FMO DATABASE

FMODB ID: 89J9Y

Calculation Name: 3G9Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G9Q

Chain ID: A

ChEMBL ID:

UniProt ID: P37580

Base Structure: X-ray

Registration Date: 2023-09-20

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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3399085.057345
FMO2-HF: Nuclear repulsion	3298336.061238
FMO2-HF: Total energy	-100748.996107
FMO2-MP2: Total energy	-101048.499089

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:54:ILE)

Summations of interaction energy for fragment #1(A:54: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.
-5.525	0.907	5.002	-3.246	-8.184	-0.012

Interaction energy analysis for fragmet #1(A:54:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.005

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	56	LYS	1	0.834	0.929	2.994	-0.636	2.686	0.135	-1.538	-1.918	-0.002
4	A	57	HIS	0	-0.017	-0.014	5.295	0.308	0.373	-0.001	-0.003	-0.060	0.000
5	A	58	PRO	0	-0.040	0.001	5.162	0.173	0.173	0.000	0.000	0.000	0.000
6	A	59	LYS	1	0.964	0.969	7.343	-0.094	-0.094	0.000	0.000	0.000	0.000
7	A	60	ARG	1	0.840	0.921	9.873	-0.114	-0.114	0.000	0.000	0.000	0.000
8	A	61	VAL	0	0.056	0.043	7.305	0.040	0.040	0.000	0.000	0.000	0.000
9	A	62	VAL	0	0.023	0.022	9.360	0.016	0.016	0.000	0.000	0.000	0.000
10	A	63	VAL	0	-0.015	-0.016	10.001	-0.044	-0.044	0.000	0.000	0.000	0.000
11	A	64	MET	0	-0.007	-0.016	11.775	0.042	0.042	0.000	0.000	0.000	0.000
12	A	65	ALA	0	0.012	0.029	12.864	0.014	0.014	0.000	0.000	0.000	0.000
13	A	66	ASP	-1	-0.827	-0.949	14.684	-0.163	-0.163	0.000	0.000	0.000	0.000
14	A	67	GLY	0	-0.004	0.003	17.278	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	68	TYR	0	0.013	-0.029	11.962	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	69	TYR	0	-0.042	-0.029	13.502	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	70	GLY	0	0.040	0.013	14.944	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	71	TYR	0	-0.035	-0.024	12.448	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	72	PHE	0	0.014	0.006	6.852	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	73	LYS	1	0.832	0.916	12.199	0.151	0.151	0.000	0.000	0.000	0.000
21	A	74	THR	0	-0.038	-0.018	15.720	0.020	0.020	0.000	0.000	0.000	0.000
22	A	75	LEU	0	0.009	-0.014	10.000	0.025	0.025	0.000	0.000	0.000	0.000
23	A	76	GLY	0	-0.075	-0.035	13.585	0.003	0.003	0.000	0.000	0.000	0.000
24	A	77	ILE	0	-0.014	0.012	8.161	0.014	0.014	0.000	0.000	0.000	0.000
25	A	78	ASN	0	-0.035	-0.025	11.483	0.025	0.025	0.000	0.000	0.000	0.000
26	A	79	VAL	0	-0.035	-0.015	11.568	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	80	VAL	0	0.034	0.009	12.744	0.023	0.023	0.000	0.000	0.000	0.000
28	A	81	GLY	0	-0.024	-0.009	14.229	0.026	0.026	0.000	0.000	0.000	0.000
29	A	82	ALA	0	-0.014	-0.006	14.416	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	83	PRO	0	0.029	0.032	16.283	0.018	0.018	0.000	0.000	0.000	0.000
31	A	84	GLU	-1	-0.773	-0.925	19.119	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	85	ASN	0	-0.036	0.005	21.352	0.004	0.004	0.000	0.000	0.000	0.000
33	A	86	VAL	0	0.093	0.044	17.927	0.000	0.000	0.000	0.000	0.000	0.000
34	A	87	PHE	0	-0.020	-0.009	19.953	0.002	0.002	0.000	0.000	0.000	0.000
35	A	88	LYS	1	0.812	0.894	24.219	0.060	0.060	0.000	0.000	0.000	0.000
36	A	89	ASN	0	0.016	0.025	22.331	0.011	0.011	0.000	0.000	0.000	0.000
37	A	90	PRO	0	0.023	0.015	25.760	0.000	0.000	0.000	0.000	0.000	0.000
38	A	91	TYR	0	-0.030	-0.010	24.692	0.003	0.003	0.000	0.000	0.000	0.000
39	A	92	TYR	0	-0.031	-0.026	18.937	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	93	LYS	1	0.938	0.972	23.747	0.062	0.062	0.000	0.000	0.000	0.000
41	A	94	GLY	0	0.017	0.021	25.878	0.006	0.006	0.000	0.000	0.000	0.000
42	A	95	LYS	1	0.850	0.906	26.131	0.078	0.078	0.000	0.000	0.000	0.000
43	A	96	THR	0	-0.119	-0.054	20.210	0.003	0.003	0.000	0.000	0.000	0.000
44	A	97	ASN	0	0.062	0.016	21.413	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	98	GLY	0	-0.030	-0.016	21.765	0.004	0.004	0.000	0.000	0.000	0.000
46	A	99	VAL	0	-0.018	0.010	17.949	0.011	0.011	0.000	0.000	0.000	0.000
47	A	100	GLU	-1	-0.703	-0.819	17.209	-0.122	-0.122	0.000	0.000	0.000	0.000
48	A	101	ASN	0	0.001	0.012	18.299	0.007	0.007	0.000	0.000	0.000	0.000
49	A	102	ILE	0	0.028	0.018	18.968	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	103	GLY	0	0.008	0.000	19.595	0.008	0.008	0.000	0.000	0.000	0.000
51	A	104	ASP	-1	-0.807	-0.900	21.038	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	105	GLY	0	-0.010	-0.007	17.456	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	106	THR	0	-0.093	-0.065	17.729	0.001	0.001	0.000	0.000	0.000	0.000
54	A	107	SER	0	-0.039	-0.041	18.905	0.013	0.013	0.000	0.000	0.000	0.000
55	A	108	VAL	0	0.049	0.019	15.744	0.001	0.001	0.000	0.000	0.000	0.000
56	A	109	GLU	-1	-0.850	-0.928	17.335	0.085	0.085	0.000	0.000	0.000	0.000
57	A	110	LYS	1	0.927	0.965	19.555	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	111	VAL	0	-0.032	-0.010	12.953	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	112	ILE	0	-0.013	-0.004	15.166	0.031	0.031	0.000	0.000	0.000	0.000
60	A	113	ASP	-1	-0.926	-0.952	16.751	0.119	0.119	0.000	0.000	0.000	0.000
61	A	114	LEU	0	-0.066	-0.027	15.135	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	115	ASN	0	-0.054	-0.027	13.830	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	116	PRO	0	0.022	0.016	9.472	0.002	0.002	0.000	0.000	0.000	0.000
64	A	117	ASP	-1	-0.842	-0.930	7.335	0.181	0.181	0.000	0.000	0.000	0.000
65	A	118	LEU	0	-0.005	-0.022	2.398	-0.526	0.020	0.857	-0.236	-1.167	-0.003
66	A	119	ILE	0	0.003	0.015	5.709	-0.072	-0.072	0.000	0.000	0.000	0.000
67	A	120	ILE	0	-0.012	0.008	6.467	-0.164	-0.164	0.000	0.000	0.000	0.000
68	A	121	VAL	0	0.020	0.011	8.252	0.088	0.088	0.000	0.000	0.000	0.000
69	A	122	TRP	0	0.048	0.020	10.484	-0.058	-0.058	0.000	0.000	0.000	0.000
70	A	123	THR	0	-0.018	-0.021	11.181	0.008	0.008	0.000	0.000	0.000	0.000
71	A	124	THR	0	-0.052	-0.022	13.375	0.021	0.021	0.000	0.000	0.000	0.000
72	A	125	GLN	0	-0.004	-0.019	15.840	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	126	GLY	0	0.037	0.023	17.967	0.011	0.011	0.000	0.000	0.000	0.000
74	A	127	ALA	0	0.030	0.013	15.125	0.007	0.007	0.000	0.000	0.000	0.000
75	A	128	ASP	-1	-0.839	-0.899	15.938	0.070	0.070	0.000	0.000	0.000	0.000
76	A	129	ILE	0	0.044	0.009	9.858	0.022	0.022	0.000	0.000	0.000	0.000
77	A	130	LYS	1	0.852	0.910	11.203	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	131	LYS	1	0.869	0.917	13.073	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	132	LEU	0	0.024	0.005	10.410	0.049	0.049	0.000	0.000	0.000	0.000
80	A	133	GLU	-1	-0.840	-0.903	8.022	0.190	0.190	0.000	0.000	0.000	0.000
81	A	134	LYS	1	0.898	0.961	9.321	-0.286	-0.286	0.000	0.000	0.000	0.000
82	A	135	ILE	0	-0.036	-0.005	11.090	0.087	0.087	0.000	0.000	0.000	0.000
83	A	136	ALA	0	0.010	0.016	7.378	0.089	0.089	0.000	0.000	0.000	0.000
84	A	137	PRO	0	-0.006	-0.008	2.531	-0.946	-0.100	0.714	-0.570	-0.990	-0.003
85	A	138	THR	0	0.013	0.007	4.485	-0.819	-0.689	-0.001	-0.015	-0.114	0.000
86	A	139	VAL	0	-0.054	-0.029	2.424	-1.086	-0.818	2.425	-0.469	-2.224	-0.004
87	A	140	ALA	0	0.013	0.008	5.009	0.171	0.191	-0.001	-0.007	-0.011	0.000
88	A	141	VAL	0	0.002	-0.003	7.201	-0.078	-0.078	0.000	0.000	0.000	0.000
89	A	142	LYS	1	0.915	0.951	9.571	0.281	0.281	0.000	0.000	0.000	0.000
90	A	143	TYR	0	-0.012	-0.030	12.673	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	144	ASP	-1	-0.856	-0.914	15.365	-0.159	-0.159	0.000	0.000	0.000	0.000
92	A	145	LYS	1	0.828	0.952	10.619	0.401	0.401	0.000	0.000	0.000	0.000
93	A	146	LEU	0	-0.096	-0.056	10.606	0.014	0.014	0.000	0.000	0.000	0.000
94	A	147	ASP	-1	-0.753	-0.891	14.830	-0.197	-0.197	0.000	0.000	0.000	0.000
95	A	148	ASN	0	0.007	0.010	17.087	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	149	ILE	0	0.026	0.014	16.731	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	150	GLU	-1	-0.847	-0.919	14.888	-0.294	-0.294	0.000	0.000	0.000	0.000
98	A	151	GLN	0	-0.005	0.013	9.949	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	152	LEU	0	0.009	0.002	11.375	-0.061	-0.061	0.000	0.000	0.000	0.000
100	A	153	LYS	1	0.848	0.906	11.869	0.233	0.233	0.000	0.000	0.000	0.000
101	A	154	GLU	-1	-0.856	-0.928	7.335	-0.622	-0.622	0.000	0.000	0.000	0.000
102	A	155	PHE	0	0.037	-0.001	6.667	-0.149	-0.149	0.000	0.000	0.000	0.000
103	A	156	ALA	0	0.035	0.035	7.319	-0.127	-0.127	0.000	0.000	0.000	0.000
104	A	157	LYS	1	0.853	0.931	7.853	0.686	0.686	0.000	0.000	0.000	0.000
105	A	158	MET	0	-0.068	-0.022	2.582	-1.336	-0.399	0.866	-0.289	-1.513	0.001
106	A	159	THR	0	-0.024	-0.038	3.725	-0.881	-0.583	0.008	-0.119	-0.187	-0.001
107	A	160	GLY	0	-0.001	0.027	5.734	0.090	0.090	0.000	0.000	0.000	0.000
108	A	161	THR	0	0.018	-0.011	8.661	0.134	0.134	0.000	0.000	0.000	0.000
109	A	162	GLU	-1	-0.808	-0.919	10.946	-0.544	-0.544	0.000	0.000	0.000	0.000
110	A	163	ASP	-1	-0.825	-0.914	13.372	-0.244	-0.244	0.000	0.000	0.000	0.000
111	A	164	LYS	1	0.845	0.931	14.445	0.277	0.277	0.000	0.000	0.000	0.000
112	A	165	ALA	0	-0.025	-0.016	13.737	0.023	0.023	0.000	0.000	0.000	0.000
113	A	166	GLU	-1	-0.930	-0.956	15.830	-0.206	-0.206	0.000	0.000	0.000	0.000
114	A	167	LYS	1	0.957	0.988	18.627	0.167	0.167	0.000	0.000	0.000	0.000
115	A	168	TRP	0	-0.049	-0.046	18.701	0.015	0.015	0.000	0.000	0.000	0.000
116	A	169	LEU	0	0.052	0.024	17.541	0.015	0.015	0.000	0.000	0.000	0.000
117	A	170	ALA	0	0.049	0.046	21.235	0.015	0.015	0.000	0.000	0.000	0.000
118	A	171	LYS	1	0.730	0.853	22.920	0.162	0.162	0.000	0.000	0.000	0.000
119	A	172	TRP	0	-0.012	-0.008	22.984	0.012	0.012	0.000	0.000	0.000	0.000
120	A	173	ASP	-1	-0.815	-0.916	24.927	-0.139	-0.139	0.000	0.000	0.000	0.000
121	A	174	LYS	1	0.895	0.952	26.973	0.100	0.100	0.000	0.000	0.000	0.000
122	A	175	LYS	1	0.847	0.903	27.049	0.120	0.120	0.000	0.000	0.000	0.000
123	A	176	VAL	0	0.028	0.023	27.295	0.008	0.008	0.000	0.000	0.000	0.000
124	A	177	ALA	0	0.009	0.012	30.088	0.007	0.007	0.000	0.000	0.000	0.000
125	A	178	ALA	0	-0.020	-0.011	32.729	0.006	0.006	0.000	0.000	0.000	0.000
126	A	179	ALA	0	0.038	0.018	32.962	0.006	0.006	0.000	0.000	0.000	0.000
127	A	180	LYS	1	0.880	0.947	33.458	0.086	0.086	0.000	0.000	0.000	0.000
128	A	181	THR	0	-0.029	-0.019	35.521	0.004	0.004	0.000	0.000	0.000	0.000
129	A	182	LYS	1	0.847	0.927	37.923	0.066	0.066	0.000	0.000	0.000	0.000
130	A	183	ILE	0	0.009	0.008	36.803	0.004	0.004	0.000	0.000	0.000	0.000
131	A	184	LYS	1	0.809	0.884	38.855	0.064	0.064	0.000	0.000	0.000	0.000
132	A	185	LYS	1	0.925	0.975	41.238	0.054	0.054	0.000	0.000	0.000	0.000
133	A	186	ALA	0	-0.013	-0.005	42.648	0.003	0.003	0.000	0.000	0.000	0.000
134	A	187	VAL	0	-0.011	-0.002	40.994	0.002	0.002	0.000	0.000	0.000	0.000
135	A	188	GLY	0	0.047	0.033	44.126	0.001	0.001	0.000	0.000	0.000	0.000
136	A	189	ASP	-1	-0.905	-0.940	42.908	-0.057	-0.057	0.000	0.000	0.000	0.000
137	A	190	LYS	1	0.832	0.916	44.284	0.044	0.044	0.000	0.000	0.000	0.000
138	A	191	THR	0	-0.051	-0.034	41.834	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	192	ILE	0	-0.007	-0.014	36.429	0.001	0.001	0.000	0.000	0.000	0.000
140	A	193	SER	0	-0.010	0.008	38.586	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	194	ILE	0	0.017	0.009	32.674	0.000	0.000	0.000	0.000	0.000	0.000
142	A	195	MET	0	0.002	0.004	36.148	0.001	0.001	0.000	0.000	0.000	0.000
143	A	196	GLN	0	0.007	0.004	31.462	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	197	THR	0	-0.063	-0.010	36.384	0.001	0.001	0.000	0.000	0.000	0.000
145	A	198	ASN	0	0.019	-0.011	35.717	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	199	GLY	0	0.030	0.029	38.281	0.001	0.001	0.000	0.000	0.000	0.000
147	A	200	LYS	1	0.947	0.947	41.592	0.030	0.030	0.000	0.000	0.000	0.000
148	A	201	ASP	-1	-0.861	-0.892	38.780	-0.044	-0.044	0.000	0.000	0.000	0.000
149	A	202	ILE	0	0.000	-0.004	39.348	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	203	TYR	0	-0.019	0.002	34.399	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	204	VAL	0	-0.003	0.000	36.619	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	205	PHE	0	-0.012	-0.036	31.059	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	206	GLY	0	0.063	0.040	32.025	0.003	0.003	0.000	0.000	0.000	0.000
154	A	207	LYS	1	0.851	0.925	28.992	0.093	0.093	0.000	0.000	0.000	0.000
155	A	208	ASP	-1	-0.895	-0.963	26.222	-0.119	-0.119	0.000	0.000	0.000	0.000
156	A	209	PHE	0	0.054	0.021	26.249	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	210	GLY	0	0.033	0.029	25.677	0.003	0.003	0.000	0.000	0.000	0.000
158	A	211	ARG	1	0.911	0.952	26.321	0.096	0.096	0.000	0.000	0.000	0.000
159	A	212	GLY	0	0.066	0.023	27.881	0.005	0.005	0.000	0.000	0.000	0.000
160	A	213	GLY	0	0.012	0.015	29.104	0.002	0.002	0.000	0.000	0.000	0.000
161	A	214	SER	0	0.005	-0.006	25.497	0.003	0.003	0.000	0.000	0.000	0.000
162	A	215	ILE	0	0.011	0.006	25.432	0.001	0.001	0.000	0.000	0.000	0.000
163	A	216	ILE	0	0.039	0.010	29.002	0.003	0.003	0.000	0.000	0.000	0.000
164	A	217	TYR	0	-0.055	-0.057	31.798	0.003	0.003	0.000	0.000	0.000	0.000
165	A	218	LYS	1	0.875	0.946	25.955	0.125	0.125	0.000	0.000	0.000	0.000
166	A	219	ASP	-1	-0.871	-0.929	26.679	-0.127	-0.127	0.000	0.000	0.000	0.000
167	A	220	LEU	0	0.008	-0.008	30.035	0.004	0.004	0.000	0.000	0.000	0.000
168	A	221	GLY	0	-0.065	-0.024	33.258	0.005	0.005	0.000	0.000	0.000	0.000
169	A	222	LEU	0	0.028	0.027	35.189	0.005	0.005	0.000	0.000	0.000	0.000
170	A	223	GLN	0	0.030	0.004	36.980	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	224	ALA	0	0.042	0.025	37.716	0.000	0.000	0.000	0.000	0.000	0.000
172	A	225	THR	0	0.017	0.013	39.855	0.000	0.000	0.000	0.000	0.000	0.000
173	A	226	LYS	1	0.941	0.959	41.595	0.047	0.047	0.000	0.000	0.000	0.000
174	A	227	LEU	0	0.040	0.015	42.173	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	228	THR	0	0.054	0.013	37.445	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	229	LYS	1	0.783	0.872	36.918	0.065	0.065	0.000	0.000	0.000	0.000
177	A	230	GLU	-1	-0.876	-0.936	37.497	-0.050	-0.050	0.000	0.000	0.000	0.000
178	A	231	LYS	1	0.853	0.930	38.605	0.048	0.048	0.000	0.000	0.000	0.000
179	A	232	ALA	0	0.034	0.026	34.639	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	233	ILE	0	-0.058	-0.037	32.509	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	234	ASP	-1	-0.879	-0.904	33.375	-0.072	-0.072	0.000	0.000	0.000	0.000
182	A	235	GLN	0	-0.033	-0.037	34.845	0.004	0.004	0.000	0.000	0.000	0.000
183	A	236	GLY	0	0.018	0.031	33.760	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	237	PRO	0	-0.006	0.001	29.536	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	238	GLY	0	0.058	0.032	28.727	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	239	TYR	0	-0.055	-0.026	30.374	0.000	0.000	0.000	0.000	0.000	0.000
187	A	240	THR	0	-0.006	-0.016	33.141	0.002	0.002	0.000	0.000	0.000	0.000
188	A	241	SER	0	-0.032	-0.018	36.609	0.000	0.000	0.000	0.000	0.000	0.000
189	A	242	ILE	0	-0.040	-0.018	38.313	0.002	0.002	0.000	0.000	0.000	0.000
190	A	243	SER	0	-0.022	-0.048	41.957	0.000	0.000	0.000	0.000	0.000	0.000
191	A	244	LEU	0	0.020	0.001	45.170	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	245	GLU	-1	-0.840	-0.906	46.877	-0.033	-0.033	0.000	0.000	0.000	0.000
193	A	246	LYS	1	0.927	0.965	45.483	0.038	0.038	0.000	0.000	0.000	0.000
194	A	247	LEU	0	0.026	0.023	42.938	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	248	PRO	0	-0.023	-0.025	45.966	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	249	ASP	-1	-0.885	-0.928	46.673	-0.038	-0.038	0.000	0.000	0.000	0.000
197	A	250	PHE	0	-0.063	-0.044	40.092	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	251	ALA	0	-0.035	-0.012	43.347	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	252	GLY	0	0.077	0.045	43.125	0.001	0.001	0.000	0.000	0.000	0.000
200	A	253	ASP	-1	-0.870	-0.914	44.195	-0.044	-0.044	0.000	0.000	0.000	0.000
201	A	254	TYR	0	0.006	-0.009	41.526	0.002	0.002	0.000	0.000	0.000	0.000
202	A	255	ILE	0	-0.030	-0.017	40.302	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	256	PHE	0	0.010	0.026	35.893	0.001	0.001	0.000	0.000	0.000	0.000
204	A	257	ALA	0	0.019	0.013	37.031	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	258	GLY	0	0.008	-0.003	36.737	0.001	0.001	0.000	0.000	0.000	0.000
206	A	259	PRO	0	0.017	0.014	35.930	0.000	0.000	0.000	0.000	0.000	0.000
207	A	260	TRP	0	-0.001	-0.004	30.014	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	261	GLN	0	0.031	-0.007	29.567	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	262	SER	0	0.005	0.004	32.675	0.002	0.002	0.000	0.000	0.000	0.000
210	A	263	GLY	0	-0.031	-0.006	33.539	0.003	0.003	0.000	0.000	0.000	0.000
211	A	264	GLY	0	-0.009	-0.019	35.048	0.001	0.001	0.000	0.000	0.000	0.000
212	A	265	ASP	-1	-0.875	-0.919	37.985	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	266	ASP	-1	-0.841	-0.943	38.716	-0.042	-0.042	0.000	0.000	0.000	0.000
214	A	267	GLY	0	-0.011	0.003	40.773	0.000	0.000	0.000	0.000	0.000	0.000
215	A	268	GLY	0	0.007	0.019	43.631	0.001	0.001	0.000	0.000	0.000	0.000
216	A	269	VAL	0	0.032	0.018	42.972	0.001	0.001	0.000	0.000	0.000	0.000
217	A	270	PHE	0	-0.067	-0.044	40.006	0.000	0.000	0.000	0.000	0.000	0.000
218	A	271	GLU	-1	-0.837	-0.913	46.151	-0.029	-0.029	0.000	0.000	0.000	0.000
219	A	272	SER	0	-0.029	-0.008	48.405	0.001	0.001	0.000	0.000	0.000	0.000
220	A	273	SER	0	0.026	-0.010	50.736	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	274	ILE	0	0.011	0.001	47.993	0.000	0.000	0.000	0.000	0.000	0.000
222	A	275	TRP	0	0.035	0.032	42.762	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	276	LYS	1	0.851	0.912	48.729	0.028	0.028	0.000	0.000	0.000	0.000
224	A	277	ASN	0	-0.029	-0.008	50.957	0.000	0.000	0.000	0.000	0.000	0.000
225	A	278	LEU	0	0.024	0.041	46.161	0.000	0.000	0.000	0.000	0.000	0.000
226	A	279	ASN	0	0.049	0.017	48.222	0.001	0.001	0.000	0.000	0.000	0.000
227	A	280	ALA	0	0.034	0.036	45.411	0.000	0.000	0.000	0.000	0.000	0.000
228	A	281	VAL	0	0.010	0.007	46.437	0.000	0.000	0.000	0.000	0.000	0.000
229	A	282	LYS	1	0.812	0.904	48.324	0.033	0.033	0.000	0.000	0.000	0.000
230	A	283	ASN	0	-0.052	-0.035	49.591	0.001	0.001	0.000	0.000	0.000	0.000
231	A	284	GLY	0	0.027	0.019	48.155	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	285	HIS	1	0.806	0.918	44.843	0.042	0.042	0.000	0.000	0.000	0.000
233	A	286	VAL	0	0.023	0.013	42.529	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	287	TYR	0	-0.008	-0.011	38.675	0.002	0.002	0.000	0.000	0.000	0.000
235	A	288	LYS	1	0.965	0.972	38.658	0.046	0.046	0.000	0.000	0.000	0.000
236	A	289	MET	0	-0.006	0.011	32.364	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	290	ASP	-1	-0.840	-0.938	30.908	-0.066	-0.066	0.000	0.000	0.000	0.000
238	A	291	PRO	0	-0.055	-0.025	30.954	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	292	ILE	0	0.002	0.000	26.741	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	293	GLY	0	0.021	0.011	26.496	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	294	PHE	0	-0.050	-0.046	26.230	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	295	TYR	0	-0.026	0.012	22.632	0.002	0.002	0.000	0.000	0.000	0.000
243	A	296	PHE	0	-0.009	-0.007	20.354	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	297	THR	0	0.028	0.010	19.634	0.012	0.012	0.000	0.000	0.000	0.000
245	A	298	ASP	-1	-0.727	-0.807	17.206	-0.191	-0.191	0.000	0.000	0.000	0.000
246	A	299	PRO	0	0.026	-0.014	16.441	0.018	0.018	0.000	0.000	0.000	0.000
247	A	300	ILE	0	-0.008	0.001	19.218	0.016	0.016	0.000	0.000	0.000	0.000
248	A	301	SER	0	-0.003	-0.037	21.310	0.020	0.020	0.000	0.000	0.000	0.000
249	A	302	LEU	0	-0.039	0.008	20.721	0.013	0.013	0.000	0.000	0.000	0.000
250	A	303	GLU	-1	-0.788	-0.863	23.417	-0.129	-0.129	0.000	0.000	0.000	0.000
251	A	304	GLY	0	0.045	0.018	25.686	0.009	0.009	0.000	0.000	0.000	0.000
252	A	305	GLN	0	-0.058	-0.041	24.850	0.008	0.008	0.000	0.000	0.000	0.000
253	A	306	LEU	0	-0.015	-0.008	28.174	0.007	0.007	0.000	0.000	0.000	0.000
254	A	307	GLU	-1	-0.963	-0.963	29.990	-0.075	-0.075	0.000	0.000	0.000	0.000
255	A	308	PHE	0	0.028	0.007	31.721	0.005	0.005	0.000	0.000	0.000	0.000
256	A	309	ILE	0	-0.002	0.008	30.666	0.005	0.005	0.000	0.000	0.000	0.000
257	A	310	THR	0	-0.021	-0.042	33.379	0.005	0.005	0.000	0.000	0.000	0.000
258	A	311	GLU	-1	-0.906	-0.939	35.878	-0.053	-0.053	0.000	0.000	0.000	0.000
259	A	312	SER	0	-0.034	-0.026	37.041	0.005	0.005	0.000	0.000	0.000	0.000
260	A	313	LEU	0	-0.047	-0.028	37.199	0.003	0.003	0.000	0.000	0.000	0.000
261	A	314	THR	0	-0.073	-0.052	39.644	0.001	0.001	0.000	0.000	0.000	0.000
262	A	315	LYS	1	0.863	0.973	42.074	0.046	0.046	0.000	0.000	0.000	0.000
263	A	316	LEU	0	-0.020	-0.029	43.753	0.001	0.001	0.000	0.000	0.000	0.000
264	A	317	GLU	-1	-0.850	-0.914	47.558	-0.041	-0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:54:ILE)