FMO DATABASE

FMODB ID: G6L91

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2776477.818223
FMO2-HF: Nuclear repulsion	2687193.336897
FMO2-HF: Total energy	-89284.481326
FMO2-MP2: Total energy	-89546.070615

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.
-11.327	-4.041	4.027	-3.553	-7.759	-0.019

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 : -0.029 / q_NPA : -0.027

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	0.023	0.010	3.124	-2.560	-0.270	0.093	-1.117	-1.266	-0.001
4	A	24	THR	0	0.018	0.026	5.368	0.197	0.232	-0.001	-0.002	-0.031	0.000
5	A	25	VAL	0	-0.011	0.006	9.049	-0.009	-0.009	0.000	0.000	0.000	0.000
6	A	26	MET	0	0.014	0.011	11.750	0.060	0.060	0.000	0.000	0.000	0.000
7	A	27	ILE	0	0.006	0.012	15.425	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	28	VAL	0	0.027	0.005	18.597	0.028	0.028	0.000	0.000	0.000	0.000
9	A	29	GLY	0	0.066	0.034	21.687	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	30	GLN	0	-0.006	0.025	25.195	0.011	0.011	0.000	0.000	0.000	0.000
11	A	31	SER	0	0.045	0.009	28.244	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	32	GLY	0	-0.028	-0.013	30.344	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	33	SER	0	-0.095	-0.033	29.650	0.005	0.005	0.000	0.000	0.000	0.000
14	A	34	GLY	0	0.048	-0.001	28.868	0.006	0.006	0.000	0.000	0.000	0.000
15	A	35	ARG	1	0.881	0.946	24.208	0.043	0.043	0.000	0.000	0.000	0.000
16	A	36	SER	0	-0.025	-0.020	23.772	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	37	THR	0	-0.007	-0.020	24.941	0.001	0.001	0.000	0.000	0.000	0.000
18	A	38	PHE	0	0.030	0.027	19.157	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	39	ILE	0	0.064	0.033	17.942	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	40	ASN	0	-0.034	-0.020	19.361	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	41	THR	0	-0.090	-0.013	21.563	0.000	0.000	0.000	0.000	0.000	0.000
22	A	42	LEU	0	-0.013	-0.003	15.287	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	68	LEU	0	-0.055	-0.033	18.897	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	69	ARG	1	0.790	0.878	18.855	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	70	GLU	-1	-0.875	-0.929	13.748	0.106	0.106	0.000	0.000	0.000	0.000
26	A	71	GLU	-1	-0.869	-0.927	15.047	0.000	0.000	0.000	0.000	0.000	0.000
27	A	72	THR	0	0.000	0.003	9.599	-0.050	-0.050	0.000	0.000	0.000	0.000
28	A	73	VAL	0	-0.115	-0.046	10.372	0.037	0.037	0.000	0.000	0.000	0.000
29	A	74	GLU	-1	-0.741	-0.899	8.820	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	75	LEU	0	-0.102	-0.058	10.497	0.076	0.076	0.000	0.000	0.000	0.000
31	A	76	GLU	-1	-0.875	-0.910	6.184	-0.170	-0.170	0.000	0.000	0.000	0.000
32	A	77	ASP	-1	-0.804	-0.887	6.940	-0.995	-0.995	0.000	0.000	0.000	0.000
33	A	78	ASP	-1	-0.845	-0.925	5.165	-1.530	-1.530	0.000	0.000	0.000	0.000
34	A	79	GLU	-1	-0.997	-0.997	7.308	-0.434	-0.434	0.000	0.000	0.000	0.000
35	A	80	GLY	0	-0.064	-0.040	9.707	0.138	0.138	0.000	0.000	0.000	0.000
36	A	81	VAL	0	-0.045	-0.023	3.804	-0.064	0.214	0.005	-0.041	-0.241	0.000
37	A	82	LYS	1	0.764	0.894	4.741	0.483	0.585	-0.001	-0.013	-0.088	0.000
38	A	83	ILE	0	-0.045	-0.045	2.404	-6.301	-3.371	2.364	-1.702	-3.593	-0.018
39	A	84	GLN	0	-0.029	-0.013	3.565	1.209	1.588	0.000	-0.046	-0.334	0.000
40	A	85	LEU	0	-0.047	-0.024	5.678	-0.253	-0.253	0.000	0.000	0.000	0.000
41	A	86	ASN	0	0.020	-0.004	8.317	0.371	0.371	0.000	0.000	0.000	0.000
42	A	87	ILE	0	0.014	0.006	10.358	0.005	0.005	0.000	0.000	0.000	0.000
43	A	88	ILE	0	-0.017	-0.009	13.171	0.072	0.072	0.000	0.000	0.000	0.000
44	A	89	ASP	-1	-0.826	-0.912	15.969	-0.097	-0.097	0.000	0.000	0.000	0.000
45	A	90	THR	0	-0.004	-0.009	19.551	0.029	0.029	0.000	0.000	0.000	0.000
46	A	91	PRO	0	-0.018	-0.013	22.386	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	92	GLY	0	0.021	0.023	26.257	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	93	PHE	0	0.054	0.024	25.592	0.006	0.006	0.000	0.000	0.000	0.000
49	A	94	GLY	0	-0.092	-0.062	30.553	0.000	0.000	0.000	0.000	0.000	0.000
50	A	95	ASP	-1	-0.875	-0.946	32.062	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	96	SER	0	-0.020	-0.009	32.861	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	97	LEU	0	0.016	0.019	33.788	0.001	0.001	0.000	0.000	0.000	0.000
53	A	98	ASP	-1	-0.913	-0.961	35.647	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	99	ASN	0	-0.040	0.000	32.367	0.008	0.008	0.000	0.000	0.000	0.000
55	A	100	SER	0	0.036	0.006	32.295	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	101	PRO	0	0.019	0.006	31.025	0.000	0.000	0.000	0.000	0.000	0.000
57	A	102	SER	0	-0.087	-0.044	28.462	0.001	0.001	0.000	0.000	0.000	0.000
58	A	103	PHE	0	0.015	0.000	25.961	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	104	GLU	-1	-0.887	-0.941	25.595	0.011	0.011	0.000	0.000	0.000	0.000
60	A	105	ILE	0	0.043	0.017	25.085	0.006	0.006	0.000	0.000	0.000	0.000
61	A	106	ILE	0	-0.036	0.003	20.594	0.009	0.009	0.000	0.000	0.000	0.000
62	A	107	SER	0	-0.002	-0.016	21.109	0.004	0.004	0.000	0.000	0.000	0.000
63	A	108	ASP	-1	-0.894	-0.934	22.465	0.045	0.045	0.000	0.000	0.000	0.000
64	A	109	TYR	0	-0.022	-0.009	14.543	0.016	0.016	0.000	0.000	0.000	0.000
65	A	110	ILE	0	-0.003	-0.021	17.202	0.017	0.017	0.000	0.000	0.000	0.000
66	A	111	ARG	1	0.937	0.963	17.890	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	112	HIS	0	-0.033	-0.015	18.943	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	113	GLN	0	-0.069	-0.045	14.431	0.049	0.049	0.000	0.000	0.000	0.000
69	A	114	TYR	0	-0.075	-0.054	14.193	0.037	0.037	0.000	0.000	0.000	0.000
70	A	115	ASP	-1	-0.836	-0.899	17.200	0.106	0.106	0.000	0.000	0.000	0.000
71	A	116	GLU	-1	-0.893	-0.941	16.326	0.274	0.274	0.000	0.000	0.000	0.000
72	A	117	ILE	0	-0.049	-0.007	12.982	0.039	0.039	0.000	0.000	0.000	0.000
73	A	118	LEU	0	0.052	0.023	16.116	0.010	0.010	0.000	0.000	0.000	0.000
74	A	119	LEU	0	-0.058	-0.014	19.193	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	120	GLU	-1	-0.888	-0.951	14.819	0.456	0.456	0.000	0.000	0.000	0.000
76	A	121	GLU	-1	-0.923	-0.939	15.450	0.257	0.257	0.000	0.000	0.000	0.000
77	A	122	SER	0	-0.047	-0.018	19.148	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	123	ARG	1	0.743	0.878	18.185	-0.328	-0.328	0.000	0.000	0.000	0.000
79	A	133	GLY	0	0.033	0.012	10.813	0.018	0.018	0.000	0.000	0.000	0.000
80	A	134	ARG	1	0.901	0.943	10.380	-0.311	-0.311	0.000	0.000	0.000	0.000
81	A	135	VAL	0	-0.013	-0.017	10.238	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	136	HIS	0	0.028	0.020	6.712	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	137	CYS	0	-0.012	-0.004	10.610	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	138	CYS	0	0.028	0.025	13.035	0.021	0.021	0.000	0.000	0.000	0.000
85	A	139	LEU	0	0.025	0.008	14.904	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	140	TYR	0	-0.054	-0.055	18.340	0.020	0.020	0.000	0.000	0.000	0.000
87	A	141	LEU	0	-0.011	-0.015	21.965	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	142	ILE	0	-0.002	0.001	24.280	0.015	0.015	0.000	0.000	0.000	0.000
89	A	143	ASN	0	-0.058	-0.042	27.589	0.001	0.001	0.000	0.000	0.000	0.000
90	A	144	PRO	0	0.060	0.041	30.542	0.003	0.003	0.000	0.000	0.000	0.000
91	A	145	THR	0	-0.026	-0.007	32.756	0.005	0.005	0.000	0.000	0.000	0.000
92	A	146	GLY	0	-0.063	-0.057	36.158	0.002	0.002	0.000	0.000	0.000	0.000
93	A	147	HIS	0	-0.035	-0.019	35.844	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	148	GLY	0	0.005	0.018	34.095	0.003	0.003	0.000	0.000	0.000	0.000
95	A	149	LEU	0	-0.022	-0.011	28.638	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	150	LYS	1	0.811	0.888	32.584	0.063	0.063	0.000	0.000	0.000	0.000
97	A	151	GLU	-1	-0.882	-0.951	32.848	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	152	ILE	0	-0.041	-0.018	30.337	0.001	0.001	0.000	0.000	0.000	0.000
99	A	153	ASP	-1	-0.771	-0.863	28.705	-0.073	-0.073	0.000	0.000	0.000	0.000
100	A	154	VAL	0	-0.001	0.001	28.192	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	155	GLU	-1	-0.849	-0.956	29.313	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	156	PHE	0	-0.004	0.014	22.317	0.003	0.003	0.000	0.000	0.000	0.000
103	A	157	ILE	0	0.004	-0.016	23.882	0.000	0.000	0.000	0.000	0.000	0.000
104	A	158	ARG	1	0.816	0.926	24.801	0.043	0.043	0.000	0.000	0.000	0.000
105	A	159	GLN	0	-0.068	-0.030	26.386	0.006	0.006	0.000	0.000	0.000	0.000
106	A	160	LEU	0	0.004	-0.009	21.607	0.003	0.003	0.000	0.000	0.000	0.000
107	A	161	GLY	0	0.055	0.034	20.837	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	162	SER	0	-0.060	-0.025	21.137	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	163	LEU	0	0.023	0.010	19.451	0.005	0.005	0.000	0.000	0.000	0.000
110	A	164	VAL	0	0.003	0.000	14.897	0.002	0.002	0.000	0.000	0.000	0.000
111	A	165	ASN	0	0.052	0.020	12.659	0.029	0.029	0.000	0.000	0.000	0.000
112	A	166	ILE	0	-0.029	0.000	16.152	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	167	ILE	0	0.049	0.026	15.732	0.000	0.000	0.000	0.000	0.000	0.000
114	A	168	PRO	0	-0.032	-0.012	19.125	0.002	0.002	0.000	0.000	0.000	0.000
115	A	169	VAL	0	0.025	0.006	19.951	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	170	ILE	0	-0.004	0.009	23.147	0.018	0.018	0.000	0.000	0.000	0.000
117	A	171	SER	0	-0.003	-0.002	26.367	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	172	LYS	1	0.962	0.950	27.414	0.078	0.078	0.000	0.000	0.000	0.000
119	A	173	SER	0	0.045	0.033	27.556	0.004	0.004	0.000	0.000	0.000	0.000
120	A	174	ASP	-1	-0.910	-0.948	29.852	-0.111	-0.111	0.000	0.000	0.000	0.000
121	A	175	SER	0	-0.108	-0.054	32.099	0.008	0.008	0.000	0.000	0.000	0.000
122	A	176	LEU	0	-0.014	0.002	33.422	0.007	0.007	0.000	0.000	0.000	0.000
123	A	177	THR	0	-0.038	-0.049	35.541	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	178	ARG	1	0.924	0.930	33.583	0.112	0.112	0.000	0.000	0.000	0.000
125	A	179	ASP	-1	-0.916	-0.954	35.627	-0.086	-0.086	0.000	0.000	0.000	0.000
126	A	180	GLU	-1	-0.807	-0.869	36.868	-0.074	-0.074	0.000	0.000	0.000	0.000
127	A	181	LEU	0	0.030	0.023	30.138	0.000	0.000	0.000	0.000	0.000	0.000
128	A	182	LYS	1	0.845	0.919	32.751	0.091	0.091	0.000	0.000	0.000	0.000
129	A	183	LEU	0	-0.061	-0.018	34.119	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	184	ASN	0	0.034	-0.014	32.393	0.002	0.002	0.000	0.000	0.000	0.000
131	A	185	LYS	1	0.855	0.940	26.738	0.162	0.162	0.000	0.000	0.000	0.000
132	A	186	LYS	1	0.943	0.963	31.049	0.079	0.079	0.000	0.000	0.000	0.000
133	A	187	LEU	0	-0.006	0.002	33.507	0.002	0.002	0.000	0.000	0.000	0.000
134	A	188	ILE	0	0.039	0.023	27.965	0.002	0.002	0.000	0.000	0.000	0.000
135	A	189	MET	0	0.007	0.004	26.238	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	190	GLU	-1	-0.973	-0.978	30.232	-0.062	-0.062	0.000	0.000	0.000	0.000
137	A	191	ASP	-1	-0.814	-0.929	32.332	-0.062	-0.062	0.000	0.000	0.000	0.000
138	A	192	ILE	0	-0.020	-0.021	26.014	0.003	0.003	0.000	0.000	0.000	0.000
139	A	193	ASP	-1	-0.912	-0.936	29.713	-0.087	-0.087	0.000	0.000	0.000	0.000
140	A	194	ARG	1	0.859	0.940	31.794	0.053	0.053	0.000	0.000	0.000	0.000
141	A	195	TRP	0	-0.056	-0.031	31.882	0.010	0.010	0.000	0.000	0.000	0.000
142	A	196	ASN	0	-0.043	-0.025	30.217	0.000	0.000	0.000	0.000	0.000	0.000
143	A	197	LEU	0	-0.028	-0.006	26.846	0.004	0.004	0.000	0.000	0.000	0.000
144	A	198	PRO	0	-0.011	0.005	23.161	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	199	ILE	0	-0.005	-0.001	21.400	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	200	TYR	0	-0.004	-0.003	13.598	0.015	0.015	0.000	0.000	0.000	0.000
147	A	201	ASN	0	0.005	-0.020	18.833	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	202	PHE	0	0.033	0.020	15.734	0.012	0.012	0.000	0.000	0.000	0.000
149	A	203	PRO	0	-0.036	0.002	16.458	0.011	0.011	0.000	0.000	0.000	0.000
150	A	204	PHE	0	0.023	0.003	16.605	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	205	ASP	-1	-0.891	-0.943	15.269	-0.174	-0.174	0.000	0.000	0.000	0.000
152	A	206	GLU	-1	-1.017	-1.020	18.403	-0.130	-0.130	0.000	0.000	0.000	0.000
153	A	207	ASP	-1	-0.957	-0.970	21.238	-0.103	-0.103	0.000	0.000	0.000	0.000
154	A	208	GLU	-1	-0.973	-0.977	15.134	-0.193	-0.193	0.000	0.000	0.000	0.000
155	A	209	ILE	0	0.002	-0.007	13.887	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	210	SER	0	-0.029	-0.016	17.809	0.014	0.014	0.000	0.000	0.000	0.000
157	A	211	ASP	-1	-0.924	-0.994	21.433	-0.155	-0.155	0.000	0.000	0.000	0.000
158	A	212	GLU	-1	-1.005	-0.961	22.184	-0.246	-0.246	0.000	0.000	0.000	0.000
159	A	213	ASP	-1	-0.856	-0.951	17.414	-0.334	-0.334	0.000	0.000	0.000	0.000
160	A	214	TYR	0	-0.046	-0.021	19.914	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	215	GLU	-1	-0.908	-0.965	22.293	-0.157	-0.157	0.000	0.000	0.000	0.000
162	A	216	THR	0	-0.046	-0.019	18.806	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	217	ASN	0	-0.003	-0.009	18.788	-0.024	-0.024	0.000	0.000	0.000	0.000
164	A	218	MET	0	-0.064	-0.019	20.622	0.013	0.013	0.000	0.000	0.000	0.000
165	A	219	TYR	0	-0.065	-0.054	22.980	0.003	0.003	0.000	0.000	0.000	0.000
166	A	220	LEU	0	0.029	0.004	17.123	0.005	0.005	0.000	0.000	0.000	0.000
167	A	221	ARG	1	0.857	0.921	20.832	0.192	0.192	0.000	0.000	0.000	0.000
168	A	222	THR	0	-0.061	-0.029	23.056	0.017	0.017	0.000	0.000	0.000	0.000
169	A	223	LEU	0	-0.056	-0.020	22.137	0.011	0.011	0.000	0.000	0.000	0.000
170	A	224	LEU	0	-0.015	0.026	21.068	0.003	0.003	0.000	0.000	0.000	0.000
171	A	225	PRO	0	0.009	-0.021	24.093	0.013	0.013	0.000	0.000	0.000	0.000
172	A	226	PHE	0	0.007	0.009	17.516	0.005	0.005	0.000	0.000	0.000	0.000
173	A	227	ALA	0	0.002	0.007	23.053	0.008	0.008	0.000	0.000	0.000	0.000
174	A	228	ILE	0	-0.057	-0.033	18.363	0.000	0.000	0.000	0.000	0.000	0.000
175	A	229	ILE	0	-0.012	-0.010	22.850	0.014	0.014	0.000	0.000	0.000	0.000
176	A	230	GLY	0	0.026	0.024	24.491	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	231	SER	0	-0.027	-0.009	20.925	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	232	ASN	0	-0.035	-0.031	17.157	-0.050	-0.050	0.000	0.000	0.000	0.000
179	A	233	GLU	-1	-0.862	-0.952	19.991	-0.196	-0.196	0.000	0.000	0.000	0.000
180	A	234	VAL	0	0.017	0.017	20.454	0.013	0.013	0.000	0.000	0.000	0.000
181	A	235	TYR	0	-0.045	-0.035	23.263	0.011	0.011	0.000	0.000	0.000	0.000
182	A	236	GLU	-1	-0.834	-0.887	27.068	-0.158	-0.158	0.000	0.000	0.000	0.000
183	A	237	MET	0	-0.100	-0.070	29.113	0.010	0.010	0.000	0.000	0.000	0.000
184	A	238	GLY	0	0.006	0.023	32.782	0.001	0.001	0.000	0.000	0.000	0.000
185	A	261	ILE	0	0.039	0.021	28.748	0.004	0.004	0.000	0.000	0.000	0.000
186	A	262	SER	0	-0.058	-0.039	27.636	0.002	0.002	0.000	0.000	0.000	0.000
187	A	263	ASP	-1	-0.815	-0.869	29.855	-0.126	-0.126	0.000	0.000	0.000	0.000
188	A	264	PHE	0	0.003	-0.006	25.808	0.005	0.005	0.000	0.000	0.000	0.000
189	A	265	VAL	0	0.010	0.014	21.522	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	266	ILE	0	0.016	0.010	18.505	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	267	LEU	0	0.010	-0.005	15.742	0.000	0.000	0.000	0.000	0.000	0.000
192	A	268	ARG	1	0.970	0.989	15.438	0.320	0.320	0.000	0.000	0.000	0.000
193	A	269	ASN	0	0.020	0.004	10.150	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	270	ALA	0	0.055	0.026	10.120	-0.102	-0.102	0.000	0.000	0.000	0.000
195	A	271	LEU	0	0.008	0.005	10.340	-0.059	-0.059	0.000	0.000	0.000	0.000
196	A	272	LEU	0	0.016	0.017	10.878	0.010	0.010	0.000	0.000	0.000	0.000
197	A	273	ILE	0	0.024	0.011	5.473	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	274	SER	0	-0.054	-0.024	7.358	-0.046	-0.046	0.000	0.000	0.000	0.000
199	A	275	HIS	0	0.102	0.037	9.210	0.046	0.046	0.000	0.000	0.000	0.000
200	A	276	LEU	0	-0.042	-0.014	6.499	0.081	0.081	0.000	0.000	0.000	0.000
201	A	277	HIS	0	0.005	-0.012	2.160	-0.598	0.044	1.452	-0.501	-1.592	-0.001
202	A	278	ASP	-1	-0.825	-0.897	6.437	-0.313	-0.313	0.000	0.000	0.000	0.000
203	A	279	LEU	0	-0.079	-0.033	9.687	0.108	0.108	0.000	0.000	0.000	0.000
204	A	280	LYS	1	0.800	0.880	2.984	-0.289	0.341	0.115	-0.131	-0.614	0.001
205	A	281	ASN	0	-0.024	-0.010	7.537	0.177	0.177	0.000	0.000	0.000	0.000
206	A	282	TYR	0	0.057	0.039	9.509	0.077	0.077	0.000	0.000	0.000	0.000
207	A	283	THR	0	-0.066	-0.043	10.466	0.059	0.059	0.000	0.000	0.000	0.000
208	A	284	HIS	0	-0.006	0.002	10.251	0.068	0.068	0.000	0.000	0.000	0.000
209	A	285	GLU	-1	-0.874	-0.948	12.236	-0.117	-0.117	0.000	0.000	0.000	0.000
210	A	286	ILE	0	-0.034	-0.015	14.379	0.014	0.014	0.000	0.000	0.000	0.000
211	A	287	LEU	0	-0.073	-0.037	15.711	0.014	0.014	0.000	0.000	0.000	0.000
212	A	288	TYR	0	-0.035	-0.016	14.862	0.006	0.006	0.000	0.000	0.000	0.000
213	A	289	GLU	-1	-0.814	-0.896	16.854	0.085	0.085	0.000	0.000	0.000	0.000
214	A	290	ARG	1	0.862	0.946	19.043	0.050	0.050	0.000	0.000	0.000	0.000
215	A	291	TYR	0	-0.007	-0.028	19.670	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	292	ARG	1	0.883	0.932	19.659	-0.069	-0.069	0.000	0.000	0.000	0.000
217	A	293	THR	0	-0.135	-0.083	21.712	0.005	0.005	0.000	0.000	0.000	0.000
218	A	294	GLU	-1	-0.956	-0.966	24.622	0.010	0.010	0.000	0.000	0.000	0.000
219	A	295	ALA	0	-0.012	-0.006	25.174	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	296	LEU	0	-0.101	-0.037	23.849	0.000	0.000	0.000	0.000	0.000	0.000

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