FMO DATABASE

FMODB ID: 49N9N

Calculation Name: 5J1B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J1B

Chain ID: A

ChEMBL ID:

UniProt ID: P32566

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2834605.258891
FMO2-HF: Nuclear repulsion	2745165.555062
FMO2-HF: Total energy	-89439.703829
FMO2-MP2: Total energy	-89704.363454

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:84:ASN)

Summations of interaction energy for fragment #1(A:84:ASN)

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.
3.365	7.268	0.073	-1.784	-2.192	0.004

Interaction energy analysis for fragmet #1(A:84:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.000

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	86	GLY	0	0.039	0.032	2.559	0.507	3.817	0.074	-1.703	-1.681	0.004
4	A	87	VAL	0	-0.008	-0.012	3.334	3.015	3.411	0.001	-0.078	-0.320	0.000
5	A	88	SER	0	0.006	-0.005	4.331	1.598	1.708	-0.001	-0.001	-0.107	0.000
6	A	89	GLU	-1	-0.847	-0.925	4.997	-5.830	-5.743	-0.001	-0.002	-0.084	0.000
7	A	90	THR	0	0.006	-0.001	7.837	0.822	0.822	0.000	0.000	0.000	0.000
8	A	91	LEU	0	-0.052	-0.016	8.706	0.530	0.530	0.000	0.000	0.000	0.000
9	A	92	LEU	0	-0.026	-0.007	10.393	0.369	0.369	0.000	0.000	0.000	0.000
10	A	93	ALA	0	0.007	0.003	12.048	0.292	0.292	0.000	0.000	0.000	0.000
11	A	94	TRP	0	0.043	0.009	13.269	0.247	0.247	0.000	0.000	0.000	0.000
12	A	95	ARG	1	0.934	0.994	15.151	0.909	0.909	0.000	0.000	0.000	0.000
13	A	96	HIS	0	-0.068	-0.059	15.403	0.073	0.073	0.000	0.000	0.000	0.000
14	A	97	ILE	0	0.010	0.012	16.802	0.104	0.104	0.000	0.000	0.000	0.000
15	A	98	ASP	-1	-0.837	-0.904	19.286	-0.795	-0.795	0.000	0.000	0.000	0.000
16	A	99	PHE	0	-0.095	-0.048	20.975	0.072	0.072	0.000	0.000	0.000	0.000
17	A	100	TRP	0	0.072	0.036	22.432	0.045	0.045	0.000	0.000	0.000	0.000
18	A	101	THR	0	0.013	-0.002	23.518	0.052	0.052	0.000	0.000	0.000	0.000
19	A	102	SER	0	-0.083	-0.040	25.650	0.046	0.046	0.000	0.000	0.000	0.000
20	A	103	GLU	-1	-0.976	-0.977	27.196	-0.334	-0.334	0.000	0.000	0.000	0.000
21	A	104	HIS	0	-0.070	-0.046	26.858	0.056	0.056	0.000	0.000	0.000	0.000
22	A	105	ASN	0	-0.046	-0.032	28.814	0.019	0.019	0.000	0.000	0.000	0.000
23	A	106	PRO	0	0.060	0.021	29.256	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	107	ASP	-1	-0.853	-0.918	30.270	-0.356	-0.356	0.000	0.000	0.000	0.000
25	A	108	LEU	0	-0.007	0.009	26.226	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	109	ASN	0	-0.075	-0.041	24.644	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	110	ALA	0	0.010	0.004	26.295	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	111	THR	0	-0.013	0.005	27.045	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	112	LEU	0	-0.063	-0.022	21.801	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	113	SER	0	0.012	0.013	23.128	0.036	0.036	0.000	0.000	0.000	0.000
31	A	114	ASP	-1	-0.891	-0.937	22.580	-0.545	-0.545	0.000	0.000	0.000	0.000
32	A	115	PRO	0	-0.088	-0.047	18.860	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	116	CYS	0	-0.008	0.023	18.606	0.042	0.042	0.000	0.000	0.000	0.000
34	A	117	THR	0	-0.038	-0.054	19.303	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	118	GLN	0	0.010	-0.015	15.884	-0.147	-0.147	0.000	0.000	0.000	0.000
36	A	119	ASN	0	-0.002	0.006	18.968	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	120	ASP	-1	-0.749	-0.825	21.598	-0.503	-0.503	0.000	0.000	0.000	0.000
38	A	121	ILE	0	-0.010	-0.014	15.601	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	122	THR	0	-0.051	-0.043	19.380	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	123	HIS	0	-0.020	-0.020	20.599	0.032	0.032	0.000	0.000	0.000	0.000
41	A	124	ALA	0	0.063	0.046	20.866	0.018	0.018	0.000	0.000	0.000	0.000
42	A	125	GLU	-1	-0.810	-0.895	15.823	-0.888	-0.888	0.000	0.000	0.000	0.000
43	A	126	GLU	-1	-0.928	-0.963	20.510	-0.284	-0.284	0.000	0.000	0.000	0.000
44	A	127	ASP	-1	-0.934	-0.957	23.862	-0.352	-0.352	0.000	0.000	0.000	0.000
45	A	128	LEU	0	-0.117	-0.064	21.428	0.018	0.018	0.000	0.000	0.000	0.000
46	A	129	GLU	-1	-0.970	-0.965	23.136	-0.282	-0.282	0.000	0.000	0.000	0.000
47	A	130	VAL	0	-0.079	-0.040	17.645	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	131	SER	0	-0.017	-0.002	14.401	0.037	0.037	0.000	0.000	0.000	0.000
49	A	132	PHE	0	0.010	-0.011	14.068	-0.108	-0.108	0.000	0.000	0.000	0.000
50	A	133	PRO	0	0.007	-0.006	9.651	-0.076	-0.076	0.000	0.000	0.000	0.000
51	A	134	ASN	0	-0.009	-0.014	5.262	0.757	0.757	0.000	0.000	0.000	0.000
52	A	135	PRO	0	0.003	0.003	5.989	0.344	0.344	0.000	0.000	0.000	0.000
53	A	136	VAL	0	0.035	0.021	8.035	0.389	0.389	0.000	0.000	0.000	0.000
54	A	137	LYS	1	0.818	0.898	11.243	1.322	1.322	0.000	0.000	0.000	0.000
55	A	138	ALA	0	-0.032	-0.021	8.950	0.213	0.213	0.000	0.000	0.000	0.000
56	A	139	SER	0	0.026	0.012	10.996	0.193	0.193	0.000	0.000	0.000	0.000
57	A	140	PHE	0	0.037	0.014	13.333	0.131	0.131	0.000	0.000	0.000	0.000
58	A	141	LYS	1	0.844	0.933	13.222	1.188	1.188	0.000	0.000	0.000	0.000
59	A	142	ILE	0	-0.051	-0.012	12.893	0.041	0.041	0.000	0.000	0.000	0.000
60	A	143	HIS	1	0.815	0.868	16.815	0.960	0.960	0.000	0.000	0.000	0.000
61	A	144	ASP	-1	-0.759	-0.873	18.728	-0.796	-0.796	0.000	0.000	0.000	0.000
62	A	145	GLY	0	-0.025	-0.015	20.372	0.068	0.068	0.000	0.000	0.000	0.000
63	A	146	GLN	0	-0.024	-0.026	22.167	-0.047	-0.047	0.000	0.000	0.000	0.000
64	A	147	GLU	-1	-0.835	-0.933	25.374	-0.424	-0.424	0.000	0.000	0.000	0.000
65	A	148	ASP	-1	-0.815	-0.931	28.748	-0.361	-0.361	0.000	0.000	0.000	0.000
66	A	149	LEU	0	-0.092	-0.020	32.380	0.021	0.021	0.000	0.000	0.000	0.000
67	A	150	GLU	-1	-0.862	-0.917	34.450	-0.256	-0.256	0.000	0.000	0.000	0.000
68	A	151	SER	0	-0.159	-0.097	37.918	0.009	0.009	0.000	0.000	0.000	0.000
69	A	152	MET	0	-0.040	-0.009	36.540	0.018	0.018	0.000	0.000	0.000	0.000
70	A	153	THR	0	-0.024	-0.040	33.555	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	154	GLY	0	-0.024	0.010	34.494	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	155	THR	0	-0.096	-0.042	28.362	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	156	SER	0	0.002	-0.022	29.722	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	157	GLY	0	-0.027	-0.005	27.059	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	158	LEU	0	0.002	0.001	20.539	0.007	0.007	0.000	0.000	0.000	0.000
76	A	159	PHE	0	-0.015	-0.024	18.022	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	160	TYR	0	-0.087	-0.080	23.103	0.009	0.009	0.000	0.000	0.000	0.000
78	A	161	GLY	0	0.061	0.041	26.821	0.027	0.027	0.000	0.000	0.000	0.000
79	A	162	PHE	0	-0.056	-0.019	24.695	0.012	0.012	0.000	0.000	0.000	0.000
80	A	163	GLN	0	0.037	0.028	24.957	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	164	LEU	0	-0.043	-0.025	18.228	-0.051	-0.051	0.000	0.000	0.000	0.000
82	A	165	MET	0	-0.072	-0.023	21.844	0.073	0.073	0.000	0.000	0.000	0.000
83	A	166	THR	0	0.071	0.036	21.549	-0.072	-0.072	0.000	0.000	0.000	0.000
84	A	167	LEU	0	0.011	-0.015	19.351	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	168	ASP	-1	-0.880	-0.935	22.359	-0.471	-0.471	0.000	0.000	0.000	0.000
86	A	169	GLN	0	0.005	0.006	25.335	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	170	VAL	0	-0.003	0.008	19.935	0.013	0.013	0.000	0.000	0.000	0.000
88	A	171	VAL	0	0.024	0.027	23.300	0.011	0.011	0.000	0.000	0.000	0.000
89	A	172	ALA	0	0.000	0.002	25.080	0.033	0.033	0.000	0.000	0.000	0.000
90	A	173	MET	0	0.001	-0.016	25.800	0.044	0.044	0.000	0.000	0.000	0.000
91	A	174	THR	0	-0.008	-0.025	23.240	0.003	0.003	0.000	0.000	0.000	0.000
92	A	175	GLN	0	-0.023	-0.015	25.623	0.039	0.039	0.000	0.000	0.000	0.000
93	A	176	ALA	0	-0.024	0.000	28.829	0.032	0.032	0.000	0.000	0.000	0.000
94	A	177	TRP	0	-0.007	-0.014	26.838	0.046	0.046	0.000	0.000	0.000	0.000
95	A	178	ARG	1	0.828	0.910	22.958	0.513	0.513	0.000	0.000	0.000	0.000
96	A	179	ASN	0	-0.045	-0.033	29.500	0.038	0.038	0.000	0.000	0.000	0.000
97	A	180	VAL	0	-0.016	0.004	31.575	0.028	0.028	0.000	0.000	0.000	0.000
98	A	181	ALA	0	0.045	0.015	29.332	0.021	0.021	0.000	0.000	0.000	0.000
99	A	182	LYS	1	0.968	0.994	31.453	0.296	0.296	0.000	0.000	0.000	0.000
100	A	183	ASN	0	-0.036	-0.028	34.184	0.031	0.031	0.000	0.000	0.000	0.000
101	A	184	LEU	0	0.005	0.002	33.172	0.018	0.018	0.000	0.000	0.000	0.000
102	A	185	ASN	0	-0.026	0.002	32.069	0.010	0.010	0.000	0.000	0.000	0.000
103	A	186	LYS	1	0.872	0.929	35.876	0.216	0.216	0.000	0.000	0.000	0.000
104	A	187	ARG	1	0.903	0.961	38.756	0.216	0.216	0.000	0.000	0.000	0.000
105	A	188	SER	0	0.026	0.034	36.603	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	218	PRO	0	0.049	0.018	34.534	0.008	0.008	0.000	0.000	0.000	0.000
107	A	219	ASP	-1	-0.915	-0.943	32.545	-0.230	-0.230	0.000	0.000	0.000	0.000
108	A	220	GLN	0	-0.049	-0.040	28.351	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	221	LYS	1	0.830	0.896	27.104	0.272	0.272	0.000	0.000	0.000	0.000
110	A	222	SER	0	-0.006	-0.009	21.057	-0.042	-0.042	0.000	0.000	0.000	0.000
111	A	223	ILE	0	-0.054	-0.011	21.261	0.056	0.056	0.000	0.000	0.000	0.000
112	A	224	PRO	0	0.121	0.030	16.853	-0.051	-0.051	0.000	0.000	0.000	0.000
113	A	225	PRO	0	0.012	0.018	20.076	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	226	ASN	0	-0.040	-0.029	20.732	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	227	ALA	0	0.051	0.042	16.636	0.017	0.017	0.000	0.000	0.000	0.000
116	A	228	VAL	0	0.061	0.042	17.432	-0.071	-0.071	0.000	0.000	0.000	0.000
117	A	229	GLN	0	-0.043	-0.031	19.935	0.098	0.098	0.000	0.000	0.000	0.000
118	A	230	PRO	0	-0.001	0.009	22.894	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	231	VAL	0	-0.015	-0.020	25.280	0.039	0.039	0.000	0.000	0.000	0.000
120	A	232	TYR	0	0.018	-0.001	26.998	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	233	ALA	0	0.010	0.001	27.114	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	234	HIS	0	0.039	0.018	22.918	0.013	0.013	0.000	0.000	0.000	0.000
123	A	235	PRO	0	-0.016	-0.017	24.467	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	236	ALA	0	0.026	0.017	19.685	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	237	TRP	0	-0.071	-0.017	19.444	-0.060	-0.060	0.000	0.000	0.000	0.000
126	A	238	ILE	0	0.039	0.021	18.083	0.065	0.065	0.000	0.000	0.000	0.000
127	A	239	PRO	0	-0.047	-0.008	19.182	-0.111	-0.111	0.000	0.000	0.000	0.000
128	A	240	LEU	0	0.017	-0.014	15.340	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	241	ILE	0	0.014	0.022	19.054	0.003	0.003	0.000	0.000	0.000	0.000
130	A	242	THR	0	-0.043	-0.028	22.001	0.028	0.028	0.000	0.000	0.000	0.000
131	A	243	ASP	-1	-0.832	-0.923	25.731	-0.479	-0.479	0.000	0.000	0.000	0.000
132	A	244	ASN	0	-0.025	-0.008	28.714	0.017	0.017	0.000	0.000	0.000	0.000
133	A	245	ALA	0	0.015	0.007	30.945	0.033	0.033	0.000	0.000	0.000	0.000
134	A	246	GLY	0	-0.027	-0.021	31.155	0.016	0.016	0.000	0.000	0.000	0.000
135	A	247	ASN	0	-0.042	-0.039	27.560	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	248	HIS	0	0.044	0.014	23.240	0.029	0.029	0.000	0.000	0.000	0.000
137	A	249	ILE	0	0.025	0.021	18.408	0.004	0.004	0.000	0.000	0.000	0.000
138	A	250	GLY	0	0.022	0.006	18.284	0.022	0.022	0.000	0.000	0.000	0.000
139	A	251	VAL	0	-0.006	0.015	12.934	-0.081	-0.081	0.000	0.000	0.000	0.000
140	A	252	ASP	-1	-0.789	-0.896	15.303	-0.665	-0.665	0.000	0.000	0.000	0.000
141	A	253	LEU	0	-0.021	-0.020	14.277	-0.138	-0.138	0.000	0.000	0.000	0.000
142	A	254	ALA	0	-0.026	-0.018	16.355	0.114	0.114	0.000	0.000	0.000	0.000
143	A	255	PRO	0	0.002	0.033	14.048	0.056	0.056	0.000	0.000	0.000	0.000
144	A	256	GLY	0	-0.018	-0.009	17.075	0.093	0.093	0.000	0.000	0.000	0.000
145	A	257	PRO	0	-0.023	-0.028	17.199	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	258	ASN	0	-0.079	-0.030	16.547	0.082	0.082	0.000	0.000	0.000	0.000
147	A	259	GLY	0	0.030	0.018	14.857	-0.053	-0.053	0.000	0.000	0.000	0.000
148	A	260	LYS	1	0.878	0.959	5.300	3.580	3.580	0.000	0.000	0.000	0.000
149	A	261	TYR	0	-0.001	-0.014	10.560	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	262	ALA	0	-0.012	-0.018	9.840	-0.392	-0.392	0.000	0.000	0.000	0.000
151	A	263	GLN	0	-0.040	-0.014	11.275	-0.361	-0.361	0.000	0.000	0.000	0.000
152	A	264	ILE	0	-0.017	-0.012	12.159	0.148	0.148	0.000	0.000	0.000	0.000
153	A	265	ILE	0	-0.025	-0.019	14.828	0.090	0.090	0.000	0.000	0.000	0.000
154	A	266	THR	0	0.013	0.012	18.282	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	267	PHE	0	-0.017	-0.031	21.411	0.049	0.049	0.000	0.000	0.000	0.000
156	A	268	GLY	0	0.074	0.027	24.578	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	269	ARG	1	0.870	0.943	28.159	0.350	0.350	0.000	0.000	0.000	0.000
158	A	270	ASP	-1	-0.870	-0.918	30.841	-0.343	-0.343	0.000	0.000	0.000	0.000
159	A	271	PHE	0	-0.046	-0.011	25.041	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	272	ASP	-1	-0.799	-0.878	27.579	-0.337	-0.337	0.000	0.000	0.000	0.000
161	A	273	THR	0	-0.096	-0.050	25.449	0.014	0.014	0.000	0.000	0.000	0.000
162	A	274	LYS	1	0.836	0.929	22.337	0.440	0.440	0.000	0.000	0.000	0.000
163	A	275	PHE	0	0.015	-0.004	20.870	0.039	0.039	0.000	0.000	0.000	0.000
164	A	276	VAL	0	0.025	0.016	14.223	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	277	ILE	0	-0.037	-0.021	16.148	0.036	0.036	0.000	0.000	0.000	0.000
166	A	278	ALA	0	-0.003	0.002	11.752	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	279	GLU	-1	-0.908	-0.953	7.572	-1.887	-1.887	0.000	0.000	0.000	0.000
168	A	280	ASN	0	0.022	0.011	5.718	0.283	0.283	0.000	0.000	0.000	0.000
169	A	281	TRP	0	0.075	0.006	9.453	0.232	0.232	0.000	0.000	0.000	0.000
170	A	282	GLY	0	0.055	0.031	8.300	0.369	0.369	0.000	0.000	0.000	0.000
171	A	283	GLU	-1	-0.926	-0.981	6.863	-3.188	-3.188	0.000	0.000	0.000	0.000
172	A	284	PHE	0	-0.042	-0.014	10.164	0.492	0.492	0.000	0.000	0.000	0.000
173	A	285	LEU	0	0.053	0.031	11.919	0.258	0.258	0.000	0.000	0.000	0.000
174	A	286	LEU	0	0.023	0.014	10.287	0.261	0.261	0.000	0.000	0.000	0.000
175	A	287	SER	0	-0.105	-0.054	13.485	0.301	0.301	0.000	0.000	0.000	0.000
176	A	288	PHE	0	0.042	0.014	15.648	0.157	0.157	0.000	0.000	0.000	0.000
177	A	289	ALA	0	0.051	0.024	16.078	0.119	0.119	0.000	0.000	0.000	0.000
178	A	290	ASN	0	-0.031	-0.031	14.697	0.215	0.215	0.000	0.000	0.000	0.000
179	A	291	ASP	-1	-0.741	-0.817	18.567	-0.655	-0.655	0.000	0.000	0.000	0.000
180	A	292	LEU	0	0.006	0.008	21.085	0.080	0.080	0.000	0.000	0.000	0.000
181	A	293	GLU	-1	-0.841	-0.911	19.662	-0.594	-0.594	0.000	0.000	0.000	0.000
182	A	294	ALA	0	-0.092	-0.030	22.497	0.067	0.067	0.000	0.000	0.000	0.000
183	A	295	GLY	0	-0.072	-0.048	24.136	0.052	0.052	0.000	0.000	0.000	0.000
184	A	296	ASN	0	-0.051	-0.022	23.530	0.084	0.084	0.000	0.000	0.000	0.000
185	A	297	TRP	0	-0.005	0.012	26.176	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	298	TYR	0	-0.068	-0.037	28.779	0.036	0.036	0.000	0.000	0.000	0.000
187	A	299	LEU	0	0.058	0.042	31.377	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	300	VAL	0	-0.019	0.006	33.992	0.028	0.028	0.000	0.000	0.000	0.000
189	A	310	ASP	-1	-0.947	-0.978	33.907	-0.309	-0.309	0.000	0.000	0.000	0.000
190	A	311	GLY	0	-0.023	-0.022	34.556	0.014	0.014	0.000	0.000	0.000	0.000
191	A	312	GLU	-1	-0.877	-0.935	32.544	-0.430	-0.430	0.000	0.000	0.000	0.000
192	A	313	LEU	0	0.000	0.020	26.004	0.016	0.016	0.000	0.000	0.000	0.000
193	A	314	VAL	0	-0.005	-0.009	29.800	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	315	PHE	0	0.026	0.011	24.086	0.006	0.006	0.000	0.000	0.000	0.000
195	A	316	ARG	1	0.940	0.965	28.544	0.372	0.372	0.000	0.000	0.000	0.000
196	A	317	ASP	-1	-0.814	-0.851	26.538	-0.437	-0.437	0.000	0.000	0.000	0.000
197	A	318	LYS	1	0.984	0.998	28.266	0.396	0.396	0.000	0.000	0.000	0.000
198	A	319	LYS	1	0.836	0.902	25.121	0.437	0.437	0.000	0.000	0.000	0.000
199	A	320	SER	0	-0.067	-0.062	29.998	0.026	0.026	0.000	0.000	0.000	0.000
200	A	321	ASN	0	-0.062	-0.035	32.037	0.007	0.007	0.000	0.000	0.000	0.000
201	A	322	GLY	0	0.014	0.027	32.514	0.014	0.014	0.000	0.000	0.000	0.000
202	A	323	PRO	0	-0.018	-0.018	33.622	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	324	ILE	0	0.028	0.005	32.538	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	325	GLN	0	-0.072	-0.028	29.377	0.008	0.008	0.000	0.000	0.000	0.000
205	A	326	ASP	-1	-0.751	-0.878	28.729	-0.515	-0.515	0.000	0.000	0.000	0.000
206	A	327	TYR	0	0.037	-0.005	20.666	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	328	PHE	0	0.089	0.046	23.733	-0.056	-0.056	0.000	0.000	0.000	0.000
208	A	329	GLU	-1	-0.892	-0.940	24.835	-0.426	-0.426	0.000	0.000	0.000	0.000
209	A	330	VAL	0	-0.046	-0.006	22.938	0.011	0.011	0.000	0.000	0.000	0.000
210	A	331	LEU	0	0.019	0.008	18.925	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	332	LYS	1	0.857	0.942	21.062	0.446	0.446	0.000	0.000	0.000	0.000
212	A	333	ARG	1	0.858	0.912	23.103	0.427	0.427	0.000	0.000	0.000	0.000
213	A	334	ARG	1	0.822	0.875	19.329	0.787	0.787	0.000	0.000	0.000	0.000
214	A	335	THR	0	0.012	0.013	18.437	-0.035	-0.035	0.000	0.000	0.000	0.000
215	A	336	TRP	0	-0.052	-0.028	19.728	0.031	0.031	0.000	0.000	0.000	0.000
216	A	337	ILE	0	-0.006	-0.014	21.364	0.035	0.035	0.000	0.000	0.000	0.000
217	A	338	LYS	1	0.870	0.927	13.131	0.992	0.992	0.000	0.000	0.000	0.000
218	A	339	TYR	0	0.029	0.003	18.786	0.058	0.058	0.000	0.000	0.000	0.000
219	A	340	GLN	0	-0.038	-0.032	19.909	0.044	0.044	0.000	0.000	0.000	0.000
220	A	341	LEU	0	-0.008	-0.013	20.156	0.048	0.048	0.000	0.000	0.000	0.000
221	A	342	GLU	-1	-0.823	-0.891	14.757	-0.654	-0.654	0.000	0.000	0.000	0.000
222	A	343	ARG	1	0.872	0.940	19.110	0.276	0.276	0.000	0.000	0.000	0.000
223	A	344	PRO	0	-0.039	-0.016	21.730	0.031	0.031	0.000	0.000	0.000	0.000
224	A	345	HIS	0	-0.020	0.015	18.482	0.078	0.078	0.000	0.000	0.000	0.000
225	A	346	ARG	1	0.849	0.891	19.204	-0.081	-0.081	0.000	0.000	0.000	0.000
226	A	347	ASP	-1	-0.873	-0.895	18.625	0.155	0.155	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:84:ASN)