FMO DATABASE

FMODB ID: JQRQ9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3245393.091295
FMO2-HF: Nuclear repulsion	3150531.400349
FMO2-HF: Total energy	-94861.690947
FMO2-MP2: Total energy	-95142.629999

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.
-45.108	-36.895	12.317	-8.197	-12.336	0.005

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 : 0.044 / q_NPA : 0.029

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	0.009	-0.002	2.443	-8.675	-4.270	2.378	-2.849	-3.935	0.027
4	B	6	GLU	-1	-0.940	-0.977	2.262	-37.510	-34.019	9.935	-5.231	-8.196	-0.022
5	B	7	LYS	1	0.789	0.880	4.275	-1.015	-0.676	0.005	-0.116	-0.229	0.000
6	B	8	PHE	0	0.024	0.002	6.109	-0.509	-0.509	0.000	0.000	0.000	0.000
7	B	9	LEU	0	0.012	-0.002	5.995	-0.613	-0.613	0.000	0.000	0.000	0.000
8	B	10	ARG	1	0.946	0.984	8.437	0.957	0.957	0.000	0.000	0.000	0.000
9	B	11	ILE	0	-0.064	-0.031	10.201	-0.088	-0.088	0.000	0.000	0.000	0.000
10	B	12	PHE	0	0.000	-0.009	11.314	-0.049	-0.049	0.000	0.000	0.000	0.000
11	B	13	ALA	0	0.008	0.015	11.635	0.054	0.054	0.000	0.000	0.000	0.000
12	B	14	ARG	1	0.991	1.002	13.404	0.044	0.044	0.000	0.000	0.000	0.000
13	B	15	ARG	1	0.765	0.862	14.792	-0.071	-0.071	0.000	0.000	0.000	0.000
14	B	16	GLY	0	0.003	0.018	13.680	-0.029	-0.029	0.000	0.000	0.000	0.000
15	B	17	LYS	1	0.909	0.959	14.167	0.062	0.062	0.000	0.000	0.000	0.000
16	B	18	SER	0	-0.053	-0.035	14.386	0.004	0.004	0.000	0.000	0.000	0.000
17	B	19	ILE	0	0.015	0.013	16.534	0.024	0.024	0.000	0.000	0.000	0.000
18	B	20	ILE	0	-0.037	-0.009	15.507	-0.015	-0.015	0.000	0.000	0.000	0.000
19	B	21	LEU	0	0.011	0.003	19.352	0.002	0.002	0.000	0.000	0.000	0.000
20	B	22	ALA	0	-0.035	-0.027	21.954	0.018	0.018	0.000	0.000	0.000	0.000
21	B	23	TYR	0	-0.027	-0.048	23.116	-0.029	-0.029	0.000	0.000	0.000	0.000
22	B	24	ASP	-1	-0.818	-0.914	23.248	0.429	0.429	0.000	0.000	0.000	0.000
23	B	25	HIS	0	-0.029	-0.029	25.907	0.014	0.014	0.000	0.000	0.000	0.000
24	B	26	GLY	0	0.046	0.023	29.042	-0.010	-0.010	0.000	0.000	0.000	0.000
25	B	27	ILE	0	-0.029	-0.007	27.829	-0.012	-0.012	0.000	0.000	0.000	0.000
26	B	28	GLU	-1	-0.846	-0.916	26.252	0.386	0.386	0.000	0.000	0.000	0.000
27	B	29	HIS	0	-0.066	-0.046	28.444	-0.017	-0.017	0.000	0.000	0.000	0.000
28	B	30	GLY	0	0.032	0.041	32.732	-0.015	-0.015	0.000	0.000	0.000	0.000
29	B	31	PRO	0	0.015	-0.021	34.506	0.003	0.003	0.000	0.000	0.000	0.000
30	B	32	ALA	0	0.004	0.018	36.336	-0.009	-0.009	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.769	-0.897	34.244	0.180	0.180	0.000	0.000	0.000	0.000
32	B	34	PHE	0	-0.014	-0.016	31.453	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	35	MET	0	-0.016	0.000	36.469	-0.008	-0.008	0.000	0.000	0.000	0.000
34	B	36	ASP	-1	-0.801	-0.878	38.018	0.110	0.110	0.000	0.000	0.000	0.000
35	B	37	ASN	0	-0.066	-0.051	34.851	-0.018	-0.018	0.000	0.000	0.000	0.000
36	B	38	PRO	0	0.047	0.033	37.062	0.007	0.007	0.000	0.000	0.000	0.000
37	B	39	ASP	-1	-0.849	-0.917	36.338	0.079	0.079	0.000	0.000	0.000	0.000
38	B	40	SER	0	-0.089	-0.054	32.997	0.008	0.008	0.000	0.000	0.000	0.000
39	B	41	ALA	0	-0.015	-0.004	32.912	0.016	0.016	0.000	0.000	0.000	0.000
40	B	42	ASP	-1	-0.802	-0.895	34.570	0.100	0.100	0.000	0.000	0.000	0.000
41	B	43	PRO	0	-0.023	-0.022	29.444	0.001	0.001	0.000	0.000	0.000	0.000
42	B	44	GLU	-1	-0.842	-0.917	29.904	0.067	0.067	0.000	0.000	0.000	0.000
43	B	45	TYR	0	-0.002	-0.004	31.427	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	46	ILE	0	-0.064	-0.025	26.654	-0.003	-0.003	0.000	0.000	0.000	0.000
45	B	47	LEU	0	0.009	0.011	25.231	0.008	0.008	0.000	0.000	0.000	0.000
46	B	48	ARG	1	0.852	0.931	27.485	-0.077	-0.077	0.000	0.000	0.000	0.000
47	B	49	LEU	0	-0.010	0.012	28.686	-0.012	-0.012	0.000	0.000	0.000	0.000
48	B	50	ALA	0	-0.009	-0.011	23.758	-0.006	-0.006	0.000	0.000	0.000	0.000
49	B	51	ARG	1	0.895	0.926	25.101	-0.021	-0.021	0.000	0.000	0.000	0.000
50	B	52	ASP	-1	-0.884	-0.918	26.569	-0.005	-0.005	0.000	0.000	0.000	0.000
51	B	53	ALA	0	-0.057	-0.032	26.680	-0.016	-0.016	0.000	0.000	0.000	0.000
52	B	54	GLY	0	0.007	0.021	24.640	-0.008	-0.008	0.000	0.000	0.000	0.000
53	B	55	PHE	0	-0.020	-0.009	21.765	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	56	ASP	-1	-0.779	-0.850	16.493	0.067	0.067	0.000	0.000	0.000	0.000
55	B	57	GLY	0	0.035	0.010	17.722	0.005	0.005	0.000	0.000	0.000	0.000
56	B	58	VAL	0	-0.008	0.011	18.853	-0.010	-0.010	0.000	0.000	0.000	0.000
57	B	59	VAL	0	-0.029	-0.009	18.602	0.049	0.049	0.000	0.000	0.000	0.000
58	B	60	PHE	0	0.029	0.013	20.880	-0.034	-0.034	0.000	0.000	0.000	0.000
59	B	61	GLN	0	0.038	0.007	22.262	0.034	0.034	0.000	0.000	0.000	0.000
60	B	62	ARG	1	0.885	0.910	23.808	-0.299	-0.299	0.000	0.000	0.000	0.000
61	B	63	GLY	0	-0.005	0.009	24.755	-0.023	-0.023	0.000	0.000	0.000	0.000
62	B	64	ILE	0	-0.002	-0.008	27.003	-0.018	-0.018	0.000	0.000	0.000	0.000
63	B	65	ALA	0	0.014	-0.004	23.296	-0.019	-0.019	0.000	0.000	0.000	0.000
64	B	66	GLU	-1	-0.875	-0.929	25.338	0.150	0.150	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.819	0.899	27.203	-0.166	-0.166	0.000	0.000	0.000	0.000
66	B	68	TYR	0	0.019	0.004	28.727	-0.009	-0.009	0.000	0.000	0.000	0.000
67	B	69	TYR	0	-0.115	-0.056	20.636	-0.008	-0.008	0.000	0.000	0.000	0.000
68	B	70	ASP	-1	-0.775	-0.867	26.049	0.051	0.051	0.000	0.000	0.000	0.000
69	B	71	GLY	0	-0.031	-0.010	22.424	-0.022	-0.022	0.000	0.000	0.000	0.000
70	B	72	SER	0	-0.108	-0.067	22.860	-0.023	-0.023	0.000	0.000	0.000	0.000
71	B	73	VAL	0	-0.008	-0.005	20.835	-0.017	-0.017	0.000	0.000	0.000	0.000
72	B	74	PRO	0	0.008	0.033	16.282	0.020	0.020	0.000	0.000	0.000	0.000
73	B	75	LEU	0	0.036	0.029	18.041	0.050	0.050	0.000	0.000	0.000	0.000
74	B	76	ILE	0	-0.026	-0.018	14.552	0.057	0.057	0.000	0.000	0.000	0.000
75	B	77	LEU	0	0.033	0.007	17.011	-0.053	-0.053	0.000	0.000	0.000	0.000
76	B	78	LYS	1	0.804	0.905	18.141	-0.467	-0.467	0.000	0.000	0.000	0.000
77	B	79	LEU	0	0.032	0.009	16.468	-0.056	-0.056	0.000	0.000	0.000	0.000
78	B	80	ASN	0	0.019	0.027	20.778	-0.025	-0.025	0.000	0.000	0.000	0.000
79	B	81	GLY	0	-0.020	0.002	23.335	0.009	0.009	0.000	0.000	0.000	0.000
80	B	82	LYS	1	0.825	0.914	26.415	-0.346	-0.346	0.000	0.000	0.000	0.000
81	B	83	THR	0	0.065	0.022	29.464	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	84	THR	0	-0.025	-0.022	32.515	0.009	0.009	0.000	0.000	0.000	0.000
83	B	85	LEU	0	0.007	0.008	34.333	-0.008	-0.008	0.000	0.000	0.000	0.000
84	B	86	TYR	0	-0.093	-0.040	32.957	-0.014	-0.014	0.000	0.000	0.000	0.000
85	B	87	ASN	0	0.012	-0.011	35.802	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	88	GLY	0	0.002	0.016	36.016	-0.005	-0.005	0.000	0.000	0.000	0.000
87	B	89	GLU	-1	-0.829	-0.911	32.336	0.308	0.308	0.000	0.000	0.000	0.000
88	B	90	PRO	0	-0.013	0.010	28.696	0.006	0.006	0.000	0.000	0.000	0.000
89	B	91	VAL	0	0.042	0.020	27.618	0.027	0.027	0.000	0.000	0.000	0.000
90	B	92	SER	0	-0.005	-0.012	24.801	-0.025	-0.025	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.042	0.031	24.645	0.044	0.044	0.000	0.000	0.000	0.000
92	B	94	ALA	0	-0.032	-0.032	21.710	-0.008	-0.008	0.000	0.000	0.000	0.000
93	B	95	ASN	0	-0.054	-0.032	23.565	-0.038	-0.038	0.000	0.000	0.000	0.000
94	B	96	CYS	0	-0.008	-0.010	20.802	-0.050	-0.050	0.000	0.000	0.000	0.000
95	B	97	SER	0	-0.007	-0.020	19.682	0.051	0.051	0.000	0.000	0.000	0.000
96	B	98	VAL	0	0.028	-0.008	13.035	-0.017	-0.017	0.000	0.000	0.000	0.000
97	B	99	GLU	-1	-0.870	-0.936	16.454	0.242	0.242	0.000	0.000	0.000	0.000
98	B	100	GLU	-1	-0.752	-0.838	17.793	0.261	0.261	0.000	0.000	0.000	0.000
99	B	101	ALA	0	-0.016	-0.014	16.768	-0.029	-0.029	0.000	0.000	0.000	0.000
100	B	102	VAL	0	0.001	-0.002	14.028	-0.027	-0.027	0.000	0.000	0.000	0.000
101	B	103	SER	0	-0.029	-0.007	16.778	-0.053	-0.053	0.000	0.000	0.000	0.000
102	B	104	LEU	0	-0.055	-0.022	20.334	-0.027	-0.027	0.000	0.000	0.000	0.000
103	B	105	GLY	0	0.021	0.019	18.913	-0.006	-0.006	0.000	0.000	0.000	0.000
104	B	106	ALA	0	-0.066	-0.017	16.243	-0.007	-0.007	0.000	0.000	0.000	0.000
105	B	107	SER	0	-0.002	-0.008	13.324	-0.091	-0.091	0.000	0.000	0.000	0.000
106	B	108	ALA	0	-0.024	-0.018	11.748	0.103	0.103	0.000	0.000	0.000	0.000
107	B	109	VAL	0	0.016	0.020	12.589	-0.169	-0.169	0.000	0.000	0.000	0.000
108	B	110	GLY	0	0.014	0.010	13.860	0.216	0.216	0.000	0.000	0.000	0.000
109	B	111	TYR	0	-0.019	-0.032	16.411	-0.097	-0.097	0.000	0.000	0.000	0.000
110	B	112	THR	0	-0.060	-0.035	17.710	0.064	0.064	0.000	0.000	0.000	0.000
111	B	113	ILE	0	0.045	0.034	17.990	-0.039	-0.039	0.000	0.000	0.000	0.000
112	B	114	TYR	0	-0.050	-0.041	21.364	-0.014	-0.014	0.000	0.000	0.000	0.000
113	B	115	PRO	0	0.027	0.009	21.607	-0.036	-0.036	0.000	0.000	0.000	0.000
114	B	116	GLY	0	0.004	-0.006	24.422	-0.027	-0.027	0.000	0.000	0.000	0.000
115	B	117	SER	0	-0.018	-0.021	27.618	-0.042	-0.042	0.000	0.000	0.000	0.000
116	B	118	GLY	0	0.029	0.011	29.470	0.012	0.012	0.000	0.000	0.000	0.000
117	B	119	PHE	0	-0.060	-0.036	28.962	-0.005	-0.005	0.000	0.000	0.000	0.000
118	B	120	GLU	-1	-0.873	-0.941	25.106	0.527	0.527	0.000	0.000	0.000	0.000
119	B	121	TRP	0	0.066	0.014	24.436	0.049	0.049	0.000	0.000	0.000	0.000
120	B	122	LYS	1	0.865	0.949	24.763	-0.379	-0.379	0.000	0.000	0.000	0.000
121	B	123	MET	0	-0.006	0.011	22.324	0.018	0.018	0.000	0.000	0.000	0.000
122	B	124	PHE	0	0.000	0.000	20.142	0.078	0.078	0.000	0.000	0.000	0.000
123	B	125	GLU	-1	-0.852	-0.908	19.819	0.519	0.519	0.000	0.000	0.000	0.000
124	B	126	GLU	-1	-0.781	-0.886	20.952	0.525	0.525	0.000	0.000	0.000	0.000
125	B	127	LEU	0	0.006	0.002	15.208	0.028	0.028	0.000	0.000	0.000	0.000
126	B	128	ALA	0	0.019	0.020	15.907	0.121	0.121	0.000	0.000	0.000	0.000
127	B	129	ARG	1	0.773	0.875	15.735	-0.470	-0.470	0.000	0.000	0.000	0.000
128	B	130	ILE	0	0.033	0.020	14.727	0.008	0.008	0.000	0.000	0.000	0.000
129	B	131	LYS	1	0.859	0.933	6.749	-3.785	-3.785	0.000	0.000	0.000	0.000
130	B	132	ARG	1	0.937	0.964	10.918	-0.568	-0.568	0.000	0.000	0.000	0.000
131	B	133	ASP	-1	-0.815	-0.919	11.647	0.550	0.550	0.000	0.000	0.000	0.000
132	B	134	ALA	0	-0.016	-0.004	9.897	-0.105	-0.105	0.000	0.000	0.000	0.000
133	B	135	VAL	0	-0.029	-0.017	6.295	-0.077	-0.077	0.000	0.000	0.000	0.000
134	B	136	LYS	1	0.806	0.921	7.714	-0.711	-0.711	0.000	0.000	0.000	0.000
135	B	137	PHE	0	-0.043	-0.031	10.508	-0.147	-0.147	0.000	0.000	0.000	0.000
136	B	138	ASP	-1	-0.835	-0.890	5.093	-1.789	-1.811	-0.001	-0.001	0.024	0.000
137	B	139	LEU	0	-0.008	0.006	7.516	-0.220	-0.220	0.000	0.000	0.000	0.000
138	B	140	PRO	0	-0.070	-0.030	7.175	0.285	0.285	0.000	0.000	0.000	0.000
139	B	141	LEU	0	-0.001	0.004	8.664	-0.538	-0.538	0.000	0.000	0.000	0.000
140	B	142	VAL	0	-0.007	-0.004	10.120	0.414	0.414	0.000	0.000	0.000	0.000
141	B	143	VAL	0	0.021	0.004	12.469	-0.256	-0.256	0.000	0.000	0.000	0.000
142	B	144	TRP	0	-0.050	-0.017	14.893	-0.025	-0.025	0.000	0.000	0.000	0.000
143	B	145	SER	0	0.014	-0.013	17.380	-0.057	-0.057	0.000	0.000	0.000	0.000
144	B	146	TYR	0	-0.033	-0.041	19.282	-0.037	-0.037	0.000	0.000	0.000	0.000
145	B	147	PRO	0	0.048	0.023	22.292	-0.024	-0.024	0.000	0.000	0.000	0.000
146	B	148	ARG	1	0.841	0.884	25.165	-0.413	-0.413	0.000	0.000	0.000	0.000
147	B	149	GLY	0	0.072	0.043	28.555	0.011	0.011	0.000	0.000	0.000	0.000
148	B	150	GLY	0	0.054	0.028	30.981	0.011	0.011	0.000	0.000	0.000	0.000
149	B	151	LYS	1	0.912	0.940	31.754	-0.305	-0.305	0.000	0.000	0.000	0.000
150	B	152	VAL	0	-0.047	-0.002	28.010	-0.010	-0.010	0.000	0.000	0.000	0.000
151	B	153	VAL	0	0.036	0.024	31.215	-0.012	-0.012	0.000	0.000	0.000	0.000
152	B	154	ASN	0	-0.004	-0.008	32.228	0.000	0.000	0.000	0.000	0.000	0.000
153	B	155	GLU	-1	-0.741	-0.845	27.255	0.384	0.384	0.000	0.000	0.000	0.000
154	B	156	THR	0	-0.039	-0.020	26.712	0.029	0.029	0.000	0.000	0.000	0.000
155	B	157	ALA	0	0.012	0.022	28.144	-0.010	-0.010	0.000	0.000	0.000	0.000
156	B	158	PRO	0	0.040	0.001	26.320	0.032	0.032	0.000	0.000	0.000	0.000
157	B	159	GLU	-1	-0.858	-0.942	25.016	0.318	0.318	0.000	0.000	0.000	0.000
158	B	160	ILE	0	-0.020	0.005	25.134	0.040	0.040	0.000	0.000	0.000	0.000
159	B	161	VAL	0	0.008	0.002	21.527	0.057	0.057	0.000	0.000	0.000	0.000
160	B	162	ALA	0	0.022	0.004	20.526	0.072	0.072	0.000	0.000	0.000	0.000
161	B	163	TYR	0	-0.007	0.004	20.048	0.052	0.052	0.000	0.000	0.000	0.000
162	B	164	ALA	0	-0.026	-0.016	20.043	0.072	0.072	0.000	0.000	0.000	0.000
163	B	165	ALA	0	0.020	0.008	16.352	0.110	0.110	0.000	0.000	0.000	0.000
164	B	166	ARG	1	0.806	0.892	15.066	-0.685	-0.685	0.000	0.000	0.000	0.000
165	B	167	ILE	0	0.018	0.001	15.980	0.109	0.109	0.000	0.000	0.000	0.000
166	B	168	ALA	0	0.006	-0.002	13.938	0.082	0.082	0.000	0.000	0.000	0.000
167	B	169	LEU	0	-0.044	-0.015	10.084	0.252	0.252	0.000	0.000	0.000	0.000
168	B	170	GLU	-1	-0.863	-0.919	11.838	1.178	1.178	0.000	0.000	0.000	0.000
169	B	171	LEU	0	-0.032	-0.011	14.234	0.006	0.006	0.000	0.000	0.000	0.000
170	B	172	GLY	0	-0.004	0.009	10.101	-0.050	-0.050	0.000	0.000	0.000	0.000
171	B	173	ALA	0	-0.052	-0.016	9.248	0.444	0.444	0.000	0.000	0.000	0.000
172	B	174	ASP	-1	-0.776	-0.891	5.667	6.030	6.030	0.000	0.000	0.000	0.000
173	B	175	ALA	0	0.020	0.006	6.815	0.526	0.526	0.000	0.000	0.000	0.000
174	B	176	MET	0	-0.029	0.019	9.683	-0.309	-0.309	0.000	0.000	0.000	0.000
175	B	177	LYS	1	0.870	0.951	13.320	-0.732	-0.732	0.000	0.000	0.000	0.000
176	B	178	ILE	0	0.010	0.003	16.818	-0.015	-0.015	0.000	0.000	0.000	0.000
177	B	179	LYS	1	0.834	0.907	19.590	-0.454	-0.454	0.000	0.000	0.000	0.000
178	B	180	TYR	0	0.049	0.031	22.784	0.014	0.014	0.000	0.000	0.000	0.000
179	B	181	THR	0	0.000	-0.024	24.398	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	182	GLY	0	-0.039	-0.011	26.687	-0.018	-0.018	0.000	0.000	0.000	0.000
181	B	183	ASP	-1	-0.800	-0.868	27.360	0.170	0.170	0.000	0.000	0.000	0.000
182	B	184	PRO	0	0.051	0.034	24.364	0.033	0.033	0.000	0.000	0.000	0.000
183	B	185	LYS	1	0.989	1.007	23.712	-0.117	-0.117	0.000	0.000	0.000	0.000
184	B	186	THR	0	-0.049	-0.062	24.150	0.028	0.028	0.000	0.000	0.000	0.000
185	B	187	PHE	0	-0.006	-0.002	19.716	0.041	0.041	0.000	0.000	0.000	0.000
186	B	188	SER	0	0.022	-0.001	19.678	0.046	0.046	0.000	0.000	0.000	0.000
187	B	189	TRP	0	-0.028	-0.011	19.031	0.014	0.014	0.000	0.000	0.000	0.000
188	B	190	ALA	0	0.010	-0.001	19.054	0.043	0.043	0.000	0.000	0.000	0.000
189	B	191	VAL	0	0.006	0.002	14.633	0.114	0.114	0.000	0.000	0.000	0.000
190	B	192	LYS	1	0.935	0.978	14.439	-0.154	-0.154	0.000	0.000	0.000	0.000
191	B	193	VAL	0	-0.080	-0.042	14.786	0.030	0.030	0.000	0.000	0.000	0.000
192	B	194	ALA	0	0.059	0.032	12.776	0.082	0.082	0.000	0.000	0.000	0.000
193	B	195	GLY	0	-0.012	0.000	11.007	0.326	0.326	0.000	0.000	0.000	0.000
194	B	196	LYS	1	0.937	0.948	4.904	1.070	1.070	0.000	0.000	0.000	0.000
195	B	197	VAL	0	-0.002	0.028	6.467	0.618	0.618	0.000	0.000	0.000	0.000
196	B	198	PRO	0	-0.004	0.007	7.427	-0.619	-0.619	0.000	0.000	0.000	0.000
197	B	199	VAL	0	0.037	0.002	10.436	0.137	0.137	0.000	0.000	0.000	0.000
198	B	200	LEU	0	-0.009	0.000	13.981	-0.148	-0.148	0.000	0.000	0.000	0.000
199	B	201	MET	0	0.007	0.007	16.333	0.022	0.022	0.000	0.000	0.000	0.000
200	B	202	SER	0	-0.021	-0.015	20.083	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	203	GLY	0	0.021	0.014	22.072	-0.033	-0.033	0.000	0.000	0.000	0.000
202	B	204	GLY	0	-0.010	-0.005	25.016	-0.017	-0.017	0.000	0.000	0.000	0.000
203	B	205	PRO	0	-0.025	-0.031	27.999	-0.007	-0.007	0.000	0.000	0.000	0.000
204	B	206	LYS	1	0.868	0.950	31.547	-0.133	-0.133	0.000	0.000	0.000	0.000
205	B	207	THR	0	-0.013	-0.015	31.605	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	208	LYS	1	0.948	0.967	34.400	-0.112	-0.112	0.000	0.000	0.000	0.000
207	B	209	THR	0	-0.003	-0.008	36.889	-0.009	-0.009	0.000	0.000	0.000	0.000
208	B	210	GLH	0	-0.062	-0.062	34.063	0.007	0.007	0.000	0.000	0.000	0.000
209	B	211	GLU	-1	-0.765	-0.883	33.112	0.081	0.081	0.000	0.000	0.000	0.000
210	B	212	ASP	-1	-0.866	-0.923	33.321	0.112	0.112	0.000	0.000	0.000	0.000
211	B	213	PHE	0	-0.020	-0.015	25.684	0.011	0.011	0.000	0.000	0.000	0.000
212	B	214	LEU	0	0.032	0.009	28.792	0.014	0.014	0.000	0.000	0.000	0.000
213	B	215	LYS	1	0.897	0.959	28.621	-0.096	-0.096	0.000	0.000	0.000	0.000
214	B	216	GLN	0	-0.033	-0.020	27.215	0.008	0.008	0.000	0.000	0.000	0.000
215	B	217	VAL	0	-0.019	-0.012	23.490	0.021	0.021	0.000	0.000	0.000	0.000
216	B	218	GLU	-1	-0.927	-0.956	23.843	0.066	0.066	0.000	0.000	0.000	0.000
217	B	219	GLY	0	0.064	0.035	24.696	-0.007	-0.007	0.000	0.000	0.000	0.000
218	B	220	VAL	0	-0.059	-0.049	20.117	0.020	0.020	0.000	0.000	0.000	0.000
219	B	221	LEU	0	-0.020	-0.015	19.252	0.027	0.027	0.000	0.000	0.000	0.000
220	B	222	GLU	-1	-0.931	-0.954	20.078	0.072	0.072	0.000	0.000	0.000	0.000
221	B	223	ALA	0	-0.064	-0.033	20.706	-0.012	-0.012	0.000	0.000	0.000	0.000
222	B	224	GLY	0	-0.008	-0.002	17.029	0.023	0.023	0.000	0.000	0.000	0.000
223	B	225	ALA	0	-0.056	-0.018	15.168	0.064	0.064	0.000	0.000	0.000	0.000
224	B	226	LEU	0	-0.040	-0.019	10.961	-0.075	-0.075	0.000	0.000	0.000	0.000
225	B	227	GLY	0	0.058	0.012	14.580	-0.102	-0.102	0.000	0.000	0.000	0.000
226	B	228	ILE	0	-0.027	-0.003	17.741	0.050	0.050	0.000	0.000	0.000	0.000
227	B	229	ALA	0	0.024	0.019	18.351	0.009	0.009	0.000	0.000	0.000	0.000
228	B	230	VAL	0	-0.009	-0.010	20.239	-0.006	-0.006	0.000	0.000	0.000	0.000
229	B	231	GLY	0	0.056	0.025	23.994	0.001	0.001	0.000	0.000	0.000	0.000
230	B	232	ARG	1	0.900	0.959	26.606	-0.259	-0.259	0.000	0.000	0.000	0.000
231	B	233	ASN	0	-0.015	-0.007	28.454	-0.038	-0.038	0.000	0.000	0.000	0.000
232	B	234	VAL	0	0.032	0.031	27.018	-0.016	-0.016	0.000	0.000	0.000	0.000
233	B	235	TRP	0	0.054	0.012	27.406	-0.022	-0.022	0.000	0.000	0.000	0.000
234	B	236	GLN	0	-0.040	-0.016	31.526	0.001	0.001	0.000	0.000	0.000	0.000
235	B	237	ARG	1	0.816	0.903	32.230	-0.137	-0.137	0.000	0.000	0.000	0.000
236	B	238	ARG	1	0.924	0.946	35.773	-0.093	-0.093	0.000	0.000	0.000	0.000
237	B	239	ASP	-1	-0.811	-0.870	36.970	0.068	0.068	0.000	0.000	0.000	0.000
238	B	240	ALA	0	0.026	0.023	32.281	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	241	LEU	0	0.046	0.017	31.021	0.003	0.003	0.000	0.000	0.000	0.000
240	B	242	LYS	1	0.894	0.943	32.076	-0.056	-0.056	0.000	0.000	0.000	0.000
241	B	243	PHE	0	-0.022	-0.018	30.267	-0.004	-0.004	0.000	0.000	0.000	0.000
242	B	244	ALA	0	0.036	0.011	28.075	0.003	0.003	0.000	0.000	0.000	0.000
243	B	245	ARG	1	0.930	0.957	27.806	-0.005	-0.005	0.000	0.000	0.000	0.000
244	B	246	ALA	0	-0.001	0.010	29.317	-0.011	-0.011	0.000	0.000	0.000	0.000
245	B	247	LEU	0	-0.023	-0.013	25.760	0.002	0.002	0.000	0.000	0.000	0.000
246	B	248	ALA	0	-0.002	-0.008	24.450	0.004	0.004	0.000	0.000	0.000	0.000
247	B	249	GLU	-1	-0.943	-0.962	24.941	-0.060	-0.060	0.000	0.000	0.000	0.000
248	B	250	LEU	0	-0.039	-0.011	25.481	-0.010	-0.010	0.000	0.000	0.000	0.000
249	B	251	VAL	0	-0.052	-0.031	20.238	-0.003	-0.003	0.000	0.000	0.000	0.000
250	B	252	TYR	0	-0.096	-0.076	18.915	-0.058	-0.058	0.000	0.000	0.000	0.000

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