FMO DATABASE

FMODB ID: 6325Z

Calculation Name: 7C2Q-A-Xray170

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7C2Q

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-11-02

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	OptH
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	346
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4138327.865939
FMO2-HF: Nuclear repulsion	4018292.424984
FMO2-HF: Total energy	-120035.440955
FMO2-MP2: Total energy	-120372.607904

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:3:PHE )

Summations of interaction energy for fragment #1(A:3:PHE )

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.
-13.31	-4.459	2.946	-3.377	-8.419	-0.002

Interaction energy analysis for fragmet #1(A:3:PHE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.001

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	5	LYS	1	0.955	0.986	3.805	-0.755	1.321	-0.025	-0.968	-1.083	0.005
4	A	6	MET	0	-0.027	-0.013	5.283	0.106	0.106	0.000	0.000	0.000	0.000
5	A	7	ALA	0	-0.002	0.017	8.257	-0.292	-0.292	0.000	0.000	0.000	0.000
6	A	8	PHE	0	0.040	0.003	11.824	0.138	0.138	0.000	0.000	0.000	0.000
7	A	9	PRO	0	0.005	-0.009	13.895	0.023	0.023	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.005	-0.018	16.311	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.005	0.013	19.218	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.894	0.939	20.232	-0.094	-0.094	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.052	0.030	21.094	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.782	-0.869	21.669	0.175	0.175	0.000	0.000	0.000	0.000
13	A	15	GLY	0	-0.070	-0.019	25.180	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	16	CYS	0	-0.033	-0.010	27.049	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	17	MET	0	-0.042	0.027	26.198	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.016	-0.007	29.151	0.007	0.007	0.000	0.000	0.000	0.000
17	A	19	GLN	0	0.001	-0.001	32.020	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.008	-0.008	34.410	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	21	THR	0	0.001	-0.050	36.593	0.001	0.001	0.000	0.000	0.000	0.000
20	A	22	CYS	0	-0.044	-0.009	39.482	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.016	0.012	41.842	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.003	-0.015	42.628	0.002	0.002	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.037	0.002	37.055	0.003	0.003	0.000	0.000	0.000	0.000
24	A	26	THR	0	0.056	0.062	35.318	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.054	-0.007	31.847	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	28	ASN	0	-0.052	-0.028	28.604	0.013	0.013	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.029	0.002	30.881	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.011	-0.002	26.160	0.008	0.008	0.000	0.000	0.000	0.000
29	A	31	TRP	0	-0.020	-0.019	29.665	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.000	-0.001	27.492	0.005	0.005	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.814	-0.911	31.604	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.920	-0.946	34.525	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.014	-0.007	34.493	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.002	-0.003	33.447	0.002	0.002	0.000	0.000	0.000	0.000
35	A	37	TYR	0	-0.042	-0.040	30.306	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	38	CYS	0	0.016	0.004	31.233	0.006	0.006	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.009	0.008	29.855	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.861	0.923	32.481	0.060	0.060	0.000	0.000	0.000	0.000
39	A	41	HIS	0	-0.071	-0.042	31.476	0.005	0.005	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.036	0.022	35.780	0.003	0.003	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.050	-0.023	37.250	0.004	0.004	0.000	0.000	0.000	0.000
42	A	44	CYS	0	-0.059	-0.009	38.951	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.021	-0.048	40.355	0.003	0.003	0.000	0.000	0.000	0.000
44	A	46	SER	0	-0.006	0.004	39.836	0.001	0.001	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.892	-0.944	40.871	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.807	-0.892	42.285	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	49	MET	0	-0.025	-0.015	35.258	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	50	LEU	0	0.024	0.035	39.262	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.020	-0.011	41.361	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.030	0.057	39.060	0.002	0.002	0.000	0.000	0.000	0.000
51	A	53	ASN	0	0.023	0.003	42.141	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	54	TYR	0	0.026	-0.047	36.859	0.004	0.004	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.951	-0.965	42.204	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.838	-0.919	44.820	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.018	-0.017	42.755	0.003	0.003	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.021	-0.006	41.452	0.003	0.003	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.012	0.009	44.733	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.809	0.905	48.122	0.021	0.021	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.858	0.953	44.283	0.014	0.014	0.000	0.000	0.000	0.000
60	A	62	SER	0	0.039	-0.008	47.471	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	63	ASN	0	0.019	-0.001	45.362	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	64	HIS	0	0.026	0.027	45.250	0.001	0.001	0.000	0.000	0.000	0.000
63	A	65	ASN	0	-0.049	-0.013	45.880	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	PHE	0	-0.005	-0.003	40.488	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	LEU	0	0.004	0.021	41.338	0.001	0.001	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.043	0.019	36.636	0.000	0.000	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.004	0.002	37.525	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.048	0.026	34.789	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	GLY	0	-0.011	-0.016	34.444	0.004	0.004	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.043	-0.019	35.200	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.021	0.020	38.495	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	74	GLN	0	0.012	0.004	39.361	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.026	-0.015	36.767	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.970	0.992	41.325	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.034	0.017	40.768	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.068	-0.046	43.308	0.000	0.000	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.024	-0.021	43.598	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	80	HIS	0	-0.020	-0.003	41.180	0.000	0.000	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.014	0.002	40.055	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	82	MET	0	0.034	0.044	37.658	0.001	0.001	0.000	0.000	0.000	0.000
81	A	83	GLN	0	0.027	0.020	33.512	0.004	0.004	0.000	0.000	0.000	0.000
82	A	84	ASN	0	-0.039	-0.022	32.968	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	85	CYS	0	0.013	0.015	31.841	0.007	0.007	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.022	0.003	29.963	0.003	0.003	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.030	-0.021	33.208	0.000	0.000	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.926	0.959	34.277	0.053	0.053	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.008	-0.019	36.506	0.001	0.001	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.972	1.001	38.122	0.019	0.019	0.000	0.000	0.000	0.000
89	A	91	VAL	0	-0.011	-0.017	38.127	0.002	0.002	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.901	-0.946	40.952	0.008	0.008	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.033	-0.022	39.199	0.002	0.002	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.010	-0.008	36.897	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.040	-0.039	31.122	0.011	0.011	0.000	0.000	0.000	0.000
94	A	96	PRO	0	0.014	0.013	33.942	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.895	0.950	29.661	-0.073	-0.073	0.000	0.000	0.000	0.000
96	A	98	THR	0	0.033	0.025	29.116	0.002	0.002	0.000	0.000	0.000	0.000
97	A	99	PRO	0	-0.037	-0.002	24.732	0.002	0.002	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.918	0.936	22.981	0.035	0.035	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.040	-0.011	24.121	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.961	0.979	20.958	0.176	0.176	0.000	0.000	0.000	0.000
101	A	103	PHE	0	0.014	0.019	23.950	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.014	-0.012	19.742	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.865	0.927	22.384	0.166	0.166	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.045	-0.019	16.544	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.032	-0.002	17.992	0.044	0.044	0.000	0.000	0.000	0.000
106	A	108	PRO	0	0.008	-0.010	16.822	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.022	0.019	13.301	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	110	GLN	0	-0.030	-0.007	11.772	-0.171	-0.171	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.021	-0.043	8.269	0.108	0.108	0.000	0.000	0.000	0.000
110	A	112	PHE	0	-0.022	-0.022	11.574	0.050	0.050	0.000	0.000	0.000	0.000
111	A	113	SER	0	0.034	0.018	12.859	0.044	0.044	0.000	0.000	0.000	0.000
112	A	114	VAL	0	-0.006	-0.004	14.734	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.018	0.003	17.966	0.044	0.044	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.048	0.033	20.636	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	117	CYS	0	-0.022	0.007	22.519	0.027	0.027	0.000	0.000	0.000	0.000
116	A	118	TYR	0	0.056	0.033	24.579	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	119	ASN	0	0.001	0.003	29.376	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.036	0.015	30.824	0.002	0.002	0.000	0.000	0.000	0.000
119	A	121	SER	0	-0.087	-0.032	29.152	0.007	0.007	0.000	0.000	0.000	0.000
120	A	122	PRO	0	0.008	-0.027	23.729	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.045	-0.012	23.970	0.007	0.007	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.025	-0.001	19.943	0.030	0.030	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.032	-0.012	15.315	-0.039	-0.039	0.000	0.000	0.000	0.000
124	A	126	TYR	0	0.000	-0.002	13.989	0.065	0.065	0.000	0.000	0.000	0.000
125	A	127	GLN	0	0.047	0.035	8.462	0.102	0.102	0.000	0.000	0.000	0.000
126	A	128	CYS	0	-0.059	-0.019	11.795	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.084	0.047	10.785	-0.079	-0.079	0.000	0.000	0.000	0.000
128	A	130	MET	0	-0.054	-0.010	12.698	0.076	0.076	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.722	0.842	12.475	0.385	0.385	0.000	0.000	0.000	0.000
130	A	132	PRO	0	0.050	0.027	15.804	0.022	0.022	0.000	0.000	0.000	0.000
131	A	133	ASN	0	0.007	0.038	18.797	0.012	0.012	0.000	0.000	0.000	0.000
132	A	134	PHE	0	-0.003	-0.003	20.414	0.026	0.026	0.000	0.000	0.000	0.000
133	A	135	THR	0	-0.038	-0.017	20.447	0.025	0.025	0.000	0.000	0.000	0.000
134	A	136	ILE	0	0.016	0.002	16.921	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.959	0.973	13.909	0.349	0.349	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.023	-0.004	16.590	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.056	-0.028	18.698	0.009	0.009	0.000	0.000	0.000	0.000
138	A	140	NME	0	0.022	0.032	20.937	0.015	0.015	0.000	0.000	0.000	0.000
139	A	142	ACE	0	0.033	0.007	30.398	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	143	GLY	0	0.017	-0.003	29.980	0.006	0.006	0.000	0.000	0.000	0.000
141	A	144	SER	0	0.027	0.024	25.277	0.004	0.004	0.000	0.000	0.000	0.000
142	A	145	CYS	0	-0.021	0.007	26.663	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.049	0.002	27.925	0.009	0.009	0.000	0.000	0.000	0.000
144	A	147	SER	0	-0.044	-0.011	23.297	0.008	0.008	0.000	0.000	0.000	0.000
145	A	148	VAL	0	0.000	-0.010	22.421	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	149	GLY	0	-0.021	-0.022	18.896	0.015	0.015	0.000	0.000	0.000	0.000
147	A	150	PHE	0	-0.027	-0.032	17.493	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	151	ASN	0	0.056	0.044	13.337	-0.039	-0.039	0.000	0.000	0.000	0.000
149	A	152	ILE	0	-0.045	-0.017	15.033	0.033	0.033	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.794	-0.876	14.310	-0.357	-0.357	0.000	0.000	0.000	0.000
151	A	154	TYR	0	0.019	0.002	15.598	0.017	0.017	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.881	-0.941	18.915	0.041	0.041	0.000	0.000	0.000	0.000
153	A	156	CYS	0	-0.085	-0.031	20.226	0.013	0.013	0.000	0.000	0.000	0.000
154	A	157	VAL	0	0.012	0.006	19.646	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	158	SER	0	0.003	-0.007	18.705	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	159	PHE	0	0.021	0.002	19.711	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	160	CYS	0	0.036	0.018	18.252	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	161	TYR	0	-0.002	0.031	20.112	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	162	MET	0	0.038	0.042	21.944	0.018	0.018	0.000	0.000	0.000	0.000
160	A	163	HIS	0	0.047	0.030	23.723	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	164	HIS	1	0.765	0.883	25.274	0.079	0.079	0.000	0.000	0.000	0.000
162	A	165	MET	0	0.037	0.019	27.470	0.011	0.011	0.000	0.000	0.000	0.000
163	A	166	GLU	-1	-0.904	-0.938	26.316	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.037	-0.025	25.013	0.001	0.001	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.034	0.005	27.946	0.003	0.003	0.000	0.000	0.000	0.000
166	A	169	THR	0	-0.072	-0.072	24.802	0.001	0.001	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.028	0.057	24.803	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.037	0.002	20.908	0.001	0.001	0.000	0.000	0.000	0.000
169	A	172	HIS	0	-0.015	0.002	20.859	0.012	0.012	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.070	0.021	22.605	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	174	GLY	0	-0.031	-0.028	24.772	0.018	0.018	0.000	0.000	0.000	0.000
172	A	175	THR	0	-0.047	-0.019	25.525	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.739	-0.862	24.329	-0.128	-0.128	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.002	-0.015	24.340	0.014	0.014	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.976	-0.963	27.347	-0.095	-0.095	0.000	0.000	0.000	0.000
176	A	179	GLY	0	-0.013	-0.004	29.106	0.005	0.005	0.000	0.000	0.000	0.000
177	A	180	ASN	0	0.010	-0.007	28.703	0.009	0.009	0.000	0.000	0.000	0.000
178	A	181	PHE	0	0.008	-0.020	27.322	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	182	TYR	0	-0.066	-0.036	21.839	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	183	GLY	0	0.057	0.022	24.849	0.004	0.004	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.032	-0.009	26.078	0.008	0.008	0.000	0.000	0.000	0.000
182	A	185	PHE	0	-0.028	-0.002	24.680	0.010	0.010	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.020	0.008	29.932	0.001	0.001	0.000	0.000	0.000	0.000
184	A	187	ASP	-1	-0.711	-0.851	32.520	-0.057	-0.057	0.000	0.000	0.000	0.000
185	A	188	ARG	1	0.872	0.929	33.796	0.056	0.056	0.000	0.000	0.000	0.000
186	A	189	GLN	0	0.008	0.008	35.061	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	190	THR	0	-0.020	-0.015	35.470	0.002	0.002	0.000	0.000	0.000	0.000
188	A	191	ALA	0	0.014	0.005	35.171	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	192	GLN	0	-0.002	0.012	31.052	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	193	ALA	0	0.009	-0.019	29.389	0.003	0.003	0.000	0.000	0.000	0.000
191	A	194	ALA	0	-0.011	0.004	24.112	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	195	GLY	0	0.010	0.021	26.096	0.005	0.005	0.000	0.000	0.000	0.000
193	A	196	THR	0	-0.010	-0.027	24.294	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.807	-0.892	17.943	-0.294	-0.294	0.000	0.000	0.000	0.000
195	A	198	THR	0	-0.057	-0.072	18.843	0.003	0.003	0.000	0.000	0.000	0.000
196	A	199	THR	0	-0.033	-0.016	13.102	-0.026	-0.026	0.000	0.000	0.000	0.000
197	A	200	ILE	0	-0.011	-0.013	11.668	0.029	0.029	0.000	0.000	0.000	0.000
198	A	201	THR	0	-0.011	-0.046	11.599	-0.104	-0.104	0.000	0.000	0.000	0.000
199	A	202	VAL	0	0.017	0.003	11.753	-0.041	-0.041	0.000	0.000	0.000	0.000
200	A	203	ASN	0	0.011	0.003	7.892	-0.089	-0.089	0.000	0.000	0.000	0.000
201	A	204	VAL	0	-0.014	0.012	7.174	-0.217	-0.217	0.000	0.000	0.000	0.000
202	A	205	LEU	0	-0.009	-0.009	8.409	0.008	0.008	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.032	0.023	6.876	0.054	0.054	0.000	0.000	0.000	0.000
204	A	207	TRP	0	0.016	0.014	2.855	-1.227	0.145	0.189	-0.383	-1.178	0.004
205	A	208	LEU	0	-0.003	-0.006	5.205	0.490	0.554	0.000	-0.001	-0.062	0.000
206	A	209	TYR	0	-0.039	-0.043	8.052	0.134	0.134	0.000	0.000	0.000	0.000
207	A	210	ALA	0	0.018	0.010	3.266	-1.038	-0.097	0.336	-0.420	-0.857	0.004
208	A	211	ALA	0	-0.062	-0.019	5.301	0.065	0.216	0.000	-0.005	-0.146	0.000
209	A	212	VAL	0	-0.047	-0.023	7.085	-0.073	-0.073	0.000	0.000	0.000	0.000
210	A	213	NME	0	-0.026	0.001	7.056	0.038	0.038	0.000	0.000	0.000	0.000
211	A	214	ACE	0	0.011	-0.007	6.362	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.027	-0.014	7.008	0.028	0.028	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.941	-0.959	8.465	-0.107	-0.107	0.000	0.000	0.000	0.000
214	A	217	ARG	1	0.978	0.964	10.442	0.180	0.180	0.000	0.000	0.000	0.000
215	A	218	TRP	0	-0.056	-0.025	11.212	0.013	0.013	0.000	0.000	0.000	0.000
216	A	219	PHE	0	0.032	0.024	10.234	0.007	0.007	0.000	0.000	0.000	0.000
217	A	220	LEU	0	-0.025	0.021	14.633	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	221	ASN	0	-0.006	0.012	17.420	0.013	0.013	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.944	0.971	21.209	0.112	0.112	0.000	0.000	0.000	0.000
220	A	223	PHE	0	-0.078	-0.032	22.864	0.013	0.013	0.000	0.000	0.000	0.000
221	A	224	THR	0	0.087	0.028	22.291	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.063	-0.052	21.136	0.017	0.017	0.000	0.000	0.000	0.000
223	A	226	THR	0	0.019	0.046	23.843	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	227	LEU	0	0.089	0.040	20.903	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	228	ASN	0	-0.032	-0.019	23.479	0.002	0.002	0.000	0.000	0.000	0.000
226	A	229	ASP	-1	-0.689	-0.806	25.905	-0.160	-0.160	0.000	0.000	0.000	0.000
227	A	230	PHE	0	-0.015	-0.003	16.563	0.002	0.002	0.000	0.000	0.000	0.000
228	A	231	ASN	0	0.023	0.014	21.039	-0.021	-0.021	0.000	0.000	0.000	0.000
229	A	232	LEU	0	-0.012	-0.002	22.819	0.004	0.004	0.000	0.000	0.000	0.000
230	A	233	VAL	0	-0.049	-0.022	22.093	0.010	0.010	0.000	0.000	0.000	0.000
231	A	234	ALA	0	0.058	0.027	18.832	0.002	0.002	0.000	0.000	0.000	0.000
232	A	235	MET	0	-0.003	0.000	20.802	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.878	0.950	22.902	0.163	0.163	0.000	0.000	0.000	0.000
234	A	237	TYR	0	-0.036	-0.027	19.789	0.014	0.014	0.000	0.000	0.000	0.000
235	A	238	ASN	0	-0.023	-0.006	20.036	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	239	TYR	0	0.029	0.045	13.308	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.849	-0.872	16.790	-0.269	-0.269	0.000	0.000	0.000	0.000
238	A	241	PRO	0	-0.009	0.021	18.398	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.001	0.014	15.284	-0.024	-0.024	0.000	0.000	0.000	0.000
240	A	243	THR	0	0.033	0.001	18.893	0.032	0.032	0.000	0.000	0.000	0.000
241	A	244	GLN	0	0.012	-0.014	19.658	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	245	ASP	-1	-0.830	-0.907	19.511	-0.320	-0.320	0.000	0.000	0.000	0.000
243	A	246	HIS	0	-0.029	-0.020	15.684	-0.038	-0.038	0.000	0.000	0.000	0.000
244	A	247	VAL	0	-0.041	-0.026	15.561	-0.052	-0.052	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.838	-0.919	16.777	-0.348	-0.348	0.000	0.000	0.000	0.000
246	A	249	ILE	0	-0.079	-0.039	12.420	-0.035	-0.035	0.000	0.000	0.000	0.000
247	A	250	LEU	0	-0.040	-0.021	10.528	-0.086	-0.086	0.000	0.000	0.000	0.000
248	A	251	GLY	0	0.022	0.024	12.975	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	252	PRO	0	0.006	-0.011	11.979	0.022	0.022	0.000	0.000	0.000	0.000
250	A	253	LEU	0	0.047	0.025	6.979	0.035	0.035	0.000	0.000	0.000	0.000
251	A	254	SER	0	-0.059	-0.025	10.816	0.075	0.075	0.000	0.000	0.000	0.000
252	A	255	ALA	0	-0.006	-0.003	13.997	0.058	0.058	0.000	0.000	0.000	0.000
253	A	256	GLN	0	-0.059	-0.037	9.104	0.077	0.077	0.000	0.000	0.000	0.000
254	A	257	THR	0	-0.019	-0.017	10.507	0.064	0.064	0.000	0.000	0.000	0.000
255	A	258	GLY	0	-0.011	0.008	13.272	0.059	0.059	0.000	0.000	0.000	0.000
256	A	259	ILE	0	-0.035	-0.004	13.530	0.044	0.044	0.000	0.000	0.000	0.000
257	A	260	ALA	0	0.074	0.056	15.663	-0.048	-0.048	0.000	0.000	0.000	0.000
258	A	261	VAL	0	0.077	0.038	15.113	0.002	0.002	0.000	0.000	0.000	0.000
259	A	262	LEU	0	-0.017	-0.023	16.817	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	263	ASP	-1	-0.817	-0.902	18.750	-0.223	-0.223	0.000	0.000	0.000	0.000
261	A	264	MET	0	0.000	0.013	11.578	0.032	0.032	0.000	0.000	0.000	0.000
262	A	265	CYS	0	-0.069	-0.030	15.718	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	266	ALA	0	0.001	0.007	17.277	0.015	0.015	0.000	0.000	0.000	0.000
264	A	267	SER	0	0.013	0.009	15.584	0.007	0.007	0.000	0.000	0.000	0.000
265	A	268	LEU	0	0.022	0.011	13.271	0.009	0.009	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.863	0.918	15.837	0.223	0.223	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.857	-0.911	19.297	-0.151	-0.151	0.000	0.000	0.000	0.000
268	A	271	LEU	0	0.005	-0.004	13.135	0.015	0.015	0.000	0.000	0.000	0.000
269	A	272	LEU	0	-0.035	-0.001	16.216	0.011	0.011	0.000	0.000	0.000	0.000
270	A	273	GLN	0	-0.012	0.019	18.518	0.020	0.020	0.000	0.000	0.000	0.000
271	A	274	ASN	0	-0.016	0.006	19.822	0.025	0.025	0.000	0.000	0.000	0.000
272	A	275	GLY	0	0.001	0.017	17.381	0.017	0.017	0.000	0.000	0.000	0.000
273	A	276	MET	0	0.011	-0.006	10.346	0.005	0.005	0.000	0.000	0.000	0.000
274	A	277	ASN	0	-0.051	-0.026	15.885	0.024	0.024	0.000	0.000	0.000	0.000
275	A	278	GLY	0	0.016	0.007	17.500	0.013	0.013	0.000	0.000	0.000	0.000
276	A	279	ARG	1	0.891	0.967	13.627	0.138	0.138	0.000	0.000	0.000	0.000
277	A	280	THR	0	-0.050	-0.032	9.155	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	281	NME	0	0.017	0.017	7.053	0.034	0.034	0.000	0.000	0.000	0.000
279	A	283	ACE	0	0.037	0.010	5.174	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	284	SER	0	-0.010	-0.013	6.008	0.035	0.035	0.000	0.000	0.000	0.000
281	A	285	ALA	0	0.069	0.031	8.213	0.037	0.037	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.054	-0.026	10.356	0.046	0.046	0.000	0.000	0.000	0.000
283	A	287	LEU	0	0.015	0.001	9.288	-0.103	-0.103	0.000	0.000	0.000	0.000
284	A	288	GLU	-1	-0.836	-0.917	4.730	-1.106	-1.048	0.000	-0.002	-0.055	0.000
285	A	289	ASP	-1	-0.761	-0.861	7.450	-0.717	-0.717	0.000	0.000	0.000	0.000
286	A	290	GLU	-1	-0.840	-0.933	7.424	-0.346	-0.346	0.000	0.000	0.000	0.000
287	A	291	PHE	0	0.001	-0.004	2.935	-3.469	-0.874	1.940	-1.027	-3.509	-0.012
288	A	292	THR	0	0.001	0.013	5.179	0.042	0.091	0.000	-0.003	-0.046	0.000
289	A	293	PRO	0	0.050	-0.001	6.297	-0.457	-0.457	0.000	0.000	0.000	0.000
290	A	294	PHE	0	-0.041	-0.016	7.345	-0.124	-0.124	0.000	0.000	0.000	0.000
291	A	295	ASP	-1	-0.761	-0.879	5.230	-1.200	-1.200	0.000	0.000	0.000	0.000
292	A	296	VAL	0	-0.064	-0.025	2.425	-1.686	-0.556	0.505	-0.498	-1.137	-0.002
293	A	297	VAL	0	-0.076	-0.031	3.481	-0.815	-0.400	0.001	-0.070	-0.346	-0.001
294	A	298	ARG	0	-0.099	-0.037	5.316	-0.901	-0.901	0.000	0.000	0.000	0.000
295	A	301	HOH	0	-0.019	-0.052	14.582	0.007	0.007	0.000	0.000	0.000	0.000
296	A	303	HOH	0	-0.014	-0.026	19.147	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	304	HOH	0	-0.023	-0.030	10.546	0.033	0.033	0.000	0.000	0.000	0.000
298	A	305	HOH	0	0.002	-0.021	27.164	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	307	HOH	0	0.017	0.016	26.398	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	308	HOH	0	-0.038	-0.037	19.750	0.002	0.002	0.000	0.000	0.000	0.000
301	A	309	HOH	0	-0.027	-0.036	24.613	0.002	0.002	0.000	0.000	0.000	0.000
302	A	310	HOH	0	-0.006	-0.023	28.611	0.002	0.002	0.000	0.000	0.000	0.000
303	A	312	HOH	0	0.009	0.023	32.519	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	313	HOH	0	-0.031	-0.034	37.562	0.001	0.001	0.000	0.000	0.000	0.000
305	A	315	HOH	0	-0.037	-0.033	40.984	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	316	HOH	0	-0.020	-0.024	23.370	0.005	0.005	0.000	0.000	0.000	0.000
307	A	317	HOH	0	-0.001	-0.008	24.040	0.000	0.000	0.000	0.000	0.000	0.000
308	A	318	HOH	0	-0.013	-0.011	19.515	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	319	HOH	0	-0.067	-0.056	17.897	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	320	HOH	0	-0.006	-0.018	25.246	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	321	HOH	0	-0.049	-0.032	11.192	0.025	0.025	0.000	0.000	0.000	0.000
312	A	322	HOH	0	-0.052	-0.039	30.119	0.004	0.004	0.000	0.000	0.000	0.000
313	A	323	HOH	0	-0.022	-0.023	23.899	0.004	0.004	0.000	0.000	0.000	0.000
314	A	324	HOH	0	-0.057	-0.047	26.696	0.006	0.006	0.000	0.000	0.000	0.000
315	A	326	HOH	0	-0.001	-0.003	21.299	0.003	0.003	0.000	0.000	0.000	0.000
316	A	327	HOH	0	-0.028	-0.030	30.945	0.002	0.002	0.000	0.000	0.000	0.000
317	A	328	HOH	0	-0.009	-0.030	23.573	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	331	HOH	0	0.000	0.004	21.968	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	332	HOH	0	-0.054	-0.029	30.579	0.003	0.003	0.000	0.000	0.000	0.000
320	A	333	HOH	0	-0.007	-0.023	38.817	0.002	0.002	0.000	0.000	0.000	0.000
321	A	334	HOH	0	-0.002	-0.014	33.416	0.000	0.000	0.000	0.000	0.000	0.000
322	A	336	HOH	0	0.010	0.001	24.016	0.006	0.006	0.000	0.000	0.000	0.000
323	A	337	HOH	0	-0.051	-0.036	29.785	0.002	0.002	0.000	0.000	0.000	0.000
324	A	339	HOH	0	0.008	-0.006	5.898	-0.097	-0.097	0.000	0.000	0.000	0.000
325	A	340	HOH	0	-0.034	-0.023	43.614	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	342	HOH	0	-0.022	-0.016	46.774	0.001	0.001	0.000	0.000	0.000	0.000
327	A	343	HOH	0	-0.026	-0.010	22.095	0.000	0.000	0.000	0.000	0.000	0.000
328	A	344	HOH	0	-0.040	-0.023	19.312	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	345	HOH	0	-0.053	-0.035	40.111	0.000	0.000	0.000	0.000	0.000	0.000
330	A	346	HOH	0	-0.009	-0.006	28.777	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	348	HOH	0	-0.031	-0.015	6.595	0.152	0.152	0.000	0.000	0.000	0.000
332	A	350	HOH	0	0.035	0.022	37.787	0.000	0.000	0.000	0.000	0.000	0.000
333	A	351	HOH	0	0.003	-0.013	31.663	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	352	HOH	0	0.027	0.019	41.391	0.001	0.001	0.000	0.000	0.000	0.000
335	A	354	HOH	0	-0.008	0.003	25.841	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	356	HOH	0	-0.014	-0.004	14.335	0.024	0.024	0.000	0.000	0.000	0.000
337	A	357	HOH	0	0.036	0.027	34.315	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	358	HOH	0	-0.010	-0.010	36.546	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	362	HOH	0	0.037	0.021	37.222	0.002	0.002	0.000	0.000	0.000	0.000
340	A	363	HOH	0	0.013	0.012	15.414	-0.024	-0.024	0.000	0.000	0.000	0.000
341	A	366	HOH	0	-0.028	-0.023	25.786	0.000	0.000	0.000	0.000	0.000	0.000
342	A	368	HOH	0	0.009	0.010	32.080	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	372	HOH	0	-0.018	-0.020	23.084	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	380	HOH	0	0.046	0.029	26.256	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	381	HOH	0	-0.033	-0.023	24.238	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	382	HOH	0	0.006	-0.004	23.542	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PHE )