FMO DATABASE

FMODB ID: 4N45N

Calculation Name: 1YNM-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YNM

Chain ID: A

ChEMBL ID:

UniProt ID: Q5I6E6

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	242
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3180129.708889
FMO2-HF: Nuclear repulsion	3082523.451744
FMO2-HF: Total energy	-97606.257145
FMO2-MP2: Total energy	-97895.443652

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:6:ACE )

Summations of interaction energy for fragment #1(A:6: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.
2.219	3.246	-0.005	-0.458	-0.563	0

Interaction energy analysis for fragmet #1(A:6:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.013

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	8	SER	0	-0.067	-0.007	3.843	1.026	1.859	-0.005	-0.421	-0.406
4	A	9	LYS	1	0.983	0.984	6.557	0.887	0.887	0.000	0.000	0.000
5	A	10	THR	0	-0.026	-0.039	10.053	0.077	0.077	0.000	0.000	0.000
6	A	11	ALA	0	0.072	0.062	13.831	0.002	0.002	0.000	0.000	0.000
7	A	12	LYS	1	0.922	0.953	16.688	0.191	0.191	0.000	0.000	0.000
8	A	13	ASP	-1	-0.857	-0.925	20.008	-0.126	-0.126	0.000	0.000	0.000
9	A	14	GLY	0	-0.084	-0.032	20.195	0.015	0.015	0.000	0.000	0.000
10	A	15	PHE	0	0.029	0.002	15.844	0.007	0.007	0.000	0.000	0.000
11	A	16	LYS	1	0.915	0.977	21.286	0.056	0.056	0.000	0.000	0.000
12	A	17	ASN	0	-0.060	-0.073	23.790	0.009	0.009	0.000	0.000	0.000
13	A	18	GLU	-1	-0.812	-0.905	22.339	0.001	0.001	0.000	0.000	0.000
14	A	19	LYS	1	0.978	0.977	23.345	0.011	0.011	0.000	0.000	0.000
15	A	20	ASP	-1	-0.811	-0.912	22.635	-0.070	-0.070	0.000	0.000	0.000
16	A	21	ILE	0	0.008	0.005	18.245	-0.004	-0.004	0.000	0.000	0.000
17	A	22	ALA	0	-0.004	-0.007	20.700	0.003	0.003	0.000	0.000	0.000
18	A	23	ASP	-1	-0.843	-0.932	22.982	-0.024	-0.024	0.000	0.000	0.000
19	A	24	ARG	1	0.755	0.871	18.454	0.109	0.109	0.000	0.000	0.000
20	A	25	PHE	0	-0.021	-0.021	16.175	-0.002	-0.002	0.000	0.000	0.000
21	A	26	GLU	-1	-0.847	-0.925	20.978	-0.002	-0.002	0.000	0.000	0.000
22	A	27	ASN	0	-0.074	-0.027	23.586	0.003	0.003	0.000	0.000	0.000
23	A	28	TRP	0	0.062	0.008	19.638	-0.011	-0.011	0.000	0.000	0.000
24	A	29	LYS	1	0.878	0.958	20.845	0.009	0.009	0.000	0.000	0.000
25	A	30	GLU	-1	-0.918	-0.948	22.878	-0.074	-0.074	0.000	0.000	0.000
26	A	31	ASN	0	-0.033	-0.030	18.608	-0.002	-0.002	0.000	0.000	0.000
27	A	32	SER	0	0.059	0.024	15.117	-0.003	-0.003	0.000	0.000	0.000
28	A	33	GLU	-1	-0.815	-0.906	13.994	-0.179	-0.179	0.000	0.000	0.000
29	A	34	ALA	0	0.038	0.024	14.082	0.013	0.013	0.000	0.000	0.000
30	A	35	GLN	0	-0.046	-0.020	15.782	0.015	0.015	0.000	0.000	0.000
31	A	36	ASP	-1	-0.889	-0.949	10.558	-0.307	-0.307	0.000	0.000	0.000
32	A	37	TRP	0	-0.047	-0.024	11.292	0.069	0.069	0.000	0.000	0.000
33	A	38	LEU	0	0.036	0.002	12.716	0.051	0.051	0.000	0.000	0.000
34	A	39	VAL	0	0.009	0.023	11.038	0.031	0.031	0.000	0.000	0.000
35	A	40	THR	0	-0.077	-0.056	8.212	0.049	0.049	0.000	0.000	0.000
36	A	41	MET	0	-0.147	-0.066	10.182	0.082	0.082	0.000	0.000	0.000
37	A	42	GLY	0	-0.016	0.004	12.818	-0.004	-0.004	0.000	0.000	0.000
38	A	43	HIS	0	-0.002	0.026	14.596	-0.010	-0.010	0.000	0.000	0.000
39	A	44	ASN	0	0.013	0.019	16.061	-0.021	-0.021	0.000	0.000	0.000
40	A	45	LEU	0	0.066	0.006	16.133	-0.002	-0.002	0.000	0.000	0.000
41	A	46	ASP	-1	-0.930	-0.950	19.461	-0.016	-0.016	0.000	0.000	0.000
42	A	47	GLU	-1	-0.917	-0.982	20.798	0.061	0.061	0.000	0.000	0.000
43	A	48	ILE	0	-0.053	-0.014	18.807	0.004	0.004	0.000	0.000	0.000
44	A	49	LYS	1	0.906	0.982	23.353	-0.024	-0.024	0.000	0.000	0.000
45	A	50	SER	0	-0.071	-0.057	26.535	-0.007	-0.007	0.000	0.000	0.000
46	A	51	VAL	0	-0.004	0.014	21.432	0.007	0.007	0.000	0.000	0.000
47	A	52	LYS	1	0.968	0.999	24.666	-0.022	-0.022	0.000	0.000	0.000
48	A	53	ALA	0	-0.027	-0.013	23.031	0.008	0.008	0.000	0.000	0.000
49	A	54	VAL	0	-0.010	0.002	24.644	-0.005	-0.005	0.000	0.000	0.000
50	A	55	VAL	0	-0.011	-0.002	25.021	0.004	0.004	0.000	0.000	0.000
51	A	56	LEU	0	-0.087	-0.040	24.441	0.000	0.000	0.000	0.000	0.000
52	A	57	SER	0	0.008	-0.016	26.965	-0.003	-0.003	0.000	0.000	0.000
53	A	58	GLY	0	-0.029	-0.007	28.416	0.001	0.001	0.000	0.000	0.000
54	A	59	TYR	0	0.015	0.008	25.979	0.004	0.004	0.000	0.000	0.000
55	A	60	LYS	1	0.826	0.929	22.018	-0.076	-0.076	0.000	0.000	0.000
56	A	61	SER	0	0.021	0.002	20.898	0.011	0.011	0.000	0.000	0.000
57	A	62	ASP	-1	-0.802	-0.892	21.052	0.032	0.032	0.000	0.000	0.000
58	A	63	ILE	0	-0.009	0.000	19.690	-0.010	-0.010	0.000	0.000	0.000
59	A	64	ASN	0	-0.029	-0.019	21.225	0.006	0.006	0.000	0.000	0.000
60	A	65	VAL	0	0.000	-0.004	19.064	-0.008	-0.008	0.000	0.000	0.000
61	A	66	GLN	0	-0.056	-0.038	21.958	0.008	0.008	0.000	0.000	0.000
62	A	67	VAL	0	0.037	0.021	20.081	-0.010	-0.010	0.000	0.000	0.000
63	A	68	LEU	0	-0.010	0.000	23.498	0.005	0.005	0.000	0.000	0.000
64	A	69	VAL	0	0.020	0.004	23.576	-0.006	-0.006	0.000	0.000	0.000
65	A	70	PHE	0	-0.021	-0.026	25.783	0.000	0.000	0.000	0.000	0.000
66	A	71	TYR	0	-0.013	0.001	21.691	0.001	0.001	0.000	0.000	0.000
67	A	72	LYS	1	0.869	0.958	23.975	-0.073	-0.073	0.000	0.000	0.000
68	A	73	ASP	-1	-0.870	-0.939	29.644	0.029	0.029	0.000	0.000	0.000
69	A	74	ALA	0	-0.067	-0.028	28.449	-0.001	-0.001	0.000	0.000	0.000
70	A	75	LEU	0	0.011	-0.025	26.037	-0.001	-0.001	0.000	0.000	0.000
71	A	76	ASP	-1	-0.894	-0.924	20.866	0.092	0.092	0.000	0.000	0.000
72	A	77	ILE	0	-0.010	-0.016	22.618	-0.008	-0.008	0.000	0.000	0.000
73	A	78	HIS	1	0.828	0.885	17.365	-0.094	-0.094	0.000	0.000	0.000
74	A	79	ASN	0	0.084	0.062	19.358	-0.028	-0.028	0.000	0.000	0.000
75	A	80	ILE	0	0.020	0.004	15.416	0.020	0.020	0.000	0.000	0.000
76	A	81	GLN	0	-0.073	-0.033	16.881	-0.015	-0.015	0.000	0.000	0.000
77	A	82	VAL	0	-0.035	-0.035	16.625	0.001	0.001	0.000	0.000	0.000
78	A	83	LYS	1	0.876	0.931	16.719	-0.035	-0.035	0.000	0.000	0.000
79	A	84	LEU	0	-0.002	0.007	17.394	-0.015	-0.015	0.000	0.000	0.000
80	A	85	VAL	0	-0.004	0.000	16.593	0.011	0.011	0.000	0.000	0.000
81	A	86	SER	0	0.013	0.011	19.499	-0.011	-0.011	0.000	0.000	0.000
82	A	87	ASN	0	0.046	-0.007	19.734	-0.023	-0.023	0.000	0.000	0.000
83	A	88	LYS	1	0.915	0.964	20.430	0.061	0.061	0.000	0.000	0.000
84	A	89	ARG	1	0.889	0.957	13.989	0.115	0.115	0.000	0.000	0.000
85	A	90	GLY	0	0.009	0.002	20.289	0.004	0.004	0.000	0.000	0.000
86	A	91	PHE	0	-0.003	0.005	20.774	0.003	0.003	0.000	0.000	0.000
87	A	92	ASN	0	-0.007	-0.010	20.760	-0.004	-0.004	0.000	0.000	0.000
88	A	93	GLN	0	0.031	0.036	22.802	0.005	0.005	0.000	0.000	0.000
89	A	94	ILE	0	0.032	0.008	20.074	-0.005	-0.005	0.000	0.000	0.000
90	A	95	ASP	-1	-0.811	-0.902	23.284	0.061	0.061	0.000	0.000	0.000
91	A	96	LYS	1	0.886	0.951	26.612	-0.021	-0.021	0.000	0.000	0.000
92	A	97	HIS	1	0.898	0.972	29.686	-0.044	-0.044	0.000	0.000	0.000
93	A	98	TRP	0	0.073	0.034	33.542	-0.001	-0.001	0.000	0.000	0.000
94	A	99	LEU	0	0.023	0.011	35.353	0.003	0.003	0.000	0.000	0.000
95	A	100	ALA	0	0.007	0.005	36.875	0.003	0.003	0.000	0.000	0.000
96	A	101	HIS	0	0.014	0.012	31.022	0.001	0.001	0.000	0.000	0.000
97	A	102	TYR	0	-0.010	-0.032	29.504	0.000	0.000	0.000	0.000	0.000
98	A	103	GLN	0	-0.029	-0.001	34.033	0.002	0.002	0.000	0.000	0.000
99	A	104	GLU	-1	-0.954	-0.970	35.639	0.049	0.049	0.000	0.000	0.000
100	A	105	MET	0	-0.005	0.001	30.465	0.004	0.004	0.000	0.000	0.000
101	A	106	TRP	0	-0.115	-0.097	27.850	0.001	0.001	0.000	0.000	0.000
102	A	107	LYS	1	0.873	0.946	33.548	-0.054	-0.054	0.000	0.000	0.000
103	A	108	PHE	0	-0.018	0.012	34.289	0.000	0.000	0.000	0.000	0.000
104	A	109	ASP	-1	-0.871	-0.942	37.774	0.036	0.036	0.000	0.000	0.000
105	A	110	ASP	-1	-0.797	-0.912	40.803	0.030	0.030	0.000	0.000	0.000
106	A	111	ASN	0	-0.003	-0.016	43.011	-0.003	-0.003	0.000	0.000	0.000
107	A	112	LEU	0	0.032	0.011	35.271	-0.001	-0.001	0.000	0.000	0.000
108	A	113	LEU	0	-0.005	0.003	38.960	-0.001	-0.001	0.000	0.000	0.000
109	A	114	ARG	1	0.883	0.922	40.173	-0.025	-0.025	0.000	0.000	0.000
110	A	115	ILE	0	-0.005	0.015	38.814	-0.002	-0.002	0.000	0.000	0.000
111	A	116	LEU	0	0.030	0.000	34.812	-0.002	-0.002	0.000	0.000	0.000
112	A	117	ARG	1	0.897	0.940	38.340	-0.027	-0.027	0.000	0.000	0.000
113	A	118	HIS	1	0.851	0.941	40.904	-0.020	-0.020	0.000	0.000	0.000
114	A	119	PHE	0	-0.036	0.004	32.839	-0.002	-0.002	0.000	0.000	0.000
115	A	120	THR	0	-0.027	-0.039	35.472	-0.002	-0.002	0.000	0.000	0.000
116	A	121	GLY	0	0.047	0.005	37.962	-0.002	-0.002	0.000	0.000	0.000
117	A	122	GLU	-1	-0.887	-0.922	39.446	0.023	0.023	0.000	0.000	0.000
118	A	123	LEU	0	-0.041	-0.019	42.812	0.000	0.000	0.000	0.000	0.000
119	A	124	PRO	0	0.024	0.008	44.678	0.000	0.000	0.000	0.000	0.000
120	A	125	PRO	0	-0.029	-0.014	44.850	0.001	0.001	0.000	0.000	0.000
121	A	126	TYR	0	-0.068	-0.029	44.710	0.000	0.000	0.000	0.000	0.000
122	A	127	HIS	0	0.047	0.018	48.203	-0.001	-0.001	0.000	0.000	0.000
123	A	128	SER	0	0.005	-0.002	48.933	0.000	0.000	0.000	0.000	0.000
124	A	129	ASN	0	-0.040	-0.024	49.295	0.000	0.000	0.000	0.000	0.000
125	A	130	THR	0	0.021	0.012	43.979	0.000	0.000	0.000	0.000	0.000
126	A	131	LYS	1	0.902	0.942	38.120	-0.009	-0.009	0.000	0.000	0.000
127	A	132	ASP	-1	-0.903	-0.946	41.108	0.005	0.005	0.000	0.000	0.000
128	A	133	LYS	1	1.004	1.014	43.205	-0.004	-0.004	0.000	0.000	0.000
129	A	134	ARG	1	0.879	0.927	42.446	-0.007	-0.007	0.000	0.000	0.000
130	A	135	ARG	1	0.864	0.955	35.490	-0.013	-0.013	0.000	0.000	0.000
131	A	136	MET	0	0.038	0.047	40.973	-0.001	-0.001	0.000	0.000	0.000
132	A	137	PHE	0	-0.097	-0.043	35.373	0.001	0.001	0.000	0.000	0.000
133	A	138	MET	0	0.058	0.029	34.009	-0.001	-0.001	0.000	0.000	0.000
134	A	139	THR	0	0.018	-0.016	36.845	0.001	0.001	0.000	0.000	0.000
135	A	140	GLU	-1	-0.878	-0.925	38.356	0.010	0.010	0.000	0.000	0.000
136	A	141	PHE	0	-0.021	0.011	39.215	0.000	0.000	0.000	0.000	0.000
137	A	142	SER	0	0.068	0.047	41.834	0.000	0.000	0.000	0.000	0.000
138	A	143	GLN	0	0.062	0.016	37.287	0.000	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.927	-0.952	39.938	0.028	0.028	0.000	0.000	0.000
140	A	145	GLU	-1	-0.747	-0.895	40.469	0.026	0.026	0.000	0.000	0.000
141	A	146	GLN	0	-0.069	-0.049	36.812	0.003	0.003	0.000	0.000	0.000
142	A	147	ASN	0	0.031	0.001	36.012	0.004	0.004	0.000	0.000	0.000
143	A	148	ILE	0	-0.037	-0.003	36.109	0.004	0.004	0.000	0.000	0.000
144	A	149	VAL	0	-0.025	-0.015	33.177	0.003	0.003	0.000	0.000	0.000
145	A	150	LEU	0	-0.006	-0.016	30.543	0.004	0.004	0.000	0.000	0.000
146	A	151	ASN	0	0.044	0.018	31.265	0.007	0.007	0.000	0.000	0.000
147	A	152	TRP	0	-0.024	0.001	30.568	0.005	0.005	0.000	0.000	0.000
148	A	153	LEU	0	-0.018	-0.018	28.137	0.005	0.005	0.000	0.000	0.000
149	A	154	GLU	-1	-0.888	-0.980	26.794	0.092	0.092	0.000	0.000	0.000
150	A	155	LYS	1	0.903	0.974	27.786	-0.054	-0.054	0.000	0.000	0.000
151	A	156	ASN	0	-0.023	-0.021	29.004	0.001	0.001	0.000	0.000	0.000
152	A	157	ARG	1	0.920	0.970	21.471	-0.104	-0.104	0.000	0.000	0.000
153	A	158	VAL	0	0.077	0.025	21.856	0.003	0.003	0.000	0.000	0.000
154	A	159	LEU	0	-0.027	0.001	23.733	0.005	0.005	0.000	0.000	0.000
155	A	160	VAL	0	0.008	-0.002	25.365	-0.001	-0.001	0.000	0.000	0.000
156	A	161	LEU	0	-0.020	0.001	18.439	-0.004	-0.004	0.000	0.000	0.000
157	A	162	THR	0	-0.010	-0.016	20.754	0.001	0.001	0.000	0.000	0.000
158	A	163	ASP	-1	-0.706	-0.816	22.067	0.089	0.089	0.000	0.000	0.000
159	A	164	ILE	0	-0.087	-0.043	22.352	-0.007	-0.007	0.000	0.000	0.000
160	A	165	LEU	0	-0.009	-0.011	17.897	-0.009	-0.009	0.000	0.000	0.000
161	A	166	ARG	1	1.002	1.006	19.203	-0.147	-0.147	0.000	0.000	0.000
162	A	167	GLY	0	-0.018	0.008	20.394	-0.010	-0.010	0.000	0.000	0.000
163	A	168	ARG	1	0.806	0.847	23.964	-0.074	-0.074	0.000	0.000	0.000
164	A	169	GLY	0	0.013	0.004	25.968	-0.006	-0.006	0.000	0.000	0.000
165	A	170	ASP	-1	-0.859	-0.926	25.393	0.077	0.077	0.000	0.000	0.000
166	A	171	PHE	0	-0.029	-0.015	24.390	0.002	0.002	0.000	0.000	0.000
167	A	172	ALA	0	-0.057	0.013	22.112	-0.002	-0.002	0.000	0.000	0.000
168	A	173	ALA	0	-0.024	-0.017	18.071	0.000	0.000	0.000	0.000	0.000
169	A	174	GLU	-1	-0.901	-0.945	15.284	0.253	0.253	0.000	0.000	0.000
170	A	175	TRP	0	0.042	0.008	9.479	0.056	0.056	0.000	0.000	0.000
171	A	176	VAL	0	0.005	0.008	12.495	-0.043	-0.043	0.000	0.000	0.000
172	A	177	LEU	0	0.022	0.013	11.880	0.014	0.014	0.000	0.000	0.000
173	A	178	VAL	0	-0.043	-0.011	12.422	0.001	0.001	0.000	0.000	0.000
174	A	179	ALA	0	0.042	0.008	13.227	-0.048	-0.048	0.000	0.000	0.000
175	A	180	GLN	0	0.006	0.016	15.810	0.011	0.011	0.000	0.000	0.000
176	A	181	LYS	1	0.859	0.951	17.981	0.044	0.044	0.000	0.000	0.000
177	A	182	VAL	0	-0.040	-0.029	20.079	0.008	0.008	0.000	0.000	0.000
178	A	183	SER	0	0.019	-0.007	22.252	0.001	0.001	0.000	0.000	0.000
179	A	184	ASN	0	0.001	0.004	22.359	-0.001	-0.001	0.000	0.000	0.000
180	A	185	ASN	0	0.010	0.012	18.204	-0.012	-0.012	0.000	0.000	0.000
181	A	186	ALA	0	-0.023	0.006	17.642	-0.009	-0.009	0.000	0.000	0.000
182	A	187	ARG	1	0.961	0.979	9.447	0.509	0.509	0.000	0.000	0.000
183	A	188	TRP	0	-0.007	-0.005	9.772	0.052	0.052	0.000	0.000	0.000
184	A	189	ILE	0	-0.032	-0.017	5.299	-0.161	-0.161	0.000	0.000	0.000
185	A	190	LEU	0	0.011	0.016	7.998	0.063	0.063	0.000	0.000	0.000
186	A	191	ARG	1	0.924	0.967	4.499	-1.088	-1.023	0.000	-0.010	-0.055
187	A	192	ASN	0	0.072	0.033	8.656	-0.113	-0.113	0.000	0.000	0.000
188	A	193	ILE	0	0.025	0.008	11.005	0.028	0.028	0.000	0.000	0.000
189	A	194	ASN	0	0.008	-0.005	12.734	-0.055	-0.055	0.000	0.000	0.000
190	A	195	GLU	-1	-0.908	-0.959	6.646	1.551	1.551	0.000	0.000	0.000
191	A	196	VAL	0	-0.030	-0.009	10.628	-0.057	-0.057	0.000	0.000	0.000
192	A	197	LEU	0	-0.057	-0.038	12.655	-0.053	-0.053	0.000	0.000	0.000
193	A	198	GLN	0	0.033	0.018	11.949	-0.045	-0.045	0.000	0.000	0.000
194	A	199	HIS	0	-0.014	-0.016	11.178	-0.001	-0.001	0.000	0.000	0.000
195	A	200	TYR	0	-0.019	-0.058	13.167	-0.041	-0.041	0.000	0.000	0.000
196	A	201	GLY	0	0.043	0.016	16.471	-0.025	-0.025	0.000	0.000	0.000
197	A	202	SER	0	-0.036	-0.010	15.598	-0.008	-0.008	0.000	0.000	0.000
198	A	203	GLY	0	0.007	0.015	17.945	-0.017	-0.017	0.000	0.000	0.000
199	A	204	ASP	-1	-0.890	-0.936	20.594	0.060	0.060	0.000	0.000	0.000
200	A	205	ILE	0	0.009	0.014	24.210	-0.001	-0.001	0.000	0.000	0.000
201	A	206	SER	0	0.017	0.007	26.702	-0.006	-0.006	0.000	0.000	0.000
202	A	207	LEU	0	0.014	0.004	29.106	0.000	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.030	-0.050	29.032	-0.003	-0.003	0.000	0.000	0.000
204	A	209	PRO	0	0.069	0.007	30.084	0.000	0.000	0.000	0.000	0.000
205	A	210	ARG	1	0.905	0.963	29.536	-0.009	-0.009	0.000	0.000	0.000
206	A	211	GLY	0	0.038	0.014	33.432	0.000	0.000	0.000	0.000	0.000
207	A	212	SER	0	-0.012	0.024	29.381	0.000	0.000	0.000	0.000	0.000
208	A	213	ILE	0	0.023	0.009	28.249	-0.001	-0.001	0.000	0.000	0.000
209	A	214	ASN	0	0.000	0.009	25.102	-0.003	-0.003	0.000	0.000	0.000
210	A	215	PHE	0	-0.017	-0.003	23.283	0.003	0.003	0.000	0.000	0.000
211	A	216	GLY	0	0.070	0.041	21.133	0.009	0.009	0.000	0.000	0.000
212	A	217	ARG	1	0.816	0.938	16.164	-0.068	-0.068	0.000	0.000	0.000
213	A	218	VAL	0	-0.025	-0.014	19.441	-0.011	-0.011	0.000	0.000	0.000
214	A	219	THR	0	-0.043	-0.010	21.841	-0.007	-0.007	0.000	0.000	0.000
215	A	220	ILE	0	0.014	0.012	25.181	0.000	0.000	0.000	0.000	0.000
216	A	221	GLN	0	-0.045	-0.037	28.293	-0.004	-0.004	0.000	0.000	0.000
217	A	222	ARG	1	0.877	0.965	31.187	-0.010	-0.010	0.000	0.000	0.000
218	A	223	LYS	1	0.874	0.948	31.723	-0.009	-0.009	0.000	0.000	0.000
219	A	224	GLY	0	-0.014	-0.024	33.588	-0.003	-0.003	0.000	0.000	0.000
220	A	225	GLY	0	-0.073	-0.057	35.252	-0.001	-0.001	0.000	0.000	0.000
221	A	226	ASP	-1	-0.778	-0.855	36.833	0.004	0.004	0.000	0.000	0.000
222	A	227	ASN	0	0.027	-0.007	38.319	0.001	0.001	0.000	0.000	0.000
223	A	228	GLY	0	-0.062	-0.057	40.313	0.001	0.001	0.000	0.000	0.000
224	A	229	ARG	1	0.870	0.928	38.370	0.000	0.000	0.000	0.000	0.000
225	A	230	GLU	-1	-0.703	-0.850	41.283	0.012	0.012	0.000	0.000	0.000
226	A	231	THR	0	-0.042	-0.014	36.310	0.003	0.003	0.000	0.000	0.000
227	A	232	ALA	0	-0.029	-0.002	36.827	0.001	0.001	0.000	0.000	0.000
228	A	233	ASN	0	0.013	-0.001	37.361	0.000	0.000	0.000	0.000	0.000
229	A	234	MET	0	-0.030	0.010	34.488	0.003	0.003	0.000	0.000	0.000
230	A	235	LEU	0	0.015	0.023	31.200	-0.002	-0.002	0.000	0.000	0.000
231	A	236	GLN	0	-0.057	-0.076	28.226	-0.002	-0.002	0.000	0.000	0.000
232	A	237	PHE	0	0.073	0.036	24.727	-0.002	-0.002	0.000	0.000	0.000
233	A	238	LYS	1	0.852	0.908	23.529	-0.010	-0.010	0.000	0.000	0.000
234	A	239	ILE	0	0.071	0.046	16.896	0.004	0.004	0.000	0.000	0.000
235	A	240	ASP	-1	-0.731	-0.820	17.759	-0.057	-0.057	0.000	0.000	0.000
236	A	241	PRO	0	-0.026	-0.029	15.530	0.004	0.004	0.000	0.000	0.000
237	A	242	THR	0	-0.012	-0.044	13.647	-0.003	-0.003	0.000	0.000	0.000
238	A	243	GLU	-1	-0.884	-0.940	12.705	-0.007	-0.007	0.000	0.000	0.000
239	A	244	LEU	0	0.026	-0.031	9.871	0.005	0.005	0.000	0.000	0.000
240	A	245	PHE	0	-0.083	-0.031	8.174	0.002	0.002	0.000	0.000	0.000
241	A	246	ASP	-1	-0.912	-0.951	7.545	-0.449	-0.449	0.000	0.000	0.000
242	A	247	ILE	-1	-0.960	-0.916	4.352	0.164	0.293	0.000	-0.027	-0.102

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE )