FMO DATABASE

FMODB ID: KR623

Calculation Name: 1CKQ-A-Xray309

Preferred Name: Type-2 restriction enzyme EcoRI

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1CKQ

Chain ID: A

ChEMBL ID: CHEMBL5729

UniProt ID: P00642

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	262
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3288937.367844
FMO2-HF: Nuclear repulsion	3186919.982622
FMO2-HF: Total energy	-102017.385222
FMO2-MP2: Total energy	-102316.18265

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:16:ACE )

Summations of interaction energy for fragment #1(A:16:ACE )

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.
-0.953	0.271	0.612	-0.753	-1.083	-0.002

Interaction energy analysis for fragmet #1(A:16:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.007

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	18	GLN	0	0.004	0.001	3.865	1.031	1.763	-0.005	-0.345	-0.382	0.000
4	A	19	GLY	0	0.069	0.037	7.052	0.132	0.132	0.000	0.000	0.000	0.000
5	A	20	VAL	0	0.048	0.015	6.601	0.127	0.127	0.000	0.000	0.000	0.000
6	A	21	ILE	0	0.014	0.015	6.149	0.105	0.105	0.000	0.000	0.000	0.000
7	A	22	GLY	0	-0.003	-0.004	2.682	-0.490	-0.464	0.604	-0.387	-0.243	0.000
8	A	23	ILE	0	-0.010	-0.003	3.300	0.643	0.964	0.000	0.086	-0.407	-0.002
9	A	24	PHE	0	-0.022	-0.021	6.120	0.064	0.064	0.000	0.000	0.000	0.000
10	A	25	GLY	0	0.039	0.020	4.848	0.017	0.017	0.000	0.000	0.000	0.000
11	A	26	ASP	-1	-0.954	-0.988	4.840	1.483	1.483	0.000	0.000	0.000	0.000
12	A	27	TYR	0	0.004	0.007	6.091	-0.147	-0.147	0.000	0.000	0.000	0.000
13	A	28	ALA	0	0.015	-0.009	8.711	-0.049	-0.049	0.000	0.000	0.000	0.000
14	A	29	LYS	1	0.936	0.965	5.467	-1.370	-1.370	0.000	0.000	0.000	0.000
15	A	30	ALA	0	-0.041	-0.011	9.722	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	31	HIS	0	-0.096	-0.051	11.736	-0.047	-0.047	0.000	0.000	0.000	0.000
17	A	32	ASP	-1	-0.936	-0.944	13.062	0.065	0.065	0.000	0.000	0.000	0.000
18	A	33	LEU	0	-0.043	-0.001	12.889	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	34	ALA	0	0.083	0.035	15.470	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	35	VAL	0	0.083	0.019	16.981	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	36	GLY	0	0.018	0.015	17.911	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	37	GLU	-1	-0.943	-0.986	17.337	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	38	VAL	0	0.002	0.012	12.435	0.001	0.001	0.000	0.000	0.000	0.000
24	A	39	SER	0	-0.009	-0.031	14.589	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	40	LYS	1	0.849	0.937	17.269	0.018	0.018	0.000	0.000	0.000	0.000
26	A	41	LEU	0	-0.030	-0.011	10.437	0.003	0.003	0.000	0.000	0.000	0.000
27	A	42	VAL	0	0.046	0.025	13.213	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	43	LYS	1	0.971	0.994	14.398	0.046	0.046	0.000	0.000	0.000	0.000
29	A	44	LYS	1	0.870	0.941	14.933	0.015	0.015	0.000	0.000	0.000	0.000
30	A	45	ALA	0	0.045	0.033	11.751	0.011	0.011	0.000	0.000	0.000	0.000
31	A	46	LEU	0	0.009	0.004	13.518	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	47	SER	0	-0.050	-0.034	16.371	0.014	0.014	0.000	0.000	0.000	0.000
33	A	48	ASN	0	-0.083	-0.033	13.969	0.041	0.041	0.000	0.000	0.000	0.000
34	A	49	GLU	-1	-0.910	-0.958	12.582	-0.291	-0.291	0.000	0.000	0.000	0.000
35	A	50	TYR	0	-0.039	-0.018	16.239	0.007	0.007	0.000	0.000	0.000	0.000
36	A	51	PRO	0	0.024	0.020	19.665	0.010	0.010	0.000	0.000	0.000	0.000
37	A	52	GLN	0	0.014	-0.003	21.895	0.002	0.002	0.000	0.000	0.000	0.000
38	A	53	LEU	0	0.026	0.031	22.012	0.004	0.004	0.000	0.000	0.000	0.000
39	A	54	SER	0	-0.063	-0.033	23.719	0.006	0.006	0.000	0.000	0.000	0.000
40	A	55	PHE	0	0.065	0.030	20.571	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	56	ARG	1	0.775	0.889	23.358	0.069	0.069	0.000	0.000	0.000	0.000
42	A	57	TYR	0	-0.008	-0.010	21.077	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	58	ARG	1	0.794	0.889	23.714	0.064	0.064	0.000	0.000	0.000	0.000
44	A	59	ASP	-1	-0.905	-0.953	25.622	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	60	SER	0	-0.034	-0.028	27.186	0.000	0.000	0.000	0.000	0.000	0.000
46	A	61	ILE	0	0.065	0.045	29.009	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	62	LYS	1	0.913	0.954	32.530	0.029	0.029	0.000	0.000	0.000	0.000
48	A	63	LYS	1	1.013	0.972	36.287	0.031	0.031	0.000	0.000	0.000	0.000
49	A	64	THR	0	-0.060	-0.026	38.461	0.000	0.000	0.000	0.000	0.000	0.000
50	A	65	GLU	-1	-0.798	-0.893	34.021	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	66	ILE	0	0.025	0.013	34.264	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	67	ASN	0	-0.041	-0.031	37.056	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	68	GLU	-1	-0.968	-0.969	39.459	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	69	ALA	0	0.016	-0.001	36.481	0.000	0.000	0.000	0.000	0.000	0.000
55	A	70	LEU	0	-0.003	-0.016	38.278	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	71	LYS	1	0.914	0.967	40.434	0.033	0.033	0.000	0.000	0.000	0.000
57	A	72	LYS	1	0.895	0.955	38.908	0.044	0.044	0.000	0.000	0.000	0.000
58	A	73	ILE	0	-0.044	0.001	37.613	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	74	ASP	-1	-0.847	-0.934	42.007	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	75	PRO	0	-0.013	-0.004	45.360	0.000	0.000	0.000	0.000	0.000	0.000
61	A	76	ASP	-1	-0.945	-0.955	47.970	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	77	LEU	0	-0.055	-0.021	42.022	0.000	0.000	0.000	0.000	0.000	0.000
63	A	78	GLY	0	0.010	0.002	43.098	0.000	0.000	0.000	0.000	0.000	0.000
64	A	79	GLY	0	-0.007	-0.007	43.718	0.001	0.001	0.000	0.000	0.000	0.000
65	A	80	THR	0	-0.015	-0.015	45.555	0.002	0.002	0.000	0.000	0.000	0.000
66	A	81	LEU	0	-0.055	-0.045	42.687	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	82	PHE	0	0.031	0.024	45.708	0.001	0.001	0.000	0.000	0.000	0.000
68	A	83	VAL	0	0.029	0.029	43.730	0.001	0.001	0.000	0.000	0.000	0.000
69	A	84	SER	0	0.038	0.002	43.659	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	85	ASN	0	-0.020	-0.003	41.066	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	86	SER	0	-0.001	0.001	39.908	0.000	0.000	0.000	0.000	0.000	0.000
72	A	87	SER	0	-0.044	-0.026	34.870	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	88	ILE	0	-0.005	0.014	30.984	0.002	0.002	0.000	0.000	0.000	0.000
74	A	89	LYS	1	0.973	0.968	29.163	0.024	0.024	0.000	0.000	0.000	0.000
75	A	90	PRO	0	0.003	0.026	25.545	0.004	0.004	0.000	0.000	0.000	0.000
76	A	91	ASP	-1	-0.844	-0.926	23.994	-0.054	-0.054	0.000	0.000	0.000	0.000
77	A	92	GLY	0	0.051	0.028	21.178	0.004	0.004	0.000	0.000	0.000	0.000
78	A	93	GLY	0	-0.049	-0.015	21.251	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	94	ILE	0	-0.019	-0.021	23.525	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	95	VAL	0	-0.004	0.005	18.943	0.010	0.010	0.000	0.000	0.000	0.000
81	A	96	GLU	-1	-0.805	-0.904	22.351	-0.071	-0.071	0.000	0.000	0.000	0.000
82	A	97	VAL	0	0.033	0.014	23.442	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	98	LYS	1	0.890	0.966	25.263	0.061	0.061	0.000	0.000	0.000	0.000
84	A	99	ASP	-1	-0.735	-0.872	28.240	-0.073	-0.073	0.000	0.000	0.000	0.000
85	A	100	ASP	-1	-0.805	-0.930	30.205	-0.069	-0.069	0.000	0.000	0.000	0.000
86	A	101	TYR	0	-0.095	-0.033	32.920	0.007	0.007	0.000	0.000	0.000	0.000
87	A	102	GLY	0	-0.075	-0.030	33.643	0.004	0.004	0.000	0.000	0.000	0.000
88	A	103	GLU	-1	-0.919	-0.967	33.446	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	104	TRP	0	-0.080	-0.044	26.371	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	105	ARG	1	0.809	0.892	27.442	0.083	0.083	0.000	0.000	0.000	0.000
91	A	106	VAL	0	-0.005	-0.013	24.702	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	107	VAL	0	-0.017	-0.003	20.003	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	108	LEU	0	-0.005	-0.004	17.127	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	109	VAL	0	0.018	0.017	21.296	0.018	0.018	0.000	0.000	0.000	0.000
95	A	110	ALA	0	0.008	0.020	19.145	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	111	GLU	-1	-0.872	-0.952	21.152	-0.044	-0.044	0.000	0.000	0.000	0.000
97	A	112	ALA	0	0.016	0.013	20.324	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	113	LYS	1	0.857	0.942	22.274	0.061	0.061	0.000	0.000	0.000	0.000
99	A	114	HIS	0	0.100	0.047	21.543	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	115	GLN	0	-0.103	-0.062	25.990	0.001	0.001	0.000	0.000	0.000	0.000
101	A	116	GLY	0	0.030	0.036	28.026	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	117	LYS	1	0.971	0.973	28.320	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	118	ASP	-1	-0.791	-0.902	30.293	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	119	ILE	0	0.062	0.031	25.009	0.003	0.003	0.000	0.000	0.000	0.000
105	A	120	ILE	0	0.006	-0.003	26.803	0.004	0.004	0.000	0.000	0.000	0.000
106	A	121	ASN	0	-0.010	-0.012	29.480	0.005	0.005	0.000	0.000	0.000	0.000
107	A	122	ILE	0	0.014	0.002	30.639	0.002	0.002	0.000	0.000	0.000	0.000
108	A	123	ARG	1	0.905	0.961	26.814	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	124	ASN	0	-0.013	0.002	30.891	0.007	0.007	0.000	0.000	0.000	0.000
110	A	125	GLY	0	0.022	-0.004	34.033	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	126	LEU	0	-0.067	-0.026	36.000	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	127	LEU	0	-0.009	0.011	37.571	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	128	VAL	0	0.003	0.007	37.219	0.000	0.000	0.000	0.000	0.000	0.000
114	A	129	GLY	0	0.039	0.008	40.320	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	130	LYS	1	0.905	0.940	42.936	0.007	0.007	0.000	0.000	0.000	0.000
116	A	131	ARG	1	0.920	0.952	46.355	0.002	0.002	0.000	0.000	0.000	0.000
117	A	132	GLY	0	0.006	0.033	43.803	0.001	0.001	0.000	0.000	0.000	0.000
118	A	133	ASP	-1	-0.898	-0.966	44.235	0.000	0.000	0.000	0.000	0.000	0.000
119	A	134	GLN	0	-0.047	-0.016	40.844	0.000	0.000	0.000	0.000	0.000	0.000
120	A	135	ASP	-1	-0.849	-0.936	36.829	0.003	0.003	0.000	0.000	0.000	0.000
121	A	136	LEU	0	-0.026	-0.009	33.523	0.000	0.000	0.000	0.000	0.000	0.000
122	A	137	MET	0	-0.038	-0.021	35.593	0.000	0.000	0.000	0.000	0.000	0.000
123	A	138	ALA	0	-0.013	-0.005	36.082	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	139	ALA	0	0.025	0.019	33.723	0.001	0.001	0.000	0.000	0.000	0.000
125	A	140	GLY	0	0.002	0.006	35.066	0.000	0.000	0.000	0.000	0.000	0.000
126	A	141	ASN	0	0.033	-0.007	35.062	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	142	ALA	0	0.031	0.020	33.791	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	143	ILE	0	0.030	0.023	27.421	0.000	0.000	0.000	0.000	0.000	0.000
129	A	144	GLU	-1	-0.818	-0.924	31.153	-0.042	-0.042	0.000	0.000	0.000	0.000
130	A	145	ARG	1	0.919	0.956	31.857	0.030	0.030	0.000	0.000	0.000	0.000
131	A	146	SER	0	-0.043	-0.031	28.682	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	147	HIS	0	0.008	-0.001	30.421	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	148	LYS	1	0.906	0.975	32.596	0.040	0.040	0.000	0.000	0.000	0.000
134	A	149	ASN	0	0.012	-0.017	29.037	0.004	0.004	0.000	0.000	0.000	0.000
135	A	150	ILE	0	0.023	0.031	27.822	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	151	SER	0	0.000	-0.003	30.241	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	152	GLU	-1	-0.960	-0.978	32.808	-0.044	-0.044	0.000	0.000	0.000	0.000
138	A	153	ILE	0	-0.004	-0.009	27.503	0.001	0.001	0.000	0.000	0.000	0.000
139	A	154	ALA	0	0.006	0.012	30.926	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	155	ASN	0	0.012	0.001	32.188	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	156	PHE	0	-0.052	-0.027	30.452	0.002	0.002	0.000	0.000	0.000	0.000
142	A	157	MET	0	-0.024	-0.005	26.553	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	158	LEU	0	0.013	0.025	32.098	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	159	SER	0	0.003	-0.002	34.584	0.001	0.001	0.000	0.000	0.000	0.000
145	A	160	GLU	-1	-0.863	-0.907	29.693	-0.090	-0.090	0.000	0.000	0.000	0.000
146	A	161	SER	0	-0.027	-0.029	30.073	0.002	0.002	0.000	0.000	0.000	0.000
147	A	162	HIS	0	-0.044	-0.031	24.207	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	163	PHE	0	0.000	-0.003	25.893	0.010	0.010	0.000	0.000	0.000	0.000
149	A	164	PRO	0	0.021	0.009	21.606	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	165	TYR	0	-0.031	-0.015	22.137	0.003	0.003	0.000	0.000	0.000	0.000
151	A	166	VAL	0	0.006	-0.004	17.480	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	167	LEU	0	-0.044	-0.023	20.906	0.016	0.016	0.000	0.000	0.000	0.000
153	A	168	PHE	0	0.006	0.001	15.090	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	169	LEU	0	-0.059	-0.032	20.187	0.019	0.019	0.000	0.000	0.000	0.000
155	A	170	GLU	-1	-0.786	-0.901	19.601	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	171	GLY	0	0.053	0.018	22.337	0.005	0.005	0.000	0.000	0.000	0.000
157	A	172	SER	0	-0.054	-0.048	24.940	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	173	ASN	0	-0.011	-0.020	27.416	0.000	0.000	0.000	0.000	0.000	0.000
159	A	174	PHE	0	-0.008	-0.008	24.294	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	175	LEU	0	0.045	0.040	23.923	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	176	THR	0	0.017	-0.005	21.944	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	177	GLU	-1	-0.951	-0.964	20.562	-0.055	-0.055	0.000	0.000	0.000	0.000
163	A	178	ASN	0	-0.007	-0.013	24.900	0.001	0.001	0.000	0.000	0.000	0.000
164	A	179	ILE	0	0.046	0.044	24.037	0.003	0.003	0.000	0.000	0.000	0.000
165	A	180	SER	0	-0.002	-0.012	26.753	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	181	ILE	0	-0.036	-0.013	26.353	0.005	0.005	0.000	0.000	0.000	0.000
167	A	182	THR	0	0.004	0.004	29.525	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	183	ARG	1	0.848	0.966	31.390	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	184	PRO	0	-0.005	-0.025	34.041	0.001	0.001	0.000	0.000	0.000	0.000
170	A	185	ASP	-1	-0.877	-0.928	35.765	0.016	0.016	0.000	0.000	0.000	0.000
171	A	186	GLY	0	0.008	0.012	35.985	0.000	0.000	0.000	0.000	0.000	0.000
172	A	187	ARG	1	0.877	0.940	36.141	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	188	VAL	0	0.021	0.001	32.792	0.001	0.001	0.000	0.000	0.000	0.000
174	A	189	VAL	0	-0.005	-0.004	33.158	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	190	ASN	0	-0.003	-0.006	31.803	0.001	0.001	0.000	0.000	0.000	0.000
176	A	191	LEU	0	-0.015	-0.002	29.039	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	192	GLU	-1	-0.922	-0.960	29.954	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	193	TYR	0	0.006	-0.006	27.376	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	194	ASN	0	0.014	0.010	29.278	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	195	SER	0	0.039	0.032	32.123	0.001	0.001	0.000	0.000	0.000	0.000
181	A	196	GLY	0	0.045	0.012	33.845	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	197	ILE	0	-0.047	-0.020	36.038	0.001	0.001	0.000	0.000	0.000	0.000
183	A	198	LEU	0	-0.004	-0.029	30.885	0.001	0.001	0.000	0.000	0.000	0.000
184	A	199	ASN	0	-0.003	0.024	28.130	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	200	ARG	1	0.781	0.875	30.114	0.034	0.034	0.000	0.000	0.000	0.000
186	A	201	LEU	0	0.063	0.039	24.718	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	202	ASP	-1	-0.867	-0.932	28.743	-0.063	-0.063	0.000	0.000	0.000	0.000
188	A	203	ARG	1	0.757	0.897	31.669	0.038	0.038	0.000	0.000	0.000	0.000
189	A	204	LEU	0	0.023	-0.007	26.483	0.001	0.001	0.000	0.000	0.000	0.000
190	A	205	THR	0	0.057	0.037	28.603	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	206	ALA	0	-0.012	0.003	30.092	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	207	ALA	0	-0.020	-0.010	28.679	0.000	0.000	0.000	0.000	0.000	0.000
193	A	208	ASN	0	0.025	0.007	25.085	0.007	0.007	0.000	0.000	0.000	0.000
194	A	209	TYR	0	0.001	-0.019	28.716	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	210	GLY	0	0.004	0.016	30.240	0.002	0.002	0.000	0.000	0.000	0.000
196	A	211	MET	0	-0.073	-0.027	26.556	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	212	PRO	0	-0.003	-0.010	23.134	0.003	0.003	0.000	0.000	0.000	0.000
198	A	213	ILE	0	0.035	0.024	21.601	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	214	ASN	0	-0.012	-0.017	17.282	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	215	SER	0	-0.022	-0.005	17.445	-0.032	-0.032	0.000	0.000	0.000	0.000
201	A	216	ASN	0	-0.007	-0.002	16.925	0.053	0.053	0.000	0.000	0.000	0.000
202	A	217	LEU	0	-0.059	-0.048	19.264	0.008	0.008	0.000	0.000	0.000	0.000
203	A	218	CYS	0	-0.026	0.020	21.188	0.022	0.022	0.000	0.000	0.000	0.000
204	A	219	ILE	0	0.002	-0.007	23.085	0.013	0.013	0.000	0.000	0.000	0.000
205	A	220	ASN	0	0.043	0.016	25.620	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	221	LYS	1	0.917	0.966	29.087	0.102	0.102	0.000	0.000	0.000	0.000
207	A	222	PHE	0	0.064	0.018	31.242	0.005	0.005	0.000	0.000	0.000	0.000
208	A	223	VAL	0	-0.029	0.008	34.903	0.001	0.001	0.000	0.000	0.000	0.000
209	A	224	ASN	0	0.039	-0.009	37.174	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	225	HIS	0	-0.014	0.008	40.982	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	226	LYS	1	0.878	0.911	43.640	0.046	0.046	0.000	0.000	0.000	0.000
212	A	227	ASP	-1	-0.928	-0.939	45.786	-0.044	-0.044	0.000	0.000	0.000	0.000
213	A	228	LYS	1	0.966	0.972	43.578	0.049	0.049	0.000	0.000	0.000	0.000
214	A	229	SER	0	0.010	0.010	40.300	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	230	ILE	0	0.005	0.003	37.565	0.003	0.003	0.000	0.000	0.000	0.000
216	A	231	MET	0	0.023	0.041	33.226	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	232	LEU	0	-0.094	-0.044	32.057	0.003	0.003	0.000	0.000	0.000	0.000
218	A	233	GLN	0	0.014	0.000	29.930	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	234	ALA	0	-0.012	0.001	27.229	0.005	0.005	0.000	0.000	0.000	0.000
220	A	235	ALA	0	0.028	0.025	25.234	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	236	SER	0	0.019	0.011	20.075	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	237	ILE	0	-0.021	-0.015	21.699	0.003	0.003	0.000	0.000	0.000	0.000
223	A	238	TYR	0	0.050	0.027	15.277	0.004	0.004	0.000	0.000	0.000	0.000
224	A	239	THR	0	-0.040	-0.031	19.220	0.021	0.021	0.000	0.000	0.000	0.000
225	A	240	GLN	0	0.022	0.031	14.714	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	241	GLY	0	-0.016	-0.023	18.777	0.015	0.015	0.000	0.000	0.000	0.000
227	A	242	ASP	-1	-0.816	-0.908	17.783	-0.051	-0.051	0.000	0.000	0.000	0.000
228	A	243	GLY	0	-0.052	-0.036	20.523	0.012	0.012	0.000	0.000	0.000	0.000
229	A	244	ARG	1	0.834	0.912	17.950	-0.043	-0.043	0.000	0.000	0.000	0.000
230	A	245	GLU	-1	-0.899	-0.947	17.788	0.034	0.034	0.000	0.000	0.000	0.000
231	A	246	TRP	0	-0.054	-0.041	13.247	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	247	ASP	-1	-0.828	-0.913	8.775	0.169	0.169	0.000	0.000	0.000	0.000
233	A	248	SER	0	0.052	-0.003	11.460	-0.061	-0.061	0.000	0.000	0.000	0.000
234	A	249	LYS	1	0.878	0.962	3.273	0.458	0.678	0.013	-0.081	-0.152	0.000
235	A	250	ILE	0	0.000	-0.008	7.596	-0.256	-0.256	0.000	0.000	0.000	0.000
236	A	251	MET	0	-0.022	0.008	9.055	-0.050	-0.050	0.000	0.000	0.000	0.000
237	A	252	PHE	0	0.006	-0.013	7.291	0.012	0.012	0.000	0.000	0.000	0.000
238	A	253	GLU	-1	-0.913	-0.960	4.681	-2.535	-2.610	0.000	-0.026	0.101	0.000
239	A	254	ILE	0	-0.008	0.010	9.030	0.046	0.046	0.000	0.000	0.000	0.000
240	A	255	MET	0	-0.016	-0.007	12.582	0.042	0.042	0.000	0.000	0.000	0.000
241	A	256	PHE	0	0.017	0.007	10.817	0.043	0.043	0.000	0.000	0.000	0.000
242	A	257	ASP	-1	-0.877	-0.935	12.376	-0.418	-0.418	0.000	0.000	0.000	0.000
243	A	258	ILE	0	0.005	-0.005	13.809	0.060	0.060	0.000	0.000	0.000	0.000
244	A	259	SER	0	-0.013	-0.013	16.045	0.047	0.047	0.000	0.000	0.000	0.000
245	A	260	THR	0	0.026	0.003	14.590	0.036	0.036	0.000	0.000	0.000	0.000
246	A	261	THR	0	-0.055	-0.035	17.312	0.028	0.028	0.000	0.000	0.000	0.000
247	A	262	SER	0	0.008	-0.018	19.812	0.023	0.023	0.000	0.000	0.000	0.000
248	A	263	LEU	0	0.009	0.018	18.766	0.019	0.019	0.000	0.000	0.000	0.000
249	A	264	ARG	1	0.902	0.963	19.405	0.227	0.227	0.000	0.000	0.000	0.000
250	A	265	VAL	0	-0.068	-0.024	23.110	0.013	0.013	0.000	0.000	0.000	0.000
251	A	266	LEU	0	0.004	-0.003	25.287	0.012	0.012	0.000	0.000	0.000	0.000
252	A	267	GLY	0	0.011	0.020	26.116	0.008	0.008	0.000	0.000	0.000	0.000
253	A	268	ARG	1	0.891	0.935	26.936	0.097	0.097	0.000	0.000	0.000	0.000
254	A	269	ASP	-1	-0.829	-0.896	29.809	-0.072	-0.072	0.000	0.000	0.000	0.000
255	A	270	LEU	0	0.022	-0.010	24.334	0.001	0.001	0.000	0.000	0.000	0.000
256	A	271	PHE	0	-0.014	0.002	28.231	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	272	GLU	-1	-0.865	-0.946	29.635	-0.057	-0.057	0.000	0.000	0.000	0.000
258	A	273	GLN	0	-0.109	-0.052	28.284	0.007	0.007	0.000	0.000	0.000	0.000
259	A	274	LEU	0	-0.060	-0.032	23.535	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	275	THR	0	-0.042	-0.002	27.253	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	276	SER	0	-0.088	-0.039	30.408	0.005	0.005	0.000	0.000	0.000	0.000
262	A	277	LYS	0	-0.082	-0.021	27.599	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ACE )