FMO DATABASE

FMODB ID: 669RZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2388680.176208
FMO2-HF: Nuclear repulsion	2306537.930082
FMO2-HF: Total energy	-82142.246127
FMO2-MP2: Total energy	-82382.179988

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.
-19.006	-10.572	4.313	-3.579	-9.168	0.003

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 : 0.006 / 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	0.937	0.977	3.416	-10.913	-7.953	0.099	-1.344	-1.715	0.009
4	A	24	LEU	0	0.063	0.023	2.665	-3.139	-1.684	0.578	-0.406	-1.627	0.000
5	A	25	PHE	0	0.008	0.003	3.538	-1.501	-0.507	0.063	-0.274	-0.783	-0.002
6	A	26	GLU	-1	-0.899	-0.949	6.344	0.898	0.898	0.000	0.000	0.000	0.000
7	A	27	ILE	0	-0.007	-0.009	6.540	-0.109	-0.109	0.000	0.000	0.000	0.000
8	A	28	LEU	0	0.002	0.013	8.380	-0.088	-0.088	0.000	0.000	0.000	0.000
9	A	29	ALA	0	-0.029	-0.019	10.271	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	30	ARG	1	0.857	0.936	10.949	-0.715	-0.715	0.000	0.000	0.000	0.000
11	A	31	GLU	-1	-0.854	-0.957	13.140	0.312	0.312	0.000	0.000	0.000	0.000
12	A	32	MET	0	0.023	0.014	13.756	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	33	THR	0	-0.086	-0.024	15.678	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	34	ILE	0	0.005	-0.005	16.917	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	35	ILE	0	0.056	0.025	17.790	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	36	LYS	1	0.938	0.970	20.169	0.069	0.069	0.000	0.000	0.000	0.000
17	A	37	LYS	1	0.924	0.958	21.919	-0.125	-0.125	0.000	0.000	0.000	0.000
18	A	38	GLU	-1	-0.878	-0.951	22.525	0.097	0.097	0.000	0.000	0.000	0.000
19	A	39	LYS	1	0.840	0.923	21.974	0.044	0.044	0.000	0.000	0.000	0.000
20	A	40	LEU	0	-0.026	-0.005	25.919	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	41	GLN	0	-0.008	0.016	28.574	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	42	THR	0	-0.004	0.003	30.667	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	43	GLU	-1	-0.785	-0.830	33.828	0.022	0.022	0.000	0.000	0.000	0.000
24	A	44	ILE	0	0.007	0.012	35.213	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	45	PRO	0	0.059	0.020	38.763	0.000	0.000	0.000	0.000	0.000	0.000
26	A	46	SER	0	-0.040	-0.045	41.123	0.000	0.000	0.000	0.000	0.000	0.000
27	A	47	GLN	0	0.060	0.014	37.591	0.003	0.003	0.000	0.000	0.000	0.000
28	A	48	PHE	0	0.003	-0.007	34.726	0.002	0.002	0.000	0.000	0.000	0.000
29	A	49	GLY	0	0.030	0.023	38.471	0.004	0.004	0.000	0.000	0.000	0.000
30	A	50	LEU	0	0.035	0.021	35.301	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	51	LYS	1	0.941	0.990	39.498	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	52	ASN	0	-0.031	-0.027	41.255	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	53	SER	0	-0.031	-0.053	41.031	0.000	0.000	0.000	0.000	0.000	0.000
34	A	54	MET	0	0.022	0.023	34.606	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	55	PHE	0	-0.028	-0.037	33.883	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	56	GLU	-1	-0.931	-0.960	38.720	0.010	0.010	0.000	0.000	0.000	0.000
37	A	57	LEU	0	-0.023	0.001	39.377	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	58	LEU	0	-0.048	-0.028	34.701	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	59	ASN	0	-0.010	-0.019	38.109	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	60	VAL	0	-0.010	0.020	33.158	0.000	0.000	0.000	0.000	0.000	0.000
41	A	61	TYR	0	0.030	0.009	34.821	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	62	LYS	1	0.957	0.990	31.159	0.044	0.044	0.000	0.000	0.000	0.000
43	A	71	LEU	0	0.003	-0.013	38.121	0.000	0.000	0.000	0.000	0.000	0.000
44	A	72	GLN	0	-0.004	-0.029	38.612	0.004	0.004	0.000	0.000	0.000	0.000
45	A	73	GLU	-1	-0.925	-0.934	39.180	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	74	LYS	1	0.931	0.972	39.583	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	75	MET	0	-0.053	-0.013	33.424	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	76	ASN	0	0.024	-0.007	36.872	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	77	SER	0	-0.017	0.007	38.939	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	78	SER	0	0.041	-0.006	38.532	0.002	0.002	0.000	0.000	0.000	0.000
51	A	79	LEU	0	0.027	0.041	35.981	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	80	ALA	0	0.054	0.011	32.838	0.003	0.003	0.000	0.000	0.000	0.000
53	A	81	GLU	-1	-0.875	-0.951	31.223	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	82	SER	0	-0.048	-0.017	31.311	0.005	0.005	0.000	0.000	0.000	0.000
55	A	83	GLN	0	0.010	0.009	32.557	0.008	0.008	0.000	0.000	0.000	0.000
56	A	84	LYS	1	0.894	0.948	25.526	0.047	0.047	0.000	0.000	0.000	0.000
57	A	85	MET	0	0.010	-0.005	28.483	0.007	0.007	0.000	0.000	0.000	0.000
58	A	86	ARG	1	0.817	0.905	30.066	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	87	ARG	1	0.791	0.891	23.682	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	88	GLN	0	-0.006	-0.002	24.204	0.014	0.014	0.000	0.000	0.000	0.000
61	A	89	PHE	0	0.063	0.032	26.149	0.013	0.013	0.000	0.000	0.000	0.000
62	A	90	TYR	0	-0.010	-0.019	28.433	0.012	0.012	0.000	0.000	0.000	0.000
63	A	91	SER	0	-0.036	-0.038	23.679	0.004	0.004	0.000	0.000	0.000	0.000
64	A	92	SER	0	-0.021	-0.009	23.845	0.019	0.019	0.000	0.000	0.000	0.000
65	A	93	LEU	0	-0.004	-0.015	24.615	0.019	0.019	0.000	0.000	0.000	0.000
66	A	94	SER	0	-0.034	-0.020	23.313	0.008	0.008	0.000	0.000	0.000	0.000
67	A	95	TYR	0	-0.067	-0.048	25.101	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	96	ASN	0	-0.012	-0.008	28.390	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	97	THR	0	-0.011	-0.020	30.091	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	98	THR	0	-0.004	-0.001	33.469	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	99	ASP	-1	-0.718	-0.830	30.363	0.112	0.112	0.000	0.000	0.000	0.000
72	A	100	ILE	0	-0.047	-0.015	30.360	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	101	PHE	0	-0.022	-0.020	34.105	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	102	ASN	0	-0.025	-0.030	36.315	0.002	0.002	0.000	0.000	0.000	0.000
75	A	103	LEU	0	0.066	0.035	32.780	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	104	ALA	0	-0.040	-0.006	36.641	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	105	GLU	-1	-0.952	-0.968	39.006	0.058	0.058	0.000	0.000	0.000	0.000
78	A	106	ILE	0	0.033	0.020	37.958	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	107	VAL	0	0.019	-0.008	37.175	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	108	ASN	0	0.048	0.059	40.327	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	109	LYS	1	0.832	0.927	43.575	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	110	LEU	0	0.050	0.007	40.026	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	111	TYR	0	-0.024	-0.010	43.452	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	112	LYS	1	0.899	0.962	44.921	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	113	ASP	-1	-0.856	-0.927	47.157	0.036	0.036	0.000	0.000	0.000	0.000
86	A	114	PRO	0	0.022	-0.012	46.376	0.002	0.002	0.000	0.000	0.000	0.000
87	A	115	LYS	1	0.897	0.965	45.816	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	116	ALA	0	0.058	0.047	43.315	0.002	0.002	0.000	0.000	0.000	0.000
89	A	117	HIS	0	-0.031	-0.024	42.260	0.000	0.000	0.000	0.000	0.000	0.000
90	A	118	ASP	-1	-0.896	-0.963	38.773	0.049	0.049	0.000	0.000	0.000	0.000
91	A	119	THR	0	-0.015	-0.057	37.832	0.003	0.003	0.000	0.000	0.000	0.000
92	A	120	ILE	0	0.005	0.014	36.759	0.004	0.004	0.000	0.000	0.000	0.000
93	A	121	LYS	1	0.932	0.971	36.091	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	122	LYS	1	0.871	0.955	33.246	-0.056	-0.056	0.000	0.000	0.000	0.000
95	A	123	ILE	0	0.061	0.031	31.833	0.005	0.005	0.000	0.000	0.000	0.000
96	A	124	SER	0	-0.038	-0.020	31.615	0.002	0.002	0.000	0.000	0.000	0.000
97	A	125	GLY	0	0.024	-0.002	29.135	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	126	GLY	0	0.076	0.038	26.452	0.006	0.006	0.000	0.000	0.000	0.000
99	A	127	ILE	0	-0.045	-0.018	25.588	0.003	0.003	0.000	0.000	0.000	0.000
100	A	128	ARG	1	0.905	0.955	25.371	-0.039	-0.039	0.000	0.000	0.000	0.000
101	A	129	ILE	0	0.069	0.033	21.486	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	130	GLN	0	0.016	0.012	20.937	0.011	0.011	0.000	0.000	0.000	0.000
103	A	131	GLN	0	-0.065	-0.037	20.750	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	132	GLY	0	0.084	0.030	20.023	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	133	PHE	0	0.032	0.012	14.738	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	134	GLU	-1	-0.843	-0.941	16.104	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	135	VAL	0	0.020	0.020	16.859	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	136	ALA	0	0.024	0.018	13.588	-0.035	-0.035	0.000	0.000	0.000	0.000
109	A	137	LEU	0	-0.044	-0.033	12.090	-0.059	-0.059	0.000	0.000	0.000	0.000
110	A	138	GLU	-1	-1.006	-0.983	12.608	-0.222	-0.222	0.000	0.000	0.000	0.000
111	A	139	ASP	-1	-0.855	-0.949	13.297	-0.279	-0.279	0.000	0.000	0.000	0.000
112	A	140	LEU	0	-0.070	-0.021	6.343	-0.109	-0.109	0.000	0.000	0.000	0.000
113	A	141	ALA	0	-0.020	-0.029	8.548	-0.223	-0.223	0.000	0.000	0.000	0.000
114	A	142	ILE	0	-0.020	0.002	9.745	-0.105	-0.105	0.000	0.000	0.000	0.000
115	A	143	ASN	0	-0.026	-0.018	9.112	-0.062	-0.062	0.000	0.000	0.000	0.000
116	A	144	MET	0	-0.051	-0.009	4.183	-0.993	-0.580	0.022	-0.076	-0.359	0.000
117	A	145	ASP	-1	-0.871	-0.952	4.482	-1.551	-1.464	-0.001	-0.007	-0.079	0.000
118	A	146	LYS	1	0.960	0.977	6.511	0.462	0.462	0.000	0.000	0.000	0.000
119	A	147	LEU	0	-0.034	-0.017	3.327	-0.298	0.061	0.017	-0.071	-0.305	0.000
120	A	148	LYS	1	0.895	0.944	2.362	-1.381	0.495	2.571	-1.682	-2.765	-0.004
121	A	149	ALA	0	-0.014	0.014	3.285	0.533	0.095	0.009	0.623	-0.194	0.000
122	A	150	ASN	0	-0.031	-0.020	6.064	-0.142	-0.142	0.000	0.000	0.000	0.000
123	A	151	ASP	-1	-0.949	-0.972	7.017	-0.459	-0.459	0.000	0.000	0.000	0.000
124	A	152	PHE	0	0.003	0.014	5.222	0.142	0.142	0.000	0.000	0.000	0.000
125	A	153	ASN	0	-0.013	-0.018	7.398	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	154	LYS	1	1.056	1.011	7.107	0.355	0.355	0.000	0.000	0.000	0.000
127	A	155	ASN	0	-0.045	-0.018	8.176	0.070	0.070	0.000	0.000	0.000	0.000
128	A	156	THR	0	0.021	0.020	9.325	0.067	0.067	0.000	0.000	0.000	0.000
129	A	157	LEU	0	0.014	0.010	2.303	-0.898	-0.170	0.955	-0.342	-1.341	0.000
130	A	158	GLU	-1	-0.980	-0.986	6.642	0.869	0.869	0.000	0.000	0.000	0.000
131	A	159	GLU	-1	-0.889	-0.950	7.627	0.191	0.191	0.000	0.000	0.000	0.000
132	A	160	ILE	0	0.032	0.006	7.616	0.085	0.085	0.000	0.000	0.000	0.000
133	A	161	TYR	0	-0.038	-0.018	4.878	0.656	0.656	0.000	0.000	0.000	0.000
134	A	162	ASN	0	0.017	-0.005	7.254	0.283	0.283	0.000	0.000	0.000	0.000
135	A	163	LEU	0	0.027	0.031	10.636	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	164	ILE	0	-0.005	-0.004	8.200	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	165	VAL	0	0.018	0.012	9.202	-0.024	-0.024	0.000	0.000	0.000	0.000
138	A	166	ASP	-1	-0.828	-0.870	11.615	0.380	0.380	0.000	0.000	0.000	0.000
139	A	167	LEU	0	-0.037	-0.010	14.011	-0.067	-0.067	0.000	0.000	0.000	0.000
140	A	168	THR	0	-0.135	-0.124	11.897	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	169	LEU	0	-0.038	-0.029	15.061	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	170	ILE	0	0.021	0.014	17.203	-0.041	-0.041	0.000	0.000	0.000	0.000
143	A	171	LYS	1	0.874	0.955	18.595	-0.198	-0.198	0.000	0.000	0.000	0.000
144	A	172	LYS	1	0.929	0.961	17.042	-0.449	-0.449	0.000	0.000	0.000	0.000
145	A	173	GLU	-1	-0.891	-0.943	21.062	0.253	0.253	0.000	0.000	0.000	0.000
146	A	174	TRP	0	-0.008	0.008	23.264	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	175	LEU	0	-0.008	0.014	23.990	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	176	SER	0	0.016	0.017	25.220	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	177	THR	0	-0.017	0.005	26.894	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	178	ILE	0	-0.023	-0.016	28.889	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	179	GLU	-1	-0.899	-0.941	28.681	0.154	0.154	0.000	0.000	0.000	0.000
152	A	180	THR	0	-0.070	-0.065	30.412	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	181	LEU	0	-0.018	-0.009	32.996	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	182	ILE	0	-0.015	-0.021	33.464	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	183	LYS	1	0.944	0.996	35.788	-0.106	-0.106	0.000	0.000	0.000	0.000
156	A	184	SER	0	-0.123	-0.118	37.473	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	185	SER	0	0.015	-0.006	38.643	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	186	ASN	0	-0.032	-0.019	40.692	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	187	ALA	0	-0.025	0.002	42.002	0.000	0.000	0.000	0.000	0.000	0.000
160	A	188	THR	0	0.017	-0.001	43.748	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	189	LEU	0	0.038	0.005	47.397	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	190	GLU	-1	-0.811	-0.923	49.916	0.047	0.047	0.000	0.000	0.000	0.000
163	A	191	LEU	0	-0.012	0.003	43.106	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	192	GLN	0	-0.024	0.007	45.334	0.003	0.003	0.000	0.000	0.000	0.000
165	A	193	TYR	0	-0.075	-0.036	46.865	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	194	ASN	0	-0.026	-0.011	49.984	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	195	THR	0	-0.014	-0.012	45.956	0.002	0.002	0.000	0.000	0.000	0.000
168	A	196	GLU	-1	-0.931	-0.949	46.566	0.047	0.047	0.000	0.000	0.000	0.000
169	A	197	LYS	1	0.974	0.983	47.080	-0.050	-0.050	0.000	0.000	0.000	0.000
170	A	198	LEU	0	-0.016	-0.002	41.640	0.004	0.004	0.000	0.000	0.000	0.000
171	A	199	ASN	0	0.056	0.038	42.023	0.006	0.006	0.000	0.000	0.000	0.000
172	A	200	ASP	-1	-0.867	-0.914	41.834	0.059	0.059	0.000	0.000	0.000	0.000
173	A	201	HIS	0	0.025	0.062	39.801	0.008	0.008	0.000	0.000	0.000	0.000
174	A	202	ILE	0	0.026	0.069	36.737	0.006	0.006	0.000	0.000	0.000	0.000
175	A	203	GLU	-1	-0.930	-0.983	37.469	0.062	0.062	0.000	0.000	0.000	0.000
176	A	204	GLN	0	-0.030	-0.024	38.138	0.003	0.003	0.000	0.000	0.000	0.000
177	A	205	THR	0	-0.101	-0.097	36.273	0.003	0.003	0.000	0.000	0.000	0.000
178	A	206	TYR	0	0.003	-0.019	32.687	0.011	0.011	0.000	0.000	0.000	0.000
179	A	207	LYS	1	0.881	0.956	32.765	-0.057	-0.057	0.000	0.000	0.000	0.000
180	A	208	ASP	-1	-0.833	-0.916	33.046	0.091	0.091	0.000	0.000	0.000	0.000
181	A	209	THR	0	0.010	-0.007	28.418	0.001	0.001	0.000	0.000	0.000	0.000
182	A	210	MET	0	-0.031	-0.005	28.348	0.006	0.006	0.000	0.000	0.000	0.000
183	A	211	ILE	0	-0.011	-0.006	29.021	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	212	SER	0	-0.020	-0.005	27.294	0.005	0.005	0.000	0.000	0.000	0.000
185	A	213	LEU	0	0.009	0.008	23.337	0.004	0.004	0.000	0.000	0.000	0.000
186	A	214	CYS	0	-0.039	-0.023	23.975	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	215	LEU	0	0.026	0.011	25.068	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	216	LYS	1	0.989	1.001	20.388	-0.268	-0.268	0.000	0.000	0.000	0.000
189	A	217	SER	0	0.029	0.023	20.139	0.006	0.006	0.000	0.000	0.000	0.000
190	A	218	GLU	-1	-1.055	-1.014	20.446	0.036	0.036	0.000	0.000	0.000	0.000
191	A	219	GLN	0	0.063	-0.012	21.222	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	220	THR	0	-0.013	0.012	15.596	0.001	0.001	0.000	0.000	0.000	0.000
193	A	221	LEU	0	-0.005	0.025	16.968	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	222	LEU	0	0.010	0.015	17.641	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	223	HIS	0	-0.013	0.004	16.652	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	224	LEU	0	0.024	-0.009	11.214	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	225	ASP	-1	-0.881	-0.925	14.506	-0.198	-0.198	0.000	0.000	0.000	0.000
198	A	226	THR	0	-0.055	-0.033	16.352	-0.038	-0.038	0.000	0.000	0.000	0.000
199	A	227	LEU	0	-0.009	-0.014	11.870	-0.035	-0.035	0.000	0.000	0.000	0.000
200	A	228	PHE	0	-0.055	-0.017	9.001	-0.088	-0.088	0.000	0.000	0.000	0.000
201	A	229	LYS	1	0.759	0.882	12.990	0.130	0.130	0.000	0.000	0.000	0.000

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