FMO DATABASE

FMODB ID: N3MNQ

Calculation Name: 4R9N-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R9N

Chain ID: A

ChEMBL ID:

UniProt ID: Q8Y9I1

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	254
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3354077.403086
FMO2-HF: Nuclear repulsion	3254917.596467
FMO2-HF: Total energy	-99159.806619
FMO2-MP2: Total energy	-99448.389587

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:58:ACE )

Summations of interaction energy for fragment #1(A:58: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.
0.543	1.306	-0.005	-0.277	-0.482	0

Interaction energy analysis for fragmet #1(A:58:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / 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	60	ALA	0	0.086	0.047	3.856	0.981	1.637	-0.005	-0.264	-0.388
4	A	61	THR	0	0.017	0.000	6.949	0.131	0.131	0.000	0.000	0.000
5	A	62	VAL	0	0.045	0.020	4.380	0.044	0.151	0.000	-0.013	-0.094
6	A	63	ASP	-1	-0.927	-0.952	5.398	0.150	0.150	0.000	0.000	0.000
7	A	64	LEU	0	-0.066	-0.050	7.412	0.192	0.192	0.000	0.000	0.000
8	A	65	GLU	-1	-0.854	-0.927	9.563	-0.436	-0.436	0.000	0.000	0.000
9	A	66	GLN	0	0.039	0.019	7.641	0.145	0.145	0.000	0.000	0.000
10	A	67	LYS	1	0.949	0.977	10.126	0.166	0.166	0.000	0.000	0.000
11	A	68	LEU	0	-0.011	-0.011	13.175	0.026	0.026	0.000	0.000	0.000
12	A	69	GLU	-1	-0.856	-0.932	12.833	-0.082	-0.082	0.000	0.000	0.000
13	A	70	GLU	-1	-0.981	-0.991	12.895	0.112	0.112	0.000	0.000	0.000
14	A	71	LYS	1	0.807	0.923	16.811	0.067	0.067	0.000	0.000	0.000
15	A	72	PHE	0	-0.051	-0.049	18.997	0.005	0.005	0.000	0.000	0.000
16	A	73	GLY	0	0.001	0.024	19.693	0.004	0.004	0.000	0.000	0.000
17	A	74	LEU	0	-0.080	-0.035	17.868	-0.003	-0.003	0.000	0.000	0.000
18	A	75	GLU	-1	-0.876	-0.935	18.224	-0.030	-0.030	0.000	0.000	0.000
19	A	76	GLU	-1	-0.956	-0.991	14.438	-0.146	-0.146	0.000	0.000	0.000
20	A	77	ALA	0	-0.027	-0.011	14.102	0.003	0.003	0.000	0.000	0.000
21	A	78	ILE	0	-0.006	0.009	13.337	-0.031	-0.031	0.000	0.000	0.000
22	A	79	VAL	0	-0.034	-0.028	11.943	0.035	0.035	0.000	0.000	0.000
23	A	80	VAL	0	-0.074	-0.035	12.719	-0.081	-0.081	0.000	0.000	0.000
24	A	81	ALA	0	0.003	-0.003	12.155	0.016	0.016	0.000	0.000	0.000
25	A	82	THR	0	-0.061	-0.054	14.239	0.060	0.060	0.000	0.000	0.000
26	A	83	HIS	0	-0.036	-0.009	16.773	-0.026	-0.026	0.000	0.000	0.000
27	A	84	ASP	-1	-0.906	-0.958	18.156	-0.215	-0.215	0.000	0.000	0.000
28	A	85	MET	0	-0.059	-0.009	19.820	0.013	0.013	0.000	0.000	0.000
29	A	86	SER	0	0.056	0.009	23.459	-0.002	-0.002	0.000	0.000	0.000
30	A	87	GLU	-1	-0.910	-0.972	25.224	-0.128	-0.128	0.000	0.000	0.000
31	A	88	GLU	-1	-0.917	-0.967	26.175	-0.105	-0.105	0.000	0.000	0.000
32	A	89	GLU	-1	-0.891	-0.936	25.530	-0.149	-0.149	0.000	0.000	0.000
33	A	90	ALA	0	0.014	0.005	21.946	-0.011	-0.011	0.000	0.000	0.000
34	A	91	LEU	0	-0.036	-0.005	22.789	-0.006	-0.006	0.000	0.000	0.000
35	A	92	ASN	0	0.033	0.004	25.021	0.008	0.008	0.000	0.000	0.000
36	A	93	PHE	0	0.022	0.027	16.980	0.014	0.014	0.000	0.000	0.000
37	A	94	LEU	0	0.025	0.012	19.562	-0.008	-0.008	0.000	0.000	0.000
38	A	95	ALA	0	-0.020	-0.007	21.407	0.003	0.003	0.000	0.000	0.000
39	A	96	LYS	1	0.913	0.954	22.373	0.161	0.161	0.000	0.000	0.000
40	A	97	GLU	-1	-0.911	-0.966	17.575	-0.267	-0.267	0.000	0.000	0.000
41	A	98	ALA	0	0.010	0.006	19.346	0.002	0.002	0.000	0.000	0.000
42	A	99	ALA	0	0.002	0.002	21.119	0.013	0.013	0.000	0.000	0.000
43	A	100	TYR	0	-0.033	-0.011	16.589	0.034	0.034	0.000	0.000	0.000
44	A	101	THR	0	0.039	0.012	16.373	0.010	0.010	0.000	0.000	0.000
45	A	102	LEU	0	0.003	-0.002	18.988	0.019	0.019	0.000	0.000	0.000
46	A	103	SER	0	-0.076	-0.028	21.855	0.019	0.019	0.000	0.000	0.000
47	A	104	LYS	1	0.920	0.955	18.610	0.141	0.141	0.000	0.000	0.000
48	A	105	ARG	1	0.859	0.947	18.518	0.091	0.091	0.000	0.000	0.000
49	A	106	ILE	0	0.023	0.001	22.822	0.011	0.011	0.000	0.000	0.000
50	A	107	ALA	0	-0.047	-0.027	25.374	0.008	0.008	0.000	0.000	0.000
51	A	108	LYS	1	0.904	0.952	21.282	0.036	0.036	0.000	0.000	0.000
52	A	109	VAL	0	-0.039	0.014	27.008	0.006	0.006	0.000	0.000	0.000
53	A	110	LYS	1	0.865	0.920	29.479	0.018	0.018	0.000	0.000	0.000
54	A	111	THR	0	0.026	0.008	32.602	-0.001	-0.001	0.000	0.000	0.000
55	A	112	LEU	0	0.014	0.016	28.861	-0.002	-0.002	0.000	0.000	0.000
56	A	113	GLY	0	0.051	0.031	31.901	0.002	0.002	0.000	0.000	0.000
57	A	114	ILE	0	-0.037	-0.025	30.695	-0.006	-0.006	0.000	0.000	0.000
58	A	115	SER	0	0.029	-0.002	32.249	0.003	0.003	0.000	0.000	0.000
59	A	116	TRP	0	-0.004	-0.015	34.041	-0.001	-0.001	0.000	0.000	0.000
60	A	117	GLY	0	0.049	0.028	33.432	-0.004	-0.004	0.000	0.000	0.000
61	A	118	LYS	1	0.963	0.969	32.786	0.069	0.069	0.000	0.000	0.000
62	A	119	THR	0	0.015	0.006	26.606	-0.001	-0.001	0.000	0.000	0.000
63	A	120	ILE	0	0.047	0.028	28.648	-0.007	-0.007	0.000	0.000	0.000
64	A	121	ARG	1	0.819	0.919	30.130	0.067	0.067	0.000	0.000	0.000
65	A	122	LYS	1	0.855	0.919	28.457	0.106	0.106	0.000	0.000	0.000
66	A	123	PHE	0	0.052	0.031	24.400	-0.002	-0.002	0.000	0.000	0.000
67	A	124	ALA	0	0.022	0.006	27.670	0.000	0.000	0.000	0.000	0.000
68	A	125	ASN	0	-0.029	-0.012	30.700	0.007	0.007	0.000	0.000	0.000
69	A	126	GLU	-1	-0.878	-0.944	26.054	-0.128	-0.128	0.000	0.000	0.000
70	A	127	PHE	0	-0.026	0.004	26.292	-0.004	-0.004	0.000	0.000	0.000
71	A	128	PRO	0	0.024	0.020	25.805	0.006	0.006	0.000	0.000	0.000
72	A	129	PHE	0	-0.020	-0.025	28.518	0.006	0.006	0.000	0.000	0.000
73	A	130	ILE	0	0.006	0.005	26.198	0.003	0.003	0.000	0.000	0.000
74	A	131	PRO	0	-0.048	-0.030	30.634	0.001	0.001	0.000	0.000	0.000
75	A	132	HIS	0	0.012	0.002	30.041	0.001	0.001	0.000	0.000	0.000
76	A	133	LYS	1	0.934	0.955	33.173	0.025	0.025	0.000	0.000	0.000
77	A	134	ASP	-1	-0.930	-0.971	35.655	-0.022	-0.022	0.000	0.000	0.000
78	A	135	LEU	0	0.007	0.032	31.453	0.001	0.001	0.000	0.000	0.000
79	A	136	THR	0	-0.046	-0.037	34.985	0.002	0.002	0.000	0.000	0.000
80	A	137	ILE	0	-0.010	-0.010	33.733	-0.001	-0.001	0.000	0.000	0.000
81	A	138	ILE	0	0.007	-0.007	35.702	0.002	0.002	0.000	0.000	0.000
82	A	139	PRO	0	0.005	0.005	36.197	-0.003	-0.003	0.000	0.000	0.000
83	A	140	LEU	0	0.008	0.004	33.338	0.003	0.003	0.000	0.000	0.000
84	A	141	ILE	0	-0.004	0.005	37.534	0.001	0.001	0.000	0.000	0.000
85	A	142	GLY	0	-0.011	-0.001	39.909	-0.001	-0.001	0.000	0.000	0.000
86	A	143	GLY	0	-0.013	-0.007	42.222	-0.002	-0.002	0.000	0.000	0.000
87	A	144	MET	0	-0.033	-0.013	43.915	-0.001	-0.001	0.000	0.000	0.000
88	A	145	GLY	0	-0.027	-0.012	46.725	0.000	0.000	0.000	0.000	0.000
89	A	146	SER	0	0.018	0.000	47.804	0.000	0.000	0.000	0.000	0.000
90	A	147	SER	0	-0.047	-0.038	49.949	0.001	0.001	0.000	0.000	0.000
91	A	148	ASP	-1	-0.943	-0.939	46.224	-0.040	-0.040	0.000	0.000	0.000
92	A	149	ILE	0	0.017	0.009	43.135	0.000	0.000	0.000	0.000	0.000
93	A	150	ASP	-1	-0.901	-0.943	38.710	-0.061	-0.061	0.000	0.000	0.000
94	A	151	LEU	0	0.021	-0.025	35.700	-0.004	-0.004	0.000	0.000	0.000
95	A	152	HIS	0	0.047	0.027	37.250	0.000	0.000	0.000	0.000	0.000
96	A	153	SER	0	0.082	0.035	36.426	0.000	0.000	0.000	0.000	0.000
97	A	154	ASN	0	0.032	0.020	37.980	-0.001	-0.001	0.000	0.000	0.000
98	A	155	GLN	0	-0.023	-0.002	39.479	0.003	0.003	0.000	0.000	0.000
99	A	156	ILE	0	0.028	0.013	33.392	-0.002	-0.002	0.000	0.000	0.000
100	A	157	CYS	0	-0.005	0.016	35.518	-0.002	-0.002	0.000	0.000	0.000
101	A	158	TYR	0	-0.032	-0.017	36.755	0.001	0.001	0.000	0.000	0.000
102	A	159	ASP	-1	-0.786	-0.897	36.052	-0.056	-0.056	0.000	0.000	0.000
103	A	160	LEU	0	0.009	-0.001	30.612	-0.002	-0.002	0.000	0.000	0.000
104	A	161	LYS	1	0.915	0.972	34.201	0.036	0.036	0.000	0.000	0.000
105	A	162	LYS	1	0.874	0.929	36.897	0.047	0.047	0.000	0.000	0.000
106	A	163	LYS	1	0.735	0.884	31.151	0.084	0.084	0.000	0.000	0.000
107	A	164	MET	0	0.012	0.024	31.008	0.000	0.000	0.000	0.000	0.000
108	A	165	LYS	1	0.883	0.945	34.056	0.045	0.045	0.000	0.000	0.000
109	A	166	CYS	0	-0.027	0.029	35.667	0.002	0.002	0.000	0.000	0.000
110	A	167	HIS	0	-0.012	-0.002	37.770	0.001	0.001	0.000	0.000	0.000
111	A	168	SER	0	-0.023	-0.020	38.173	-0.002	-0.002	0.000	0.000	0.000
112	A	169	LYS	1	0.856	0.952	40.052	0.028	0.028	0.000	0.000	0.000
113	A	170	TYR	0	0.010	-0.001	41.448	-0.002	-0.002	0.000	0.000	0.000
114	A	171	LEU	0	0.047	0.012	41.842	0.002	0.002	0.000	0.000	0.000
115	A	172	TYR	0	-0.017	-0.016	44.528	-0.001	-0.001	0.000	0.000	0.000
116	A	173	ALA	0	0.015	-0.005	47.027	0.002	0.002	0.000	0.000	0.000
117	A	174	PRO	0	0.006	0.007	46.431	-0.002	-0.002	0.000	0.000	0.000
118	A	175	ALA	0	0.022	0.015	42.638	0.001	0.001	0.000	0.000	0.000
119	A	176	LEU	0	0.054	0.046	44.445	0.001	0.001	0.000	0.000	0.000
120	A	177	VAL	0	-0.072	-0.042	46.598	0.000	0.000	0.000	0.000	0.000
121	A	178	GLU	-1	-0.834	-0.930	50.224	-0.026	-0.026	0.000	0.000	0.000
122	A	179	ASP	-1	-0.898	-0.941	51.974	-0.018	-0.018	0.000	0.000	0.000
123	A	180	THR	0	0.047	0.009	53.539	0.000	0.000	0.000	0.000	0.000
124	A	181	GLU	-1	-0.928	-0.928	54.558	-0.015	-0.015	0.000	0.000	0.000
125	A	182	MET	0	0.031	0.019	54.784	0.000	0.000	0.000	0.000	0.000
126	A	183	LYS	1	0.903	0.964	47.253	0.023	0.023	0.000	0.000	0.000
127	A	184	THR	0	-0.063	-0.061	51.712	0.000	0.000	0.000	0.000	0.000
128	A	185	ASP	-1	-0.925	-0.961	53.660	-0.016	-0.016	0.000	0.000	0.000
129	A	186	LEU	0	-0.068	-0.035	50.839	0.000	0.000	0.000	0.000	0.000
130	A	187	SER	0	-0.002	-0.011	49.004	0.000	0.000	0.000	0.000	0.000
131	A	188	LYS	1	0.950	0.992	49.949	0.015	0.015	0.000	0.000	0.000
132	A	189	ASN	0	-0.006	0.001	52.075	0.000	0.000	0.000	0.000	0.000
133	A	190	LYS	1	0.948	0.959	51.281	0.014	0.014	0.000	0.000	0.000
134	A	191	TYR	0	0.000	0.004	45.971	0.000	0.000	0.000	0.000	0.000
135	A	192	ILE	0	0.010	0.009	47.058	-0.001	-0.001	0.000	0.000	0.000
136	A	193	SER	0	-0.013	-0.009	46.342	-0.001	-0.001	0.000	0.000	0.000
137	A	194	GLU	-1	-0.886	-0.948	45.431	-0.019	-0.019	0.000	0.000	0.000
138	A	195	VAL	0	-0.009	0.007	42.045	-0.001	-0.001	0.000	0.000	0.000
139	A	196	LEU	0	-0.034	-0.025	41.754	-0.002	-0.002	0.000	0.000	0.000
140	A	197	GLU	-1	-0.872	-0.938	41.299	-0.019	-0.019	0.000	0.000	0.000
141	A	198	GLU	-1	-0.887	-0.958	40.265	-0.024	-0.024	0.000	0.000	0.000
142	A	199	GLY	0	-0.027	-0.019	37.506	-0.001	-0.001	0.000	0.000	0.000
143	A	200	LYS	1	0.817	0.912	36.334	0.019	0.019	0.000	0.000	0.000
144	A	201	THR	0	-0.070	-0.024	36.576	0.001	0.001	0.000	0.000	0.000
145	A	202	VAL	0	-0.071	-0.018	32.414	0.000	0.000	0.000	0.000	0.000
146	A	203	ASP	-1	-0.755	-0.885	29.852	-0.024	-0.024	0.000	0.000	0.000
147	A	204	MET	0	-0.012	-0.010	24.526	-0.001	-0.001	0.000	0.000	0.000
148	A	205	ALA	0	0.018	0.012	28.281	0.001	0.001	0.000	0.000	0.000
149	A	206	ILE	0	-0.034	-0.002	26.225	-0.005	-0.005	0.000	0.000	0.000
150	A	207	VAL	0	-0.002	-0.019	27.631	0.005	0.005	0.000	0.000	0.000
151	A	208	GLY	0	-0.009	0.000	27.479	-0.009	-0.009	0.000	0.000	0.000
152	A	209	VAL	0	0.048	0.021	27.043	0.006	0.006	0.000	0.000	0.000
153	A	210	SER	0	-0.080	-0.049	29.526	-0.010	-0.010	0.000	0.000	0.000
154	A	211	SER	0	0.083	0.035	32.085	0.004	0.004	0.000	0.000	0.000
155	A	212	PRO	0	-0.001	0.008	34.166	-0.002	-0.002	0.000	0.000	0.000
156	A	213	TYR	0	-0.035	-0.022	36.615	0.002	0.002	0.000	0.000	0.000
157	A	214	ASN	0	-0.078	-0.056	34.625	-0.001	-0.001	0.000	0.000	0.000
158	A	215	HIS	0	0.002	0.019	37.279	-0.003	-0.003	0.000	0.000	0.000
159	A	216	SER	0	0.059	0.054	36.466	-0.004	-0.004	0.000	0.000	0.000
160	A	217	THR	0	-0.019	-0.040	35.204	0.001	0.001	0.000	0.000	0.000
161	A	218	MET	0	-0.014	0.000	37.105	0.003	0.003	0.000	0.000	0.000
162	A	219	GLU	-1	-0.852	-0.916	40.265	-0.043	-0.043	0.000	0.000	0.000
163	A	220	GLU	-1	-0.904	-0.954	40.120	-0.050	-0.050	0.000	0.000	0.000
164	A	221	ILE	0	-0.182	-0.097	40.304	0.001	0.001	0.000	0.000	0.000
165	A	222	GLY	0	-0.007	-0.005	43.541	0.002	0.002	0.000	0.000	0.000
166	A	223	TYR	0	-0.150	-0.086	41.322	0.002	0.002	0.000	0.000	0.000
167	A	224	ILE	0	0.026	0.024	41.250	0.001	0.001	0.000	0.000	0.000
168	A	225	ASN	0	0.036	0.017	45.229	-0.002	-0.002	0.000	0.000	0.000
169	A	226	SER	0	0.073	0.015	46.498	-0.001	-0.001	0.000	0.000	0.000
170	A	227	GLU	-1	-0.955	-0.979	47.673	-0.029	-0.029	0.000	0.000	0.000
171	A	228	ASP	-1	-0.822	-0.913	45.753	-0.031	-0.031	0.000	0.000	0.000
172	A	229	ILE	0	-0.061	-0.034	42.462	-0.001	-0.001	0.000	0.000	0.000
173	A	230	GLU	-1	-0.857	-0.945	44.239	-0.035	-0.035	0.000	0.000	0.000
174	A	231	GLU	-1	-0.812	-0.860	46.480	-0.024	-0.024	0.000	0.000	0.000
175	A	232	LEU	0	-0.049	-0.036	40.875	0.001	0.001	0.000	0.000	0.000
176	A	233	ARG	1	0.934	0.967	40.041	0.041	0.041	0.000	0.000	0.000
177	A	234	TYR	0	-0.072	-0.021	43.048	0.002	0.002	0.000	0.000	0.000
178	A	235	LYS	1	0.712	0.838	43.932	0.025	0.025	0.000	0.000	0.000
179	A	236	ASP	-1	-0.916	-0.944	40.157	-0.027	-0.027	0.000	0.000	0.000
180	A	237	VAL	0	-0.076	-0.040	37.935	-0.001	-0.001	0.000	0.000	0.000
181	A	238	VAL	0	0.003	0.000	33.221	-0.001	-0.001	0.000	0.000	0.000
182	A	239	GLY	0	-0.015	-0.021	33.078	-0.005	-0.005	0.000	0.000	0.000
183	A	240	ASP	-1	-0.913	-0.958	33.654	-0.051	-0.051	0.000	0.000	0.000
184	A	241	ILE	0	0.059	0.023	29.468	-0.006	-0.006	0.000	0.000	0.000
185	A	242	ASN	0	-0.042	-0.011	33.268	0.001	0.001	0.000	0.000	0.000
186	A	243	SER	0	0.027	0.015	35.562	0.003	0.003	0.000	0.000	0.000
187	A	244	ARG	1	0.829	0.944	36.954	0.035	0.035	0.000	0.000	0.000
188	A	245	PHE	0	0.042	0.007	36.529	-0.003	-0.003	0.000	0.000	0.000
189	A	246	PHE	0	0.005	0.003	31.088	0.003	0.003	0.000	0.000	0.000
190	A	247	THR	0	0.056	0.014	36.483	-0.002	-0.002	0.000	0.000	0.000
191	A	248	ALA	0	0.032	0.005	33.751	-0.002	-0.002	0.000	0.000	0.000
192	A	249	ASP	-1	-0.923	-0.943	32.790	-0.026	-0.026	0.000	0.000	0.000
193	A	250	GLY	0	0.008	0.000	32.666	0.001	0.001	0.000	0.000	0.000
194	A	251	LYS	1	0.908	0.955	33.522	0.020	0.020	0.000	0.000	0.000
195	A	252	GLU	-1	-0.776	-0.889	37.010	-0.031	-0.031	0.000	0.000	0.000
196	A	253	ALA	0	0.037	0.021	39.350	0.002	0.002	0.000	0.000	0.000
197	A	254	LYS	1	0.918	0.952	41.790	0.017	0.017	0.000	0.000	0.000
198	A	255	THR	0	-0.020	-0.027	43.668	0.000	0.000	0.000	0.000	0.000
199	A	256	GLU	-1	-0.881	-0.949	46.343	-0.026	-0.026	0.000	0.000	0.000
200	A	257	ILE	0	0.149	0.088	43.390	0.000	0.000	0.000	0.000	0.000
201	A	258	ASN	0	0.010	0.001	40.812	-0.002	-0.002	0.000	0.000	0.000
202	A	259	THR	0	-0.107	-0.045	43.852	0.001	0.001	0.000	0.000	0.000
203	A	260	HIS	1	0.792	0.864	46.631	0.025	0.025	0.000	0.000	0.000
204	A	261	VAL	0	0.053	0.036	41.225	0.000	0.000	0.000	0.000	0.000
205	A	262	ILE	0	-0.106	-0.049	44.671	0.002	0.002	0.000	0.000	0.000
206	A	263	GLY	0	0.053	-0.008	40.680	-0.002	-0.002	0.000	0.000	0.000
207	A	264	LEU	0	-0.040	0.009	34.865	0.002	0.002	0.000	0.000	0.000
208	A	265	SER	0	-0.013	0.002	38.159	-0.002	-0.002	0.000	0.000	0.000
209	A	266	LEU	0	0.040	0.002	33.731	-0.001	-0.001	0.000	0.000	0.000
210	A	267	GLU	-1	-0.951	-0.985	34.678	-0.019	-0.019	0.000	0.000	0.000
211	A	268	GLU	-1	-0.938	-0.981	36.011	-0.023	-0.023	0.000	0.000	0.000
212	A	269	LEU	0	-0.010	-0.005	30.552	0.000	0.000	0.000	0.000	0.000
213	A	270	LYS	1	0.934	0.980	30.680	0.019	0.019	0.000	0.000	0.000
214	A	271	ASN	0	-0.052	-0.024	31.493	0.004	0.004	0.000	0.000	0.000
215	A	272	ILE	0	-0.070	-0.020	29.756	0.002	0.002	0.000	0.000	0.000
216	A	273	PRO	0	-0.049	-0.014	28.622	-0.001	-0.001	0.000	0.000	0.000
217	A	274	THR	0	0.023	0.021	23.508	0.000	0.000	0.000	0.000	0.000
218	A	275	VAL	0	-0.024	-0.010	26.137	-0.005	-0.005	0.000	0.000	0.000
219	A	276	VAL	0	0.004	-0.013	22.145	-0.006	-0.006	0.000	0.000	0.000
220	A	277	ALA	0	0.011	0.005	23.386	0.005	0.005	0.000	0.000	0.000
221	A	278	LEU	0	-0.040	-0.015	22.606	-0.015	-0.015	0.000	0.000	0.000
222	A	279	ALA	0	-0.008	-0.015	23.054	0.013	0.013	0.000	0.000	0.000
223	A	280	ASN	0	-0.001	-0.021	23.036	-0.028	-0.028	0.000	0.000	0.000
224	A	281	GLY	0	0.050	0.041	24.551	0.013	0.013	0.000	0.000	0.000
225	A	282	LEU	0	0.057	0.011	22.778	0.007	0.007	0.000	0.000	0.000
226	A	283	GLN	0	0.007	0.001	26.538	0.007	0.007	0.000	0.000	0.000
227	A	284	LYS	1	0.864	0.941	27.349	0.104	0.104	0.000	0.000	0.000
228	A	285	LYS	1	0.876	0.963	24.228	0.095	0.095	0.000	0.000	0.000
229	A	286	GLU	-1	-0.931	-0.966	26.761	-0.050	-0.050	0.000	0.000	0.000
230	A	287	ALA	0	0.028	0.017	29.580	0.003	0.003	0.000	0.000	0.000
231	A	288	LEU	0	-0.007	-0.013	22.469	0.002	0.002	0.000	0.000	0.000
232	A	289	VAL	0	0.005	-0.003	24.053	0.003	0.003	0.000	0.000	0.000
233	A	290	ALA	0	0.008	0.011	26.146	0.006	0.006	0.000	0.000	0.000
234	A	291	ALA	0	-0.013	-0.010	27.566	0.005	0.005	0.000	0.000	0.000
235	A	292	LEU	0	-0.037	-0.018	21.677	0.003	0.003	0.000	0.000	0.000
236	A	293	ASN	0	0.015	0.000	25.312	0.006	0.006	0.000	0.000	0.000
237	A	294	ALA	0	-0.060	-0.005	27.061	0.007	0.007	0.000	0.000	0.000
238	A	295	GLY	0	-0.006	-0.005	26.588	0.004	0.004	0.000	0.000	0.000
239	A	296	LEU	0	-0.056	-0.036	27.676	0.002	0.002	0.000	0.000	0.000
240	A	297	ILE	0	-0.065	-0.029	22.794	-0.003	-0.003	0.000	0.000	0.000
241	A	298	ASP	-1	-0.753	-0.863	22.939	-0.038	-0.038	0.000	0.000	0.000
242	A	299	VAL	0	-0.001	0.002	18.662	-0.003	-0.003	0.000	0.000	0.000
243	A	300	ILE	0	-0.003	0.000	17.801	0.004	0.004	0.000	0.000	0.000
244	A	301	VAL	0	-0.010	0.005	17.891	-0.021	-0.021	0.000	0.000	0.000
245	A	302	ILE	0	-0.035	-0.030	17.193	0.025	0.025	0.000	0.000	0.000
246	A	303	THR	0	0.023	0.019	16.902	-0.036	-0.036	0.000	0.000	0.000
247	A	304	ASP	-1	-0.725	-0.878	13.635	-0.420	-0.420	0.000	0.000	0.000
248	A	305	ARG	1	0.912	0.951	15.542	0.243	0.243	0.000	0.000	0.000
249	A	306	MET	0	-0.062	-0.032	18.731	0.028	0.028	0.000	0.000	0.000
250	A	307	ALA	0	0.055	0.012	15.309	0.023	0.023	0.000	0.000	0.000
251	A	308	GLU	-1	-0.949	-0.972	14.865	-0.299	-0.299	0.000	0.000	0.000
252	A	309	TYR	0	-0.065	-0.021	17.404	0.035	0.035	0.000	0.000	0.000
253	A	310	ILE	0	-0.051	-0.038	19.492	0.023	0.023	0.000	0.000	0.000
254	A	311	LEU	-1	-0.914	-0.939	14.604	-0.072	-0.072	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:58:ACE )