FMO DATABASE

FMODB ID: YV8Y2

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	OptHSide
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	-3096346.441578
FMO2-HF: Nuclear repulsion	3001749.772448
FMO2-HF: Total energy	-94596.66913
FMO2-MP2: Total energy	-94877.281008

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.
-8.518	-3.216	0.206	-3.018	-2.491	-0.002

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 : 0.042 / q_NPA : 0.023

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	-0.049	-0.036	3.812	-2.043	0.690	-0.022	-1.612	-1.099	0.010
4	A	10	GLN	0	0.007	0.016	3.065	-2.279	-1.176	0.088	-0.604	-0.587	-0.005
5	A	11	HIS	0	0.011	0.013	6.326	0.719	0.719	0.000	0.000	0.000	0.000
6	A	12	LEU	0	-0.065	-0.037	9.937	0.420	0.420	0.000	0.000	0.000	0.000
7	A	13	LEU	0	-0.013	0.011	8.140	-0.144	-0.144	0.000	0.000	0.000	0.000
8	A	14	VAL	0	0.000	-0.011	11.732	0.112	0.112	0.000	0.000	0.000	0.000
9	A	15	SER	0	-0.002	-0.004	13.492	0.064	0.064	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.764	-0.901	11.190	0.033	0.033	0.000	0.000	0.000	0.000
11	A	17	GLY	0	-0.004	0.011	14.899	0.019	0.019	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.017	-0.018	18.038	0.005	0.005	0.000	0.000	0.000	0.000
13	A	19	LEU	0	0.003	0.004	12.453	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.888	0.939	14.214	-0.155	-0.155	0.000	0.000	0.000	0.000
15	A	21	LYS	1	0.829	0.914	18.334	0.064	0.064	0.000	0.000	0.000	0.000
16	A	22	ILE	0	-0.022	-0.029	18.570	0.000	0.000	0.000	0.000	0.000	0.000
17	A	23	ALA	0	0.021	0.005	17.906	0.001	0.001	0.000	0.000	0.000	0.000
18	A	24	GLU	-1	-0.837	-0.903	20.030	0.000	0.000	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.853	-0.919	23.170	-0.070	-0.070	0.000	0.000	0.000	0.000
20	A	26	LEU	0	-0.030	-0.004	20.661	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	27	ASN	0	-0.080	-0.032	24.619	0.009	0.009	0.000	0.000	0.000	0.000
22	A	28	ILE	0	-0.013	-0.006	20.350	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	29	GLU	-1	-0.858	-0.943	24.514	0.015	0.015	0.000	0.000	0.000	0.000
24	A	30	GLU	-1	-0.866	-0.947	26.131	0.093	0.093	0.000	0.000	0.000	0.000
25	A	31	GLY	0	-0.023	-0.007	26.536	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	32	ASN	0	-0.022	0.004	24.817	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	33	THR	0	0.014	0.015	23.435	0.013	0.013	0.000	0.000	0.000	0.000
28	A	34	VAL	0	-0.005	-0.002	19.703	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	35	VAL	0	0.012	0.002	20.182	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	36	GLU	-1	-0.782	-0.895	13.611	-0.515	-0.515	0.000	0.000	0.000	0.000
31	A	37	VAL	0	-0.024	-0.022	17.475	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	38	GLY	0	-0.044	-0.029	17.428	0.005	0.005	0.000	0.000	0.000	0.000
33	A	39	GLY	0	0.028	0.006	14.171	-0.077	-0.077	0.000	0.000	0.000	0.000
34	A	40	GLY	0	-0.036	-0.029	10.684	0.106	0.106	0.000	0.000	0.000	0.000
35	A	41	THR	0	0.029	0.003	10.805	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	42	GLY	0	0.069	0.040	6.978	0.138	0.138	0.000	0.000	0.000	0.000
37	A	43	ASN	0	-0.021	-0.026	6.683	0.723	0.723	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.002	0.014	8.698	0.246	0.246	0.000	0.000	0.000	0.000
39	A	45	THR	0	0.047	0.006	10.123	0.130	0.130	0.000	0.000	0.000	0.000
40	A	46	LYS	1	0.875	0.935	5.527	-0.616	-0.616	0.000	0.000	0.000	0.000
41	A	47	VAL	0	-0.021	-0.006	10.478	0.096	0.096	0.000	0.000	0.000	0.000
42	A	48	LEU	0	-0.002	-0.008	13.538	0.048	0.048	0.000	0.000	0.000	0.000
43	A	49	LEU	0	-0.008	0.008	11.837	0.017	0.017	0.000	0.000	0.000	0.000
44	A	50	GLN	0	-0.055	-0.015	14.326	0.035	0.035	0.000	0.000	0.000	0.000
45	A	51	HIS	0	-0.037	-0.015	16.657	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	52	PRO	0	0.023	0.010	19.803	0.009	0.009	0.000	0.000	0.000	0.000
47	A	53	LEU	0	-0.020	0.004	17.843	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	54	LYS	1	0.983	0.994	21.836	0.009	0.009	0.000	0.000	0.000	0.000
49	A	55	LYS	1	0.852	0.910	20.139	0.054	0.054	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.005	-0.001	14.773	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	57	TYR	0	0.004	-0.002	17.407	0.004	0.004	0.000	0.000	0.000	0.000
52	A	58	VAL	0	0.022	0.014	12.622	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	59	ILE	0	-0.058	-0.024	15.797	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	60	GLU	-1	-0.830	-0.910	11.642	-1.289	-1.289	0.000	0.000	0.000	0.000
55	A	61	LEU	0	0.021	0.011	15.171	0.045	0.045	0.000	0.000	0.000	0.000
56	A	62	ASP	-1	-0.854	-0.932	10.317	-2.001	-2.001	0.000	0.000	0.000	0.000
57	A	63	ARG	1	0.930	0.927	11.748	0.522	0.522	0.000	0.000	0.000	0.000
58	A	64	GLU	-1	-0.903	-0.932	6.409	-3.334	-3.334	0.000	0.000	0.000	0.000
59	A	65	MET	0	-0.028	-0.001	7.177	-0.673	-0.673	0.000	0.000	0.000	0.000
60	A	66	VAL	0	-0.042	-0.031	8.080	0.184	0.184	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.929	-0.958	8.243	-0.288	-0.288	0.000	0.000	0.000	0.000
62	A	68	ASN	0	-0.030	-0.032	3.143	-2.810	-1.344	0.140	-0.802	-0.805	-0.007
63	A	69	LEU	0	-0.016	-0.002	5.505	0.873	0.873	0.000	0.000	0.000	0.000
64	A	70	LYS	1	0.920	0.971	7.893	0.710	0.710	0.000	0.000	0.000	0.000
65	A	71	SER	0	-0.057	-0.026	5.621	0.609	0.609	0.000	0.000	0.000	0.000
66	A	72	ILE	0	-0.077	-0.044	7.476	0.456	0.456	0.000	0.000	0.000	0.000
67	A	73	GLY	0	0.013	0.007	9.465	-0.157	-0.157	0.000	0.000	0.000	0.000
68	A	74	ASP	-1	-0.826	-0.900	12.872	0.198	0.198	0.000	0.000	0.000	0.000
69	A	75	GLU	-1	-0.880	-0.936	14.909	0.140	0.140	0.000	0.000	0.000	0.000
70	A	76	ARG	1	0.713	0.827	16.679	-0.267	-0.267	0.000	0.000	0.000	0.000
71	A	77	LEU	0	-0.042	-0.005	11.239	-0.069	-0.069	0.000	0.000	0.000	0.000
72	A	78	GLU	-1	-0.873	-0.924	15.842	-0.097	-0.097	0.000	0.000	0.000	0.000
73	A	79	VAL	0	-0.024	-0.013	11.811	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	80	ILE	0	-0.004	-0.004	15.237	0.031	0.031	0.000	0.000	0.000	0.000
75	A	81	ASN	0	-0.061	-0.028	15.760	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	82	GLU	-1	-0.877	-0.947	17.508	-0.331	-0.331	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.766	-0.840	19.361	-0.482	-0.482	0.000	0.000	0.000	0.000
78	A	84	ALA	0	0.074	0.023	20.282	0.050	0.050	0.000	0.000	0.000	0.000
79	A	85	SER	0	-0.129	-0.097	22.195	0.047	0.047	0.000	0.000	0.000	0.000
80	A	86	LYS	1	0.823	0.885	25.004	0.393	0.393	0.000	0.000	0.000	0.000
81	A	87	PHE	0	0.036	0.036	23.691	0.019	0.019	0.000	0.000	0.000	0.000
82	A	88	PRO	0	0.020	0.031	25.796	0.007	0.007	0.000	0.000	0.000	0.000
83	A	89	PHE	0	0.078	0.033	23.074	0.011	0.011	0.000	0.000	0.000	0.000
84	A	90	CYS	0	-0.063	-0.006	26.830	0.016	0.016	0.000	0.000	0.000	0.000
85	A	91	SER	0	-0.094	-0.049	27.383	0.013	0.013	0.000	0.000	0.000	0.000
86	A	92	LEU	0	-0.002	0.008	22.494	0.006	0.006	0.000	0.000	0.000	0.000
87	A	93	GLY	0	0.021	0.000	26.360	0.018	0.018	0.000	0.000	0.000	0.000
88	A	94	LYS	1	0.918	0.948	28.834	0.060	0.060	0.000	0.000	0.000	0.000
89	A	95	GLU	-1	-0.921	-0.962	30.050	-0.049	-0.049	0.000	0.000	0.000	0.000
90	A	96	LEU	0	-0.042	-0.002	25.143	0.005	0.005	0.000	0.000	0.000	0.000
91	A	97	LYS	1	0.830	0.925	24.410	0.036	0.036	0.000	0.000	0.000	0.000
92	A	98	VAL	0	0.003	0.006	22.837	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	99	VAL	0	0.037	0.014	18.471	0.013	0.013	0.000	0.000	0.000	0.000
94	A	100	GLY	0	0.065	0.037	18.244	-0.042	-0.042	0.000	0.000	0.000	0.000
95	A	101	ASN	0	0.001	0.003	16.091	0.118	0.118	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.009	-0.002	18.128	-0.082	-0.082	0.000	0.000	0.000	0.000
97	A	103	PRO	0	0.048	0.029	17.849	0.025	0.025	0.000	0.000	0.000	0.000
98	A	104	TYR	0	0.050	-0.001	20.487	0.065	0.065	0.000	0.000	0.000	0.000
99	A	105	ASN	0	-0.047	-0.019	22.219	0.016	0.016	0.000	0.000	0.000	0.000
100	A	106	VAL	0	0.043	0.021	21.321	0.019	0.019	0.000	0.000	0.000	0.000
101	A	107	ALA	0	0.004	0.021	24.346	0.023	0.023	0.000	0.000	0.000	0.000
102	A	108	SER	0	0.004	-0.020	25.213	0.019	0.019	0.000	0.000	0.000	0.000
103	A	109	LEU	0	0.003	0.008	26.815	0.020	0.020	0.000	0.000	0.000	0.000
104	A	110	ILE	0	0.073	0.039	21.447	0.018	0.018	0.000	0.000	0.000	0.000
105	A	111	ILE	0	-0.010	0.007	25.773	0.024	0.024	0.000	0.000	0.000	0.000
106	A	112	GLU	-1	-0.767	-0.847	28.251	-0.190	-0.190	0.000	0.000	0.000	0.000
107	A	113	ASN	0	-0.035	-0.039	25.994	0.038	0.038	0.000	0.000	0.000	0.000
108	A	114	THR	0	0.011	-0.004	26.882	0.010	0.010	0.000	0.000	0.000	0.000
109	A	115	VAL	0	-0.026	-0.003	28.881	0.016	0.016	0.000	0.000	0.000	0.000
110	A	116	TYR	0	-0.111	-0.094	31.893	0.020	0.020	0.000	0.000	0.000	0.000
111	A	117	ASN	0	-0.021	-0.018	29.624	0.017	0.017	0.000	0.000	0.000	0.000
112	A	118	LYS	1	0.921	0.931	31.680	0.109	0.109	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.940	-0.953	33.489	-0.090	-0.090	0.000	0.000	0.000	0.000
114	A	121	VAL	0	0.013	0.017	27.951	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	122	PRO	0	0.027	0.028	29.970	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	123	LEU	0	0.000	-0.006	27.114	0.004	0.004	0.000	0.000	0.000	0.000
117	A	124	ALA	0	0.011	0.009	25.879	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	125	VAL	0	-0.016	0.005	23.060	0.011	0.011	0.000	0.000	0.000	0.000
119	A	126	PHE	0	0.036	0.012	22.600	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	127	MET	0	-0.041	0.005	18.398	0.042	0.042	0.000	0.000	0.000	0.000
121	A	128	VAL	0	0.008	0.006	22.284	-0.040	-0.040	0.000	0.000	0.000	0.000
122	A	129	GLN	0	0.050	0.005	24.666	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	130	LYS	1	0.889	0.937	26.566	0.190	0.190	0.000	0.000	0.000	0.000
124	A	131	GLU	-1	-0.815	-0.893	29.287	-0.177	-0.177	0.000	0.000	0.000	0.000
125	A	132	VAL	0	-0.005	-0.005	28.419	0.012	0.012	0.000	0.000	0.000	0.000
126	A	133	ALA	0	0.031	0.017	28.722	0.013	0.013	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.838	-0.923	30.671	-0.139	-0.139	0.000	0.000	0.000	0.000
128	A	135	LYS	1	0.804	0.884	34.081	0.187	0.187	0.000	0.000	0.000	0.000
129	A	136	LEU	0	-0.028	-0.001	30.237	0.012	0.012	0.000	0.000	0.000	0.000
130	A	137	GLN	0	0.030	0.016	34.289	0.019	0.019	0.000	0.000	0.000	0.000
131	A	138	GLY	0	-0.019	-0.009	35.744	0.010	0.010	0.000	0.000	0.000	0.000
132	A	139	LYS	1	0.881	0.948	37.892	0.100	0.100	0.000	0.000	0.000	0.000
133	A	140	LYS	1	0.841	0.898	37.009	0.131	0.131	0.000	0.000	0.000	0.000
134	A	141	ASP	-1	-0.767	-0.855	37.534	-0.155	-0.155	0.000	0.000	0.000	0.000
135	A	142	THR	0	-0.037	-0.026	38.532	0.003	0.003	0.000	0.000	0.000	0.000
136	A	143	GLY	0	0.023	0.005	37.928	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	144	TRP	0	0.032	0.007	34.386	0.007	0.007	0.000	0.000	0.000	0.000
138	A	145	LEU	0	0.014	0.017	31.035	0.005	0.005	0.000	0.000	0.000	0.000
139	A	146	SER	0	-0.011	-0.021	35.678	0.006	0.006	0.000	0.000	0.000	0.000
140	A	147	VAL	0	-0.012	0.001	36.691	0.005	0.005	0.000	0.000	0.000	0.000
141	A	148	PHE	0	-0.007	-0.008	34.467	0.006	0.006	0.000	0.000	0.000	0.000
142	A	149	VAL	0	0.022	0.001	32.723	0.004	0.004	0.000	0.000	0.000	0.000
143	A	150	ARG	1	0.932	0.970	35.579	0.127	0.127	0.000	0.000	0.000	0.000
144	A	151	THR	0	-0.028	0.014	38.120	0.007	0.007	0.000	0.000	0.000	0.000
145	A	152	PHE	0	0.007	-0.016	36.510	0.007	0.007	0.000	0.000	0.000	0.000
146	A	153	TYR	0	0.003	0.005	31.906	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	154	ASP	-1	-0.821	-0.879	35.730	-0.083	-0.083	0.000	0.000	0.000	0.000
148	A	155	VAL	0	-0.029	-0.024	32.085	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	156	ASN	0	-0.043	-0.015	31.557	0.014	0.014	0.000	0.000	0.000	0.000
150	A	157	TYR	0	0.001	-0.011	30.759	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	158	VAL	0	0.007	0.015	26.491	0.010	0.010	0.000	0.000	0.000	0.000
152	A	159	MET	0	0.023	0.010	23.915	0.013	0.013	0.000	0.000	0.000	0.000
153	A	160	THR	0	-0.047	-0.024	27.220	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	161	VAL	0	0.017	0.002	21.188	0.012	0.012	0.000	0.000	0.000	0.000
155	A	162	PRO	0	-0.013	-0.014	24.447	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	163	PRO	0	0.068	0.013	22.602	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	164	ARG	1	0.987	0.979	20.825	0.133	0.133	0.000	0.000	0.000	0.000
158	A	165	PHE	0	-0.024	0.008	19.101	0.006	0.006	0.000	0.000	0.000	0.000
159	A	166	PHE	0	-0.021	-0.012	16.462	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	167	VAL	0	-0.010	0.027	13.973	0.066	0.066	0.000	0.000	0.000	0.000
161	A	168	PRO	0	0.100	0.019	13.950	-0.122	-0.122	0.000	0.000	0.000	0.000
162	A	169	PRO	0	-0.006	0.000	17.050	0.002	0.002	0.000	0.000	0.000	0.000
163	A	170	PRO	0	-0.018	0.017	20.208	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	171	LYS	1	0.959	0.959	22.395	0.414	0.414	0.000	0.000	0.000	0.000
165	A	172	VAL	0	0.006	0.013	25.727	0.032	0.032	0.000	0.000	0.000	0.000
166	A	173	GLN	0	0.018	0.011	25.513	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	174	SER	0	0.015	0.014	22.373	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	175	ALA	0	-0.019	-0.014	25.250	0.028	0.028	0.000	0.000	0.000	0.000
169	A	176	VAL	0	0.048	0.033	22.594	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	177	ILE	0	-0.041	-0.021	25.308	0.024	0.024	0.000	0.000	0.000	0.000
171	A	178	LYS	1	0.880	0.924	26.570	0.063	0.063	0.000	0.000	0.000	0.000
172	A	179	LEU	0	-0.045	-0.017	28.476	0.007	0.007	0.000	0.000	0.000	0.000
173	A	180	VAL	0	0.044	0.014	30.378	0.001	0.001	0.000	0.000	0.000	0.000
174	A	181	LYS	1	0.846	0.937	33.030	0.094	0.094	0.000	0.000	0.000	0.000
175	A	182	ASN	0	-0.068	-0.063	35.104	0.010	0.010	0.000	0.000	0.000	0.000
176	A	183	GLU	-1	-0.842	-0.910	38.750	-0.098	-0.098	0.000	0.000	0.000	0.000
177	A	184	LYS	1	0.803	0.912	39.163	0.098	0.098	0.000	0.000	0.000	0.000
178	A	185	PHE	0	0.018	-0.005	43.560	0.004	0.004	0.000	0.000	0.000	0.000
179	A	186	PRO	0	0.010	0.027	43.967	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	187	VAL	0	-0.042	-0.031	42.499	0.001	0.001	0.000	0.000	0.000	0.000
181	A	188	LYS	1	0.991	1.000	42.871	0.075	0.075	0.000	0.000	0.000	0.000
182	A	189	ASP	-1	-0.808	-0.907	42.508	-0.117	-0.117	0.000	0.000	0.000	0.000
183	A	190	LEU	0	0.045	0.013	36.754	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	191	LYS	1	0.955	0.980	35.230	0.162	0.162	0.000	0.000	0.000	0.000
185	A	192	ASN	0	-0.040	-0.013	40.096	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	193	TYR	0	0.025	0.005	40.817	0.001	0.001	0.000	0.000	0.000	0.000
187	A	194	LYS	1	0.849	0.915	34.576	0.196	0.196	0.000	0.000	0.000	0.000
188	A	195	LYS	1	0.868	0.948	40.356	0.114	0.114	0.000	0.000	0.000	0.000
189	A	196	PHE	0	0.023	0.020	42.889	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	197	LEU	0	0.006	0.004	40.449	0.000	0.000	0.000	0.000	0.000	0.000
191	A	198	THR	0	-0.027	-0.045	38.807	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	199	LYS	1	0.974	1.001	41.545	0.107	0.107	0.000	0.000	0.000	0.000
193	A	200	ILE	0	-0.003	0.008	45.078	0.001	0.001	0.000	0.000	0.000	0.000
194	A	201	PHE	0	0.038	0.012	41.757	0.001	0.001	0.000	0.000	0.000	0.000
195	A	202	GLN	0	-0.063	-0.016	40.838	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	203	ASN	0	-0.021	-0.024	44.500	0.007	0.007	0.000	0.000	0.000	0.000
197	A	204	ARG	1	0.919	0.941	42.243	0.141	0.141	0.000	0.000	0.000	0.000
198	A	205	ARG	1	0.991	0.992	45.750	0.112	0.112	0.000	0.000	0.000	0.000
199	A	206	LYS	1	0.879	0.957	48.558	0.105	0.105	0.000	0.000	0.000	0.000
200	A	207	VAL	0	-0.013	0.004	51.057	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	208	LEU	0	0.094	0.029	49.788	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	209	ARG	1	0.904	0.938	53.357	0.069	0.069	0.000	0.000	0.000	0.000
203	A	210	LYS	1	0.861	0.932	54.354	0.084	0.084	0.000	0.000	0.000	0.000
204	A	211	LYS	1	0.701	0.838	47.383	0.109	0.109	0.000	0.000	0.000	0.000
205	A	212	ILE	0	0.000	0.010	50.492	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	213	PRO	0	0.067	0.035	54.483	0.001	0.001	0.000	0.000	0.000	0.000
207	A	214	GLU	-1	-0.814	-0.914	58.192	-0.062	-0.062	0.000	0.000	0.000	0.000
208	A	215	GLU	-1	-0.936	-0.959	60.084	-0.059	-0.059	0.000	0.000	0.000	0.000
209	A	216	LEU	0	0.086	0.038	55.968	0.000	0.000	0.000	0.000	0.000	0.000
210	A	217	LEU	0	-0.068	-0.025	54.001	0.000	0.000	0.000	0.000	0.000	0.000
211	A	218	LYS	1	0.847	0.901	57.388	0.059	0.059	0.000	0.000	0.000	0.000
212	A	219	GLU	-1	-0.895	-0.930	59.465	-0.057	-0.057	0.000	0.000	0.000	0.000
213	A	220	ALA	0	-0.023	-0.006	54.894	0.001	0.001	0.000	0.000	0.000	0.000
214	A	221	GLY	0	-0.003	-0.002	56.368	0.000	0.000	0.000	0.000	0.000	0.000
215	A	222	ILE	0	-0.052	-0.025	52.633	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	223	ASN	0	0.027	0.006	56.510	0.001	0.001	0.000	0.000	0.000	0.000
217	A	224	PRO	0	0.062	0.025	56.311	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	225	ASP	-1	-0.824	-0.902	56.828	-0.074	-0.074	0.000	0.000	0.000	0.000
219	A	226	ALA	0	-0.019	0.009	52.886	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	227	ARG	1	0.929	0.942	49.208	0.088	0.088	0.000	0.000	0.000	0.000
221	A	228	VAL	0	0.028	0.004	45.232	0.001	0.001	0.000	0.000	0.000	0.000
222	A	229	GLU	-1	-0.852	-0.913	43.074	-0.126	-0.126	0.000	0.000	0.000	0.000
223	A	230	GLN	0	-0.043	-0.022	45.606	0.001	0.001	0.000	0.000	0.000	0.000
224	A	231	LEU	0	-0.024	0.017	47.429	0.004	0.004	0.000	0.000	0.000	0.000
225	A	232	SER	0	-0.002	-0.028	46.568	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	233	LEU	0	0.003	-0.025	41.635	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	234	GLU	-1	-0.836	-0.912	45.706	-0.065	-0.065	0.000	0.000	0.000	0.000
228	A	235	ASP	-1	-0.796	-0.885	49.091	-0.074	-0.074	0.000	0.000	0.000	0.000
229	A	236	PHE	0	-0.030	-0.021	45.069	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	237	PHE	0	0.005	0.004	46.637	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	238	LYS	1	0.882	0.954	48.372	0.067	0.067	0.000	0.000	0.000	0.000
232	A	239	LEU	0	0.021	0.009	50.406	0.001	0.001	0.000	0.000	0.000	0.000
233	A	240	TYR	0	-0.122	-0.082	46.533	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	241	ARG	1	0.940	0.960	48.936	0.072	0.072	0.000	0.000	0.000	0.000
235	A	242	LEU	0	0.065	0.051	52.188	0.001	0.001	0.000	0.000	0.000	0.000
236	A	243	ILE	0	-0.072	-0.039	51.025	0.000	0.000	0.000	0.000	0.000	0.000
237	A	244	GLU	-1	-0.860	-0.913	48.707	-0.093	-0.093	0.000	0.000	0.000	0.000
238	A	245	ASP	-1	-0.947	-0.963	52.741	-0.065	-0.065	0.000	0.000	0.000	0.000
239	A	246	SER	0	-0.132	-0.053	56.047	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:7:SER)