FMO DATABASE

FMODB ID: Z2JQN

Calculation Name: 7ME0-A-EM89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7ME0

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2021-05-07

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein 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	347
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-5257738.523437
FMO2-HF: Nuclear repulsion	5121659.031581
FMO2-HF: Total energy	-136079.491855
FMO2-MP2: Total energy	-136477.651809

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:ALA )

Summations of interaction energy for fragment #1(A:-1:ALA )

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.
-2.036	-0.61	-0.015	-0.603	-0.807	0.002

Interaction energy analysis for fragmet #1(A:-1:ALA )

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 : -0.019

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	1	SER	0	0.006	-0.008	3.801	-0.195	1.178	-0.014	-0.602	-0.756	0.002
4	A	2	LEU	0	0.051	0.027	5.850	0.219	0.219	0.000	0.000	0.000	0.000
5	A	3	GLU	-1	-0.819	-0.910	8.747	-0.874	-0.874	0.000	0.000	0.000	0.000
6	A	4	ASN	0	-0.029	-0.028	6.195	0.054	0.054	0.000	0.000	0.000	0.000
7	A	5	VAL	0	-0.001	0.001	8.139	0.230	0.230	0.000	0.000	0.000	0.000
8	A	6	ALA	0	0.010	0.005	10.321	0.132	0.132	0.000	0.000	0.000	0.000
9	A	7	PHE	0	0.004	0.016	10.753	0.093	0.093	0.000	0.000	0.000	0.000
10	A	8	ASN	0	-0.027	-0.016	8.776	0.221	0.221	0.000	0.000	0.000	0.000
11	A	9	VAL	0	0.006	0.008	12.577	0.078	0.078	0.000	0.000	0.000	0.000
12	A	10	VAL	0	-0.014	-0.002	15.626	0.048	0.048	0.000	0.000	0.000	0.000
13	A	11	ASN	0	-0.088	-0.053	14.962	0.068	0.068	0.000	0.000	0.000	0.000
14	A	12	LYS	1	0.802	0.892	14.571	0.292	0.292	0.000	0.000	0.000	0.000
15	A	13	GLY	0	-0.002	0.023	17.248	0.031	0.031	0.000	0.000	0.000	0.000
16	A	14	HIS	0	-0.087	-0.061	14.839	0.033	0.033	0.000	0.000	0.000	0.000
17	A	15	PHE	0	0.002	-0.013	6.201	0.019	0.019	0.000	0.000	0.000	0.000
18	A	16	ASP	-1	-0.839	-0.916	11.432	-0.155	-0.155	0.000	0.000	0.000	0.000
19	A	17	GLY	0	-0.011	0.015	7.393	0.044	0.044	0.000	0.000	0.000	0.000
20	A	18	GLN	0	-0.055	-0.030	8.262	0.069	0.069	0.000	0.000	0.000	0.000
21	A	19	GLN	0	0.010	0.002	4.654	-0.271	-0.218	-0.001	-0.001	-0.051	0.000
22	A	20	GLY	0	0.045	0.021	7.934	0.210	0.210	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.915	-0.957	6.883	-1.696	-1.696	0.000	0.000	0.000	0.000
24	A	22	VAL	0	-0.001	-0.004	10.486	0.124	0.124	0.000	0.000	0.000	0.000
25	A	23	PRO	0	-0.005	-0.005	13.467	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	24	VAL	0	0.015	0.011	13.744	0.025	0.025	0.000	0.000	0.000	0.000
27	A	25	SER	0	-0.019	-0.006	16.347	0.006	0.006	0.000	0.000	0.000	0.000
28	A	26	ILE	0	-0.012	-0.004	15.398	0.005	0.005	0.000	0.000	0.000	0.000
29	A	27	ILE	0	-0.003	-0.007	19.571	0.013	0.013	0.000	0.000	0.000	0.000
30	A	28	ASN	0	-0.024	-0.018	23.281	0.003	0.003	0.000	0.000	0.000	0.000
31	A	29	ASN	0	0.049	0.026	22.384	0.002	0.002	0.000	0.000	0.000	0.000
32	A	30	THR	0	0.049	0.047	22.529	0.006	0.006	0.000	0.000	0.000	0.000
33	A	31	VAL	0	-0.049	-0.016	16.522	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	32	TYR	0	0.009	0.003	19.617	0.004	0.004	0.000	0.000	0.000	0.000
35	A	33	THR	0	-0.009	-0.011	17.187	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	34	LYS	1	0.794	0.899	19.192	0.214	0.214	0.000	0.000	0.000	0.000
37	A	35	VAL	0	0.010	0.007	20.432	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	36	ASP	-1	-0.889	-0.954	22.880	-0.165	-0.165	0.000	0.000	0.000	0.000
39	A	37	GLY	0	-0.032	-0.018	24.252	0.014	0.014	0.000	0.000	0.000	0.000
40	A	38	VAL	0	-0.019	-0.011	25.796	0.011	0.011	0.000	0.000	0.000	0.000
41	A	39	ASP	-1	-0.882	-0.933	23.106	-0.192	-0.192	0.000	0.000	0.000	0.000
42	A	40	VAL	0	-0.003	-0.002	22.906	0.018	0.018	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.871	-0.948	22.239	-0.122	-0.122	0.000	0.000	0.000	0.000
44	A	42	LEU	0	-0.058	-0.036	17.225	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	43	PHE	0	0.001	-0.015	19.460	0.007	0.007	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.782	-0.867	21.397	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	45	ASN	0	-0.067	-0.043	21.428	0.011	0.011	0.000	0.000	0.000	0.000
48	A	46	LYS	1	0.861	0.931	23.280	0.051	0.051	0.000	0.000	0.000	0.000
49	A	47	THR	0	-0.052	-0.022	22.247	0.016	0.016	0.000	0.000	0.000	0.000
50	A	48	THR	0	-0.010	-0.015	24.927	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	49	LEU	0	-0.021	0.000	18.809	0.011	0.011	0.000	0.000	0.000	0.000
52	A	50	PRO	0	0.035	0.010	17.478	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	51	VAL	0	0.055	0.036	18.199	0.000	0.000	0.000	0.000	0.000	0.000
54	A	52	ASN	0	0.026	0.003	12.397	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	53	VAL	0	0.006	0.006	14.149	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	54	ALA	0	0.008	0.008	15.211	0.004	0.004	0.000	0.000	0.000	0.000
57	A	55	PHE	0	0.027	0.018	13.746	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.821	-0.903	9.610	0.190	0.190	0.000	0.000	0.000	0.000
59	A	57	LEU	0	-0.016	-0.023	13.264	0.003	0.003	0.000	0.000	0.000	0.000
60	A	58	TRP	0	0.061	0.029	15.339	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	59	ALA	0	-0.017	-0.003	13.392	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	60	LYS	1	0.756	0.849	7.753	-0.147	-0.147	0.000	0.000	0.000	0.000
63	A	61	ARG	1	0.827	0.937	14.067	0.152	0.152	0.000	0.000	0.000	0.000
64	A	62	ASN	0	-0.022	-0.021	17.428	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	63	ILE	0	0.036	0.026	18.473	0.000	0.000	0.000	0.000	0.000	0.000
66	A	64	LYS	1	0.835	0.922	20.511	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	65	PRO	0	0.010	0.002	23.092	0.004	0.004	0.000	0.000	0.000	0.000
68	A	66	VAL	0	0.004	0.014	23.095	0.010	0.010	0.000	0.000	0.000	0.000
69	A	67	PRO	0	0.008	0.006	26.464	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	68	GLU	-1	-0.750	-0.827	28.058	0.008	0.008	0.000	0.000	0.000	0.000
71	A	69	VAL	0	0.035	0.004	26.658	0.005	0.005	0.000	0.000	0.000	0.000
72	A	70	LYS	1	0.881	0.938	29.245	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	71	ILE	0	-0.010	0.003	31.733	0.003	0.003	0.000	0.000	0.000	0.000
74	A	72	LEU	0	-0.014	-0.013	25.785	0.005	0.005	0.000	0.000	0.000	0.000
75	A	73	ASN	0	0.014	0.003	29.684	0.010	0.010	0.000	0.000	0.000	0.000
76	A	74	ASN	0	-0.059	-0.024	31.553	0.004	0.004	0.000	0.000	0.000	0.000
77	A	75	LEU	0	-0.041	-0.012	31.651	0.002	0.002	0.000	0.000	0.000	0.000
78	A	76	GLY	0	-0.014	0.005	31.637	0.004	0.004	0.000	0.000	0.000	0.000
79	A	77	VAL	0	-0.049	-0.028	25.372	0.007	0.007	0.000	0.000	0.000	0.000
80	A	78	ASP	-1	-0.822	-0.897	25.676	0.103	0.103	0.000	0.000	0.000	0.000
81	A	79	ILE	0	-0.055	-0.029	19.003	0.007	0.007	0.000	0.000	0.000	0.000
82	A	80	ALA	0	0.023	0.020	19.706	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	81	ALA	0	-0.010	-0.004	18.233	0.029	0.029	0.000	0.000	0.000	0.000
84	A	82	ASN	0	-0.082	-0.041	12.975	-0.044	-0.044	0.000	0.000	0.000	0.000
85	A	83	THR	0	0.015	0.003	14.936	-0.031	-0.031	0.000	0.000	0.000	0.000
86	A	84	VAL	0	0.054	0.035	15.047	0.023	0.023	0.000	0.000	0.000	0.000
87	A	85	ILE	0	-0.007	0.002	17.756	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	86	TRP	0	0.024	0.008	19.104	0.008	0.008	0.000	0.000	0.000	0.000
89	A	87	ASP	-1	-0.807	-0.900	22.497	0.019	0.019	0.000	0.000	0.000	0.000
90	A	88	TYR	0	0.044	0.007	22.960	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.843	0.929	27.702	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	90	ARG	1	0.824	0.888	25.592	-0.037	-0.037	0.000	0.000	0.000	0.000
93	A	91	ASP	-1	-0.892	-0.932	25.611	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	92	ALA	0	0.010	-0.010	23.348	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	93	PRO	0	-0.006	0.013	19.765	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	94	ALA	0	-0.013	-0.018	21.912	0.002	0.002	0.000	0.000	0.000	0.000
97	A	95	HIS	0	-0.013	0.005	21.464	0.006	0.006	0.000	0.000	0.000	0.000
98	A	96	ILE	0	0.007	0.007	21.265	0.001	0.001	0.000	0.000	0.000	0.000
99	A	97	SER	0	0.003	0.002	18.864	0.008	0.008	0.000	0.000	0.000	0.000
100	A	98	THR	0	0.008	-0.016	14.155	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	99	ILE	0	0.010	-0.005	15.384	0.030	0.030	0.000	0.000	0.000	0.000
102	A	100	GLY	0	-0.032	-0.028	11.181	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	101	VAL	0	-0.057	-0.026	10.690	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	102	CYS	0	0.014	0.018	9.386	0.042	0.042	0.000	0.000	0.000	0.000
105	A	103	SER	0	-0.023	-0.010	8.452	-0.051	-0.051	0.000	0.000	0.000	0.000
106	A	104	MET	0	-0.018	-0.024	10.484	-0.047	-0.047	0.000	0.000	0.000	0.000
107	A	105	THR	0	0.032	-0.002	13.551	-0.062	-0.062	0.000	0.000	0.000	0.000
108	A	106	ASP	-1	-0.833	-0.854	11.289	0.588	0.588	0.000	0.000	0.000	0.000
109	A	107	ILE	0	0.029	0.018	14.566	0.008	0.008	0.000	0.000	0.000	0.000
110	A	108	ALA	0	-0.008	-0.003	15.779	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	109	LYS	1	0.814	0.885	8.710	-0.992	-0.992	0.000	0.000	0.000	0.000
112	A	110	LYS	1	0.924	0.955	13.230	-0.426	-0.426	0.000	0.000	0.000	0.000
113	A	111	PRO	0	0.082	0.024	16.159	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	112	THR	0	-0.028	-0.011	19.455	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.842	-0.907	15.952	0.433	0.433	0.000	0.000	0.000	0.000
116	A	114	THR	0	0.033	-0.006	20.729	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	115	ILE	0	0.002	0.006	19.938	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	116	CYS	0	0.001	0.000	19.490	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	117	ALA	0	-0.010	0.023	22.937	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	118	PRO	0	-0.040	-0.040	26.140	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	119	LEU	0	-0.005	0.016	23.105	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	120	THR	0	-0.017	-0.008	26.730	0.000	0.000	0.000	0.000	0.000	0.000
123	A	121	VAL	0	-0.024	-0.011	21.517	0.002	0.002	0.000	0.000	0.000	0.000
124	A	122	PHE	0	0.008	-0.001	22.313	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	123	PHE	0	0.015	-0.014	21.537	0.015	0.015	0.000	0.000	0.000	0.000
126	A	124	ASP	-1	-0.697	-0.841	21.580	0.034	0.034	0.000	0.000	0.000	0.000
127	A	125	GLY	0	-0.014	-0.026	22.870	0.005	0.005	0.000	0.000	0.000	0.000
128	A	126	ARG	1	0.705	0.821	23.747	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	127	VAL	0	-0.042	-0.009	17.832	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	128	ASP	-1	-0.897	-0.942	19.388	0.097	0.097	0.000	0.000	0.000	0.000
131	A	129	GLY	0	0.035	0.007	19.906	0.016	0.016	0.000	0.000	0.000	0.000
132	A	130	GLN	0	0.009	0.000	17.980	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	131	VAL	0	0.028	0.016	22.429	0.000	0.000	0.000	0.000	0.000	0.000
134	A	132	ASP	-1	-0.895	-0.956	24.704	0.093	0.093	0.000	0.000	0.000	0.000
135	A	133	LEU	0	-0.013	0.004	19.112	0.005	0.005	0.000	0.000	0.000	0.000
136	A	134	PHE	0	0.011	0.011	23.745	0.001	0.001	0.000	0.000	0.000	0.000
137	A	135	ARG	1	0.829	0.909	26.487	-0.077	-0.077	0.000	0.000	0.000	0.000
138	A	136	ASN	0	-0.068	-0.052	25.759	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	137	ALA	0	-0.008	0.030	25.296	0.005	0.005	0.000	0.000	0.000	0.000
140	A	138	ARG	1	0.831	0.912	27.022	-0.110	-0.110	0.000	0.000	0.000	0.000
141	A	139	ASN	0	0.032	0.026	28.284	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	140	GLY	0	0.046	0.022	27.261	0.012	0.012	0.000	0.000	0.000	0.000
143	A	141	VAL	0	-0.007	-0.009	27.158	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	142	LEU	0	-0.053	-0.015	26.259	0.007	0.007	0.000	0.000	0.000	0.000
145	A	143	ILE	0	0.033	0.026	26.106	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	144	THR	0	-0.016	-0.018	27.532	0.005	0.005	0.000	0.000	0.000	0.000
147	A	145	GLU	-1	-0.808	-0.920	28.557	0.013	0.013	0.000	0.000	0.000	0.000
148	A	146	GLY	0	-0.014	-0.001	31.178	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	147	SER	0	0.005	0.020	33.784	0.001	0.001	0.000	0.000	0.000	0.000
150	A	148	VAL	0	0.030	0.017	30.465	0.001	0.001	0.000	0.000	0.000	0.000
151	A	149	LYS	1	0.959	0.966	33.602	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	150	GLY	0	0.012	-0.002	35.272	0.004	0.004	0.000	0.000	0.000	0.000
153	A	151	LEU	0	-0.014	0.009	32.733	0.002	0.002	0.000	0.000	0.000	0.000
154	A	152	GLN	0	0.020	0.007	36.939	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	153	PRO	0	-0.031	-0.006	36.321	0.002	0.002	0.000	0.000	0.000	0.000
156	A	154	SER	0	0.036	0.040	36.449	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	155	VAL	0	0.016	0.007	36.456	0.001	0.001	0.000	0.000	0.000	0.000
158	A	156	GLY	0	0.045	0.022	35.442	0.000	0.000	0.000	0.000	0.000	0.000
159	A	157	PRO	0	-0.004	-0.002	34.638	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	158	LYS	1	0.908	0.947	36.077	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	159	GLN	0	-0.025	0.000	35.097	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	160	ALA	0	-0.011	-0.004	29.778	0.004	0.004	0.000	0.000	0.000	0.000
163	A	161	SER	0	-0.004	-0.005	27.974	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	162	LEU	0	0.014	-0.004	25.188	0.004	0.004	0.000	0.000	0.000	0.000
165	A	163	ASN	0	-0.012	-0.018	22.873	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	164	GLY	0	0.042	0.018	25.220	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	165	VAL	0	-0.013	0.009	27.822	0.002	0.002	0.000	0.000	0.000	0.000
168	A	166	THR	0	-0.066	-0.053	30.629	0.001	0.001	0.000	0.000	0.000	0.000
169	A	167	LEU	0	-0.011	0.000	30.846	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	168	ILE	0	-0.002	-0.013	33.866	0.003	0.003	0.000	0.000	0.000	0.000
171	A	169	GLY	0	-0.029	-0.014	33.369	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	170	GLU	-1	-0.934	-0.961	34.281	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	171	ALA	0	-0.033	-0.026	32.336	0.001	0.001	0.000	0.000	0.000	0.000
174	A	172	VAL	0	-0.028	-0.016	27.726	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	173	LYS	1	0.942	0.979	30.517	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	174	THR	0	0.026	0.003	30.229	0.000	0.000	0.000	0.000	0.000	0.000
177	A	175	GLN	0	-0.006	0.035	32.138	0.000	0.000	0.000	0.000	0.000	0.000
178	A	176	PHE	0	-0.028	-0.018	28.547	0.002	0.002	0.000	0.000	0.000	0.000
179	A	177	ASN	0	-0.036	-0.028	32.615	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	178	TYR	0	0.041	0.004	31.150	0.005	0.005	0.000	0.000	0.000	0.000
181	A	179	TYR	0	-0.003	-0.007	31.519	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	180	LYS	1	0.932	0.949	31.480	-0.063	-0.063	0.000	0.000	0.000	0.000
183	A	181	LYS	1	0.800	0.926	30.426	-0.099	-0.099	0.000	0.000	0.000	0.000
184	A	182	VAL	0	0.057	0.020	32.004	0.004	0.004	0.000	0.000	0.000	0.000
185	A	183	ASP	-1	-0.827	-0.913	33.110	0.087	0.087	0.000	0.000	0.000	0.000
186	A	184	GLY	0	-0.051	-0.029	32.587	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	185	VAL	0	-0.061	-0.022	33.568	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	186	VAL	0	-0.029	-0.024	34.258	0.001	0.001	0.000	0.000	0.000	0.000
189	A	187	GLN	0	-0.022	-0.016	35.947	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	188	GLN	0	-0.024	-0.021	37.933	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	189	LEU	0	-0.045	-0.017	35.351	0.000	0.000	0.000	0.000	0.000	0.000
192	A	190	PRO	0	0.014	0.009	39.551	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	191	GLU	-1	-0.908	-0.953	41.831	0.025	0.025	0.000	0.000	0.000	0.000
194	A	192	THR	0	-0.038	-0.035	39.948	0.001	0.001	0.000	0.000	0.000	0.000
195	A	193	TYR	0	-0.002	-0.007	43.464	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	194	PHE	0	0.005	0.003	37.678	0.002	0.002	0.000	0.000	0.000	0.000
197	A	195	THR	0	-0.043	-0.044	39.347	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	196	GLN	0	-0.027	-0.006	39.569	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	197	SER	0	-0.070	-0.074	35.882	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	198	ARG	1	0.750	0.865	37.861	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	199	ASN	0	0.003	-0.017	38.601	0.001	0.001	0.000	0.000	0.000	0.000
202	A	200	LEU	0	0.005	0.009	40.638	0.000	0.000	0.000	0.000	0.000	0.000
203	A	201	GLN	0	0.041	0.027	39.732	0.002	0.002	0.000	0.000	0.000	0.000
204	A	202	GLU	-1	-0.925	-0.958	38.920	-0.020	-0.020	0.000	0.000	0.000	0.000
205	A	203	PHE	0	0.018	0.012	42.801	0.000	0.000	0.000	0.000	0.000	0.000
206	A	204	LYS	1	0.855	0.922	42.533	0.014	0.014	0.000	0.000	0.000	0.000
207	A	205	PRO	0	-0.013	0.003	45.502	0.001	0.001	0.000	0.000	0.000	0.000
208	A	206	ARG	1	0.844	0.906	39.290	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	207	SER	0	-0.016	-0.041	46.825	0.001	0.001	0.000	0.000	0.000	0.000
210	A	208	GLN	0	0.021	-0.004	50.242	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	209	MET	0	0.007	0.028	53.579	0.000	0.000	0.000	0.000	0.000	0.000
212	A	210	GLU	-1	-0.724	-0.855	48.060	0.001	0.001	0.000	0.000	0.000	0.000
213	A	211	ILE	0	-0.009	-0.008	51.245	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	212	ASP	-1	-0.742	-0.826	53.544	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	213	PHE	0	-0.036	-0.010	53.354	0.000	0.000	0.000	0.000	0.000	0.000
216	A	214	LEU	0	-0.076	-0.046	49.904	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	215	GLU	-1	-1.013	-1.011	54.584	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	216	LEU	0	-0.053	-0.016	57.544	0.000	0.000	0.000	0.000	0.000	0.000
219	A	217	ALA	0	-0.021	-0.003	59.865	0.000	0.000	0.000	0.000	0.000	0.000
220	A	218	MET	0	-0.034	-0.018	60.829	0.001	0.001	0.000	0.000	0.000	0.000
221	A	219	ASP	-1	-0.872	-0.953	62.221	0.000	0.000	0.000	0.000	0.000	0.000
222	A	220	GLU	-1	-0.821	-0.906	63.812	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	221	PHE	0	-0.043	-0.032	56.540	0.001	0.001	0.000	0.000	0.000	0.000
224	A	222	ILE	0	-0.028	-0.012	61.102	0.001	0.001	0.000	0.000	0.000	0.000
225	A	223	GLU	-1	-0.926	-0.952	63.254	0.001	0.001	0.000	0.000	0.000	0.000
226	A	224	ARG	1	0.867	0.938	60.699	0.001	0.001	0.000	0.000	0.000	0.000
227	A	225	TYR	0	-0.056	-0.063	58.178	0.001	0.001	0.000	0.000	0.000	0.000
228	A	226	LYS	1	0.759	0.859	61.887	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	227	LEU	0	-0.020	-0.011	58.620	0.001	0.001	0.000	0.000	0.000	0.000
230	A	228	GLU	-1	-0.774	-0.886	62.599	0.004	0.004	0.000	0.000	0.000	0.000
231	A	229	GLY	0	-0.006	0.006	65.202	0.000	0.000	0.000	0.000	0.000	0.000
232	A	230	TYR	0	0.015	-0.018	59.815	0.000	0.000	0.000	0.000	0.000	0.000
233	A	231	ALA	0	0.056	0.039	59.809	0.000	0.000	0.000	0.000	0.000	0.000
234	A	232	PHE	0	0.067	0.021	55.088	0.000	0.000	0.000	0.000	0.000	0.000
235	A	233	GLU	-1	-0.847	-0.936	58.459	0.003	0.003	0.000	0.000	0.000	0.000
236	A	234	HIS	0	-0.040	-0.018	59.078	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	235	ILE	0	-0.022	-0.014	54.336	0.000	0.000	0.000	0.000	0.000	0.000
238	A	236	VAL	0	-0.059	-0.032	53.085	0.000	0.000	0.000	0.000	0.000	0.000
239	A	237	TYR	0	0.025	0.000	54.261	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	238	GLY	0	-0.007	0.023	56.122	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	239	ASP	-1	-0.823	-0.880	56.868	0.001	0.001	0.000	0.000	0.000	0.000
242	A	240	PHE	0	0.013	-0.006	54.774	0.000	0.000	0.000	0.000	0.000	0.000
243	A	241	SER	0	-0.055	-0.056	60.001	0.000	0.000	0.000	0.000	0.000	0.000
244	A	242	HIS	1	0.837	0.914	61.983	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	243	SER	0	0.047	0.030	60.753	0.000	0.000	0.000	0.000	0.000	0.000
246	A	244	GLN	0	0.004	0.005	55.349	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	245	LEU	0	0.003	0.003	53.293	0.000	0.000	0.000	0.000	0.000	0.000
248	A	246	GLY	0	-0.005	-0.014	56.452	0.001	0.001	0.000	0.000	0.000	0.000
249	A	247	GLY	0	0.005	-0.010	55.422	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	248	LEU	0	-0.022	-0.011	51.525	0.000	0.000	0.000	0.000	0.000	0.000
251	A	249	HIS	0	-0.012	-0.010	49.853	0.000	0.000	0.000	0.000	0.000	0.000
252	A	250	LEU	0	0.011	0.008	48.445	0.001	0.001	0.000	0.000	0.000	0.000
253	A	251	LEU	0	0.002	0.004	42.820	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	252	ILE	0	0.021	0.012	47.017	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	253	GLY	0	0.040	0.027	49.318	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	254	LEU	0	-0.019	-0.002	47.652	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	255	ALA	0	0.048	0.011	47.496	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	256	LYS	1	0.858	0.938	49.298	0.003	0.003	0.000	0.000	0.000	0.000
259	A	257	ARG	1	0.839	0.906	52.822	0.003	0.003	0.000	0.000	0.000	0.000
260	A	258	PHE	0	0.025	0.001	46.782	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	259	LYS	1	0.845	0.935	51.094	0.006	0.006	0.000	0.000	0.000	0.000
262	A	260	GLU	-1	-0.923	-0.943	52.577	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	261	SER	0	0.010	-0.013	54.554	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	262	PRO	0	-0.034	-0.001	49.834	0.001	0.001	0.000	0.000	0.000	0.000
265	A	263	PHE	0	-0.050	-0.027	48.127	0.000	0.000	0.000	0.000	0.000	0.000
266	A	264	GLU	-1	-0.905	-0.944	46.825	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	265	LEU	0	-0.046	-0.027	44.103	0.002	0.002	0.000	0.000	0.000	0.000
268	A	266	GLU	-1	-0.890	-0.944	42.990	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	267	ASP	-1	-0.813	-0.914	38.787	0.007	0.007	0.000	0.000	0.000	0.000
270	A	268	PHE	0	0.015	0.007	39.299	0.000	0.000	0.000	0.000	0.000	0.000
271	A	269	ILE	0	-0.057	-0.023	36.662	0.002	0.002	0.000	0.000	0.000	0.000
272	A	270	PRO	0	0.025	0.021	34.282	0.002	0.002	0.000	0.000	0.000	0.000
273	A	271	MET	0	-0.019	-0.017	32.683	0.002	0.002	0.000	0.000	0.000	0.000
274	A	272	ASP	-1	-0.796	-0.901	31.875	0.013	0.013	0.000	0.000	0.000	0.000
275	A	273	SER	0	-0.037	-0.043	33.855	0.006	0.006	0.000	0.000	0.000	0.000
276	A	274	THR	0	-0.001	-0.011	36.726	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	275	VAL	0	-0.027	-0.012	39.327	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	276	LYS	1	0.792	0.910	36.886	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	277	ASN	0	0.027	0.005	41.738	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	278	TYR	0	-0.010	-0.002	39.948	0.000	0.000	0.000	0.000	0.000	0.000
281	A	279	PHE	0	0.088	0.037	45.158	0.001	0.001	0.000	0.000	0.000	0.000
282	A	280	ILE	0	-0.022	-0.004	47.519	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	281	THR	0	-0.001	-0.009	49.684	0.001	0.001	0.000	0.000	0.000	0.000
284	A	282	ASP	-1	-0.758	-0.859	52.036	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	283	ALA	0	0.017	0.004	53.344	0.000	0.000	0.000	0.000	0.000	0.000
286	A	284	GLN	0	-0.089	-0.024	55.313	0.000	0.000	0.000	0.000	0.000	0.000
287	A	285	THR	0	-0.032	-0.059	58.435	0.000	0.000	0.000	0.000	0.000	0.000
288	A	286	GLY	0	-0.010	0.002	57.700	0.000	0.000	0.000	0.000	0.000	0.000
289	A	287	SER	0	-0.062	-0.026	57.741	0.001	0.001	0.000	0.000	0.000	0.000
290	A	288	SER	0	0.000	-0.009	53.539	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	289	LYS	1	0.872	0.952	51.782	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	290	CYS	0	-0.046	-0.015	50.201	0.000	0.000	0.000	0.000	0.000	0.000
293	A	291	VAL	0	0.012	0.004	46.608	0.000	0.000	0.000	0.000	0.000	0.000
294	A	292	CYS	0	-0.065	-0.007	47.834	0.000	0.000	0.000	0.000	0.000	0.000
295	A	293	SER	0	0.039	0.022	46.230	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	294	VAL	0	-0.019	-0.003	44.855	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	295	ILE	0	0.016	0.012	43.306	0.001	0.001	0.000	0.000	0.000	0.000
298	A	296	ASP	-1	-0.770	-0.890	42.014	0.002	0.002	0.000	0.000	0.000	0.000
299	A	297	LEU	0	0.017	0.007	43.234	0.001	0.001	0.000	0.000	0.000	0.000
300	A	298	LEU	0	-0.015	-0.001	45.697	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	299	LEU	0	-0.009	-0.005	47.247	0.001	0.001	0.000	0.000	0.000	0.000
302	A	300	ASP	-1	-0.774	-0.881	50.714	0.005	0.005	0.000	0.000	0.000	0.000
303	A	301	ASP	-1	-0.835	-0.920	46.417	0.012	0.012	0.000	0.000	0.000	0.000
304	A	302	PHE	0	-0.029	-0.015	50.014	0.001	0.001	0.000	0.000	0.000	0.000
305	A	303	VAL	0	-0.004	-0.006	51.360	0.000	0.000	0.000	0.000	0.000	0.000
306	A	304	GLU	-1	-0.884	-0.915	51.715	0.014	0.014	0.000	0.000	0.000	0.000
307	A	305	ILE	0	-0.008	-0.002	48.570	0.001	0.001	0.000	0.000	0.000	0.000
308	A	306	ILE	0	-0.056	-0.023	53.237	0.001	0.001	0.000	0.000	0.000	0.000
309	A	307	LYS	1	0.854	0.925	56.146	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	308	SER	0	-0.069	-0.013	55.173	0.000	0.000	0.000	0.000	0.000	0.000
311	A	309	GLN	0	-0.054	-0.024	54.297	0.002	0.002	0.000	0.000	0.000	0.000
312	A	310	ASP	-1	-0.855	-0.930	58.439	0.013	0.013	0.000	0.000	0.000	0.000
313	A	311	LEU	0	0.014	-0.001	61.511	0.000	0.000	0.000	0.000	0.000	0.000
314	A	312	SER	0	0.028	0.004	63.701	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	313	VAL	0	-0.086	-0.028	60.705	0.000	0.000	0.000	0.000	0.000	0.000
316	A	314	VAL	0	0.046	0.033	64.165	0.000	0.000	0.000	0.000	0.000	0.000
317	A	315	SER	0	0.001	-0.025	60.222	0.000	0.000	0.000	0.000	0.000	0.000
318	A	316	LYS	1	0.816	0.935	57.044	-0.015	-0.015	0.000	0.000	0.000	0.000
319	A	317	VAL	0	0.000	-0.010	51.468	0.000	0.000	0.000	0.000	0.000	0.000
320	A	318	VAL	0	-0.026	-0.009	52.075	0.001	0.001	0.000	0.000	0.000	0.000
321	A	319	LYS	1	0.885	0.957	48.144	-0.027	-0.027	0.000	0.000	0.000	0.000
322	A	320	VAL	0	0.048	0.027	47.122	0.000	0.000	0.000	0.000	0.000	0.000
323	A	321	THR	0	0.002	-0.013	42.553	0.000	0.000	0.000	0.000	0.000	0.000
324	A	322	ILE	0	-0.003	-0.009	41.744	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	323	ASP	-1	-0.787	-0.859	37.337	0.022	0.022	0.000	0.000	0.000	0.000
326	A	324	TYR	0	-0.026	-0.032	35.248	0.003	0.003	0.000	0.000	0.000	0.000
327	A	325	THR	0	0.018	0.006	38.414	0.004	0.004	0.000	0.000	0.000	0.000
328	A	326	GLU	-1	-0.853	-0.892	40.327	0.027	0.027	0.000	0.000	0.000	0.000
329	A	327	ILE	0	-0.021	-0.009	41.593	0.000	0.000	0.000	0.000	0.000	0.000
330	A	328	SER	0	-0.026	-0.023	45.316	0.000	0.000	0.000	0.000	0.000	0.000
331	A	329	PHE	0	0.039	0.019	47.524	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	330	MET	0	-0.047	-0.002	51.263	0.001	0.001	0.000	0.000	0.000	0.000
333	A	331	LEU	0	-0.008	0.000	54.441	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	332	TRP	0	-0.019	-0.015	57.359	0.000	0.000	0.000	0.000	0.000	0.000
335	A	333	CYS	0	-0.057	-0.011	60.778	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	334	LYS	1	0.831	0.899	63.781	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	335	ASP	-1	-0.882	-0.925	67.458	0.007	0.007	0.000	0.000	0.000	0.000
338	A	336	GLY	0	-0.013	0.004	67.642	0.000	0.000	0.000	0.000	0.000	0.000
339	A	337	HIS	0	0.004	0.006	65.569	0.000	0.000	0.000	0.000	0.000	0.000
340	A	338	VAL	0	0.012	0.000	59.194	0.000	0.000	0.000	0.000	0.000	0.000
341	A	339	GLU	-1	-0.900	-0.968	62.426	0.007	0.007	0.000	0.000	0.000	0.000
342	A	340	THR	0	-0.034	-0.037	57.092	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	341	PHE	0	0.046	0.003	52.989	0.001	0.001	0.000	0.000	0.000	0.000
344	A	342	TYR	0	0.008	0.027	51.782	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	343	PRO	0	0.013	0.007	47.139	0.001	0.001	0.000	0.000	0.000	0.000
346	A	344	LYS	1	0.813	0.881	48.748	-0.022	-0.022	0.000	0.000	0.000	0.000
347	A	345	LEU	-1	-0.848	-0.908	46.527	0.021	0.021	0.000	0.000	0.000	0.000

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