FMO DATABASE

FMODB ID: 5J62Z

Calculation Name: 3FTD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FTD

Chain ID: A

ChEMBL ID:

UniProt ID: O67680

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	239
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3096019.659913
FMO2-HF: Nuclear repulsion	3001424.23283
FMO2-HF: Total energy	-94595.427083
FMO2-MP2: Total energy	-94876.045732

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:7:SER)

Summations of interaction energy for fragment #1(A:7:SER)

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.
-10.345	-5.406	0.636	-2.734	-2.842	-0.001

Interaction energy analysis for fragmet #1(A:7:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.032

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	9	GLY	0	-0.032	-0.026	3.614	-2.893	0.128	-0.030	-1.656	-1.336	0.011
4	A	10	GLN	0	-0.006	0.004	2.533	-5.246	-3.719	0.662	-0.989	-1.200	-0.012
5	A	11	HIS	0	0.035	0.026	6.261	0.764	0.764	0.000	0.000	0.000	0.000
6	A	12	LEU	0	-0.059	-0.035	9.870	0.384	0.384	0.000	0.000	0.000	0.000
7	A	13	LEU	0	-0.009	0.011	8.203	-0.079	-0.079	0.000	0.000	0.000	0.000
8	A	14	VAL	0	-0.002	-0.014	11.596	0.071	0.071	0.000	0.000	0.000	0.000
9	A	15	SER	0	-0.001	-0.002	13.052	0.085	0.085	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.797	-0.930	10.708	0.318	0.318	0.000	0.000	0.000	0.000
11	A	17	GLY	0	-0.025	0.004	14.543	0.023	0.023	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.015	-0.014	17.631	0.000	0.000	0.000	0.000	0.000	0.000
13	A	19	LEU	0	0.019	0.007	12.134	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.962	0.978	14.456	-0.351	-0.351	0.000	0.000	0.000	0.000
15	A	21	LYS	1	0.943	0.992	18.120	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	22	ILE	0	-0.018	-0.025	18.066	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	23	ALA	0	0.014	0.002	17.807	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	24	GLU	-1	-0.918	-0.952	19.908	0.106	0.106	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.933	-0.977	23.041	0.007	0.007	0.000	0.000	0.000	0.000
20	A	26	LEU	0	-0.053	-0.029	20.631	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	27	ASN	0	-0.034	-0.014	24.542	0.007	0.007	0.000	0.000	0.000	0.000
22	A	28	ILE	0	-0.031	-0.016	20.392	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	29	GLU	-1	-0.913	-0.956	24.550	0.105	0.105	0.000	0.000	0.000	0.000
24	A	30	GLU	-1	-0.887	-0.954	26.266	0.200	0.200	0.000	0.000	0.000	0.000
25	A	31	GLY	0	-0.019	-0.005	26.679	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	32	ASN	0	-0.012	0.006	24.982	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	33	THR	0	0.018	0.016	23.236	0.022	0.022	0.000	0.000	0.000	0.000
28	A	34	VAL	0	-0.010	-0.003	19.665	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	35	VAL	0	0.012	0.003	20.167	0.004	0.004	0.000	0.000	0.000	0.000
30	A	36	GLU	-1	-0.781	-0.894	13.555	-0.156	-0.156	0.000	0.000	0.000	0.000
31	A	37	VAL	0	-0.030	-0.024	17.455	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	38	GLY	0	-0.047	-0.033	17.407	0.011	0.011	0.000	0.000	0.000	0.000
33	A	39	GLY	0	0.033	0.009	14.172	-0.061	-0.061	0.000	0.000	0.000	0.000
34	A	40	GLY	0	-0.039	-0.032	10.620	0.097	0.097	0.000	0.000	0.000	0.000
35	A	41	THR	0	0.030	0.008	10.848	0.043	0.043	0.000	0.000	0.000	0.000
36	A	42	GLY	0	0.071	0.041	6.870	0.160	0.160	0.000	0.000	0.000	0.000
37	A	43	ASN	0	-0.034	-0.036	6.482	0.801	0.801	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.019	0.004	8.492	0.181	0.181	0.000	0.000	0.000	0.000
39	A	45	THR	0	0.035	-0.001	10.097	0.074	0.074	0.000	0.000	0.000	0.000
40	A	46	LYS	1	0.920	0.957	5.299	-2.842	-2.842	0.000	0.000	0.000	0.000
41	A	47	VAL	0	-0.003	0.011	10.535	0.009	0.009	0.000	0.000	0.000	0.000
42	A	48	LEU	0	-0.015	-0.018	13.487	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	49	LEU	0	-0.008	0.008	12.110	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	50	GLN	0	-0.073	-0.022	13.539	0.097	0.097	0.000	0.000	0.000	0.000
45	A	51	HIS	0	-0.031	-0.008	16.758	-0.055	-0.055	0.000	0.000	0.000	0.000
46	A	52	PRO	0	0.038	0.017	19.960	0.022	0.022	0.000	0.000	0.000	0.000
47	A	53	LEU	0	-0.029	0.000	18.004	-0.029	-0.029	0.000	0.000	0.000	0.000
48	A	54	LYS	1	0.986	0.991	22.069	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	55	LYS	1	0.858	0.926	20.287	-0.089	-0.089	0.000	0.000	0.000	0.000
50	A	56	LEU	0	0.001	0.003	14.858	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	57	TYR	0	0.018	0.006	17.384	0.014	0.014	0.000	0.000	0.000	0.000
52	A	58	VAL	0	0.028	0.015	12.607	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	59	ILE	0	-0.065	-0.027	15.779	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	60	GLU	-1	-0.823	-0.914	11.738	-0.978	-0.978	0.000	0.000	0.000	0.000
55	A	61	LEU	0	0.000	0.000	15.166	0.028	0.028	0.000	0.000	0.000	0.000
56	A	62	ASP	-1	-0.867	-0.927	10.613	-1.702	-1.702	0.000	0.000	0.000	0.000
57	A	63	ARG	1	0.940	0.939	11.778	0.450	0.450	0.000	0.000	0.000	0.000
58	A	64	GLU	-1	-0.918	-0.936	6.428	-3.001	-3.001	0.000	0.000	0.000	0.000
59	A	65	MET	0	-0.044	-0.017	7.327	-0.472	-0.472	0.000	0.000	0.000	0.000
60	A	66	VAL	0	-0.046	-0.033	8.082	0.270	0.270	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.938	-0.962	8.031	-0.113	-0.113	0.000	0.000	0.000	0.000
62	A	68	ASN	0	0.020	0.000	3.735	0.129	0.520	0.004	-0.089	-0.306	0.000
63	A	69	LEU	0	-0.043	-0.014	5.512	1.074	1.074	0.000	0.000	0.000	0.000
64	A	70	LYS	1	0.915	0.967	7.881	0.453	0.453	0.000	0.000	0.000	0.000
65	A	71	SER	0	-0.053	-0.019	5.621	0.564	0.564	0.000	0.000	0.000	0.000
66	A	72	ILE	0	-0.066	-0.041	7.473	0.455	0.455	0.000	0.000	0.000	0.000
67	A	73	GLY	0	0.003	0.001	9.443	-0.238	-0.238	0.000	0.000	0.000	0.000
68	A	74	ASP	-1	-0.828	-0.908	12.767	0.415	0.415	0.000	0.000	0.000	0.000
69	A	75	GLU	-1	-0.879	-0.934	15.047	0.248	0.248	0.000	0.000	0.000	0.000
70	A	76	ARG	1	0.707	0.831	16.924	-0.478	-0.478	0.000	0.000	0.000	0.000
71	A	77	LEU	0	-0.041	-0.004	11.246	-0.069	-0.069	0.000	0.000	0.000	0.000
72	A	78	GLU	-1	-0.882	-0.943	15.819	0.018	0.018	0.000	0.000	0.000	0.000
73	A	79	VAL	0	-0.031	-0.014	11.849	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	80	ILE	0	-0.008	-0.008	15.227	0.006	0.006	0.000	0.000	0.000	0.000
75	A	81	ASN	0	-0.077	-0.045	16.010	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	82	GLU	-1	-0.884	-0.953	17.510	-0.246	-0.246	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.817	-0.899	19.359	-0.367	-0.367	0.000	0.000	0.000	0.000
78	A	84	ALA	0	0.066	0.020	20.307	0.041	0.041	0.000	0.000	0.000	0.000
79	A	85	SER	0	-0.128	-0.082	22.186	0.037	0.037	0.000	0.000	0.000	0.000
80	A	86	LYS	1	0.894	0.933	24.999	0.280	0.280	0.000	0.000	0.000	0.000
81	A	87	PHE	0	0.033	0.035	23.696	0.015	0.015	0.000	0.000	0.000	0.000
82	A	88	PRO	0	0.037	0.031	25.788	0.007	0.007	0.000	0.000	0.000	0.000
83	A	89	PHE	0	0.063	0.024	23.051	0.012	0.012	0.000	0.000	0.000	0.000
84	A	90	CYS	0	-0.081	-0.019	26.814	0.017	0.017	0.000	0.000	0.000	0.000
85	A	91	SER	0	-0.094	-0.040	27.339	0.010	0.010	0.000	0.000	0.000	0.000
86	A	92	LEU	0	0.004	0.009	22.604	0.005	0.005	0.000	0.000	0.000	0.000
87	A	93	GLY	0	0.005	-0.006	26.344	0.020	0.020	0.000	0.000	0.000	0.000
88	A	94	LYS	1	0.920	0.949	28.813	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	95	GLU	-1	-0.926	-0.959	30.031	0.025	0.025	0.000	0.000	0.000	0.000
90	A	96	LEU	0	-0.042	-0.004	25.212	0.011	0.011	0.000	0.000	0.000	0.000
91	A	97	LYS	1	0.837	0.918	24.411	-0.070	-0.070	0.000	0.000	0.000	0.000
92	A	98	VAL	0	0.010	0.010	22.761	0.001	0.001	0.000	0.000	0.000	0.000
93	A	99	VAL	0	0.029	0.010	18.450	0.005	0.005	0.000	0.000	0.000	0.000
94	A	100	GLY	0	0.064	0.036	18.079	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	101	ASN	0	0.006	0.006	15.731	0.081	0.081	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.010	-0.004	18.060	-0.070	-0.070	0.000	0.000	0.000	0.000
97	A	103	PRO	0	0.053	0.032	17.891	0.013	0.013	0.000	0.000	0.000	0.000
98	A	104	TYR	0	0.056	0.003	20.487	0.057	0.057	0.000	0.000	0.000	0.000
99	A	105	ASN	0	-0.061	-0.026	22.599	0.021	0.021	0.000	0.000	0.000	0.000
100	A	106	VAL	0	0.058	0.033	21.311	0.017	0.017	0.000	0.000	0.000	0.000
101	A	107	ALA	0	0.003	0.016	24.383	0.025	0.025	0.000	0.000	0.000	0.000
102	A	108	SER	0	-0.007	-0.023	25.213	0.027	0.027	0.000	0.000	0.000	0.000
103	A	109	LEU	0	0.003	0.010	26.755	0.017	0.017	0.000	0.000	0.000	0.000
104	A	110	ILE	0	0.070	0.036	21.459	0.016	0.016	0.000	0.000	0.000	0.000
105	A	111	ILE	0	-0.016	0.005	25.759	0.022	0.022	0.000	0.000	0.000	0.000
106	A	112	GLU	-1	-0.780	-0.867	28.233	-0.132	-0.132	0.000	0.000	0.000	0.000
107	A	113	ASN	0	-0.041	-0.041	26.006	0.027	0.027	0.000	0.000	0.000	0.000
108	A	114	THR	0	0.020	0.002	26.824	0.012	0.012	0.000	0.000	0.000	0.000
109	A	115	VAL	0	-0.031	-0.004	28.862	0.014	0.014	0.000	0.000	0.000	0.000
110	A	116	TYR	0	-0.104	-0.077	31.920	0.014	0.014	0.000	0.000	0.000	0.000
111	A	117	ASN	0	-0.019	-0.013	29.556	0.014	0.014	0.000	0.000	0.000	0.000
112	A	118	LYS	1	0.923	0.957	31.659	0.059	0.059	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.928	-0.973	33.467	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	121	VAL	0	0.008	0.014	28.016	0.002	0.002	0.000	0.000	0.000	0.000
115	A	122	PRO	0	0.028	0.027	29.861	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	123	LEU	0	-0.006	-0.014	27.159	0.001	0.001	0.000	0.000	0.000	0.000
117	A	124	ALA	0	0.015	0.013	25.792	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	125	VAL	0	-0.014	0.006	22.667	0.002	0.002	0.000	0.000	0.000	0.000
119	A	126	PHE	0	0.030	0.010	22.436	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	127	MET	0	-0.040	0.007	17.933	0.029	0.029	0.000	0.000	0.000	0.000
121	A	128	VAL	0	0.017	0.012	21.976	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	129	GLN	0	0.034	-0.004	24.328	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	130	LYS	1	0.966	0.976	26.271	0.144	0.144	0.000	0.000	0.000	0.000
124	A	131	GLU	-1	-0.866	-0.932	28.882	-0.125	-0.125	0.000	0.000	0.000	0.000
125	A	132	VAL	0	-0.021	-0.008	28.419	0.009	0.009	0.000	0.000	0.000	0.000
126	A	133	ALA	0	0.025	0.008	28.383	0.012	0.012	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.943	-0.983	30.339	-0.096	-0.096	0.000	0.000	0.000	0.000
128	A	135	LYS	1	0.935	0.979	33.767	0.148	0.148	0.000	0.000	0.000	0.000
129	A	136	LEU	0	-0.039	-0.003	29.916	0.009	0.009	0.000	0.000	0.000	0.000
130	A	137	GLN	0	0.002	-0.009	34.008	0.016	0.016	0.000	0.000	0.000	0.000
131	A	138	GLY	0	-0.016	-0.003	35.454	0.008	0.008	0.000	0.000	0.000	0.000
132	A	139	LYS	1	0.907	0.962	38.334	0.048	0.048	0.000	0.000	0.000	0.000
133	A	140	LYS	1	0.931	0.957	36.492	0.078	0.078	0.000	0.000	0.000	0.000
134	A	141	ASP	-1	-0.767	-0.871	37.204	-0.111	-0.111	0.000	0.000	0.000	0.000
135	A	142	THR	0	-0.033	-0.027	38.304	0.003	0.003	0.000	0.000	0.000	0.000
136	A	143	GLY	0	-0.005	-0.010	37.924	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	144	TRP	0	0.032	0.011	34.558	0.007	0.007	0.000	0.000	0.000	0.000
138	A	145	LEU	0	0.013	0.015	31.059	0.006	0.006	0.000	0.000	0.000	0.000
139	A	146	SER	0	-0.005	-0.007	35.615	0.007	0.007	0.000	0.000	0.000	0.000
140	A	147	VAL	0	0.018	0.017	36.516	0.006	0.006	0.000	0.000	0.000	0.000
141	A	148	PHE	0	-0.022	-0.003	34.483	0.006	0.006	0.000	0.000	0.000	0.000
142	A	149	VAL	0	0.030	0.007	32.665	0.005	0.005	0.000	0.000	0.000	0.000
143	A	150	ARG	1	0.908	0.946	35.512	0.080	0.080	0.000	0.000	0.000	0.000
144	A	151	THR	0	-0.042	-0.005	37.934	0.007	0.007	0.000	0.000	0.000	0.000
145	A	152	PHE	0	0.004	-0.021	36.514	0.005	0.005	0.000	0.000	0.000	0.000
146	A	153	TYR	0	0.002	0.012	31.844	0.000	0.000	0.000	0.000	0.000	0.000
147	A	154	ASP	-1	-0.842	-0.905	35.557	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	155	VAL	0	-0.037	-0.029	31.879	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	156	ASN	0	-0.044	-0.013	31.344	0.006	0.006	0.000	0.000	0.000	0.000
150	A	157	TYR	0	-0.012	-0.034	29.955	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	158	VAL	0	0.003	0.012	26.225	0.007	0.007	0.000	0.000	0.000	0.000
152	A	159	MET	0	0.007	0.000	23.317	0.014	0.014	0.000	0.000	0.000	0.000
153	A	160	THR	0	0.009	0.016	26.852	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	161	VAL	0	0.000	0.006	20.753	0.013	0.013	0.000	0.000	0.000	0.000
155	A	162	PRO	0	-0.020	-0.019	24.071	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	163	PRO	0	0.054	0.007	22.472	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	164	ARG	1	0.996	0.982	20.773	0.102	0.102	0.000	0.000	0.000	0.000
158	A	165	PHE	0	-0.026	0.009	18.892	0.004	0.004	0.000	0.000	0.000	0.000
159	A	166	PHE	0	-0.021	-0.012	16.294	0.007	0.007	0.000	0.000	0.000	0.000
160	A	167	VAL	0	-0.016	0.024	14.196	0.046	0.046	0.000	0.000	0.000	0.000
161	A	168	PRO	0	0.101	0.022	13.949	-0.104	-0.104	0.000	0.000	0.000	0.000
162	A	169	PRO	0	-0.013	-0.006	17.008	0.013	0.013	0.000	0.000	0.000	0.000
163	A	170	PRO	0	-0.012	0.020	20.090	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	171	LYS	1	0.965	0.962	22.341	0.353	0.353	0.000	0.000	0.000	0.000
165	A	172	VAL	0	0.006	0.014	25.664	0.027	0.027	0.000	0.000	0.000	0.000
166	A	173	GLN	0	-0.005	-0.015	25.325	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	174	SER	0	0.013	0.016	22.875	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	175	ALA	0	-0.017	-0.012	24.863	0.021	0.021	0.000	0.000	0.000	0.000
169	A	176	VAL	0	0.042	0.030	22.324	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	177	ILE	0	-0.029	-0.014	24.994	0.014	0.014	0.000	0.000	0.000	0.000
171	A	178	LYS	1	0.962	0.985	26.344	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	179	LEU	0	-0.042	-0.020	28.531	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	180	VAL	0	0.035	0.010	30.260	0.006	0.006	0.000	0.000	0.000	0.000
174	A	181	LYS	1	0.851	0.944	32.917	0.026	0.026	0.000	0.000	0.000	0.000
175	A	182	ASN	0	-0.054	-0.046	35.029	0.007	0.007	0.000	0.000	0.000	0.000
176	A	183	GLU	-1	-0.856	-0.926	38.659	-0.044	-0.044	0.000	0.000	0.000	0.000
177	A	184	LYS	1	0.814	0.926	39.068	0.045	0.045	0.000	0.000	0.000	0.000
178	A	185	PHE	0	0.020	0.002	43.520	0.001	0.001	0.000	0.000	0.000	0.000
179	A	186	PRO	0	0.029	0.032	43.945	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	187	VAL	0	-0.053	-0.036	42.476	0.000	0.000	0.000	0.000	0.000	0.000
181	A	188	LYS	1	0.993	0.998	42.852	0.043	0.043	0.000	0.000	0.000	0.000
182	A	189	ASP	-1	-0.825	-0.919	42.492	-0.073	-0.073	0.000	0.000	0.000	0.000
183	A	190	LEU	0	0.045	0.011	36.759	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	191	LYS	1	0.949	0.975	35.584	0.107	0.107	0.000	0.000	0.000	0.000
185	A	192	ASN	0	-0.050	-0.025	40.085	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	193	TYR	0	0.001	-0.012	40.765	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	194	LYS	1	0.861	0.915	34.833	0.135	0.135	0.000	0.000	0.000	0.000
188	A	195	LYS	1	0.927	0.975	40.343	0.082	0.082	0.000	0.000	0.000	0.000
189	A	196	PHE	0	0.030	0.029	42.880	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	197	LEU	0	0.003	0.001	40.354	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	198	THR	0	-0.029	-0.036	38.780	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	199	LYS	1	0.976	0.992	41.534	0.079	0.079	0.000	0.000	0.000	0.000
193	A	200	ILE	0	0.004	0.011	44.985	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	201	PHE	0	0.026	0.003	41.792	0.000	0.000	0.000	0.000	0.000	0.000
195	A	202	GLN	0	-0.058	-0.005	40.900	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	203	ASN	0	-0.016	-0.021	44.500	0.004	0.004	0.000	0.000	0.000	0.000
197	A	204	ARG	1	0.973	0.985	42.149	0.106	0.106	0.000	0.000	0.000	0.000
198	A	205	ARG	1	0.985	0.994	45.750	0.087	0.087	0.000	0.000	0.000	0.000
199	A	206	LYS	1	0.887	0.965	48.558	0.081	0.081	0.000	0.000	0.000	0.000
200	A	207	VAL	0	0.008	0.013	51.057	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	208	LEU	0	0.102	0.031	49.759	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	209	ARG	1	0.974	0.993	53.357	0.052	0.052	0.000	0.000	0.000	0.000
203	A	210	LYS	1	0.836	0.921	54.281	0.064	0.064	0.000	0.000	0.000	0.000
204	A	211	LYS	1	0.705	0.847	47.316	0.079	0.079	0.000	0.000	0.000	0.000
205	A	212	ILE	0	0.004	0.015	50.691	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	213	PRO	0	0.059	0.030	54.470	0.001	0.001	0.000	0.000	0.000	0.000
207	A	214	GLU	-1	-0.851	-0.965	58.180	-0.043	-0.043	0.000	0.000	0.000	0.000
208	A	215	GLU	-1	-0.932	-0.959	60.084	-0.039	-0.039	0.000	0.000	0.000	0.000
209	A	216	LEU	0	0.086	0.038	55.884	0.001	0.001	0.000	0.000	0.000	0.000
210	A	217	LEU	0	-0.066	-0.025	53.971	0.000	0.000	0.000	0.000	0.000	0.000
211	A	218	LYS	1	0.887	0.951	57.371	0.041	0.041	0.000	0.000	0.000	0.000
212	A	219	GLU	-1	-0.895	-0.925	59.356	-0.035	-0.035	0.000	0.000	0.000	0.000
213	A	220	ALA	0	-0.035	-0.014	54.823	0.001	0.001	0.000	0.000	0.000	0.000
214	A	221	GLY	0	-0.001	-0.006	56.195	0.000	0.000	0.000	0.000	0.000	0.000
215	A	222	ILE	0	-0.049	-0.024	52.573	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	223	ASN	0	0.029	0.010	56.345	0.000	0.000	0.000	0.000	0.000	0.000
217	A	224	PRO	0	0.057	0.023	56.224	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	225	ASP	-1	-0.872	-0.936	56.828	-0.053	-0.053	0.000	0.000	0.000	0.000
219	A	226	ALA	0	-0.031	-0.004	52.697	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	227	ARG	1	0.907	0.916	49.130	0.065	0.065	0.000	0.000	0.000	0.000
221	A	228	VAL	0	0.025	0.004	45.125	0.001	0.001	0.000	0.000	0.000	0.000
222	A	229	GLU	-1	-0.892	-0.956	42.606	-0.093	-0.093	0.000	0.000	0.000	0.000
223	A	230	GLN	0	-0.044	-0.022	45.426	0.000	0.000	0.000	0.000	0.000	0.000
224	A	231	LEU	0	-0.026	0.017	47.277	0.003	0.003	0.000	0.000	0.000	0.000
225	A	232	SER	0	0.011	0.007	46.296	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	233	LEU	0	-0.003	-0.028	41.374	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	234	GLU	-1	-0.886	-0.943	45.495	-0.035	-0.035	0.000	0.000	0.000	0.000
228	A	235	ASP	-1	-0.830	-0.926	48.898	-0.046	-0.046	0.000	0.000	0.000	0.000
229	A	236	PHE	0	-0.039	-0.029	44.814	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	237	PHE	0	0.015	0.005	46.769	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	238	LYS	1	0.959	0.996	48.352	0.040	0.040	0.000	0.000	0.000	0.000
232	A	239	LEU	0	0.010	0.003	50.324	0.000	0.000	0.000	0.000	0.000	0.000
233	A	240	TYR	0	-0.032	-0.012	46.137	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	241	ARG	1	0.920	0.956	48.611	0.041	0.041	0.000	0.000	0.000	0.000
235	A	242	LEU	0	0.067	0.054	52.171	0.000	0.000	0.000	0.000	0.000	0.000
236	A	243	ILE	0	-0.068	-0.037	51.080	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	244	GLU	-1	-0.965	-0.982	49.554	-0.060	-0.060	0.000	0.000	0.000	0.000
238	A	245	ASP	-1	-0.947	-0.956	52.728	-0.039	-0.039	0.000	0.000	0.000	0.000
239	A	246	SER	0	-0.117	-0.053	55.976	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:SER)