FMO DATABASE

FMODB ID: NN7NQ

Calculation Name: 1OJX-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OJX

Chain ID: B

ChEMBL ID:

UniProt ID: P58315

Base Structure: X-ray

Registration Date: 2023-09-23

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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3241404.5304
FMO2-HF: Nuclear repulsion	3146543.908694
FMO2-HF: Total energy	-94860.621705
FMO2-MP2: Total energy	-95141.381068

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(B:3:ASN)

Summations of interaction energy for fragment #1(B:3: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.
-38.411	-29.601	8.569	-6.597	-10.783	0.025

Interaction energy analysis for fragmet #1(B:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : -0.001

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	B	5	THR	0	-0.004	-0.004	2.502	-7.941	-4.459	2.154	-2.175	-3.461	0.022
4	B	6	GLU	-1	-0.949	-0.979	2.111	-32.207	-27.309	6.407	-4.274	-7.031	0.002
5	B	7	LYS	1	0.903	0.969	4.086	-3.217	-2.833	0.009	-0.148	-0.246	0.001
6	B	8	PHE	0	0.021	-0.002	6.057	-0.701	-0.701	0.000	0.000	0.000	0.000
7	B	9	LEU	0	0.011	-0.004	6.187	-0.791	-0.791	0.000	0.000	0.000	0.000
8	B	10	ARG	1	0.956	0.988	8.165	0.379	0.379	0.000	0.000	0.000	0.000
9	B	11	ILE	0	-0.067	-0.034	10.120	-0.164	-0.164	0.000	0.000	0.000	0.000
10	B	12	PHE	0	-0.004	-0.009	11.284	-0.117	-0.117	0.000	0.000	0.000	0.000
11	B	13	ALA	0	0.019	0.015	11.496	0.011	0.011	0.000	0.000	0.000	0.000
12	B	14	ARG	1	1.003	1.007	13.277	-0.144	-0.144	0.000	0.000	0.000	0.000
13	B	15	ARG	1	0.786	0.890	14.611	-0.283	-0.283	0.000	0.000	0.000	0.000
14	B	16	GLY	0	0.000	0.017	14.035	-0.056	-0.056	0.000	0.000	0.000	0.000
15	B	17	LYS	1	0.920	0.961	14.525	-0.087	-0.087	0.000	0.000	0.000	0.000
16	B	18	SER	0	-0.048	-0.024	14.291	0.006	0.006	0.000	0.000	0.000	0.000
17	B	19	ILE	0	0.017	0.012	16.429	0.003	0.003	0.000	0.000	0.000	0.000
18	B	20	ILE	0	-0.036	-0.003	15.441	-0.009	-0.009	0.000	0.000	0.000	0.000
19	B	21	LEU	0	0.015	0.000	19.311	-0.014	-0.014	0.000	0.000	0.000	0.000
20	B	22	ALA	0	-0.046	-0.035	22.025	0.030	0.030	0.000	0.000	0.000	0.000
21	B	23	TYR	0	-0.037	-0.063	23.129	-0.041	-0.041	0.000	0.000	0.000	0.000
22	B	24	ASP	-1	-0.876	-0.935	23.931	0.580	0.580	0.000	0.000	0.000	0.000
23	B	25	HIS	0	-0.017	-0.013	25.972	0.013	0.013	0.000	0.000	0.000	0.000
24	B	26	GLY	0	0.040	0.020	29.103	-0.018	-0.018	0.000	0.000	0.000	0.000
25	B	27	ILE	0	-0.042	-0.013	27.903	-0.019	-0.019	0.000	0.000	0.000	0.000
26	B	28	GLU	-1	-0.913	-0.964	26.422	0.514	0.514	0.000	0.000	0.000	0.000
27	B	29	HIS	0	-0.075	-0.053	28.800	-0.026	-0.026	0.000	0.000	0.000	0.000
28	B	30	GLY	0	0.025	0.036	32.814	-0.022	-0.022	0.000	0.000	0.000	0.000
29	B	31	PRO	0	0.014	-0.024	34.568	0.005	0.005	0.000	0.000	0.000	0.000
30	B	32	ALA	0	-0.011	0.012	36.391	-0.010	-0.010	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.853	-0.947	34.408	0.259	0.259	0.000	0.000	0.000	0.000
32	B	34	PHE	0	-0.023	-0.023	31.654	0.001	0.001	0.000	0.000	0.000	0.000
33	B	35	MET	0	-0.025	-0.006	36.490	-0.011	-0.011	0.000	0.000	0.000	0.000
34	B	36	ASP	-1	-0.958	-0.971	37.955	0.183	0.183	0.000	0.000	0.000	0.000
35	B	37	ASN	0	-0.069	-0.052	34.844	-0.024	-0.024	0.000	0.000	0.000	0.000
36	B	38	PRO	0	0.051	0.028	37.053	0.012	0.012	0.000	0.000	0.000	0.000
37	B	39	ASP	-1	-0.855	-0.920	36.280	0.159	0.159	0.000	0.000	0.000	0.000
38	B	40	SER	0	-0.103	-0.054	33.009	0.014	0.014	0.000	0.000	0.000	0.000
39	B	41	ALA	0	-0.012	0.007	32.921	0.022	0.022	0.000	0.000	0.000	0.000
40	B	42	ASP	-1	-0.872	-0.922	34.576	0.201	0.201	0.000	0.000	0.000	0.000
41	B	43	PRO	0	-0.014	-0.018	29.532	0.005	0.005	0.000	0.000	0.000	0.000
42	B	44	GLU	-1	-0.889	-0.946	29.893	0.177	0.177	0.000	0.000	0.000	0.000
43	B	45	TYR	0	-0.028	-0.012	31.392	-0.004	-0.004	0.000	0.000	0.000	0.000
44	B	46	ILE	0	-0.038	-0.017	26.613	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	47	LEU	0	0.024	0.013	25.077	0.016	0.016	0.000	0.000	0.000	0.000
46	B	48	ARG	1	0.960	0.983	27.425	-0.167	-0.167	0.000	0.000	0.000	0.000
47	B	49	LEU	0	-0.011	0.015	28.752	-0.014	-0.014	0.000	0.000	0.000	0.000
48	B	50	ALA	0	-0.009	-0.012	23.699	-0.006	-0.006	0.000	0.000	0.000	0.000
49	B	51	ARG	1	0.936	0.978	25.011	-0.134	-0.134	0.000	0.000	0.000	0.000
50	B	52	ASP	-1	-0.930	-0.971	26.478	0.101	0.101	0.000	0.000	0.000	0.000
51	B	53	ALA	0	-0.082	-0.046	26.559	-0.022	-0.022	0.000	0.000	0.000	0.000
52	B	54	GLY	0	-0.003	0.013	24.517	-0.008	-0.008	0.000	0.000	0.000	0.000
53	B	55	PHE	0	-0.029	-0.019	21.599	0.005	0.005	0.000	0.000	0.000	0.000
54	B	56	ASP	-1	-0.784	-0.866	16.372	0.333	0.333	0.000	0.000	0.000	0.000
55	B	57	GLY	0	0.021	0.001	17.643	0.032	0.032	0.000	0.000	0.000	0.000
56	B	58	VAL	0	-0.007	0.013	18.803	-0.034	-0.034	0.000	0.000	0.000	0.000
57	B	59	VAL	0	-0.032	-0.007	18.574	0.073	0.073	0.000	0.000	0.000	0.000
58	B	60	PHE	0	0.038	0.018	20.910	-0.055	-0.055	0.000	0.000	0.000	0.000
59	B	61	GLN	0	0.035	-0.003	22.332	0.052	0.052	0.000	0.000	0.000	0.000
60	B	62	ARG	1	0.907	0.931	24.411	-0.480	-0.480	0.000	0.000	0.000	0.000
61	B	63	GLY	0	-0.008	0.008	25.281	-0.026	-0.026	0.000	0.000	0.000	0.000
62	B	64	ILE	0	0.005	-0.001	27.088	-0.025	-0.025	0.000	0.000	0.000	0.000
63	B	65	ALA	0	0.012	-0.005	23.545	-0.022	-0.022	0.000	0.000	0.000	0.000
64	B	66	GLU	-1	-0.878	-0.934	25.602	0.286	0.286	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.821	0.902	27.503	-0.297	-0.297	0.000	0.000	0.000	0.000
66	B	68	TYR	0	0.023	0.009	28.927	-0.016	-0.016	0.000	0.000	0.000	0.000
67	B	69	TYR	0	-0.114	-0.053	20.557	-0.006	-0.006	0.000	0.000	0.000	0.000
68	B	70	ASP	-1	-0.778	-0.874	26.067	0.207	0.207	0.000	0.000	0.000	0.000
69	B	71	GLY	0	-0.032	-0.014	22.192	-0.027	-0.027	0.000	0.000	0.000	0.000
70	B	72	SER	0	-0.114	-0.068	22.555	-0.017	-0.017	0.000	0.000	0.000	0.000
71	B	73	VAL	0	-0.007	0.001	20.586	-0.019	-0.019	0.000	0.000	0.000	0.000
72	B	74	PRO	0	0.006	0.029	16.267	0.023	0.023	0.000	0.000	0.000	0.000
73	B	75	LEU	0	0.045	0.035	17.967	0.040	0.040	0.000	0.000	0.000	0.000
74	B	76	ILE	0	-0.030	-0.022	14.593	0.103	0.103	0.000	0.000	0.000	0.000
75	B	77	LEU	0	0.032	0.007	17.051	-0.094	-0.094	0.000	0.000	0.000	0.000
76	B	78	LYS	1	0.822	0.917	18.277	-0.655	-0.655	0.000	0.000	0.000	0.000
77	B	79	LEU	0	0.023	0.005	16.855	-0.075	-0.075	0.000	0.000	0.000	0.000
78	B	80	ASN	0	0.020	0.023	20.912	-0.022	-0.022	0.000	0.000	0.000	0.000
79	B	81	GLY	0	-0.005	0.006	23.348	0.014	0.014	0.000	0.000	0.000	0.000
80	B	82	LYS	1	0.878	0.959	26.535	-0.442	-0.442	0.000	0.000	0.000	0.000
81	B	83	THR	0	0.084	0.038	29.601	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	84	THR	0	-0.053	-0.035	32.524	0.006	0.006	0.000	0.000	0.000	0.000
83	B	85	LEU	0	0.021	0.013	34.449	-0.012	-0.012	0.000	0.000	0.000	0.000
84	B	86	TYR	0	-0.097	-0.048	32.835	-0.018	-0.018	0.000	0.000	0.000	0.000
85	B	87	ASN	0	0.025	-0.002	35.942	0.006	0.006	0.000	0.000	0.000	0.000
86	B	88	GLY	0	-0.007	0.009	36.092	-0.007	-0.007	0.000	0.000	0.000	0.000
87	B	89	GLU	-1	-0.856	-0.925	32.402	0.354	0.354	0.000	0.000	0.000	0.000
88	B	90	PRO	0	-0.024	0.004	28.884	0.011	0.011	0.000	0.000	0.000	0.000
89	B	91	VAL	0	0.033	0.014	27.535	0.027	0.027	0.000	0.000	0.000	0.000
90	B	92	SER	0	0.018	0.001	24.931	-0.022	-0.022	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.029	0.027	24.657	0.049	0.049	0.000	0.000	0.000	0.000
92	B	94	ALA	0	-0.019	-0.021	21.845	-0.006	-0.006	0.000	0.000	0.000	0.000
93	B	95	ASN	0	-0.054	-0.029	23.709	-0.041	-0.041	0.000	0.000	0.000	0.000
94	B	96	CYS	0	-0.011	-0.011	21.449	-0.062	-0.062	0.000	0.000	0.000	0.000
95	B	97	SER	0	0.007	0.003	20.591	0.070	0.070	0.000	0.000	0.000	0.000
96	B	98	VAL	0	0.031	-0.004	13.969	-0.020	-0.020	0.000	0.000	0.000	0.000
97	B	99	GLU	-1	-0.910	-0.951	17.185	0.497	0.497	0.000	0.000	0.000	0.000
98	B	100	GLU	-1	-0.792	-0.893	18.501	0.445	0.445	0.000	0.000	0.000	0.000
99	B	101	ALA	0	-0.014	-0.013	17.326	-0.041	-0.041	0.000	0.000	0.000	0.000
100	B	102	VAL	0	-0.009	-0.007	14.442	-0.025	-0.025	0.000	0.000	0.000	0.000
101	B	103	SER	0	-0.048	-0.014	17.149	-0.076	-0.076	0.000	0.000	0.000	0.000
102	B	104	LEU	0	-0.025	-0.011	20.696	-0.043	-0.043	0.000	0.000	0.000	0.000
103	B	105	GLY	0	0.022	0.020	18.947	-0.020	-0.020	0.000	0.000	0.000	0.000
104	B	106	ALA	0	-0.061	-0.014	16.512	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	107	SER	0	-0.025	-0.017	13.120	-0.061	-0.061	0.000	0.000	0.000	0.000
106	B	108	ALA	0	-0.014	-0.023	11.712	0.211	0.211	0.000	0.000	0.000	0.000
107	B	109	VAL	0	0.014	0.022	12.958	-0.253	-0.253	0.000	0.000	0.000	0.000
108	B	110	GLY	0	0.009	0.002	13.975	0.235	0.235	0.000	0.000	0.000	0.000
109	B	111	TYR	0	-0.023	-0.049	16.526	-0.105	-0.105	0.000	0.000	0.000	0.000
110	B	112	THR	0	-0.053	-0.029	17.856	0.068	0.068	0.000	0.000	0.000	0.000
111	B	113	ILE	0	0.041	0.035	18.186	-0.043	-0.043	0.000	0.000	0.000	0.000
112	B	114	TYR	0	-0.033	-0.038	21.530	-0.014	-0.014	0.000	0.000	0.000	0.000
113	B	115	PRO	0	0.021	0.008	21.805	-0.044	-0.044	0.000	0.000	0.000	0.000
114	B	116	GLY	0	0.013	0.004	24.591	-0.028	-0.028	0.000	0.000	0.000	0.000
115	B	117	SER	0	-0.013	-0.019	27.789	-0.050	-0.050	0.000	0.000	0.000	0.000
116	B	118	GLY	0	0.035	0.023	29.533	0.011	0.011	0.000	0.000	0.000	0.000
117	B	119	PHE	0	-0.064	-0.039	28.866	-0.006	-0.006	0.000	0.000	0.000	0.000
118	B	120	GLU	-1	-0.893	-0.956	25.119	0.590	0.590	0.000	0.000	0.000	0.000
119	B	121	TRP	0	0.076	0.024	24.445	0.059	0.059	0.000	0.000	0.000	0.000
120	B	122	LYS	1	0.942	0.989	24.777	-0.426	-0.426	0.000	0.000	0.000	0.000
121	B	123	MET	0	-0.013	0.009	22.288	0.027	0.027	0.000	0.000	0.000	0.000
122	B	124	PHE	0	0.001	0.000	20.145	0.100	0.100	0.000	0.000	0.000	0.000
123	B	125	GLU	-1	-0.947	-0.966	19.834	0.615	0.615	0.000	0.000	0.000	0.000
124	B	126	GLU	-1	-0.882	-0.929	20.927	0.715	0.715	0.000	0.000	0.000	0.000
125	B	127	LEU	0	0.013	0.005	15.154	0.057	0.057	0.000	0.000	0.000	0.000
126	B	128	ALA	0	0.029	0.025	15.927	0.167	0.167	0.000	0.000	0.000	0.000
127	B	129	ARG	1	0.906	0.947	15.869	-0.600	-0.600	0.000	0.000	0.000	0.000
128	B	130	ILE	0	0.039	0.029	14.752	0.050	0.050	0.000	0.000	0.000	0.000
129	B	131	LYS	1	0.917	0.957	7.204	-4.103	-4.103	0.000	0.000	0.000	0.000
130	B	132	ARG	1	0.928	0.958	11.332	-0.623	-0.623	0.000	0.000	0.000	0.000
131	B	133	ASP	-1	-0.886	-0.951	12.610	1.045	1.045	0.000	0.000	0.000	0.000
132	B	134	ALA	0	-0.010	-0.008	10.068	-0.071	-0.071	0.000	0.000	0.000	0.000
133	B	135	VAL	0	-0.033	-0.018	7.265	0.165	0.165	0.000	0.000	0.000	0.000
134	B	136	LYS	1	0.905	0.969	8.662	-0.842	-0.842	0.000	0.000	0.000	0.000
135	B	137	PHE	0	-0.033	-0.032	11.341	-0.210	-0.210	0.000	0.000	0.000	0.000
136	B	138	ASP	-1	-0.912	-0.937	5.338	0.968	0.968	0.000	0.000	0.000	0.000
137	B	139	LEU	0	-0.037	-0.021	8.043	-0.343	-0.343	0.000	0.000	0.000	0.000
138	B	140	PRO	0	-0.089	-0.039	7.305	0.263	0.263	0.000	0.000	0.000	0.000
139	B	141	LEU	0	-0.004	0.009	8.690	-0.729	-0.729	0.000	0.000	0.000	0.000
140	B	142	VAL	0	0.002	-0.003	10.259	0.357	0.357	0.000	0.000	0.000	0.000
141	B	143	VAL	0	0.032	0.005	12.578	-0.283	-0.283	0.000	0.000	0.000	0.000
142	B	144	TRP	0	-0.048	-0.015	15.027	-0.040	-0.040	0.000	0.000	0.000	0.000
143	B	145	SER	0	0.011	-0.011	17.529	-0.067	-0.067	0.000	0.000	0.000	0.000
144	B	146	TYR	0	-0.043	-0.040	19.408	-0.054	-0.054	0.000	0.000	0.000	0.000
145	B	147	PRO	0	0.045	0.021	22.385	-0.025	-0.025	0.000	0.000	0.000	0.000
146	B	148	ARG	1	0.826	0.894	25.301	-0.493	-0.493	0.000	0.000	0.000	0.000
147	B	149	GLY	0	0.073	0.043	28.695	0.013	0.013	0.000	0.000	0.000	0.000
148	B	150	GLY	0	0.058	0.029	31.134	0.009	0.009	0.000	0.000	0.000	0.000
149	B	151	LYS	1	0.915	0.942	31.883	-0.329	-0.329	0.000	0.000	0.000	0.000
150	B	152	VAL	0	-0.050	-0.001	28.151	-0.012	-0.012	0.000	0.000	0.000	0.000
151	B	153	VAL	0	0.033	0.023	31.347	-0.011	-0.011	0.000	0.000	0.000	0.000
152	B	154	ASN	0	0.002	-0.008	32.320	0.006	0.006	0.000	0.000	0.000	0.000
153	B	155	GLU	-1	-0.771	-0.891	27.407	0.447	0.447	0.000	0.000	0.000	0.000
154	B	156	THR	0	-0.049	-0.024	26.794	0.032	0.032	0.000	0.000	0.000	0.000
155	B	157	ALA	0	0.022	0.025	28.207	-0.012	-0.012	0.000	0.000	0.000	0.000
156	B	158	PRO	0	0.039	0.000	26.488	0.036	0.036	0.000	0.000	0.000	0.000
157	B	159	GLU	-1	-0.879	-0.949	25.150	0.345	0.345	0.000	0.000	0.000	0.000
158	B	160	ILE	0	-0.009	0.011	25.233	0.038	0.038	0.000	0.000	0.000	0.000
159	B	161	VAL	0	0.007	0.002	21.586	0.062	0.062	0.000	0.000	0.000	0.000
160	B	162	ALA	0	0.018	0.003	20.650	0.078	0.078	0.000	0.000	0.000	0.000
161	B	163	TYR	0	-0.010	0.003	20.147	0.044	0.044	0.000	0.000	0.000	0.000
162	B	164	ALA	0	-0.026	-0.016	20.174	0.071	0.071	0.000	0.000	0.000	0.000
163	B	165	ALA	0	0.022	0.006	16.332	0.120	0.120	0.000	0.000	0.000	0.000
164	B	166	ARG	1	0.819	0.904	15.467	-0.574	-0.574	0.000	0.000	0.000	0.000
165	B	167	ILE	0	0.016	-0.001	16.130	0.095	0.095	0.000	0.000	0.000	0.000
166	B	168	ALA	0	0.012	0.000	14.041	0.083	0.083	0.000	0.000	0.000	0.000
167	B	169	LEU	0	-0.041	-0.011	10.266	0.263	0.263	0.000	0.000	0.000	0.000
168	B	170	GLU	-1	-0.886	-0.938	12.024	1.055	1.055	0.000	0.000	0.000	0.000
169	B	171	LEU	0	-0.030	-0.009	14.234	0.004	0.004	0.000	0.000	0.000	0.000
170	B	172	GLY	0	-0.025	-0.004	10.105	0.004	0.004	0.000	0.000	0.000	0.000
171	B	173	ALA	0	-0.030	-0.007	9.252	0.543	0.543	0.000	0.000	0.000	0.000
172	B	174	ASP	-1	-0.809	-0.899	5.818	6.875	6.875	0.000	0.000	0.000	0.000
173	B	175	ALA	0	0.008	-0.004	6.885	0.555	0.555	0.000	0.000	0.000	0.000
174	B	176	MET	0	-0.026	0.024	9.752	-0.326	-0.326	0.000	0.000	0.000	0.000
175	B	177	LYS	1	0.913	0.975	13.398	-0.885	-0.885	0.000	0.000	0.000	0.000
176	B	178	ILE	0	0.006	0.002	16.876	-0.029	-0.029	0.000	0.000	0.000	0.000
177	B	179	LYS	1	0.890	0.943	19.653	-0.553	-0.553	0.000	0.000	0.000	0.000
178	B	180	TYR	0	0.059	0.039	22.824	0.011	0.011	0.000	0.000	0.000	0.000
179	B	181	THR	0	-0.005	-0.029	24.405	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	182	GLY	0	-0.037	-0.010	26.714	-0.023	-0.023	0.000	0.000	0.000	0.000
181	B	183	ASP	-1	-0.796	-0.862	27.609	0.211	0.211	0.000	0.000	0.000	0.000
182	B	184	PRO	0	0.067	0.040	24.598	0.034	0.034	0.000	0.000	0.000	0.000
183	B	185	LYS	1	0.979	1.008	23.915	-0.141	-0.141	0.000	0.000	0.000	0.000
184	B	186	THR	0	-0.054	-0.077	24.308	0.027	0.027	0.000	0.000	0.000	0.000
185	B	187	PHE	0	0.001	0.004	19.505	0.039	0.039	0.000	0.000	0.000	0.000
186	B	188	SER	0	0.012	0.000	19.865	0.051	0.051	0.000	0.000	0.000	0.000
187	B	189	TRP	0	-0.027	-0.012	19.171	0.007	0.007	0.000	0.000	0.000	0.000
188	B	190	ALA	0	0.008	0.001	19.155	0.035	0.035	0.000	0.000	0.000	0.000
189	B	191	VAL	0	0.013	0.005	14.762	0.113	0.113	0.000	0.000	0.000	0.000
190	B	192	LYS	1	0.940	0.978	14.579	-0.120	-0.120	0.000	0.000	0.000	0.000
191	B	193	VAL	0	-0.087	-0.043	14.831	0.008	0.008	0.000	0.000	0.000	0.000
192	B	194	ALA	0	0.067	0.034	12.842	0.056	0.056	0.000	0.000	0.000	0.000
193	B	195	GLY	0	-0.013	0.000	11.016	0.310	0.310	0.000	0.000	0.000	0.000
194	B	196	LYS	1	0.933	0.947	4.732	1.090	1.136	-0.001	0.000	-0.045	0.000
195	B	197	VAL	0	0.000	0.028	6.657	0.794	0.794	0.000	0.000	0.000	0.000
196	B	198	PRO	0	-0.002	0.010	7.375	-0.672	-0.672	0.000	0.000	0.000	0.000
197	B	199	VAL	0	0.033	0.003	10.417	0.120	0.120	0.000	0.000	0.000	0.000
198	B	200	LEU	0	-0.006	-0.004	13.979	-0.149	-0.149	0.000	0.000	0.000	0.000
199	B	201	MET	0	0.016	0.016	16.325	0.009	0.009	0.000	0.000	0.000	0.000
200	B	202	SER	0	-0.055	-0.041	20.082	0.009	0.009	0.000	0.000	0.000	0.000
201	B	203	GLY	0	0.002	0.009	22.097	-0.042	-0.042	0.000	0.000	0.000	0.000
202	B	204	GLY	0	-0.023	-0.009	25.020	-0.023	-0.023	0.000	0.000	0.000	0.000
203	B	205	PRO	0	-0.006	-0.027	28.024	-0.004	-0.004	0.000	0.000	0.000	0.000
204	B	206	LYS	1	0.974	1.011	31.553	-0.194	-0.194	0.000	0.000	0.000	0.000
205	B	207	THR	0	-0.004	-0.011	31.582	-0.004	-0.004	0.000	0.000	0.000	0.000
206	B	208	LYS	1	0.942	0.965	34.385	-0.160	-0.160	0.000	0.000	0.000	0.000
207	B	209	THR	0	0.016	0.017	36.810	-0.009	-0.009	0.000	0.000	0.000	0.000
208	B	210	GLH	0	-0.072	-0.076	34.007	0.010	0.010	0.000	0.000	0.000	0.000
209	B	211	GLU	-1	-0.860	-0.928	33.046	0.141	0.141	0.000	0.000	0.000	0.000
210	B	212	ASP	-1	-0.914	-0.960	33.295	0.175	0.175	0.000	0.000	0.000	0.000
211	B	213	PHE	0	-0.041	-0.030	25.583	0.014	0.014	0.000	0.000	0.000	0.000
212	B	214	LEU	0	0.049	0.015	28.735	0.021	0.021	0.000	0.000	0.000	0.000
213	B	215	LYS	1	1.032	1.028	28.701	-0.163	-0.163	0.000	0.000	0.000	0.000
214	B	216	GLN	0	-0.065	-0.039	27.137	0.016	0.016	0.000	0.000	0.000	0.000
215	B	217	VAL	0	-0.001	-0.003	23.424	0.026	0.026	0.000	0.000	0.000	0.000
216	B	218	GLU	-1	-0.940	-0.961	24.024	0.142	0.142	0.000	0.000	0.000	0.000
217	B	219	GLY	0	0.055	0.029	24.995	-0.006	-0.006	0.000	0.000	0.000	0.000
218	B	220	VAL	0	-0.047	-0.043	20.101	0.018	0.018	0.000	0.000	0.000	0.000
219	B	221	LEU	0	-0.021	-0.019	19.582	0.036	0.036	0.000	0.000	0.000	0.000
220	B	222	GLU	-1	-0.950	-0.957	20.360	0.124	0.124	0.000	0.000	0.000	0.000
221	B	223	ALA	0	-0.071	-0.038	20.856	-0.018	-0.018	0.000	0.000	0.000	0.000
222	B	224	GLY	0	-0.008	-0.004	17.259	0.018	0.018	0.000	0.000	0.000	0.000
223	B	225	ALA	0	-0.055	-0.019	15.431	0.086	0.086	0.000	0.000	0.000	0.000
224	B	226	LEU	0	-0.040	-0.012	11.004	-0.066	-0.066	0.000	0.000	0.000	0.000
225	B	227	GLY	0	0.053	0.009	14.679	-0.101	-0.101	0.000	0.000	0.000	0.000
226	B	228	ILE	0	-0.024	0.002	17.665	0.040	0.040	0.000	0.000	0.000	0.000
227	B	229	ALA	0	0.028	0.018	18.400	0.026	0.026	0.000	0.000	0.000	0.000
228	B	230	VAL	0	-0.007	-0.010	20.228	-0.020	-0.020	0.000	0.000	0.000	0.000
229	B	231	GLY	0	0.052	0.020	23.976	0.009	0.009	0.000	0.000	0.000	0.000
230	B	232	ARG	1	0.982	0.996	26.606	-0.386	-0.386	0.000	0.000	0.000	0.000
231	B	233	ASN	0	-0.016	-0.011	28.450	-0.047	-0.047	0.000	0.000	0.000	0.000
232	B	234	VAL	0	0.031	0.030	26.876	-0.019	-0.019	0.000	0.000	0.000	0.000
233	B	235	TRP	0	0.055	0.013	27.547	-0.032	-0.032	0.000	0.000	0.000	0.000
234	B	236	GLN	0	-0.008	0.010	31.502	0.002	0.002	0.000	0.000	0.000	0.000
235	B	237	ARG	1	0.805	0.912	32.339	-0.222	-0.222	0.000	0.000	0.000	0.000
236	B	238	ARG	1	1.026	1.000	35.737	-0.151	-0.151	0.000	0.000	0.000	0.000
237	B	239	ASP	-1	-0.857	-0.892	36.833	0.143	0.143	0.000	0.000	0.000	0.000
238	B	240	ALA	0	0.025	0.022	32.212	0.000	0.000	0.000	0.000	0.000	0.000
239	B	241	LEU	0	0.042	0.018	30.996	0.006	0.006	0.000	0.000	0.000	0.000
240	B	242	LYS	1	0.963	0.980	31.980	-0.103	-0.103	0.000	0.000	0.000	0.000
241	B	243	PHE	0	0.005	-0.005	30.199	-0.003	-0.003	0.000	0.000	0.000	0.000
242	B	244	ALA	0	0.032	0.009	27.918	0.006	0.006	0.000	0.000	0.000	0.000
243	B	245	ARG	1	0.958	0.969	27.703	-0.094	-0.094	0.000	0.000	0.000	0.000
244	B	246	ALA	0	-0.006	0.009	29.191	-0.011	-0.011	0.000	0.000	0.000	0.000
245	B	247	LEU	0	-0.029	-0.015	25.645	0.003	0.003	0.000	0.000	0.000	0.000
246	B	248	ALA	0	0.007	-0.003	24.325	0.010	0.010	0.000	0.000	0.000	0.000
247	B	249	GLU	-1	-0.970	-0.976	24.836	0.032	0.032	0.000	0.000	0.000	0.000
248	B	250	LEU	0	-0.052	-0.011	25.596	-0.010	-0.010	0.000	0.000	0.000	0.000
249	B	251	VAL	0	-0.042	-0.025	20.204	0.001	0.001	0.000	0.000	0.000	0.000
250	B	252	TYR	0	-0.073	-0.071	18.783	-0.039	-0.039	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:3:ASN)