FMO DATABASE

FMODB ID: KGNG3

Calculation Name: 3PT5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PT5

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-24

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	323
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5286145.967549
FMO2-HF: Nuclear repulsion	5157094.876343
FMO2-HF: Total energy	-129051.091207
FMO2-MP2: Total energy	-129427.203688

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:4:ILE)

Summations of interaction energy for fragment #1(A:4:ILE)

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.
-0.167	2.053	0.212	-0.747	-1.684	0.003

Interaction energy analysis for fragmet #1(A:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.021

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	6	SER	0	-0.044	-0.014	3.742	1.640	3.054	-0.012	-0.479	-0.922	0.002
4	A	7	PRO	0	-0.022	-0.020	5.469	-0.050	-0.050	0.000	0.000	0.000	0.000
5	A	8	ASP	-1	-0.821	-0.885	8.381	-0.007	-0.007	0.000	0.000	0.000	0.000
6	A	9	TYR	0	-0.079	-0.037	11.866	-0.085	-0.085	0.000	0.000	0.000	0.000
7	A	10	TYR	0	-0.007	-0.016	8.979	0.183	0.183	0.000	0.000	0.000	0.000
8	A	11	TYR	0	0.050	0.024	14.024	-0.088	-0.088	0.000	0.000	0.000	0.000
9	A	12	VAL	0	-0.005	-0.019	16.095	0.033	0.033	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.005	0.006	18.323	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	14	THR	0	0.017	0.003	19.950	0.009	0.009	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.010	0.008	21.263	0.004	0.004	0.000	0.000	0.000	0.000
13	A	16	ALA	0	0.047	0.003	23.846	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.033	0.019	27.171	0.003	0.003	0.000	0.000	0.000	0.000
15	A	18	GLN	0	0.052	0.018	30.394	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	19	SER	0	0.051	0.011	29.943	0.005	0.005	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.031	-0.025	29.388	0.009	0.009	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.007	0.030	27.081	0.009	0.009	0.000	0.000	0.000	0.000
19	A	22	MET	0	-0.030	-0.006	24.699	0.010	0.010	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.006	-0.002	23.181	0.002	0.002	0.000	0.000	0.000	0.000
21	A	24	TYR	0	-0.007	-0.019	25.228	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	25	GLY	0	-0.002	0.034	26.876	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.746	-0.873	27.174	0.056	0.056	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.043	0.035	28.280	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.034	-0.003	24.361	0.006	0.006	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.054	0.029	20.484	0.012	0.012	0.000	0.000	0.000	0.000
27	A	30	LEU	0	0.008	-0.002	20.160	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	31	PRO	0	-0.032	-0.015	15.718	0.027	0.027	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.871	-0.937	14.642	0.137	0.137	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.846	0.917	15.783	-0.110	-0.110	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.864	-0.938	15.874	0.233	0.233	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.771	-0.847	16.882	0.203	0.203	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.017	0.033	11.980	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.024	0.011	9.773	0.081	0.081	0.000	0.000	0.000	0.000
35	A	38	HIS	0	0.069	0.029	6.343	0.166	0.166	0.000	0.000	0.000	0.000
36	A	39	PRO	0	-0.003	-0.010	2.980	-0.977	-0.245	0.225	-0.265	-0.693	0.001
37	A	40	ARG	1	0.858	0.923	5.000	-1.708	-1.634	-0.001	-0.003	-0.069	0.000
38	A	41	ILE	0	-0.022	0.007	7.083	-0.363	-0.363	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.878	0.951	5.234	-0.640	-0.640	0.000	0.000	0.000	0.000
40	A	43	GLN	0	0.029	0.006	11.222	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.026	-0.010	14.299	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.019	-0.009	16.267	0.004	0.004	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.729	0.832	17.895	-0.060	-0.060	0.000	0.000	0.000	0.000
44	A	47	PHE	0	0.007	0.017	20.883	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.037	0.014	20.965	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	49	HIS	0	-0.037	-0.039	19.086	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.002	-0.027	13.538	0.006	0.006	0.000	0.000	0.000	0.000
48	A	51	HIS	0	0.047	0.052	14.839	0.032	0.032	0.000	0.000	0.000	0.000
49	A	52	PRO	0	0.015	0.010	18.867	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.036	0.023	20.784	0.002	0.002	0.000	0.000	0.000	0.000
51	A	54	GLY	0	-0.024	0.005	17.052	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	55	PRO	0	-0.014	-0.017	13.219	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	56	SER	0	0.020	0.013	16.514	0.018	0.018	0.000	0.000	0.000	0.000
54	A	57	CYS	0	-0.077	-0.018	16.001	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	58	HIS	0	-0.019	-0.012	17.798	0.008	0.008	0.000	0.000	0.000	0.000
56	A	59	PHE	0	0.055	0.033	18.849	0.011	0.011	0.000	0.000	0.000	0.000
57	A	60	ASN	0	0.015	-0.007	18.984	0.002	0.002	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.814	-0.889	14.823	-0.072	-0.072	0.000	0.000	0.000	0.000
59	A	62	ILE	0	-0.037	-0.019	10.295	0.035	0.035	0.000	0.000	0.000	0.000
60	A	63	ILE	0	-0.015	0.003	10.998	-0.070	-0.070	0.000	0.000	0.000	0.000
61	A	64	PRO	0	0.002	-0.016	8.489	0.090	0.090	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.004	0.030	10.508	-0.060	-0.060	0.000	0.000	0.000	0.000
63	A	66	THR	0	0.023	-0.001	12.766	0.032	0.032	0.000	0.000	0.000	0.000
64	A	67	HIS	0	0.021	0.005	15.166	0.032	0.032	0.000	0.000	0.000	0.000
65	A	68	CYS	0	-0.031	0.003	18.443	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.001	0.001	18.517	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	70	HIS	0	0.041	0.023	18.278	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.799	-0.895	20.662	0.111	0.111	0.000	0.000	0.000	0.000
69	A	72	VAL	0	-0.017	-0.019	23.917	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	73	GLN	0	0.016	0.020	27.032	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.845	-0.923	24.607	0.042	0.042	0.000	0.000	0.000	0.000
72	A	75	MET	0	-0.038	-0.024	25.147	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	76	GLN	0	-0.004	-0.029	18.841	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	77	SER	0	0.041	0.003	24.016	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	78	TYR	0	-0.029	0.009	26.997	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	79	HIS	0	0.032	0.026	24.563	0.014	0.014	0.000	0.000	0.000	0.000
77	A	80	HIS	0	0.022	0.019	27.053	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	81	PRO	0	-0.002	-0.003	28.895	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.040	-0.013	29.789	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.016	0.001	24.849	0.004	0.004	0.000	0.000	0.000	0.000
81	A	84	THR	0	-0.012	0.001	24.293	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	85	ASN	0	0.032	0.014	19.062	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	86	HIS	0	0.024	-0.001	21.611	0.005	0.005	0.000	0.000	0.000	0.000
84	A	87	GLN	0	-0.001	0.003	18.173	0.006	0.006	0.000	0.000	0.000	0.000
85	A	88	THR	0	-0.054	-0.041	15.724	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.037	-0.027	17.917	0.011	0.011	0.000	0.000	0.000	0.000
87	A	90	TYR	0	-0.051	-0.017	16.804	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.044	0.012	22.186	0.013	0.013	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.039	-0.037	24.664	0.001	0.001	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.017	0.001	21.471	0.008	0.008	0.000	0.000	0.000	0.000
91	A	94	GLY	0	-0.013	-0.015	21.888	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	95	GLN	0	0.022	0.013	21.116	0.014	0.014	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.012	0.007	19.148	0.020	0.020	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.015	-0.004	13.217	0.036	0.036	0.000	0.000	0.000	0.000
95	A	98	HIS	0	0.006	-0.013	16.071	0.058	0.058	0.000	0.000	0.000	0.000
96	A	99	ILE	0	0.010	0.009	18.539	0.018	0.018	0.000	0.000	0.000	0.000
97	A	100	ALA	0	0.015	0.006	14.538	0.023	0.023	0.000	0.000	0.000	0.000
98	A	101	ARG	1	0.846	0.898	12.223	-0.415	-0.415	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.782	0.865	14.942	-0.199	-0.199	0.000	0.000	0.000	0.000
100	A	103	LEU	0	0.018	0.007	17.059	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.024	-0.005	9.125	0.017	0.017	0.000	0.000	0.000	0.000
102	A	105	PRO	0	-0.030	-0.018	13.322	0.039	0.039	0.000	0.000	0.000	0.000
103	A	106	PHE	0	-0.033	-0.019	14.563	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	107	ILE	0	-0.043	0.000	12.567	-0.056	-0.056	0.000	0.000	0.000	0.000
105	A	108	PRO	0	-0.002	-0.007	13.729	0.047	0.047	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.830	-0.920	9.192	0.985	0.985	0.000	0.000	0.000	0.000
107	A	110	ASN	0	-0.098	-0.047	8.533	0.323	0.323	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.006	0.016	10.196	-0.082	-0.082	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.023	0.002	9.922	0.293	0.293	0.000	0.000	0.000	0.000
110	A	113	ILE	0	-0.019	-0.002	10.684	-0.168	-0.168	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.049	-0.021	12.183	0.039	0.039	0.000	0.000	0.000	0.000
112	A	115	ILE	0	0.030	0.007	14.424	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	116	VAL	0	0.007	-0.019	17.151	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	117	PRO	0	-0.044	0.013	18.697	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	118	CYS	0	-0.016	-0.010	21.720	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	119	CYS	0	-0.053	-0.004	24.798	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.889	0.915	27.412	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.042	0.036	30.249	0.001	0.001	0.000	0.000	0.000	0.000
119	A	122	GLY	0	-0.035	-0.018	32.251	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	123	SER	0	-0.012	-0.014	32.957	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	124	ALA	0	-0.051	-0.040	35.727	0.003	0.003	0.000	0.000	0.000	0.000
122	A	125	PHE	0	0.013	0.004	36.279	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	126	THR	0	-0.070	-0.033	40.249	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.014	-0.012	41.885	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	128	GLY	0	0.036	0.021	39.826	0.002	0.002	0.000	0.000	0.000	0.000
126	A	129	SER	0	-0.016	-0.024	38.360	0.000	0.000	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.806	-0.935	38.555	0.032	0.032	0.000	0.000	0.000	0.000
128	A	131	GLY	0	-0.018	0.016	36.365	0.002	0.002	0.000	0.000	0.000	0.000
129	A	132	THR	0	-0.036	-0.042	35.506	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	133	TYR	0	0.048	0.025	28.497	0.006	0.006	0.000	0.000	0.000	0.000
131	A	134	SER	0	-0.008	0.013	30.381	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	135	GLU	-1	-0.851	-0.945	29.485	0.014	0.014	0.000	0.000	0.000	0.000
133	A	136	ARG	1	0.849	0.935	25.877	0.035	0.035	0.000	0.000	0.000	0.000
134	A	137	HIS	0	-0.046	-0.050	25.250	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.041	0.042	26.585	0.004	0.004	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.043	-0.032	27.792	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	140	SER	0	-0.025	-0.025	29.621	0.000	0.000	0.000	0.000	0.000	0.000
138	A	141	HIS	0	0.075	0.021	28.740	0.007	0.007	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.840	-0.885	32.112	0.023	0.023	0.000	0.000	0.000	0.000
140	A	143	ALA	0	0.031	0.057	32.789	0.000	0.000	0.000	0.000	0.000	0.000
141	A	144	CYS	0	-0.083	-0.059	33.675	0.005	0.005	0.000	0.000	0.000	0.000
142	A	145	ARG	1	0.872	0.963	36.048	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	146	TRP	0	0.007	0.002	29.438	0.001	0.001	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.070	0.002	36.327	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.078	-0.041	37.114	0.001	0.001	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.885	-0.949	36.693	0.032	0.032	0.000	0.000	0.000	0.000
147	A	150	THR	0	0.006	0.011	35.998	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	151	PRO	0	-0.008	-0.006	33.782	0.003	0.003	0.000	0.000	0.000	0.000
149	A	152	LEU	0	-0.001	0.003	30.735	0.002	0.002	0.000	0.000	0.000	0.000
150	A	153	TYR	0	-0.020	-0.029	30.689	0.008	0.008	0.000	0.000	0.000	0.000
151	A	154	GLN	0	-0.034	-0.031	31.090	0.002	0.002	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.713	-0.821	26.574	0.057	0.057	0.000	0.000	0.000	0.000
153	A	156	LEU	0	0.014	-0.001	26.554	0.006	0.006	0.000	0.000	0.000	0.000
154	A	157	VAL	0	-0.010	0.004	26.536	0.010	0.010	0.000	0.000	0.000	0.000
155	A	158	SER	0	-0.041	-0.018	26.977	0.004	0.004	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.809	0.878	20.233	-0.076	-0.076	0.000	0.000	0.000	0.000
157	A	160	THR	0	0.001	-0.007	22.038	0.015	0.015	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.825	0.899	22.761	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.003	0.011	21.444	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.010	-0.008	18.505	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.034	-0.011	18.497	0.017	0.017	0.000	0.000	0.000	0.000
162	A	165	VAL	0	0.018	0.002	20.798	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.833	0.935	15.628	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	167	ASN	0	0.022	0.009	14.173	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.051	0.036	17.898	0.021	0.021	0.000	0.000	0.000	0.000
166	A	169	GLN	0	-0.038	-0.024	16.852	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	170	ASN	0	-0.036	-0.018	15.720	0.065	0.065	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.870	0.946	18.214	-0.179	-0.179	0.000	0.000	0.000	0.000
169	A	172	PHE	0	-0.010	-0.005	19.729	0.025	0.025	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.003	-0.001	19.149	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.042	0.021	22.827	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	175	VAL	0	-0.045	-0.016	24.001	0.011	0.011	0.000	0.000	0.000	0.000
173	A	176	CYS	0	-0.046	0.001	24.046	0.002	0.002	0.000	0.000	0.000	0.000
174	A	177	TRP	0	0.025	-0.004	26.304	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	178	MET	0	-0.013	0.011	28.815	0.005	0.005	0.000	0.000	0.000	0.000
176	A	179	GLN	0	0.058	0.016	31.115	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	180	GLY	0	0.052	0.053	34.058	0.001	0.001	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.768	-0.856	34.832	0.071	0.071	0.000	0.000	0.000	0.000
179	A	182	PHE	0	-0.004	-0.015	38.109	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	183	ASP	-1	-0.720	-0.837	39.576	0.046	0.046	0.000	0.000	0.000	0.000
181	A	184	LEU	0	-0.041	-0.001	40.680	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	185	MET	0	-0.051	-0.012	41.491	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.048	-0.011	44.385	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	187	SER	0	0.037	0.000	47.140	0.001	0.001	0.000	0.000	0.000	0.000
185	A	188	ASP	-1	-0.885	-0.930	47.642	0.033	0.033	0.000	0.000	0.000	0.000
186	A	189	TYR	0	0.010	0.018	45.481	0.001	0.001	0.000	0.000	0.000	0.000
187	A	190	ALA	0	0.017	-0.002	45.515	0.002	0.002	0.000	0.000	0.000	0.000
188	A	191	SER	0	-0.064	-0.052	46.182	0.002	0.002	0.000	0.000	0.000	0.000
189	A	192	HIS	1	0.878	0.941	37.952	-0.057	-0.057	0.000	0.000	0.000	0.000
190	A	193	PRO	0	-0.017	-0.006	41.784	0.002	0.002	0.000	0.000	0.000	0.000
191	A	194	GLN	0	0.016	-0.001	41.988	0.001	0.001	0.000	0.000	0.000	0.000
192	A	195	HIS	0	0.009	0.019	41.096	0.001	0.001	0.000	0.000	0.000	0.000
193	A	196	PHE	0	-0.007	-0.006	34.070	0.001	0.001	0.000	0.000	0.000	0.000
194	A	197	ASN	0	0.040	0.015	37.714	0.004	0.004	0.000	0.000	0.000	0.000
195	A	198	HIS	1	0.880	0.918	39.094	-0.042	-0.042	0.000	0.000	0.000	0.000
196	A	199	MET	0	0.000	0.029	32.995	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.017	0.016	33.847	0.002	0.002	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-0.824	-0.900	34.946	0.049	0.049	0.000	0.000	0.000	0.000
199	A	202	ALA	0	-0.066	-0.033	36.487	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	203	PHE	0	0.094	0.050	27.017	0.000	0.000	0.000	0.000	0.000	0.000
201	A	204	ARG	1	0.769	0.869	32.004	-0.083	-0.083	0.000	0.000	0.000	0.000
202	A	205	ARG	1	0.843	0.916	33.480	-0.046	-0.046	0.000	0.000	0.000	0.000
203	A	206	ASP	-1	-0.775	-0.854	31.878	0.043	0.043	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.026	-0.012	26.485	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.916	0.959	29.680	-0.055	-0.055	0.000	0.000	0.000	0.000
206	A	209	GLN	0	-0.014	-0.007	29.925	0.000	0.000	0.000	0.000	0.000	0.000
207	A	210	TYR	0	-0.005	0.007	25.908	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	211	HIS	0	0.090	0.044	27.064	0.013	0.013	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.025	-0.006	26.858	0.011	0.011	0.000	0.000	0.000	0.000
210	A	213	GLN	0	-0.093	-0.068	20.970	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	214	LEU	0	-0.015	-0.010	23.737	0.018	0.018	0.000	0.000	0.000	0.000
212	A	215	ASN	0	-0.010	0.001	23.113	0.006	0.006	0.000	0.000	0.000	0.000
213	A	216	ASN	0	-0.027	-0.008	26.453	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	217	ILE	0	0.026	0.010	30.114	0.002	0.002	0.000	0.000	0.000	0.000
215	A	218	THR	0	-0.004	-0.022	31.808	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	219	ASP	-1	-0.863	-0.901	31.963	0.073	0.073	0.000	0.000	0.000	0.000
217	A	220	ALA	0	0.025	0.019	27.607	0.004	0.004	0.000	0.000	0.000	0.000
218	A	221	PRO	0	0.026	0.024	27.377	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	222	TRP	0	-0.029	-0.006	28.403	0.006	0.006	0.000	0.000	0.000	0.000
220	A	223	PHE	0	0.009	0.004	26.038	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	224	CYS	0	-0.028	-0.012	29.417	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	GLY	0	0.018	0.005	31.110	0.000	0.000	0.000	0.000	0.000	0.000
223	A	226	ASP	-1	-0.743	-0.838	31.941	0.074	0.074	0.000	0.000	0.000	0.000
224	A	227	THR	0	-0.053	-0.057	33.639	0.002	0.002	0.000	0.000	0.000	0.000
225	A	228	THR	0	-0.037	-0.034	34.417	0.000	0.000	0.000	0.000	0.000	0.000
226	A	229	TRP	0	0.022	-0.015	36.848	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	230	TYR	0	0.019	0.018	39.683	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	231	TRP	0	-0.017	-0.030	37.087	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.855	0.912	38.341	-0.078	-0.078	0.000	0.000	0.000	0.000
230	A	233	GLU	-1	-0.820	-0.871	42.848	0.050	0.050	0.000	0.000	0.000	0.000
231	A	234	ASN	0	-0.087	-0.044	44.631	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	235	PHE	0	-0.010	0.002	44.013	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	236	PRO	0	0.056	0.038	45.915	0.002	0.002	0.000	0.000	0.000	0.000
234	A	237	HIS	0	0.039	0.028	47.338	0.001	0.001	0.000	0.000	0.000	0.000
235	A	238	ALA	0	0.049	0.020	45.723	0.001	0.001	0.000	0.000	0.000	0.000
236	A	239	TYR	0	-0.053	-0.063	39.136	0.001	0.001	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.942	-0.966	43.242	0.049	0.049	0.000	0.000	0.000	0.000
238	A	241	ALA	0	-0.013	-0.003	45.209	0.001	0.001	0.000	0.000	0.000	0.000
239	A	242	ILE	0	-0.062	-0.041	39.882	0.002	0.002	0.000	0.000	0.000	0.000
240	A	243	TYR	0	0.012	-0.014	35.877	0.001	0.001	0.000	0.000	0.000	0.000
241	A	244	GLY	0	0.072	0.054	40.114	0.004	0.004	0.000	0.000	0.000	0.000
242	A	245	ASN	0	-0.034	-0.029	40.455	0.000	0.000	0.000	0.000	0.000	0.000
243	A	246	TYR	0	-0.060	-0.056	36.173	0.001	0.001	0.000	0.000	0.000	0.000
244	A	247	GLN	0	-0.047	-0.010	37.593	0.003	0.003	0.000	0.000	0.000	0.000
245	A	248	ASN	0	-0.059	-0.022	39.970	0.000	0.000	0.000	0.000	0.000	0.000
246	A	249	ASN	0	-0.012	0.000	39.359	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	250	ILE	0	0.016	0.000	41.362	0.000	0.000	0.000	0.000	0.000	0.000
248	A	251	LEU	0	-0.055	-0.014	37.772	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	252	ALA	0	0.039	0.022	37.254	0.002	0.002	0.000	0.000	0.000	0.000
250	A	253	ASN	0	-0.042	-0.039	32.614	0.001	0.001	0.000	0.000	0.000	0.000
251	A	254	ILE	0	0.005	0.011	33.137	0.005	0.005	0.000	0.000	0.000	0.000
252	A	255	ILE	0	0.000	-0.003	30.802	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	256	PHE	0	0.028	0.013	32.643	0.005	0.005	0.000	0.000	0.000	0.000
254	A	257	VAL	0	-0.018	-0.009	29.130	0.004	0.004	0.000	0.000	0.000	0.000
255	A	258	ASP	-1	-0.851	-0.910	32.504	0.096	0.096	0.000	0.000	0.000	0.000
256	A	259	PHE	0	0.009	-0.008	29.243	0.007	0.007	0.000	0.000	0.000	0.000
257	A	260	GLN	0	-0.046	-0.021	33.371	0.002	0.002	0.000	0.000	0.000	0.000
258	A	261	GLN	0	0.050	0.028	36.642	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	262	GLN	0	0.012	-0.010	40.240	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	263	GLY	0	-0.007	0.000	43.185	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	264	ALA	0	-0.050	-0.001	39.816	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	265	ARG	1	0.828	0.869	40.229	-0.051	-0.051	0.000	0.000	0.000	0.000
263	A	266	GLY	0	-0.011	-0.009	37.255	0.003	0.003	0.000	0.000	0.000	0.000
264	A	267	LEU	0	0.004	-0.015	31.734	0.002	0.002	0.000	0.000	0.000	0.000
265	A	268	THR	0	-0.016	-0.025	32.471	0.004	0.004	0.000	0.000	0.000	0.000
266	A	269	ASN	0	0.030	0.001	31.132	0.005	0.005	0.000	0.000	0.000	0.000
267	A	270	ALA	0	-0.009	0.016	34.099	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	271	PRO	0	0.034	0.013	36.507	0.002	0.002	0.000	0.000	0.000	0.000
269	A	272	ASP	-1	-0.919	-0.961	36.917	0.056	0.056	0.000	0.000	0.000	0.000
270	A	273	GLU	-1	-0.799	-0.865	36.094	0.070	0.070	0.000	0.000	0.000	0.000
271	A	274	ASP	-1	-0.812	-0.869	30.557	0.096	0.096	0.000	0.000	0.000	0.000
272	A	275	PRO	0	-0.028	-0.009	33.236	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	276	ASP	-1	-0.752	-0.882	31.099	0.067	0.067	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.828	-0.876	27.749	0.101	0.101	0.000	0.000	0.000	0.000
275	A	278	LEU	0	0.009	-0.010	28.592	0.002	0.002	0.000	0.000	0.000	0.000
276	A	279	SER	0	-0.126	-0.068	28.637	0.000	0.000	0.000	0.000	0.000	0.000
277	A	280	THR	0	-0.050	-0.054	23.999	0.003	0.003	0.000	0.000	0.000	0.000
278	A	281	GLY	0	-0.021	0.000	24.151	0.004	0.004	0.000	0.000	0.000	0.000
279	A	282	TYR	0	-0.074	-0.048	25.512	0.002	0.002	0.000	0.000	0.000	0.000
280	A	283	TYR	0	0.020	0.015	26.947	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	284	GLY	0	0.064	0.031	28.982	0.004	0.004	0.000	0.000	0.000	0.000
282	A	285	SER	0	-0.046	-0.069	31.025	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	286	ALA	0	0.001	0.002	32.941	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	287	TYR	0	-0.064	-0.037	33.081	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.741	0.864	27.894	-0.060	-0.060	0.000	0.000	0.000	0.000
286	A	289	SER	0	-0.021	-0.046	35.103	0.000	0.000	0.000	0.000	0.000	0.000
287	A	290	PRO	0	-0.006	-0.022	37.207	0.001	0.001	0.000	0.000	0.000	0.000
288	A	291	GLU	-1	-0.926	-0.920	37.002	0.023	0.023	0.000	0.000	0.000	0.000
289	A	292	ASN	0	0.022	0.008	32.851	0.002	0.002	0.000	0.000	0.000	0.000
290	A	293	TRP	0	0.006	0.023	32.773	0.004	0.004	0.000	0.000	0.000	0.000
291	A	294	THR	0	-0.043	-0.035	30.969	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	295	THR	0	-0.025	-0.010	33.996	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	296	ALA	0	0.005	-0.005	37.247	0.001	0.001	0.000	0.000	0.000	0.000
294	A	297	LEU	0	0.003	0.003	40.105	0.000	0.000	0.000	0.000	0.000	0.000
295	A	298	ARG	1	0.882	0.933	34.605	-0.049	-0.049	0.000	0.000	0.000	0.000
296	A	299	SER	0	0.051	0.031	36.309	0.003	0.003	0.000	0.000	0.000	0.000
297	A	300	SER	0	-0.056	-0.014	37.366	0.003	0.003	0.000	0.000	0.000	0.000
298	A	301	HIS	0	0.012	0.002	31.890	0.006	0.006	0.000	0.000	0.000	0.000
299	A	302	PHE	0	0.025	0.005	29.959	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	303	SER	0	0.006	-0.005	29.999	0.003	0.003	0.000	0.000	0.000	0.000
301	A	304	SER	0	0.020	-0.022	24.918	0.007	0.007	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.011	0.025	25.189	0.015	0.015	0.000	0.000	0.000	0.000
303	A	306	ALA	0	0.022	0.011	26.555	0.010	0.010	0.000	0.000	0.000	0.000
304	A	307	ARG	1	0.766	0.888	24.249	-0.102	-0.102	0.000	0.000	0.000	0.000
305	A	308	ARG	1	0.795	0.870	21.153	-0.135	-0.135	0.000	0.000	0.000	0.000
306	A	309	GLY	0	-0.010	0.017	22.754	0.019	0.019	0.000	0.000	0.000	0.000
307	A	310	ILE	0	0.072	0.030	25.445	0.009	0.009	0.000	0.000	0.000	0.000
308	A	311	ILE	0	-0.006	0.004	26.375	0.003	0.003	0.000	0.000	0.000	0.000
309	A	312	SER	0	-0.025	-0.039	21.821	0.008	0.008	0.000	0.000	0.000	0.000
310	A	313	ASP	-1	-0.857	-0.910	23.816	0.217	0.217	0.000	0.000	0.000	0.000
311	A	314	ARG	1	0.832	0.892	25.252	-0.122	-0.122	0.000	0.000	0.000	0.000
312	A	315	PHE	0	-0.014	-0.026	24.706	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	316	VAL	0	-0.018	-0.001	20.531	0.003	0.003	0.000	0.000	0.000	0.000
314	A	317	GLU	-1	-0.867	-0.923	23.540	0.156	0.156	0.000	0.000	0.000	0.000
315	A	318	ALA	0	0.019	0.007	26.439	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	319	ILE	0	-0.036	-0.017	22.362	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	320	LEU	0	-0.032	-0.023	20.610	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	321	GLN	0	-0.055	-0.030	24.598	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	322	PHE	0	0.021	0.013	27.812	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	323	TRP	0	-0.048	-0.050	24.407	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	324	ARG	1	0.901	0.967	22.053	-0.226	-0.226	0.000	0.000	0.000	0.000
322	A	325	GLU	-1	-0.846	-0.881	27.666	0.112	0.112	0.000	0.000	0.000	0.000
323	A	326	ARG	1	0.781	0.885	29.400	-0.130	-0.130	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ILE)