FMO DATABASE

FMODB ID: J34G9

Calculation Name: 1EL6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EL6

Chain ID: A

ChEMBL ID:

UniProt ID: P10929

Base Structure: X-ray

Registration Date: 2023-03-13

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1889172.090677
FMO2-HF: Nuclear repulsion	1810991.72042
FMO2-HF: Total energy	-78180.370257
FMO2-MP2: Total energy	-78412.520991

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:12:SER)

Summations of interaction energy for fragment #1(A:12: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.
-26.289	-21.982	15.403	-9.341	-10.37	-0.007

Interaction energy analysis for fragmet #1(A:12:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.035

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	14	LEU	0	0.081	0.017	3.805	-0.983	1.269	-0.021	-1.249	-0.983	0.004
4	A	15	ALA	0	0.039	0.046	5.519	0.645	0.645	0.000	0.000	0.000	0.000
5	A	16	ASP	-1	-0.791	-0.908	2.518	-4.297	-0.534	1.629	-2.686	-2.706	-0.028
6	A	17	PHE	0	-0.082	-0.047	2.356	-0.980	0.218	1.569	-1.017	-1.749	0.002
7	A	18	LEU	0	-0.026	0.006	6.585	0.108	0.108	0.000	0.000	0.000	0.000
8	A	19	GLY	0	0.052	0.026	9.527	0.120	0.120	0.000	0.000	0.000	0.000
9	A	20	PHE	0	-0.017	-0.003	12.507	-0.080	-0.080	0.000	0.000	0.000	0.000
10	A	21	ARG	1	0.944	0.966	14.565	0.195	0.195	0.000	0.000	0.000	0.000
11	A	22	PRO	0	0.034	0.025	17.419	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	23	LYS	1	0.968	0.986	19.442	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	24	THR	0	0.021	-0.011	22.907	0.016	0.016	0.000	0.000	0.000	0.000
14	A	25	GLY	0	-0.022	-0.019	25.634	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	26	ASP	-1	-0.833	-0.901	21.638	0.062	0.062	0.000	0.000	0.000	0.000
16	A	27	ILE	0	0.003	0.020	23.600	0.017	0.017	0.000	0.000	0.000	0.000
17	A	28	ASP	-1	-0.893	-0.947	22.754	0.071	0.071	0.000	0.000	0.000	0.000
18	A	29	VAL	0	-0.018	0.011	17.752	0.006	0.006	0.000	0.000	0.000	0.000
19	A	30	MET	0	-0.001	-0.015	20.647	0.010	0.010	0.000	0.000	0.000	0.000
20	A	31	ASN	0	-0.042	-0.012	22.971	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	32	ARG	1	0.889	0.940	22.590	-0.260	-0.260	0.000	0.000	0.000	0.000
22	A	33	GLN	0	-0.027	-0.011	17.255	0.026	0.026	0.000	0.000	0.000	0.000
23	A	34	SER	0	-0.036	-0.038	19.721	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	35	VAL	0	0.009	0.021	16.729	0.036	0.036	0.000	0.000	0.000	0.000
25	A	36	GLY	0	-0.011	-0.017	13.754	-0.051	-0.051	0.000	0.000	0.000	0.000
26	A	37	SER	0	-0.096	-0.049	13.575	0.003	0.003	0.000	0.000	0.000	0.000
27	A	38	VAL	0	-0.010	0.015	10.825	0.037	0.037	0.000	0.000	0.000	0.000
28	A	39	THR	0	0.021	0.001	9.519	0.105	0.105	0.000	0.000	0.000	0.000
29	A	40	ILE	0	0.041	-0.005	10.382	0.118	0.118	0.000	0.000	0.000	0.000
30	A	41	SER	0	0.022	0.006	6.021	0.316	0.316	0.000	0.000	0.000	0.000
31	A	42	GLN	0	0.037	0.031	5.951	1.002	1.002	0.000	0.000	0.000	0.000
32	A	43	LEU	0	0.001	0.015	7.194	0.214	0.214	0.000	0.000	0.000	0.000
33	A	44	ALA	0	-0.042	-0.016	7.779	-0.061	-0.061	0.000	0.000	0.000	0.000
34	A	45	LYS	1	0.850	0.929	1.802	-20.670	-23.576	12.226	-4.389	-4.932	0.015
35	A	46	GLY	0	0.001	0.008	6.196	-0.453	-0.453	0.000	0.000	0.000	0.000
36	A	47	PHE	0	-0.032	-0.016	7.459	-0.437	-0.437	0.000	0.000	0.000	0.000
37	A	48	TYR	0	0.000	-0.030	9.365	0.153	0.153	0.000	0.000	0.000	0.000
38	A	49	GLU	-1	-0.948	-0.954	11.779	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	50	PRO	0	-0.009	0.000	11.721	0.049	0.049	0.000	0.000	0.000	0.000
40	A	51	ASN	0	-0.019	-0.030	8.607	-0.128	-0.128	0.000	0.000	0.000	0.000
41	A	52	ILE	0	0.014	-0.006	9.571	0.072	0.072	0.000	0.000	0.000	0.000
42	A	53	GLU	-1	-0.901	-0.939	5.543	-0.687	-0.687	0.000	0.000	0.000	0.000
43	A	54	SER	0	-0.036	-0.033	8.258	0.147	0.147	0.000	0.000	0.000	0.000
44	A	55	ALA	0	0.059	0.022	10.798	0.020	0.020	0.000	0.000	0.000	0.000
45	A	56	ILE	0	-0.037	-0.020	10.626	0.026	0.026	0.000	0.000	0.000	0.000
46	A	57	ASN	0	-0.024	-0.016	8.502	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	58	ASP	-1	-0.818	-0.906	12.726	0.277	0.277	0.000	0.000	0.000	0.000
48	A	59	VAL	0	-0.005	-0.010	15.997	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	60	HIS	0	-0.049	-0.014	13.442	0.011	0.011	0.000	0.000	0.000	0.000
50	A	61	ASN	0	0.006	-0.017	15.731	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	62	PHE	0	-0.048	-0.009	18.493	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	63	SER	0	-0.097	-0.053	19.533	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	64	ILE	0	-0.034	0.004	19.238	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	65	LYS	1	0.939	0.968	22.284	-0.043	-0.043	0.000	0.000	0.000	0.000
55	A	66	ASP	-1	-0.832	-0.903	24.996	0.154	0.154	0.000	0.000	0.000	0.000
56	A	67	VAL	0	-0.036	-0.011	25.820	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	68	GLY	0	0.021	0.017	28.186	0.009	0.009	0.000	0.000	0.000	0.000
58	A	69	THR	0	-0.070	-0.054	29.099	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	70	ILE	0	-0.002	-0.002	31.597	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	71	ILE	0	-0.007	0.005	29.505	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	72	THR	0	-0.009	-0.004	34.036	0.000	0.000	0.000	0.000	0.000	0.000
62	A	73	ASN	0	-0.005	0.013	35.593	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	74	LYS	1	0.998	0.979	38.586	0.019	0.019	0.000	0.000	0.000	0.000
64	A	75	THR	0	-0.015	0.001	37.875	0.001	0.001	0.000	0.000	0.000	0.000
65	A	76	GLY	0	0.047	0.031	39.817	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	77	VAL	0	-0.024	-0.014	34.640	0.000	0.000	0.000	0.000	0.000	0.000
67	A	78	SER	0	0.031	0.017	32.540	0.004	0.004	0.000	0.000	0.000	0.000
68	A	79	PRO	0	-0.021	-0.028	30.240	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.836	-0.904	28.129	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	81	GLY	0	-0.011	0.009	25.930	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	82	VAL	0	-0.028	-0.019	27.012	0.008	0.008	0.000	0.000	0.000	0.000
72	A	83	SER	0	0.026	0.007	24.460	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	84	GLN	0	0.007	0.012	26.107	0.004	0.004	0.000	0.000	0.000	0.000
74	A	85	THR	0	-0.022	-0.008	27.836	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	86	ASP	-1	-0.736	-0.817	28.375	-0.218	-0.218	0.000	0.000	0.000	0.000
76	A	87	TYR	0	0.033	0.018	31.399	0.010	0.010	0.000	0.000	0.000	0.000
77	A	88	TRP	0	-0.042	-0.024	25.185	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	89	ALA	0	0.021	0.000	32.599	0.011	0.011	0.000	0.000	0.000	0.000
79	A	90	PHE	0	0.017	-0.005	30.935	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	91	SER	0	-0.020	-0.013	36.480	0.013	0.013	0.000	0.000	0.000	0.000
81	A	92	GLY	0	0.048	0.028	38.607	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	93	THR	0	-0.023	-0.028	40.596	0.006	0.006	0.000	0.000	0.000	0.000
83	A	94	VAL	0	-0.064	0.024	35.864	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	95	THR	0	-0.011	-0.045	37.613	0.012	0.012	0.000	0.000	0.000	0.000
85	A	96	ASP	-1	-0.804	-0.946	35.786	-0.213	-0.213	0.000	0.000	0.000	0.000
86	A	97	ASP	-1	-0.945	-0.949	38.332	-0.152	-0.152	0.000	0.000	0.000	0.000
87	A	98	SER	0	-0.068	-0.022	37.801	0.005	0.005	0.000	0.000	0.000	0.000
88	A	99	LEU	0	-0.084	-0.039	35.453	0.003	0.003	0.000	0.000	0.000	0.000
89	A	100	PRO	0	-0.010	0.010	40.090	0.005	0.005	0.000	0.000	0.000	0.000
90	A	101	PRO	0	0.011	-0.004	41.514	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	102	GLY	0	0.027	0.027	41.068	0.006	0.006	0.000	0.000	0.000	0.000
92	A	103	SER	0	-0.046	-0.044	37.795	0.001	0.001	0.000	0.000	0.000	0.000
93	A	104	PRO	0	-0.040	-0.017	33.776	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	105	ILE	0	0.008	0.001	32.076	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	106	THR	0	-0.017	-0.009	25.625	0.000	0.000	0.000	0.000	0.000	0.000
96	A	107	VAL	0	-0.008	-0.002	28.981	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	108	LEU	0	0.004	0.006	23.052	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	109	VAL	0	0.027	0.022	26.084	0.012	0.012	0.000	0.000	0.000	0.000
99	A	110	PHE	0	0.011	-0.005	24.473	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	111	GLY	0	-0.010	-0.002	21.264	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	112	LEU	0	-0.021	-0.007	21.253	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	113	PRO	0	0.004	-0.008	21.467	0.024	0.024	0.000	0.000	0.000	0.000
103	A	114	VAL	0	0.016	0.022	24.505	0.020	0.020	0.000	0.000	0.000	0.000
104	A	115	SER	0	-0.028	-0.004	28.157	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	116	ALA	0	0.021	-0.006	30.330	0.015	0.015	0.000	0.000	0.000	0.000
106	A	117	THR	0	0.047	0.014	33.622	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	118	THR	0	0.024	-0.007	36.837	0.005	0.005	0.000	0.000	0.000	0.000
108	A	119	GLY	0	0.016	0.002	39.020	0.008	0.008	0.000	0.000	0.000	0.000
109	A	120	MET	0	-0.072	-0.008	36.460	0.001	0.001	0.000	0.000	0.000	0.000
110	A	121	THR	0	0.028	0.014	40.331	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	122	ALA	0	0.055	0.020	38.459	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	123	ILE	0	0.011	0.010	38.031	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	124	GLU	-1	-0.869	-0.945	38.808	-0.123	-0.123	0.000	0.000	0.000	0.000
114	A	125	PHE	0	0.027	0.005	31.100	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	126	VAL	0	0.024	0.023	34.064	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	127	ALA	0	-0.018	-0.020	33.939	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	128	LYS	1	0.882	0.948	32.000	0.156	0.156	0.000	0.000	0.000	0.000
118	A	129	VAL	0	0.015	0.008	29.189	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	130	ARG	1	0.879	0.921	29.166	0.121	0.121	0.000	0.000	0.000	0.000
120	A	131	VAL	0	-0.016	0.002	28.247	0.003	0.003	0.000	0.000	0.000	0.000
121	A	132	ALA	0	0.054	0.035	25.415	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	133	LEU	0	-0.009	-0.007	24.610	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	134	GLN	0	-0.037	-0.018	25.097	0.000	0.000	0.000	0.000	0.000	0.000
124	A	135	GLU	-1	-0.926	-0.959	23.001	-0.234	-0.234	0.000	0.000	0.000	0.000
125	A	136	ALA	0	-0.019	-0.005	20.586	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	137	ILE	0	-0.022	-0.009	20.540	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	138	ALA	0	-0.035	-0.014	21.992	0.014	0.014	0.000	0.000	0.000	0.000
128	A	139	SER	0	-0.083	-0.021	17.296	0.000	0.000	0.000	0.000	0.000	0.000
129	A	140	PHE	0	-0.021	-0.014	16.882	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	141	THR	0	0.012	0.002	15.925	-0.060	-0.060	0.000	0.000	0.000	0.000
131	A	142	ALA	0	0.002	0.004	17.479	0.011	0.011	0.000	0.000	0.000	0.000
132	A	143	ILE	0	-0.029	-0.032	19.179	0.030	0.030	0.000	0.000	0.000	0.000
133	A	144	ASN	0	-0.015	-0.005	22.490	0.016	0.016	0.000	0.000	0.000	0.000
134	A	145	SER	0	-0.030	-0.032	24.395	0.013	0.013	0.000	0.000	0.000	0.000
135	A	146	TYR	0	0.020	0.009	27.788	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	147	LYS	1	0.923	0.972	30.412	0.112	0.112	0.000	0.000	0.000	0.000
137	A	148	ASP	-1	-0.814	-0.880	34.206	-0.126	-0.126	0.000	0.000	0.000	0.000
138	A	149	HIS	0	0.026	0.019	36.873	0.008	0.008	0.000	0.000	0.000	0.000
139	A	150	PRO	0	-0.055	-0.029	38.963	0.003	0.003	0.000	0.000	0.000	0.000
140	A	151	THR	0	-0.005	-0.021	42.254	0.004	0.004	0.000	0.000	0.000	0.000
141	A	152	ASP	-1	-0.845	-0.890	41.192	-0.117	-0.117	0.000	0.000	0.000	0.000
142	A	153	GLY	0	0.015	-0.004	40.468	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	154	SER	0	-0.104	-0.071	38.858	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	155	LYS	1	0.855	0.909	36.315	0.122	0.122	0.000	0.000	0.000	0.000
145	A	156	LEU	0	-0.025	-0.007	31.881	0.007	0.007	0.000	0.000	0.000	0.000
146	A	157	GLU	-1	-0.932	-0.966	32.849	-0.125	-0.125	0.000	0.000	0.000	0.000
147	A	158	VAL	0	-0.005	-0.007	26.751	0.001	0.001	0.000	0.000	0.000	0.000
148	A	159	THR	0	0.018	0.018	26.990	0.005	0.005	0.000	0.000	0.000	0.000
149	A	160	TYR	0	-0.043	-0.050	22.493	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	161	LEU	0	-0.011	-0.005	18.803	0.023	0.023	0.000	0.000	0.000	0.000
151	A	162	ASP	-1	-0.838	-0.873	18.709	-0.293	-0.293	0.000	0.000	0.000	0.000
152	A	163	ASN	0	-0.057	-0.046	20.694	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	164	GLN	0	-0.058	-0.030	16.694	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	165	LYN	0	-0.008	0.032	22.435	0.010	0.010	0.000	0.000	0.000	0.000
155	A	166	HIS	1	0.785	0.859	19.984	0.307	0.307	0.000	0.000	0.000	0.000
156	A	167	VAL	0	0.052	0.039	24.896	0.021	0.021	0.000	0.000	0.000	0.000
157	A	168	LEU	0	-0.039	-0.025	24.050	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	169	SER	0	-0.024	-0.012	27.354	0.022	0.022	0.000	0.000	0.000	0.000
159	A	170	THR	0	0.017	-0.004	29.416	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	171	TYR	0	-0.076	-0.038	27.952	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	172	SER	0	0.030	0.014	32.298	0.014	0.014	0.000	0.000	0.000	0.000
162	A	173	THR	0	-0.034	-0.009	29.847	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	174	TYR	0	0.060	0.028	30.506	0.000	0.000	0.000	0.000	0.000	0.000
164	A	175	GLY	0	0.015	0.025	35.037	0.009	0.009	0.000	0.000	0.000	0.000
165	A	176	ILE	0	-0.041	-0.003	34.277	0.010	0.010	0.000	0.000	0.000	0.000
166	A	177	THR	0	-0.028	-0.023	34.520	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	178	ILE	0	-0.015	-0.006	29.961	0.010	0.010	0.000	0.000	0.000	0.000
168	A	179	SER	0	-0.006	-0.012	32.527	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	180	GLN	0	0.017	-0.010	27.834	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	181	GLU	-1	-0.872	-0.923	32.009	-0.138	-0.138	0.000	0.000	0.000	0.000
171	A	182	ILE	0	-0.023	-0.007	30.056	0.001	0.001	0.000	0.000	0.000	0.000
172	A	183	ILE	0	-0.036	-0.011	32.903	0.011	0.011	0.000	0.000	0.000	0.000
173	A	184	SER	0	-0.017	-0.020	32.773	0.014	0.014	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.912	-0.965	30.731	-0.177	-0.177	0.000	0.000	0.000	0.000
175	A	186	SER	0	-0.011	-0.023	26.154	0.009	0.009	0.000	0.000	0.000	0.000
176	A	187	LYS	1	0.832	0.917	27.587	0.075	0.075	0.000	0.000	0.000	0.000
177	A	188	PRO	0	0.033	0.014	25.427	0.001	0.001	0.000	0.000	0.000	0.000
178	A	189	GLY	0	0.039	0.012	24.774	0.012	0.012	0.000	0.000	0.000	0.000
179	A	190	TYR	0	0.040	0.014	22.310	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	191	GLY	0	-0.031	-0.018	23.613	0.011	0.011	0.000	0.000	0.000	0.000
181	A	192	THR	0	0.057	0.032	25.289	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	193	TRP	0	-0.068	-0.054	27.346	0.017	0.017	0.000	0.000	0.000	0.000
183	A	194	ASN	0	0.026	0.014	31.676	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	195	LEU	0	-0.050	-0.013	35.281	0.003	0.003	0.000	0.000	0.000	0.000
185	A	196	LEU	0	-0.016	-0.013	37.779	0.001	0.001	0.000	0.000	0.000	0.000
186	A	197	GLY	0	0.031	0.017	40.344	0.001	0.001	0.000	0.000	0.000	0.000
187	A	198	ALA	0	-0.035	-0.024	42.495	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	199	GLN	0	0.009	0.012	44.597	0.003	0.003	0.000	0.000	0.000	0.000
189	A	200	THR	0	0.001	-0.003	46.568	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	201	VAL	0	-0.004	-0.013	47.183	0.003	0.003	0.000	0.000	0.000	0.000
191	A	202	THR	0	0.009	0.009	49.877	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	203	LEU	0	-0.039	-0.010	47.116	0.002	0.002	0.000	0.000	0.000	0.000
193	A	204	ASP	-1	-0.855	-0.939	50.975	0.013	0.013	0.000	0.000	0.000	0.000
194	A	205	ASN	0	-0.048	-0.010	53.253	0.000	0.000	0.000	0.000	0.000	0.000
195	A	206	GLN	0	-0.026	-0.015	50.406	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	207	GLN	0	0.026	0.009	55.420	0.002	0.002	0.000	0.000	0.000	0.000
197	A	208	THR	0	-0.032	-0.016	53.346	0.000	0.000	0.000	0.000	0.000	0.000
198	A	209	PRO	0	0.002	0.005	52.719	0.000	0.000	0.000	0.000	0.000	0.000
199	A	210	THR	0	-0.016	-0.010	46.338	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	211	VAL	0	-0.002	0.008	46.102	0.003	0.003	0.000	0.000	0.000	0.000
201	A	212	PHE	0	-0.038	-0.022	42.053	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	213	TYR	0	0.032	0.016	40.363	0.003	0.003	0.000	0.000	0.000	0.000
203	A	214	HIS	1	0.837	0.891	38.403	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	215	PHE	0	0.045	0.022	34.197	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	216	GLU	-1	-0.851	-0.937	33.476	0.061	0.061	0.000	0.000	0.000	0.000
206	A	217	ARG	1	0.824	0.920	22.501	-0.094	-0.094	0.000	0.000	0.000	0.000
207	A	218	THR	0	0.048	0.000	30.439	0.009	0.009	0.000	0.000	0.000	0.000
208	A	219	ALA	0	0.014	0.041	24.901	0.017	0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:SER)