FMO DATABASE

FMODB ID: R5RK8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2400682.452736
FMO2-HF: Nuclear repulsion	2318536.65967
FMO2-HF: Total energy	-82145.793066
FMO2-MP2: Total energy	-82385.52961

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.
-16.773	-8.696	6.375	-3.897	-10.558	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 : 0.040 / q_NPA : 0.012

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	0.898	0.921	2.870	-8.856	-5.867	0.772	-1.412	-2.348	0.009
4	A	24	LEU	0	0.035	0.025	2.467	-2.179	-0.767	0.612	-0.467	-1.558	0.000
5	A	25	PHE	0	-0.002	-0.004	2.610	-0.987	-0.081	0.215	-0.199	-0.922	0.001
6	A	26	GLU	-1	-0.869	-0.915	6.755	0.933	0.933	0.000	0.000	0.000	0.000
7	A	27	ILE	0	0.035	0.016	7.122	-0.191	-0.191	0.000	0.000	0.000	0.000
8	A	28	LEU	0	0.006	0.015	8.877	-0.103	-0.103	0.000	0.000	0.000	0.000
9	A	29	ALA	0	-0.013	-0.014	10.652	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	30	ARG	1	0.792	0.871	11.138	-0.708	-0.708	0.000	0.000	0.000	0.000
11	A	31	GLU	-1	-0.751	-0.865	13.521	0.312	0.312	0.000	0.000	0.000	0.000
12	A	32	MET	0	0.028	0.019	14.551	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	33	THR	0	-0.044	-0.021	16.342	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	34	ILE	0	-0.002	0.006	17.586	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	35	ILE	0	0.035	0.008	17.393	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	36	LYS	1	0.932	0.968	20.426	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	37	LYS	1	0.828	0.897	22.202	-0.130	-0.130	0.000	0.000	0.000	0.000
18	A	38	GLU	-1	-0.781	-0.858	23.084	0.111	0.111	0.000	0.000	0.000	0.000
19	A	39	LYS	1	0.812	0.909	21.201	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	40	LEU	0	-0.031	-0.008	25.900	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	41	GLN	0	-0.002	0.030	28.749	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	42	THR	0	0.000	0.000	30.747	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	43	GLU	-1	-0.754	-0.826	34.006	0.031	0.031	0.000	0.000	0.000	0.000
24	A	44	ILE	0	0.010	0.020	35.363	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	45	PRO	0	0.062	0.021	38.813	0.000	0.000	0.000	0.000	0.000	0.000
26	A	46	SER	0	0.002	-0.005	41.525	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	47	GLN	0	-0.004	-0.020	37.750	0.001	0.001	0.000	0.000	0.000	0.000
28	A	48	PHE	0	0.027	0.000	34.529	0.002	0.002	0.000	0.000	0.000	0.000
29	A	49	GLY	0	0.040	0.029	38.703	0.002	0.002	0.000	0.000	0.000	0.000
30	A	50	LEU	0	0.036	0.021	35.535	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	51	LYS	1	0.862	0.949	39.696	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	52	ASN	0	-0.032	-0.037	41.331	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	53	SER	0	0.034	0.001	41.575	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	54	MET	0	-0.004	0.015	34.546	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	55	PHE	0	-0.032	-0.037	34.150	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	56	GLU	-1	-0.809	-0.878	38.862	0.014	0.014	0.000	0.000	0.000	0.000
37	A	57	LEU	0	-0.026	-0.005	39.924	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	58	LEU	0	-0.036	-0.016	34.679	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	59	ASN	0	0.014	-0.001	38.235	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	60	VAL	0	-0.015	0.010	33.593	0.000	0.000	0.000	0.000	0.000	0.000
41	A	61	TYR	0	0.013	-0.022	34.917	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	62	LYS	1	0.853	0.928	31.839	0.021	0.021	0.000	0.000	0.000	0.000
43	A	71	LEU	0	0.012	-0.004	38.940	0.000	0.000	0.000	0.000	0.000	0.000
44	A	72	GLN	0	0.014	0.000	38.906	0.002	0.002	0.000	0.000	0.000	0.000
45	A	73	GLU	-1	-0.890	-0.936	39.516	0.000	0.000	0.000	0.000	0.000	0.000
46	A	74	LYS	1	0.874	0.942	39.727	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	75	MET	0	-0.018	0.007	33.327	0.000	0.000	0.000	0.000	0.000	0.000
48	A	76	ASN	0	-0.051	-0.030	37.193	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	77	SER	0	0.013	0.025	39.280	0.000	0.000	0.000	0.000	0.000	0.000
50	A	78	SER	0	0.038	0.005	39.070	0.002	0.002	0.000	0.000	0.000	0.000
51	A	79	LEU	0	0.019	0.040	36.154	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	80	ALA	0	0.024	0.015	33.314	0.003	0.003	0.000	0.000	0.000	0.000
53	A	81	GLU	-1	-0.809	-0.913	31.293	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	82	SER	0	-0.026	-0.016	31.973	0.004	0.004	0.000	0.000	0.000	0.000
55	A	83	GLN	0	-0.005	-0.006	33.733	0.006	0.006	0.000	0.000	0.000	0.000
56	A	84	LYS	1	0.900	0.957	26.610	0.011	0.011	0.000	0.000	0.000	0.000
57	A	85	MET	0	0.042	0.023	28.972	0.006	0.006	0.000	0.000	0.000	0.000
58	A	86	ARG	1	0.786	0.864	30.266	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	87	ARG	1	0.782	0.873	23.763	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	88	GLN	0	-0.039	-0.034	24.205	0.007	0.007	0.000	0.000	0.000	0.000
61	A	89	PHE	0	0.058	0.021	26.638	0.010	0.010	0.000	0.000	0.000	0.000
62	A	90	TYR	0	-0.022	-0.041	28.668	0.009	0.009	0.000	0.000	0.000	0.000
63	A	91	SER	0	-0.014	-0.040	23.782	0.003	0.003	0.000	0.000	0.000	0.000
64	A	92	SER	0	-0.037	-0.003	24.199	0.017	0.017	0.000	0.000	0.000	0.000
65	A	93	LEU	0	0.022	0.009	24.906	0.014	0.014	0.000	0.000	0.000	0.000
66	A	94	SER	0	-0.024	-0.019	23.273	0.007	0.007	0.000	0.000	0.000	0.000
67	A	95	TYR	0	-0.082	-0.064	24.973	0.000	0.000	0.000	0.000	0.000	0.000
68	A	96	ASN	0	0.032	0.028	28.347	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	97	THR	0	0.005	-0.015	30.209	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	98	THR	0	-0.053	-0.021	33.655	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	99	ASP	-1	-0.765	-0.873	30.340	0.102	0.102	0.000	0.000	0.000	0.000
72	A	100	ILE	0	-0.047	-0.014	30.576	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	101	PHE	0	0.010	-0.003	34.186	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	102	ASN	0	-0.033	-0.022	36.647	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	103	LEU	0	0.058	0.029	32.875	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	104	ALA	0	-0.018	-0.006	36.725	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	105	GLU	-1	-0.864	-0.909	39.191	0.047	0.047	0.000	0.000	0.000	0.000
78	A	106	ILE	0	0.045	0.032	38.018	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	107	VAL	0	-0.002	-0.010	37.192	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	108	ASN	0	-0.007	-0.012	40.445	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	109	LYS	1	0.768	0.897	43.775	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	110	LEU	0	0.022	0.013	39.869	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	111	TYR	0	-0.030	-0.022	43.442	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	112	LYS	1	0.882	0.962	45.028	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	113	ASP	-1	-0.832	-0.917	47.254	0.026	0.026	0.000	0.000	0.000	0.000
86	A	114	PRO	0	0.006	-0.007	46.494	0.001	0.001	0.000	0.000	0.000	0.000
87	A	115	LYS	1	0.880	0.943	46.005	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	116	ALA	0	0.071	0.048	43.472	0.001	0.001	0.000	0.000	0.000	0.000
89	A	117	HIS	0	-0.048	-0.024	41.915	0.001	0.001	0.000	0.000	0.000	0.000
90	A	118	ASP	-1	-0.803	-0.902	38.990	0.034	0.034	0.000	0.000	0.000	0.000
91	A	119	THR	0	0.039	0.004	37.985	0.002	0.002	0.000	0.000	0.000	0.000
92	A	120	ILE	0	0.020	0.024	36.821	0.004	0.004	0.000	0.000	0.000	0.000
93	A	121	LYS	1	0.921	0.961	36.007	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	122	LYS	1	0.810	0.922	33.307	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	123	ILE	0	0.086	0.037	31.996	0.005	0.005	0.000	0.000	0.000	0.000
96	A	124	SER	0	-0.077	-0.059	31.751	0.003	0.003	0.000	0.000	0.000	0.000
97	A	125	GLY	0	0.045	0.022	29.369	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	126	GLY	0	0.055	0.022	26.324	0.001	0.001	0.000	0.000	0.000	0.000
99	A	127	ILE	0	-0.038	-0.025	25.732	0.003	0.003	0.000	0.000	0.000	0.000
100	A	128	ARG	1	0.818	0.897	25.950	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	129	ILE	0	0.058	0.041	21.551	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	130	GLN	0	-0.004	0.001	20.648	0.014	0.014	0.000	0.000	0.000	0.000
103	A	131	GLN	0	-0.061	-0.037	21.385	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	132	GLY	0	0.050	0.023	20.533	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	133	PHE	0	0.029	-0.001	14.695	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	134	GLU	-1	-0.772	-0.880	16.622	0.027	0.027	0.000	0.000	0.000	0.000
107	A	135	VAL	0	0.040	0.023	17.245	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	136	ALA	0	0.025	0.022	14.229	-0.032	-0.032	0.000	0.000	0.000	0.000
109	A	137	LEU	0	-0.032	-0.023	12.570	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	138	GLU	-1	-1.002	-0.993	12.847	-0.116	-0.116	0.000	0.000	0.000	0.000
111	A	139	ASP	-1	-0.841	-0.941	14.006	-0.270	-0.270	0.000	0.000	0.000	0.000
112	A	140	LEU	0	-0.016	-0.003	6.643	-0.079	-0.079	0.000	0.000	0.000	0.000
113	A	141	ALA	0	-0.046	-0.034	9.120	-0.147	-0.147	0.000	0.000	0.000	0.000
114	A	142	ILE	0	-0.058	-0.019	10.660	-0.062	-0.062	0.000	0.000	0.000	0.000
115	A	143	ASN	0	-0.005	0.000	9.794	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	144	MET	0	-0.007	0.012	4.964	-0.562	-0.386	0.000	-0.023	-0.153	0.000
117	A	145	ASP	-1	-0.844	-0.931	5.017	-1.047	-0.988	-0.001	0.000	-0.058	0.000
118	A	146	LYS	1	0.821	0.907	6.752	0.408	0.408	0.000	0.000	0.000	0.000
119	A	147	LEU	0	0.011	0.009	3.036	-0.818	-0.132	0.120	-0.167	-0.640	-0.002
120	A	148	LYS	1	0.878	0.939	2.213	-2.813	-1.338	3.201	-1.856	-2.821	-0.001
121	A	149	ALA	0	-0.002	0.016	3.192	1.052	0.508	-0.003	0.710	-0.163	0.000
122	A	150	ASN	0	-0.002	-0.013	5.713	-0.213	-0.213	0.000	0.000	0.000	0.000
123	A	151	ASP	-1	-0.928	-0.958	6.691	-0.569	-0.569	0.000	0.000	0.000	0.000
124	A	152	PHE	0	0.064	0.035	5.969	0.055	0.055	0.000	0.000	0.000	0.000
125	A	153	ASN	0	0.026	0.013	7.368	-0.160	-0.160	0.000	0.000	0.000	0.000
126	A	154	LYS	1	0.870	0.916	6.718	0.902	0.902	0.000	0.000	0.000	0.000
127	A	155	ASN	0	-0.007	-0.013	7.778	-0.050	-0.050	0.000	0.000	0.000	0.000
128	A	156	THR	0	0.022	0.015	9.530	0.105	0.105	0.000	0.000	0.000	0.000
129	A	157	LEU	0	-0.038	-0.014	2.313	-1.265	-0.347	1.459	-0.483	-1.895	-0.005
130	A	158	GLU	-1	-0.935	-0.958	6.555	0.462	0.462	0.000	0.000	0.000	0.000
131	A	159	GLU	-1	-0.797	-0.888	7.813	0.037	0.037	0.000	0.000	0.000	0.000
132	A	160	ILE	0	0.018	0.008	7.310	0.102	0.102	0.000	0.000	0.000	0.000
133	A	161	TYR	0	-0.029	-0.018	4.959	0.733	0.733	0.000	0.000	0.000	0.000
134	A	162	ASN	0	-0.026	-0.028	7.138	0.253	0.253	0.000	0.000	0.000	0.000
135	A	163	LEU	0	-0.010	0.003	10.608	0.001	0.001	0.000	0.000	0.000	0.000
136	A	164	ILE	0	-0.005	-0.004	8.705	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	165	VAL	0	-0.011	0.000	8.952	0.002	0.002	0.000	0.000	0.000	0.000
138	A	166	ASP	-1	-0.763	-0.876	11.548	0.193	0.193	0.000	0.000	0.000	0.000
139	A	167	LEU	0	0.001	0.012	14.078	-0.039	-0.039	0.000	0.000	0.000	0.000
140	A	168	THR	0	-0.117	-0.079	12.155	0.004	0.004	0.000	0.000	0.000	0.000
141	A	169	LEU	0	-0.019	-0.011	15.033	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	170	ILE	0	0.044	0.022	17.321	-0.033	-0.033	0.000	0.000	0.000	0.000
143	A	171	LYS	1	0.834	0.930	18.748	-0.178	-0.178	0.000	0.000	0.000	0.000
144	A	172	LYS	1	0.821	0.891	16.495	-0.343	-0.343	0.000	0.000	0.000	0.000
145	A	173	GLU	-1	-0.859	-0.926	21.319	0.184	0.184	0.000	0.000	0.000	0.000
146	A	174	TRP	0	-0.015	0.008	23.256	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	175	LEU	0	-0.024	-0.002	24.461	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	176	SER	0	0.042	0.030	25.441	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	177	THR	0	-0.028	-0.021	27.117	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	178	ILE	0	0.002	-0.004	29.057	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	179	GLU	-1	-0.901	-0.956	27.888	0.139	0.139	0.000	0.000	0.000	0.000
152	A	180	THR	0	-0.070	-0.044	30.681	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	181	LEU	0	-0.001	0.006	33.188	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	182	ILE	0	-0.008	0.002	33.415	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	183	LYS	1	0.891	0.954	35.818	-0.083	-0.083	0.000	0.000	0.000	0.000
156	A	184	SER	0	-0.027	-0.032	37.511	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	185	SER	0	0.007	-0.010	38.619	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	186	ASN	0	-0.057	-0.050	40.860	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	187	ALA	0	-0.049	-0.012	41.812	0.000	0.000	0.000	0.000	0.000	0.000
160	A	188	THR	0	0.001	-0.008	43.617	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	189	LEU	0	0.050	0.018	47.285	0.000	0.000	0.000	0.000	0.000	0.000
162	A	190	GLU	-1	-0.784	-0.878	49.329	0.037	0.037	0.000	0.000	0.000	0.000
163	A	191	LEU	0	-0.010	0.010	43.346	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	192	GLN	0	-0.015	-0.005	45.446	0.000	0.000	0.000	0.000	0.000	0.000
165	A	193	TYR	0	-0.021	-0.004	46.838	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	194	ASN	0	-0.075	-0.067	49.685	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	195	THR	0	-0.009	-0.031	46.286	0.002	0.002	0.000	0.000	0.000	0.000
168	A	196	GLU	-1	-0.817	-0.875	46.601	0.036	0.036	0.000	0.000	0.000	0.000
169	A	197	LYS	1	0.861	0.901	46.953	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	198	LEU	0	-0.016	0.008	41.868	0.003	0.003	0.000	0.000	0.000	0.000
171	A	199	ASN	0	0.001	-0.019	42.403	0.004	0.004	0.000	0.000	0.000	0.000
172	A	200	ASP	-1	-0.893	-0.916	42.026	0.046	0.046	0.000	0.000	0.000	0.000
173	A	201	HIS	0	0.068	0.056	39.171	0.004	0.004	0.000	0.000	0.000	0.000
174	A	202	ILE	0	0.020	0.009	36.880	0.004	0.004	0.000	0.000	0.000	0.000
175	A	203	GLU	-1	-0.866	-0.926	37.517	0.044	0.044	0.000	0.000	0.000	0.000
176	A	204	GLN	0	-0.065	-0.053	38.180	0.003	0.003	0.000	0.000	0.000	0.000
177	A	205	THR	0	-0.074	-0.037	35.942	0.002	0.002	0.000	0.000	0.000	0.000
178	A	206	TYR	0	-0.011	-0.032	32.978	0.008	0.008	0.000	0.000	0.000	0.000
179	A	207	LYS	1	0.800	0.901	32.871	-0.039	-0.039	0.000	0.000	0.000	0.000
180	A	208	ASP	-1	-0.826	-0.918	33.115	0.058	0.058	0.000	0.000	0.000	0.000
181	A	209	THR	0	0.010	0.021	28.384	0.000	0.000	0.000	0.000	0.000	0.000
182	A	210	MET	0	-0.033	-0.007	28.420	0.005	0.005	0.000	0.000	0.000	0.000
183	A	211	ILE	0	-0.025	-0.012	28.833	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	212	SER	0	-0.015	-0.027	27.256	0.001	0.001	0.000	0.000	0.000	0.000
185	A	213	LEU	0	0.016	0.015	23.443	0.003	0.003	0.000	0.000	0.000	0.000
186	A	214	CYS	0	-0.077	-0.040	23.778	0.001	0.001	0.000	0.000	0.000	0.000
187	A	215	LEU	0	0.005	-0.002	24.630	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	216	LYS	1	0.848	0.931	19.495	-0.214	-0.214	0.000	0.000	0.000	0.000
189	A	217	SER	0	0.011	0.016	19.987	0.006	0.006	0.000	0.000	0.000	0.000
190	A	218	GLU	-1	-0.820	-0.897	20.215	0.018	0.018	0.000	0.000	0.000	0.000
191	A	219	GLN	0	-0.013	-0.014	21.248	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	220	THR	0	-0.008	-0.013	15.737	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	221	LEU	0	-0.015	-0.003	16.781	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	222	LEU	0	-0.012	0.001	17.780	-0.028	-0.028	0.000	0.000	0.000	0.000
195	A	223	HIS	0	-0.040	-0.003	15.560	0.000	0.000	0.000	0.000	0.000	0.000
196	A	224	LEU	0	0.004	-0.007	11.058	-0.034	-0.034	0.000	0.000	0.000	0.000
197	A	225	ASP	-1	-0.835	-0.897	14.026	-0.186	-0.186	0.000	0.000	0.000	0.000
198	A	226	THR	0	-0.028	-0.031	16.576	-0.027	-0.027	0.000	0.000	0.000	0.000
199	A	227	LEU	0	-0.032	-0.019	11.946	-0.028	-0.028	0.000	0.000	0.000	0.000
200	A	228	PHE	0	-0.050	-0.013	8.862	-0.103	-0.103	0.000	0.000	0.000	0.000
201	A	229	LYS	1	0.747	0.870	12.898	0.150	0.150	0.000	0.000	0.000	0.000

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