FMO DATABASE

FMODB ID: 3J4JL

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	OptAll
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	-3260575.635069
FMO2-HF: Nuclear repulsion	3165713.769062
FMO2-HF: Total energy	-94861.866007
FMO2-MP2: Total energy	-95142.89989

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.
-45.121	-41.279	20.402	-11.095	-13.146	-0.041

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 : 0.018 / q_NPA : 0.002

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	-0.001	-0.011	2.184	-9.839	-6.664	4.237	-3.035	-4.378	0.029
4	B	6	GLU	-1	-0.898	-0.943	1.827	-40.140	-39.911	16.164	-7.866	-8.526	-0.070
5	B	7	LYS	1	0.780	0.872	4.158	0.238	0.687	0.002	-0.190	-0.260	0.000
6	B	8	PHE	0	0.022	0.005	6.160	-0.157	-0.157	0.000	0.000	0.000	0.000
7	B	9	LEU	0	0.006	-0.004	5.647	-0.451	-0.451	0.000	0.000	0.000	0.000
8	B	10	ARG	1	0.929	0.967	7.982	1.499	1.499	0.000	0.000	0.000	0.000
9	B	11	ILE	0	-0.062	-0.022	9.767	0.006	0.006	0.000	0.000	0.000	0.000
10	B	12	PHE	0	0.004	-0.011	11.319	0.010	0.010	0.000	0.000	0.000	0.000
11	B	13	ALA	0	0.006	0.011	11.485	0.091	0.091	0.000	0.000	0.000	0.000
12	B	14	ARG	1	0.938	0.979	13.391	0.197	0.197	0.000	0.000	0.000	0.000
13	B	15	ARG	1	0.779	0.881	14.366	0.155	0.155	0.000	0.000	0.000	0.000
14	B	16	GLY	0	0.005	0.020	13.460	0.005	0.005	0.000	0.000	0.000	0.000
15	B	17	LYS	1	0.869	0.937	14.395	0.376	0.376	0.000	0.000	0.000	0.000
16	B	18	SER	0	-0.031	-0.025	14.540	0.002	0.002	0.000	0.000	0.000	0.000
17	B	19	ILE	0	0.026	0.023	16.653	0.039	0.039	0.000	0.000	0.000	0.000
18	B	20	ILE	0	-0.022	0.000	15.566	-0.006	-0.006	0.000	0.000	0.000	0.000
19	B	21	LEU	0	-0.004	-0.002	19.511	0.010	0.010	0.000	0.000	0.000	0.000
20	B	22	ALA	0	-0.024	-0.017	21.759	0.021	0.021	0.000	0.000	0.000	0.000
21	B	23	TYR	0	-0.017	-0.038	22.955	-0.026	-0.026	0.000	0.000	0.000	0.000
22	B	24	ASP	-1	-0.801	-0.898	22.728	0.397	0.397	0.000	0.000	0.000	0.000
23	B	25	HIS	0	-0.027	-0.038	25.167	0.011	0.011	0.000	0.000	0.000	0.000
24	B	26	GLY	0	0.036	0.016	28.316	-0.009	-0.009	0.000	0.000	0.000	0.000
25	B	27	ILE	0	-0.025	-0.005	27.685	-0.011	-0.011	0.000	0.000	0.000	0.000
26	B	28	GLU	-1	-0.810	-0.901	25.201	0.394	0.394	0.000	0.000	0.000	0.000
27	B	29	HIS	0	-0.048	-0.038	27.794	-0.015	-0.015	0.000	0.000	0.000	0.000
28	B	30	GLY	0	0.037	0.033	32.071	-0.013	-0.013	0.000	0.000	0.000	0.000
29	B	31	PRO	0	0.016	-0.013	33.884	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	32	ALA	0	0.007	0.011	35.627	-0.010	-0.010	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.769	-0.875	33.924	0.145	0.145	0.000	0.000	0.000	0.000
32	B	34	PHE	0	0.051	0.015	31.266	-0.006	-0.006	0.000	0.000	0.000	0.000
33	B	35	MET	0	-0.011	-0.001	36.193	-0.008	-0.008	0.000	0.000	0.000	0.000
34	B	36	ASP	-1	-0.836	-0.892	37.701	0.069	0.069	0.000	0.000	0.000	0.000
35	B	37	ASN	0	-0.094	-0.068	34.592	-0.016	-0.016	0.000	0.000	0.000	0.000
36	B	38	PRO	0	0.047	0.036	36.786	0.005	0.005	0.000	0.000	0.000	0.000
37	B	39	ASP	-1	-0.837	-0.908	36.277	0.052	0.052	0.000	0.000	0.000	0.000
38	B	40	SER	0	-0.076	-0.049	32.622	0.008	0.008	0.000	0.000	0.000	0.000
39	B	41	ALA	0	-0.021	-0.009	32.751	0.015	0.015	0.000	0.000	0.000	0.000
40	B	42	ASP	-1	-0.782	-0.885	34.111	0.075	0.075	0.000	0.000	0.000	0.000
41	B	43	PRO	0	-0.017	-0.019	28.982	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	44	GLU	-1	-0.838	-0.909	29.403	0.041	0.041	0.000	0.000	0.000	0.000
43	B	45	TYR	0	-0.010	0.003	31.047	-0.012	-0.012	0.000	0.000	0.000	0.000
44	B	46	ILE	0	-0.059	-0.022	26.253	-0.008	-0.008	0.000	0.000	0.000	0.000
45	B	47	LEU	0	0.006	0.009	24.773	0.000	0.000	0.000	0.000	0.000	0.000
46	B	48	ARG	1	0.843	0.909	27.387	-0.052	-0.052	0.000	0.000	0.000	0.000
47	B	49	LEU	0	-0.021	0.002	28.615	-0.016	-0.016	0.000	0.000	0.000	0.000
48	B	50	ALA	0	0.002	-0.009	23.720	-0.012	-0.012	0.000	0.000	0.000	0.000
49	B	51	ARG	1	0.880	0.912	25.163	0.019	0.019	0.000	0.000	0.000	0.000
50	B	52	ASP	-1	-0.849	-0.891	26.382	-0.066	-0.066	0.000	0.000	0.000	0.000
51	B	53	ALA	0	-0.045	-0.026	26.775	-0.016	-0.016	0.000	0.000	0.000	0.000
52	B	54	GLY	0	0.007	0.028	24.940	-0.015	-0.015	0.000	0.000	0.000	0.000
53	B	55	PHE	0	-0.019	-0.004	21.586	-0.021	-0.021	0.000	0.000	0.000	0.000
54	B	56	ASP	-1	-0.781	-0.869	16.473	-0.209	-0.209	0.000	0.000	0.000	0.000
55	B	57	GLY	0	0.024	0.001	17.360	0.009	0.009	0.000	0.000	0.000	0.000
56	B	58	VAL	0	-0.003	0.012	18.714	-0.010	-0.010	0.000	0.000	0.000	0.000
57	B	59	VAL	0	-0.027	-0.014	18.407	0.057	0.057	0.000	0.000	0.000	0.000
58	B	60	PHE	0	0.029	0.014	20.648	-0.033	-0.033	0.000	0.000	0.000	0.000
59	B	61	GLN	0	0.041	0.010	22.024	0.048	0.048	0.000	0.000	0.000	0.000
60	B	62	ARG	1	0.831	0.889	23.973	-0.332	-0.332	0.000	0.000	0.000	0.000
61	B	63	GLY	0	-0.011	0.003	24.839	-0.023	-0.023	0.000	0.000	0.000	0.000
62	B	64	ILE	0	-0.012	-0.001	26.627	-0.020	-0.020	0.000	0.000	0.000	0.000
63	B	65	ALA	0	0.037	0.006	23.157	-0.021	-0.021	0.000	0.000	0.000	0.000
64	B	66	GLU	-1	-0.823	-0.913	25.214	0.190	0.190	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.803	0.888	26.987	-0.177	-0.177	0.000	0.000	0.000	0.000
66	B	68	TYR	0	0.019	0.013	28.438	-0.009	-0.009	0.000	0.000	0.000	0.000
67	B	69	TYR	0	-0.104	-0.053	20.201	-0.008	-0.008	0.000	0.000	0.000	0.000
68	B	70	ASP	-1	-0.782	-0.875	25.741	0.012	0.012	0.000	0.000	0.000	0.000
69	B	71	GLY	0	-0.017	-0.001	21.969	-0.021	-0.021	0.000	0.000	0.000	0.000
70	B	72	SER	0	-0.115	-0.074	22.211	-0.031	-0.031	0.000	0.000	0.000	0.000
71	B	73	VAL	0	-0.002	-0.001	20.681	-0.028	-0.028	0.000	0.000	0.000	0.000
72	B	74	PRO	0	0.009	0.029	16.142	0.036	0.036	0.000	0.000	0.000	0.000
73	B	75	LEU	0	0.029	0.027	17.746	0.045	0.045	0.000	0.000	0.000	0.000
74	B	76	ILE	0	-0.017	-0.007	14.429	0.055	0.055	0.000	0.000	0.000	0.000
75	B	77	LEU	0	0.018	-0.003	16.702	-0.057	-0.057	0.000	0.000	0.000	0.000
76	B	78	LYS	1	0.757	0.868	17.923	-0.419	-0.419	0.000	0.000	0.000	0.000
77	B	79	LEU	0	0.040	0.010	16.481	-0.051	-0.051	0.000	0.000	0.000	0.000
78	B	80	ASN	0	0.009	0.007	20.632	-0.024	-0.024	0.000	0.000	0.000	0.000
79	B	81	GLY	0	-0.006	0.018	23.122	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	82	LYS	1	0.831	0.922	26.136	-0.323	-0.323	0.000	0.000	0.000	0.000
81	B	83	THR	0	0.050	0.025	29.297	0.000	0.000	0.000	0.000	0.000	0.000
82	B	84	THR	0	-0.022	-0.019	32.356	0.009	0.009	0.000	0.000	0.000	0.000
83	B	85	LEU	0	-0.003	0.006	34.028	-0.009	-0.009	0.000	0.000	0.000	0.000
84	B	86	TYR	0	-0.088	-0.037	32.267	-0.010	-0.010	0.000	0.000	0.000	0.000
85	B	87	ASN	0	-0.011	-0.021	35.032	-0.003	-0.003	0.000	0.000	0.000	0.000
86	B	88	GLY	0	0.026	0.027	35.205	-0.010	-0.010	0.000	0.000	0.000	0.000
87	B	89	GLU	-1	-0.819	-0.916	31.864	0.300	0.300	0.000	0.000	0.000	0.000
88	B	90	PRO	0	-0.012	0.010	28.304	0.010	0.010	0.000	0.000	0.000	0.000
89	B	91	VAL	0	0.036	0.025	27.076	0.032	0.032	0.000	0.000	0.000	0.000
90	B	92	SER	0	0.012	-0.011	24.369	-0.029	-0.029	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.022	0.021	24.410	0.046	0.046	0.000	0.000	0.000	0.000
92	B	94	ALA	0	-0.006	-0.019	22.196	-0.016	-0.016	0.000	0.000	0.000	0.000
93	B	95	ASN	0	-0.058	-0.030	23.905	-0.036	-0.036	0.000	0.000	0.000	0.000
94	B	96	CYS	0	-0.021	-0.012	20.693	-0.052	-0.052	0.000	0.000	0.000	0.000
95	B	97	SER	0	-0.004	-0.008	19.822	0.059	0.059	0.000	0.000	0.000	0.000
96	B	98	VAL	0	0.037	-0.002	13.162	-0.025	-0.025	0.000	0.000	0.000	0.000
97	B	99	GLU	-1	-0.832	-0.906	16.475	0.377	0.377	0.000	0.000	0.000	0.000
98	B	100	GLU	-1	-0.759	-0.848	18.015	0.302	0.302	0.000	0.000	0.000	0.000
99	B	101	ALA	0	0.005	-0.005	16.721	-0.036	-0.036	0.000	0.000	0.000	0.000
100	B	102	VAL	0	-0.002	0.000	14.013	-0.042	-0.042	0.000	0.000	0.000	0.000
101	B	103	SER	0	-0.036	-0.013	16.732	-0.064	-0.064	0.000	0.000	0.000	0.000
102	B	104	LEU	0	-0.053	-0.013	19.965	-0.030	-0.030	0.000	0.000	0.000	0.000
103	B	105	GLY	0	0.017	0.012	18.213	-0.015	-0.015	0.000	0.000	0.000	0.000
104	B	106	ALA	0	-0.062	-0.024	16.130	-0.026	-0.026	0.000	0.000	0.000	0.000
105	B	107	SER	0	-0.010	-0.009	13.291	-0.056	-0.056	0.000	0.000	0.000	0.000
106	B	108	ALA	0	-0.029	-0.017	11.414	0.058	0.058	0.000	0.000	0.000	0.000
107	B	109	VAL	0	0.021	0.016	12.583	-0.185	-0.185	0.000	0.000	0.000	0.000
108	B	110	GLY	0	0.032	0.019	13.379	0.224	0.224	0.000	0.000	0.000	0.000
109	B	111	TYR	0	-0.041	-0.038	15.759	-0.105	-0.105	0.000	0.000	0.000	0.000
110	B	112	THR	0	-0.044	-0.025	17.431	0.034	0.034	0.000	0.000	0.000	0.000
111	B	113	ILE	0	0.060	0.033	17.550	-0.041	-0.041	0.000	0.000	0.000	0.000
112	B	114	TYR	0	-0.032	-0.029	21.031	-0.021	-0.021	0.000	0.000	0.000	0.000
113	B	115	PRO	0	0.043	0.013	21.231	-0.032	-0.032	0.000	0.000	0.000	0.000
114	B	116	GLY	0	-0.004	-0.009	24.117	-0.033	-0.033	0.000	0.000	0.000	0.000
115	B	117	SER	0	-0.007	-0.011	27.252	-0.039	-0.039	0.000	0.000	0.000	0.000
116	B	118	GLY	0	-0.003	-0.007	28.861	0.017	0.017	0.000	0.000	0.000	0.000
117	B	119	PHE	0	-0.034	-0.023	28.715	-0.006	-0.006	0.000	0.000	0.000	0.000
118	B	120	GLU	-1	-0.864	-0.934	24.456	0.522	0.522	0.000	0.000	0.000	0.000
119	B	121	TRP	0	0.045	0.008	23.946	0.059	0.059	0.000	0.000	0.000	0.000
120	B	122	LYS	1	0.865	0.933	24.472	-0.405	-0.405	0.000	0.000	0.000	0.000
121	B	123	MET	0	-0.025	0.018	21.956	0.026	0.026	0.000	0.000	0.000	0.000
122	B	124	PHE	0	0.012	-0.001	19.803	0.087	0.087	0.000	0.000	0.000	0.000
123	B	125	GLU	-1	-0.806	-0.876	19.703	0.599	0.599	0.000	0.000	0.000	0.000
124	B	126	GLU	-1	-0.754	-0.857	20.683	0.596	0.596	0.000	0.000	0.000	0.000
125	B	127	LEU	0	0.011	0.007	14.753	0.037	0.037	0.000	0.000	0.000	0.000
126	B	128	ALA	0	0.007	0.013	15.714	0.166	0.166	0.000	0.000	0.000	0.000
127	B	129	ARG	1	0.734	0.852	15.880	-0.531	-0.531	0.000	0.000	0.000	0.000
128	B	130	ILE	0	0.037	0.012	14.770	0.033	0.033	0.000	0.000	0.000	0.000
129	B	131	LYS	1	0.831	0.913	6.937	-4.558	-4.558	0.000	0.000	0.000	0.000
130	B	132	ARG	1	0.935	0.969	11.296	-0.652	-0.652	0.000	0.000	0.000	0.000
131	B	133	ASP	-1	-0.829	-0.928	12.556	0.731	0.731	0.000	0.000	0.000	0.000
132	B	134	ALA	0	-0.008	-0.006	10.276	-0.086	-0.086	0.000	0.000	0.000	0.000
133	B	135	VAL	0	-0.035	-0.016	7.153	0.010	0.010	0.000	0.000	0.000	0.000
134	B	136	LYS	1	0.759	0.886	8.420	-0.820	-0.820	0.000	0.000	0.000	0.000
135	B	137	PHE	0	-0.019	-0.011	10.727	-0.172	-0.172	0.000	0.000	0.000	0.000
136	B	138	ASP	-1	-0.841	-0.901	4.678	-1.609	-1.620	-0.001	-0.004	0.018	0.000
137	B	139	LEU	0	0.015	0.004	7.233	-0.320	-0.320	0.000	0.000	0.000	0.000
138	B	140	PRO	0	-0.074	-0.025	6.878	0.358	0.358	0.000	0.000	0.000	0.000
139	B	141	LEU	0	0.008	0.008	8.570	-0.607	-0.607	0.000	0.000	0.000	0.000
140	B	142	VAL	0	-0.014	-0.015	10.067	0.352	0.352	0.000	0.000	0.000	0.000
141	B	143	VAL	0	0.013	0.002	12.204	-0.255	-0.255	0.000	0.000	0.000	0.000
142	B	144	TRP	0	-0.072	-0.034	14.512	-0.073	-0.073	0.000	0.000	0.000	0.000
143	B	145	SER	0	0.008	-0.016	17.220	-0.018	-0.018	0.000	0.000	0.000	0.000
144	B	146	TYR	0	-0.036	-0.046	19.138	-0.042	-0.042	0.000	0.000	0.000	0.000
145	B	147	PRO	0	0.034	0.017	21.974	-0.019	-0.019	0.000	0.000	0.000	0.000
146	B	148	ARG	1	0.801	0.870	24.865	-0.393	-0.393	0.000	0.000	0.000	0.000
147	B	149	GLY	0	0.097	0.054	28.408	0.015	0.015	0.000	0.000	0.000	0.000
148	B	150	GLY	0	0.059	0.036	30.750	0.008	0.008	0.000	0.000	0.000	0.000
149	B	151	LYS	1	0.867	0.917	31.211	-0.290	-0.290	0.000	0.000	0.000	0.000
150	B	152	VAL	0	-0.040	0.001	27.462	-0.013	-0.013	0.000	0.000	0.000	0.000
151	B	153	VAL	0	0.014	0.013	30.756	-0.006	-0.006	0.000	0.000	0.000	0.000
152	B	154	ASN	0	0.023	0.003	31.572	-0.007	-0.007	0.000	0.000	0.000	0.000
153	B	155	GLU	-1	-0.753	-0.852	26.688	0.342	0.342	0.000	0.000	0.000	0.000
154	B	156	THR	0	-0.026	-0.008	26.053	0.028	0.028	0.000	0.000	0.000	0.000
155	B	157	ALA	0	0.024	0.024	27.288	-0.015	-0.015	0.000	0.000	0.000	0.000
156	B	158	PRO	0	0.024	-0.003	25.380	0.029	0.029	0.000	0.000	0.000	0.000
157	B	159	GLU	-1	-0.844	-0.931	24.068	0.255	0.255	0.000	0.000	0.000	0.000
158	B	160	ILE	0	-0.020	0.002	24.121	0.044	0.044	0.000	0.000	0.000	0.000
159	B	161	VAL	0	0.015	0.008	20.837	0.054	0.054	0.000	0.000	0.000	0.000
160	B	162	ALA	0	0.012	0.002	19.718	0.061	0.061	0.000	0.000	0.000	0.000
161	B	163	TYR	0	-0.007	-0.002	19.153	0.059	0.059	0.000	0.000	0.000	0.000
162	B	164	ALA	0	-0.009	-0.005	19.732	0.073	0.073	0.000	0.000	0.000	0.000
163	B	165	ALA	0	0.022	0.005	15.756	0.113	0.113	0.000	0.000	0.000	0.000
164	B	166	ARG	1	0.782	0.872	14.222	-0.573	-0.573	0.000	0.000	0.000	0.000
165	B	167	ILE	0	0.016	0.001	15.619	0.124	0.124	0.000	0.000	0.000	0.000
166	B	168	ALA	0	0.009	0.000	13.578	0.095	0.095	0.000	0.000	0.000	0.000
167	B	169	LEU	0	-0.043	-0.009	9.740	0.307	0.307	0.000	0.000	0.000	0.000
168	B	170	GLU	-1	-0.834	-0.897	11.723	1.151	1.151	0.000	0.000	0.000	0.000
169	B	171	LEU	0	-0.065	-0.029	14.321	0.020	0.020	0.000	0.000	0.000	0.000
170	B	172	GLY	0	-0.004	0.012	9.924	0.039	0.039	0.000	0.000	0.000	0.000
171	B	173	ALA	0	-0.025	-0.014	9.207	0.523	0.523	0.000	0.000	0.000	0.000
172	B	174	ASP	-1	-0.759	-0.880	5.481	7.187	7.187	0.000	0.000	0.000	0.000
173	B	175	ALA	0	0.004	0.001	6.384	0.332	0.332	0.000	0.000	0.000	0.000
174	B	176	MET	0	-0.042	0.011	9.302	-0.195	-0.195	0.000	0.000	0.000	0.000
175	B	177	LYS	1	0.864	0.944	13.001	-0.690	-0.690	0.000	0.000	0.000	0.000
176	B	178	ILE	0	0.024	0.020	16.628	0.007	0.007	0.000	0.000	0.000	0.000
177	B	179	LYS	1	0.814	0.893	19.438	-0.393	-0.393	0.000	0.000	0.000	0.000
178	B	180	TYR	0	0.017	0.016	22.270	0.019	0.019	0.000	0.000	0.000	0.000
179	B	181	THR	0	-0.002	-0.031	23.645	0.007	0.007	0.000	0.000	0.000	0.000
180	B	182	GLY	0	-0.014	-0.009	25.944	-0.005	-0.005	0.000	0.000	0.000	0.000
181	B	183	ASP	-1	-0.819	-0.858	26.979	0.077	0.077	0.000	0.000	0.000	0.000
182	B	184	PRO	0	0.076	0.046	23.967	0.027	0.027	0.000	0.000	0.000	0.000
183	B	185	LYS	1	0.965	0.995	23.038	-0.023	-0.023	0.000	0.000	0.000	0.000
184	B	186	THR	0	-0.046	-0.064	23.448	0.018	0.018	0.000	0.000	0.000	0.000
185	B	187	PHE	0	0.005	0.007	18.994	0.035	0.035	0.000	0.000	0.000	0.000
186	B	188	SER	0	0.006	-0.009	19.011	0.029	0.029	0.000	0.000	0.000	0.000
187	B	189	TRP	0	-0.029	-0.013	18.410	-0.005	-0.005	0.000	0.000	0.000	0.000
188	B	190	ALA	0	0.026	0.007	18.417	0.034	0.034	0.000	0.000	0.000	0.000
189	B	191	VAL	0	0.024	0.015	13.682	0.103	0.103	0.000	0.000	0.000	0.000
190	B	192	LYS	1	0.917	0.968	13.827	-0.029	-0.029	0.000	0.000	0.000	0.000
191	B	193	VAL	0	-0.085	-0.045	15.133	-0.023	-0.023	0.000	0.000	0.000	0.000
192	B	194	ALA	0	0.060	0.038	11.947	0.091	0.091	0.000	0.000	0.000	0.000
193	B	195	GLY	0	0.000	0.011	10.447	0.263	0.263	0.000	0.000	0.000	0.000
194	B	196	LYS	1	0.910	0.929	5.113	1.746	1.746	0.000	0.000	0.000	0.000
195	B	197	VAL	0	0.014	0.036	6.009	0.097	0.097	0.000	0.000	0.000	0.000
196	B	198	PRO	0	-0.012	0.003	6.735	-0.534	-0.534	0.000	0.000	0.000	0.000
197	B	199	VAL	0	0.036	0.000	9.719	0.227	0.227	0.000	0.000	0.000	0.000
198	B	200	LEU	0	-0.002	0.005	13.466	-0.156	-0.156	0.000	0.000	0.000	0.000
199	B	201	MET	0	0.014	0.010	16.143	0.046	0.046	0.000	0.000	0.000	0.000
200	B	202	SER	0	-0.017	-0.006	19.790	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	203	GLY	0	0.016	-0.004	21.791	-0.026	-0.026	0.000	0.000	0.000	0.000
202	B	204	GLY	0	0.003	0.012	24.709	-0.023	-0.023	0.000	0.000	0.000	0.000
203	B	205	PRO	0	-0.030	-0.035	27.520	-0.005	-0.005	0.000	0.000	0.000	0.000
204	B	206	LYS	1	0.859	0.948	31.258	-0.094	-0.094	0.000	0.000	0.000	0.000
205	B	207	THR	0	-0.010	-0.010	31.305	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	208	LYS	1	0.942	0.964	34.122	-0.067	-0.067	0.000	0.000	0.000	0.000
207	B	209	THR	0	0.018	0.002	36.341	-0.008	-0.008	0.000	0.000	0.000	0.000
208	B	210	GLH	0	-0.047	-0.064	33.690	0.003	0.003	0.000	0.000	0.000	0.000
209	B	211	GLU	-1	-0.750	-0.873	32.585	0.005	0.005	0.000	0.000	0.000	0.000
210	B	212	ASP	-1	-0.871	-0.920	32.722	0.047	0.047	0.000	0.000	0.000	0.000
211	B	213	PHE	0	-0.015	-0.002	25.169	0.007	0.007	0.000	0.000	0.000	0.000
212	B	214	LEU	0	0.014	0.005	28.185	0.005	0.005	0.000	0.000	0.000	0.000
213	B	215	LYS	1	0.876	0.934	28.069	-0.032	-0.032	0.000	0.000	0.000	0.000
214	B	216	GLN	0	-0.032	-0.022	26.773	0.003	0.003	0.000	0.000	0.000	0.000
215	B	217	VAL	0	0.002	-0.007	22.906	0.010	0.010	0.000	0.000	0.000	0.000
216	B	218	GLU	-1	-0.925	-0.954	23.427	-0.060	-0.060	0.000	0.000	0.000	0.000
217	B	219	GLY	0	0.077	0.040	24.181	-0.014	-0.014	0.000	0.000	0.000	0.000
218	B	220	VAL	0	-0.070	-0.054	19.596	0.021	0.021	0.000	0.000	0.000	0.000
219	B	221	LEU	0	-0.020	-0.014	19.062	0.004	0.004	0.000	0.000	0.000	0.000
220	B	222	GLU	-1	-0.918	-0.956	19.945	-0.064	-0.064	0.000	0.000	0.000	0.000
221	B	223	ALA	0	-0.070	-0.034	20.171	-0.017	-0.017	0.000	0.000	0.000	0.000
222	B	224	GLY	0	-0.001	-0.002	16.823	0.021	0.021	0.000	0.000	0.000	0.000
223	B	225	ALA	0	-0.053	-0.015	14.904	-0.006	-0.006	0.000	0.000	0.000	0.000
224	B	226	LEU	0	-0.035	-0.016	10.381	-0.081	-0.081	0.000	0.000	0.000	0.000
225	B	227	GLY	0	0.056	0.011	13.909	-0.088	-0.088	0.000	0.000	0.000	0.000
226	B	228	ILE	0	-0.030	-0.004	17.223	0.066	0.066	0.000	0.000	0.000	0.000
227	B	229	ALA	0	0.029	0.015	18.035	0.003	0.003	0.000	0.000	0.000	0.000
228	B	230	VAL	0	-0.014	-0.005	20.072	0.013	0.013	0.000	0.000	0.000	0.000
229	B	231	GLY	0	0.090	0.037	23.835	0.004	0.004	0.000	0.000	0.000	0.000
230	B	232	ARG	1	0.861	0.936	26.624	-0.206	-0.206	0.000	0.000	0.000	0.000
231	B	233	ASN	0	-0.003	-0.010	28.134	-0.032	-0.032	0.000	0.000	0.000	0.000
232	B	234	VAL	0	0.015	0.019	26.992	-0.017	-0.017	0.000	0.000	0.000	0.000
233	B	235	TRP	0	0.044	0.012	27.186	-0.017	-0.017	0.000	0.000	0.000	0.000
234	B	236	GLN	0	-0.064	-0.027	31.115	0.000	0.000	0.000	0.000	0.000	0.000
235	B	237	ARG	1	0.826	0.908	31.666	-0.072	-0.072	0.000	0.000	0.000	0.000
236	B	238	ARG	1	0.919	0.944	35.678	-0.056	-0.056	0.000	0.000	0.000	0.000
237	B	239	ASP	-1	-0.788	-0.849	36.941	0.015	0.015	0.000	0.000	0.000	0.000
238	B	240	ALA	0	0.019	0.019	31.986	-0.008	-0.008	0.000	0.000	0.000	0.000
239	B	241	LEU	0	0.050	0.017	30.850	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	242	LYS	1	0.876	0.938	32.007	-0.007	-0.007	0.000	0.000	0.000	0.000
241	B	243	PHE	0	-0.022	-0.021	30.053	-0.008	-0.008	0.000	0.000	0.000	0.000
242	B	244	ALA	0	0.029	0.011	27.939	-0.002	-0.002	0.000	0.000	0.000	0.000
243	B	245	ARG	1	0.907	0.942	27.655	0.058	0.058	0.000	0.000	0.000	0.000
244	B	246	ALA	0	-0.013	0.004	28.956	-0.014	-0.014	0.000	0.000	0.000	0.000
245	B	247	LEU	0	-0.009	-0.010	25.451	-0.004	-0.004	0.000	0.000	0.000	0.000
246	B	248	ALA	0	0.001	-0.007	24.260	-0.009	-0.009	0.000	0.000	0.000	0.000
247	B	249	GLU	-1	-0.927	-0.955	24.532	-0.168	-0.168	0.000	0.000	0.000	0.000
248	B	250	LEU	0	-0.057	-0.020	25.103	-0.018	-0.018	0.000	0.000	0.000	0.000
249	B	251	VAL	0	-0.047	-0.027	19.771	-0.006	-0.006	0.000	0.000	0.000	0.000
250	B	252	TYR	0	-0.098	-0.085	18.927	-0.065	-0.065	0.000	0.000	0.000	0.000

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