FMO DATABASE

FMODB ID: JQY49

Calculation Name: 1BOL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BOL

Chain ID: A

ChEMBL ID:

UniProt ID: P08056

Base Structure: X-ray

Registration Date: 2023-09-23

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2545230.52097
FMO2-HF: Nuclear repulsion	2457701.222858
FMO2-HF: Total energy	-87529.298112
FMO2-MP2: Total energy	-87775.418975

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:1:SER)

Summations of interaction energy for fragment #1(A:1:SER)

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.
-0.061	1.61	-0.011	-0.987	-0.673	0

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / 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].
3	A	3	CYS	0	-0.018	-0.013	4.030	-0.857	0.814	-0.011	-0.987	-0.673
4	A	4	SER	0	-0.014	-0.026	7.604	0.000	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.085	0.030	9.742	0.155	0.155	0.000	0.000	0.000
6	A	6	THR	0	-0.091	-0.034	12.296	0.044	0.044	0.000	0.000	0.000
7	A	7	ALA	0	-0.006	0.013	14.023	0.048	0.048	0.000	0.000	0.000
8	A	8	LEU	0	0.014	0.008	15.776	-0.017	-0.017	0.000	0.000	0.000
9	A	9	SER	0	-0.008	-0.012	19.013	0.013	0.013	0.000	0.000	0.000
10	A	10	CYS	0	-0.004	0.001	20.336	0.004	0.004	0.000	0.000	0.000
11	A	11	SER	0	0.037	0.014	20.884	0.002	0.002	0.000	0.000	0.000
12	A	12	ASN	0	-0.027	-0.029	21.501	0.005	0.005	0.000	0.000	0.000
13	A	13	SER	0	-0.029	-0.016	17.948	0.007	0.007	0.000	0.000	0.000
14	A	14	ALA	0	-0.018	0.017	16.685	-0.031	-0.031	0.000	0.000	0.000
15	A	15	ASN	0	-0.015	-0.024	10.969	0.039	0.039	0.000	0.000	0.000
16	A	16	SER	0	0.021	-0.025	14.270	-0.017	-0.017	0.000	0.000	0.000
17	A	17	ASP	-1	-0.839	-0.884	8.883	-0.199	-0.199	0.000	0.000	0.000
18	A	18	THR	0	0.011	-0.006	12.386	-0.050	-0.050	0.000	0.000	0.000
19	A	19	CYS	0	-0.041	0.013	10.569	0.007	0.007	0.000	0.000	0.000
20	A	21	SER	0	-0.020	-0.012	11.443	-0.026	-0.026	0.000	0.000	0.000
21	A	22	PRO	0	-0.058	-0.023	15.049	0.026	0.026	0.000	0.000	0.000
22	A	23	GLU	-1	-0.923	-0.952	18.065	-0.028	-0.028	0.000	0.000	0.000
23	A	24	TYR	0	-0.068	-0.036	20.114	0.009	0.009	0.000	0.000	0.000
24	A	25	GLY	0	0.013	-0.012	21.630	-0.007	-0.007	0.000	0.000	0.000
25	A	26	LEU	0	0.043	0.060	22.614	-0.011	-0.011	0.000	0.000	0.000
26	A	27	VAL	0	0.005	0.003	22.838	0.005	0.005	0.000	0.000	0.000
27	A	28	VAL	0	0.008	0.009	26.182	-0.003	-0.003	0.000	0.000	0.000
28	A	29	LEU	0	0.003	-0.003	27.464	0.002	0.002	0.000	0.000	0.000
29	A	30	ASN	0	0.000	-0.008	29.870	0.003	0.003	0.000	0.000	0.000
30	A	31	MET	0	0.038	0.010	32.693	0.000	0.000	0.000	0.000	0.000
31	A	32	GLN	0	0.060	0.029	35.205	0.002	0.002	0.000	0.000	0.000
32	A	33	TRP	0	-0.079	-0.044	38.856	-0.002	-0.002	0.000	0.000	0.000
33	A	34	ALA	0	0.055	0.028	41.795	0.002	0.002	0.000	0.000	0.000
34	A	35	PRO	0	-0.031	-0.046	43.550	0.000	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.015	0.028	46.433	0.001	0.001	0.000	0.000	0.000
36	A	37	TYR	0	-0.033	-0.009	41.144	0.001	0.001	0.000	0.000	0.000
37	A	38	GLY	0	0.052	0.023	39.557	-0.002	-0.002	0.000	0.000	0.000
38	A	39	PRO	0	-0.038	-0.019	37.797	0.001	0.001	0.000	0.000	0.000
39	A	40	ASP	-1	-0.893	-0.955	40.995	-0.024	-0.024	0.000	0.000	0.000
40	A	41	ASN	0	-0.044	-0.024	39.910	0.000	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.023	-0.018	36.550	-0.003	-0.003	0.000	0.000	0.000
42	A	43	PHE	0	0.067	0.055	36.354	0.003	0.003	0.000	0.000	0.000
43	A	44	THR	0	-0.021	-0.008	35.531	-0.002	-0.002	0.000	0.000	0.000
44	A	45	LEU	0	-0.025	-0.035	29.150	-0.002	-0.002	0.000	0.000	0.000
45	A	46	HIS	0	-0.056	0.008	33.646	0.004	0.004	0.000	0.000	0.000
46	A	47	GLY	0	-0.018	-0.036	30.706	0.003	0.003	0.000	0.000	0.000
47	A	48	LEU	0	-0.022	0.020	23.554	-0.002	-0.002	0.000	0.000	0.000
48	A	49	TRP	0	-0.065	-0.050	27.493	0.002	0.002	0.000	0.000	0.000
49	A	50	PRO	0	0.009	0.011	24.031	-0.003	-0.003	0.000	0.000	0.000
50	A	51	ASP	-1	-0.808	-0.904	26.144	-0.037	-0.037	0.000	0.000	0.000
51	A	52	LYS	1	0.936	0.951	26.192	0.022	0.022	0.000	0.000	0.000
52	A	54	SER	0	-0.062	-0.021	27.436	-0.001	-0.001	0.000	0.000	0.000
53	A	55	GLY	0	0.057	0.005	30.092	0.002	0.002	0.000	0.000	0.000
54	A	56	ALA	0	-0.084	-0.022	31.511	0.003	0.003	0.000	0.000	0.000
55	A	57	TYR	0	-0.011	-0.008	30.824	-0.001	-0.001	0.000	0.000	0.000
56	A	58	ALA	0	0.057	0.039	27.808	0.002	0.002	0.000	0.000	0.000
57	A	59	PRO	0	-0.037	-0.034	28.488	0.002	0.002	0.000	0.000	0.000
58	A	60	SER	0	0.013	0.009	31.392	0.000	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.063	-0.038	33.276	0.000	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.024	0.008	29.219	0.002	0.002	0.000	0.000	0.000
61	A	63	CYS	0	-0.145	-0.050	22.967	0.004	0.004	0.000	0.000	0.000
62	A	64	ASP	-1	-0.742	-0.892	23.129	0.013	0.013	0.000	0.000	0.000
63	A	65	SER	0	-0.025	-0.023	26.222	-0.001	-0.001	0.000	0.000	0.000
64	A	66	ASN	0	-0.057	-0.026	26.135	0.001	0.001	0.000	0.000	0.000
65	A	67	ARG	1	0.875	0.949	20.911	0.010	0.010	0.000	0.000	0.000
66	A	68	ALA	0	-0.013	0.022	26.429	-0.004	-0.004	0.000	0.000	0.000
67	A	69	SER	0	-0.001	-0.012	29.657	0.003	0.003	0.000	0.000	0.000
68	A	70	SER	0	0.009	-0.006	31.598	-0.003	-0.003	0.000	0.000	0.000
69	A	71	SER	0	-0.037	-0.018	33.184	0.000	0.000	0.000	0.000	0.000
70	A	72	ILE	0	0.076	0.056	28.571	0.001	0.001	0.000	0.000	0.000
71	A	73	ALA	0	0.020	0.001	31.051	-0.001	-0.001	0.000	0.000	0.000
72	A	74	SER	0	-0.074	-0.050	32.999	0.000	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.060	0.045	27.005	0.002	0.002	0.000	0.000	0.000
74	A	76	ILE	0	0.042	0.010	27.252	0.001	0.001	0.000	0.000	0.000
75	A	77	LYS	1	0.875	0.938	28.869	0.000	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.092	-0.037	29.765	0.001	0.001	0.000	0.000	0.000
77	A	79	LYS	1	0.934	0.992	20.232	-0.036	-0.036	0.000	0.000	0.000
78	A	80	ASP	-1	-0.845	-0.940	25.058	-0.013	-0.013	0.000	0.000	0.000
79	A	81	SER	0	0.039	0.028	27.278	-0.005	-0.005	0.000	0.000	0.000
80	A	82	SER	0	-0.005	-0.003	28.025	-0.003	-0.003	0.000	0.000	0.000
81	A	83	LEU	0	0.026	0.039	24.692	-0.003	-0.003	0.000	0.000	0.000
82	A	84	TYR	0	-0.010	-0.042	28.312	-0.001	-0.001	0.000	0.000	0.000
83	A	85	ASN	0	-0.005	-0.013	31.425	0.000	0.000	0.000	0.000	0.000
84	A	86	SER	0	-0.017	-0.002	30.125	-0.002	-0.002	0.000	0.000	0.000
85	A	87	MET	0	0.007	0.004	29.713	-0.002	-0.002	0.000	0.000	0.000
86	A	88	LEU	0	-0.050	-0.014	32.697	0.000	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.035	-0.001	35.381	0.001	0.001	0.000	0.000	0.000
88	A	90	TYR	0	-0.015	-0.040	32.763	-0.001	-0.001	0.000	0.000	0.000
89	A	91	TRP	0	0.009	0.021	27.875	-0.003	-0.003	0.000	0.000	0.000
90	A	92	PRO	0	-0.008	-0.005	34.372	0.002	0.002	0.000	0.000	0.000
91	A	93	SER	0	0.028	0.033	37.912	-0.001	-0.001	0.000	0.000	0.000
92	A	94	ASN	0	-0.036	-0.022	39.413	0.003	0.003	0.000	0.000	0.000
93	A	95	GLN	0	0.002	-0.024	42.203	0.002	0.002	0.000	0.000	0.000
94	A	96	GLY	0	-0.026	0.012	43.432	0.001	0.001	0.000	0.000	0.000
95	A	97	ASN	0	0.014	-0.013	40.354	0.001	0.001	0.000	0.000	0.000
96	A	98	ASN	0	0.074	0.037	36.713	-0.002	-0.002	0.000	0.000	0.000
97	A	99	ASN	0	0.014	0.012	35.529	-0.001	-0.001	0.000	0.000	0.000
98	A	100	VAL	0	-0.020	-0.012	35.770	0.000	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.001	0.022	36.001	0.000	0.000	0.000	0.000	0.000
100	A	102	TRP	0	0.038	-0.009	31.718	0.001	0.001	0.000	0.000	0.000
101	A	103	SER	0	-0.007	-0.007	31.549	0.000	0.000	0.000	0.000	0.000
102	A	104	HIS	0	-0.046	-0.011	32.221	0.002	0.002	0.000	0.000	0.000
103	A	105	GLU	-1	-0.812	-0.929	30.578	-0.030	-0.030	0.000	0.000	0.000
104	A	106	TRP	0	0.011	0.007	22.528	-0.006	-0.006	0.000	0.000	0.000
105	A	107	SER	0	-0.011	-0.024	27.774	0.000	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.896	0.965	29.363	0.011	0.011	0.000	0.000	0.000
107	A	109	HIS	1	0.889	0.948	27.968	0.031	0.031	0.000	0.000	0.000
108	A	110	GLY	0	0.076	0.040	24.828	-0.005	-0.005	0.000	0.000	0.000
109	A	111	THR	0	-0.046	-0.026	23.252	-0.006	-0.006	0.000	0.000	0.000
110	A	113	VAL	0	0.003	0.004	18.810	-0.007	-0.007	0.000	0.000	0.000
111	A	114	SER	0	0.006	-0.008	16.783	0.003	0.003	0.000	0.000	0.000
112	A	115	THR	0	-0.018	-0.002	14.314	0.013	0.013	0.000	0.000	0.000
113	A	116	TYR	0	-0.037	-0.023	14.560	-0.014	-0.014	0.000	0.000	0.000
114	A	117	ASP	-1	-0.848	-0.934	15.964	0.020	0.020	0.000	0.000	0.000
115	A	118	PRO	0	-0.007	-0.032	15.533	-0.009	-0.009	0.000	0.000	0.000
116	A	119	ASP	-1	-0.917	-0.940	14.286	0.081	0.081	0.000	0.000	0.000
117	A	121	TYR	0	-0.109	-0.047	10.458	-0.048	-0.048	0.000	0.000	0.000
118	A	122	ASP	-1	-0.926	-0.968	8.471	0.449	0.449	0.000	0.000	0.000
119	A	123	ASN	0	-0.118	-0.081	10.569	0.020	0.020	0.000	0.000	0.000
120	A	124	TYR	0	-0.003	0.002	13.852	-0.018	-0.018	0.000	0.000	0.000
121	A	125	GLU	-1	-0.943	-0.960	16.517	0.084	0.084	0.000	0.000	0.000
122	A	126	GLU	-1	-0.943	-0.989	19.971	0.031	0.031	0.000	0.000	0.000
123	A	127	GLY	0	-0.035	-0.017	22.699	-0.002	-0.002	0.000	0.000	0.000
124	A	128	GLU	-1	-0.877	-0.961	15.648	0.053	0.053	0.000	0.000	0.000
125	A	129	ASP	-1	-0.738	-0.826	18.853	-0.009	-0.009	0.000	0.000	0.000
126	A	130	ILE	0	-0.050	-0.028	19.754	-0.012	-0.012	0.000	0.000	0.000
127	A	131	VAL	0	0.008	-0.006	21.731	-0.007	-0.007	0.000	0.000	0.000
128	A	132	ASP	-1	-0.808	-0.892	16.137	-0.073	-0.073	0.000	0.000	0.000
129	A	133	TYR	0	-0.042	-0.017	19.800	-0.010	-0.010	0.000	0.000	0.000
130	A	134	PHE	0	-0.050	-0.038	22.124	-0.004	-0.004	0.000	0.000	0.000
131	A	135	GLN	0	0.012	-0.006	21.631	0.006	0.006	0.000	0.000	0.000
132	A	136	LYS	1	0.917	0.982	17.775	0.158	0.158	0.000	0.000	0.000
133	A	137	ALA	0	0.028	-0.002	22.050	-0.004	-0.004	0.000	0.000	0.000
134	A	138	MET	0	-0.061	-0.027	25.604	0.002	0.002	0.000	0.000	0.000
135	A	139	ASP	-1	-0.873	-0.932	22.104	-0.083	-0.083	0.000	0.000	0.000
136	A	140	LEU	0	-0.024	-0.003	22.763	-0.002	-0.002	0.000	0.000	0.000
137	A	141	ARG	1	0.954	0.986	26.132	0.052	0.052	0.000	0.000	0.000
138	A	142	SER	0	-0.070	-0.050	28.238	0.005	0.005	0.000	0.000	0.000
139	A	143	GLN	0	-0.056	-0.009	23.870	0.001	0.001	0.000	0.000	0.000
140	A	144	TYR	0	-0.042	-0.022	24.997	0.000	0.000	0.000	0.000	0.000
141	A	145	ASN	0	0.026	0.008	30.370	0.008	0.008	0.000	0.000	0.000
142	A	146	VAL	0	0.063	0.026	33.676	0.000	0.000	0.000	0.000	0.000
143	A	147	TYR	0	0.037	0.030	36.368	0.003	0.003	0.000	0.000	0.000
144	A	148	LYS	1	0.877	0.943	35.661	0.056	0.056	0.000	0.000	0.000
145	A	149	ALA	0	0.058	0.023	36.451	0.001	0.001	0.000	0.000	0.000
146	A	150	PHE	0	0.000	-0.003	38.290	0.001	0.001	0.000	0.000	0.000
147	A	151	SER	0	0.001	0.009	40.990	0.001	0.001	0.000	0.000	0.000
148	A	152	SER	0	-0.102	-0.039	40.195	0.001	0.001	0.000	0.000	0.000
149	A	153	ASN	0	-0.058	-0.036	40.719	0.000	0.000	0.000	0.000	0.000
150	A	154	GLY	0	-0.001	0.008	44.351	0.001	0.001	0.000	0.000	0.000
151	A	155	ILE	0	-0.032	0.003	44.393	0.002	0.002	0.000	0.000	0.000
152	A	156	THR	0	-0.022	-0.030	44.804	-0.001	-0.001	0.000	0.000	0.000
153	A	157	PRO	0	-0.008	-0.020	45.195	0.001	0.001	0.000	0.000	0.000
154	A	158	GLY	0	-0.045	-0.011	47.782	0.000	0.000	0.000	0.000	0.000
155	A	159	GLY	0	0.006	0.010	50.995	0.001	0.001	0.000	0.000	0.000
156	A	160	THR	0	-0.022	-0.010	51.494	0.000	0.000	0.000	0.000	0.000
157	A	161	TYR	0	0.020	0.007	48.690	0.000	0.000	0.000	0.000	0.000
158	A	162	THR	0	-0.007	-0.002	49.730	0.001	0.001	0.000	0.000	0.000
159	A	163	ALA	0	0.056	-0.001	46.745	-0.002	-0.002	0.000	0.000	0.000
160	A	164	THR	0	-0.022	-0.012	45.612	-0.002	-0.002	0.000	0.000	0.000
161	A	165	GLU	-1	-0.866	-0.928	45.979	-0.032	-0.032	0.000	0.000	0.000
162	A	166	MET	0	0.011	0.013	43.728	-0.001	-0.001	0.000	0.000	0.000
163	A	167	GLN	0	0.028	0.006	39.620	-0.005	-0.005	0.000	0.000	0.000
164	A	168	SER	0	0.012	0.000	40.778	-0.002	-0.002	0.000	0.000	0.000
165	A	169	ALA	0	-0.015	0.004	41.182	-0.003	-0.003	0.000	0.000	0.000
166	A	170	ILE	0	-0.020	0.008	36.007	-0.003	-0.003	0.000	0.000	0.000
167	A	171	GLU	-1	-0.828	-0.921	36.530	-0.052	-0.052	0.000	0.000	0.000
168	A	172	SER	0	-0.083	-0.035	36.702	-0.004	-0.004	0.000	0.000	0.000
169	A	173	TYR	0	-0.052	-0.020	34.022	-0.002	-0.002	0.000	0.000	0.000
170	A	174	PHE	0	-0.041	-0.041	31.339	-0.004	-0.004	0.000	0.000	0.000
171	A	175	GLY	0	-0.015	0.007	31.796	-0.006	-0.006	0.000	0.000	0.000
172	A	176	ALA	0	-0.002	-0.001	32.112	-0.002	-0.002	0.000	0.000	0.000
173	A	177	LYS	1	0.812	0.893	34.214	0.051	0.051	0.000	0.000	0.000
174	A	178	ALA	0	0.020	0.018	34.996	-0.003	-0.003	0.000	0.000	0.000
175	A	179	LYS	1	0.822	0.903	36.420	0.037	0.037	0.000	0.000	0.000
176	A	180	ILE	0	0.007	-0.016	38.293	0.000	0.000	0.000	0.000	0.000
177	A	181	ASP	-1	-0.805	-0.888	40.322	-0.031	-0.031	0.000	0.000	0.000
178	A	182	CYS	0	-0.061	-0.003	43.045	0.001	0.001	0.000	0.000	0.000
179	A	183	SER	0	0.005	0.015	46.339	0.001	0.001	0.000	0.000	0.000
180	A	184	SER	0	-0.046	-0.049	48.542	0.000	0.000	0.000	0.000	0.000
181	A	185	GLY	0	0.038	0.023	51.012	0.000	0.000	0.000	0.000	0.000
182	A	186	THR	0	0.007	0.027	48.338	0.000	0.000	0.000	0.000	0.000
183	A	187	LEU	0	-0.009	-0.025	41.998	0.000	0.000	0.000	0.000	0.000
184	A	188	SER	0	-0.038	-0.015	43.230	0.001	0.001	0.000	0.000	0.000
185	A	189	ASP	-1	-0.868	-0.950	38.590	-0.029	-0.029	0.000	0.000	0.000
186	A	190	VAL	0	-0.012	0.001	36.025	0.000	0.000	0.000	0.000	0.000
187	A	191	ALA	0	-0.046	-0.015	33.790	-0.001	-0.001	0.000	0.000	0.000
188	A	192	LEU	0	0.007	0.003	30.763	0.000	0.000	0.000	0.000	0.000
189	A	193	TYR	0	0.052	0.030	29.636	0.001	0.001	0.000	0.000	0.000
190	A	194	PHE	0	-0.018	-0.019	24.462	-0.004	-0.004	0.000	0.000	0.000
191	A	195	TYR	0	0.030	0.025	22.657	0.009	0.009	0.000	0.000	0.000
192	A	196	VAL	0	-0.011	-0.002	17.201	-0.001	-0.001	0.000	0.000	0.000
193	A	197	ARG	1	0.935	0.969	16.692	0.223	0.223	0.000	0.000	0.000
194	A	198	GLY	0	-0.019	-0.011	13.356	-0.024	-0.024	0.000	0.000	0.000
195	A	199	ARG	1	0.961	0.984	10.954	0.275	0.275	0.000	0.000	0.000
196	A	200	ASP	-1	-0.876	-0.955	13.366	-0.208	-0.208	0.000	0.000	0.000
197	A	201	THR	0	0.007	0.017	15.744	0.024	0.024	0.000	0.000	0.000
198	A	202	TYR	0	-0.023	-0.018	18.082	-0.001	-0.001	0.000	0.000	0.000
199	A	203	VAL	0	-0.049	-0.027	21.209	-0.002	-0.002	0.000	0.000	0.000
200	A	204	ILE	0	0.004	0.002	23.774	0.004	0.004	0.000	0.000	0.000
201	A	205	THR	0	-0.022	-0.009	27.445	-0.002	-0.002	0.000	0.000	0.000
202	A	206	ASP	-1	-0.847	-0.928	29.742	-0.062	-0.062	0.000	0.000	0.000
203	A	207	ALA	0	-0.002	0.003	33.057	0.000	0.000	0.000	0.000	0.000
204	A	208	LEU	0	-0.062	-0.025	32.111	0.002	0.002	0.000	0.000	0.000
205	A	209	SER	0	-0.025	-0.041	35.962	0.004	0.004	0.000	0.000	0.000
206	A	210	THR	0	0.036	0.025	38.608	-0.002	-0.002	0.000	0.000	0.000
207	A	211	GLY	0	-0.020	0.009	41.055	-0.001	-0.001	0.000	0.000	0.000
208	A	212	SER	0	-0.009	-0.008	42.327	0.001	0.001	0.000	0.000	0.000
209	A	214	SER	0	-0.008	-0.015	46.770	-0.001	-0.001	0.000	0.000	0.000
210	A	215	GLY	0	0.004	0.003	49.619	0.001	0.001	0.000	0.000	0.000
211	A	216	ASP	-1	-0.941	-0.970	51.071	-0.023	-0.023	0.000	0.000	0.000
212	A	217	VAL	0	-0.031	-0.018	47.007	0.001	0.001	0.000	0.000	0.000
213	A	218	GLU	-1	-0.919	-0.946	50.382	-0.020	-0.020	0.000	0.000	0.000
214	A	219	TYR	0	0.011	0.005	42.439	-0.001	-0.001	0.000	0.000	0.000
215	A	220	PRO	0	0.035	0.021	47.273	0.000	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.062	0.023	47.641	-0.001	-0.001	0.000	0.000	0.000
217	A	222	LYS	1	0.790	0.904	40.525	0.030	0.030	0.000	0.000	0.000

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