FMO DATABASE

FMODB ID: 6633Z

Calculation Name: 4CWC-C-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CWC

Chain ID: C

ChEMBL ID:

UniProt ID: P03065

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	272
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3837529.558318
FMO2-HF: Nuclear repulsion	3721700.55173
FMO2-HF: Total energy	-115829.006588
FMO2-MP2: Total energy	-116163.653431

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:38:ACE )

Summations of interaction energy for fragment #1(C:38: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.
0.463	1.194	0.029	-0.312	-0.447	0

Interaction energy analysis for fragmet #1(C:38:ACE )

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 : -0.009

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].
3	C	40	GLN	0	-0.010	-0.027	3.847	0.442	1.037	0.001	-0.265	-0.330
4	C	41	PRO	0	-0.057	-0.004	6.472	0.208	0.208	0.000	0.000	0.000
5	C	42	GLU	-1	-0.894	-0.946	8.636	-0.483	-0.483	0.000	0.000	0.000
6	C	43	LEU	0	-0.016	-0.007	12.282	0.058	0.058	0.000	0.000	0.000
7	C	44	SER	0	-0.019	0.012	14.797	0.028	0.028	0.000	0.000	0.000
8	C	45	PHE	0	0.044	0.007	18.444	0.010	0.010	0.000	0.000	0.000
9	C	46	ASP	-1	-0.865	-0.936	20.441	-0.107	-0.107	0.000	0.000	0.000
10	C	47	ALA	0	-0.029	-0.018	22.486	0.012	0.012	0.000	0.000	0.000
11	C	48	MET	0	-0.029	0.006	25.794	-0.006	-0.006	0.000	0.000	0.000
12	C	49	THR	0	-0.046	-0.024	28.474	0.005	0.005	0.000	0.000	0.000
13	C	50	ILE	0	0.021	0.010	31.748	-0.002	-0.002	0.000	0.000	0.000
14	C	51	VAL	0	-0.039	-0.033	34.440	0.004	0.004	0.000	0.000	0.000
15	C	52	GLY	0	0.084	0.034	37.612	-0.002	-0.002	0.000	0.000	0.000
16	C	53	ASN	0	-0.004	-0.002	40.908	0.003	0.003	0.000	0.000	0.000
17	C	54	LEU	0	0.045	0.033	44.423	-0.001	-0.001	0.000	0.000	0.000
18	C	55	ASN	0	0.024	0.011	46.921	0.002	0.002	0.000	0.000	0.000
19	C	56	LYS	1	0.980	0.986	50.642	0.018	0.018	0.000	0.000	0.000
20	C	57	THR	0	-0.026	-0.023	53.376	0.000	0.000	0.000	0.000	0.000
21	C	58	ASN	0	0.077	0.018	48.515	0.001	0.001	0.000	0.000	0.000
22	C	59	ALA	0	0.036	0.042	48.942	-0.001	-0.001	0.000	0.000	0.000
23	C	60	LYS	1	0.942	0.971	50.007	0.019	0.019	0.000	0.000	0.000
24	C	61	LYS	1	1.030	1.024	50.789	0.029	0.029	0.000	0.000	0.000
25	C	62	LEU	0	0.019	0.020	44.215	0.000	0.000	0.000	0.000	0.000
26	C	63	SER	0	-0.023	-0.023	48.369	-0.001	-0.001	0.000	0.000	0.000
27	C	64	ASP	-1	-0.967	-0.980	49.842	-0.022	-0.022	0.000	0.000	0.000
28	C	65	PHE	0	-0.048	-0.039	44.860	0.000	0.000	0.000	0.000	0.000
29	C	66	MET	0	-0.006	0.033	43.932	0.000	0.000	0.000	0.000	0.000
30	C	67	SER	0	-0.017	0.003	47.856	0.000	0.000	0.000	0.000	0.000
31	C	68	THR	0	-0.131	-0.083	50.701	0.000	0.000	0.000	0.000	0.000
32	C	69	GLU	-1	-0.863	-0.940	44.553	-0.038	-0.038	0.000	0.000	0.000
33	C	70	PRO	0	-0.016	-0.006	47.209	0.000	0.000	0.000	0.000	0.000
34	C	71	GLN	0	-0.071	-0.031	42.927	0.002	0.002	0.000	0.000	0.000
35	C	72	ILE	0	-0.028	-0.013	42.004	-0.003	-0.003	0.000	0.000	0.000
36	C	73	ARG	1	0.894	0.959	39.680	0.029	0.029	0.000	0.000	0.000
37	C	74	LEU	0	0.044	-0.008	43.807	-0.001	-0.001	0.000	0.000	0.000
38	C	75	TRP	0	-0.080	-0.045	40.476	0.001	0.001	0.000	0.000	0.000
39	C	76	ASP	-1	-0.911	-0.967	46.597	-0.018	-0.018	0.000	0.000	0.000
40	C	77	ILE	0	-0.007	0.010	48.736	0.000	0.000	0.000	0.000	0.000
41	C	78	LEU	0	-0.041	-0.031	50.920	0.002	0.002	0.000	0.000	0.000
42	C	79	GLN	0	-0.015	-0.015	52.577	-0.001	-0.001	0.000	0.000	0.000
43	C	80	THR	0	-0.054	-0.022	51.710	-0.001	-0.001	0.000	0.000	0.000
44	C	81	LYS	1	0.972	0.999	46.944	0.017	0.017	0.000	0.000	0.000
45	C	82	PHE	0	0.027	0.019	43.860	0.001	0.001	0.000	0.000	0.000
46	C	83	LYS	1	0.956	1.002	42.594	0.020	0.020	0.000	0.000	0.000
47	C	84	ALA	0	0.071	0.017	41.871	0.001	0.001	0.000	0.000	0.000
48	C	85	LYS	1	0.882	0.957	34.720	0.036	0.036	0.000	0.000	0.000
49	C	86	ALA	0	0.057	0.027	38.087	0.002	0.002	0.000	0.000	0.000
50	C	87	LEU	0	0.041	0.016	35.250	-0.002	-0.002	0.000	0.000	0.000
51	C	88	GLN	0	0.023	0.008	35.156	-0.004	-0.004	0.000	0.000	0.000
52	C	89	GLU	-1	-0.856	-0.936	35.421	-0.034	-0.034	0.000	0.000	0.000
53	C	90	LYS	1	0.833	0.914	31.040	0.069	0.069	0.000	0.000	0.000
54	C	91	VAL	0	-0.024	0.006	32.444	-0.003	-0.003	0.000	0.000	0.000
55	C	92	TYR	0	-0.132	-0.068	34.803	0.005	0.005	0.000	0.000	0.000
56	C	93	ILE	0	0.051	0.029	36.649	-0.002	-0.002	0.000	0.000	0.000
57	C	94	GLU	-1	-0.851	-0.904	39.458	-0.022	-0.022	0.000	0.000	0.000
58	C	95	TYR	0	0.004	0.006	41.655	0.000	0.000	0.000	0.000	0.000
59	C	96	ASP	-1	-0.798	-0.931	44.651	-0.017	-0.017	0.000	0.000	0.000
60	C	97	LYS	1	0.979	0.986	46.465	0.018	0.018	0.000	0.000	0.000
61	C	98	VAL	0	-0.034	-0.033	49.171	0.001	0.001	0.000	0.000	0.000
62	C	99	LYS	1	0.887	0.932	46.186	0.015	0.015	0.000	0.000	0.000
63	C	100	ALA	0	0.009	0.035	45.105	0.000	0.000	0.000	0.000	0.000
64	C	101	ASP	-1	-0.888	-0.943	46.148	-0.017	-0.017	0.000	0.000	0.000
65	C	102	SER	0	-0.054	-0.023	49.040	0.001	0.001	0.000	0.000	0.000
66	C	103	TRP	0	-0.115	-0.053	44.412	0.001	0.001	0.000	0.000	0.000
67	C	104	ASP	-1	-0.937	-0.956	45.418	-0.019	-0.019	0.000	0.000	0.000
68	C	105	ARG	1	0.909	0.955	40.927	0.018	0.018	0.000	0.000	0.000
69	C	106	ARG	1	0.928	0.983	37.092	0.037	0.037	0.000	0.000	0.000
70	C	107	ASN	0	-0.024	-0.035	42.646	-0.001	-0.001	0.000	0.000	0.000
71	C	108	MET	0	-0.010	-0.005	41.120	0.001	0.001	0.000	0.000	0.000
72	C	109	ARG	1	0.833	0.924	35.607	0.029	0.029	0.000	0.000	0.000
73	C	110	VAL	0	0.023	0.004	34.920	0.001	0.001	0.000	0.000	0.000
74	C	111	GLU	-1	-0.933	-0.966	32.317	-0.041	-0.041	0.000	0.000	0.000
75	C	112	PHE	0	0.042	0.004	29.729	0.002	0.002	0.000	0.000	0.000
76	C	113	ASN	0	0.037	0.005	23.354	-0.009	-0.009	0.000	0.000	0.000
77	C	114	PRO	0	0.002	0.008	24.498	0.002	0.002	0.000	0.000	0.000
78	C	115	ASN	0	0.030	-0.009	20.267	-0.008	-0.008	0.000	0.000	0.000
79	C	116	LYS	1	0.866	0.944	24.204	0.083	0.083	0.000	0.000	0.000
80	C	117	LEU	0	-0.057	-0.025	27.110	0.010	0.010	0.000	0.000	0.000
81	C	118	THR	0	0.039	0.023	28.594	-0.010	-0.010	0.000	0.000	0.000
82	C	119	HIS	0	0.014	-0.001	30.376	0.007	0.007	0.000	0.000	0.000
83	C	120	GLU	-1	-0.899	-0.952	31.899	-0.057	-0.057	0.000	0.000	0.000
84	C	121	GLU	-1	-0.751	-0.868	32.628	-0.067	-0.067	0.000	0.000	0.000
85	C	122	MET	0	-0.045	-0.020	27.997	0.002	0.002	0.000	0.000	0.000
86	C	123	LEU	0	-0.002	-0.009	33.553	0.003	0.003	0.000	0.000	0.000
87	C	124	TRP	0	0.011	0.013	36.579	0.003	0.003	0.000	0.000	0.000
88	C	125	LEU	0	-0.006	-0.008	34.239	0.004	0.004	0.000	0.000	0.000
89	C	126	LYS	1	0.835	0.917	35.980	0.062	0.062	0.000	0.000	0.000
90	C	127	GLN	0	-0.001	0.006	37.984	0.004	0.004	0.000	0.000	0.000
91	C	128	ASN	0	-0.064	-0.026	41.270	0.005	0.005	0.000	0.000	0.000
92	C	129	ILE	0	-0.072	-0.038	39.712	0.003	0.003	0.000	0.000	0.000
93	C	130	ILE	0	-0.009	-0.022	36.309	0.002	0.002	0.000	0.000	0.000
94	C	131	ASP	-1	-0.747	-0.877	39.752	-0.050	-0.050	0.000	0.000	0.000
95	C	132	TYR	0	-0.126	-0.051	42.185	0.003	0.003	0.000	0.000	0.000
96	C	133	MET	0	-0.128	-0.055	39.060	0.003	0.003	0.000	0.000	0.000
97	C	134	GLU	-1	-0.890	-0.929	43.072	-0.033	-0.033	0.000	0.000	0.000
98	C	135	ASP	-1	-0.933	-0.990	42.344	-0.031	-0.031	0.000	0.000	0.000
99	C	136	ASP	-1	-0.959	-0.977	38.106	-0.048	-0.048	0.000	0.000	0.000
100	C	137	GLY	0	0.032	0.010	35.351	-0.002	-0.002	0.000	0.000	0.000
101	C	138	PHE	0	-0.014	-0.017	30.030	0.001	0.001	0.000	0.000	0.000
102	C	139	THR	0	-0.028	-0.007	32.404	0.002	0.002	0.000	0.000	0.000
103	C	140	ARG	1	0.814	0.892	25.411	0.057	0.057	0.000	0.000	0.000
104	C	141	LEU	0	0.030	0.021	24.167	-0.003	-0.003	0.000	0.000	0.000
105	C	142	ASP	-1	-0.757	-0.868	21.859	-0.063	-0.063	0.000	0.000	0.000
106	C	143	LEU	0	-0.030	-0.005	17.536	-0.013	-0.013	0.000	0.000	0.000
107	C	144	ALA	0	-0.001	-0.011	16.734	0.018	0.018	0.000	0.000	0.000
108	C	145	PHE	0	0.052	0.023	11.249	-0.015	-0.015	0.000	0.000	0.000
109	C	146	ASP	-1	-0.862	-0.923	11.950	-0.171	-0.171	0.000	0.000	0.000
110	C	147	PHE	0	0.031	-0.002	5.684	-0.151	-0.151	0.000	0.000	0.000
111	C	148	GLU	-1	-0.932	-0.981	7.346	-0.324	-0.324	0.000	0.000	0.000
112	C	149	ASP	-1	-0.886	-0.939	5.042	1.240	1.240	0.000	0.000	0.000
113	C	150	ASP	-1	-0.927	-0.954	7.156	0.128	0.128	0.000	0.000	0.000
114	C	151	LEU	0	0.032	-0.016	7.639	0.100	0.100	0.000	0.000	0.000
115	C	152	SER	0	-0.065	-0.019	10.903	-0.040	-0.040	0.000	0.000	0.000
116	C	153	ASP	-1	-0.838	-0.929	13.077	0.250	0.250	0.000	0.000	0.000
117	C	154	TYR	0	-0.022	-0.018	6.647	-0.017	-0.017	0.000	0.000	0.000
118	C	155	TYR	0	-0.104	-0.055	12.985	-0.048	-0.048	0.000	0.000	0.000
119	C	156	ALA	0	0.037	0.028	15.267	0.007	0.007	0.000	0.000	0.000
120	C	157	MET	0	-0.081	-0.040	17.129	0.005	0.005	0.000	0.000	0.000
121	C	158	THR	0	-0.038	-0.006	19.078	-0.007	-0.007	0.000	0.000	0.000
122	C	159	ASP	-1	-0.848	-0.931	21.934	0.045	0.045	0.000	0.000	0.000
123	C	160	LYS	1	0.902	0.959	24.122	-0.009	-0.009	0.000	0.000	0.000
124	C	161	ALA	0	0.015	0.008	25.321	0.005	0.005	0.000	0.000	0.000
125	C	162	VAL	0	0.006	0.012	24.258	-0.005	-0.005	0.000	0.000	0.000
126	C	163	LYS	1	0.923	0.957	26.141	-0.014	-0.014	0.000	0.000	0.000
127	C	164	LYS	1	1.004	1.002	22.173	-0.078	-0.078	0.000	0.000	0.000
128	C	165	THR	0	-0.051	-0.026	24.015	-0.003	-0.003	0.000	0.000	0.000
129	C	166	ILE	0	0.006	0.013	20.729	0.001	0.001	0.000	0.000	0.000
130	C	167	PHE	0	-0.026	0.005	22.876	-0.003	-0.003	0.000	0.000	0.000
131	C	168	TYR	0	0.033	-0.005	22.120	0.002	0.002	0.000	0.000	0.000
132	C	169	GLY	0	0.082	0.058	23.240	-0.009	-0.009	0.000	0.000	0.000
133	C	170	ARG	1	0.941	0.951	24.743	-0.030	-0.030	0.000	0.000	0.000
134	C	171	ASN	0	-0.025	-0.014	21.351	0.000	0.000	0.000	0.000	0.000
135	C	172	GLY	0	0.038	0.030	24.482	0.008	0.008	0.000	0.000	0.000
136	C	173	LYS	1	0.915	0.962	17.339	-0.139	-0.139	0.000	0.000	0.000
137	C	174	PRO	0	0.031	0.016	17.873	-0.019	-0.019	0.000	0.000	0.000
138	C	175	GLU	-1	-0.912	-0.962	18.336	0.052	0.052	0.000	0.000	0.000
139	C	176	THR	0	0.018	0.003	19.024	-0.016	-0.016	0.000	0.000	0.000
140	C	177	LYS	1	0.780	0.881	16.365	-0.144	-0.144	0.000	0.000	0.000
141	C	178	TYR	0	-0.006	0.002	20.137	-0.015	-0.015	0.000	0.000	0.000
142	C	179	PHE	0	0.048	0.014	17.627	0.014	0.014	0.000	0.000	0.000
143	C	180	GLY	0	0.055	0.014	22.408	-0.009	-0.009	0.000	0.000	0.000
144	C	181	VAL	0	-0.041	-0.033	25.675	0.003	0.003	0.000	0.000	0.000
145	C	182	ARG	1	1.023	1.023	27.531	0.005	0.005	0.000	0.000	0.000
146	C	183	ASP	-1	-0.996	-1.001	28.514	-0.010	-0.010	0.000	0.000	0.000
147	C	184	SER	0	-0.045	-0.045	28.287	0.003	0.003	0.000	0.000	0.000
148	C	185	ASP	-1	-0.863	-0.930	28.562	-0.028	-0.028	0.000	0.000	0.000
149	C	186	ARG	1	0.924	0.959	21.458	0.026	0.026	0.000	0.000	0.000
150	C	187	PHE	0	-0.085	-0.013	23.771	0.011	0.011	0.000	0.000	0.000
151	C	188	ILE	0	0.046	0.017	17.354	-0.008	-0.008	0.000	0.000	0.000
152	C	189	ARG	1	0.898	0.964	19.343	0.048	0.048	0.000	0.000	0.000
153	C	190	ILE	0	0.023	0.012	13.617	-0.014	-0.014	0.000	0.000	0.000
154	C	191	TYR	0	-0.060	-0.042	15.780	0.017	0.017	0.000	0.000	0.000
155	C	192	ASN	0	0.047	0.036	15.501	-0.033	-0.033	0.000	0.000	0.000
156	C	193	LYS	1	0.904	0.935	15.484	0.080	0.080	0.000	0.000	0.000
157	C	194	LYS	1	0.905	0.959	15.807	0.000	0.000	0.000	0.000	0.000
158	C	195	GLN	0	-0.088	-0.056	17.593	-0.007	-0.007	0.000	0.000	0.000
159	C	196	GLU	-1	-0.759	-0.876	19.842	-0.053	-0.053	0.000	0.000	0.000
160	C	197	ARG	1	0.903	0.943	18.602	0.091	0.091	0.000	0.000	0.000
161	C	198	LYS	1	0.909	0.957	21.659	-0.008	-0.008	0.000	0.000	0.000
162	C	199	ASP	-1	-0.985	-0.996	23.510	-0.004	-0.004	0.000	0.000	0.000
163	C	200	ASN	0	-0.061	-0.015	24.995	0.002	0.002	0.000	0.000	0.000
164	C	201	ALA	0	-0.043	-0.010	26.753	-0.003	-0.003	0.000	0.000	0.000
165	C	202	ASP	-1	-0.914	-0.951	23.533	-0.071	-0.071	0.000	0.000	0.000
166	C	203	VAL	0	-0.061	-0.036	23.437	0.004	0.004	0.000	0.000	0.000
167	C	204	GLU	-1	-0.941	-0.962	21.888	-0.033	-0.033	0.000	0.000	0.000
168	C	205	VAL	0	-0.034	-0.021	16.131	-0.012	-0.012	0.000	0.000	0.000
169	C	206	MET	0	0.003	-0.011	16.050	0.020	0.020	0.000	0.000	0.000
170	C	207	SER	0	0.051	0.043	11.100	0.052	0.052	0.000	0.000	0.000
171	C	208	GLU	-1	-0.913	-0.971	12.746	0.122	0.122	0.000	0.000	0.000
172	C	209	HIS	0	-0.087	-0.034	10.485	0.013	0.013	0.000	0.000	0.000
173	C	210	LEU	0	0.030	0.010	11.410	-0.046	-0.046	0.000	0.000	0.000
174	C	211	TRP	0	-0.043	0.005	10.880	0.035	0.035	0.000	0.000	0.000
175	C	212	ARG	1	0.839	0.930	11.639	0.090	0.090	0.000	0.000	0.000
176	C	213	VAL	0	0.009	-0.006	11.709	0.055	0.055	0.000	0.000	0.000
177	C	214	GLU	-1	-0.856	-0.935	14.478	-0.101	-0.101	0.000	0.000	0.000
178	C	215	ILE	0	-0.036	-0.029	15.970	0.024	0.024	0.000	0.000	0.000
179	C	216	GLU	-1	-0.909	-0.968	19.647	-0.045	-0.045	0.000	0.000	0.000
180	C	217	LEU	0	-0.018	-0.004	21.886	0.010	0.010	0.000	0.000	0.000
181	C	218	LYS	1	0.882	0.936	25.273	0.030	0.030	0.000	0.000	0.000
182	C	219	ARG	1	0.905	0.940	29.038	0.024	0.024	0.000	0.000	0.000
183	C	220	ASP	-1	-0.793	-0.900	31.478	-0.036	-0.036	0.000	0.000	0.000
184	C	221	MET	0	-0.063	-0.030	24.422	-0.002	-0.002	0.000	0.000	0.000
185	C	222	VAL	0	-0.063	-0.014	26.468	-0.007	-0.007	0.000	0.000	0.000
186	C	223	ASP	-1	-0.888	-0.951	26.774	-0.066	-0.066	0.000	0.000	0.000
187	C	224	TYR	0	-0.032	-0.015	25.322	-0.002	-0.002	0.000	0.000	0.000
188	C	225	TRP	0	-0.046	-0.014	20.509	-0.014	-0.014	0.000	0.000	0.000
189	C	226	ASN	0	-0.012	-0.006	20.894	-0.009	-0.009	0.000	0.000	0.000
190	C	227	ASP	-1	-0.998	-1.015	20.208	-0.097	-0.097	0.000	0.000	0.000
191	C	228	CYS	0	0.050	0.051	18.669	0.013	0.013	0.000	0.000	0.000
192	C	229	PHE	0	-0.040	-0.045	15.389	0.016	0.016	0.000	0.000	0.000
193	C	230	ASN	0	-0.014	-0.008	18.696	0.007	0.007	0.000	0.000	0.000
194	C	231	ASP	-1	-0.826	-0.918	21.300	0.017	0.017	0.000	0.000	0.000
195	C	232	LEU	0	-0.074	-0.022	16.704	0.011	0.011	0.000	0.000	0.000
196	C	233	HIS	1	0.934	0.964	15.117	-0.055	-0.055	0.000	0.000	0.000
197	C	234	ILE	0	-0.014	-0.010	11.630	0.005	0.005	0.000	0.000	0.000
198	C	235	LEU	0	0.026	0.024	11.307	0.033	0.033	0.000	0.000	0.000
199	C	236	LYS	1	0.975	1.005	8.679	-0.837	-0.837	0.000	0.000	0.000
200	C	237	PRO	0	-0.009	-0.012	12.553	0.020	0.020	0.000	0.000	0.000
201	C	238	ASP	-1	-0.820	-0.918	14.098	0.316	0.316	0.000	0.000	0.000
202	C	239	TRP	0	0.008	-0.013	15.048	0.053	0.053	0.000	0.000	0.000
203	C	240	SER	0	-0.056	-0.029	13.641	0.032	0.032	0.000	0.000	0.000
204	C	241	SER	0	0.028	0.010	10.725	0.078	0.078	0.000	0.000	0.000
205	C	242	LEU	0	-0.069	-0.017	12.624	0.028	0.028	0.000	0.000	0.000
206	C	243	GLU	-1	-0.884	-0.946	14.434	0.345	0.345	0.000	0.000	0.000
207	C	244	LYS	1	0.899	0.960	15.869	-0.234	-0.234	0.000	0.000	0.000
208	C	245	VAL	0	0.088	0.047	19.574	-0.006	-0.006	0.000	0.000	0.000
209	C	246	LYS	1	0.936	0.957	21.294	-0.157	-0.157	0.000	0.000	0.000
210	C	247	ASP	-1	-0.878	-0.949	20.476	0.201	0.201	0.000	0.000	0.000
211	C	248	GLN	0	0.006	0.003	16.201	-0.041	-0.041	0.000	0.000	0.000
212	C	249	ALA	0	-0.015	-0.004	20.520	-0.010	-0.010	0.000	0.000	0.000
213	C	250	MET	0	-0.011	-0.013	23.913	-0.012	-0.012	0.000	0.000	0.000
214	C	251	ILE	0	0.032	0.002	20.061	-0.011	-0.011	0.000	0.000	0.000
215	C	252	TYR	0	0.045	0.040	21.476	-0.015	-0.015	0.000	0.000	0.000
216	C	253	MET	0	0.008	0.000	23.556	-0.012	-0.012	0.000	0.000	0.000
217	C	254	LEU	0	-0.051	-0.033	26.136	-0.009	-0.009	0.000	0.000	0.000
218	C	255	ILE	0	-0.046	-0.022	21.307	-0.005	-0.005	0.000	0.000	0.000
219	C	256	HIS	0	-0.073	-0.032	23.056	-0.008	-0.008	0.000	0.000	0.000
220	C	257	GLU	-1	-0.961	-0.962	28.015	0.070	0.070	0.000	0.000	0.000
221	C	258	GLU	-1	-0.846	-0.884	31.306	0.091	0.091	0.000	0.000	0.000
222	C	259	SER	0	-0.041	-0.039	32.646	0.001	0.001	0.000	0.000	0.000
223	C	260	THR	0	-0.047	-0.068	30.157	-0.005	-0.005	0.000	0.000	0.000
224	C	261	TRP	0	0.047	0.014	27.363	0.001	0.001	0.000	0.000	0.000
225	C	262	GLY	0	-0.060	-0.030	33.243	-0.002	-0.002	0.000	0.000	0.000
226	C	263	LYS	1	0.949	0.985	35.023	-0.077	-0.077	0.000	0.000	0.000
227	C	264	LEU	0	0.004	0.025	30.018	-0.001	-0.001	0.000	0.000	0.000
228	C	265	GLU	-1	-0.851	-0.942	34.804	0.068	0.068	0.000	0.000	0.000
229	C	266	ARG	1	0.962	0.972	34.144	-0.066	-0.066	0.000	0.000	0.000
230	C	267	ARG	1	0.925	0.952	33.309	-0.070	-0.070	0.000	0.000	0.000
231	C	268	THR	0	0.034	0.020	30.014	0.005	0.005	0.000	0.000	0.000
232	C	269	LYS	1	0.923	0.961	29.543	-0.073	-0.073	0.000	0.000	0.000
233	C	270	ASN	0	0.000	-0.001	28.905	0.007	0.007	0.000	0.000	0.000
234	C	271	LYS	1	0.980	1.000	26.368	-0.115	-0.115	0.000	0.000	0.000
235	C	272	TYR	0	0.063	0.029	24.175	0.004	0.004	0.000	0.000	0.000
236	C	273	ARG	1	0.908	0.964	24.325	-0.095	-0.095	0.000	0.000	0.000
237	C	274	GLU	-1	-0.957	-0.985	23.154	0.170	0.170	0.000	0.000	0.000
238	C	275	MET	0	-0.027	-0.009	19.930	0.009	0.009	0.000	0.000	0.000
239	C	276	LEU	0	0.003	-0.004	19.437	0.019	0.019	0.000	0.000	0.000
240	C	277	LYS	1	0.934	0.972	19.557	-0.126	-0.126	0.000	0.000	0.000
241	C	278	SER	0	-0.078	-0.050	16.327	0.009	0.009	0.000	0.000	0.000
242	C	279	ILE	0	-0.032	0.016	15.114	0.049	0.049	0.000	0.000	0.000
243	C	280	SER	0	0.002	0.001	12.185	-0.013	-0.013	0.000	0.000	0.000
244	C	281	GLU	-1	-0.943	-0.961	12.418	0.312	0.312	0.000	0.000	0.000
245	C	282	ILE	0	-0.059	-0.018	6.526	0.043	0.043	0.000	0.000	0.000
246	C	283	ASP	-1	-0.775	-0.914	9.335	0.045	0.045	0.000	0.000	0.000
247	C	284	LEU	0	0.003	0.002	5.136	-0.034	-0.034	0.000	0.000	0.000
248	C	285	THR	0	-0.001	0.001	8.049	-0.196	-0.196	0.000	0.000	0.000
249	C	286	ASP	-1	-0.906	-0.954	9.049	-0.073	-0.073	0.000	0.000	0.000
250	C	287	LEU	0	0.006	0.003	3.488	-0.177	-0.041	0.028	-0.047	-0.117
251	C	288	MET	0	-0.052	0.013	8.177	-0.043	-0.043	0.000	0.000	0.000
252	C	289	LYS	1	0.932	0.962	10.796	0.081	0.081	0.000	0.000	0.000
253	C	290	LEU	0	-0.003	0.022	9.073	0.049	0.049	0.000	0.000	0.000
254	C	291	THR	0	0.068	0.014	9.883	0.066	0.066	0.000	0.000	0.000
255	C	292	LEU	0	-0.034	-0.003	12.434	0.058	0.058	0.000	0.000	0.000
256	C	293	LYS	1	0.888	0.942	15.479	0.189	0.189	0.000	0.000	0.000
257	C	294	GLU	-1	-0.948	-0.974	13.091	-0.545	-0.545	0.000	0.000	0.000
258	C	295	ASN	0	-0.042	-0.033	14.704	0.033	0.033	0.000	0.000	0.000
259	C	296	GLU	-1	-0.902	-0.942	18.320	-0.125	-0.125	0.000	0.000	0.000
260	C	297	LYS	1	0.954	0.960	20.732	0.166	0.166	0.000	0.000	0.000
261	C	298	GLN	0	0.034	0.007	20.677	0.000	0.000	0.000	0.000	0.000
262	C	299	LEU	0	0.026	0.032	18.402	0.018	0.018	0.000	0.000	0.000
263	C	300	GLN	0	0.041	0.010	22.878	0.012	0.012	0.000	0.000	0.000
264	C	301	LYS	1	0.890	0.947	25.696	0.120	0.120	0.000	0.000	0.000
265	C	302	GLN	0	-0.017	-0.015	23.370	0.001	0.001	0.000	0.000	0.000
266	C	303	ILE	0	0.005	0.014	25.269	0.008	0.008	0.000	0.000	0.000
267	C	304	GLU	-1	-0.887	-0.952	28.569	-0.086	-0.086	0.000	0.000	0.000
268	C	305	PHE	0	-0.102	-0.051	30.739	0.007	0.007	0.000	0.000	0.000
269	C	306	TRP	0	0.006	-0.028	29.362	0.009	0.009	0.000	0.000	0.000
270	C	307	GLN	0	0.041	0.020	32.893	0.001	0.001	0.000	0.000	0.000
271	C	308	ARG	1	0.890	0.963	35.446	0.072	0.072	0.000	0.000	0.000
272	C	309	NME	0	0.021	0.034	37.780	0.003	0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:38:ACE )