.000	0.000
305	A	1111	HOH	0	-0.023	-0.034	10.558	-0.200	-0.200	0.000	0.000	0.000	0.000
306	A	1130	HOH	0	-0.018	-0.033	15.157	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #307(A:1001:RZG )