FMO DATABASE

FMODB ID: 3JZKL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2544827.648483
FMO2-HF: Nuclear repulsion	2457297.084606
FMO2-HF: Total energy	-87530.563877
FMO2-MP2: Total energy	-87776.750031

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.
4.854	6.71	-0.011	-1.068	-0.777	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 : 0.015 / q_NPA : -0.014

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	0.012	0.002	4.030	0.171	2.027	-0.011	-1.068	-0.777
4	A	4	SER	0	-0.011	-0.029	7.583	-0.348	-0.348	0.000	0.000	0.000
5	A	5	SER	0	0.054	0.015	9.742	0.194	0.194	0.000	0.000	0.000
6	A	6	THR	0	-0.076	-0.028	12.296	0.038	0.038	0.000	0.000	0.000
7	A	7	ALA	0	-0.009	0.014	14.017	0.049	0.049	0.000	0.000	0.000
8	A	8	LEU	0	0.015	0.012	15.776	0.002	0.002	0.000	0.000	0.000
9	A	9	SER	0	0.000	0.003	19.013	0.006	0.006	0.000	0.000	0.000
10	A	10	CYS	0	-0.014	-0.003	20.535	-0.016	-0.016	0.000	0.000	0.000
11	A	11	SER	0	0.037	0.005	20.920	-0.025	-0.025	0.000	0.000	0.000
12	A	12	ASN	0	-0.018	-0.028	21.691	0.025	0.025	0.000	0.000	0.000
13	A	13	SER	0	-0.034	-0.014	17.856	-0.015	-0.015	0.000	0.000	0.000
14	A	14	ALA	0	-0.016	0.018	16.753	-0.028	-0.028	0.000	0.000	0.000
15	A	15	ASN	0	-0.033	-0.032	11.904	0.093	0.093	0.000	0.000	0.000
16	A	16	SER	0	0.018	-0.024	14.574	0.013	0.013	0.000	0.000	0.000
17	A	17	ASP	-1	-0.813	-0.868	9.981	1.070	1.070	0.000	0.000	0.000
18	A	18	THR	0	0.002	-0.008	13.206	-0.024	-0.024	0.000	0.000	0.000
19	A	19	CYS	0	-0.055	0.008	11.340	0.075	0.075	0.000	0.000	0.000
20	A	21	SER	0	-0.010	-0.006	11.813	-0.175	-0.175	0.000	0.000	0.000
21	A	22	PRO	0	-0.049	-0.014	15.453	0.046	0.046	0.000	0.000	0.000
22	A	23	GLU	-1	-0.913	-0.948	18.445	0.211	0.211	0.000	0.000	0.000
23	A	24	TYR	0	-0.081	-0.045	20.835	-0.043	-0.043	0.000	0.000	0.000
24	A	25	GLY	0	0.015	-0.011	21.911	-0.001	-0.001	0.000	0.000	0.000
25	A	26	LEU	0	0.055	0.058	22.934	-0.021	-0.021	0.000	0.000	0.000
26	A	27	VAL	0	-0.001	-0.006	22.799	0.014	0.014	0.000	0.000	0.000
27	A	28	VAL	0	0.004	0.008	26.157	-0.016	-0.016	0.000	0.000	0.000
28	A	29	LEU	0	0.002	0.001	27.545	0.012	0.012	0.000	0.000	0.000
29	A	30	ASN	0	-0.021	-0.015	29.854	-0.012	-0.012	0.000	0.000	0.000
30	A	31	MET	0	0.056	0.018	32.645	0.006	0.006	0.000	0.000	0.000
31	A	32	GLN	0	0.029	0.020	35.194	0.000	0.000	0.000	0.000	0.000
32	A	33	TRP	0	-0.086	-0.046	38.845	-0.001	-0.001	0.000	0.000	0.000
33	A	34	ALA	0	0.056	0.026	41.787	0.000	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.030	-0.039	43.539	0.001	0.001	0.000	0.000	0.000
35	A	36	GLY	0	0.014	0.025	46.410	0.002	0.002	0.000	0.000	0.000
36	A	37	TYR	0	-0.055	-0.020	41.186	0.003	0.003	0.000	0.000	0.000
37	A	38	GLY	0	0.071	0.034	39.551	-0.002	-0.002	0.000	0.000	0.000
38	A	39	PRO	0	-0.033	-0.014	37.825	-0.002	-0.002	0.000	0.000	0.000
39	A	40	ASP	-1	-0.882	-0.943	41.000	0.014	0.014	0.000	0.000	0.000
40	A	41	ASN	0	-0.039	-0.021	39.495	0.001	0.001	0.000	0.000	0.000
41	A	42	ALA	0	-0.033	-0.021	36.581	-0.003	-0.003	0.000	0.000	0.000
42	A	43	PHE	0	0.079	0.061	36.365	0.002	0.002	0.000	0.000	0.000
43	A	44	THR	0	-0.011	-0.005	35.540	-0.001	-0.001	0.000	0.000	0.000
44	A	45	LEU	0	-0.071	-0.046	29.075	-0.004	-0.004	0.000	0.000	0.000
45	A	46	HIS	0	-0.038	0.007	33.634	0.000	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.009	-0.029	30.687	0.008	0.008	0.000	0.000	0.000
47	A	48	LEU	0	-0.018	0.021	23.485	-0.011	-0.011	0.000	0.000	0.000
48	A	49	TRP	0	-0.058	-0.052	27.464	0.012	0.012	0.000	0.000	0.000
49	A	50	PRO	0	0.009	0.015	24.227	-0.013	-0.013	0.000	0.000	0.000
50	A	51	ASP	-1	-0.793	-0.905	26.262	0.079	0.079	0.000	0.000	0.000
51	A	52	LYS	1	0.925	0.949	26.569	-0.113	-0.113	0.000	0.000	0.000
52	A	54	SER	0	-0.054	-0.015	27.925	-0.007	-0.007	0.000	0.000	0.000
53	A	55	GLY	0	0.048	0.004	30.516	-0.005	-0.005	0.000	0.000	0.000
54	A	56	ALA	0	-0.092	-0.026	32.188	0.002	0.002	0.000	0.000	0.000
55	A	57	TYR	0	-0.013	-0.007	31.311	0.004	0.004	0.000	0.000	0.000
56	A	58	ALA	0	0.063	0.039	28.330	0.002	0.002	0.000	0.000	0.000
57	A	59	PRO	0	-0.036	-0.033	29.132	-0.009	-0.009	0.000	0.000	0.000
58	A	60	SER	0	0.003	0.006	31.944	0.005	0.005	0.000	0.000	0.000
59	A	61	GLY	0	-0.059	-0.029	33.836	-0.003	-0.003	0.000	0.000	0.000
60	A	62	GLY	0	0.013	0.004	29.673	0.007	0.007	0.000	0.000	0.000
61	A	63	CYS	0	-0.136	-0.048	23.429	0.005	0.005	0.000	0.000	0.000
62	A	64	ASP	-1	-0.736	-0.875	24.078	0.304	0.304	0.000	0.000	0.000
63	A	65	SER	0	-0.028	-0.021	26.925	-0.008	-0.008	0.000	0.000	0.000
64	A	66	ASN	0	-0.069	-0.031	26.791	-0.021	-0.021	0.000	0.000	0.000
65	A	67	ARG	1	0.865	0.929	21.104	-0.337	-0.337	0.000	0.000	0.000
66	A	68	ALA	0	-0.010	0.021	26.851	-0.008	-0.008	0.000	0.000	0.000
67	A	69	SER	0	0.005	-0.008	29.777	-0.001	-0.001	0.000	0.000	0.000
68	A	70	SER	0	0.004	-0.001	31.698	-0.006	-0.006	0.000	0.000	0.000
69	A	71	SER	0	-0.043	-0.024	33.203	-0.010	-0.010	0.000	0.000	0.000
70	A	72	ILE	0	0.082	0.056	28.391	0.003	0.003	0.000	0.000	0.000
71	A	73	ALA	0	0.013	-0.002	31.026	0.001	0.001	0.000	0.000	0.000
72	A	74	SER	0	-0.074	-0.042	32.979	-0.001	-0.001	0.000	0.000	0.000
73	A	75	VAL	0	0.074	0.051	27.037	0.000	0.000	0.000	0.000	0.000
74	A	76	ILE	0	0.039	0.012	27.219	0.005	0.005	0.000	0.000	0.000
75	A	77	LYS	1	0.851	0.941	28.851	-0.099	-0.099	0.000	0.000	0.000
76	A	78	SER	0	-0.070	-0.041	29.999	-0.001	-0.001	0.000	0.000	0.000
77	A	79	LYS	1	0.840	0.935	20.681	-0.320	-0.320	0.000	0.000	0.000
78	A	80	ASP	-1	-0.851	-0.947	25.136	0.124	0.124	0.000	0.000	0.000
79	A	81	SER	0	0.031	0.027	27.272	-0.009	-0.009	0.000	0.000	0.000
80	A	82	SER	0	-0.006	-0.008	27.958	-0.014	-0.014	0.000	0.000	0.000
81	A	83	LEU	0	0.051	0.054	24.828	-0.012	-0.012	0.000	0.000	0.000
82	A	84	TYR	0	-0.008	-0.037	28.309	-0.008	-0.008	0.000	0.000	0.000
83	A	85	ASN	0	-0.013	-0.022	31.417	-0.006	-0.006	0.000	0.000	0.000
84	A	86	SER	0	-0.019	-0.009	30.129	-0.010	-0.010	0.000	0.000	0.000
85	A	87	MET	0	0.027	0.016	29.651	-0.004	-0.004	0.000	0.000	0.000
86	A	88	LEU	0	-0.062	-0.017	32.689	-0.004	-0.004	0.000	0.000	0.000
87	A	89	THR	0	-0.049	-0.010	35.364	-0.006	-0.006	0.000	0.000	0.000
88	A	90	TYR	0	0.005	-0.028	32.715	-0.007	-0.007	0.000	0.000	0.000
89	A	91	TRP	0	0.016	0.017	27.741	-0.001	-0.001	0.000	0.000	0.000
90	A	92	PRO	0	-0.014	0.002	34.360	0.006	0.006	0.000	0.000	0.000
91	A	93	SER	0	0.006	0.014	37.899	-0.002	-0.002	0.000	0.000	0.000
92	A	94	ASN	0	-0.004	-0.016	39.394	-0.002	-0.002	0.000	0.000	0.000
93	A	95	GLN	0	-0.018	-0.030	42.186	-0.001	-0.001	0.000	0.000	0.000
94	A	96	GLY	0	-0.020	0.012	43.398	0.001	0.001	0.000	0.000	0.000
95	A	97	ASN	0	0.001	-0.020	40.535	0.005	0.005	0.000	0.000	0.000
96	A	98	ASN	0	0.089	0.042	36.716	0.000	0.000	0.000	0.000	0.000
97	A	99	ASN	0	0.016	0.014	35.379	0.009	0.009	0.000	0.000	0.000
98	A	100	VAL	0	-0.014	-0.002	35.739	0.007	0.007	0.000	0.000	0.000
99	A	101	PHE	0	0.009	0.024	36.236	0.005	0.005	0.000	0.000	0.000
100	A	102	TRP	0	0.026	-0.020	31.684	0.007	0.007	0.000	0.000	0.000
101	A	103	SER	0	0.009	-0.002	31.518	0.012	0.012	0.000	0.000	0.000
102	A	104	HIS	0	0.014	0.024	32.184	0.013	0.013	0.000	0.000	0.000
103	A	105	GLU	-1	-0.772	-0.900	30.557	0.096	0.096	0.000	0.000	0.000
104	A	106	TRP	0	0.011	0.004	22.365	-0.006	-0.006	0.000	0.000	0.000
105	A	107	SER	0	-0.008	-0.027	27.831	0.013	0.013	0.000	0.000	0.000
106	A	108	LYS	1	0.846	0.935	29.678	-0.104	-0.104	0.000	0.000	0.000
107	A	109	HIS	1	0.850	0.933	28.097	-0.105	-0.105	0.000	0.000	0.000
108	A	110	GLY	0	0.064	0.031	24.791	0.005	0.005	0.000	0.000	0.000
109	A	111	THR	0	-0.040	-0.021	23.345	0.016	0.016	0.000	0.000	0.000
110	A	113	VAL	0	-0.008	-0.001	18.922	-0.015	-0.015	0.000	0.000	0.000
111	A	114	SER	0	-0.009	-0.032	17.135	-0.002	-0.002	0.000	0.000	0.000
112	A	115	THR	0	-0.006	0.000	14.276	0.053	0.053	0.000	0.000	0.000
113	A	116	TYR	0	-0.038	-0.025	14.564	0.033	0.033	0.000	0.000	0.000
114	A	117	ASP	-1	-0.859	-0.927	16.684	0.473	0.473	0.000	0.000	0.000
115	A	118	PRO	0	0.013	-0.024	15.898	0.067	0.067	0.000	0.000	0.000
116	A	119	ASP	-1	-0.925	-0.948	15.157	0.719	0.719	0.000	0.000	0.000
117	A	121	TYR	0	-0.098	-0.054	10.668	0.165	0.165	0.000	0.000	0.000
118	A	122	ASP	-1	-0.924	-0.951	8.533	1.562	1.562	0.000	0.000	0.000
119	A	123	ASN	0	-0.120	-0.095	10.691	-0.183	-0.183	0.000	0.000	0.000
120	A	124	TYR	0	-0.008	-0.003	13.820	-0.101	-0.101	0.000	0.000	0.000
121	A	125	GLU	-1	-0.899	-0.922	16.481	0.309	0.309	0.000	0.000	0.000
122	A	126	GLU	-1	-0.927	-0.982	19.940	0.254	0.254	0.000	0.000	0.000
123	A	127	GLY	0	-0.008	-0.016	22.666	-0.024	-0.024	0.000	0.000	0.000
124	A	128	GLU	-1	-0.876	-0.956	15.666	0.518	0.518	0.000	0.000	0.000
125	A	129	ASP	-1	-0.725	-0.824	18.821	0.316	0.316	0.000	0.000	0.000
126	A	130	ILE	0	-0.044	-0.021	19.721	-0.035	-0.035	0.000	0.000	0.000
127	A	131	VAL	0	0.007	-0.006	21.638	-0.030	-0.030	0.000	0.000	0.000
128	A	132	ASP	-1	-0.794	-0.881	16.120	0.308	0.308	0.000	0.000	0.000
129	A	133	TYR	0	-0.028	-0.010	19.782	-0.036	-0.036	0.000	0.000	0.000
130	A	134	PHE	0	-0.051	-0.041	22.102	-0.027	-0.027	0.000	0.000	0.000
131	A	135	GLN	0	-0.022	-0.026	21.589	-0.014	-0.014	0.000	0.000	0.000
132	A	136	LYS	1	0.861	0.936	17.415	-0.069	-0.069	0.000	0.000	0.000
133	A	137	ALA	0	0.017	-0.004	22.041	-0.023	-0.023	0.000	0.000	0.000
134	A	138	MET	0	-0.062	-0.025	25.593	-0.018	-0.018	0.000	0.000	0.000
135	A	139	ASP	-1	-0.856	-0.913	21.898	0.042	0.042	0.000	0.000	0.000
136	A	140	LEU	0	-0.013	-0.003	22.940	-0.018	-0.018	0.000	0.000	0.000
137	A	141	ARG	1	0.923	0.965	26.132	-0.039	-0.039	0.000	0.000	0.000
138	A	142	SER	0	-0.078	-0.042	27.964	-0.004	-0.004	0.000	0.000	0.000
139	A	143	GLN	0	-0.036	0.003	23.516	0.001	0.001	0.000	0.000	0.000
140	A	144	TYR	0	-0.038	-0.029	25.019	-0.012	-0.012	0.000	0.000	0.000
141	A	145	ASN	0	0.029	0.012	30.376	0.008	0.008	0.000	0.000	0.000
142	A	146	VAL	0	0.063	0.029	33.684	-0.005	-0.005	0.000	0.000	0.000
143	A	147	TYR	0	0.049	0.030	36.372	-0.001	-0.001	0.000	0.000	0.000
144	A	148	LYS	1	0.861	0.945	35.950	0.034	0.034	0.000	0.000	0.000
145	A	149	ALA	0	0.040	0.019	36.387	-0.003	-0.003	0.000	0.000	0.000
146	A	150	PHE	0	-0.005	0.013	38.301	-0.002	-0.002	0.000	0.000	0.000
147	A	151	SER	0	0.014	0.000	41.253	-0.002	-0.002	0.000	0.000	0.000
148	A	152	SER	0	-0.068	-0.026	40.316	-0.001	-0.001	0.000	0.000	0.000
149	A	153	ASN	0	-0.101	-0.061	40.604	-0.005	-0.005	0.000	0.000	0.000
150	A	154	GLY	0	-0.001	0.007	44.366	0.001	0.001	0.000	0.000	0.000
151	A	155	ILE	0	-0.016	0.004	44.351	0.002	0.002	0.000	0.000	0.000
152	A	156	THR	0	0.000	-0.018	44.813	-0.001	-0.001	0.000	0.000	0.000
153	A	157	PRO	0	-0.018	-0.013	45.133	0.001	0.001	0.000	0.000	0.000
154	A	158	GLY	0	-0.053	-0.019	47.787	-0.001	-0.001	0.000	0.000	0.000
155	A	159	GLY	0	0.006	0.008	50.995	-0.001	-0.001	0.000	0.000	0.000
156	A	160	THR	0	-0.035	-0.020	51.494	0.002	0.002	0.000	0.000	0.000
157	A	161	TYR	0	0.011	0.006	48.703	-0.002	-0.002	0.000	0.000	0.000
158	A	162	THR	0	0.010	0.006	49.870	0.001	0.001	0.000	0.000	0.000
159	A	163	ALA	0	0.040	-0.013	46.768	-0.001	-0.001	0.000	0.000	0.000
160	A	164	THR	0	-0.030	-0.014	45.608	-0.001	-0.001	0.000	0.000	0.000
161	A	165	GLU	-1	-0.865	-0.932	45.980	-0.013	-0.013	0.000	0.000	0.000
162	A	166	MET	0	0.012	0.014	43.670	-0.002	-0.002	0.000	0.000	0.000
163	A	167	GLN	0	0.030	0.004	39.390	-0.003	-0.003	0.000	0.000	0.000
164	A	168	SER	0	-0.007	0.005	40.779	-0.004	-0.004	0.000	0.000	0.000
165	A	169	ALA	0	-0.001	0.019	41.189	-0.004	-0.004	0.000	0.000	0.000
166	A	170	ILE	0	-0.009	0.003	36.067	-0.003	-0.003	0.000	0.000	0.000
167	A	171	GLU	-1	-0.804	-0.895	36.535	-0.030	-0.030	0.000	0.000	0.000
168	A	172	SER	0	-0.092	-0.058	36.709	-0.006	-0.006	0.000	0.000	0.000
169	A	173	TYR	0	-0.038	-0.006	33.570	-0.006	-0.006	0.000	0.000	0.000
170	A	174	PHE	0	-0.035	-0.040	31.162	-0.004	-0.004	0.000	0.000	0.000
171	A	175	GLY	0	-0.019	0.008	31.803	-0.006	-0.006	0.000	0.000	0.000
172	A	176	ALA	0	-0.017	-0.012	32.087	-0.003	-0.003	0.000	0.000	0.000
173	A	177	LYS	1	0.796	0.885	34.213	0.027	0.027	0.000	0.000	0.000
174	A	178	ALA	0	0.035	0.018	34.988	0.002	0.002	0.000	0.000	0.000
175	A	179	LYS	1	0.817	0.909	36.411	-0.026	-0.026	0.000	0.000	0.000
176	A	180	ILE	0	0.004	-0.013	38.279	0.003	0.003	0.000	0.000	0.000
177	A	181	ASP	-1	-0.770	-0.865	40.428	0.023	0.023	0.000	0.000	0.000
178	A	182	CYS	0	-0.050	-0.001	43.029	-0.002	-0.002	0.000	0.000	0.000
179	A	183	SER	0	0.027	0.021	46.323	0.003	0.003	0.000	0.000	0.000
180	A	184	SER	0	-0.076	-0.056	48.524	-0.001	-0.001	0.000	0.000	0.000
181	A	185	GLY	0	0.037	0.025	50.981	-0.001	-0.001	0.000	0.000	0.000
182	A	186	THR	0	0.023	0.027	48.468	-0.002	-0.002	0.000	0.000	0.000
183	A	187	LEU	0	-0.018	-0.027	42.143	0.001	0.001	0.000	0.000	0.000
184	A	188	SER	0	-0.042	-0.034	43.107	0.000	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.848	-0.917	38.619	0.037	0.037	0.000	0.000	0.000
186	A	190	VAL	0	0.002	0.001	36.238	-0.004	-0.004	0.000	0.000	0.000
187	A	191	ALA	0	-0.028	-0.003	33.758	0.004	0.004	0.000	0.000	0.000
188	A	192	LEU	0	0.005	0.004	30.666	-0.007	-0.007	0.000	0.000	0.000
189	A	193	TYR	0	0.051	0.021	29.603	0.009	0.009	0.000	0.000	0.000
190	A	194	PHE	0	-0.022	-0.019	24.496	-0.011	-0.011	0.000	0.000	0.000
191	A	195	TYR	0	0.025	0.020	22.932	0.015	0.015	0.000	0.000	0.000
192	A	196	VAL	0	0.016	0.010	17.185	-0.009	-0.009	0.000	0.000	0.000
193	A	197	ARG	1	0.938	0.974	16.753	0.186	0.186	0.000	0.000	0.000
194	A	198	GLY	0	-0.028	-0.014	13.357	-0.026	-0.026	0.000	0.000	0.000
195	A	199	ARG	1	0.903	0.951	10.894	-0.356	-0.356	0.000	0.000	0.000
196	A	200	ASP	-1	-0.812	-0.909	13.346	0.154	0.154	0.000	0.000	0.000
197	A	201	THR	0	0.014	0.019	15.688	-0.013	-0.013	0.000	0.000	0.000
198	A	202	TYR	0	-0.005	-0.008	18.083	0.002	0.002	0.000	0.000	0.000
199	A	203	VAL	0	-0.047	-0.025	21.131	-0.022	-0.022	0.000	0.000	0.000
200	A	204	ILE	0	-0.003	0.004	23.773	0.012	0.012	0.000	0.000	0.000
201	A	205	THR	0	-0.004	-0.010	27.441	-0.013	-0.013	0.000	0.000	0.000
202	A	206	ASP	-1	-0.886	-0.939	29.734	-0.025	-0.025	0.000	0.000	0.000
203	A	207	ALA	0	-0.019	0.003	33.041	0.005	0.005	0.000	0.000	0.000
204	A	208	LEU	0	-0.045	-0.015	32.139	-0.002	-0.002	0.000	0.000	0.000
205	A	209	SER	0	-0.036	-0.041	35.940	0.002	0.002	0.000	0.000	0.000
206	A	210	THR	0	0.061	0.032	38.590	0.000	0.000	0.000	0.000	0.000
207	A	211	GLY	0	-0.052	-0.008	41.039	0.000	0.000	0.000	0.000	0.000
208	A	212	SER	0	-0.020	-0.031	42.308	-0.002	-0.002	0.000	0.000	0.000
209	A	214	SER	0	-0.002	-0.016	46.757	-0.002	-0.002	0.000	0.000	0.000
210	A	215	GLY	0	-0.006	0.004	49.606	0.001	0.001	0.000	0.000	0.000
211	A	216	ASP	-1	-0.947	-0.972	51.064	-0.002	-0.002	0.000	0.000	0.000
212	A	217	VAL	0	-0.008	-0.009	46.926	0.002	0.002	0.000	0.000	0.000
213	A	218	GLU	-1	-0.947	-0.965	50.375	0.009	0.009	0.000	0.000	0.000
214	A	219	TYR	0	0.030	0.018	42.854	0.003	0.003	0.000	0.000	0.000
215	A	220	PRO	0	0.048	0.024	47.518	-0.001	-0.001	0.000	0.000	0.000
216	A	221	THR	0	0.046	0.015	47.640	-0.001	-0.001	0.000	0.000	0.000
217	A	222	LYS	1	0.770	0.887	40.582	-0.020	-0.020	0.000	0.000	0.000

Top

Graph

Manual

About

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