FMO DATABASE

FMODB ID: ZY3GN

Calculation Name: 4BG5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BG5

Chain ID: A

ChEMBL ID:

UniProt ID: O50954

Base Structure: X-ray

Registration Date: 2023-06-20

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2391102.599721
FMO2-HF: Nuclear repulsion	2308958.043786
FMO2-HF: Total energy	-82144.555935
FMO2-MP2: Total energy	-82384.414863

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:21:ILE)

Summations of interaction energy for fragment #1(A:21: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.
-17.598	-9.729	6.721	-4.017	-10.571	0.002

Interaction energy analysis for fragmet #1(A:21:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.001

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	23	LYS	1	0.892	0.942	3.158	-9.062	-5.970	0.269	-1.377	-1.983	0.009
4	A	24	LEU	0	0.052	0.027	2.471	-3.103	-1.677	1.034	-0.602	-1.858	-0.001
5	A	25	PHE	0	0.006	0.004	2.751	-1.406	-0.256	0.226	-0.318	-1.058	-0.001
6	A	26	GLU	-1	-0.866	-0.918	6.368	0.952	0.952	0.000	0.000	0.000	0.000
7	A	27	ILE	0	0.022	-0.002	6.703	-0.149	-0.149	0.000	0.000	0.000	0.000
8	A	28	LEU	0	-0.003	0.013	8.544	-0.091	-0.091	0.000	0.000	0.000	0.000
9	A	29	ALA	0	-0.032	-0.023	10.299	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	30	ARG	1	0.800	0.881	10.779	-0.708	-0.708	0.000	0.000	0.000	0.000
11	A	31	GLU	-1	-0.786	-0.903	13.118	0.322	0.322	0.000	0.000	0.000	0.000
12	A	32	MET	0	0.035	0.019	14.109	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	33	THR	0	-0.059	-0.017	15.893	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	34	ILE	0	0.009	0.002	17.102	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	35	ILE	0	0.049	0.015	17.457	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	36	LYS	1	0.962	0.983	20.326	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	37	LYS	1	0.827	0.903	22.080	-0.119	-0.119	0.000	0.000	0.000	0.000
18	A	38	GLU	-1	-0.778	-0.859	23.028	0.100	0.100	0.000	0.000	0.000	0.000
19	A	39	LYS	1	0.789	0.893	21.123	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	40	LEU	0	-0.028	-0.004	25.825	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	41	GLN	0	-0.004	0.022	28.713	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	42	THR	0	0.003	0.008	30.739	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	43	GLU	-1	-0.794	-0.840	33.992	0.026	0.026	0.000	0.000	0.000	0.000
24	A	44	ILE	0	0.009	0.015	35.283	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	45	PRO	0	0.085	0.027	38.752	0.000	0.000	0.000	0.000	0.000	0.000
26	A	46	SER	0	-0.005	-0.012	41.213	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	47	GLN	0	0.017	-0.005	37.584	0.001	0.001	0.000	0.000	0.000	0.000
28	A	48	PHE	0	0.016	-0.002	34.494	0.001	0.001	0.000	0.000	0.000	0.000
29	A	49	GLY	0	0.038	0.030	38.452	0.003	0.003	0.000	0.000	0.000	0.000
30	A	50	LEU	0	0.031	0.017	35.426	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	51	LYS	1	0.898	0.961	39.483	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	52	ASN	0	-0.053	-0.051	41.242	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	53	SER	0	0.024	-0.002	41.019	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	54	MET	0	0.015	0.022	34.121	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	55	PHE	0	-0.034	-0.039	33.871	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	56	GLU	-1	-0.823	-0.886	38.709	0.010	0.010	0.000	0.000	0.000	0.000
37	A	57	LEU	0	-0.020	0.005	39.544	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	58	LEU	0	-0.044	-0.024	34.651	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	59	ASN	0	0.011	-0.002	38.168	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	60	VAL	0	-0.008	0.016	33.314	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	61	TYR	0	0.005	-0.013	34.856	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	62	LYS	1	0.875	0.942	31.523	0.033	0.033	0.000	0.000	0.000	0.000
43	A	71	LEU	0	0.005	-0.013	38.255	0.000	0.000	0.000	0.000	0.000	0.000
44	A	72	GLN	0	0.005	-0.013	38.644	0.003	0.003	0.000	0.000	0.000	0.000
45	A	73	GLU	-1	-0.891	-0.926	39.244	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	74	LYS	1	0.875	0.934	39.669	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	75	MET	0	-0.050	-0.014	33.306	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	76	ASN	0	-0.021	-0.023	37.029	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	77	SER	0	-0.003	0.011	39.219	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	78	SER	0	0.032	-0.006	38.709	0.002	0.002	0.000	0.000	0.000	0.000
51	A	79	LEU	0	0.035	0.052	36.218	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	80	ALA	0	0.047	0.011	33.083	0.002	0.002	0.000	0.000	0.000	0.000
53	A	81	GLU	-1	-0.815	-0.918	31.178	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	82	SER	0	-0.032	0.001	31.441	0.004	0.004	0.000	0.000	0.000	0.000
55	A	83	GLN	0	-0.004	-0.005	32.720	0.006	0.006	0.000	0.000	0.000	0.000
56	A	84	LYS	1	0.897	0.950	25.928	0.027	0.027	0.000	0.000	0.000	0.000
57	A	85	MET	0	0.017	-0.001	28.663	0.006	0.006	0.000	0.000	0.000	0.000
58	A	86	ARG	1	0.803	0.885	30.214	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	87	ARG	1	0.794	0.882	23.299	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	88	GLN	0	-0.048	-0.027	23.898	0.010	0.010	0.000	0.000	0.000	0.000
61	A	89	PHE	0	0.073	0.033	26.134	0.011	0.011	0.000	0.000	0.000	0.000
62	A	90	TYR	0	0.001	-0.021	28.413	0.010	0.010	0.000	0.000	0.000	0.000
63	A	91	SER	0	-0.020	-0.047	23.499	0.002	0.002	0.000	0.000	0.000	0.000
64	A	92	SER	0	-0.039	-0.005	23.824	0.018	0.018	0.000	0.000	0.000	0.000
65	A	93	LEU	0	0.008	-0.004	24.589	0.017	0.017	0.000	0.000	0.000	0.000
66	A	94	SER	0	-0.021	-0.020	23.365	0.007	0.007	0.000	0.000	0.000	0.000
67	A	95	TYR	0	-0.071	-0.049	25.076	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	96	ASN	0	0.032	0.028	28.368	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	97	THR	0	0.019	-0.010	30.064	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	98	THR	0	-0.040	-0.011	33.444	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	99	ASP	-1	-0.755	-0.866	30.238	0.101	0.101	0.000	0.000	0.000	0.000
72	A	100	ILE	0	-0.043	-0.014	30.278	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	101	PHE	0	-0.013	-0.018	34.079	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	102	ASN	0	-0.056	-0.040	36.312	0.000	0.000	0.000	0.000	0.000	0.000
75	A	103	LEU	0	0.057	0.034	32.751	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	104	ALA	0	-0.030	0.000	36.613	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	105	GLU	-1	-0.846	-0.902	38.982	0.048	0.048	0.000	0.000	0.000	0.000
78	A	106	ILE	0	0.062	0.033	37.844	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	107	VAL	0	0.002	-0.016	37.051	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	108	ASN	0	-0.041	-0.019	40.303	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	109	LYS	1	0.791	0.898	43.552	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	110	LEU	0	0.019	-0.005	39.832	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	111	TYR	0	-0.017	-0.015	43.287	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	112	LYS	1	0.886	0.969	44.900	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	113	ASP	-1	-0.855	-0.929	47.126	0.028	0.028	0.000	0.000	0.000	0.000
86	A	114	PRO	0	0.021	-0.006	46.354	0.001	0.001	0.000	0.000	0.000	0.000
87	A	115	LYS	1	0.884	0.955	45.796	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	116	ALA	0	0.051	0.042	43.422	0.001	0.001	0.000	0.000	0.000	0.000
89	A	117	HIS	0	-0.026	-0.024	42.238	0.000	0.000	0.000	0.000	0.000	0.000
90	A	118	ASP	-1	-0.819	-0.898	38.759	0.036	0.036	0.000	0.000	0.000	0.000
91	A	119	THR	0	0.032	-0.007	37.811	0.002	0.002	0.000	0.000	0.000	0.000
92	A	120	ILE	0	0.007	0.011	36.735	0.003	0.003	0.000	0.000	0.000	0.000
93	A	121	LYS	1	0.915	0.967	36.100	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	122	LYS	1	0.828	0.909	33.278	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	123	ILE	0	0.051	0.025	31.811	0.005	0.005	0.000	0.000	0.000	0.000
96	A	124	SER	0	-0.032	-0.018	31.614	0.002	0.002	0.000	0.000	0.000	0.000
97	A	125	GLY	0	0.024	0.002	29.121	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	126	GLY	0	0.081	0.038	26.431	0.004	0.004	0.000	0.000	0.000	0.000
99	A	127	ILE	0	-0.053	-0.028	25.571	0.004	0.004	0.000	0.000	0.000	0.000
100	A	128	ARG	1	0.837	0.916	25.361	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	129	ILE	0	0.059	0.030	21.510	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	130	GLN	0	0.017	0.015	20.585	0.010	0.010	0.000	0.000	0.000	0.000
103	A	131	GLN	0	-0.063	-0.039	20.741	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	132	GLY	0	0.090	0.037	20.045	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	133	PHE	0	0.032	0.012	14.202	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	134	GLU	-1	-0.781	-0.894	16.223	0.003	0.003	0.000	0.000	0.000	0.000
107	A	135	VAL	0	0.029	0.026	16.991	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	136	ALA	0	0.026	0.014	13.669	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	137	LEU	0	-0.034	-0.029	12.219	-0.049	-0.049	0.000	0.000	0.000	0.000
110	A	138	GLU	-1	-1.014	-0.985	12.769	-0.158	-0.158	0.000	0.000	0.000	0.000
111	A	139	ASP	-1	-0.853	-0.941	13.066	-0.273	-0.273	0.000	0.000	0.000	0.000
112	A	140	LEU	0	-0.095	-0.038	6.399	-0.096	-0.096	0.000	0.000	0.000	0.000
113	A	141	ALA	0	-0.017	-0.025	8.819	-0.181	-0.181	0.000	0.000	0.000	0.000
114	A	142	ILE	0	-0.018	0.001	9.997	-0.070	-0.070	0.000	0.000	0.000	0.000
115	A	143	ASN	0	0.011	0.004	9.431	-0.047	-0.047	0.000	0.000	0.000	0.000
116	A	144	MET	0	-0.037	-0.005	4.504	-0.819	-0.489	0.011	-0.058	-0.283	0.000
117	A	145	ASP	-1	-0.894	-0.966	4.649	-1.259	-1.182	-0.001	-0.003	-0.072	0.000
118	A	146	LYS	1	0.902	0.953	6.501	0.436	0.436	0.000	0.000	0.000	0.000
119	A	147	LEU	0	-0.037	-0.016	3.201	-0.492	0.011	0.045	-0.112	-0.436	-0.001
120	A	148	LYS	1	0.918	0.947	2.180	-2.382	-1.201	4.126	-2.114	-3.194	-0.002
121	A	149	ALA	0	0.008	0.028	3.147	1.023	0.291	0.001	0.959	-0.227	-0.001
122	A	150	ASN	0	-0.025	-0.017	5.752	-0.212	-0.212	0.000	0.000	0.000	0.000
123	A	151	ASP	-1	-0.930	-0.971	7.030	-0.526	-0.526	0.000	0.000	0.000	0.000
124	A	152	PHE	0	0.044	0.022	5.592	0.112	0.112	0.000	0.000	0.000	0.000
125	A	153	ASN	0	0.015	0.007	7.205	-0.182	-0.182	0.000	0.000	0.000	0.000
126	A	154	LYS	1	0.948	0.955	7.006	0.785	0.785	0.000	0.000	0.000	0.000
127	A	155	ASN	0	-0.056	-0.018	8.058	0.029	0.029	0.000	0.000	0.000	0.000
128	A	156	THR	0	0.025	0.017	9.376	0.095	0.095	0.000	0.000	0.000	0.000
129	A	157	LEU	0	-0.001	0.011	2.260	-1.014	-0.172	1.010	-0.392	-1.460	-0.001
130	A	158	GLU	-1	-0.937	-0.959	6.823	0.530	0.530	0.000	0.000	0.000	0.000
131	A	159	GLU	-1	-0.836	-0.926	7.687	0.086	0.086	0.000	0.000	0.000	0.000
132	A	160	ILE	0	0.018	-0.004	7.553	0.105	0.105	0.000	0.000	0.000	0.000
133	A	161	TYR	0	-0.037	-0.016	5.125	0.729	0.729	0.000	0.000	0.000	0.000
134	A	162	ASN	0	-0.009	-0.020	7.234	0.292	0.292	0.000	0.000	0.000	0.000
135	A	163	LEU	0	0.011	0.023	10.628	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	164	ILE	0	-0.002	-0.001	8.353	0.013	0.013	0.000	0.000	0.000	0.000
137	A	165	VAL	0	-0.005	0.000	9.025	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	166	ASP	-1	-0.744	-0.853	11.581	0.219	0.219	0.000	0.000	0.000	0.000
139	A	167	LEU	0	-0.019	0.000	13.939	-0.049	-0.049	0.000	0.000	0.000	0.000
140	A	168	THR	0	-0.101	-0.071	11.855	0.001	0.001	0.000	0.000	0.000	0.000
141	A	169	LEU	0	-0.047	-0.033	14.824	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	170	ILE	0	0.045	0.022	17.167	-0.033	-0.033	0.000	0.000	0.000	0.000
143	A	171	LYS	1	0.803	0.914	18.712	-0.173	-0.173	0.000	0.000	0.000	0.000
144	A	172	LYS	1	0.829	0.904	16.121	-0.367	-0.367	0.000	0.000	0.000	0.000
145	A	173	GLU	-1	-0.871	-0.933	21.026	0.192	0.192	0.000	0.000	0.000	0.000
146	A	174	TRP	0	0.019	0.023	23.233	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	175	LEU	0	-0.033	-0.002	24.043	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	176	SER	0	0.017	0.020	25.135	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	177	THR	0	-0.028	-0.025	26.856	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	178	ILE	0	0.008	-0.008	28.888	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	179	GLU	-1	-0.927	-0.955	28.167	0.138	0.138	0.000	0.000	0.000	0.000
152	A	180	THR	0	-0.056	-0.039	30.394	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	181	LEU	0	-0.005	0.000	32.957	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	182	ILE	0	-0.011	-0.018	33.358	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	183	LYS	1	0.900	0.971	35.754	-0.086	-0.086	0.000	0.000	0.000	0.000
156	A	184	SER	0	-0.067	-0.058	37.432	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	185	SER	0	0.004	-0.005	38.586	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	186	ASN	0	-0.036	-0.026	40.895	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	187	ALA	0	-0.043	-0.008	41.973	0.000	0.000	0.000	0.000	0.000	0.000
160	A	188	THR	0	0.021	0.001	43.708	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	189	LEU	0	0.049	0.017	47.358	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	190	GLU	-1	-0.774	-0.887	49.591	0.038	0.038	0.000	0.000	0.000	0.000
163	A	191	LEU	0	-0.019	-0.004	43.420	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	192	GLN	0	-0.018	0.002	45.299	0.001	0.001	0.000	0.000	0.000	0.000
165	A	193	TYR	0	-0.064	-0.022	46.831	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	194	ASN	0	-0.059	-0.049	49.960	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	195	THR	0	-0.001	-0.014	46.031	0.002	0.002	0.000	0.000	0.000	0.000
168	A	196	GLU	-1	-0.858	-0.912	46.536	0.038	0.038	0.000	0.000	0.000	0.000
169	A	197	LYS	1	0.895	0.936	47.135	-0.039	-0.039	0.000	0.000	0.000	0.000
170	A	198	LEU	0	-0.024	0.002	41.669	0.003	0.003	0.000	0.000	0.000	0.000
171	A	199	ASN	0	0.015	-0.008	42.173	0.004	0.004	0.000	0.000	0.000	0.000
172	A	200	ASP	-1	-0.866	-0.910	41.804	0.048	0.048	0.000	0.000	0.000	0.000
173	A	201	HIS	0	0.055	0.044	39.405	0.005	0.005	0.000	0.000	0.000	0.000
174	A	202	ILE	0	0.032	0.025	36.687	0.004	0.004	0.000	0.000	0.000	0.000
175	A	203	GLU	-1	-0.870	-0.928	37.437	0.047	0.047	0.000	0.000	0.000	0.000
176	A	204	GLN	0	-0.084	-0.050	38.106	0.005	0.005	0.000	0.000	0.000	0.000
177	A	205	THR	0	-0.070	-0.037	35.974	0.003	0.003	0.000	0.000	0.000	0.000
178	A	206	TYR	0	-0.013	-0.037	32.884	0.008	0.008	0.000	0.000	0.000	0.000
179	A	207	LYS	1	0.807	0.893	32.734	-0.042	-0.042	0.000	0.000	0.000	0.000
180	A	208	ASP	-1	-0.833	-0.916	33.027	0.065	0.065	0.000	0.000	0.000	0.000
181	A	209	THR	0	0.022	0.007	28.255	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	210	MET	0	-0.032	-0.008	28.318	0.006	0.006	0.000	0.000	0.000	0.000
183	A	211	ILE	0	-0.018	-0.007	28.997	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	212	SER	0	-0.020	-0.015	27.272	0.003	0.003	0.000	0.000	0.000	0.000
185	A	213	LEU	0	0.008	0.014	23.290	0.000	0.000	0.000	0.000	0.000	0.000
186	A	214	CYS	0	-0.034	-0.024	23.953	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	215	LEU	0	-0.007	-0.003	25.052	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	216	LYS	1	0.904	0.952	19.233	-0.226	-0.226	0.000	0.000	0.000	0.000
189	A	217	SER	0	0.030	0.016	20.125	0.005	0.005	0.000	0.000	0.000	0.000
190	A	218	GLU	-1	-0.988	-0.968	20.435	0.013	0.013	0.000	0.000	0.000	0.000
191	A	219	GLN	0	0.042	-0.007	21.217	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	220	THR	0	-0.006	0.007	15.636	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	221	LEU	0	0.008	0.019	16.964	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	222	LEU	0	0.006	0.017	17.492	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	223	HIS	0	0.000	0.006	15.783	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	224	LEU	0	-0.002	-0.019	11.060	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	225	ASP	-1	-0.858	-0.902	14.334	-0.204	-0.204	0.000	0.000	0.000	0.000
198	A	226	THR	0	-0.045	-0.039	16.440	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	227	LEU	0	-0.018	-0.009	12.233	-0.036	-0.036	0.000	0.000	0.000	0.000
200	A	228	PHE	0	-0.061	-0.023	9.029	-0.091	-0.091	0.000	0.000	0.000	0.000
201	A	229	LYS	1	0.726	0.858	13.099	0.138	0.138	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:ILE)