FMO DATABASE

FMODB ID: Q17GY

Calculation Name: 2CG8-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CG8

Chain ID: A

ChEMBL ID:

UniProt ID: P59657

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	247
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3004534.111516
FMO2-HF: Nuclear repulsion	2907420.123323
FMO2-HF: Total energy	-97113.988193
FMO2-MP2: Total energy	-97400.159707

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:MET )

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

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.
-4.341	2.602	3.075	-2.838	-7.177	-0.002

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : 0.000

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	3	GLN	0	0.021	-0.036	3.434	-1.202	1.471	0.016	-1.427	-1.262	0.004
4	A	4	LEU	0	-0.028	0.024	6.117	0.171	0.171	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.004	-0.028	9.268	0.336	0.336	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.041	-0.011	11.983	-0.015	-0.015	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.912	0.953	14.051	0.609	0.609	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.857	-0.960	17.518	-0.161	-0.161	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.001	0.019	20.239	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.938	-0.976	22.032	-0.063	-0.063	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.010	-0.003	21.821	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.018	0.010	27.119	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.001	0.001	29.297	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.020	0.011	31.324	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	HIS	0	0.014	0.048	27.451	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.011	0.004	31.497	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.033	-0.014	32.439	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.059	-0.026	35.773	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.060	0.016	38.327	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.052	0.007	40.509	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.821	-0.911	34.394	0.020	0.020	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.821	0.921	34.262	-0.051	-0.051	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.934	-0.966	37.336	0.014	0.014	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.028	0.001	38.668	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.006	-0.001	34.929	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.095	-0.065	31.448	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.885	0.962	28.365	0.064	0.064	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.013	-0.005	25.581	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.014	0.005	21.803	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.004	0.010	18.336	0.013	0.013	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.023	0.015	16.048	-0.047	-0.047	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.030	0.005	13.168	0.053	0.053	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.028	-0.012	7.233	-0.128	-0.128	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.005	-0.019	8.316	0.283	0.283	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.020	0.016	2.845	-2.272	-1.448	0.420	-0.359	-0.884	0.000
36	A	36	TYR	0	0.021	-0.008	2.961	1.047	2.543	1.334	-0.871	-1.959	0.002
37	A	37	ASP	-1	-0.828	-0.918	2.875	-4.825	-4.286	0.691	0.235	-1.465	-0.009
38	A	38	MET	0	-0.067	-0.037	3.964	0.295	0.463	0.007	-0.008	-0.166	0.000
39	A	39	THR	0	-0.017	0.012	6.704	0.266	0.266	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.936	0.943	8.484	0.097	0.097	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.020	0.015	10.287	0.041	0.041	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.070	-0.029	10.813	0.026	0.026	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.027	-0.007	12.293	0.039	0.039	0.000	0.000	0.000	0.000
44	A	44	NME	0	-0.033	-0.002	14.336	0.053	0.053	0.000	0.000	0.000	0.000
45	A	50	ACE	0	0.002	-0.031	10.336	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	51	VAL	0	0.037	0.003	10.409	0.116	0.116	0.000	0.000	0.000	0.000
47	A	52	HIS	0	0.047	0.037	13.162	-0.086	-0.086	0.000	0.000	0.000	0.000
48	A	53	TYR	0	0.005	0.004	13.789	0.023	0.023	0.000	0.000	0.000	0.000
49	A	54	GLY	0	0.058	0.016	17.408	0.022	0.022	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.920	-0.974	19.336	0.038	0.038	0.000	0.000	0.000	0.000
51	A	56	LEU	0	0.033	0.027	13.570	0.015	0.015	0.000	0.000	0.000	0.000
52	A	57	CYS	0	-0.081	-0.042	17.925	0.006	0.006	0.000	0.000	0.000	0.000
53	A	58	GLN	0	0.055	0.012	20.227	0.013	0.013	0.000	0.000	0.000	0.000
54	A	59	GLN	0	0.012	0.046	19.952	0.026	0.026	0.000	0.000	0.000	0.000
55	A	60	TRP	0	0.011	-0.012	14.123	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	61	THR	0	0.013	0.014	21.061	0.001	0.001	0.000	0.000	0.000	0.000
57	A	62	THR	0	-0.037	-0.016	24.284	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	63	TRP	0	-0.016	-0.031	18.096	0.002	0.002	0.000	0.000	0.000	0.000
59	A	64	PHE	0	-0.046	-0.028	22.977	0.003	0.003	0.000	0.000	0.000	0.000
60	A	65	GLN	0	-0.062	-0.062	25.254	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	66	GLU	-1	-0.869	-0.882	26.585	0.105	0.105	0.000	0.000	0.000	0.000
62	A	67	THR	0	-0.072	-0.057	29.555	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	68	SER	0	-0.030	-0.018	30.660	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	69	GLU	-1	-0.823	-0.899	27.252	0.092	0.092	0.000	0.000	0.000	0.000
65	A	70	ASP	-1	-0.883	-0.940	30.448	0.052	0.052	0.000	0.000	0.000	0.000
66	A	71	LEU	0	-0.038	-0.026	27.795	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	72	ILE	0	0.033	0.004	25.096	0.006	0.006	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.858	-0.938	22.935	0.100	0.100	0.000	0.000	0.000	0.000
69	A	74	THR	0	-0.028	-0.002	22.508	0.021	0.021	0.000	0.000	0.000	0.000
70	A	75	VAL	0	0.042	0.020	23.302	0.016	0.016	0.000	0.000	0.000	0.000
71	A	76	ALA	0	0.001	-0.015	19.426	0.012	0.012	0.000	0.000	0.000	0.000
72	A	77	TYR	0	-0.014	-0.014	18.467	0.047	0.047	0.000	0.000	0.000	0.000
73	A	78	LYS	1	0.926	0.990	18.725	-0.083	-0.083	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.014	-0.014	18.141	0.021	0.021	0.000	0.000	0.000	0.000
75	A	80	VAL	0	-0.031	0.006	13.244	0.034	0.034	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.905	-0.963	14.953	0.343	0.343	0.000	0.000	0.000	0.000
77	A	82	ARG	1	0.920	0.936	16.887	-0.147	-0.147	0.000	0.000	0.000	0.000
78	A	83	THR	0	-0.024	-0.020	12.627	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	84	PHE	0	-0.054	-0.041	8.628	0.058	0.058	0.000	0.000	0.000	0.000
80	A	85	GLU	-1	-0.979	-0.966	13.346	0.290	0.290	0.000	0.000	0.000	0.000
81	A	86	SER	0	-0.028	-0.020	16.507	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	87	TYR	0	-0.074	-0.065	12.438	-0.064	-0.064	0.000	0.000	0.000	0.000
83	A	88	PRO	0	0.021	0.010	11.510	0.166	0.166	0.000	0.000	0.000	0.000
84	A	89	LEU	0	-0.022	0.015	8.761	0.101	0.101	0.000	0.000	0.000	0.000
85	A	90	VAL	0	-0.043	-0.008	7.232	0.546	0.546	0.000	0.000	0.000	0.000
86	A	91	GLN	0	0.022	-0.004	3.151	-1.554	-0.672	0.601	-0.340	-1.142	0.001
87	A	92	GLU	-1	-0.851	-0.922	4.542	1.985	2.305	0.006	-0.064	-0.262	0.000
88	A	93	MET	0	-0.052	0.000	6.327	-0.162	-0.121	0.000	-0.004	-0.037	0.000
89	A	94	LYS	1	0.962	0.988	9.350	-0.123	-0.123	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.008	0.005	11.668	-0.114	-0.114	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.846	-0.919	15.069	-0.068	-0.068	0.000	0.000	0.000	0.000
92	A	97	LEU	0	-0.028	-0.028	17.695	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	98	LYS	1	0.945	0.970	20.001	0.117	0.117	0.000	0.000	0.000	0.000
94	A	99	LYS	1	0.889	0.935	23.722	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	100	PRO	0	-0.008	-0.005	26.763	0.000	0.000	0.000	0.000	0.000	0.000
96	A	101	TRP	0	-0.030	-0.020	29.305	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	102	ALA	0	0.036	0.026	30.750	0.005	0.005	0.000	0.000	0.000	0.000
98	A	103	PRO	0	-0.014	0.019	32.745	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	104	VAL	0	0.037	0.022	32.887	0.004	0.004	0.000	0.000	0.000	0.000
100	A	105	HIS	0	-0.016	-0.036	36.160	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	106	LEU	0	-0.047	-0.028	36.171	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	107	SER	0	-0.017	-0.008	35.793	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.054	-0.028	30.444	0.000	0.000	0.000	0.000	0.000	0.000
104	A	109	ASP	-1	-0.904	-0.939	26.041	-0.094	-0.094	0.000	0.000	0.000	0.000
105	A	110	THR	0	0.014	-0.020	24.511	0.007	0.007	0.000	0.000	0.000	0.000
106	A	111	CYS	0	-0.029	-0.003	26.298	0.001	0.001	0.000	0.000	0.000	0.000
107	A	112	SER	0	-0.067	-0.042	20.750	0.009	0.009	0.000	0.000	0.000	0.000
108	A	113	VAL	0	0.066	0.041	21.353	0.008	0.008	0.000	0.000	0.000	0.000
109	A	114	THR	0	-0.037	-0.014	16.407	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	115	ILE	0	0.010	0.023	15.195	0.021	0.021	0.000	0.000	0.000	0.000
111	A	116	HIS	0	-0.132	-0.092	8.840	-0.179	-0.179	0.000	0.000	0.000	0.000
112	A	117	ARG	1	0.955	0.996	11.333	-0.449	-0.449	0.000	0.000	0.000	0.000
113	A	118	ARG	1	0.926	0.940	5.319	-0.849	-0.849	0.000	0.000	0.000	0.000
114	A	119	LYS	1	0.869	0.956	6.531	-1.378	-1.378	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.027	0.014	6.742	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	121	ARG	1	0.873	0.931	9.078	-0.443	-0.443	0.000	0.000	0.000	0.000
117	A	122	ALA	0	0.037	0.000	11.229	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	123	PHE	0	-0.054	-0.023	14.838	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	124	ILE	0	0.031	0.014	18.328	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	125	ALA	0	0.003	0.000	21.380	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	126	LEU	0	0.014	0.008	24.605	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	127	GLY	0	0.016	0.004	27.754	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	128	SER	0	-0.019	-0.026	31.442	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	129	ASN	0	-0.013	-0.031	34.682	0.000	0.000	0.000	0.000	0.000	0.000
125	A	130	MET	0	-0.047	-0.026	38.430	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	131	GLY	0	0.068	0.050	39.220	0.003	0.003	0.000	0.000	0.000	0.000
127	A	132	ASP	-1	-0.907	-0.952	39.240	0.084	0.084	0.000	0.000	0.000	0.000
128	A	133	LYS	1	0.897	0.940	37.094	-0.076	-0.076	0.000	0.000	0.000	0.000
129	A	134	GLN	0	0.041	0.003	34.426	0.008	0.008	0.000	0.000	0.000	0.000
130	A	135	ALA	0	-0.005	0.024	33.680	0.006	0.006	0.000	0.000	0.000	0.000
131	A	136	ASN	0	-0.025	-0.018	33.540	0.003	0.003	0.000	0.000	0.000	0.000
132	A	137	LEU	0	0.046	0.031	29.851	0.006	0.006	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.963	0.973	29.133	-0.113	-0.113	0.000	0.000	0.000	0.000
134	A	139	GLN	0	-0.011	0.001	29.100	0.002	0.002	0.000	0.000	0.000	0.000
135	A	140	ALA	0	0.066	0.038	27.270	0.006	0.006	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.009	0.014	24.147	0.012	0.012	0.000	0.000	0.000	0.000
137	A	142	ASP	-1	-0.911	-0.976	24.394	0.158	0.158	0.000	0.000	0.000	0.000
138	A	143	LYS	1	0.849	0.936	25.733	-0.129	-0.129	0.000	0.000	0.000	0.000
139	A	144	LEU	0	0.024	-0.005	20.809	0.009	0.009	0.000	0.000	0.000	0.000
140	A	145	ARG	1	0.939	0.989	21.132	-0.179	-0.179	0.000	0.000	0.000	0.000
141	A	146	ALA	0	-0.034	-0.012	21.767	0.012	0.012	0.000	0.000	0.000	0.000
142	A	147	ARG	1	0.791	0.900	21.356	-0.187	-0.187	0.000	0.000	0.000	0.000
143	A	148	GLY	0	0.081	0.039	19.144	0.016	0.016	0.000	0.000	0.000	0.000
144	A	149	ILE	0	-0.035	0.008	16.466	0.049	0.049	0.000	0.000	0.000	0.000
145	A	150	HIS	0	-0.051	-0.041	14.270	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	151	ILE	0	-0.007	-0.023	16.418	0.006	0.006	0.000	0.000	0.000	0.000
147	A	152	LEU	0	-0.024	0.004	12.283	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	153	LYS	1	0.905	0.944	16.845	-0.210	-0.210	0.000	0.000	0.000	0.000
149	A	154	GLU	-1	-0.955	-0.981	19.693	0.176	0.176	0.000	0.000	0.000	0.000
150	A	155	SER	0	0.027	0.032	22.974	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	156	SER	0	-0.077	-0.049	25.563	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	157	VAL	0	0.021	0.002	29.082	0.004	0.004	0.000	0.000	0.000	0.000
153	A	158	LEU	0	0.018	0.002	30.876	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	159	ALA	0	-0.030	0.005	33.762	0.000	0.000	0.000	0.000	0.000	0.000
155	A	160	NME	0	-0.027	-0.017	35.457	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	169	ACE	0	0.036	0.004	40.893	0.000	0.000	0.000	0.000	0.000	0.000
157	A	170	SER	0	-0.026	-0.030	40.340	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	171	PHE	0	-0.021	-0.006	35.013	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	172	ALA	0	-0.029	-0.005	34.522	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	173	ASN	0	0.008	-0.003	30.342	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	174	GLN	0	0.021	0.006	26.243	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	175	VAL	0	-0.009	0.009	21.854	0.004	0.004	0.000	0.000	0.000	0.000
163	A	176	VAL	0	0.004	0.014	19.970	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	177	GLU	-1	-0.839	-0.897	14.678	0.320	0.320	0.000	0.000	0.000	0.000
165	A	178	VAL	0	-0.007	-0.016	15.373	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	179	GLU	-1	-0.936	-0.982	9.169	0.749	0.749	0.000	0.000	0.000	0.000
167	A	180	THR	0	0.017	0.013	11.896	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	181	TRP	0	0.065	0.032	10.885	0.103	0.103	0.000	0.000	0.000	0.000
169	A	182	LEU	0	-0.028	-0.022	11.800	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	183	PRO	0	0.034	0.015	14.215	0.029	0.029	0.000	0.000	0.000	0.000
171	A	184	ALA	0	0.018	0.016	15.196	-0.039	-0.039	0.000	0.000	0.000	0.000
172	A	185	GLN	0	-0.039	-0.058	17.162	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	186	ASP	-1	-0.845	-0.915	18.175	0.260	0.260	0.000	0.000	0.000	0.000
174	A	187	LEU	0	-0.029	-0.021	16.302	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	188	LEU	0	0.019	0.020	19.349	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	189	GLU	-1	-0.844	-0.903	22.370	0.165	0.165	0.000	0.000	0.000	0.000
177	A	190	THR	0	-0.084	-0.039	20.882	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	191	LEU	0	0.006	-0.017	21.780	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	192	LEU	0	0.039	0.018	24.586	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	193	ALA	0	-0.037	-0.021	26.822	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	194	ILE	0	-0.021	-0.015	24.386	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	195	GLU	-1	-0.796	-0.898	28.430	0.131	0.131	0.000	0.000	0.000	0.000
183	A	196	SER	0	-0.058	-0.019	30.875	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	197	GLU	-1	-0.923	-0.940	29.358	0.134	0.134	0.000	0.000	0.000	0.000
185	A	198	LEU	0	-0.095	-0.051	30.621	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	199	GLY	0	0.002	-0.003	34.339	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	200	ARG	1	0.864	0.914	34.266	-0.102	-0.102	0.000	0.000	0.000	0.000
188	A	201	NME	0	0.027	0.034	34.198	0.003	0.003	0.000	0.000	0.000	0.000
189	A	210	ACE	0	0.016	-0.005	36.280	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	211	ILE	0	-0.137	-0.067	29.871	0.003	0.003	0.000	0.000	0.000	0.000
191	A	212	ASP	-1	-0.893	-0.936	30.774	0.124	0.124	0.000	0.000	0.000	0.000
192	A	213	LEU	0	-0.082	-0.026	25.294	0.005	0.005	0.000	0.000	0.000	0.000
193	A	214	ASP	-1	-0.822	-0.895	25.281	0.150	0.150	0.000	0.000	0.000	0.000
194	A	215	LEU	0	-0.037	-0.043	17.796	0.012	0.012	0.000	0.000	0.000	0.000
195	A	216	LEU	0	-0.069	-0.018	20.619	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	217	PHE	0	0.064	0.002	16.672	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	218	VAL	0	0.015	0.014	12.761	0.000	0.000	0.000	0.000	0.000	0.000
198	A	219	GLU	-1	-0.814	-0.917	8.023	0.673	0.673	0.000	0.000	0.000	0.000
199	A	220	ASP	-1	-0.961	-1.000	11.627	0.396	0.396	0.000	0.000	0.000	0.000
200	A	221	GLN	0	-0.069	-0.034	11.114	-0.058	-0.058	0.000	0.000	0.000	0.000
201	A	222	ILE	0	-0.006	-0.018	14.846	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	223	LEU	0	-0.003	0.007	16.864	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	224	TYR	0	-0.045	-0.034	20.675	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	225	THR	0	-0.051	-0.012	22.695	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	226	ASP	-1	-0.916	-0.986	25.441	0.114	0.114	0.000	0.000	0.000	0.000
206	A	227	ASP	-1	-0.880	-0.908	25.661	0.141	0.141	0.000	0.000	0.000	0.000
207	A	228	LEU	0	-0.034	-0.024	19.967	0.007	0.007	0.000	0.000	0.000	0.000
208	A	229	ILE	0	-0.018	0.000	23.910	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	230	LEU	0	-0.064	0.015	17.382	0.009	0.009	0.000	0.000	0.000	0.000
210	A	231	PRO	0	0.032	-0.048	19.724	0.002	0.002	0.000	0.000	0.000	0.000
211	A	232	HIS	0	0.035	0.036	21.260	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	233	PRO	0	-0.001	-0.002	24.312	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	234	TYR	0	-0.011	-0.008	27.210	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	235	ILE	0	-0.014	0.005	22.510	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	236	ALA	0	-0.055	-0.032	26.785	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	237	GLU	-1	-0.935	-0.963	28.428	0.103	0.103	0.000	0.000	0.000	0.000
217	A	238	ARG	1	0.942	0.975	29.712	-0.131	-0.131	0.000	0.000	0.000	0.000
218	A	239	LEU	0	0.058	0.044	30.180	0.006	0.006	0.000	0.000	0.000	0.000
219	A	240	PHE	0	0.053	0.002	30.789	0.004	0.004	0.000	0.000	0.000	0.000
220	A	241	VAL	0	-0.001	-0.003	25.750	0.005	0.005	0.000	0.000	0.000	0.000
221	A	242	LEU	0	0.021	0.004	26.179	0.009	0.009	0.000	0.000	0.000	0.000
222	A	243	GLU	-1	-0.891	-0.915	26.882	0.115	0.115	0.000	0.000	0.000	0.000
223	A	244	SER	0	0.032	0.035	26.583	0.004	0.004	0.000	0.000	0.000	0.000
224	A	245	LEU	0	-0.022	-0.019	20.439	0.009	0.009	0.000	0.000	0.000	0.000
225	A	246	GLN	0	-0.069	-0.042	22.735	0.011	0.011	0.000	0.000	0.000	0.000
226	A	247	GLU	-1	-0.822	-0.892	24.611	0.137	0.137	0.000	0.000	0.000	0.000
227	A	248	ILE	0	-0.050	-0.021	20.102	0.003	0.003	0.000	0.000	0.000	0.000
228	A	249	ALA	0	-0.019	-0.017	18.334	0.017	0.017	0.000	0.000	0.000	0.000
229	A	250	PRO	0	0.006	0.024	20.071	0.001	0.001	0.000	0.000	0.000	0.000
230	A	251	HIS	0	-0.018	-0.041	18.918	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	252	PHE	0	-0.002	0.017	13.969	0.013	0.013	0.000	0.000	0.000	0.000
232	A	253	ILE	0	0.004	-0.005	16.739	-0.021	-0.021	0.000	0.000	0.000	0.000
233	A	254	HIS	0	0.051	0.036	17.772	0.024	0.024	0.000	0.000	0.000	0.000
234	A	255	PRO	0	0.027	0.015	16.720	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	256	ILE	0	-0.007	-0.013	18.713	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	257	LEU	0	-0.058	-0.024	22.233	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	258	LYS	1	0.916	0.953	17.394	-0.270	-0.270	0.000	0.000	0.000	0.000
238	A	259	GLN	0	0.022	0.006	22.301	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	260	PRO	0	0.015	0.026	21.284	0.012	0.012	0.000	0.000	0.000	0.000
240	A	261	ILE	0	0.039	0.017	20.908	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	262	ARG	1	0.956	0.966	22.892	-0.157	-0.157	0.000	0.000	0.000	0.000
242	A	263	ASN	0	-0.037	-0.018	25.580	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	264	LEU	0	-0.034	-0.006	24.509	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	265	TYR	0	-0.104	-0.090	27.716	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	266	ASP	-1	-0.902	-0.952	29.489	0.102	0.102	0.000	0.000	0.000	0.000
246	A	267	ALA	0	-0.086	-0.033	31.617	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	268	NME	0	-0.033	-0.003	33.781	0.000	0.000	0.000	0.000	0.000	0.000

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