FMO DATABASE

FMODB ID: 72K5K

Calculation Name: 5JHO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JHO

Chain ID: A

ChEMBL ID:

UniProt ID: Q2Y0W8

Base Structure: X-ray

Registration Date: 2023-06-22

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3301301.067466
FMO2-HF: Nuclear repulsion	3203414.141957
FMO2-HF: Total energy	-97886.925508
FMO2-MP2: Total energy	-98172.623463

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:42:PRO)

Summations of interaction energy for fragment #1(A:42:PRO)

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.
-27.502	-31.74	24.766	-9.37	-11.159	0.025

Interaction energy analysis for fragmet #1(A:42:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.017

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	44	GLN	0	0.043	-0.004	2.736	-1.840	0.650	0.435	-1.126	-1.800	-0.009
4	A	45	ARG	1	0.836	0.911	1.807	-23.909	-31.358	24.321	-8.008	-8.865	0.035
5	A	46	VAL	0	0.049	0.020	3.693	0.621	1.342	0.010	-0.236	-0.494	-0.001
6	A	47	GLN	0	0.063	0.042	6.230	0.333	0.333	0.000	0.000	0.000	0.000
7	A	48	PHE	0	-0.025	-0.014	6.873	0.390	0.390	0.000	0.000	0.000	0.000
8	A	49	ILE	0	-0.011	-0.005	7.070	0.270	0.270	0.000	0.000	0.000	0.000
9	A	50	LEU	0	0.053	0.031	10.029	0.102	0.102	0.000	0.000	0.000	0.000
10	A	51	GLY	0	0.022	0.021	11.631	0.089	0.089	0.000	0.000	0.000	0.000
11	A	52	THR	0	-0.099	-0.063	13.015	0.063	0.063	0.000	0.000	0.000	0.000
12	A	53	GLU	-1	-0.916	-0.923	13.721	0.015	0.015	0.000	0.000	0.000	0.000
13	A	54	GLU	-1	-0.951	-0.960	15.989	-0.085	-0.085	0.000	0.000	0.000	0.000
14	A	55	ASP	-1	-0.827	-0.940	18.469	-0.108	-0.108	0.000	0.000	0.000	0.000
15	A	56	GLU	-1	-0.946	-0.962	21.701	-0.068	-0.068	0.000	0.000	0.000	0.000
16	A	57	GLU	-1	-0.856	-0.890	25.227	-0.082	-0.082	0.000	0.000	0.000	0.000
17	A	58	HIS	1	0.800	0.860	21.201	0.072	0.072	0.000	0.000	0.000	0.000
18	A	59	VAL	0	-0.007	0.007	21.991	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	60	PRO	0	0.020	0.007	19.731	0.015	0.015	0.000	0.000	0.000	0.000
20	A	61	HIS	1	0.827	0.937	22.575	0.153	0.153	0.000	0.000	0.000	0.000
21	A	62	GLU	-1	-0.896	-0.958	24.193	-0.223	-0.223	0.000	0.000	0.000	0.000
22	A	63	LEU	0	0.001	-0.015	23.535	0.013	0.013	0.000	0.000	0.000	0.000
23	A	64	PHE	0	-0.051	-0.003	26.975	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	65	THR	0	0.000	-0.007	25.660	0.005	0.005	0.000	0.000	0.000	0.000
25	A	66	GLU	-1	-0.762	-0.874	28.768	-0.085	-0.085	0.000	0.000	0.000	0.000
26	A	67	LEU	0	-0.011	0.006	29.341	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	68	ASP	-1	-0.799	-0.880	31.715	-0.066	-0.066	0.000	0.000	0.000	0.000
28	A	69	GLU	-1	-0.796	-0.875	33.529	-0.087	-0.087	0.000	0.000	0.000	0.000
29	A	70	ILE	0	0.006	0.003	35.765	0.004	0.004	0.000	0.000	0.000	0.000
30	A	71	CYS	0	-0.086	-0.049	37.444	0.001	0.001	0.000	0.000	0.000	0.000
31	A	72	MET	0	-0.044	0.008	39.967	0.001	0.001	0.000	0.000	0.000	0.000
32	A	73	LYS	1	0.846	0.892	41.996	0.028	0.028	0.000	0.000	0.000	0.000
33	A	74	GLU	-1	-0.877	-0.939	44.806	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	75	GLY	0	-0.057	-0.025	47.724	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	76	GLU	-1	-0.881	-0.920	47.531	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	77	ASP	-1	-0.862	-0.914	47.314	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	78	ALA	0	-0.031	-0.018	43.387	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	79	GLU	-1	-0.905	-0.961	42.716	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	80	TRP	0	-0.034	-0.027	34.103	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	81	LYS	1	0.836	0.908	38.892	0.047	0.047	0.000	0.000	0.000	0.000
41	A	82	GLH	0	0.017	-0.013	35.787	0.000	0.000	0.000	0.000	0.000	0.000
42	A	83	THR	0	-0.074	-0.061	33.970	0.001	0.001	0.000	0.000	0.000	0.000
43	A	84	ALA	0	-0.014	0.000	31.671	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	85	ARG	1	0.790	0.883	31.548	0.105	0.105	0.000	0.000	0.000	0.000
45	A	86	TRP	0	0.007	-0.015	26.906	0.000	0.000	0.000	0.000	0.000	0.000
46	A	87	LEU	0	-0.035	-0.024	28.850	0.007	0.007	0.000	0.000	0.000	0.000
47	A	88	LYS	1	0.814	0.917	22.405	0.293	0.293	0.000	0.000	0.000	0.000
48	A	89	PHE	0	-0.064	-0.016	26.385	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	90	GLU	-1	-0.686	-0.790	28.569	-0.160	-0.160	0.000	0.000	0.000	0.000
50	A	91	GLU	-1	-0.819	-0.920	30.482	-0.109	-0.109	0.000	0.000	0.000	0.000
51	A	92	ASH	0	-0.015	-0.046	31.854	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	93	VAL	0	0.003	0.008	35.351	0.003	0.003	0.000	0.000	0.000	0.000
53	A	94	GLU	-1	-0.889	-0.963	38.446	-0.092	-0.092	0.000	0.000	0.000	0.000
54	A	95	ASP	-1	-0.840	-0.917	40.819	-0.066	-0.066	0.000	0.000	0.000	0.000
55	A	96	GLY	0	-0.025	-0.015	43.417	0.003	0.003	0.000	0.000	0.000	0.000
56	A	97	GLY	0	0.024	0.015	43.099	0.003	0.003	0.000	0.000	0.000	0.000
57	A	98	GLU	-1	-0.911	-0.924	44.097	-0.055	-0.055	0.000	0.000	0.000	0.000
58	A	99	ARG	1	0.707	0.820	42.887	0.066	0.066	0.000	0.000	0.000	0.000
59	A	100	TRP	0	-0.014	0.009	35.855	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	101	SER	0	0.004	0.014	36.138	0.001	0.001	0.000	0.000	0.000	0.000
61	A	102	LYS	1	0.907	0.939	38.086	0.095	0.095	0.000	0.000	0.000	0.000
62	A	103	PRO	0	-0.009	0.014	33.870	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	104	TYR	0	-0.087	-0.049	30.033	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	105	VAL	0	0.023	0.004	25.891	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	106	ALA	0	0.040	0.035	25.335	0.004	0.004	0.000	0.000	0.000	0.000
66	A	107	THR	0	-0.018	-0.006	24.521	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	108	LEU	0	0.044	0.026	21.028	0.014	0.014	0.000	0.000	0.000	0.000
68	A	109	SER	0	-0.016	-0.003	23.992	0.000	0.000	0.000	0.000	0.000	0.000
69	A	110	LEU	0	0.067	0.020	16.930	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	111	HIS	0	-0.056	-0.022	20.204	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	112	SER	0	0.026	0.008	22.004	0.009	0.009	0.000	0.000	0.000	0.000
72	A	113	LEU	0	0.041	0.026	17.815	0.007	0.007	0.000	0.000	0.000	0.000
73	A	114	PHE	0	-0.005	-0.005	15.440	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	115	GLU	-1	-0.800	-0.903	18.618	-0.051	-0.051	0.000	0.000	0.000	0.000
75	A	116	LEU	0	0.017	0.019	19.219	0.022	0.022	0.000	0.000	0.000	0.000
76	A	117	ARG	1	0.838	0.888	10.074	0.236	0.236	0.000	0.000	0.000	0.000
77	A	118	SER	0	-0.020	-0.013	16.930	0.043	0.043	0.000	0.000	0.000	0.000
78	A	119	CYS	0	-0.041	-0.023	19.091	0.030	0.030	0.000	0.000	0.000	0.000
79	A	120	LEU	0	0.038	0.013	17.101	0.020	0.020	0.000	0.000	0.000	0.000
80	A	121	ILE	0	-0.046	-0.007	14.121	0.026	0.026	0.000	0.000	0.000	0.000
81	A	122	ASN	0	-0.075	-0.048	17.323	0.058	0.058	0.000	0.000	0.000	0.000
82	A	123	GLY	0	0.043	0.038	20.969	0.009	0.009	0.000	0.000	0.000	0.000
83	A	124	THR	0	0.020	0.025	22.246	0.017	0.017	0.000	0.000	0.000	0.000
84	A	125	VAL	0	-0.012	-0.017	19.217	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	126	LEU	0	-0.034	-0.012	22.509	0.019	0.019	0.000	0.000	0.000	0.000
86	A	127	LEU	0	0.020	0.004	18.157	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	128	ASP	-1	-0.813	-0.873	22.820	-0.039	-0.039	0.000	0.000	0.000	0.000
88	A	129	MET	0	0.006	0.015	25.403	0.011	0.011	0.000	0.000	0.000	0.000
89	A	130	HIS	0	0.005	0.011	28.224	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	131	ALA	0	-0.015	0.000	31.459	0.006	0.006	0.000	0.000	0.000	0.000
91	A	132	ASN	0	-0.109	-0.077	33.742	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	133	SER	0	0.008	-0.009	36.543	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	134	ILE	0	0.064	0.024	35.082	0.001	0.001	0.000	0.000	0.000	0.000
94	A	135	GLU	-1	-0.907	-0.960	36.909	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	136	GLU	-1	-0.783	-0.857	36.051	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	137	ILE	0	0.031	0.003	31.520	0.004	0.004	0.000	0.000	0.000	0.000
97	A	138	SER	0	-0.044	-0.036	33.058	0.001	0.001	0.000	0.000	0.000	0.000
98	A	139	ASP	-1	-0.817	-0.893	34.775	0.009	0.009	0.000	0.000	0.000	0.000
99	A	140	LEU	0	-0.019	-0.017	31.468	0.006	0.006	0.000	0.000	0.000	0.000
100	A	141	ILE	0	-0.021	-0.001	29.211	0.005	0.005	0.000	0.000	0.000	0.000
101	A	142	LEU	0	-0.021	-0.021	31.188	0.007	0.007	0.000	0.000	0.000	0.000
102	A	143	ASP	-1	-0.855	-0.925	33.901	0.027	0.027	0.000	0.000	0.000	0.000
103	A	144	GLN	0	-0.015	0.000	26.006	0.011	0.011	0.000	0.000	0.000	0.000
104	A	145	GLN	0	-0.035	-0.005	30.556	0.003	0.003	0.000	0.000	0.000	0.000
105	A	146	GLU	-1	-0.909	-0.960	26.023	0.072	0.072	0.000	0.000	0.000	0.000
106	A	147	LEU	0	0.030	0.015	27.785	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	148	SER	0	-0.060	-0.049	30.223	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	149	SER	0	-0.056	-0.029	32.329	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	150	ASP	-1	-0.880	-0.923	31.141	0.053	0.053	0.000	0.000	0.000	0.000
110	A	151	LEU	0	-0.022	-0.010	33.281	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	152	ASN	0	-0.012	-0.032	36.330	0.004	0.004	0.000	0.000	0.000	0.000
112	A	153	ASP	-1	-0.864	-0.940	39.928	0.026	0.026	0.000	0.000	0.000	0.000
113	A	154	SER	0	-0.026	-0.025	42.147	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	155	MET	0	0.014	0.050	36.268	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	156	ARG	1	0.866	0.932	37.074	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	157	VAL	0	-0.037	-0.020	38.976	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	158	LYS	1	0.894	0.936	41.071	0.007	0.007	0.000	0.000	0.000	0.000
118	A	159	VAL	0	0.034	0.018	34.851	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	160	ARG	1	0.873	0.928	37.956	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	161	GLU	-1	-0.874	-0.942	39.428	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	162	ALA	0	0.029	-0.004	38.172	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	163	LEU	0	-0.007	0.010	33.754	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	164	LEU	0	-0.026	0.003	37.754	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	165	LYS	1	0.785	0.905	41.018	0.021	0.021	0.000	0.000	0.000	0.000
125	A	166	LYS	1	0.861	0.927	41.366	0.027	0.027	0.000	0.000	0.000	0.000
126	A	167	HIS	1	0.894	0.921	36.167	0.053	0.053	0.000	0.000	0.000	0.000
127	A	168	HIS	0	0.005	0.035	40.947	0.000	0.000	0.000	0.000	0.000	0.000
128	A	169	HIS	1	0.835	0.895	37.324	0.065	0.065	0.000	0.000	0.000	0.000
129	A	170	GLN	0	0.030	0.000	40.269	0.003	0.003	0.000	0.000	0.000	0.000
130	A	171	ASN	0	-0.046	-0.018	40.697	0.000	0.000	0.000	0.000	0.000	0.000
131	A	172	GLU	-1	-0.899	-0.947	44.415	-0.047	-0.047	0.000	0.000	0.000	0.000
132	A	173	LYS	1	0.834	0.917	43.483	0.055	0.055	0.000	0.000	0.000	0.000
133	A	232	LYS	1	0.831	0.889	43.380	0.061	0.061	0.000	0.000	0.000	0.000
134	A	233	VAL	0	-0.027	-0.024	47.190	0.001	0.001	0.000	0.000	0.000	0.000
135	A	234	ASP	-1	-0.754	-0.851	42.610	-0.065	-0.065	0.000	0.000	0.000	0.000
136	A	235	LEU	0	-0.009	0.009	39.989	0.000	0.000	0.000	0.000	0.000	0.000
137	A	236	HIS	0	-0.041	-0.038	41.137	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	237	PHE	0	0.037	0.012	33.540	0.000	0.000	0.000	0.000	0.000	0.000
139	A	238	MET	0	0.072	0.034	37.702	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	239	LYS	1	0.908	0.950	38.117	0.076	0.076	0.000	0.000	0.000	0.000
141	A	240	LYS	1	0.830	0.934	35.045	0.115	0.115	0.000	0.000	0.000	0.000
142	A	241	ILE	0	0.008	0.022	32.555	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	242	PRO	0	0.033	0.025	29.511	0.009	0.009	0.000	0.000	0.000	0.000
144	A	243	THR	0	-0.024	-0.029	32.451	0.000	0.000	0.000	0.000	0.000	0.000
145	A	244	GLY	0	0.020	0.022	31.696	0.008	0.008	0.000	0.000	0.000	0.000
146	A	245	ALA	0	-0.042	-0.006	29.193	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	246	GLU	-1	-0.760	-0.833	27.513	-0.110	-0.110	0.000	0.000	0.000	0.000
148	A	247	ALA	0	-0.005	-0.009	29.262	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	248	SER	0	0.012	0.011	25.270	0.006	0.006	0.000	0.000	0.000	0.000
150	A	249	ASN	0	0.034	0.004	28.069	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	250	VAL	0	-0.004	0.001	26.388	0.006	0.006	0.000	0.000	0.000	0.000
152	A	251	LEU	0	-0.014	-0.005	28.958	0.005	0.005	0.000	0.000	0.000	0.000
153	A	252	VAL	0	0.003	0.000	28.524	0.005	0.005	0.000	0.000	0.000	0.000
154	A	253	GLY	0	0.032	-0.002	31.652	0.000	0.000	0.000	0.000	0.000	0.000
155	A	254	GLU	-1	-0.796	-0.884	33.827	-0.035	-0.035	0.000	0.000	0.000	0.000
156	A	255	VAL	0	-0.003	-0.016	36.504	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	256	ASP	-1	-0.850	-0.929	38.505	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	257	ILE	0	-0.078	-0.031	39.733	0.002	0.002	0.000	0.000	0.000	0.000
159	A	258	LEU	0	-0.021	-0.001	34.191	0.005	0.005	0.000	0.000	0.000	0.000
160	A	259	ASP	-1	-0.829	-0.899	35.681	0.021	0.021	0.000	0.000	0.000	0.000
161	A	260	ARG	1	0.745	0.832	30.802	-0.036	-0.036	0.000	0.000	0.000	0.000
162	A	261	PRO	0	-0.067	-0.028	27.504	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	262	ILE	0	0.045	0.024	28.634	0.007	0.007	0.000	0.000	0.000	0.000
164	A	263	VAL	0	-0.014	-0.020	23.452	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	264	ALA	0	-0.009	0.001	25.474	0.015	0.015	0.000	0.000	0.000	0.000
166	A	265	PHE	0	-0.012	0.002	20.949	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	266	VAL	0	0.003	-0.003	24.039	0.018	0.018	0.000	0.000	0.000	0.000
168	A	267	ARG	1	0.769	0.857	19.172	0.094	0.094	0.000	0.000	0.000	0.000
169	A	268	LEU	0	-0.037	-0.010	25.146	0.015	0.015	0.000	0.000	0.000	0.000
170	A	269	SER	0	0.009	-0.014	27.235	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	270	PRO	0	-0.011	0.014	28.294	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	271	ALA	0	0.024	0.010	29.840	0.001	0.001	0.000	0.000	0.000	0.000
173	A	272	VAL	0	-0.008	-0.018	31.292	0.006	0.006	0.000	0.000	0.000	0.000
174	A	273	LEU	0	-0.046	-0.014	34.643	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	274	LEU	0	0.015	0.011	33.672	0.006	0.006	0.000	0.000	0.000	0.000
176	A	275	SER	0	-0.014	-0.015	37.528	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	276	GLY	0	-0.015	-0.008	40.945	0.002	0.002	0.000	0.000	0.000	0.000
178	A	277	LEU	0	-0.002	0.018	33.548	0.000	0.000	0.000	0.000	0.000	0.000
179	A	278	THR	0	0.035	0.023	34.178	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	279	GLU	-1	-0.816	-0.869	36.403	-0.086	-0.086	0.000	0.000	0.000	0.000
181	A	280	VAL	0	-0.022	-0.017	36.480	0.003	0.003	0.000	0.000	0.000	0.000
182	A	281	PRO	0	-0.073	-0.037	37.308	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	282	ILE	0	0.011	0.005	32.487	0.000	0.000	0.000	0.000	0.000	0.000
184	A	283	PRO	0	-0.017	-0.016	32.813	0.002	0.002	0.000	0.000	0.000	0.000
185	A	284	THR	0	0.019	0.012	30.467	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	285	ARG	1	0.741	0.838	25.553	0.109	0.109	0.000	0.000	0.000	0.000
187	A	286	PHE	0	0.004	-0.006	21.940	0.006	0.006	0.000	0.000	0.000	0.000
188	A	287	LEU	0	-0.005	0.001	26.589	0.004	0.004	0.000	0.000	0.000	0.000
189	A	288	PHE	0	0.013	0.004	22.883	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	289	ILE	0	0.004	0.006	26.675	0.000	0.000	0.000	0.000	0.000	0.000
191	A	290	LEU	0	-0.014	-0.002	26.329	0.004	0.004	0.000	0.000	0.000	0.000
192	A	291	LEU	0	0.010	0.012	29.112	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	292	GLY	0	0.049	0.017	31.834	0.007	0.007	0.000	0.000	0.000	0.000
194	A	293	PRO	0	0.001	0.015	32.890	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	294	VAL	0	-0.011	-0.002	35.500	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	295	GLY	0	-0.025	-0.013	37.245	0.004	0.004	0.000	0.000	0.000	0.000
197	A	296	LYS	1	0.846	0.913	30.748	0.031	0.031	0.000	0.000	0.000	0.000
198	A	297	GLY	0	0.026	0.014	32.322	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	298	GLN	0	0.013	-0.011	33.056	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	299	GLN	0	-0.024	-0.006	27.422	0.001	0.001	0.000	0.000	0.000	0.000
201	A	300	TYR	0	0.030	0.001	28.372	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	301	HIS	1	0.873	0.927	28.936	0.092	0.092	0.000	0.000	0.000	0.000
203	A	302	GLU	-1	-0.795	-0.888	27.165	-0.145	-0.145	0.000	0.000	0.000	0.000
204	A	303	ILE	0	-0.032	0.003	23.494	-0.020	-0.020	0.000	0.000	0.000	0.000
205	A	304	GLY	0	0.026	0.017	24.576	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	305	ARG	1	0.732	0.806	26.181	0.151	0.151	0.000	0.000	0.000	0.000
207	A	306	SER	0	-0.036	-0.030	21.515	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	307	MET	0	-0.002	0.002	19.986	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	308	ALA	0	0.001	-0.007	22.434	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	309	THR	0	0.013	-0.009	21.864	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	310	ILE	0	-0.016	0.016	15.233	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	311	MET	0	-0.031	-0.008	18.934	-0.040	-0.040	0.000	0.000	0.000	0.000
213	A	312	THR	0	-0.105	-0.063	21.169	0.010	0.010	0.000	0.000	0.000	0.000
214	A	313	ASP	-1	-0.808	-0.909	15.616	-0.557	-0.557	0.000	0.000	0.000	0.000
215	A	314	GLU	-1	-0.840	-0.911	17.600	-0.308	-0.308	0.000	0.000	0.000	0.000
216	A	315	ILE	0	0.043	0.041	11.383	0.036	0.036	0.000	0.000	0.000	0.000
217	A	316	PHE	0	0.027	0.000	13.735	0.008	0.008	0.000	0.000	0.000	0.000
218	A	317	HIS	1	0.807	0.894	15.188	0.372	0.372	0.000	0.000	0.000	0.000
219	A	318	ASP	-1	-0.891	-0.953	15.864	-0.344	-0.344	0.000	0.000	0.000	0.000
220	A	319	VAL	0	-0.024	-0.008	12.052	0.036	0.036	0.000	0.000	0.000	0.000
221	A	320	ALA	0	0.010	0.005	15.070	0.068	0.068	0.000	0.000	0.000	0.000
222	A	321	TYR	0	-0.080	-0.071	18.377	0.047	0.047	0.000	0.000	0.000	0.000
223	A	322	LYS	1	0.787	0.887	15.970	0.328	0.328	0.000	0.000	0.000	0.000
224	A	323	ALA	0	-0.048	-0.003	15.080	0.024	0.024	0.000	0.000	0.000	0.000
225	A	324	LYS	1	0.783	0.867	15.517	0.099	0.099	0.000	0.000	0.000	0.000
226	A	325	GLU	-1	-0.963	-0.975	13.817	0.394	0.394	0.000	0.000	0.000	0.000
227	A	326	ARG	1	0.841	0.905	15.753	-0.148	-0.148	0.000	0.000	0.000	0.000
228	A	327	ASP	-1	-0.862	-0.953	10.911	0.322	0.322	0.000	0.000	0.000	0.000
229	A	328	ASP	-1	-0.771	-0.879	10.893	-0.195	-0.195	0.000	0.000	0.000	0.000
230	A	329	LEU	0	0.017	-0.002	11.905	-0.178	-0.178	0.000	0.000	0.000	0.000
231	A	330	LEU	0	-0.050	-0.015	11.312	-0.073	-0.073	0.000	0.000	0.000	0.000
232	A	331	ALA	0	0.005	0.002	7.533	-0.156	-0.156	0.000	0.000	0.000	0.000
233	A	332	GLY	0	0.048	0.031	8.501	-0.331	-0.331	0.000	0.000	0.000	0.000
234	A	333	ILE	0	-0.050	-0.029	11.022	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	334	ASP	-1	-0.833	-0.893	7.878	-0.508	-0.508	0.000	0.000	0.000	0.000
236	A	335	GLU	-1	-0.948	-0.976	6.990	-1.504	-1.504	0.000	0.000	0.000	0.000
237	A	336	PHE	0	0.068	0.030	8.350	0.127	0.127	0.000	0.000	0.000	0.000
238	A	337	LEU	0	-0.056	-0.047	11.718	0.103	0.103	0.000	0.000	0.000	0.000
239	A	338	ASP	-1	-0.934	-0.952	6.780	-1.755	-1.755	0.000	0.000	0.000	0.000
240	A	339	GLN	0	-0.093	-0.046	10.090	0.087	0.087	0.000	0.000	0.000	0.000
241	A	340	VAL	0	-0.044	0.009	12.682	0.097	0.097	0.000	0.000	0.000	0.000
242	A	341	THR	0	-0.023	-0.014	16.094	0.011	0.011	0.000	0.000	0.000	0.000
243	A	342	VAL	0	0.010	-0.006	18.469	0.020	0.020	0.000	0.000	0.000	0.000
244	A	343	LEU	0	-0.017	-0.013	21.088	0.008	0.008	0.000	0.000	0.000	0.000
245	A	344	PRO	0	-0.030	-0.003	24.118	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:PRO)