FMO DATABASE

FMODB ID: 8583Y

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	OptAll
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	-2785048.313039
FMO2-HF: Nuclear repulsion	2695762.534979
FMO2-HF: Total energy	-89285.77806
FMO2-MP2: Total energy	-89547.25481

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.
-15.583	-7.27	7.083	-5.218	-10.178	-0.041

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 : -0.039 / q_NPA : -0.030

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	0.010	0.004	2.867	-3.111	-0.531	0.302	-1.331	-1.552	-0.005
4	A	24	THR	0	0.006	0.020	5.074	0.203	0.256	-0.001	-0.004	-0.048	0.000
5	A	25	VAL	0	-0.019	0.004	8.683	-0.040	-0.040	0.000	0.000	0.000	0.000
6	A	26	MET	0	0.011	0.006	11.339	0.078	0.078	0.000	0.000	0.000	0.000
7	A	27	ILE	0	-0.004	0.013	15.111	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	28	VAL	0	0.026	0.006	18.362	0.030	0.030	0.000	0.000	0.000	0.000
9	A	29	GLY	0	0.034	0.027	21.577	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	30	GLN	0	-0.023	0.002	25.065	0.014	0.014	0.000	0.000	0.000	0.000
11	A	31	SER	0	0.037	0.007	28.395	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	32	GLY	0	-0.017	-0.001	29.807	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	33	SER	0	-0.046	-0.031	29.191	0.005	0.005	0.000	0.000	0.000	0.000
14	A	34	GLY	0	0.029	0.016	29.204	0.002	0.002	0.000	0.000	0.000	0.000
15	A	35	ARG	1	0.904	0.942	23.609	0.059	0.059	0.000	0.000	0.000	0.000
16	A	36	SER	0	-0.023	-0.018	23.931	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	37	THR	0	-0.007	-0.013	24.665	0.000	0.000	0.000	0.000	0.000	0.000
18	A	38	PHE	0	0.034	0.031	18.679	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	39	ILE	0	0.063	0.030	17.918	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	40	ASN	0	-0.063	-0.031	19.118	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	41	THR	0	-0.063	-0.018	21.144	0.007	0.007	0.000	0.000	0.000	0.000
22	A	42	LEU	0	-0.007	0.008	14.488	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	68	LEU	0	-0.042	-0.028	19.032	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	69	ARG	1	0.714	0.857	18.174	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	70	GLU	-1	-0.817	-0.914	14.287	0.086	0.086	0.000	0.000	0.000	0.000
26	A	71	GLU	-1	-0.865	-0.929	14.881	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	72	THR	0	-0.003	0.003	10.083	-0.074	-0.074	0.000	0.000	0.000	0.000
28	A	73	VAL	0	-0.070	-0.025	10.472	0.031	0.031	0.000	0.000	0.000	0.000
29	A	74	GLU	-1	-0.820	-0.915	9.561	0.072	0.072	0.000	0.000	0.000	0.000
30	A	75	LEU	0	-0.106	-0.060	10.853	0.058	0.058	0.000	0.000	0.000	0.000
31	A	76	GLU	-1	-0.870	-0.925	6.008	0.062	0.062	0.000	0.000	0.000	0.000
32	A	77	ASP	-1	-0.851	-0.916	6.561	-0.949	-0.949	0.000	0.000	0.000	0.000
33	A	78	ASP	-1	-0.803	-0.891	5.257	-1.696	-1.696	0.000	0.000	0.000	0.000
34	A	79	GLU	-1	-0.957	-0.986	7.371	-0.449	-0.449	0.000	0.000	0.000	0.000
35	A	80	GLY	0	-0.074	-0.049	9.576	0.149	0.149	0.000	0.000	0.000	0.000
36	A	81	VAL	0	-0.051	-0.023	3.718	0.001	0.290	0.004	-0.042	-0.252	0.000
37	A	82	LYS	1	0.772	0.884	4.455	0.228	0.430	-0.001	-0.067	-0.133	0.000
38	A	83	ILE	0	-0.014	-0.016	2.243	-8.865	-5.960	4.750	-2.808	-4.848	-0.034
39	A	84	GLN	0	-0.024	-0.018	3.434	1.130	1.582	0.003	-0.031	-0.423	0.000
40	A	85	LEU	0	0.010	0.004	5.561	-0.221	-0.221	0.000	0.000	0.000	0.000
41	A	86	ASN	0	-0.002	-0.014	7.975	0.452	0.452	0.000	0.000	0.000	0.000
42	A	87	ILE	0	0.019	0.013	9.900	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	88	ILE	0	-0.014	0.001	12.903	0.087	0.087	0.000	0.000	0.000	0.000
44	A	89	ASP	-1	-0.808	-0.901	15.650	-0.120	-0.120	0.000	0.000	0.000	0.000
45	A	90	THR	0	-0.001	-0.014	19.217	0.029	0.029	0.000	0.000	0.000	0.000
46	A	91	PRO	0	-0.028	-0.032	22.127	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	92	GLY	0	0.041	0.032	25.996	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	93	PHE	0	-0.006	-0.005	25.746	0.006	0.006	0.000	0.000	0.000	0.000
49	A	94	GLY	0	-0.044	-0.024	30.256	0.002	0.002	0.000	0.000	0.000	0.000
50	A	95	ASP	-1	-0.911	-0.937	32.037	-0.052	-0.052	0.000	0.000	0.000	0.000
51	A	96	SER	0	0.067	-0.004	32.519	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	97	LEU	0	0.008	0.024	33.813	0.001	0.001	0.000	0.000	0.000	0.000
53	A	98	ASP	-1	-0.903	-0.955	35.408	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	99	ASN	0	-0.029	0.001	32.146	0.008	0.008	0.000	0.000	0.000	0.000
55	A	100	SER	0	0.030	0.012	31.814	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	101	PRO	0	0.027	0.003	30.581	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	102	SER	0	-0.075	-0.033	28.025	0.002	0.002	0.000	0.000	0.000	0.000
58	A	103	PHE	0	-0.012	-0.016	26.059	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	104	GLU	-1	-0.915	-0.954	25.481	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	105	ILE	0	0.023	0.000	25.040	0.004	0.004	0.000	0.000	0.000	0.000
61	A	106	ILE	0	-0.018	-0.001	20.312	0.007	0.007	0.000	0.000	0.000	0.000
62	A	107	SER	0	-0.006	-0.005	20.984	0.001	0.001	0.000	0.000	0.000	0.000
63	A	108	ASP	-1	-0.842	-0.916	22.114	0.024	0.024	0.000	0.000	0.000	0.000
64	A	109	TYR	0	-0.047	-0.012	14.471	0.025	0.025	0.000	0.000	0.000	0.000
65	A	110	ILE	0	-0.003	-0.015	16.967	0.014	0.014	0.000	0.000	0.000	0.000
66	A	111	ARG	1	0.893	0.945	18.048	0.006	0.006	0.000	0.000	0.000	0.000
67	A	112	HIS	0	-0.003	0.002	18.662	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	113	GLN	0	-0.056	-0.044	14.250	0.045	0.045	0.000	0.000	0.000	0.000
69	A	114	TYR	0	-0.069	-0.047	13.997	0.023	0.023	0.000	0.000	0.000	0.000
70	A	115	ASP	-1	-0.836	-0.903	17.370	0.089	0.089	0.000	0.000	0.000	0.000
71	A	116	GLU	-1	-0.883	-0.937	16.581	0.250	0.250	0.000	0.000	0.000	0.000
72	A	117	ILE	0	-0.013	0.005	13.144	0.036	0.036	0.000	0.000	0.000	0.000
73	A	118	LEU	0	0.055	0.041	16.192	0.011	0.011	0.000	0.000	0.000	0.000
74	A	119	LEU	0	-0.052	-0.014	19.266	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	120	GLU	-1	-0.901	-0.944	15.077	0.440	0.440	0.000	0.000	0.000	0.000
76	A	121	GLU	-1	-0.860	-0.924	14.892	0.212	0.212	0.000	0.000	0.000	0.000
77	A	122	SER	0	-0.037	-0.016	18.867	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	123	ARG	1	0.657	0.826	18.542	-0.306	-0.306	0.000	0.000	0.000	0.000
79	A	133	GLY	0	0.025	0.005	10.244	0.021	0.021	0.000	0.000	0.000	0.000
80	A	134	ARG	1	0.882	0.928	10.376	-0.227	-0.227	0.000	0.000	0.000	0.000
81	A	135	VAL	0	-0.011	-0.015	10.185	-0.048	-0.048	0.000	0.000	0.000	0.000
82	A	136	HIS	0	0.051	0.038	6.402	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	137	CYS	0	-0.028	-0.011	10.180	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	138	CYS	0	0.008	0.009	12.806	0.024	0.024	0.000	0.000	0.000	0.000
85	A	139	LEU	0	0.017	0.013	14.587	0.008	0.008	0.000	0.000	0.000	0.000
86	A	140	TYR	0	-0.033	-0.051	18.023	0.024	0.024	0.000	0.000	0.000	0.000
87	A	141	LEU	0	-0.004	-0.017	21.643	0.002	0.002	0.000	0.000	0.000	0.000
88	A	142	ILE	0	0.042	0.027	24.124	0.017	0.017	0.000	0.000	0.000	0.000
89	A	143	ASN	0	-0.069	-0.018	27.374	0.002	0.002	0.000	0.000	0.000	0.000
90	A	144	PRO	0	0.054	0.038	30.217	0.004	0.004	0.000	0.000	0.000	0.000
91	A	145	THR	0	0.001	-0.022	32.430	0.005	0.005	0.000	0.000	0.000	0.000
92	A	146	GLY	0	-0.078	-0.028	35.500	0.005	0.005	0.000	0.000	0.000	0.000
93	A	147	HIS	0	-0.062	-0.045	35.991	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	148	GLY	0	0.022	0.030	33.920	0.003	0.003	0.000	0.000	0.000	0.000
95	A	149	LEU	0	-0.021	-0.010	28.204	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	150	LYS	1	0.819	0.892	32.136	0.073	0.073	0.000	0.000	0.000	0.000
97	A	151	GLU	-1	-0.889	-0.950	32.394	-0.052	-0.052	0.000	0.000	0.000	0.000
98	A	152	ILE	0	-0.033	-0.023	30.209	0.001	0.001	0.000	0.000	0.000	0.000
99	A	153	ASP	-1	-0.757	-0.849	28.397	-0.088	-0.088	0.000	0.000	0.000	0.000
100	A	154	VAL	0	0.007	0.003	27.902	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	155	GLU	-1	-0.806	-0.912	28.880	-0.050	-0.050	0.000	0.000	0.000	0.000
102	A	156	PHE	0	0.018	0.018	22.210	0.002	0.002	0.000	0.000	0.000	0.000
103	A	157	ILE	0	-0.010	-0.017	23.716	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	158	ARG	1	0.802	0.900	24.230	0.056	0.056	0.000	0.000	0.000	0.000
105	A	159	GLN	0	-0.065	-0.032	26.165	0.007	0.007	0.000	0.000	0.000	0.000
106	A	160	LEU	0	-0.007	-0.008	21.185	0.004	0.004	0.000	0.000	0.000	0.000
107	A	161	GLY	0	0.046	0.032	20.508	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	162	SER	0	-0.062	-0.032	20.747	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	163	LEU	0	0.004	0.008	19.136	0.007	0.007	0.000	0.000	0.000	0.000
110	A	164	VAL	0	0.017	0.007	14.462	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	165	ASN	0	0.052	0.019	12.329	0.045	0.045	0.000	0.000	0.000	0.000
112	A	166	ILE	0	-0.018	0.002	15.829	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	167	ILE	0	0.030	0.016	15.674	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	168	PRO	0	-0.005	0.010	19.225	0.004	0.004	0.000	0.000	0.000	0.000
115	A	169	VAL	0	0.017	-0.004	19.705	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	170	ILE	0	-0.024	-0.011	22.976	0.020	0.020	0.000	0.000	0.000	0.000
117	A	171	SER	0	0.003	-0.012	26.031	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	172	LYS	1	0.902	0.931	26.840	0.090	0.090	0.000	0.000	0.000	0.000
119	A	173	SER	0	0.043	0.021	26.951	0.005	0.005	0.000	0.000	0.000	0.000
120	A	174	ASP	-1	-0.904	-0.950	29.511	-0.119	-0.119	0.000	0.000	0.000	0.000
121	A	175	SER	0	-0.105	-0.066	31.367	0.009	0.009	0.000	0.000	0.000	0.000
122	A	176	LEU	0	-0.028	-0.001	32.846	0.007	0.007	0.000	0.000	0.000	0.000
123	A	177	THR	0	-0.049	-0.060	35.068	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	178	ARG	1	0.890	0.923	32.690	0.125	0.125	0.000	0.000	0.000	0.000
125	A	179	ASP	-1	-0.869	-0.925	35.114	-0.098	-0.098	0.000	0.000	0.000	0.000
126	A	180	GLU	-1	-0.791	-0.857	36.422	-0.083	-0.083	0.000	0.000	0.000	0.000
127	A	181	LEU	0	0.026	0.027	30.061	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	182	LYS	1	0.805	0.898	32.378	0.100	0.100	0.000	0.000	0.000	0.000
129	A	183	LEU	0	-0.056	-0.022	34.230	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	184	ASN	0	0.024	-0.012	31.757	0.002	0.002	0.000	0.000	0.000	0.000
131	A	185	LYS	1	0.842	0.921	26.420	0.182	0.182	0.000	0.000	0.000	0.000
132	A	186	LYS	1	0.937	0.971	30.590	0.091	0.091	0.000	0.000	0.000	0.000
133	A	187	LEU	0	0.000	-0.004	33.263	0.001	0.001	0.000	0.000	0.000	0.000
134	A	188	ILE	0	0.016	0.009	27.714	0.002	0.002	0.000	0.000	0.000	0.000
135	A	189	MET	0	0.010	0.009	26.291	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	190	GLU	-1	-0.970	-0.974	30.097	-0.072	-0.072	0.000	0.000	0.000	0.000
137	A	191	ASP	-1	-0.795	-0.914	32.068	-0.075	-0.075	0.000	0.000	0.000	0.000
138	A	192	ILE	0	-0.012	-0.016	25.826	0.003	0.003	0.000	0.000	0.000	0.000
139	A	193	ASP	-1	-0.887	-0.928	29.495	-0.107	-0.107	0.000	0.000	0.000	0.000
140	A	194	ARG	1	0.831	0.921	31.564	0.067	0.067	0.000	0.000	0.000	0.000
141	A	195	TRP	0	-0.068	-0.043	31.786	0.012	0.012	0.000	0.000	0.000	0.000
142	A	196	ASN	0	-0.081	-0.045	30.170	0.005	0.005	0.000	0.000	0.000	0.000
143	A	197	LEU	0	-0.019	0.007	26.681	0.004	0.004	0.000	0.000	0.000	0.000
144	A	198	PRO	0	-0.004	0.009	22.695	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	199	ILE	0	-0.001	-0.002	21.008	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	200	TYR	0	0.037	0.013	13.233	0.017	0.017	0.000	0.000	0.000	0.000
147	A	201	ASN	0	-0.030	-0.019	18.726	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	202	PHE	0	0.022	0.004	15.179	0.016	0.016	0.000	0.000	0.000	0.000
149	A	203	PRO	0	-0.010	0.007	16.469	0.014	0.014	0.000	0.000	0.000	0.000
150	A	204	PHE	0	0.017	0.003	16.335	-0.037	-0.037	0.000	0.000	0.000	0.000
151	A	205	ASP	-1	-0.889	-0.938	15.149	-0.215	-0.215	0.000	0.000	0.000	0.000
152	A	206	GLU	-1	-0.979	-1.000	18.166	-0.162	-0.162	0.000	0.000	0.000	0.000
153	A	207	ASP	-1	-0.950	-0.971	20.902	-0.130	-0.130	0.000	0.000	0.000	0.000
154	A	208	GLU	-1	-0.954	-0.960	15.239	-0.219	-0.219	0.000	0.000	0.000	0.000
155	A	209	ILE	0	-0.039	-0.011	14.107	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	210	SER	0	-0.055	-0.047	17.990	0.013	0.013	0.000	0.000	0.000	0.000
157	A	211	ASP	-1	-0.912	-0.976	21.592	-0.174	-0.174	0.000	0.000	0.000	0.000
158	A	212	GLU	-1	-0.891	-0.904	21.001	-0.306	-0.306	0.000	0.000	0.000	0.000
159	A	213	ASP	-1	-0.839	-0.938	17.230	-0.377	-0.377	0.000	0.000	0.000	0.000
160	A	214	TYR	0	-0.024	-0.006	19.533	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	215	GLU	-1	-0.907	-0.960	21.996	-0.171	-0.171	0.000	0.000	0.000	0.000
162	A	216	THR	0	-0.055	-0.043	18.603	0.000	0.000	0.000	0.000	0.000	0.000
163	A	217	ASN	0	-0.012	-0.011	18.748	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	218	MET	0	-0.045	-0.009	20.291	0.014	0.014	0.000	0.000	0.000	0.000
165	A	219	TYR	0	-0.065	-0.046	22.898	0.007	0.007	0.000	0.000	0.000	0.000
166	A	220	LEU	0	0.024	0.001	16.993	0.007	0.007	0.000	0.000	0.000	0.000
167	A	221	ARG	1	0.837	0.904	20.496	0.229	0.229	0.000	0.000	0.000	0.000
168	A	222	THR	0	-0.073	-0.042	22.930	0.019	0.019	0.000	0.000	0.000	0.000
169	A	223	LEU	0	-0.041	-0.016	22.047	0.012	0.012	0.000	0.000	0.000	0.000
170	A	224	LEU	0	-0.004	0.036	20.750	0.004	0.004	0.000	0.000	0.000	0.000
171	A	225	PRO	0	0.014	-0.022	23.889	0.015	0.015	0.000	0.000	0.000	0.000
172	A	226	PHE	0	0.004	0.010	17.610	0.008	0.008	0.000	0.000	0.000	0.000
173	A	227	ALA	0	-0.009	0.011	23.051	0.008	0.008	0.000	0.000	0.000	0.000
174	A	228	ILE	0	-0.038	-0.012	18.173	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	229	ILE	0	0.004	-0.004	22.825	0.009	0.009	0.000	0.000	0.000	0.000
176	A	230	GLY	0	0.020	0.024	24.642	0.000	0.000	0.000	0.000	0.000	0.000
177	A	231	SER	0	-0.046	-0.022	20.754	0.001	0.001	0.000	0.000	0.000	0.000
178	A	232	ASN	0	-0.067	-0.042	17.406	-0.065	-0.065	0.000	0.000	0.000	0.000
179	A	233	GLU	-1	-0.896	-0.968	20.251	-0.212	-0.212	0.000	0.000	0.000	0.000
180	A	234	VAL	0	0.047	0.036	20.053	0.019	0.019	0.000	0.000	0.000	0.000
181	A	235	TYR	0	-0.047	-0.038	22.932	0.013	0.013	0.000	0.000	0.000	0.000
182	A	236	GLU	-1	-0.786	-0.865	26.730	-0.166	-0.166	0.000	0.000	0.000	0.000
183	A	237	MET	0	-0.073	-0.046	28.941	0.008	0.008	0.000	0.000	0.000	0.000
184	A	238	GLY	0	-0.033	-0.006	32.429	0.011	0.011	0.000	0.000	0.000	0.000
185	A	261	ILE	0	0.030	0.017	28.589	0.004	0.004	0.000	0.000	0.000	0.000
186	A	262	SER	0	-0.061	-0.047	27.438	0.003	0.003	0.000	0.000	0.000	0.000
187	A	263	ASP	-1	-0.829	-0.893	28.777	-0.142	-0.142	0.000	0.000	0.000	0.000
188	A	264	PHE	0	0.000	-0.002	25.972	0.004	0.004	0.000	0.000	0.000	0.000
189	A	265	VAL	0	0.014	0.011	21.537	0.001	0.001	0.000	0.000	0.000	0.000
190	A	266	ILE	0	0.023	0.018	17.881	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	267	LEU	0	0.011	0.005	15.568	0.009	0.009	0.000	0.000	0.000	0.000
192	A	268	ARG	1	0.859	0.919	15.553	0.349	0.349	0.000	0.000	0.000	0.000
193	A	269	ASN	0	0.008	-0.002	10.288	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	270	ALA	0	0.072	0.032	9.680	-0.105	-0.105	0.000	0.000	0.000	0.000
195	A	271	LEU	0	-0.011	0.014	10.145	-0.056	-0.056	0.000	0.000	0.000	0.000
196	A	272	LEU	0	0.022	0.021	10.856	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	273	ILE	0	0.014	0.004	5.490	-0.057	-0.057	0.000	0.000	0.000	0.000
198	A	274	SER	0	-0.052	-0.029	7.016	-0.133	-0.133	0.000	0.000	0.000	0.000
199	A	275	HIS	0	0.081	0.029	8.768	0.018	0.018	0.000	0.000	0.000	0.000
200	A	276	LEU	0	-0.053	-0.022	6.255	0.094	0.094	0.000	0.000	0.000	0.000
201	A	277	HIS	0	0.007	-0.004	2.338	-1.325	-0.222	1.655	-0.744	-2.014	-0.004
202	A	278	ASP	-1	-0.857	-0.919	5.952	-0.398	-0.398	0.000	0.000	0.000	0.000
203	A	279	LEU	0	-0.068	-0.038	9.395	0.126	0.126	0.000	0.000	0.000	0.000
204	A	280	LYS	1	0.796	0.877	2.604	-0.233	0.496	0.371	-0.191	-0.908	0.002
205	A	281	ASN	0	-0.015	0.009	7.584	0.192	0.192	0.000	0.000	0.000	0.000
206	A	282	TYR	0	0.092	0.052	9.422	0.106	0.106	0.000	0.000	0.000	0.000
207	A	283	THR	0	-0.058	-0.038	10.449	0.061	0.061	0.000	0.000	0.000	0.000
208	A	284	HIS	0	-0.023	-0.010	10.385	0.079	0.079	0.000	0.000	0.000	0.000
209	A	285	GLU	-1	-0.856	-0.945	12.402	-0.187	-0.187	0.000	0.000	0.000	0.000
210	A	286	ILE	0	-0.035	-0.010	14.590	0.012	0.012	0.000	0.000	0.000	0.000
211	A	287	LEU	0	-0.055	-0.017	15.518	0.018	0.018	0.000	0.000	0.000	0.000
212	A	288	TYR	0	-0.042	-0.031	14.661	0.010	0.010	0.000	0.000	0.000	0.000
213	A	289	GLU	-1	-0.825	-0.893	16.558	0.057	0.057	0.000	0.000	0.000	0.000
214	A	290	ARG	1	0.862	0.940	18.650	0.087	0.087	0.000	0.000	0.000	0.000
215	A	291	TYR	0	-0.005	-0.029	19.674	0.000	0.000	0.000	0.000	0.000	0.000
216	A	292	ARG	1	0.826	0.912	19.271	-0.041	-0.041	0.000	0.000	0.000	0.000
217	A	293	THR	0	-0.104	-0.082	21.373	0.008	0.008	0.000	0.000	0.000	0.000
218	A	294	GLU	-1	-0.985	-0.977	24.142	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	295	ALA	0	-0.005	-0.003	24.546	0.001	0.001	0.000	0.000	0.000	0.000
220	A	296	LEU	0	-0.097	-0.036	23.914	0.005	0.005	0.000	0.000	0.000	0.000

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