FMO DATABASE

FMODB ID: 172ZZ

Calculation Name: 5AR1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AR1

Chain ID: A

ChEMBL ID:

UniProt ID: P32458

Base Structure: X-ray

Registration Date: 2023-06-21

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2773522.636315
FMO2-HF: Nuclear repulsion	2684240.087965
FMO2-HF: Total energy	-89282.548351
FMO2-MP2: Total energy	-89544.203504

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.
-11.912	-7.59	8.842	-4.259	-8.907	-0.012

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 : -0.035 / 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	23	PHE	0	0.019	-0.003	3.451	-1.210	0.754	0.037	-0.913	-1.089	0.001
4	A	24	THR	0	0.031	0.019	5.636	0.074	0.074	0.000	0.000	0.000	0.000
5	A	25	VAL	0	-0.013	0.005	9.384	0.006	0.006	0.000	0.000	0.000	0.000
6	A	26	MET	0	0.008	0.006	11.809	0.043	0.043	0.000	0.000	0.000	0.000
7	A	27	ILE	0	0.001	0.010	15.561	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	28	VAL	0	0.013	0.006	18.603	0.027	0.027	0.000	0.000	0.000	0.000
9	A	29	GLY	0	0.077	0.035	21.751	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	30	GLN	0	-0.047	0.093	25.186	0.007	0.007	0.000	0.000	0.000	0.000
11	A	31	SER	0	0.008	-0.003	28.185	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	32	GLY	0	-0.027	-0.019	30.323	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	33	SER	0	-0.084	-0.026	29.441	0.004	0.004	0.000	0.000	0.000	0.000
14	A	34	GLY	0	0.053	0.002	28.690	0.004	0.004	0.000	0.000	0.000	0.000
15	A	35	ARG	1	0.872	0.939	24.175	0.034	0.034	0.000	0.000	0.000	0.000
16	A	36	SER	0	-0.019	-0.019	23.684	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	37	THR	0	-0.024	-0.024	24.830	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	38	PHE	0	0.040	0.031	18.711	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	39	ILE	0	0.054	0.029	17.907	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	40	ASN	0	-0.019	-0.016	19.090	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	41	THR	0	-0.096	-0.015	21.479	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	42	LEU	0	-0.020	-0.007	15.010	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	68	LEU	0	-0.046	-0.033	19.219	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	69	ARG	1	0.820	0.911	19.189	0.002	0.002	0.000	0.000	0.000	0.000
25	A	70	GLU	-1	-0.901	-0.945	13.664	0.098	0.098	0.000	0.000	0.000	0.000
26	A	71	GLU	-1	-0.893	-0.958	15.090	-0.039	-0.039	0.000	0.000	0.000	0.000
27	A	72	THR	0	0.013	0.018	9.672	-0.055	-0.055	0.000	0.000	0.000	0.000
28	A	73	VAL	0	-0.109	-0.042	10.331	0.041	0.041	0.000	0.000	0.000	0.000
29	A	74	GLU	-1	-0.747	-0.902	8.788	-0.297	-0.297	0.000	0.000	0.000	0.000
30	A	75	LEU	0	-0.098	-0.054	10.441	0.091	0.091	0.000	0.000	0.000	0.000
31	A	76	GLU	-1	-0.881	-0.909	6.138	-0.564	-0.564	0.000	0.000	0.000	0.000
32	A	77	ASP	-1	-0.806	-0.894	6.894	-1.457	-1.457	0.000	0.000	0.000	0.000
33	A	78	ASP	-1	-0.842	-0.915	4.938	-1.617	-1.617	0.000	0.000	0.000	0.000
34	A	79	GLU	-1	-0.999	-0.996	7.055	-0.486	-0.486	0.000	0.000	0.000	0.000
35	A	80	GLY	0	-0.068	-0.044	9.171	0.163	0.163	0.000	0.000	0.000	0.000
36	A	81	VAL	0	-0.049	-0.026	3.516	-0.090	0.212	0.014	-0.050	-0.267	0.000
37	A	82	LYS	1	0.784	0.900	4.714	0.880	0.982	-0.001	-0.013	-0.088	0.000
38	A	83	ILE	0	-0.065	-0.057	2.367	-6.850	-4.042	2.786	-1.799	-3.795	-0.019
39	A	84	GLN	0	-0.023	-0.009	3.528	1.459	1.843	0.001	-0.049	-0.335	0.000
40	A	85	LEU	0	-0.048	-0.027	5.639	-0.151	-0.151	0.000	0.000	0.000	0.000
41	A	86	ASN	0	0.034	0.008	8.209	0.343	0.343	0.000	0.000	0.000	0.000
42	A	87	ILE	0	0.007	-0.003	10.552	0.046	0.046	0.000	0.000	0.000	0.000
43	A	88	ILE	0	-0.021	-0.010	13.241	0.065	0.065	0.000	0.000	0.000	0.000
44	A	89	ASP	-1	-0.810	-0.901	16.202	-0.089	-0.089	0.000	0.000	0.000	0.000
45	A	90	THR	0	0.007	-0.012	19.716	0.030	0.030	0.000	0.000	0.000	0.000
46	A	91	PRO	0	-0.022	-0.012	22.628	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	92	GLY	0	0.031	0.026	26.474	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	93	PHE	0	-0.008	0.003	25.651	0.005	0.005	0.000	0.000	0.000	0.000
49	A	94	GLY	0	0.039	-0.034	30.690	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	95	ASP	-1	-0.875	-0.984	32.871	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	96	SER	0	-0.034	-0.051	33.024	0.000	0.000	0.000	0.000	0.000	0.000
52	A	97	LEU	0	-0.009	-0.001	33.950	0.002	0.002	0.000	0.000	0.000	0.000
53	A	98	ASP	-1	-0.925	-0.966	35.838	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	99	ASN	0	-0.039	-0.008	32.497	0.009	0.009	0.000	0.000	0.000	0.000
55	A	100	SER	0	0.065	0.029	32.561	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	101	PRO	0	0.038	0.016	31.382	0.002	0.002	0.000	0.000	0.000	0.000
57	A	102	SER	0	-0.089	-0.052	28.673	0.000	0.000	0.000	0.000	0.000	0.000
58	A	103	PHE	0	-0.004	-0.006	26.294	0.000	0.000	0.000	0.000	0.000	0.000
59	A	104	GLU	-1	-0.894	-0.944	25.938	0.040	0.040	0.000	0.000	0.000	0.000
60	A	105	ILE	0	0.054	0.018	25.261	0.008	0.008	0.000	0.000	0.000	0.000
61	A	106	ILE	0	-0.027	0.008	20.994	0.012	0.012	0.000	0.000	0.000	0.000
62	A	107	SER	0	-0.007	-0.025	21.385	0.012	0.012	0.000	0.000	0.000	0.000
63	A	108	ASP	-1	-0.928	-0.949	22.633	0.096	0.096	0.000	0.000	0.000	0.000
64	A	109	TYR	0	-0.044	-0.020	14.995	0.020	0.020	0.000	0.000	0.000	0.000
65	A	110	ILE	0	0.000	-0.016	17.523	0.025	0.025	0.000	0.000	0.000	0.000
66	A	111	ARG	1	0.984	0.988	17.954	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	112	HIS	0	0.028	0.015	19.614	0.004	0.004	0.000	0.000	0.000	0.000
68	A	113	GLN	0	-0.025	-0.011	14.646	0.067	0.067	0.000	0.000	0.000	0.000
69	A	114	TYR	0	-0.068	-0.049	14.847	0.061	0.061	0.000	0.000	0.000	0.000
70	A	115	ASP	-1	-0.857	-0.911	17.060	0.175	0.175	0.000	0.000	0.000	0.000
71	A	116	GLU	-1	-0.982	-0.994	15.765	0.383	0.383	0.000	0.000	0.000	0.000
72	A	117	ILE	0	-0.035	-0.005	12.856	0.034	0.034	0.000	0.000	0.000	0.000
73	A	118	LEU	0	0.013	0.009	16.040	0.004	0.004	0.000	0.000	0.000	0.000
74	A	119	LEU	0	-0.040	-0.006	19.178	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	120	GLU	-1	-1.001	-1.031	14.836	0.590	0.590	0.000	0.000	0.000	0.000
76	A	121	GLU	-1	-0.961	-0.963	15.561	0.434	0.434	0.000	0.000	0.000	0.000
77	A	122	SER	0	-0.073	-0.039	19.366	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	123	ARG	1	0.825	0.938	18.717	-0.387	-0.387	0.000	0.000	0.000	0.000
79	A	133	GLY	0	0.045	0.020	10.753	0.035	0.035	0.000	0.000	0.000	0.000
80	A	134	ARG	1	0.931	0.969	10.048	-0.561	-0.561	0.000	0.000	0.000	0.000
81	A	135	VAL	0	-0.030	-0.023	10.399	0.003	0.003	0.000	0.000	0.000	0.000
82	A	136	HIS	0	0.005	0.012	7.093	0.028	0.028	0.000	0.000	0.000	0.000
83	A	137	CYS	0	-0.006	-0.005	10.831	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	138	CYS	0	-0.007	0.012	13.026	0.007	0.007	0.000	0.000	0.000	0.000
85	A	139	LEU	0	0.049	0.012	14.916	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	140	TYR	0	-0.039	-0.038	18.176	0.016	0.016	0.000	0.000	0.000	0.000
87	A	141	LEU	0	-0.013	-0.019	21.846	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	142	ILE	0	0.007	0.007	24.088	0.014	0.014	0.000	0.000	0.000	0.000
89	A	143	ASN	0	-0.065	-0.036	27.361	0.001	0.001	0.000	0.000	0.000	0.000
90	A	144	PRO	0	0.078	0.048	30.269	0.004	0.004	0.000	0.000	0.000	0.000
91	A	145	THR	0	-0.052	-0.022	32.415	0.005	0.005	0.000	0.000	0.000	0.000
92	A	146	GLY	0	-0.050	-0.054	35.854	0.002	0.002	0.000	0.000	0.000	0.000
93	A	147	HIS	0	-0.041	-0.020	35.589	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	148	GLY	0	0.027	0.026	33.787	0.003	0.003	0.000	0.000	0.000	0.000
95	A	149	LEU	0	-0.017	-0.004	28.394	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	150	LYS	1	0.869	0.948	32.453	0.050	0.050	0.000	0.000	0.000	0.000
97	A	151	GLU	-1	-0.899	-0.961	32.797	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	152	ILE	0	-0.039	-0.012	30.461	0.003	0.003	0.000	0.000	0.000	0.000
99	A	153	ASP	-1	-0.799	-0.892	28.693	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	154	VAL	0	-0.017	-0.009	28.185	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	155	GLU	-1	-0.911	-0.992	29.366	0.002	0.002	0.000	0.000	0.000	0.000
102	A	156	PHE	0	0.018	0.025	22.417	0.006	0.006	0.000	0.000	0.000	0.000
103	A	157	ILE	0	-0.003	-0.017	23.881	0.005	0.005	0.000	0.000	0.000	0.000
104	A	158	ARG	1	0.846	0.931	24.887	0.015	0.015	0.000	0.000	0.000	0.000
105	A	159	GLN	0	-0.040	-0.013	26.566	0.004	0.004	0.000	0.000	0.000	0.000
106	A	160	LEU	0	-0.005	-0.015	21.830	0.009	0.009	0.000	0.000	0.000	0.000
107	A	161	GLY	0	0.055	0.040	21.075	0.003	0.003	0.000	0.000	0.000	0.000
108	A	162	SER	0	-0.053	-0.021	21.261	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	163	LEU	0	0.000	-0.003	19.582	0.011	0.011	0.000	0.000	0.000	0.000
110	A	164	VAL	0	-0.017	0.000	15.204	0.017	0.017	0.000	0.000	0.000	0.000
111	A	165	ASN	0	0.060	0.022	12.679	0.009	0.009	0.000	0.000	0.000	0.000
112	A	166	ILE	0	-0.017	0.000	16.097	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	167	ILE	0	0.043	0.020	15.837	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	168	PRO	0	-0.021	-0.003	18.852	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	169	VAL	0	0.029	0.008	19.772	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	170	ILE	0	-0.019	-0.001	22.773	0.019	0.019	0.000	0.000	0.000	0.000
117	A	171	SER	0	0.006	-0.007	25.931	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	172	LYS	1	0.951	0.946	27.063	0.078	0.078	0.000	0.000	0.000	0.000
119	A	173	SER	0	0.037	0.032	27.158	0.003	0.003	0.000	0.000	0.000	0.000
120	A	174	ASP	-1	-0.887	-0.942	29.089	-0.123	-0.123	0.000	0.000	0.000	0.000
121	A	175	SER	0	-0.132	-0.065	31.539	0.008	0.008	0.000	0.000	0.000	0.000
122	A	176	LEU	0	-0.002	0.008	32.733	0.007	0.007	0.000	0.000	0.000	0.000
123	A	177	THR	0	-0.026	-0.017	34.955	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	178	ARG	1	0.993	0.997	33.565	0.108	0.108	0.000	0.000	0.000	0.000
125	A	179	ASP	-1	-0.956	-0.975	34.987	-0.080	-0.080	0.000	0.000	0.000	0.000
126	A	180	GLU	-1	-0.868	-0.932	36.409	-0.070	-0.070	0.000	0.000	0.000	0.000
127	A	181	LEU	0	0.041	0.015	29.022	0.001	0.001	0.000	0.000	0.000	0.000
128	A	182	LYS	1	0.884	0.951	32.202	0.093	0.093	0.000	0.000	0.000	0.000
129	A	183	LEU	0	-0.053	-0.011	33.566	0.001	0.001	0.000	0.000	0.000	0.000
130	A	184	ASN	0	0.035	-0.002	31.886	0.003	0.003	0.000	0.000	0.000	0.000
131	A	185	LYS	1	0.854	0.943	26.128	0.155	0.155	0.000	0.000	0.000	0.000
132	A	186	LYS	1	0.938	0.963	30.582	0.070	0.070	0.000	0.000	0.000	0.000
133	A	187	LEU	0	-0.023	-0.011	33.075	0.002	0.002	0.000	0.000	0.000	0.000
134	A	188	ILE	0	0.059	0.039	27.639	0.002	0.002	0.000	0.000	0.000	0.000
135	A	189	MET	0	-0.001	0.000	25.782	0.001	0.001	0.000	0.000	0.000	0.000
136	A	190	GLU	-1	-0.970	-0.976	29.851	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	191	ASP	-1	-0.827	-0.938	32.059	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	192	ILE	0	-0.017	-0.018	26.103	0.005	0.005	0.000	0.000	0.000	0.000
139	A	193	ASP	-1	-0.907	-0.942	29.488	-0.060	-0.060	0.000	0.000	0.000	0.000
140	A	194	ARG	1	0.879	0.957	31.550	0.034	0.034	0.000	0.000	0.000	0.000
141	A	195	TRP	0	-0.056	-0.035	31.828	0.009	0.009	0.000	0.000	0.000	0.000
142	A	196	ASN	0	-0.043	-0.018	30.102	0.001	0.001	0.000	0.000	0.000	0.000
143	A	197	LEU	0	-0.031	-0.011	26.668	0.006	0.006	0.000	0.000	0.000	0.000
144	A	198	PRO	0	-0.016	0.001	23.260	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	199	ILE	0	-0.014	0.003	21.395	0.001	0.001	0.000	0.000	0.000	0.000
146	A	200	TYR	0	0.019	0.008	13.665	0.016	0.016	0.000	0.000	0.000	0.000
147	A	201	ASN	0	0.021	-0.015	18.598	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	202	PHE	0	-0.002	0.005	15.134	0.005	0.005	0.000	0.000	0.000	0.000
149	A	203	PRO	0	-0.048	-0.019	16.501	0.002	0.002	0.000	0.000	0.000	0.000
150	A	204	PHE	0	0.024	0.014	16.784	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	205	ASP	-1	-0.883	-0.943	15.455	-0.081	-0.081	0.000	0.000	0.000	0.000
152	A	206	GLU	-1	-1.021	-1.021	18.487	-0.094	-0.094	0.000	0.000	0.000	0.000
153	A	207	ASP	-1	-0.957	-0.977	21.424	-0.066	-0.066	0.000	0.000	0.000	0.000
154	A	208	GLU	-1	-0.974	-0.966	15.126	-0.148	-0.148	0.000	0.000	0.000	0.000
155	A	209	ILE	0	-0.002	-0.011	13.932	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	210	SER	0	-0.037	-0.023	17.711	0.012	0.012	0.000	0.000	0.000	0.000
157	A	211	ASP	-1	-0.926	-0.986	21.293	-0.140	-0.140	0.000	0.000	0.000	0.000
158	A	212	GLU	-1	-1.008	-0.967	22.200	-0.239	-0.239	0.000	0.000	0.000	0.000
159	A	213	ASP	-1	-0.870	-0.957	17.404	-0.314	-0.314	0.000	0.000	0.000	0.000
160	A	214	TYR	0	-0.022	-0.002	19.901	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	215	GLU	-1	-0.923	-0.978	22.192	-0.151	-0.151	0.000	0.000	0.000	0.000
162	A	216	THR	0	-0.030	-0.011	19.184	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	217	ASN	0	-0.009	-0.004	18.336	-0.028	-0.028	0.000	0.000	0.000	0.000
164	A	218	MET	0	-0.076	-0.038	20.524	0.015	0.015	0.000	0.000	0.000	0.000
165	A	219	TYR	0	-0.050	-0.058	22.993	0.002	0.002	0.000	0.000	0.000	0.000
166	A	220	LEU	0	0.027	-0.002	16.396	0.004	0.004	0.000	0.000	0.000	0.000
167	A	221	ARG	1	0.879	0.922	21.069	0.146	0.146	0.000	0.000	0.000	0.000
168	A	222	THR	0	-0.037	-0.002	22.640	0.017	0.017	0.000	0.000	0.000	0.000
169	A	223	LEU	0	-0.076	-0.027	21.405	0.009	0.009	0.000	0.000	0.000	0.000
170	A	224	LEU	0	-0.020	0.027	20.237	0.001	0.001	0.000	0.000	0.000	0.000
171	A	225	PRO	0	-0.012	-0.021	23.636	0.012	0.012	0.000	0.000	0.000	0.000
172	A	226	PHE	0	0.020	0.012	17.230	0.001	0.001	0.000	0.000	0.000	0.000
173	A	227	ALA	0	0.002	0.008	22.499	0.009	0.009	0.000	0.000	0.000	0.000
174	A	228	ILE	0	-0.070	-0.036	17.606	0.000	0.000	0.000	0.000	0.000	0.000
175	A	229	ILE	0	-0.018	-0.011	22.258	0.015	0.015	0.000	0.000	0.000	0.000
176	A	230	GLY	0	0.036	0.028	24.111	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	231	SER	0	-0.031	-0.010	20.975	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	232	ASN	0	-0.033	-0.034	16.325	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	233	GLU	-1	-0.858	-0.949	19.705	-0.214	-0.214	0.000	0.000	0.000	0.000
180	A	234	VAL	0	0.025	0.021	19.764	0.017	0.017	0.000	0.000	0.000	0.000
181	A	235	TYR	0	-0.060	-0.051	22.579	0.010	0.010	0.000	0.000	0.000	0.000
182	A	236	GLU	-1	-0.823	-0.872	26.349	-0.153	-0.153	0.000	0.000	0.000	0.000
183	A	237	MET	0	-0.113	-0.102	28.344	0.012	0.012	0.000	0.000	0.000	0.000
184	A	238	GLY	0	0.041	0.039	32.046	0.003	0.003	0.000	0.000	0.000	0.000
185	A	261	ILE	0	-0.017	-0.013	28.904	0.004	0.004	0.000	0.000	0.000	0.000
186	A	262	SER	0	-0.010	-0.011	27.486	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	263	ASP	-1	-0.876	-0.908	29.440	-0.132	-0.132	0.000	0.000	0.000	0.000
188	A	264	PHE	0	0.005	-0.009	25.389	0.007	0.007	0.000	0.000	0.000	0.000
189	A	265	VAL	0	-0.002	0.009	21.349	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	266	ILE	0	0.017	0.011	18.505	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	267	LEU	0	0.010	-0.007	14.926	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	268	ARG	1	0.973	0.994	15.379	0.336	0.336	0.000	0.000	0.000	0.000
193	A	269	ASN	0	0.015	-0.001	10.154	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	270	ALA	0	0.069	0.034	10.405	-0.102	-0.102	0.000	0.000	0.000	0.000
195	A	271	LEU	0	0.012	0.005	10.801	-0.047	-0.047	0.000	0.000	0.000	0.000
196	A	272	LEU	0	0.018	0.017	10.169	0.030	0.030	0.000	0.000	0.000	0.000
197	A	273	ILE	0	0.018	0.013	5.955	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	274	SER	0	-0.064	-0.029	7.061	0.006	0.006	0.000	0.000	0.000	0.000
199	A	275	HIS	0	0.116	0.038	9.261	0.084	0.084	0.000	0.000	0.000	0.000
200	A	276	LEU	0	-0.043	-0.016	5.865	0.113	0.113	0.000	0.000	0.000	0.000
201	A	277	HIS	0	0.013	-0.011	1.992	0.270	-0.590	3.657	-0.779	-2.018	-0.001
202	A	278	ASP	-1	-0.836	-0.898	6.535	-0.113	-0.113	0.000	0.000	0.000	0.000
203	A	279	LEU	0	-0.088	-0.037	9.440	0.105	0.105	0.000	0.000	0.000	0.000
204	A	280	LYS	1	0.868	0.934	2.014	-2.893	-3.271	2.348	-0.656	-1.315	0.007
205	A	281	ASN	0	-0.013	-0.010	7.239	0.225	0.225	0.000	0.000	0.000	0.000
206	A	282	TYR	0	0.068	0.049	9.568	0.042	0.042	0.000	0.000	0.000	0.000
207	A	283	THR	0	-0.086	-0.049	10.558	0.045	0.045	0.000	0.000	0.000	0.000
208	A	284	HIS	0	-0.025	-0.021	10.170	0.043	0.043	0.000	0.000	0.000	0.000
209	A	285	GLU	-1	-0.881	-0.948	12.152	0.031	0.031	0.000	0.000	0.000	0.000
210	A	286	ILE	0	-0.042	-0.016	14.380	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	287	LEU	0	-0.063	-0.034	15.729	0.001	0.001	0.000	0.000	0.000	0.000
212	A	288	TYR	0	0.043	0.027	14.804	0.006	0.006	0.000	0.000	0.000	0.000
213	A	289	GLU	-1	-0.837	-0.912	16.725	0.196	0.196	0.000	0.000	0.000	0.000
214	A	290	ARG	1	0.869	0.947	19.013	-0.042	-0.042	0.000	0.000	0.000	0.000
215	A	291	TYR	0	0.006	-0.018	19.552	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	292	ARG	1	0.908	0.953	19.688	-0.166	-0.166	0.000	0.000	0.000	0.000
217	A	293	THR	0	-0.130	-0.079	21.651	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	294	GLU	-1	-0.962	-0.965	24.505	0.062	0.062	0.000	0.000	0.000	0.000
219	A	295	ALA	0	-0.011	-0.007	25.110	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	296	LEU	0	-0.106	-0.037	24.154	-0.006	-0.006	0.000	0.000	0.000	0.000

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