FMO DATABASE

FMODB ID: GNNQ1

Calculation Name: 7RBS-C-Xray89

Preferred Name:

Target Type:

Ligand Name: zinc ion

ligand 3-letter code: ZN

PDB ID: 7RBS

Chain ID: C

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-10-07

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	325
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4539398.993262
FMO2-HF: Nuclear repulsion	4412157.393821
FMO2-HF: Total energy	-127241.599442
FMO2-MP2: Total energy	-127604.903589

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(C:2:VAL )

Summations of interaction energy for fragment #1(C:2:VAL )

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.
-7.017	-3.3	0.173	-1.717	-2.174	-0.005

Interaction energy analysis for fragmet #1(C:2:VAL )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.008

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	C	4	THR	0	-0.002	-0.010	3.884	-1.777	-0.037	-0.012	-0.786	-0.942	0.004
4	C	5	ILE	0	-0.044	-0.020	6.322	0.424	0.424	0.000	0.000	0.000	0.000
5	C	6	LYS	1	0.891	0.950	10.162	0.339	0.339	0.000	0.000	0.000	0.000
6	C	7	VAL	0	-0.016	-0.006	12.876	0.095	0.095	0.000	0.000	0.000	0.000
7	C	8	PHE	0	0.029	0.021	15.330	-0.050	-0.050	0.000	0.000	0.000	0.000
8	C	9	THR	0	-0.007	0.008	16.730	0.016	0.016	0.000	0.000	0.000	0.000
9	C	10	THR	0	0.039	0.009	19.391	0.012	0.012	0.000	0.000	0.000	0.000
10	C	11	VAL	0	0.027	0.008	23.213	0.001	0.001	0.000	0.000	0.000	0.000
11	C	12	ASP	-1	-0.742	-0.856	26.289	-0.155	-0.155	0.000	0.000	0.000	0.000
12	C	13	ASN	0	-0.097	-0.054	26.397	0.004	0.004	0.000	0.000	0.000	0.000
13	C	14	ILE	0	-0.032	-0.004	27.451	0.011	0.011	0.000	0.000	0.000	0.000
14	C	15	ASN	0	-0.035	-0.016	26.360	-0.008	-0.008	0.000	0.000	0.000	0.000
15	C	16	LEU	0	-0.041	-0.002	22.172	-0.011	-0.011	0.000	0.000	0.000	0.000
16	C	17	HIS	0	-0.016	-0.024	19.801	-0.026	-0.026	0.000	0.000	0.000	0.000
17	C	18	THR	0	-0.009	-0.020	15.374	-0.016	-0.016	0.000	0.000	0.000	0.000
18	C	19	GLN	0	-0.016	0.003	13.239	-0.086	-0.086	0.000	0.000	0.000	0.000
19	C	20	VAL	0	-0.030	-0.026	7.375	0.010	0.010	0.000	0.000	0.000	0.000
20	C	21	VAL	0	-0.014	0.008	8.700	-0.069	-0.069	0.000	0.000	0.000	0.000
21	C	22	ASP	-1	-0.769	-0.870	2.990	-5.667	-3.851	0.186	-0.917	-1.086	-0.009
22	C	23	MET	0	-0.061	-0.035	5.060	0.638	0.638	0.000	0.000	0.000	0.000
23	C	24	SER	0	-0.095	-0.066	4.370	0.480	0.641	-0.001	-0.014	-0.146	0.000
24	C	25	MET	0	0.003	0.014	6.382	0.088	0.088	0.000	0.000	0.000	0.000
25	C	26	THR	0	-0.056	-0.055	8.931	-0.003	-0.003	0.000	0.000	0.000	0.000
26	C	27	TYR	0	0.078	0.019	12.006	-0.112	-0.112	0.000	0.000	0.000	0.000
27	C	28	GLY	0	0.012	-0.004	13.819	-0.027	-0.027	0.000	0.000	0.000	0.000
28	C	29	GLN	0	-0.093	-0.039	11.471	0.017	0.017	0.000	0.000	0.000	0.000
29	C	30	GLN	0	-0.020	-0.003	8.853	-0.235	-0.235	0.000	0.000	0.000	0.000
30	C	31	PHE	0	0.037	0.010	12.678	-0.019	-0.019	0.000	0.000	0.000	0.000
31	C	32	GLY	0	0.020	0.029	16.189	0.040	0.040	0.000	0.000	0.000	0.000
32	C	33	PRO	0	-0.045	-0.039	18.381	-0.004	-0.004	0.000	0.000	0.000	0.000
33	C	34	THR	0	0.031	0.016	16.906	-0.029	-0.029	0.000	0.000	0.000	0.000
34	C	35	TYR	0	-0.043	-0.022	19.821	0.022	0.022	0.000	0.000	0.000	0.000
35	C	36	LEU	0	0.005	0.013	19.581	-0.014	-0.014	0.000	0.000	0.000	0.000
36	C	37	ASP	-1	-0.868	-0.934	22.357	-0.085	-0.085	0.000	0.000	0.000	0.000
37	C	38	GLY	0	0.033	-0.001	25.746	0.015	0.015	0.000	0.000	0.000	0.000
38	C	39	ALA	0	-0.083	-0.037	23.546	0.007	0.007	0.000	0.000	0.000	0.000
39	C	40	ASP	-1	-0.811	-0.884	22.027	-0.140	-0.140	0.000	0.000	0.000	0.000
40	C	41	VAL	0	-0.016	-0.010	17.853	0.021	0.021	0.000	0.000	0.000	0.000
41	C	42	THR	0	0.037	0.006	17.249	-0.031	-0.031	0.000	0.000	0.000	0.000
42	C	43	LYS	1	0.925	0.951	16.623	0.094	0.094	0.000	0.000	0.000	0.000
43	C	44	ILE	0	-0.002	0.013	15.749	0.039	0.039	0.000	0.000	0.000	0.000
44	C	45	LYS	1	0.866	0.923	9.123	-0.188	-0.188	0.000	0.000	0.000	0.000
45	C	46	PRO	0	0.038	0.030	9.502	0.080	0.080	0.000	0.000	0.000	0.000
46	C	47	HIS	0	0.039	0.030	10.969	0.057	0.057	0.000	0.000	0.000	0.000
47	C	48	ASN	0	0.064	0.014	11.258	-0.073	-0.073	0.000	0.000	0.000	0.000
48	C	49	SER	0	-0.032	-0.032	13.433	-0.061	-0.061	0.000	0.000	0.000	0.000
49	C	50	HIS	0	0.005	0.017	14.389	-0.032	-0.032	0.000	0.000	0.000	0.000
50	C	51	GLU	-1	-0.718	-0.832	12.743	-0.467	-0.467	0.000	0.000	0.000	0.000
51	C	52	GLY	0	-0.035	-0.018	15.333	0.048	0.048	0.000	0.000	0.000	0.000
52	C	53	LYS	1	0.889	0.962	17.881	0.114	0.114	0.000	0.000	0.000	0.000
53	C	54	THR	0	0.034	0.019	18.635	-0.046	-0.046	0.000	0.000	0.000	0.000
54	C	55	PHE	0	-0.037	-0.018	16.886	0.031	0.031	0.000	0.000	0.000	0.000
55	C	56	TYR	0	0.044	0.015	20.388	-0.013	-0.013	0.000	0.000	0.000	0.000
56	C	57	VAL	0	-0.005	-0.006	18.690	-0.008	-0.008	0.000	0.000	0.000	0.000
57	C	58	LEU	0	-0.014	-0.010	21.931	0.019	0.019	0.000	0.000	0.000	0.000
58	C	59	PRO	0	0.009	0.002	23.118	-0.019	-0.019	0.000	0.000	0.000	0.000
59	C	60	ASN	0	-0.060	-0.025	19.542	0.014	0.014	0.000	0.000	0.000	0.000
60	C	61	ASP	-1	-0.767	-0.881	22.350	-0.289	-0.289	0.000	0.000	0.000	0.000
61	C	62	ASP	-1	-0.839	-0.912	24.473	-0.179	-0.179	0.000	0.000	0.000	0.000
62	C	63	THR	0	-0.043	-0.029	24.368	0.018	0.018	0.000	0.000	0.000	0.000
63	C	64	LEU	0	-0.001	-0.001	21.478	0.017	0.017	0.000	0.000	0.000	0.000
64	C	65	ARG	1	0.831	0.896	26.122	0.211	0.211	0.000	0.000	0.000	0.000
65	C	66	VAL	0	-0.001	0.014	29.162	0.014	0.014	0.000	0.000	0.000	0.000
66	C	67	GLU	-1	-0.788	-0.890	26.342	-0.206	-0.206	0.000	0.000	0.000	0.000
67	C	68	ALA	0	-0.013	-0.009	28.803	0.011	0.011	0.000	0.000	0.000	0.000
68	C	69	PHE	0	-0.031	-0.013	30.627	0.012	0.012	0.000	0.000	0.000	0.000
69	C	70	GLU	-1	-0.883	-0.947	33.572	-0.105	-0.105	0.000	0.000	0.000	0.000
70	C	71	TYR	0	-0.053	-0.042	32.311	0.007	0.007	0.000	0.000	0.000	0.000
71	C	72	TYR	0	-0.050	-0.053	29.418	0.013	0.013	0.000	0.000	0.000	0.000
72	C	73	HIS	0	-0.049	-0.004	35.475	0.012	0.012	0.000	0.000	0.000	0.000
73	C	74	THR	0	0.007	-0.011	34.751	0.007	0.007	0.000	0.000	0.000	0.000
74	C	75	THR	0	0.041	0.016	34.750	-0.007	-0.007	0.000	0.000	0.000	0.000
75	C	76	ASP	-1	-0.808	-0.859	33.746	-0.101	-0.101	0.000	0.000	0.000	0.000
76	C	77	PRO	0	0.034	0.013	30.282	-0.005	-0.005	0.000	0.000	0.000	0.000
77	C	78	SER	0	-0.079	-0.060	29.839	-0.005	-0.005	0.000	0.000	0.000	0.000
78	C	79	PHE	0	0.011	0.008	31.683	0.004	0.004	0.000	0.000	0.000	0.000
79	C	80	LEU	0	0.039	0.005	27.306	0.006	0.006	0.000	0.000	0.000	0.000
80	C	81	GLY	0	0.033	0.023	28.048	0.002	0.002	0.000	0.000	0.000	0.000
81	C	82	ARG	1	0.861	0.921	29.000	0.087	0.087	0.000	0.000	0.000	0.000
82	C	83	TYR	0	-0.001	-0.007	30.610	0.007	0.007	0.000	0.000	0.000	0.000
83	C	84	MET	0	0.009	0.033	26.479	0.007	0.007	0.000	0.000	0.000	0.000
84	C	85	SER	0	-0.047	-0.032	29.452	0.008	0.008	0.000	0.000	0.000	0.000
85	C	86	ALA	0	0.019	0.026	31.216	0.009	0.009	0.000	0.000	0.000	0.000
86	C	87	LEU	0	0.054	0.019	29.447	0.007	0.007	0.000	0.000	0.000	0.000
87	C	88	ASN	0	-0.026	-0.021	28.292	0.007	0.007	0.000	0.000	0.000	0.000
88	C	89	HIS	0	-0.039	-0.024	31.041	0.013	0.013	0.000	0.000	0.000	0.000
89	C	90	THR	0	0.040	0.018	34.732	0.004	0.004	0.000	0.000	0.000	0.000
90	C	91	LYS	1	0.856	0.946	28.221	0.063	0.063	0.000	0.000	0.000	0.000
91	C	92	LYS	1	0.858	0.925	31.692	0.032	0.032	0.000	0.000	0.000	0.000
92	C	93	TRP	0	-0.006	0.001	36.140	0.004	0.004	0.000	0.000	0.000	0.000
93	C	94	LYS	1	0.822	0.895	38.092	0.017	0.017	0.000	0.000	0.000	0.000
94	C	95	TYR	0	0.035	-0.006	38.603	0.000	0.000	0.000	0.000	0.000	0.000
95	C	96	PRO	0	-0.029	-0.001	43.627	0.000	0.000	0.000	0.000	0.000	0.000
96	C	97	GLN	0	0.025	-0.005	45.777	-0.001	-0.001	0.000	0.000	0.000	0.000
97	C	98	VAL	0	0.001	-0.006	49.105	0.002	0.002	0.000	0.000	0.000	0.000
98	C	99	ASN	0	-0.005	0.006	52.814	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	100	GLY	0	0.050	0.035	50.342	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	101	LEU	0	-0.039	-0.016	49.424	-0.002	-0.002	0.000	0.000	0.000	0.000
101	C	102	THR	0	0.041	0.030	44.061	0.003	0.003	0.000	0.000	0.000	0.000
102	C	103	SER	0	0.030	0.002	47.380	-0.002	-0.002	0.000	0.000	0.000	0.000
103	C	104	ILE	0	-0.018	-0.021	43.126	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	105	LYS	1	0.894	0.952	44.458	0.012	0.012	0.000	0.000	0.000	0.000
105	C	106	TRP	0	0.030	0.018	45.157	-0.001	-0.001	0.000	0.000	0.000	0.000
106	C	107	ALA	0	-0.002	-0.018	42.415	0.002	0.002	0.000	0.000	0.000	0.000
107	C	108	ASP	-1	-0.864	-0.918	40.214	-0.024	-0.024	0.000	0.000	0.000	0.000
108	C	109	ASN	0	-0.055	-0.033	43.389	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	110	ASN	0	0.035	0.025	43.151	0.000	0.000	0.000	0.000	0.000	0.000
110	C	111	SER	0	0.019	0.018	45.705	-0.002	-0.002	0.000	0.000	0.000	0.000
111	C	112	TYR	0	0.036	0.027	44.408	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	113	LEU	0	0.040	0.014	41.683	-0.001	-0.001	0.000	0.000	0.000	0.000
113	C	114	ALA	0	0.011	0.008	46.326	-0.002	-0.002	0.000	0.000	0.000	0.000
114	C	115	THR	0	0.021	0.003	47.853	0.000	0.000	0.000	0.000	0.000	0.000
115	C	116	ALA	0	-0.010	0.014	47.544	0.000	0.000	0.000	0.000	0.000	0.000
116	C	117	LEU	0	0.039	0.016	43.949	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	118	LEU	0	-0.006	-0.002	47.185	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	119	THR	0	-0.009	-0.019	50.420	0.001	0.001	0.000	0.000	0.000	0.000
119	C	120	LEU	0	0.008	0.008	46.083	0.000	0.000	0.000	0.000	0.000	0.000
120	C	121	GLN	0	-0.081	-0.034	47.721	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	122	GLN	0	-0.054	-0.026	50.096	0.002	0.002	0.000	0.000	0.000	0.000
122	C	123	ILE	0	-0.030	0.005	52.203	0.001	0.001	0.000	0.000	0.000	0.000
123	C	124	GLU	-1	-0.883	-0.950	52.258	-0.040	-0.040	0.000	0.000	0.000	0.000
124	C	125	LEU	0	-0.022	-0.017	48.552	0.001	0.001	0.000	0.000	0.000	0.000
125	C	126	LYS	1	0.894	0.963	44.551	0.067	0.067	0.000	0.000	0.000	0.000
126	C	127	PHE	0	0.048	0.014	43.268	0.001	0.001	0.000	0.000	0.000	0.000
127	C	128	ASN	0	-0.007	-0.014	43.764	-0.001	-0.001	0.000	0.000	0.000	0.000
128	C	129	PRO	0	0.073	0.036	38.690	-0.002	-0.002	0.000	0.000	0.000	0.000
129	C	130	PRO	0	-0.014	0.003	36.407	0.004	0.004	0.000	0.000	0.000	0.000
130	C	131	ALA	0	0.038	0.036	34.989	0.003	0.003	0.000	0.000	0.000	0.000
131	C	132	LEU	0	-0.035	-0.027	36.434	0.004	0.004	0.000	0.000	0.000	0.000
132	C	133	GLN	0	-0.012	0.002	39.886	0.007	0.007	0.000	0.000	0.000	0.000
133	C	134	ASP	-1	-0.805	-0.880	35.778	-0.088	-0.088	0.000	0.000	0.000	0.000
134	C	135	ALA	0	-0.060	-0.037	37.137	0.004	0.004	0.000	0.000	0.000	0.000
135	C	136	TYR	0	-0.001	0.002	38.545	0.005	0.005	0.000	0.000	0.000	0.000
136	C	137	TYR	0	-0.005	-0.007	41.272	0.004	0.004	0.000	0.000	0.000	0.000
137	C	138	ARG	1	0.828	0.887	32.314	0.075	0.075	0.000	0.000	0.000	0.000
138	C	139	ALA	0	0.006	-0.004	39.930	0.003	0.003	0.000	0.000	0.000	0.000
139	C	140	ARG	1	0.822	0.922	41.997	0.040	0.040	0.000	0.000	0.000	0.000
140	C	141	ALA	0	-0.029	-0.014	42.040	0.003	0.003	0.000	0.000	0.000	0.000
141	C	142	GLY	0	0.002	0.003	43.103	0.002	0.002	0.000	0.000	0.000	0.000
142	C	143	GLU	-1	-0.852	-0.887	36.026	-0.056	-0.056	0.000	0.000	0.000	0.000
143	C	144	ALA	0	0.028	0.007	38.541	-0.005	-0.005	0.000	0.000	0.000	0.000
144	C	145	ALA	0	0.000	0.010	35.474	-0.001	-0.001	0.000	0.000	0.000	0.000
145	C	146	ASN	0	0.053	0.025	32.143	-0.005	-0.005	0.000	0.000	0.000	0.000
146	C	147	PHE	0	0.069	0.045	35.630	-0.002	-0.002	0.000	0.000	0.000	0.000
147	C	148	CYS	0	-0.006	-0.005	39.128	0.000	0.000	0.000	0.000	0.000	0.000
148	C	149	ALA	0	-0.028	-0.007	34.525	0.001	0.001	0.000	0.000	0.000	0.000
149	C	150	LEU	0	0.030	0.019	34.329	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	151	ILE	0	0.000	0.002	37.405	0.000	0.000	0.000	0.000	0.000	0.000
151	C	152	LEU	0	-0.017	-0.001	38.430	0.002	0.002	0.000	0.000	0.000	0.000
152	C	153	ALA	0	0.018	0.016	35.621	0.001	0.001	0.000	0.000	0.000	0.000
153	C	154	TYR	0	-0.048	-0.074	37.477	-0.001	-0.001	0.000	0.000	0.000	0.000
154	C	155	CYS	0	-0.080	-0.024	40.084	0.001	0.001	0.000	0.000	0.000	0.000
155	C	156	ASN	0	-0.077	-0.032	39.126	-0.001	-0.001	0.000	0.000	0.000	0.000
156	C	157	LYS	1	0.877	0.944	40.615	0.041	0.041	0.000	0.000	0.000	0.000
157	C	158	THR	0	-0.027	-0.027	37.061	-0.005	-0.005	0.000	0.000	0.000	0.000
158	C	159	VAL	0	-0.015	-0.022	36.898	0.003	0.003	0.000	0.000	0.000	0.000
159	C	160	GLY	0	0.013	0.013	39.417	0.001	0.001	0.000	0.000	0.000	0.000
160	C	161	GLU	-1	-0.842	-0.886	41.739	-0.039	-0.039	0.000	0.000	0.000	0.000
161	C	162	LEU	0	0.030	0.005	44.370	-0.001	-0.001	0.000	0.000	0.000	0.000
162	C	163	GLY	0	0.024	-0.006	47.419	-0.002	-0.002	0.000	0.000	0.000	0.000
163	C	164	ASP	-1	-0.800	-0.886	48.827	-0.029	-0.029	0.000	0.000	0.000	0.000
164	C	165	VAL	0	0.010	0.006	50.234	-0.002	-0.002	0.000	0.000	0.000	0.000
165	C	166	ARG	1	0.893	0.935	51.201	0.029	0.029	0.000	0.000	0.000	0.000
166	C	167	GLU	-1	-0.939	-0.964	49.018	-0.040	-0.040	0.000	0.000	0.000	0.000
167	C	168	THR	0	0.001	-0.016	45.881	-0.003	-0.003	0.000	0.000	0.000	0.000
168	C	169	MET	0	-0.044	-0.019	47.783	-0.003	-0.003	0.000	0.000	0.000	0.000
169	C	170	SER	0	-0.016	-0.004	49.928	-0.001	-0.001	0.000	0.000	0.000	0.000
170	C	171	TYR	0	-0.003	0.005	44.436	-0.002	-0.002	0.000	0.000	0.000	0.000
171	C	172	LEU	0	-0.017	-0.015	43.571	-0.003	-0.003	0.000	0.000	0.000	0.000
172	C	173	PHE	0	-0.008	-0.034	46.401	-0.002	-0.002	0.000	0.000	0.000	0.000
173	C	174	GLN	0	-0.028	-0.002	46.546	0.002	0.002	0.000	0.000	0.000	0.000
174	C	175	HIS	0	0.000	0.008	40.874	-0.003	-0.003	0.000	0.000	0.000	0.000
175	C	176	ALA	0	-0.019	-0.010	45.014	-0.002	-0.002	0.000	0.000	0.000	0.000
176	C	177	ASN	0	-0.092	-0.051	47.833	0.002	0.002	0.000	0.000	0.000	0.000
177	C	178	LEU	0	0.024	0.001	49.932	0.002	0.002	0.000	0.000	0.000	0.000
178	C	179	ASP	-1	-0.831	-0.900	51.532	-0.054	-0.054	0.000	0.000	0.000	0.000
179	C	180	SER	0	-0.087	-0.043	54.548	0.001	0.001	0.000	0.000	0.000	0.000
180	C	181	CYS	0	-0.026	0.009	56.336	0.002	0.002	0.000	0.000	0.000	0.000
181	C	182	LYS	1	0.828	0.893	58.679	0.033	0.033	0.000	0.000	0.000	0.000
182	C	183	ARG	1	0.827	0.921	61.678	0.033	0.033	0.000	0.000	0.000	0.000
183	C	184	VAL	0	-0.004	0.007	64.596	-0.001	-0.001	0.000	0.000	0.000	0.000
184	C	185	LEU	0	-0.002	-0.002	66.005	0.001	0.001	0.000	0.000	0.000	0.000
185	C	186	ASN	0	0.074	0.039	69.755	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	187	VAL	0	-0.014	-0.012	71.077	0.000	0.000	0.000	0.000	0.000	0.000
187	C	188	VAL	0	-0.008	-0.011	74.078	0.000	0.000	0.000	0.000	0.000	0.000
188	C	189	CYS	0	-0.038	0.002	77.429	0.001	0.001	0.000	0.000	0.000	0.000
189	C	190	LYS	1	0.897	0.926	79.074	0.018	0.018	0.000	0.000	0.000	0.000
190	C	191	THR	0	0.035	0.000	80.756	0.000	0.000	0.000	0.000	0.000	0.000
191	C	192	CYS	0	0.046	0.010	75.942	0.000	0.000	0.000	0.000	0.000	0.000
192	C	193	GLY	0	0.043	0.042	79.079	0.000	0.000	0.000	0.000	0.000	0.000
193	C	194	GLN	0	-0.018	-0.025	77.500	0.000	0.000	0.000	0.000	0.000	0.000
194	C	195	GLN	0	-0.011	-0.008	73.276	0.000	0.000	0.000	0.000	0.000	0.000
195	C	196	GLN	0	0.011	0.009	71.495	0.000	0.000	0.000	0.000	0.000	0.000
196	C	197	THR	0	-0.020	-0.008	66.120	0.000	0.000	0.000	0.000	0.000	0.000
197	C	198	THR	0	-0.008	-0.012	64.119	0.000	0.000	0.000	0.000	0.000	0.000
198	C	199	LEU	0	-0.010	0.002	61.444	0.000	0.000	0.000	0.000	0.000	0.000
199	C	200	LYS	1	0.990	0.978	58.281	0.042	0.042	0.000	0.000	0.000	0.000
200	C	201	GLY	0	0.057	0.041	55.080	0.000	0.000	0.000	0.000	0.000	0.000
201	C	202	VAL	0	0.046	0.011	51.900	0.002	0.002	0.000	0.000	0.000	0.000
202	C	203	GLU	-1	-0.927	-0.969	55.083	-0.036	-0.036	0.000	0.000	0.000	0.000
203	C	204	ALA	0	-0.046	-0.016	58.450	0.002	0.002	0.000	0.000	0.000	0.000
204	C	205	VAL	0	0.038	0.018	55.483	0.002	0.002	0.000	0.000	0.000	0.000
205	C	206	MET	0	0.001	0.010	54.344	0.001	0.001	0.000	0.000	0.000	0.000
206	C	207	TYR	0	-0.011	0.005	58.845	0.000	0.000	0.000	0.000	0.000	0.000
207	C	208	MET	0	0.011	0.023	60.525	0.000	0.000	0.000	0.000	0.000	0.000
208	C	209	GLY	0	-0.052	-0.034	62.400	0.000	0.000	0.000	0.000	0.000	0.000
209	C	210	THR	0	-0.051	-0.024	65.900	0.001	0.001	0.000	0.000	0.000	0.000
210	C	211	LEU	0	0.076	0.042	63.185	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	212	SER	0	-0.016	0.017	65.634	-0.001	-0.001	0.000	0.000	0.000	0.000
212	C	213	TYR	0	-0.013	-0.056	65.914	0.000	0.000	0.000	0.000	0.000	0.000
213	C	214	GLU	-1	-0.806	-0.900	67.807	-0.022	-0.022	0.000	0.000	0.000	0.000
214	C	215	GLN	0	-0.027	-0.028	71.307	0.001	0.001	0.000	0.000	0.000	0.000
215	C	216	PHE	0	0.014	-0.003	65.794	0.000	0.000	0.000	0.000	0.000	0.000
216	C	217	LYS	1	0.875	0.939	69.180	0.023	0.023	0.000	0.000	0.000	0.000
217	C	218	LYS	1	0.901	0.966	72.275	0.019	0.019	0.000	0.000	0.000	0.000
218	C	219	GLY	0	0.001	0.017	74.019	0.001	0.001	0.000	0.000	0.000	0.000
219	C	220	VAL	0	-0.040	-0.004	70.099	0.001	0.001	0.000	0.000	0.000	0.000
220	C	221	GLN	0	0.019	0.002	73.564	0.000	0.000	0.000	0.000	0.000	0.000
221	C	222	ILE	0	-0.013	-0.008	69.927	0.000	0.000	0.000	0.000	0.000	0.000
222	C	223	PRO	0	0.036	0.015	70.574	0.001	0.001	0.000	0.000	0.000	0.000
223	C	224	CYS	0	-0.007	0.015	71.918	-0.001	-0.001	0.000	0.000	0.000	0.000
224	C	225	THR	0	0.077	0.017	71.685	0.000	0.000	0.000	0.000	0.000	0.000
225	C	226	CYS	0	-0.061	-0.006	73.891	0.000	0.000	0.000	0.000	0.000	0.000
226	C	227	GLY	0	0.016	0.022	76.678	0.001	0.001	0.000	0.000	0.000	0.000
227	C	228	LYS	1	0.930	0.942	78.148	0.017	0.017	0.000	0.000	0.000	0.000
228	C	229	GLN	0	0.002	-0.001	76.596	0.000	0.000	0.000	0.000	0.000	0.000
229	C	230	ALA	0	-0.038	-0.012	74.856	0.000	0.000	0.000	0.000	0.000	0.000
230	C	231	THR	0	0.021	0.012	75.901	0.000	0.000	0.000	0.000	0.000	0.000
231	C	232	LYS	1	0.901	0.963	67.214	0.026	0.026	0.000	0.000	0.000	0.000
232	C	233	TYR	0	0.049	0.027	72.388	0.000	0.000	0.000	0.000	0.000	0.000
233	C	234	LEU	0	-0.017	0.000	66.954	-0.001	-0.001	0.000	0.000	0.000	0.000
234	C	235	VAL	0	-0.013	-0.013	70.549	0.001	0.001	0.000	0.000	0.000	0.000
235	C	236	GLN	0	0.049	0.019	67.749	-0.001	-0.001	0.000	0.000	0.000	0.000
236	C	237	GLN	0	-0.047	-0.019	61.957	0.000	0.000	0.000	0.000	0.000	0.000
237	C	238	GLU	-1	-0.837	-0.889	63.093	-0.033	-0.033	0.000	0.000	0.000	0.000
238	C	239	SER	0	0.032	-0.001	58.797	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	240	PRO	0	0.055	0.042	55.715	0.001	0.001	0.000	0.000	0.000	0.000
240	C	241	PHE	0	0.005	0.000	53.779	0.002	0.002	0.000	0.000	0.000	0.000
241	C	242	VAL	0	-0.004	0.012	59.008	-0.001	-0.001	0.000	0.000	0.000	0.000
242	C	243	MET	0	-0.038	-0.002	54.644	0.000	0.000	0.000	0.000	0.000	0.000
243	C	244	MET	0	-0.068	-0.022	59.111	0.000	0.000	0.000	0.000	0.000	0.000
244	C	245	SER	0	0.027	-0.020	58.317	0.000	0.000	0.000	0.000	0.000	0.000
245	C	246	ALA	0	-0.004	-0.009	61.199	0.000	0.000	0.000	0.000	0.000	0.000
246	C	247	PRO	0	0.005	0.003	62.239	0.000	0.000	0.000	0.000	0.000	0.000
247	C	248	PRO	0	-0.005	0.003	60.498	0.001	0.001	0.000	0.000	0.000	0.000
248	C	249	ALA	0	0.022	0.022	63.302	0.001	0.001	0.000	0.000	0.000	0.000
249	C	250	GLN	0	-0.050	-0.026	66.458	0.000	0.000	0.000	0.000	0.000	0.000
250	C	251	TYR	0	0.026	0.013	66.258	0.000	0.000	0.000	0.000	0.000	0.000
251	C	252	GLU	-1	-0.880	-0.941	67.950	-0.013	-0.013	0.000	0.000	0.000	0.000
252	C	253	LEU	0	-0.036	0.006	63.186	-0.001	-0.001	0.000	0.000	0.000	0.000
253	C	254	LYS	1	0.841	0.892	67.481	0.015	0.015	0.000	0.000	0.000	0.000
254	C	255	HIS	0	0.019	0.007	65.948	-0.001	-0.001	0.000	0.000	0.000	0.000
255	C	256	GLY	0	0.005	0.000	66.234	0.000	0.000	0.000	0.000	0.000	0.000
256	C	257	THR	0	-0.091	-0.058	67.287	-0.001	-0.001	0.000	0.000	0.000	0.000
257	C	258	PHE	0	-0.023	-0.013	61.449	0.000	0.000	0.000	0.000	0.000	0.000
258	C	259	THR	0	-0.011	0.006	57.873	0.001	0.001	0.000	0.000	0.000	0.000
259	C	260	CYS	0	-0.036	-0.019	56.450	0.000	0.000	0.000	0.000	0.000	0.000
260	C	261	ALA	0	-0.002	0.004	58.615	-0.001	-0.001	0.000	0.000	0.000	0.000
261	C	262	SER	0	-0.019	-0.019	55.647	0.000	0.000	0.000	0.000	0.000	0.000
262	C	263	GLU	-1	-0.783	-0.886	57.437	-0.015	-0.015	0.000	0.000	0.000	0.000
263	C	264	TYR	0	-0.038	-0.030	54.791	-0.001	-0.001	0.000	0.000	0.000	0.000
264	C	265	THR	0	-0.010	-0.002	58.427	0.001	0.001	0.000	0.000	0.000	0.000
265	C	266	GLY	0	0.028	0.008	58.291	0.000	0.000	0.000	0.000	0.000	0.000
266	C	267	ASN	0	-0.004	-0.010	58.938	-0.001	-0.001	0.000	0.000	0.000	0.000
267	C	268	TYR	0	0.032	0.013	57.629	-0.001	-0.001	0.000	0.000	0.000	0.000
268	C	269	GLN	0	-0.037	0.003	55.972	-0.001	-0.001	0.000	0.000	0.000	0.000
269	C	270	CYS	0	-0.008	-0.011	53.945	-0.001	-0.001	0.000	0.000	0.000	0.000
270	C	271	GLY	0	0.040	0.014	54.397	0.001	0.001	0.000	0.000	0.000	0.000
271	C	272	HIS	0	-0.077	-0.057	52.216	-0.002	-0.002	0.000	0.000	0.000	0.000
272	C	273	TYR	0	0.035	0.019	52.432	0.000	0.000	0.000	0.000	0.000	0.000
273	C	274	LYS	1	0.845	0.919	53.641	0.015	0.015	0.000	0.000	0.000	0.000
274	C	275	HIS	0	0.055	0.020	53.919	-0.001	-0.001	0.000	0.000	0.000	0.000
275	C	276	ILE	0	0.000	0.005	56.007	0.001	0.001	0.000	0.000	0.000	0.000
276	C	277	THR	0	-0.020	-0.033	56.738	-0.001	-0.001	0.000	0.000	0.000	0.000
277	C	278	SER	0	0.078	0.053	59.409	0.002	0.002	0.000	0.000	0.000	0.000
278	C	279	LYS	1	0.839	0.924	57.015	0.024	0.024	0.000	0.000	0.000	0.000
279	C	280	GLU	-1	-0.782	-0.883	62.024	-0.017	-0.017	0.000	0.000	0.000	0.000
280	C	281	THR	0	-0.040	-0.023	64.028	0.001	0.001	0.000	0.000	0.000	0.000
281	C	282	LEU	0	-0.038	-0.002	63.419	-0.001	-0.001	0.000	0.000	0.000	0.000
282	C	283	TYR	0	-0.072	-0.060	57.439	0.001	0.001	0.000	0.000	0.000	0.000
283	C	284	CYS	0	-0.033	-0.016	59.027	-0.001	-0.001	0.000	0.000	0.000	0.000
284	C	285	ILE	0	0.025	0.000	52.640	0.001	0.001	0.000	0.000	0.000	0.000
285	C	286	ASP	-1	-0.854	-0.909	54.079	-0.017	-0.017	0.000	0.000	0.000	0.000
286	C	287	GLY	0	0.070	0.028	49.904	0.001	0.001	0.000	0.000	0.000	0.000
287	C	288	ALA	0	-0.041	-0.024	48.844	-0.001	-0.001	0.000	0.000	0.000	0.000
288	C	289	LEU	0	-0.005	0.010	50.650	0.001	0.001	0.000	0.000	0.000	0.000
289	C	290	LEU	0	0.010	0.014	54.470	-0.002	-0.002	0.000	0.000	0.000	0.000
290	C	291	THR	0	-0.043	-0.014	56.900	0.001	0.001	0.000	0.000	0.000	0.000
291	C	292	LYS	1	0.940	0.968	60.655	0.011	0.011	0.000	0.000	0.000	0.000
292	C	293	SER	0	-0.024	-0.017	63.181	0.001	0.001	0.000	0.000	0.000	0.000
293	C	294	SER	0	0.053	0.025	66.638	-0.001	-0.001	0.000	0.000	0.000	0.000
294	C	295	GLU	-1	-0.826	-0.891	69.469	-0.014	-0.014	0.000	0.000	0.000	0.000
295	C	296	TYR	0	0.004	-0.013	62.402	0.000	0.000	0.000	0.000	0.000	0.000
296	C	297	LYS	1	0.879	0.927	67.702	0.013	0.013	0.000	0.000	0.000	0.000
297	C	298	GLY	0	0.063	0.040	65.065	0.001	0.001	0.000	0.000	0.000	0.000
298	C	299	PRO	0	-0.045	-0.013	62.372	0.000	0.000	0.000	0.000	0.000	0.000
299	C	300	ILE	0	0.020	0.018	61.662	-0.001	-0.001	0.000	0.000	0.000	0.000
300	C	301	THR	0	-0.034	-0.020	57.978	0.000	0.000	0.000	0.000	0.000	0.000
301	C	302	ASP	-1	-0.740	-0.859	56.079	-0.030	-0.030	0.000	0.000	0.000	0.000
302	C	303	VAL	0	-0.022	-0.008	59.344	0.001	0.001	0.000	0.000	0.000	0.000
303	C	304	PHE	0	0.026	-0.002	54.571	-0.001	-0.001	0.000	0.000	0.000	0.000
304	C	305	TYR	0	-0.008	-0.045	59.503	0.002	0.002	0.000	0.000	0.000	0.000
305	C	306	LYS	1	0.851	0.932	58.708	0.032	0.032	0.000	0.000	0.000	0.000
306	C	307	GLU	-1	-0.834	-0.875	61.208	-0.027	-0.027	0.000	0.000	0.000	0.000
307	C	308	ASN	0	-0.035	-0.038	61.576	-0.002	-0.002	0.000	0.000	0.000	0.000
308	C	309	SER	0	-0.002	-0.028	63.276	-0.001	-0.001	0.000	0.000	0.000	0.000
309	C	310	TYR	0	0.011	0.020	66.202	0.001	0.001	0.000	0.000	0.000	0.000
310	C	311	THR	0	-0.023	-0.034	69.121	-0.001	-0.001	0.000	0.000	0.000	0.000
311	C	312	THR	0	-0.036	0.002	72.170	0.001	0.001	0.000	0.000	0.000	0.000
312	C	313	THR	0	-0.036	-0.030	74.807	0.000	0.000	0.000	0.000	0.000	0.000
313	C	314	ILE	-1	-0.944	-0.954	77.634	-0.020	-0.020	0.000	0.000	0.000	0.000
314	C	601	HOH	0	-0.010	-0.018	48.189	-0.001	-0.001	0.000	0.000	0.000	0.000
315	C	602	HOH	0	-0.024	-0.019	76.481	0.000	0.000	0.000	0.000	0.000	0.000
316	C	603	HOH	0	-0.035	-0.034	23.924	0.007	0.007	0.000	0.000	0.000	0.000
317	C	604	HOH	0	0.005	-0.001	57.864	-0.001	-0.001	0.000	0.000	0.000	0.000
318	C	605	HOH	0	0.028	0.020	68.654	0.000	0.000	0.000	0.000	0.000	0.000
319	C	606	HOH	0	-0.052	-0.046	10.132	-0.013	-0.013	0.000	0.000	0.000	0.000
320	C	607	HOH	0	0.024	0.011	61.094	0.000	0.000	0.000	0.000	0.000	0.000
321	C	608	HOH	0	0.018	0.017	10.039	0.049	0.049	0.000	0.000	0.000	0.000
322	C	609	HOH	0	-0.015	-0.015	22.380	-0.002	-0.002	0.000	0.000	0.000	0.000
323	C	610	HOH	0	-0.030	-0.017	52.358	0.000	0.000	0.000	0.000	0.000	0.000
324	C	611	HOH	0	0.011	0.004	54.693	0.000	0.000	0.000	0.000	0.000	0.000
325	C	612	HOH	0	-0.001	0.000	25.490	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:VAL )