FMO DATABASE

FMODB ID: LNGQ9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2554039.453552
FMO2-HF: Nuclear repulsion	2466508.058607
FMO2-HF: Total energy	-87531.394945
FMO2-MP2: Total energy	-87777.663692

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.
6.15	7.539	-0.014	-0.743	-0.632	0.001

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 : -0.005 / q_NPA : -0.019

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	3	CYS	0	0.050	0.036	3.914	1.350	2.739	-0.014	-0.743	-0.632	0.001
4	A	4	SER	0	-0.003	-0.018	7.410	-0.417	-0.417	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.015	-0.010	9.751	0.120	0.120	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.060	-0.028	11.978	0.034	0.034	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.018	0.007	13.843	0.032	0.032	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.002	0.007	15.541	0.022	0.022	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.046	0.019	18.920	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	CYS	0	-0.058	-0.039	20.065	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.034	0.009	20.509	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.012	-0.025	21.031	0.027	0.027	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.052	-0.021	17.365	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.019	0.002	16.180	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.024	-0.030	11.814	0.109	0.109	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.001	-0.021	14.046	0.019	0.019	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.827	-0.891	9.780	1.346	1.346	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.015	0.005	12.765	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.077	-0.015	11.040	0.058	0.058	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.027	-0.011	11.444	-0.215	-0.215	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.004	0.013	15.088	0.031	0.031	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.861	-0.932	18.121	0.235	0.235	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.082	-0.035	20.493	-0.054	-0.054	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.034	0.015	21.583	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.013	0.022	22.461	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.005	-0.008	22.817	0.016	0.016	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.002	0.009	26.225	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.011	0.002	27.285	0.013	0.013	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.010	-0.005	29.721	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	31	MET	0	0.023	0.005	32.105	0.007	0.007	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.013	-0.002	35.013	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	33	TRP	0	-0.052	-0.044	38.727	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.038	0.026	41.731	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.042	0.003	43.689	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	GLY	0	-0.013	-0.003	46.229	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.066	-0.021	40.875	0.003	0.003	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.078	0.037	39.171	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.020	-0.013	38.001	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.808	-0.884	40.978	0.031	0.031	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.040	-0.015	39.091	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.015	-0.011	36.258	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	PHE	0	0.062	0.038	36.092	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.016	0.004	35.453	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.037	-0.024	28.799	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	46	HIS	0	-0.053	-0.017	33.301	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.013	-0.018	30.265	0.008	0.008	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.013	0.010	23.163	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	49	TRP	0	-0.050	-0.032	26.982	0.014	0.014	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.014	0.025	24.044	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.800	-0.922	26.043	0.127	0.127	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.871	0.912	24.811	-0.192	-0.192	0.000	0.000	0.000	0.000
52	A	54	SER	0	-0.032	-0.007	27.560	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.036	0.010	30.554	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.092	-0.030	31.963	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	TYR	0	-0.007	-0.011	30.968	0.006	0.006	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.044	0.029	28.127	0.004	0.004	0.000	0.000	0.000	0.000
57	A	59	PRO	0	-0.027	-0.016	28.710	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	60	SER	0	0.009	0.004	31.659	0.008	0.008	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.049	-0.028	33.480	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.014	0.002	29.460	0.004	0.004	0.000	0.000	0.000	0.000
61	A	63	CYS	0	-0.095	-0.044	23.644	0.001	0.001	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.721	-0.853	24.268	0.343	0.343	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.035	-0.028	26.619	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	66	ASN	0	-0.093	-0.046	26.419	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.820	0.905	20.735	-0.416	-0.416	0.000	0.000	0.000	0.000
66	A	68	ALA	0	-0.008	0.019	26.801	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	69	SER	0	0.005	-0.005	29.702	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	SER	0	0.000	-0.009	31.683	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	71	SER	0	-0.018	-0.007	33.051	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	72	ILE	0	0.092	0.067	28.165	0.002	0.002	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.010	-0.012	30.823	0.001	0.001	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.088	-0.047	33.071	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.080	0.049	26.676	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	76	ILE	0	0.053	0.026	26.831	0.005	0.005	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.840	0.928	28.384	-0.118	-0.118	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.077	-0.045	29.683	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.798	0.903	20.715	-0.358	-0.358	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.743	-0.864	25.011	0.146	0.146	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.010	-0.004	27.072	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.032	-0.035	27.571	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.020	0.031	24.547	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	84	TYR	0	0.038	0.011	28.180	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	85	ASN	0	-0.017	-0.027	31.207	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	86	SER	0	-0.011	-0.015	29.931	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	87	MET	0	0.010	0.001	29.266	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.076	-0.033	32.400	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.061	-0.012	34.978	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.010	-0.028	32.633	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	91	TRP	0	0.003	0.007	27.410	0.002	0.002	0.000	0.000	0.000	0.000
90	A	92	PRO	0	-0.014	0.014	34.087	0.006	0.006	0.000	0.000	0.000	0.000
91	A	93	SER	0	0.009	-0.006	37.550	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	94	ASN	0	0.015	-0.003	39.270	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	95	GLN	0	-0.035	-0.020	42.112	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.009	0.018	43.057	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	ASN	0	-0.031	-0.024	40.189	0.006	0.006	0.000	0.000	0.000	0.000
96	A	98	ASN	0	0.084	0.030	36.367	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	ASN	0	0.010	0.006	35.196	0.012	0.012	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.004	0.012	35.296	0.009	0.009	0.000	0.000	0.000	0.000
99	A	101	PHE	0	0.004	0.017	35.963	0.007	0.007	0.000	0.000	0.000	0.000
100	A	102	TRP	0	0.046	-0.004	31.410	0.008	0.008	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.016	-0.017	31.255	0.015	0.015	0.000	0.000	0.000	0.000
102	A	104	HIS	0	0.037	0.044	32.075	0.014	0.014	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.756	-0.882	30.733	0.132	0.132	0.000	0.000	0.000	0.000
104	A	106	TRP	0	-0.005	-0.020	22.282	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.006	-0.023	27.751	0.016	0.016	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.856	0.933	29.435	-0.131	-0.131	0.000	0.000	0.000	0.000
107	A	109	HIS	1	0.799	0.908	27.608	-0.154	-0.154	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.068	0.038	24.211	0.011	0.011	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.036	-0.027	23.049	0.024	0.024	0.000	0.000	0.000	0.000
110	A	113	VAL	0	-0.022	-0.008	18.955	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	114	SER	0	-0.003	-0.019	17.103	0.003	0.003	0.000	0.000	0.000	0.000
112	A	115	THR	0	-0.022	-0.006	14.299	0.051	0.051	0.000	0.000	0.000	0.000
113	A	116	TYR	0	-0.054	-0.023	14.522	0.036	0.036	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.823	-0.924	16.675	0.492	0.492	0.000	0.000	0.000	0.000
115	A	118	PRO	0	0.000	-0.012	15.677	0.094	0.094	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.895	-0.938	14.427	0.819	0.819	0.000	0.000	0.000	0.000
117	A	121	TYR	0	-0.087	-0.070	10.674	0.158	0.158	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.906	-0.943	8.574	1.606	1.606	0.000	0.000	0.000	0.000
119	A	123	ASN	0	-0.116	-0.085	10.722	-0.247	-0.247	0.000	0.000	0.000	0.000
120	A	124	TYR	0	-0.016	-0.010	13.793	-0.134	-0.134	0.000	0.000	0.000	0.000
121	A	125	GLU	-1	-0.861	-0.910	16.186	0.311	0.311	0.000	0.000	0.000	0.000
122	A	126	GLU	-1	-0.956	-0.983	19.617	0.279	0.279	0.000	0.000	0.000	0.000
123	A	127	GLY	0	0.012	-0.009	22.252	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	128	GLU	-1	-0.863	-0.942	15.437	0.595	0.595	0.000	0.000	0.000	0.000
125	A	129	ASP	-1	-0.720	-0.825	18.529	0.387	0.387	0.000	0.000	0.000	0.000
126	A	130	ILE	0	-0.052	-0.020	19.519	-0.038	-0.038	0.000	0.000	0.000	0.000
127	A	131	VAL	0	0.002	-0.006	21.022	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	132	ASP	-1	-0.765	-0.834	15.681	0.437	0.437	0.000	0.000	0.000	0.000
129	A	133	TYR	0	-0.028	-0.029	19.309	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	134	PHE	0	-0.049	-0.044	21.782	-0.032	-0.032	0.000	0.000	0.000	0.000
131	A	135	GLN	0	-0.024	-0.026	21.405	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	136	LYS	1	0.891	0.954	17.348	-0.167	-0.167	0.000	0.000	0.000	0.000
133	A	137	ALA	0	0.006	-0.003	21.914	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	138	MET	0	-0.037	-0.014	25.348	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	139	ASP	-1	-0.838	-0.896	21.480	0.103	0.103	0.000	0.000	0.000	0.000
136	A	140	LEU	0	-0.014	-0.005	22.768	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	141	ARG	1	0.908	0.954	25.893	-0.079	-0.079	0.000	0.000	0.000	0.000
138	A	142	SER	0	-0.107	-0.062	27.763	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	143	GLN	0	-0.056	-0.026	23.174	0.002	0.002	0.000	0.000	0.000	0.000
140	A	144	TYR	0	-0.017	-0.014	24.716	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	145	ASN	0	0.026	0.008	30.313	0.005	0.005	0.000	0.000	0.000	0.000
142	A	146	VAL	0	0.074	0.031	33.559	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	147	TYR	0	0.046	0.035	36.295	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	148	LYS	1	0.854	0.940	35.673	0.009	0.009	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.024	0.025	36.231	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	150	PHE	0	-0.003	0.009	38.167	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	151	SER	0	0.008	-0.013	40.926	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	152	SER	0	-0.087	-0.053	39.894	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	153	ASN	0	-0.085	-0.044	40.536	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	154	GLY	0	-0.006	0.004	44.161	0.000	0.000	0.000	0.000	0.000	0.000
151	A	155	ILE	0	-0.015	0.015	44.448	0.002	0.002	0.000	0.000	0.000	0.000
152	A	156	THR	0	0.000	-0.020	44.798	0.000	0.000	0.000	0.000	0.000	0.000
153	A	157	PRO	0	-0.024	-0.004	44.827	0.000	0.000	0.000	0.000	0.000	0.000
154	A	158	GLY	0	-0.053	-0.022	47.542	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	159	GLY	0	-0.009	0.002	50.703	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	160	THR	0	-0.033	-0.022	51.392	0.002	0.002	0.000	0.000	0.000	0.000
157	A	161	TYR	0	0.012	0.005	48.701	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	162	THR	0	-0.007	0.012	49.787	0.002	0.002	0.000	0.000	0.000	0.000
159	A	163	ALA	0	0.051	0.004	46.541	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	164	THR	0	-0.048	-0.023	45.561	0.000	0.000	0.000	0.000	0.000	0.000
161	A	165	GLU	-1	-0.836	-0.913	45.776	0.003	0.003	0.000	0.000	0.000	0.000
162	A	166	MET	0	0.008	0.006	43.689	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	167	GLN	0	0.026	0.001	39.260	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	168	SER	0	-0.006	-0.013	40.559	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	169	ALA	0	-0.017	0.013	41.154	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	170	ILE	0	-0.017	-0.009	35.902	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	171	GLU	-1	-0.807	-0.893	36.267	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	172	SER	0	-0.071	-0.051	36.599	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	173	TYR	0	-0.027	0.003	33.351	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	174	PHE	0	-0.033	-0.032	31.003	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	175	GLY	0	-0.012	0.006	31.645	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	176	ALA	0	-0.010	-0.003	32.036	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	177	LYS	1	0.788	0.881	34.062	0.003	0.003	0.000	0.000	0.000	0.000
174	A	178	ALA	0	0.017	0.004	34.807	0.004	0.004	0.000	0.000	0.000	0.000
175	A	179	LYS	1	0.836	0.930	36.137	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	180	ILE	0	0.016	-0.005	38.051	0.002	0.002	0.000	0.000	0.000	0.000
177	A	181	ASP	-1	-0.765	-0.866	40.410	0.046	0.046	0.000	0.000	0.000	0.000
178	A	182	CYS	0	-0.038	0.004	42.951	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	183	SER	0	0.009	0.019	46.342	0.001	0.001	0.000	0.000	0.000	0.000
180	A	184	SER	0	-0.029	-0.034	48.261	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	185	GLY	0	0.035	0.028	50.289	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	186	THR	0	-0.026	-0.014	48.203	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	187	LEU	0	-0.025	-0.029	42.215	0.002	0.002	0.000	0.000	0.000	0.000
184	A	188	SER	0	-0.087	-0.056	43.199	0.000	0.000	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.848	-0.912	38.827	0.062	0.062	0.000	0.000	0.000	0.000
186	A	190	VAL	0	0.007	-0.001	36.088	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	191	ALA	0	-0.015	0.001	33.674	0.006	0.006	0.000	0.000	0.000	0.000
188	A	192	LEU	0	0.008	0.019	30.744	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	193	TYR	0	0.045	0.007	29.498	0.010	0.010	0.000	0.000	0.000	0.000
190	A	194	PHE	0	-0.017	-0.009	24.427	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	195	TYR	0	0.023	0.023	22.683	0.016	0.016	0.000	0.000	0.000	0.000
192	A	196	VAL	0	0.013	-0.001	17.161	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	197	ARG	1	0.929	0.977	16.517	0.103	0.103	0.000	0.000	0.000	0.000
194	A	198	GLY	0	-0.002	-0.004	12.925	-0.032	-0.032	0.000	0.000	0.000	0.000
195	A	199	ARG	1	0.833	0.901	10.918	-0.545	-0.545	0.000	0.000	0.000	0.000
196	A	200	ASP	-1	-0.780	-0.878	13.244	0.277	0.277	0.000	0.000	0.000	0.000
197	A	201	THR	0	-0.006	-0.005	15.180	-0.041	-0.041	0.000	0.000	0.000	0.000
198	A	202	TYR	0	0.015	0.001	17.603	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	203	VAL	0	-0.066	-0.035	20.764	-0.029	-0.029	0.000	0.000	0.000	0.000
200	A	204	ILE	0	-0.006	0.010	23.449	0.013	0.013	0.000	0.000	0.000	0.000
201	A	205	THR	0	-0.018	-0.015	27.202	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	206	ASP	-1	-0.866	-0.926	29.655	0.006	0.006	0.000	0.000	0.000	0.000
203	A	207	ALA	0	-0.026	-0.011	32.934	0.006	0.006	0.000	0.000	0.000	0.000
204	A	208	LEU	0	-0.034	-0.012	31.861	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	209	SER	0	-0.031	-0.025	35.694	0.000	0.000	0.000	0.000	0.000	0.000
206	A	210	THR	0	0.067	0.031	38.343	0.001	0.001	0.000	0.000	0.000	0.000
207	A	211	GLY	0	-0.056	-0.012	40.765	0.000	0.000	0.000	0.000	0.000	0.000
208	A	212	SER	0	-0.032	-0.040	42.042	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	214	SER	0	-0.006	-0.020	46.484	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	215	GLY	0	-0.001	0.009	49.371	0.000	0.000	0.000	0.000	0.000	0.000
211	A	216	ASP	-1	-0.932	-0.965	51.234	0.011	0.011	0.000	0.000	0.000	0.000
212	A	217	VAL	0	-0.006	-0.015	46.924	0.002	0.002	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.905	-0.934	50.389	0.023	0.023	0.000	0.000	0.000	0.000
214	A	219	TYR	0	0.030	0.005	42.734	0.004	0.004	0.000	0.000	0.000	0.000
215	A	220	PRO	0	0.073	0.043	47.474	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.034	0.005	47.443	0.000	0.000	0.000	0.000	0.000	0.000
217	A	222	LYS	1	0.688	0.837	40.295	-0.040	-0.040	0.000	0.000	0.000	0.000

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