FMO DATABASE

FMODB ID: 596RZ

Calculation Name: 7C2Y-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7C2Y

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	329
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4079998.313151
FMO2-HF: Nuclear repulsion	3961177.555277
FMO2-HF: Total energy	-118820.757874
FMO2-MP2: Total energy	-119154.982018

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:4:ARG )

Summations of interaction energy for fragment #1(A:4:ARG )

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.
-149.113	-145.155	0.286	-1.509	-2.735	0.003

Interaction energy analysis for fragmet #1(A:4:ARG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.987 / q_NPA : 0.988

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	6	MET	0	-0.055	-0.025	2.753	-4.875	-1.493	0.268	-1.404	-2.246	0.004
4	A	7	ALA	0	0.022	0.021	4.627	3.071	3.130	0.000	-0.010	-0.049	0.000
5	A	8	PHE	0	0.032	0.002	8.106	-0.255	-0.255	0.000	0.000	0.000	0.000
6	A	9	PRO	0	0.001	-0.011	10.985	0.167	0.167	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.036	0.006	12.759	0.726	0.726	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.027	0.028	15.159	0.969	0.969	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.840	0.905	18.235	14.182	14.182	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.045	0.028	18.198	0.740	0.740	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.800	-0.868	16.821	-16.501	-16.501	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.081	-0.029	20.743	0.556	0.556	0.000	0.000	0.000	0.000
13	A	16	CYS	0	-0.034	-0.016	23.348	0.670	0.670	0.000	0.000	0.000	0.000
14	A	17	MET	0	-0.030	0.033	21.631	0.181	0.181	0.000	0.000	0.000	0.000
15	A	18	VAL	0	-0.025	-0.016	24.866	0.276	0.276	0.000	0.000	0.000	0.000
16	A	19	GLN	0	0.002	0.002	27.743	-0.467	-0.467	0.000	0.000	0.000	0.000
17	A	20	VAL	0	-0.017	-0.014	30.050	0.387	0.387	0.000	0.000	0.000	0.000
18	A	21	THR	0	0.015	-0.006	32.679	-0.196	-0.196	0.000	0.000	0.000	0.000
19	A	22	CYS	0	-0.052	-0.018	35.417	0.325	0.325	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.010	0.013	38.165	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	24	THR	0	-0.004	-0.017	37.980	0.018	0.018	0.000	0.000	0.000	0.000
22	A	25	THR	0	-0.029	0.009	33.544	-0.204	-0.204	0.000	0.000	0.000	0.000
23	A	26	THR	0	0.012	0.006	30.299	0.243	0.243	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.002	0.015	28.425	-0.211	-0.211	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.068	-0.035	24.318	0.104	0.104	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.030	0.004	27.010	0.247	0.247	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.015	-0.008	23.322	-0.328	-0.328	0.000	0.000	0.000	0.000
28	A	31	TRP	0	-0.023	-0.018	26.775	0.327	0.327	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.003	-0.004	25.230	-0.330	-0.330	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.803	-0.893	29.305	-9.245	-9.245	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.909	-0.941	32.474	-8.336	-8.336	0.000	0.000	0.000	0.000
32	A	35	VAL	0	-0.028	-0.017	33.017	0.253	0.253	0.000	0.000	0.000	0.000
33	A	36	VAL	0	-0.003	-0.006	30.285	-0.352	-0.352	0.000	0.000	0.000	0.000
34	A	37	TYR	0	-0.024	-0.007	28.459	0.368	0.368	0.000	0.000	0.000	0.000
35	A	38	CYS	0	0.027	0.012	28.874	-0.269	-0.269	0.000	0.000	0.000	0.000
36	A	39	PRO	0	0.043	0.032	27.897	0.305	0.305	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.806	0.875	30.647	8.673	8.673	0.000	0.000	0.000	0.000
38	A	41	HIS	0	-0.024	-0.032	29.452	0.517	0.517	0.000	0.000	0.000	0.000
39	A	42	VAL	0	0.042	0.021	33.021	0.116	0.116	0.000	0.000	0.000	0.000
40	A	43	ILE	0	-0.085	-0.046	34.560	0.219	0.219	0.000	0.000	0.000	0.000
41	A	44	CYS	0	-0.072	-0.028	36.757	0.330	0.330	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.033	-0.051	37.384	-0.149	-0.149	0.000	0.000	0.000	0.000
43	A	46	SER	0	-0.030	-0.013	36.654	0.034	0.034	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.827	-0.918	37.694	-7.851	-7.851	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.844	-0.897	40.076	-7.474	-7.474	0.000	0.000	0.000	0.000
46	A	49	MET	0	-0.013	-0.009	33.570	0.029	0.029	0.000	0.000	0.000	0.000
47	A	50	LEU	0	0.016	0.032	38.005	-0.089	-0.089	0.000	0.000	0.000	0.000
48	A	51	ASN	0	-0.012	0.003	40.080	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	52	PRO	0	0.038	0.059	37.996	0.187	0.187	0.000	0.000	0.000	0.000
50	A	53	ASN	0	0.027	0.008	41.269	-0.052	-0.052	0.000	0.000	0.000	0.000
51	A	54	TYR	0	0.053	-0.015	35.854	0.057	0.057	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.841	-0.900	41.323	-7.296	-7.296	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.860	-0.897	44.103	-6.428	-6.428	0.000	0.000	0.000	0.000
54	A	57	LEU	0	0.002	-0.011	41.176	0.060	0.060	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.016	-0.021	39.966	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	59	ILE	0	-0.020	0.002	43.121	0.062	0.062	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.774	0.860	46.412	6.574	6.574	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.858	0.959	41.275	7.561	7.561	0.000	0.000	0.000	0.000
59	A	62	SER	0	0.007	-0.010	45.076	0.101	0.101	0.000	0.000	0.000	0.000
60	A	63	ASN	0	0.024	-0.001	42.590	-0.207	-0.207	0.000	0.000	0.000	0.000
61	A	64	HIS	0	0.015	0.008	42.021	-0.185	-0.185	0.000	0.000	0.000	0.000
62	A	65	ASN	0	-0.031	-0.007	42.777	0.062	0.062	0.000	0.000	0.000	0.000
63	A	66	PHE	0	-0.002	-0.001	37.577	-0.148	-0.148	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.003	0.016	36.668	0.106	0.106	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.034	0.016	32.809	-0.278	-0.278	0.000	0.000	0.000	0.000
66	A	69	GLN	0	-0.012	-0.007	32.859	0.316	0.316	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.056	0.029	30.136	-0.384	-0.384	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.001	-0.006	29.641	0.110	0.110	0.000	0.000	0.000	0.000
69	A	72	ASN	0	-0.022	-0.020	30.359	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.023	0.003	33.675	0.313	0.313	0.000	0.000	0.000	0.000
71	A	74	GLN	0	0.005	0.011	34.720	-0.086	-0.086	0.000	0.000	0.000	0.000
72	A	75	LEU	0	0.001	0.008	32.835	0.145	0.145	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.942	0.982	37.211	7.135	7.135	0.000	0.000	0.000	0.000
74	A	77	VAL	0	0.047	0.025	37.633	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	78	ILE	0	-0.052	-0.038	40.156	0.257	0.257	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.014	-0.006	41.205	0.206	0.206	0.000	0.000	0.000	0.000
77	A	80	HIS	0	-0.049	-0.010	39.392	-0.209	-0.209	0.000	0.000	0.000	0.000
78	A	81	SER	0	0.030	0.014	38.409	0.191	0.191	0.000	0.000	0.000	0.000
79	A	82	MET	0	-0.001	0.034	36.918	-0.260	-0.260	0.000	0.000	0.000	0.000
80	A	83	GLN	0	-0.018	0.005	33.979	0.272	0.272	0.000	0.000	0.000	0.000
81	A	84	ASN	0	-0.019	-0.005	33.723	-0.075	-0.075	0.000	0.000	0.000	0.000
82	A	85	CYS	0	-0.004	0.014	31.757	0.224	0.224	0.000	0.000	0.000	0.000
83	A	86	VAL	0	0.003	0.015	29.169	-0.216	-0.216	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.034	-0.022	32.386	0.365	0.365	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.866	0.921	33.086	8.699	8.699	0.000	0.000	0.000	0.000
86	A	89	LEU	0	0.008	-0.004	34.453	0.372	0.372	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.869	0.928	35.692	7.832	7.832	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.002	-0.003	34.905	0.150	0.150	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.882	-0.948	38.098	-7.629	-7.629	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.043	-0.014	35.700	0.108	0.108	0.000	0.000	0.000	0.000
91	A	94	ALA	0	0.020	-0.001	34.643	-0.179	-0.179	0.000	0.000	0.000	0.000
92	A	95	ASN	0	-0.031	-0.031	27.401	0.109	0.109	0.000	0.000	0.000	0.000
93	A	96	PRO	0	0.000	0.007	31.131	-0.087	-0.087	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.894	0.952	25.693	11.424	11.424	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.029	0.027	26.006	-0.571	-0.571	0.000	0.000	0.000	0.000
96	A	99	PRO	0	-0.048	-0.009	22.716	0.115	0.115	0.000	0.000	0.000	0.000
97	A	100	LYS	1	0.902	0.936	23.540	12.135	12.135	0.000	0.000	0.000	0.000
98	A	101	TYR	0	-0.064	-0.043	23.807	-0.741	-0.741	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.860	0.915	22.587	12.694	12.694	0.000	0.000	0.000	0.000
100	A	103	PHE	0	0.004	0.009	24.354	-0.549	-0.549	0.000	0.000	0.000	0.000
101	A	104	VAL	0	-0.002	-0.007	21.750	0.245	0.245	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.822	0.895	24.015	10.315	10.315	0.000	0.000	0.000	0.000
103	A	106	ILE	0	-0.033	-0.014	18.814	0.039	0.039	0.000	0.000	0.000	0.000
104	A	107	GLN	0	0.030	-0.001	21.374	0.477	0.477	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.011	-0.004	20.237	-0.686	-0.686	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.009	0.010	16.859	0.292	0.292	0.000	0.000	0.000	0.000
107	A	110	GLN	0	-0.011	0.003	15.403	-1.581	-1.581	0.000	0.000	0.000	0.000
108	A	111	THR	0	-0.008	-0.020	11.154	0.358	0.358	0.000	0.000	0.000	0.000
109	A	112	PHE	0	-0.017	-0.009	13.007	1.040	1.040	0.000	0.000	0.000	0.000
110	A	113	SER	0	0.027	0.022	10.810	-1.776	-1.776	0.000	0.000	0.000	0.000
111	A	114	VAL	0	0.006	0.007	12.662	1.769	1.769	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.016	0.003	13.955	-1.321	-1.321	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.056	0.045	15.989	1.178	1.178	0.000	0.000	0.000	0.000
114	A	117	CYS	0	-0.039	-0.008	17.940	-0.341	-0.341	0.000	0.000	0.000	0.000
115	A	118	TYR	0	0.057	0.028	18.437	0.462	0.462	0.000	0.000	0.000	0.000
116	A	119	ASN	0	-0.005	-0.007	23.631	0.075	0.075	0.000	0.000	0.000	0.000
117	A	120	GLY	0	0.041	0.022	25.941	0.306	0.306	0.000	0.000	0.000	0.000
118	A	121	SER	0	-0.096	-0.030	23.574	-0.207	-0.207	0.000	0.000	0.000	0.000
119	A	122	PRO	0	0.013	-0.016	18.592	-0.286	-0.286	0.000	0.000	0.000	0.000
120	A	123	SER	0	-0.046	-0.016	17.489	-0.063	-0.063	0.000	0.000	0.000	0.000
121	A	124	GLY	0	0.025	-0.001	13.783	-0.933	-0.933	0.000	0.000	0.000	0.000
122	A	125	VAL	0	-0.035	-0.015	10.238	1.128	1.128	0.000	0.000	0.000	0.000
123	A	126	TYR	0	0.020	0.012	9.270	-2.412	-2.412	0.000	0.000	0.000	0.000
124	A	127	GLN	0	0.056	0.031	7.425	2.562	2.562	0.000	0.000	0.000	0.000
125	A	128	CYS	0	-0.062	-0.023	9.406	-0.380	-0.380	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.064	0.027	12.341	-0.150	-0.150	0.000	0.000	0.000	0.000
127	A	130	MET	0	-0.040	0.005	14.194	0.387	0.387	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.696	0.806	14.317	17.134	17.134	0.000	0.000	0.000	0.000
129	A	132	PRO	0	0.051	0.022	18.600	0.567	0.567	0.000	0.000	0.000	0.000
130	A	133	ASN	0	-0.034	0.008	21.723	0.267	0.267	0.000	0.000	0.000	0.000
131	A	134	PHE	0	-0.027	-0.027	22.579	0.387	0.387	0.000	0.000	0.000	0.000
132	A	135	THR	0	-0.029	-0.017	21.566	0.084	0.084	0.000	0.000	0.000	0.000
133	A	136	ILE	0	0.006	0.001	16.433	-0.556	-0.556	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.880	0.938	13.780	19.900	19.900	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.029	-0.007	14.946	-1.378	-1.378	0.000	0.000	0.000	0.000
136	A	139	SER	0	-0.039	-0.019	14.523	0.020	0.020	0.000	0.000	0.000	0.000
137	A	140	PHE	0	-0.035	-0.023	16.355	-0.279	-0.279	0.000	0.000	0.000	0.000
138	A	141	NME	0	-0.009	0.007	19.780	0.634	0.634	0.000	0.000	0.000	0.000
139	A	142	ACE	0	0.033	0.003	24.806	-0.033	-0.033	0.000	0.000	0.000	0.000
140	A	143	GLY	0	0.013	0.000	24.419	0.388	0.388	0.000	0.000	0.000	0.000
141	A	144	SER	0	0.013	0.019	21.230	-0.153	-0.153	0.000	0.000	0.000	0.000
142	A	145	CYM	-1	-0.850	-0.911	23.179	-11.943	-11.943	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.018	-0.022	25.427	0.149	0.149	0.000	0.000	0.000	0.000
144	A	147	SER	0	-0.064	-0.027	19.793	-0.238	-0.238	0.000	0.000	0.000	0.000
145	A	148	VAL	0	-0.011	-0.019	20.030	0.221	0.221	0.000	0.000	0.000	0.000
146	A	149	GLY	0	-0.021	-0.025	17.061	-0.952	-0.952	0.000	0.000	0.000	0.000
147	A	150	PHE	0	-0.034	-0.040	14.409	0.934	0.934	0.000	0.000	0.000	0.000
148	A	151	ASN	0	0.035	0.015	14.670	-2.026	-2.026	0.000	0.000	0.000	0.000
149	A	152	ILE	0	-0.049	-0.015	15.193	1.046	1.046	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.765	-0.866	15.771	-14.076	-14.076	0.000	0.000	0.000	0.000
151	A	154	TYR	0	0.039	0.013	18.044	0.615	0.615	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.861	-0.938	18.987	-12.144	-12.144	0.000	0.000	0.000	0.000
153	A	156	CYS	0	-0.030	0.001	20.707	0.602	0.602	0.000	0.000	0.000	0.000
154	A	157	VAL	0	0.000	0.001	18.833	-0.622	-0.622	0.000	0.000	0.000	0.000
155	A	158	SER	0	-0.001	0.003	19.639	0.947	0.947	0.000	0.000	0.000	0.000
156	A	159	PHE	0	0.046	0.021	19.731	-0.806	-0.806	0.000	0.000	0.000	0.000
157	A	160	CYS	0	-0.003	0.010	18.961	0.392	0.392	0.000	0.000	0.000	0.000
158	A	161	TYR	0	0.005	0.023	19.632	0.210	0.210	0.000	0.000	0.000	0.000
159	A	162	MET	0	0.023	0.029	21.716	-0.084	-0.084	0.000	0.000	0.000	0.000
160	A	163	HIS	0	0.001	0.016	21.575	0.313	0.313	0.000	0.000	0.000	0.000
161	A	164	HIS	0	-0.006	0.001	23.547	0.612	0.612	0.000	0.000	0.000	0.000
162	A	165	MET	0	0.013	0.020	26.212	0.340	0.340	0.000	0.000	0.000	0.000
163	A	166	GLU	-1	-0.833	-0.906	22.937	-13.938	-13.938	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.040	-0.022	25.242	0.622	0.622	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.032	0.004	25.993	-0.309	-0.309	0.000	0.000	0.000	0.000
166	A	169	THR	0	-0.064	-0.039	24.366	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.022	0.018	22.202	-0.464	-0.464	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.034	0.002	20.078	-0.625	-0.625	0.000	0.000	0.000	0.000
169	A	172	HIS	0	-0.025	-0.005	19.056	-0.128	-0.128	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.025	0.008	22.391	-0.165	-0.165	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.013	-0.003	24.421	0.018	0.018	0.000	0.000	0.000	0.000
172	A	175	THR	0	-0.029	-0.009	25.298	0.177	0.177	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.722	-0.846	24.755	-10.886	-10.886	0.000	0.000	0.000	0.000
174	A	177	LEU	0	0.000	-0.008	23.553	0.197	0.197	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.884	-0.905	27.350	-8.857	-8.857	0.000	0.000	0.000	0.000
176	A	179	GLY	0	0.005	0.012	29.428	0.364	0.364	0.000	0.000	0.000	0.000
177	A	180	ASN	0	-0.014	-0.028	30.121	0.437	0.437	0.000	0.000	0.000	0.000
178	A	181	PHE	0	0.045	0.016	28.012	-0.446	-0.446	0.000	0.000	0.000	0.000
179	A	182	TYR	0	-0.062	-0.019	23.303	0.215	0.215	0.000	0.000	0.000	0.000
180	A	183	GLY	0	0.061	0.027	26.616	-0.125	-0.125	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.050	-0.025	28.101	0.239	0.239	0.000	0.000	0.000	0.000
182	A	185	PHE	0	-0.031	-0.006	25.799	0.231	0.231	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.047	0.023	30.872	0.164	0.164	0.000	0.000	0.000	0.000
184	A	187	ASP	-1	-0.680	-0.765	31.948	-9.219	-9.219	0.000	0.000	0.000	0.000
185	A	188	ARG	1	0.875	0.925	33.216	8.148	8.148	0.000	0.000	0.000	0.000
186	A	189	GLN	0	0.027	0.010	33.676	-0.062	-0.062	0.000	0.000	0.000	0.000
187	A	190	THR	0	-0.028	-0.003	34.990	0.231	0.231	0.000	0.000	0.000	0.000
188	A	191	ALA	0	0.001	0.005	34.605	-0.244	-0.244	0.000	0.000	0.000	0.000
189	A	192	GLN	0	-0.017	0.004	31.216	0.094	0.094	0.000	0.000	0.000	0.000
190	A	193	ALA	0	0.022	-0.013	29.364	-0.198	-0.198	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.008	0.013	24.740	0.148	0.148	0.000	0.000	0.000	0.000
192	A	195	GLY	0	0.015	0.013	26.860	0.149	0.149	0.000	0.000	0.000	0.000
193	A	196	THR	0	-0.018	-0.019	25.160	-0.394	-0.394	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.804	-0.885	19.157	-14.532	-14.532	0.000	0.000	0.000	0.000
195	A	198	THR	0	-0.041	-0.050	21.471	0.060	0.060	0.000	0.000	0.000	0.000
196	A	199	THR	0	-0.034	-0.018	16.042	-0.813	-0.813	0.000	0.000	0.000	0.000
197	A	200	ILE	0	-0.003	-0.004	15.054	0.884	0.884	0.000	0.000	0.000	0.000
198	A	201	THR	0	-0.002	-0.030	15.699	-0.929	-0.929	0.000	0.000	0.000	0.000
199	A	202	VAL	0	0.012	0.002	16.601	-0.371	-0.371	0.000	0.000	0.000	0.000
200	A	203	ASN	0	0.015	0.002	12.268	0.433	0.433	0.000	0.000	0.000	0.000
201	A	204	VAL	0	-0.017	0.009	12.005	-1.004	-1.004	0.000	0.000	0.000	0.000
202	A	205	LEU	0	-0.011	-0.010	12.851	-0.370	-0.370	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.044	0.029	12.453	0.030	0.030	0.000	0.000	0.000	0.000
204	A	207	TRP	0	0.029	0.018	5.765	0.454	0.454	0.000	0.000	0.000	0.000
205	A	208	LEU	0	-0.003	-0.007	9.916	-0.475	-0.475	0.000	0.000	0.000	0.000
206	A	209	TYR	0	-0.028	-0.038	12.451	0.309	0.309	0.000	0.000	0.000	0.000
207	A	210	ALA	0	0.057	0.029	8.261	0.213	0.213	0.000	0.000	0.000	0.000
208	A	211	ALA	0	-0.031	0.003	9.669	-0.429	-0.429	0.000	0.000	0.000	0.000
209	A	212	VAL	0	-0.006	-0.007	10.472	0.558	0.558	0.000	0.000	0.000	0.000
210	A	213	ILE	0	-0.030	-0.001	11.680	0.516	0.516	0.000	0.000	0.000	0.000
211	A	214	ASN	0	-0.131	-0.075	7.992	-0.762	-0.762	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.031	-0.006	11.117	-0.149	-0.149	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.884	-0.958	12.206	-18.081	-18.081	0.000	0.000	0.000	0.000
214	A	217	ARG	1	0.970	0.965	14.065	13.489	13.489	0.000	0.000	0.000	0.000
215	A	218	TRP	0	-0.074	-0.027	14.022	1.670	1.670	0.000	0.000	0.000	0.000
216	A	219	PHE	0	0.017	0.010	13.424	0.781	0.781	0.000	0.000	0.000	0.000
217	A	220	LEU	0	-0.027	0.016	17.916	0.431	0.431	0.000	0.000	0.000	0.000
218	A	221	ASN	0	-0.010	-0.013	20.421	0.311	0.311	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.932	0.965	24.136	9.068	9.068	0.000	0.000	0.000	0.000
220	A	223	PHE	0	-0.086	-0.039	26.377	0.541	0.541	0.000	0.000	0.000	0.000
221	A	224	THR	0	0.071	0.010	26.221	-0.216	-0.216	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.042	-0.026	25.493	0.161	0.161	0.000	0.000	0.000	0.000
223	A	226	THR	0	-0.014	-0.020	28.486	-0.061	-0.061	0.000	0.000	0.000	0.000
224	A	227	LEU	0	0.082	0.031	25.810	-0.208	-0.208	0.000	0.000	0.000	0.000
225	A	228	ASN	0	0.008	0.001	28.134	-0.225	-0.225	0.000	0.000	0.000	0.000
226	A	229	ASP	-1	-0.795	-0.842	30.220	-8.749	-8.749	0.000	0.000	0.000	0.000
227	A	230	PHE	0	-0.001	-0.002	20.960	-0.136	-0.136	0.000	0.000	0.000	0.000
228	A	231	ASN	0	0.039	0.018	25.611	-0.569	-0.569	0.000	0.000	0.000	0.000
229	A	232	LEU	0	-0.023	-0.010	27.165	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	233	VAL	0	-0.065	-0.031	25.509	0.053	0.053	0.000	0.000	0.000	0.000
231	A	234	ALA	0	0.049	0.022	22.749	-0.180	-0.180	0.000	0.000	0.000	0.000
232	A	235	MET	0	0.010	0.007	24.236	-0.172	-0.172	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.880	0.956	26.517	9.330	9.330	0.000	0.000	0.000	0.000
234	A	237	TYR	0	-0.052	-0.037	22.365	0.008	0.008	0.000	0.000	0.000	0.000
235	A	238	ASN	0	-0.037	-0.013	22.551	-0.215	-0.215	0.000	0.000	0.000	0.000
236	A	239	TYR	0	0.027	0.009	16.087	-0.705	-0.705	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.854	-0.887	20.845	-11.360	-11.360	0.000	0.000	0.000	0.000
238	A	241	PRO	0	-0.024	0.006	22.624	-0.076	-0.076	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.015	-0.013	20.456	-0.278	-0.278	0.000	0.000	0.000	0.000
240	A	243	THR	0	0.030	-0.007	23.755	0.520	0.520	0.000	0.000	0.000	0.000
241	A	244	GLN	0	-0.005	-0.029	24.956	-0.126	-0.126	0.000	0.000	0.000	0.000
242	A	245	ASP	-1	-0.856	-0.917	25.018	-10.212	-10.212	0.000	0.000	0.000	0.000
243	A	246	HIS	0	0.015	0.016	20.808	-0.254	-0.254	0.000	0.000	0.000	0.000
244	A	247	VAL	0	-0.032	-0.022	21.142	-0.408	-0.408	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.849	-0.920	22.791	-10.158	-10.158	0.000	0.000	0.000	0.000
246	A	249	ILE	0	-0.052	-0.028	18.294	-0.246	-0.246	0.000	0.000	0.000	0.000
247	A	250	LEU	0	-0.031	-0.015	16.257	-0.456	-0.456	0.000	0.000	0.000	0.000
248	A	251	GLY	0	0.019	0.021	19.097	-0.098	-0.098	0.000	0.000	0.000	0.000
249	A	252	PRO	0	-0.003	-0.014	18.697	0.089	0.089	0.000	0.000	0.000	0.000
250	A	253	LEU	0	0.054	0.034	13.743	0.024	0.024	0.000	0.000	0.000	0.000
251	A	254	SER	0	-0.071	-0.045	17.314	0.131	0.131	0.000	0.000	0.000	0.000
252	A	255	ALA	0	-0.021	-0.018	20.114	0.269	0.269	0.000	0.000	0.000	0.000
253	A	256	GLN	0	-0.033	-0.014	14.552	0.152	0.152	0.000	0.000	0.000	0.000
254	A	257	THR	0	-0.030	-0.031	15.688	0.022	0.022	0.000	0.000	0.000	0.000
255	A	258	GLY	0	-0.028	-0.001	18.812	0.185	0.185	0.000	0.000	0.000	0.000
256	A	259	ILE	0	-0.028	0.002	18.173	0.397	0.397	0.000	0.000	0.000	0.000
257	A	260	ALA	0	0.075	0.074	21.131	-0.258	-0.258	0.000	0.000	0.000	0.000
258	A	261	VAL	0	0.073	0.035	20.644	-0.221	-0.221	0.000	0.000	0.000	0.000
259	A	262	LEU	0	-0.011	-0.016	21.877	-0.254	-0.254	0.000	0.000	0.000	0.000
260	A	263	ASP	-1	-0.809	-0.894	23.241	-10.358	-10.358	0.000	0.000	0.000	0.000
261	A	264	MET	0	-0.010	0.012	15.917	-0.218	-0.218	0.000	0.000	0.000	0.000
262	A	265	CYS	0	-0.076	-0.036	19.751	-0.317	-0.317	0.000	0.000	0.000	0.000
263	A	266	ALA	0	0.001	0.006	21.691	0.005	0.005	0.000	0.000	0.000	0.000
264	A	267	SER	0	-0.003	-0.001	18.826	-0.190	-0.190	0.000	0.000	0.000	0.000
265	A	268	LEU	0	0.036	0.015	16.607	-0.214	-0.214	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.867	0.927	19.358	10.160	10.160	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.851	-0.893	22.248	-11.110	-11.110	0.000	0.000	0.000	0.000
268	A	271	LEU	0	-0.002	-0.008	15.826	-0.104	-0.104	0.000	0.000	0.000	0.000
269	A	272	LEU	0	-0.046	-0.012	18.896	-0.212	-0.212	0.000	0.000	0.000	0.000
270	A	273	GLN	0	-0.040	0.033	21.155	0.550	0.550	0.000	0.000	0.000	0.000
271	A	274	ASN	0	-0.023	-0.009	22.220	0.542	0.542	0.000	0.000	0.000	0.000
272	A	275	GLY	0	0.016	0.018	19.376	-0.073	-0.073	0.000	0.000	0.000	0.000
273	A	276	MET	0	0.007	-0.002	12.259	-0.192	-0.192	0.000	0.000	0.000	0.000
274	A	277	ASN	0	-0.056	-0.019	17.886	-0.232	-0.232	0.000	0.000	0.000	0.000
275	A	278	GLY	0	0.020	0.009	18.592	0.179	0.179	0.000	0.000	0.000	0.000
276	A	279	ARG	1	0.862	0.951	15.751	14.225	14.225	0.000	0.000	0.000	0.000
277	A	280	THR	0	-0.058	-0.038	10.571	-1.183	-1.183	0.000	0.000	0.000	0.000
278	A	281	NME	0	0.048	0.035	9.210	0.801	0.801	0.000	0.000	0.000	0.000
279	A	283	ACE	0	0.038	0.012	6.646	0.200	0.200	0.000	0.000	0.000	0.000
280	A	284	SER	0	-0.029	-0.023	6.850	-2.993	-2.993	0.000	0.000	0.000	0.000
281	A	285	ALA	0	0.053	0.017	9.164	1.810	1.810	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.018	-0.008	11.215	1.548	1.548	0.000	0.000	0.000	0.000
283	A	287	LEU	0	-0.012	-0.006	11.034	-1.084	-1.084	0.000	0.000	0.000	0.000
284	A	288	GLU	-1	-0.846	-0.924	6.670	-29.492	-29.492	0.000	0.000	0.000	0.000
285	A	289	ASP	-1	-0.735	-0.824	10.063	-17.840	-17.840	0.000	0.000	0.000	0.000
286	A	290	GLU	-1	-0.781	-0.865	9.530	-20.633	-20.633	0.000	0.000	0.000	0.000
287	A	291	PHE	0	-0.011	-0.002	3.119	-3.202	-2.685	0.018	-0.095	-0.440	-0.001
288	A	292	THR	0	-0.060	-0.043	9.213	1.814	1.814	0.000	0.000	0.000	0.000
289	A	293	PRO	0	0.020	-0.018	11.555	-0.723	-0.723	0.000	0.000	0.000	0.000
290	A	294	PHE	0	-0.058	-0.022	13.674	0.434	0.434	0.000	0.000	0.000	0.000
291	A	295	ASP	-1	-0.769	-0.856	8.867	-21.899	-21.899	0.000	0.000	0.000	0.000
292	A	296	VAL	0	-0.108	-0.044	8.661	-1.303	-1.303	0.000	0.000	0.000	0.000
293	A	297	VAL	-1	-0.956	-0.963	9.757	-19.571	-19.571	0.000	0.000	0.000	0.000
294	A	302	HOH	0	-0.001	-0.012	16.909	-0.041	-0.041	0.000	0.000	0.000	0.000
295	A	304	HOH	0	-0.019	-0.024	38.711	-0.060	-0.060	0.000	0.000	0.000	0.000
296	A	307	HOH	0	0.001	-0.009	27.879	-0.088	-0.088	0.000	0.000	0.000	0.000
297	A	310	HOH	0	-0.024	-0.031	40.377	-0.107	-0.107	0.000	0.000	0.000	0.000
298	A	314	HOH	0	-0.013	-0.017	12.394	-0.634	-0.634	0.000	0.000	0.000	0.000
299	A	315	HOH	0	-0.035	-0.034	31.651	-0.091	-0.091	0.000	0.000	0.000	0.000
300	A	317	HOH	0	-0.060	-0.053	23.106	-0.057	-0.057	0.000	0.000	0.000	0.000
301	A	321	HOH	0	-0.014	-0.013	31.562	0.095	0.095	0.000	0.000	0.000	0.000
302	A	322	HOH	0	-0.030	-0.025	43.246	-0.063	-0.063	0.000	0.000	0.000	0.000
303	A	326	HOH	0	-0.012	-0.022	24.873	0.001	0.001	0.000	0.000	0.000	0.000
304	A	329	HOH	0	0.001	-0.010	24.790	0.146	0.146	0.000	0.000	0.000	0.000
305	A	333	HOH	0	-0.019	-0.028	24.360	-0.059	-0.059	0.000	0.000	0.000	0.000
306	A	334	HOH	0	-0.061	-0.048	16.976	0.088	0.088	0.000	0.000	0.000	0.000
307	A	337	HOH	0	-0.001	-0.016	34.105	-0.078	-0.078	0.000	0.000	0.000	0.000
308	A	338	HOH	0	-0.018	-0.033	19.576	0.119	0.119	0.000	0.000	0.000	0.000
309	A	339	HOH	0	-0.011	-0.030	30.942	0.095	0.095	0.000	0.000	0.000	0.000
310	A	341	HOH	0	-0.028	-0.027	38.993	0.053	0.053	0.000	0.000	0.000	0.000
311	A	343	HOH	0	-0.021	-0.029	24.575	0.155	0.155	0.000	0.000	0.000	0.000
312	A	344	HOH	0	-0.026	-0.027	37.724	0.080	0.080	0.000	0.000	0.000	0.000
313	A	345	HOH	0	-0.025	-0.025	15.719	0.262	0.262	0.000	0.000	0.000	0.000
314	A	346	HOH	0	-0.045	-0.045	31.348	0.033	0.033	0.000	0.000	0.000	0.000
315	A	347	HOH	0	-0.016	-0.018	28.394	-0.077	-0.077	0.000	0.000	0.000	0.000
316	A	351	HOH	0	-0.014	-0.036	9.962	-0.495	-0.495	0.000	0.000	0.000	0.000
317	A	355	HOH	0	-0.003	-0.008	18.955	-0.277	-0.277	0.000	0.000	0.000	0.000
318	A	357	HOH	0	-0.028	-0.027	16.166	0.383	0.383	0.000	0.000	0.000	0.000
319	A	361	HOH	0	-0.025	-0.024	33.005	-0.088	-0.088	0.000	0.000	0.000	0.000
320	A	363	HOH	0	-0.034	-0.037	14.089	0.098	0.098	0.000	0.000	0.000	0.000
321	A	365	HOH	0	0.027	0.019	30.206	-0.030	-0.030	0.000	0.000	0.000	0.000
322	A	367	HOH	0	-0.010	-0.039	34.180	0.017	0.017	0.000	0.000	0.000	0.000
323	A	369	HOH	0	-0.005	-0.002	32.598	-0.072	-0.072	0.000	0.000	0.000	0.000
324	A	371	HOH	0	0.008	0.001	20.408	-0.278	-0.278	0.000	0.000	0.000	0.000
325	A	384	HOH	0	-0.038	-0.037	29.592	-0.074	-0.074	0.000	0.000	0.000	0.000
326	A	385	HOH	0	-0.021	-0.035	36.057	0.084	0.084	0.000	0.000	0.000	0.000
327	A	389	HOH	0	-0.004	-0.012	26.619	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	390	HOH	0	-0.025	-0.026	40.222	0.006	0.006	0.000	0.000	0.000	0.000
329	A	401	HOH	0	-0.032	-0.025	26.287	-0.056	-0.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ARG )