FMO DATABASE

FMODB ID: YQKN2

Calculation Name: 1EL6-A-Xray309

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	209
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1894722.506954
FMO2-HF: Nuclear repulsion	1816391.034187
FMO2-HF: Total energy	-78331.472767
FMO2-MP2: Total energy	-78564.037889

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:11:ACE )

Summations of interaction energy for fragment #1(A:11:ACE )

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.
2.378	3.259	0.034	-0.409	-0.506	0.001

Interaction energy analysis for fragmet #1(A:11:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.006

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	13	ARG	1	0.906	0.958	3.861	1.218	1.837	-0.005	-0.296	-0.317	0.000
4	A	14	LEU	0	0.084	0.019	7.093	0.156	0.156	0.000	0.000	0.000	0.000
5	A	15	ALA	0	0.040	0.046	9.977	0.041	0.041	0.000	0.000	0.000	0.000
6	A	16	ASP	-1	-0.793	-0.907	6.642	-1.943	-1.943	0.000	0.000	0.000	0.000
7	A	17	PHE	0	-0.080	-0.046	7.073	0.084	0.084	0.000	0.000	0.000	0.000
8	A	18	LEU	0	-0.027	0.004	12.160	0.109	0.109	0.000	0.000	0.000	0.000
9	A	19	GLY	0	0.053	0.026	15.064	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	20	PHE	0	-0.018	-0.003	17.996	0.010	0.010	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.941	0.965	19.726	0.146	0.146	0.000	0.000	0.000	0.000
12	A	22	PRO	0	0.036	0.026	22.324	0.006	0.006	0.000	0.000	0.000	0.000
13	A	23	LYS	1	0.968	0.986	24.129	0.122	0.122	0.000	0.000	0.000	0.000
14	A	24	THR	0	0.019	-0.012	27.416	0.001	0.001	0.000	0.000	0.000	0.000
15	A	25	GLY	0	-0.022	-0.019	30.207	0.004	0.004	0.000	0.000	0.000	0.000
16	A	26	ASP	-1	-0.834	-0.901	25.368	-0.143	-0.143	0.000	0.000	0.000	0.000
17	A	27	ILE	0	0.002	0.020	26.836	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	28	ASP	-1	-0.891	-0.946	25.708	-0.112	-0.112	0.000	0.000	0.000	0.000
19	A	29	VAL	0	-0.017	0.012	20.264	0.003	0.003	0.000	0.000	0.000	0.000
20	A	30	MET	0	0.001	-0.014	22.242	0.007	0.007	0.000	0.000	0.000	0.000
21	A	31	ASN	0	-0.041	-0.011	24.944	0.010	0.010	0.000	0.000	0.000	0.000
22	A	32	ARG	1	0.885	0.939	24.991	0.111	0.111	0.000	0.000	0.000	0.000
23	A	33	GLN	0	-0.029	-0.014	20.030	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	34	SER	0	-0.036	-0.039	23.758	0.002	0.002	0.000	0.000	0.000	0.000
25	A	35	VAL	0	0.008	0.022	20.145	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	36	GLY	0	-0.006	-0.016	17.769	0.010	0.010	0.000	0.000	0.000	0.000
27	A	37	SER	0	-0.095	-0.048	17.878	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	38	VAL	0	-0.017	0.013	14.846	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	39	THR	0	0.025	0.002	12.467	0.021	0.021	0.000	0.000	0.000	0.000
30	A	40	ILE	0	0.039	-0.006	11.738	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	41	SER	0	0.026	0.008	8.127	0.050	0.050	0.000	0.000	0.000	0.000
32	A	42	GLN	0	0.037	0.031	8.513	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	43	LEU	0	-0.001	0.014	10.715	0.047	0.047	0.000	0.000	0.000	0.000
34	A	44	ALA	0	-0.042	-0.015	9.035	0.051	0.051	0.000	0.000	0.000	0.000
35	A	45	LYS	1	0.818	0.916	3.214	3.539	3.801	0.039	-0.113	-0.189	0.001
36	A	46	GLY	0	-0.004	0.005	9.040	0.040	0.040	0.000	0.000	0.000	0.000
37	A	47	PHE	0	-0.033	-0.017	12.124	0.032	0.032	0.000	0.000	0.000	0.000
38	A	48	TYR	0	0.000	-0.029	13.684	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	49	GLU	-1	-0.950	-0.956	16.622	-0.190	-0.190	0.000	0.000	0.000	0.000
40	A	50	PRO	0	-0.010	0.001	16.541	-0.045	-0.045	0.000	0.000	0.000	0.000
41	A	51	ASN	0	-0.020	-0.030	13.122	-0.062	-0.062	0.000	0.000	0.000	0.000
42	A	52	ILE	0	0.014	-0.007	14.433	0.014	0.014	0.000	0.000	0.000	0.000
43	A	53	GLU	-1	-0.900	-0.939	9.069	-1.083	-1.083	0.000	0.000	0.000	0.000
44	A	54	SER	0	-0.038	-0.032	12.152	0.046	0.046	0.000	0.000	0.000	0.000
45	A	55	ALA	0	0.058	0.020	14.229	0.049	0.049	0.000	0.000	0.000	0.000
46	A	56	ILE	0	-0.037	-0.019	14.249	0.046	0.046	0.000	0.000	0.000	0.000
47	A	57	ASN	0	-0.021	-0.015	10.681	0.086	0.086	0.000	0.000	0.000	0.000
48	A	58	ASP	-1	-0.816	-0.905	15.030	-0.230	-0.230	0.000	0.000	0.000	0.000
49	A	59	VAL	0	-0.010	-0.013	18.358	0.032	0.032	0.000	0.000	0.000	0.000
50	A	60	HIS	0	-0.047	-0.012	15.008	0.023	0.023	0.000	0.000	0.000	0.000
51	A	61	ASN	0	0.008	-0.014	16.788	0.040	0.040	0.000	0.000	0.000	0.000
52	A	62	PHE	0	-0.053	-0.013	19.932	0.019	0.019	0.000	0.000	0.000	0.000
53	A	63	SER	0	-0.104	-0.057	21.660	0.018	0.018	0.000	0.000	0.000	0.000
54	A	64	ILE	0	-0.024	0.010	20.277	0.013	0.013	0.000	0.000	0.000	0.000
55	A	65	LYS	1	0.929	0.962	23.473	0.089	0.089	0.000	0.000	0.000	0.000
56	A	66	ASP	-1	-0.839	-0.907	25.121	-0.075	-0.075	0.000	0.000	0.000	0.000
57	A	67	VAL	0	-0.008	0.007	25.432	0.003	0.003	0.000	0.000	0.000	0.000
58	A	68	GLY	0	0.012	0.012	27.956	0.000	0.000	0.000	0.000	0.000	0.000
59	A	69	THR	0	-0.082	-0.060	29.436	0.000	0.000	0.000	0.000	0.000	0.000
60	A	70	ILE	0	-0.003	-0.003	31.983	0.002	0.002	0.000	0.000	0.000	0.000
61	A	71	ILE	0	-0.010	0.005	30.769	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	72	THR	0	-0.011	-0.004	35.186	0.005	0.005	0.000	0.000	0.000	0.000
63	A	73	ASN	0	-0.006	0.012	36.900	0.000	0.000	0.000	0.000	0.000	0.000
64	A	74	LYS	1	0.993	0.975	40.048	0.031	0.031	0.000	0.000	0.000	0.000
65	A	75	THR	0	-0.019	-0.001	39.296	0.002	0.002	0.000	0.000	0.000	0.000
66	A	76	GLY	0	0.047	0.030	41.001	0.002	0.002	0.000	0.000	0.000	0.000
67	A	77	VAL	0	-0.029	-0.016	35.759	0.001	0.001	0.000	0.000	0.000	0.000
68	A	78	SER	0	0.035	0.019	32.972	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	79	PRO	0	-0.031	-0.032	31.162	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	80	GLU	-1	-0.826	-0.896	28.809	-0.034	-0.034	0.000	0.000	0.000	0.000
71	A	81	GLY	0	-0.005	0.011	26.851	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	82	VAL	0	-0.032	-0.020	27.904	0.005	0.005	0.000	0.000	0.000	0.000
73	A	83	SER	0	0.029	0.007	24.732	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	84	GLN	0	0.003	0.011	26.988	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	85	THR	0	-0.022	-0.008	28.403	0.002	0.002	0.000	0.000	0.000	0.000
76	A	86	ASP	-1	-0.737	-0.817	29.266	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	87	TYR	0	0.032	0.017	32.020	0.004	0.004	0.000	0.000	0.000	0.000
78	A	88	TRP	0	-0.040	-0.023	25.480	0.000	0.000	0.000	0.000	0.000	0.000
79	A	89	ALA	0	0.018	0.000	33.024	0.003	0.003	0.000	0.000	0.000	0.000
80	A	90	PHE	0	0.018	-0.005	31.250	0.000	0.000	0.000	0.000	0.000	0.000
81	A	91	SER	0	-0.023	-0.014	36.945	0.000	0.000	0.000	0.000	0.000	0.000
82	A	92	GLY	0	0.048	0.028	39.183	0.000	0.000	0.000	0.000	0.000	0.000
83	A	93	THR	0	-0.023	-0.029	40.970	0.001	0.001	0.000	0.000	0.000	0.000
84	A	94	VAL	0	-0.069	0.023	36.200	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	95	THR	0	-0.009	-0.045	38.133	0.001	0.001	0.000	0.000	0.000	0.000
86	A	96	ASP	-1	-0.801	-0.947	36.254	0.018	0.018	0.000	0.000	0.000	0.000
87	A	97	ASP	-1	-0.948	-0.949	38.881	0.009	0.009	0.000	0.000	0.000	0.000
88	A	98	SER	0	-0.066	-0.021	38.398	0.000	0.000	0.000	0.000	0.000	0.000
89	A	99	LEU	0	-0.085	-0.039	35.785	0.002	0.002	0.000	0.000	0.000	0.000
90	A	100	PRO	0	-0.010	0.010	40.473	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	101	PRO	0	0.010	-0.003	41.713	0.001	0.001	0.000	0.000	0.000	0.000
92	A	102	GLY	0	0.028	0.027	41.082	0.001	0.001	0.000	0.000	0.000	0.000
93	A	103	SER	0	-0.047	-0.045	37.936	0.003	0.003	0.000	0.000	0.000	0.000
94	A	104	PRO	0	-0.040	-0.017	33.667	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	105	ILE	0	0.008	0.000	32.245	0.001	0.001	0.000	0.000	0.000	0.000
96	A	106	THR	0	-0.018	-0.009	25.804	0.004	0.004	0.000	0.000	0.000	0.000
97	A	107	VAL	0	-0.009	-0.003	29.238	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	108	LEU	0	0.005	0.007	23.541	0.003	0.003	0.000	0.000	0.000	0.000
99	A	109	VAL	0	0.028	0.022	26.482	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	110	PHE	0	0.010	-0.004	25.142	0.000	0.000	0.000	0.000	0.000	0.000
101	A	111	GLY	0	-0.013	-0.002	21.902	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	112	LEU	0	-0.016	-0.005	21.475	0.010	0.010	0.000	0.000	0.000	0.000
103	A	113	PRO	0	0.003	-0.008	21.584	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	114	VAL	0	0.017	0.022	24.643	0.004	0.004	0.000	0.000	0.000	0.000
105	A	115	SER	0	-0.029	-0.004	28.201	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	116	ALA	0	0.020	-0.007	30.232	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	117	THR	0	0.048	0.014	33.652	0.003	0.003	0.000	0.000	0.000	0.000
108	A	118	THR	0	0.025	-0.005	36.884	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	119	GLY	0	0.016	0.002	39.246	0.001	0.001	0.000	0.000	0.000	0.000
110	A	120	MET	0	-0.076	-0.010	36.289	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	121	THR	0	0.030	0.014	40.454	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	122	ALA	0	0.054	0.021	38.743	0.001	0.001	0.000	0.000	0.000	0.000
113	A	123	ILE	0	0.014	0.011	38.197	0.001	0.001	0.000	0.000	0.000	0.000
114	A	124	GLU	-1	-0.872	-0.946	38.783	0.019	0.019	0.000	0.000	0.000	0.000
115	A	125	PHE	0	0.025	0.004	31.429	0.003	0.003	0.000	0.000	0.000	0.000
116	A	126	VAL	0	0.028	0.025	34.082	0.002	0.002	0.000	0.000	0.000	0.000
117	A	127	ALA	0	-0.018	-0.020	33.852	0.001	0.001	0.000	0.000	0.000	0.000
118	A	128	LYS	1	0.876	0.946	31.877	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	129	VAL	0	0.020	0.009	29.294	0.004	0.004	0.000	0.000	0.000	0.000
120	A	130	ARG	1	0.875	0.920	29.033	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	131	VAL	0	-0.016	0.001	27.769	0.002	0.002	0.000	0.000	0.000	0.000
122	A	132	ALA	0	0.057	0.035	25.341	0.005	0.005	0.000	0.000	0.000	0.000
123	A	133	LEU	0	-0.011	-0.007	24.336	0.003	0.003	0.000	0.000	0.000	0.000
124	A	134	GLN	0	-0.034	-0.016	24.711	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	135	GLU	-1	-0.927	-0.960	22.416	0.075	0.075	0.000	0.000	0.000	0.000
126	A	136	ALA	0	-0.021	-0.006	20.212	0.011	0.011	0.000	0.000	0.000	0.000
127	A	137	ILE	0	-0.019	-0.007	20.054	0.002	0.002	0.000	0.000	0.000	0.000
128	A	138	ALA	0	-0.034	-0.014	21.251	0.003	0.003	0.000	0.000	0.000	0.000
129	A	139	SER	0	-0.087	-0.023	16.506	0.011	0.011	0.000	0.000	0.000	0.000
130	A	140	PHE	0	-0.018	-0.013	16.133	0.007	0.007	0.000	0.000	0.000	0.000
131	A	141	THR	0	0.012	0.002	15.941	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	142	ALA	0	0.004	0.004	17.298	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	143	ILE	0	-0.033	-0.033	19.274	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	144	ASN	0	-0.012	-0.003	22.162	0.009	0.009	0.000	0.000	0.000	0.000
135	A	145	SER	0	-0.029	-0.031	24.092	0.005	0.005	0.000	0.000	0.000	0.000
136	A	146	TYR	0	0.015	0.007	27.451	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	147	LYS	1	0.926	0.972	30.192	0.000	0.000	0.000	0.000	0.000	0.000
138	A	148	ASP	-1	-0.812	-0.880	33.965	0.014	0.014	0.000	0.000	0.000	0.000
139	A	149	HIS	0	0.019	0.017	36.708	0.000	0.000	0.000	0.000	0.000	0.000
140	A	150	PRO	0	-0.051	-0.027	38.970	0.001	0.001	0.000	0.000	0.000	0.000
141	A	151	THR	0	-0.006	-0.021	42.171	0.000	0.000	0.000	0.000	0.000	0.000
142	A	152	ASP	-1	-0.849	-0.892	41.394	0.001	0.001	0.000	0.000	0.000	0.000
143	A	153	GLY	0	0.018	-0.003	40.560	0.000	0.000	0.000	0.000	0.000	0.000
144	A	154	SER	0	-0.102	-0.071	39.043	0.001	0.001	0.000	0.000	0.000	0.000
145	A	155	LYS	1	0.852	0.909	36.581	0.004	0.004	0.000	0.000	0.000	0.000
146	A	156	LEU	0	-0.027	-0.009	31.847	0.002	0.002	0.000	0.000	0.000	0.000
147	A	157	GLU	-1	-0.933	-0.967	32.912	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	158	VAL	0	-0.003	-0.006	26.909	0.004	0.004	0.000	0.000	0.000	0.000
149	A	159	THR	0	0.022	0.019	26.974	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	160	TYR	0	-0.045	-0.052	22.949	0.006	0.006	0.000	0.000	0.000	0.000
151	A	161	LEU	0	-0.012	-0.005	18.465	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	162	ASP	-1	-0.835	-0.871	19.494	-0.070	-0.070	0.000	0.000	0.000	0.000
153	A	163	ASN	0	-0.052	-0.042	21.350	0.003	0.003	0.000	0.000	0.000	0.000
154	A	164	GLN	0	-0.057	-0.031	18.445	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	165	LYN	0	-0.010	0.032	24.078	0.007	0.007	0.000	0.000	0.000	0.000
156	A	166	HIS	1	0.784	0.859	21.550	0.059	0.059	0.000	0.000	0.000	0.000
157	A	167	VAL	0	0.051	0.039	26.589	0.006	0.006	0.000	0.000	0.000	0.000
158	A	168	LEU	0	-0.039	-0.025	25.384	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	169	SER	0	-0.026	-0.013	28.938	0.002	0.002	0.000	0.000	0.000	0.000
160	A	170	THR	0	0.015	-0.004	30.965	0.002	0.002	0.000	0.000	0.000	0.000
161	A	171	TYR	0	-0.075	-0.038	28.651	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	172	SER	0	0.027	0.013	33.555	0.003	0.003	0.000	0.000	0.000	0.000
163	A	173	THR	0	-0.031	-0.009	30.588	0.000	0.000	0.000	0.000	0.000	0.000
164	A	174	TYR	0	0.060	0.027	31.217	0.001	0.001	0.000	0.000	0.000	0.000
165	A	175	GLY	0	0.013	0.025	35.703	0.001	0.001	0.000	0.000	0.000	0.000
166	A	176	ILE	0	-0.041	-0.003	34.824	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	177	THR	0	-0.027	-0.022	35.228	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	178	ILE	0	-0.015	-0.005	30.538	0.001	0.001	0.000	0.000	0.000	0.000
169	A	179	SER	0	-0.007	-0.013	33.515	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	180	GLN	0	0.018	-0.009	29.210	0.001	0.001	0.000	0.000	0.000	0.000
171	A	181	GLU	-1	-0.874	-0.924	33.048	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	182	ILE	0	-0.020	-0.006	31.647	0.002	0.002	0.000	0.000	0.000	0.000
173	A	183	ILE	0	-0.042	-0.013	33.927	0.001	0.001	0.000	0.000	0.000	0.000
174	A	184	SER	0	-0.017	-0.020	33.493	0.001	0.001	0.000	0.000	0.000	0.000
175	A	185	GLU	-1	-0.913	-0.966	32.102	-0.041	-0.041	0.000	0.000	0.000	0.000
176	A	186	SER	0	-0.010	-0.022	27.461	0.000	0.000	0.000	0.000	0.000	0.000
177	A	187	LYS	1	0.828	0.915	28.813	0.046	0.046	0.000	0.000	0.000	0.000
178	A	188	PRO	0	0.028	0.011	27.085	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	189	GLY	0	0.036	0.011	26.295	0.007	0.007	0.000	0.000	0.000	0.000
180	A	190	TYR	0	0.026	0.005	23.089	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	191	GLY	0	0.027	0.008	23.982	0.003	0.003	0.000	0.000	0.000	0.000
182	A	192	THR	0	0.025	0.034	25.523	0.004	0.004	0.000	0.000	0.000	0.000
183	A	193	TRP	0	-0.087	-0.064	28.024	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	194	ASN	0	0.024	0.012	31.882	0.004	0.004	0.000	0.000	0.000	0.000
185	A	195	LEU	0	-0.059	-0.018	35.316	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	196	LEU	0	-0.017	-0.012	37.725	0.002	0.002	0.000	0.000	0.000	0.000
187	A	197	GLY	0	0.028	0.015	40.562	0.002	0.002	0.000	0.000	0.000	0.000
188	A	198	ALA	0	-0.038	-0.025	43.115	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	199	GLN	0	0.010	0.012	45.469	0.000	0.000	0.000	0.000	0.000	0.000
190	A	200	THR	0	-0.002	-0.004	47.456	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	201	VAL	0	-0.002	-0.013	48.340	0.000	0.000	0.000	0.000	0.000	0.000
192	A	202	THR	0	0.007	0.007	51.158	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	203	LEU	0	-0.040	-0.010	48.818	0.000	0.000	0.000	0.000	0.000	0.000
194	A	204	ASP	-1	-0.854	-0.938	52.674	-0.024	-0.024	0.000	0.000	0.000	0.000
195	A	205	ASN	0	-0.049	-0.010	54.964	0.002	0.002	0.000	0.000	0.000	0.000
196	A	206	GLN	0	-0.026	-0.015	52.529	0.000	0.000	0.000	0.000	0.000	0.000
197	A	207	GLN	0	0.024	0.007	57.366	0.000	0.000	0.000	0.000	0.000	0.000
198	A	208	THR	0	-0.034	-0.017	54.987	0.001	0.001	0.000	0.000	0.000	0.000
199	A	209	PRO	0	0.001	0.005	54.238	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	210	THR	0	-0.017	-0.011	47.898	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	211	VAL	0	-0.002	0.009	47.171	0.000	0.000	0.000	0.000	0.000	0.000
202	A	212	PHE	0	-0.040	-0.022	43.559	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	213	TYR	0	0.030	0.015	41.399	0.002	0.002	0.000	0.000	0.000	0.000
204	A	214	HIS	1	0.839	0.891	39.323	0.027	0.027	0.000	0.000	0.000	0.000
205	A	215	PHE	0	0.042	0.021	34.799	0.002	0.002	0.000	0.000	0.000	0.000
206	A	216	GLU	-1	-0.854	-0.940	33.367	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	217	ARG	1	0.780	0.896	22.535	0.066	0.066	0.000	0.000	0.000	0.000
208	A	218	THR	0	-0.001	-0.028	30.227	0.002	0.002	0.000	0.000	0.000	0.000
209	A	219	ALA	-1	-0.803	-0.876	24.562	-0.041	-0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ACE )