FMO DATABASE

FMODB ID: ZY22N

Calculation Name: 4CWC-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CWC

Chain ID: A

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	-3923233.298735
FMO2-HF: Nuclear repulsion	3807403.795673
FMO2-HF: Total energy	-115829.503061
FMO2-MP2: Total energy	-116164.172298

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:38:ACE )

Summations of interaction energy for fragment #1(A: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.
0.8	1.497	0.034	-0.298	-0.432	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.006

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	A	40	GLN	0	-0.009	-0.027	3.852	0.543	1.098	0.001	-0.247	-0.308
4	A	41	PRO	0	-0.059	-0.006	6.579	0.218	0.218	0.000	0.000	0.000
5	A	42	GLU	-1	-0.879	-0.940	8.740	-0.496	-0.496	0.000	0.000	0.000
6	A	43	LEU	0	-0.029	-0.016	12.320	0.063	0.063	0.000	0.000	0.000
7	A	44	SER	0	0.006	0.023	14.893	0.027	0.027	0.000	0.000	0.000
8	A	45	PHE	0	0.035	0.002	18.516	0.012	0.012	0.000	0.000	0.000
9	A	46	ASP	-1	-0.847	-0.927	20.628	-0.106	-0.106	0.000	0.000	0.000
10	A	47	ALA	0	-0.043	-0.029	22.659	0.013	0.013	0.000	0.000	0.000
11	A	48	MET	0	-0.009	0.017	26.145	-0.006	-0.006	0.000	0.000	0.000
12	A	49	THR	0	-0.116	-0.045	28.860	0.007	0.007	0.000	0.000	0.000
13	A	50	ILE	0	0.071	0.031	32.347	-0.002	-0.002	0.000	0.000	0.000
14	A	51	VAL	0	-0.038	-0.030	34.924	0.004	0.004	0.000	0.000	0.000
15	A	52	GLY	0	0.075	0.023	38.167	-0.002	-0.002	0.000	0.000	0.000
16	A	53	ASN	0	-0.015	-0.005	41.369	0.004	0.004	0.000	0.000	0.000
17	A	54	LEU	0	0.048	0.032	44.655	-0.001	-0.001	0.000	0.000	0.000
18	A	55	ASN	0	0.027	0.014	47.255	0.002	0.002	0.000	0.000	0.000
19	A	56	LYS	1	0.972	0.976	50.917	0.021	0.021	0.000	0.000	0.000
20	A	57	THR	0	-0.001	-0.010	53.294	0.000	0.000	0.000	0.000	0.000
21	A	58	ASN	0	0.064	0.018	48.385	0.001	0.001	0.000	0.000	0.000
22	A	59	ALA	0	0.045	0.046	49.304	-0.001	-0.001	0.000	0.000	0.000
23	A	60	LYS	1	0.955	0.976	50.354	0.021	0.021	0.000	0.000	0.000
24	A	61	LYS	1	1.018	1.014	50.303	0.032	0.032	0.000	0.000	0.000
25	A	62	LEU	0	0.012	0.014	44.382	0.000	0.000	0.000	0.000	0.000
26	A	63	SER	0	0.002	-0.006	48.564	0.000	0.000	0.000	0.000	0.000
27	A	64	ASP	-1	-0.968	-0.980	50.223	-0.024	-0.024	0.000	0.000	0.000
28	A	65	PHE	0	-0.044	-0.037	44.637	0.000	0.000	0.000	0.000	0.000
29	A	66	MET	0	-0.015	-0.006	43.119	0.000	0.000	0.000	0.000	0.000
30	A	67	SER	0	-0.024	0.004	48.039	0.001	0.001	0.000	0.000	0.000
31	A	68	THR	0	-0.127	-0.076	50.579	0.000	0.000	0.000	0.000	0.000
32	A	69	GLU	-1	-0.855	-0.916	45.337	-0.035	-0.035	0.000	0.000	0.000
33	A	70	PRO	0	0.007	-0.007	47.349	0.000	0.000	0.000	0.000	0.000
34	A	71	GLN	0	-0.088	-0.038	42.436	-0.001	-0.001	0.000	0.000	0.000
35	A	72	ILE	0	-0.054	-0.027	42.333	-0.003	-0.003	0.000	0.000	0.000
36	A	73	ARG	1	0.882	0.959	40.805	0.030	0.030	0.000	0.000	0.000
37	A	74	LEU	0	0.067	0.011	44.516	-0.001	-0.001	0.000	0.000	0.000
38	A	75	TRP	0	-0.075	-0.044	41.652	0.001	0.001	0.000	0.000	0.000
39	A	76	ASP	-1	-0.901	-0.958	48.013	-0.020	-0.020	0.000	0.000	0.000
40	A	77	ILE	0	0.006	0.009	50.007	0.000	0.000	0.000	0.000	0.000
41	A	78	LEU	0	-0.033	-0.027	51.955	0.002	0.002	0.000	0.000	0.000
42	A	79	GLN	0	-0.007	-0.010	53.500	-0.001	-0.001	0.000	0.000	0.000
43	A	80	THR	0	-0.050	-0.021	52.886	-0.001	-0.001	0.000	0.000	0.000
44	A	81	LYS	1	0.950	0.994	48.832	0.019	0.019	0.000	0.000	0.000
45	A	82	PHE	0	0.044	0.026	44.771	0.000	0.000	0.000	0.000	0.000
46	A	83	LYS	1	0.912	0.981	43.901	0.022	0.022	0.000	0.000	0.000
47	A	84	ALA	0	0.056	0.011	42.678	0.001	0.001	0.000	0.000	0.000
48	A	85	LYS	1	0.887	0.965	35.822	0.036	0.036	0.000	0.000	0.000
49	A	86	ALA	0	0.045	0.026	38.580	0.002	0.002	0.000	0.000	0.000
50	A	87	LEU	0	0.040	0.015	35.185	-0.002	-0.002	0.000	0.000	0.000
51	A	88	GLN	0	0.039	0.015	35.086	-0.004	-0.004	0.000	0.000	0.000
52	A	89	GLU	-1	-0.866	-0.942	35.831	-0.034	-0.034	0.000	0.000	0.000
53	A	90	LYS	1	0.841	0.920	31.211	0.069	0.069	0.000	0.000	0.000
54	A	91	VAL	0	-0.025	0.003	32.970	-0.003	-0.003	0.000	0.000	0.000
55	A	92	TYR	0	-0.134	-0.074	35.449	0.005	0.005	0.000	0.000	0.000
56	A	93	ILE	0	0.044	0.022	37.316	-0.002	-0.002	0.000	0.000	0.000
57	A	94	GLU	-1	-0.908	-0.937	40.174	-0.025	-0.025	0.000	0.000	0.000
58	A	95	TYR	0	-0.002	0.005	42.656	0.000	0.000	0.000	0.000	0.000
59	A	96	ASP	-1	-0.810	-0.937	45.629	-0.019	-0.019	0.000	0.000	0.000
60	A	97	LYS	1	0.961	0.981	47.992	0.020	0.020	0.000	0.000	0.000
61	A	98	VAL	0	0.026	0.008	50.596	0.000	0.000	0.000	0.000	0.000
62	A	99	LYS	1	0.927	0.964	47.156	0.018	0.018	0.000	0.000	0.000
63	A	100	ALA	0	0.001	-0.009	47.546	0.001	0.001	0.000	0.000	0.000
64	A	101	ASP	-1	-0.964	-0.990	48.825	-0.017	-0.017	0.000	0.000	0.000
65	A	102	SER	0	-0.061	-0.032	51.663	0.001	0.001	0.000	0.000	0.000
66	A	103	TRP	0	-0.109	-0.059	48.023	0.001	0.001	0.000	0.000	0.000
67	A	104	ASP	-1	-0.915	-0.933	48.529	-0.021	-0.021	0.000	0.000	0.000
68	A	105	ARG	1	0.896	0.961	44.370	0.019	0.019	0.000	0.000	0.000
69	A	106	ARG	1	0.924	0.971	40.921	0.034	0.034	0.000	0.000	0.000
70	A	107	ASN	0	-0.009	-0.010	44.151	-0.001	-0.001	0.000	0.000	0.000
71	A	108	MET	0	-0.007	-0.008	41.420	0.001	0.001	0.000	0.000	0.000
72	A	109	ARG	1	0.863	0.935	34.440	0.036	0.036	0.000	0.000	0.000
73	A	110	VAL	0	0.036	0.015	35.339	0.001	0.001	0.000	0.000	0.000
74	A	111	GLU	-1	-0.908	-0.954	33.198	-0.042	-0.042	0.000	0.000	0.000
75	A	112	PHE	0	0.029	-0.001	29.968	0.002	0.002	0.000	0.000	0.000
76	A	113	ASN	0	0.037	0.003	23.687	-0.009	-0.009	0.000	0.000	0.000
77	A	114	PRO	0	0.003	0.013	24.645	0.002	0.002	0.000	0.000	0.000
78	A	115	ASN	0	0.047	0.002	20.333	-0.008	-0.008	0.000	0.000	0.000
79	A	116	LYS	1	0.858	0.939	24.271	0.080	0.080	0.000	0.000	0.000
80	A	117	LEU	0	-0.073	-0.034	27.184	0.010	0.010	0.000	0.000	0.000
81	A	118	THR	0	0.054	0.035	28.190	-0.012	-0.012	0.000	0.000	0.000
82	A	119	HIS	0	0.062	0.013	29.870	0.001	0.001	0.000	0.000	0.000
83	A	120	GLU	-1	-0.910	-0.965	31.176	-0.063	-0.063	0.000	0.000	0.000
84	A	121	GLU	-1	-0.787	-0.878	32.360	-0.068	-0.068	0.000	0.000	0.000
85	A	122	MET	0	-0.037	-0.015	27.685	0.002	0.002	0.000	0.000	0.000
86	A	123	LEU	0	0.011	-0.002	33.161	0.003	0.003	0.000	0.000	0.000
87	A	124	TRP	0	-0.014	0.005	35.965	0.004	0.004	0.000	0.000	0.000
88	A	125	LEU	0	-0.010	-0.014	34.270	0.004	0.004	0.000	0.000	0.000
89	A	126	LYN	0	0.002	0.007	35.568	0.004	0.004	0.000	0.000	0.000
90	A	127	GLN	0	-0.025	-0.009	37.705	0.001	0.001	0.000	0.000	0.000
91	A	128	ASN	0	-0.045	-0.023	40.966	0.004	0.004	0.000	0.000	0.000
92	A	129	ILE	0	-0.066	-0.030	39.764	0.003	0.003	0.000	0.000	0.000
93	A	130	ILE	0	0.014	0.002	36.283	0.002	0.002	0.000	0.000	0.000
94	A	131	ASH	0	0.031	0.012	39.724	0.002	0.002	0.000	0.000	0.000
95	A	132	TYR	0	-0.100	-0.037	41.900	0.003	0.003	0.000	0.000	0.000
96	A	133	MET	0	-0.111	-0.043	38.788	0.002	0.002	0.000	0.000	0.000
97	A	134	GLU	-1	-0.889	-0.928	42.938	-0.035	-0.035	0.000	0.000	0.000
98	A	135	ASP	-1	-0.962	-1.003	42.589	-0.033	-0.033	0.000	0.000	0.000
99	A	136	ASP	-1	-0.953	-0.976	38.241	-0.050	-0.050	0.000	0.000	0.000
100	A	137	GLY	0	0.052	0.024	35.584	-0.002	-0.002	0.000	0.000	0.000
101	A	138	PHE	0	-0.014	-0.017	30.297	0.001	0.001	0.000	0.000	0.000
102	A	139	THR	0	-0.002	0.006	32.763	0.002	0.002	0.000	0.000	0.000
103	A	140	ARG	1	0.776	0.867	25.889	0.060	0.060	0.000	0.000	0.000
104	A	141	LEU	0	0.042	0.024	24.432	-0.002	-0.002	0.000	0.000	0.000
105	A	142	ASP	-1	-0.757	-0.865	22.290	-0.065	-0.065	0.000	0.000	0.000
106	A	143	LEU	0	-0.021	0.004	17.819	-0.012	-0.012	0.000	0.000	0.000
107	A	144	ALA	0	0.004	-0.024	16.989	0.019	0.019	0.000	0.000	0.000
108	A	145	PHE	0	0.032	0.018	11.490	-0.014	-0.014	0.000	0.000	0.000
109	A	146	ASP	-1	-0.844	-0.915	12.066	-0.163	-0.163	0.000	0.000	0.000
110	A	147	PHE	0	0.022	-0.006	5.855	-0.145	-0.145	0.000	0.000	0.000
111	A	148	GLU	-1	-0.927	-0.977	7.365	-0.345	-0.345	0.000	0.000	0.000
112	A	149	ASP	-1	-0.816	-0.877	5.000	1.292	1.292	0.000	0.000	0.000
113	A	150	ASP	-1	-0.889	-0.940	7.093	0.113	0.113	0.000	0.000	0.000
114	A	151	LEU	0	0.025	-0.019	7.860	0.088	0.088	0.000	0.000	0.000
115	A	152	SER	0	-0.100	-0.038	10.716	-0.012	-0.012	0.000	0.000	0.000
116	A	153	ASP	-1	-0.968	-0.982	10.183	0.588	0.588	0.000	0.000	0.000
117	A	154	TYR	0	-0.076	-0.059	5.384	0.178	0.178	0.000	0.000	0.000
118	A	155	TYR	0	-0.070	-0.043	11.644	-0.090	-0.090	0.000	0.000	0.000
119	A	156	ALA	0	-0.017	0.001	13.793	0.001	0.001	0.000	0.000	0.000
120	A	157	MET	0	-0.023	-0.030	15.317	-0.012	-0.012	0.000	0.000	0.000
121	A	158	THR	0	0.032	0.013	17.547	-0.012	-0.012	0.000	0.000	0.000
122	A	159	ASP	-1	-0.831	-0.907	20.249	0.066	0.066	0.000	0.000	0.000
123	A	160	LYS	1	0.937	0.979	22.293	0.003	0.003	0.000	0.000	0.000
124	A	161	ALA	0	-0.040	-0.021	24.919	0.005	0.005	0.000	0.000	0.000
125	A	162	VAL	0	0.010	0.003	24.553	-0.006	-0.006	0.000	0.000	0.000
126	A	163	LYS	1	0.955	0.973	26.949	-0.009	-0.009	0.000	0.000	0.000
127	A	164	LYS	1	0.947	0.982	22.925	-0.069	-0.069	0.000	0.000	0.000
128	A	165	THR	0	-0.027	-0.008	24.476	-0.002	-0.002	0.000	0.000	0.000
129	A	166	ILE	0	-0.016	-0.010	21.964	0.001	0.001	0.000	0.000	0.000
130	A	167	PHE	0	-0.018	0.006	23.129	-0.004	-0.004	0.000	0.000	0.000
131	A	168	TYR	0	0.027	0.000	22.937	0.009	0.009	0.000	0.000	0.000
132	A	169	GLY	0	0.095	0.063	23.715	-0.009	-0.009	0.000	0.000	0.000
133	A	170	ARG	1	0.913	0.932	25.004	-0.047	-0.047	0.000	0.000	0.000
134	A	171	ASN	0	-0.034	-0.028	21.991	-0.001	-0.001	0.000	0.000	0.000
135	A	172	GLY	0	0.042	0.047	25.741	0.005	0.005	0.000	0.000	0.000
136	A	173	LYS	1	0.954	0.982	19.455	-0.176	-0.176	0.000	0.000	0.000
137	A	174	PRO	0	-0.005	-0.012	19.092	-0.016	-0.016	0.000	0.000	0.000
138	A	175	GLU	-1	-0.908	-0.944	18.892	0.079	0.079	0.000	0.000	0.000
139	A	176	THR	0	0.017	0.004	18.143	-0.005	-0.005	0.000	0.000	0.000
140	A	177	LYS	1	0.886	0.951	17.580	-0.124	-0.124	0.000	0.000	0.000
141	A	178	TYR	0	0.028	0.013	19.922	-0.014	-0.014	0.000	0.000	0.000
142	A	179	PHE	0	-0.006	-0.015	17.366	0.010	0.010	0.000	0.000	0.000
143	A	180	GLY	0	0.020	0.008	22.647	-0.010	-0.010	0.000	0.000	0.000
144	A	181	VAL	0	-0.015	-0.025	26.018	0.004	0.004	0.000	0.000	0.000
145	A	182	ARG	1	0.943	0.986	24.823	0.016	0.016	0.000	0.000	0.000
146	A	183	ASP	-1	-0.977	-0.978	28.842	-0.014	-0.014	0.000	0.000	0.000
147	A	184	SER	0	-0.052	-0.054	28.683	0.003	0.003	0.000	0.000	0.000
148	A	185	ASP	-1	-0.811	-0.893	29.047	-0.031	-0.031	0.000	0.000	0.000
149	A	186	ARG	1	0.894	0.956	21.576	0.019	0.019	0.000	0.000	0.000
150	A	187	PHE	0	-0.085	-0.020	24.158	0.010	0.010	0.000	0.000	0.000
151	A	188	ILE	0	0.041	0.021	17.795	-0.007	-0.007	0.000	0.000	0.000
152	A	189	ARG	1	0.882	0.960	19.589	0.050	0.050	0.000	0.000	0.000
153	A	190	ILE	0	0.044	0.019	13.857	-0.014	-0.014	0.000	0.000	0.000
154	A	191	TYR	0	-0.042	-0.033	15.908	0.018	0.018	0.000	0.000	0.000
155	A	192	ASN	0	0.083	0.055	15.543	-0.035	-0.035	0.000	0.000	0.000
156	A	193	LYS	1	0.916	0.941	15.498	0.082	0.082	0.000	0.000	0.000
157	A	194	LYS	1	0.914	0.962	15.669	0.003	0.003	0.000	0.000	0.000
158	A	195	GLN	0	-0.084	-0.056	17.480	-0.006	-0.006	0.000	0.000	0.000
159	A	196	GLU	-1	-0.776	-0.883	19.842	-0.054	-0.054	0.000	0.000	0.000
160	A	197	ARG	1	0.897	0.937	18.502	0.095	0.095	0.000	0.000	0.000
161	A	198	LYS	1	0.922	0.965	21.547	-0.008	-0.008	0.000	0.000	0.000
162	A	199	ASP	-1	-0.976	-0.995	23.330	-0.006	-0.006	0.000	0.000	0.000
163	A	200	ASN	0	-0.069	-0.016	24.941	0.002	0.002	0.000	0.000	0.000
164	A	201	ALA	0	-0.043	-0.011	26.694	-0.003	-0.003	0.000	0.000	0.000
165	A	202	ASP	-1	-0.911	-0.952	23.342	-0.073	-0.073	0.000	0.000	0.000
166	A	203	VAL	0	-0.061	-0.036	23.129	0.004	0.004	0.000	0.000	0.000
167	A	204	GLU	-1	-0.946	-0.960	21.686	-0.038	-0.038	0.000	0.000	0.000
168	A	205	VAL	0	-0.030	-0.018	15.844	-0.014	-0.014	0.000	0.000	0.000
169	A	206	MET	0	-0.005	-0.008	15.775	0.024	0.024	0.000	0.000	0.000
170	A	207	SER	0	0.043	0.030	10.955	0.054	0.054	0.000	0.000	0.000
171	A	208	GLU	-1	-0.925	-0.965	12.500	0.174	0.174	0.000	0.000	0.000
172	A	209	HIS	0	-0.037	-0.011	10.380	-0.003	-0.003	0.000	0.000	0.000
173	A	210	LEU	0	0.022	0.003	11.329	-0.052	-0.052	0.000	0.000	0.000
174	A	211	TRP	0	-0.032	0.006	10.898	0.030	0.030	0.000	0.000	0.000
175	A	212	ARG	1	0.818	0.922	11.737	0.093	0.093	0.000	0.000	0.000
176	A	213	VAL	0	-0.019	-0.018	12.048	0.053	0.053	0.000	0.000	0.000
177	A	214	GLU	-1	-0.869	-0.942	14.774	-0.099	-0.099	0.000	0.000	0.000
178	A	215	ILE	0	-0.038	-0.028	16.461	0.026	0.026	0.000	0.000	0.000
179	A	216	GLU	-1	-0.874	-0.954	20.087	-0.048	-0.048	0.000	0.000	0.000
180	A	217	LEU	0	-0.011	-0.010	22.212	0.010	0.010	0.000	0.000	0.000
181	A	218	LYS	1	0.891	0.940	25.720	0.034	0.034	0.000	0.000	0.000
182	A	219	ARG	1	0.851	0.915	29.498	0.027	0.027	0.000	0.000	0.000
183	A	220	ASP	-1	-0.800	-0.908	31.878	-0.036	-0.036	0.000	0.000	0.000
184	A	221	MET	0	-0.051	-0.029	24.821	-0.002	-0.002	0.000	0.000	0.000
185	A	222	VAL	0	-0.053	-0.003	26.782	-0.007	-0.007	0.000	0.000	0.000
186	A	223	ASP	-1	-0.887	-0.949	26.985	-0.069	-0.069	0.000	0.000	0.000
187	A	224	TYR	0	-0.048	-0.023	25.456	-0.002	-0.002	0.000	0.000	0.000
188	A	225	TRP	0	-0.023	-0.016	20.515	-0.012	-0.012	0.000	0.000	0.000
189	A	226	ASN	0	0.016	0.010	20.800	-0.009	-0.009	0.000	0.000	0.000
190	A	227	ASP	-1	-1.011	-1.015	19.779	-0.092	-0.092	0.000	0.000	0.000
191	A	228	CYS	0	0.001	0.035	20.120	0.015	0.015	0.000	0.000	0.000
192	A	229	PHE	0	-0.036	-0.032	13.874	0.018	0.018	0.000	0.000	0.000
193	A	230	ASN	0	0.029	-0.004	16.932	-0.001	-0.001	0.000	0.000	0.000
194	A	231	ASP	-1	-0.905	-0.959	18.604	0.010	0.010	0.000	0.000	0.000
195	A	232	LEU	0	-0.001	0.008	14.585	0.021	0.021	0.000	0.000	0.000
196	A	233	HIS	1	0.823	0.927	13.774	-0.084	-0.084	0.000	0.000	0.000
197	A	234	ILE	0	-0.006	0.005	9.987	-0.011	-0.011	0.000	0.000	0.000
198	A	235	LEU	0	0.010	0.016	9.958	0.051	0.051	0.000	0.000	0.000
199	A	236	LYS	1	1.030	1.018	7.405	-1.172	-1.172	0.000	0.000	0.000
200	A	237	PRO	0	-0.019	-0.007	11.265	0.019	0.019	0.000	0.000	0.000
201	A	238	ASP	-1	-0.806	-0.924	14.645	0.324	0.324	0.000	0.000	0.000
202	A	239	TRP	0	0.017	-0.006	16.888	-0.027	-0.027	0.000	0.000	0.000
203	A	240	SER	0	-0.016	-0.009	19.620	-0.017	-0.017	0.000	0.000	0.000
204	A	241	SER	0	-0.017	-0.002	18.167	-0.031	-0.031	0.000	0.000	0.000
205	A	242	LEU	0	-0.029	0.000	20.869	-0.019	-0.019	0.000	0.000	0.000
206	A	243	GLU	-1	-0.879	-0.942	23.431	0.100	0.100	0.000	0.000	0.000
207	A	244	LYS	1	0.894	0.956	26.584	-0.089	-0.089	0.000	0.000	0.000
208	A	245	VAL	0	0.110	0.022	27.341	0.005	0.005	0.000	0.000	0.000
209	A	246	LYS	1	0.917	0.940	28.788	-0.067	-0.067	0.000	0.000	0.000
210	A	247	ASP	-1	-0.893	-0.942	25.853	0.099	0.099	0.000	0.000	0.000
211	A	248	GLN	0	-0.008	0.008	23.984	-0.004	-0.004	0.000	0.000	0.000
212	A	249	ALA	0	-0.034	-0.001	24.587	0.006	0.006	0.000	0.000	0.000
213	A	250	MET	0	-0.012	-0.013	26.139	0.001	0.001	0.000	0.000	0.000
214	A	251	ILE	0	0.047	0.008	20.332	-0.002	-0.002	0.000	0.000	0.000
215	A	252	TYR	0	0.030	0.036	21.960	-0.002	-0.002	0.000	0.000	0.000
216	A	253	MET	0	0.017	0.004	23.002	-0.003	-0.003	0.000	0.000	0.000
217	A	254	LEU	0	-0.060	-0.023	23.013	-0.004	-0.004	0.000	0.000	0.000
218	A	255	ILE	0	-0.055	-0.036	17.772	-0.002	-0.002	0.000	0.000	0.000
219	A	256	HIS	0	-0.087	-0.037	20.219	0.020	0.020	0.000	0.000	0.000
220	A	257	GLU	-1	-0.934	-0.956	22.786	0.080	0.080	0.000	0.000	0.000
221	A	258	GLU	-1	-0.768	-0.872	22.085	0.098	0.098	0.000	0.000	0.000
222	A	259	SER	0	-0.045	-0.038	24.951	-0.006	-0.006	0.000	0.000	0.000
223	A	260	THR	0	-0.057	-0.035	26.652	-0.008	-0.008	0.000	0.000	0.000
224	A	261	TRP	0	0.070	0.028	21.525	-0.013	-0.013	0.000	0.000	0.000
225	A	262	GLY	0	-0.093	-0.049	27.755	-0.006	-0.006	0.000	0.000	0.000
226	A	263	LYS	1	0.935	0.977	31.078	-0.065	-0.065	0.000	0.000	0.000
227	A	264	LEU	0	-0.021	0.008	27.768	-0.002	-0.002	0.000	0.000	0.000
228	A	265	GLU	-1	-0.846	-0.937	31.881	0.036	0.036	0.000	0.000	0.000
229	A	266	ARG	1	0.937	0.957	31.340	-0.022	-0.022	0.000	0.000	0.000
230	A	267	ARG	1	0.969	0.969	30.501	-0.039	-0.039	0.000	0.000	0.000
231	A	268	THR	0	0.017	0.012	29.777	0.001	0.001	0.000	0.000	0.000
232	A	269	LYS	1	0.945	0.980	26.875	-0.044	-0.044	0.000	0.000	0.000
233	A	270	ASN	0	0.012	0.002	25.544	0.006	0.006	0.000	0.000	0.000
234	A	271	LYS	1	1.008	1.033	25.116	-0.071	-0.071	0.000	0.000	0.000
235	A	272	TYR	0	0.022	-0.004	24.056	0.001	0.001	0.000	0.000	0.000
236	A	273	ARG	1	0.881	0.961	21.279	-0.049	-0.049	0.000	0.000	0.000
237	A	274	GLU	-1	-0.939	-0.973	20.308	0.083	0.083	0.000	0.000	0.000
238	A	275	MET	0	-0.049	-0.014	20.322	0.007	0.007	0.000	0.000	0.000
239	A	276	LEU	0	0.008	-0.006	17.553	0.014	0.014	0.000	0.000	0.000
240	A	277	LYS	1	0.858	0.922	15.657	-0.051	-0.051	0.000	0.000	0.000
241	A	278	SER	0	-0.052	-0.039	15.524	0.016	0.016	0.000	0.000	0.000
242	A	279	ILE	0	-0.038	0.016	16.445	0.000	0.000	0.000	0.000	0.000
243	A	280	SER	0	-0.036	-0.021	11.845	0.023	0.023	0.000	0.000	0.000
244	A	281	GLU	-1	-0.936	-0.952	9.304	0.506	0.506	0.000	0.000	0.000
245	A	282	ILE	0	-0.025	-0.005	5.285	-0.001	-0.001	0.000	0.000	0.000
246	A	283	ASP	-1	-0.757	-0.913	8.147	0.069	0.069	0.000	0.000	0.000
247	A	284	LEU	0	0.022	0.010	4.874	-0.146	-0.146	0.000	0.000	0.000
248	A	285	THR	0	-0.030	-0.051	7.755	-0.190	-0.190	0.000	0.000	0.000
249	A	286	ASP	-1	-0.895	-0.955	8.916	-0.055	-0.055	0.000	0.000	0.000
250	A	287	LEU	0	0.007	0.002	3.445	-0.154	-0.012	0.033	-0.051	-0.124
251	A	288	MET	0	-0.043	0.013	8.152	-0.040	-0.040	0.000	0.000	0.000
252	A	289	LYS	1	0.913	0.957	10.852	0.080	0.080	0.000	0.000	0.000
253	A	290	LEU	0	-0.002	0.022	8.819	0.056	0.056	0.000	0.000	0.000
254	A	291	THR	0	0.076	0.020	9.927	0.070	0.070	0.000	0.000	0.000
255	A	292	LEU	0	-0.052	-0.007	12.403	0.061	0.061	0.000	0.000	0.000
256	A	293	LYS	1	0.877	0.934	15.382	0.191	0.191	0.000	0.000	0.000
257	A	294	GLU	-1	-0.938	-0.969	12.879	-0.551	-0.551	0.000	0.000	0.000
258	A	295	ASN	0	-0.031	-0.027	14.594	0.034	0.034	0.000	0.000	0.000
259	A	296	GLU	-1	-0.910	-0.946	18.266	-0.125	-0.125	0.000	0.000	0.000
260	A	297	LYS	1	0.962	0.961	20.679	0.164	0.164	0.000	0.000	0.000
261	A	298	GLN	0	0.041	0.012	20.587	0.000	0.000	0.000	0.000	0.000
262	A	299	LEU	0	0.018	0.030	18.348	0.019	0.019	0.000	0.000	0.000
263	A	300	GLN	0	0.031	0.002	22.816	0.012	0.012	0.000	0.000	0.000
264	A	301	LYS	1	0.897	0.954	25.646	0.121	0.121	0.000	0.000	0.000
265	A	302	GLN	0	-0.013	-0.015	23.040	0.001	0.001	0.000	0.000	0.000
266	A	303	ILE	0	0.001	0.013	25.263	0.008	0.008	0.000	0.000	0.000
267	A	304	GLU	-1	-0.889	-0.955	28.523	-0.088	-0.088	0.000	0.000	0.000
268	A	305	PHE	0	-0.102	-0.055	30.562	0.007	0.007	0.000	0.000	0.000
269	A	306	TRP	0	0.014	-0.022	29.246	0.008	0.008	0.000	0.000	0.000
270	A	307	GLN	0	0.032	0.016	33.280	0.001	0.001	0.000	0.000	0.000
271	A	308	ARG	1	0.889	0.964	35.018	0.076	0.076	0.000	0.000	0.000
272	A	309	NME	0	0.028	0.030	37.526	0.003	0.003	0.000	0.000	0.000

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