FMO DATABASE

FMODB ID: 94RK2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3294771.536083
FMO2-HF: Nuclear repulsion	3196887.186697
FMO2-HF: Total energy	-97884.349386
FMO2-MP2: Total energy	-98170.039037

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.
-5.068	-9.562	25.492	-8.075	-12.924	-0.017

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 : -0.049 / q_NPA : -0.059

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	0.129	0.037	2.237	-2.056	0.970	1.602	-2.043	-2.585	-0.014
4	A	45	ARG	1	0.893	0.962	1.647	-1.664	-9.099	23.784	-6.811	-9.539	-0.001
5	A	46	VAL	0	0.035	0.009	3.080	0.811	0.726	0.106	0.779	-0.800	-0.002
6	A	47	GLN	0	0.075	0.063	5.358	0.430	0.430	0.000	0.000	0.000	0.000
7	A	48	PHE	0	-0.044	-0.026	5.991	0.340	0.340	0.000	0.000	0.000	0.000
8	A	49	ILE	0	-0.020	-0.011	7.376	0.176	0.176	0.000	0.000	0.000	0.000
9	A	50	LEU	0	0.059	0.048	9.389	0.146	0.146	0.000	0.000	0.000	0.000
10	A	51	GLY	0	-0.019	-0.016	10.849	0.110	0.110	0.000	0.000	0.000	0.000
11	A	52	THR	0	-0.134	-0.072	11.911	0.093	0.093	0.000	0.000	0.000	0.000
12	A	53	GLU	-1	-0.880	-0.931	13.056	-0.332	-0.332	0.000	0.000	0.000	0.000
13	A	54	GLU	-1	-1.000	-0.992	16.048	-0.138	-0.138	0.000	0.000	0.000	0.000
14	A	55	ASP	-1	-0.887	-0.953	18.768	-0.245	-0.245	0.000	0.000	0.000	0.000
15	A	56	GLU	-1	-0.959	-0.977	21.642	-0.111	-0.111	0.000	0.000	0.000	0.000
16	A	57	GLU	-1	-0.927	-0.967	25.205	-0.143	-0.143	0.000	0.000	0.000	0.000
17	A	58	HIS	1	0.825	0.901	20.635	0.183	0.183	0.000	0.000	0.000	0.000
18	A	59	VAL	0	-0.033	-0.010	21.360	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	60	PRO	0	0.056	0.021	19.507	0.013	0.013	0.000	0.000	0.000	0.000
20	A	61	HIS	1	0.833	0.933	22.190	0.172	0.172	0.000	0.000	0.000	0.000
21	A	62	GLU	-1	-0.933	-0.970	24.094	-0.176	-0.176	0.000	0.000	0.000	0.000
22	A	63	LEU	0	0.021	-0.003	22.912	0.008	0.008	0.000	0.000	0.000	0.000
23	A	64	PHE	0	-0.035	-0.002	26.751	0.003	0.003	0.000	0.000	0.000	0.000
24	A	65	THR	0	-0.024	-0.016	26.613	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	66	GLU	-1	-0.783	-0.895	29.017	-0.085	-0.085	0.000	0.000	0.000	0.000
26	A	67	LEU	0	-0.028	-0.004	29.898	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	68	ASP	-1	-0.787	-0.892	31.912	-0.080	-0.080	0.000	0.000	0.000	0.000
28	A	69	GLU	-1	-0.817	-0.901	33.921	-0.086	-0.086	0.000	0.000	0.000	0.000
29	A	70	ILE	0	-0.005	-0.001	36.124	0.004	0.004	0.000	0.000	0.000	0.000
30	A	71	CYS	0	-0.071	-0.046	38.074	0.000	0.000	0.000	0.000	0.000	0.000
31	A	72	MET	0	-0.017	0.000	40.528	0.002	0.002	0.000	0.000	0.000	0.000
32	A	73	LYS	1	0.959	0.984	42.559	0.039	0.039	0.000	0.000	0.000	0.000
33	A	74	GLU	-1	-0.877	-0.938	45.219	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	75	GLY	0	-0.067	-0.024	47.880	0.001	0.001	0.000	0.000	0.000	0.000
35	A	76	GLU	-1	-1.000	-1.011	48.016	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	77	ASP	-1	-0.889	-0.938	47.540	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	78	ALA	0	-0.031	-0.024	43.741	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	79	GLU	-1	-0.950	-0.980	43.160	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	80	TRP	0	-0.050	-0.020	34.689	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	81	LYS	1	0.892	0.946	39.213	0.054	0.054	0.000	0.000	0.000	0.000
41	A	82	GLH	0	0.038	0.008	36.066	0.000	0.000	0.000	0.000	0.000	0.000
42	A	83	THR	0	-0.082	-0.057	34.663	0.002	0.002	0.000	0.000	0.000	0.000
43	A	84	ALA	0	-0.009	-0.004	32.215	0.001	0.001	0.000	0.000	0.000	0.000
44	A	85	ARG	1	0.810	0.907	31.914	0.087	0.087	0.000	0.000	0.000	0.000
45	A	86	TRP	0	0.030	0.003	27.174	0.001	0.001	0.000	0.000	0.000	0.000
46	A	87	LEU	0	-0.011	-0.014	28.927	0.001	0.001	0.000	0.000	0.000	0.000
47	A	88	LYS	1	0.911	0.983	22.840	0.218	0.218	0.000	0.000	0.000	0.000
48	A	89	PHE	0	-0.054	-0.021	26.995	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	90	GLU	-1	-0.690	-0.821	29.210	-0.123	-0.123	0.000	0.000	0.000	0.000
50	A	91	GLU	-1	-0.905	-0.953	30.922	-0.083	-0.083	0.000	0.000	0.000	0.000
51	A	92	ASH	0	-0.022	-0.049	32.533	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	93	VAL	0	0.008	0.024	35.990	0.003	0.003	0.000	0.000	0.000	0.000
53	A	94	GLU	-1	-0.928	-0.979	39.144	-0.066	-0.066	0.000	0.000	0.000	0.000
54	A	95	ASP	-1	-0.952	-0.985	41.349	-0.051	-0.051	0.000	0.000	0.000	0.000
55	A	96	GLY	0	-0.002	-0.003	43.839	0.002	0.002	0.000	0.000	0.000	0.000
56	A	97	GLY	0	0.003	-0.011	43.180	0.001	0.001	0.000	0.000	0.000	0.000
57	A	98	GLU	-1	-0.973	-0.964	44.192	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	99	ARG	1	0.893	0.944	43.873	0.053	0.053	0.000	0.000	0.000	0.000
59	A	100	TRP	0	-0.004	0.013	36.019	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	101	SER	0	0.045	0.049	36.448	0.001	0.001	0.000	0.000	0.000	0.000
61	A	102	LYS	1	0.887	0.932	38.476	0.064	0.064	0.000	0.000	0.000	0.000
62	A	103	PRO	0	-0.002	0.007	34.033	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	104	TYR	0	-0.098	-0.065	30.353	0.001	0.001	0.000	0.000	0.000	0.000
64	A	105	VAL	0	0.024	0.002	26.298	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	106	ALA	0	0.008	0.024	25.851	0.004	0.004	0.000	0.000	0.000	0.000
66	A	107	THR	0	-0.004	0.001	24.877	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	108	LEU	0	0.058	0.028	21.069	0.006	0.006	0.000	0.000	0.000	0.000
68	A	109	SER	0	0.014	0.019	24.097	0.002	0.002	0.000	0.000	0.000	0.000
69	A	110	LEU	0	0.078	0.022	17.838	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	111	HIS	0	-0.082	-0.051	20.906	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	112	SER	0	0.008	0.015	22.523	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	113	LEU	0	0.054	0.027	18.083	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	114	PHE	0	-0.003	-0.001	15.345	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	115	GLU	-1	-0.832	-0.915	18.957	-0.089	-0.089	0.000	0.000	0.000	0.000
75	A	116	LEU	0	0.034	0.023	19.478	0.006	0.006	0.000	0.000	0.000	0.000
76	A	117	ARG	1	0.832	0.893	10.737	0.332	0.332	0.000	0.000	0.000	0.000
77	A	118	SER	0	-0.033	-0.023	17.445	0.005	0.005	0.000	0.000	0.000	0.000
78	A	119	CYS	0	-0.033	-0.018	19.456	0.017	0.017	0.000	0.000	0.000	0.000
79	A	120	LEU	0	0.028	0.017	16.922	0.011	0.011	0.000	0.000	0.000	0.000
80	A	121	ILE	0	-0.061	-0.018	15.092	0.000	0.000	0.000	0.000	0.000	0.000
81	A	122	ASN	0	-0.075	-0.046	17.999	0.035	0.035	0.000	0.000	0.000	0.000
82	A	123	GLY	0	0.037	0.053	21.603	0.012	0.012	0.000	0.000	0.000	0.000
83	A	124	THR	0	0.011	0.001	22.407	0.001	0.001	0.000	0.000	0.000	0.000
84	A	125	VAL	0	-0.007	-0.009	18.774	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	126	LEU	0	-0.034	-0.010	22.020	0.008	0.008	0.000	0.000	0.000	0.000
86	A	127	LEU	0	0.000	-0.007	18.212	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	128	ASP	-1	-0.822	-0.897	22.729	-0.164	-0.164	0.000	0.000	0.000	0.000
88	A	129	MET	0	-0.023	0.002	25.202	0.014	0.014	0.000	0.000	0.000	0.000
89	A	130	HIS	0	-0.004	0.014	28.111	0.000	0.000	0.000	0.000	0.000	0.000
90	A	131	ALA	0	0.043	0.031	31.376	0.007	0.007	0.000	0.000	0.000	0.000
91	A	132	ASN	0	-0.071	-0.036	33.839	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	133	SER	0	0.018	-0.003	36.448	0.001	0.001	0.000	0.000	0.000	0.000
93	A	134	ILE	0	0.091	0.041	35.060	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	135	GLU	-1	-0.929	-0.958	36.836	-0.053	-0.053	0.000	0.000	0.000	0.000
95	A	136	GLU	-1	-0.899	-0.952	35.362	-0.062	-0.062	0.000	0.000	0.000	0.000
96	A	137	ILE	0	0.018	-0.004	31.149	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	138	SER	0	-0.027	-0.037	32.658	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	139	ASP	-1	-0.843	-0.909	34.351	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	140	LEU	0	0.035	0.014	31.090	0.002	0.002	0.000	0.000	0.000	0.000
100	A	141	ILE	0	-0.054	-0.015	29.137	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	142	LEU	0	-0.061	-0.051	30.875	0.004	0.004	0.000	0.000	0.000	0.000
102	A	143	ASP	-1	-0.914	-0.950	33.457	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	144	GLN	0	-0.027	-0.010	26.092	0.004	0.004	0.000	0.000	0.000	0.000
104	A	145	GLN	0	-0.052	-0.036	30.083	0.001	0.001	0.000	0.000	0.000	0.000
105	A	146	GLU	-1	-0.979	-0.992	26.092	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	147	LEU	0	0.078	0.041	27.662	0.001	0.001	0.000	0.000	0.000	0.000
107	A	148	SER	0	-0.056	-0.024	30.332	0.002	0.002	0.000	0.000	0.000	0.000
108	A	149	SER	0	-0.094	-0.051	32.283	0.005	0.005	0.000	0.000	0.000	0.000
109	A	150	ASP	-1	-0.877	-0.921	30.472	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	151	LEU	0	-0.103	-0.058	33.630	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	152	ASN	0	0.011	-0.012	36.618	0.004	0.004	0.000	0.000	0.000	0.000
112	A	153	ASP	-1	-0.839	-0.930	39.971	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	154	SER	0	-0.061	-0.042	42.466	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	155	MET	0	0.011	0.022	36.504	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	156	ARG	1	0.975	1.006	37.068	0.036	0.036	0.000	0.000	0.000	0.000
116	A	157	VAL	0	-0.056	-0.026	39.206	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	158	LYS	1	0.960	0.977	41.482	0.030	0.030	0.000	0.000	0.000	0.000
118	A	159	VAL	0	0.059	0.034	35.163	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	160	ARG	1	0.882	0.932	38.191	0.041	0.041	0.000	0.000	0.000	0.000
120	A	161	GLU	-1	-0.973	-0.990	39.422	-0.039	-0.039	0.000	0.000	0.000	0.000
121	A	162	ALA	0	0.013	-0.008	38.632	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	163	LEU	0	0.008	0.006	34.180	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	164	LEU	0	-0.048	-0.006	37.956	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	165	LYS	1	0.843	0.953	40.954	0.044	0.044	0.000	0.000	0.000	0.000
125	A	166	LYS	1	0.927	0.953	41.190	0.044	0.044	0.000	0.000	0.000	0.000
126	A	167	HIS	1	0.900	0.932	35.973	0.075	0.075	0.000	0.000	0.000	0.000
127	A	168	HIS	0	-0.012	0.023	40.946	0.001	0.001	0.000	0.000	0.000	0.000
128	A	169	HIS	1	0.820	0.900	38.480	0.071	0.071	0.000	0.000	0.000	0.000
129	A	170	GLN	0	0.054	0.013	40.702	0.002	0.002	0.000	0.000	0.000	0.000
130	A	171	ASN	0	-0.043	-0.007	41.893	0.002	0.002	0.000	0.000	0.000	0.000
131	A	172	GLU	-1	-1.000	-1.016	44.853	-0.044	-0.044	0.000	0.000	0.000	0.000
132	A	173	LYS	1	0.923	0.978	43.778	0.050	0.050	0.000	0.000	0.000	0.000
133	A	232	LYS	1	0.995	0.991	43.468	0.063	0.063	0.000	0.000	0.000	0.000
134	A	233	VAL	0	-0.057	-0.040	47.070	0.002	0.002	0.000	0.000	0.000	0.000
135	A	234	ASP	-1	-0.831	-0.906	42.341	-0.068	-0.068	0.000	0.000	0.000	0.000
136	A	235	LEU	0	-0.038	0.003	40.357	0.000	0.000	0.000	0.000	0.000	0.000
137	A	236	HIS	0	-0.050	-0.040	41.036	0.002	0.002	0.000	0.000	0.000	0.000
138	A	237	PHE	0	0.052	-0.006	33.874	0.001	0.001	0.000	0.000	0.000	0.000
139	A	238	MET	0	0.073	0.040	37.787	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	239	LYS	1	0.913	0.958	38.213	0.064	0.064	0.000	0.000	0.000	0.000
141	A	240	LYS	1	0.894	0.951	35.547	0.088	0.088	0.000	0.000	0.000	0.000
142	A	241	ILE	0	0.020	0.033	32.662	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	242	PRO	0	0.045	0.037	29.551	0.006	0.006	0.000	0.000	0.000	0.000
144	A	243	THR	0	-0.016	-0.027	32.449	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	244	GLY	0	0.014	0.011	31.172	0.004	0.004	0.000	0.000	0.000	0.000
146	A	245	ALA	0	-0.038	-0.007	29.133	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	246	GLU	-1	-0.748	-0.825	27.039	-0.146	-0.146	0.000	0.000	0.000	0.000
148	A	247	ALA	0	0.012	-0.004	28.790	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	248	SER	0	-0.002	0.006	25.653	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	249	ASN	0	0.028	-0.005	27.747	0.002	0.002	0.000	0.000	0.000	0.000
151	A	250	VAL	0	0.001	0.008	26.447	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	251	LEU	0	-0.006	-0.002	29.070	0.009	0.009	0.000	0.000	0.000	0.000
153	A	252	VAL	0	0.013	0.009	29.206	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	253	GLY	0	0.045	0.008	32.084	0.004	0.004	0.000	0.000	0.000	0.000
155	A	254	GLU	-1	-0.836	-0.917	34.371	-0.049	-0.049	0.000	0.000	0.000	0.000
156	A	255	VAL	0	0.000	-0.017	36.981	0.000	0.000	0.000	0.000	0.000	0.000
157	A	256	ASP	-1	-0.881	-0.939	38.918	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	257	ILE	0	-0.053	-0.025	40.141	0.002	0.002	0.000	0.000	0.000	0.000
159	A	258	LEU	0	-0.056	-0.015	34.270	0.002	0.002	0.000	0.000	0.000	0.000
160	A	259	ASP	-1	-0.895	-0.952	36.252	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	260	ARG	1	0.917	0.964	30.842	0.020	0.020	0.000	0.000	0.000	0.000
162	A	261	PRO	0	-0.039	-0.030	28.251	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	262	ILE	0	0.015	0.011	29.572	0.002	0.002	0.000	0.000	0.000	0.000
164	A	263	VAL	0	0.028	-0.009	23.641	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	264	ALA	0	-0.028	-0.006	25.425	0.004	0.004	0.000	0.000	0.000	0.000
166	A	265	PHE	0	-0.007	0.014	20.577	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	266	VAL	0	0.012	-0.008	23.816	0.003	0.003	0.000	0.000	0.000	0.000
168	A	267	ARG	1	0.798	0.895	18.827	0.233	0.233	0.000	0.000	0.000	0.000
169	A	268	LEU	0	-0.026	-0.011	24.750	0.006	0.006	0.000	0.000	0.000	0.000
170	A	269	SER	0	0.031	-0.011	26.900	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	270	PRO	0	0.001	0.027	28.107	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	271	ALA	0	0.021	0.008	29.419	0.001	0.001	0.000	0.000	0.000	0.000
173	A	272	VAL	0	0.015	-0.006	30.876	0.009	0.009	0.000	0.000	0.000	0.000
174	A	273	LEU	0	-0.060	0.000	34.173	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	274	LEU	0	0.013	0.015	33.322	0.007	0.007	0.000	0.000	0.000	0.000
176	A	275	SER	0	-0.011	-0.019	37.299	0.000	0.000	0.000	0.000	0.000	0.000
177	A	276	GLY	0	-0.027	-0.018	40.695	0.001	0.001	0.000	0.000	0.000	0.000
178	A	277	LEU	0	0.015	0.022	33.517	0.002	0.002	0.000	0.000	0.000	0.000
179	A	278	THR	0	0.026	0.021	34.148	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	279	GLU	-1	-0.875	-0.917	36.488	-0.079	-0.079	0.000	0.000	0.000	0.000
181	A	280	VAL	0	-0.016	-0.019	36.471	0.004	0.004	0.000	0.000	0.000	0.000
182	A	281	PRO	0	-0.077	-0.037	36.944	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	282	ILE	0	-0.001	-0.001	32.144	0.001	0.001	0.000	0.000	0.000	0.000
184	A	283	PRO	0	-0.012	-0.009	32.199	0.002	0.002	0.000	0.000	0.000	0.000
185	A	284	THR	0	0.023	-0.003	30.042	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	285	ARG	1	0.754	0.858	24.896	0.157	0.157	0.000	0.000	0.000	0.000
187	A	286	PHE	0	0.010	-0.010	21.173	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	287	LEU	0	-0.019	-0.011	26.036	0.012	0.012	0.000	0.000	0.000	0.000
189	A	288	PHE	0	0.021	0.010	23.076	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	289	ILE	0	-0.006	-0.002	26.572	0.009	0.009	0.000	0.000	0.000	0.000
191	A	290	LEU	0	-0.001	0.005	26.606	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	291	LEU	0	0.000	0.005	29.333	0.004	0.004	0.000	0.000	0.000	0.000
193	A	292	GLY	0	0.069	0.011	31.996	0.000	0.000	0.000	0.000	0.000	0.000
194	A	293	PRO	0	-0.039	0.011	33.402	0.000	0.000	0.000	0.000	0.000	0.000
195	A	294	VAL	0	0.026	-0.009	35.997	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	295	GLY	0	-0.027	-0.012	37.670	0.003	0.003	0.000	0.000	0.000	0.000
197	A	296	LYS	1	0.906	0.955	31.100	0.044	0.044	0.000	0.000	0.000	0.000
198	A	297	GLY	0	0.042	0.022	32.759	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	298	GLN	0	-0.001	-0.013	33.968	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	299	GLN	0	0.008	-0.006	29.191	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	300	TYR	0	0.039	0.028	28.783	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	301	HIS	1	0.890	0.946	29.394	0.081	0.081	0.000	0.000	0.000	0.000
203	A	302	GLU	-1	-0.846	-0.925	27.396	-0.114	-0.114	0.000	0.000	0.000	0.000
204	A	303	ILE	0	-0.028	0.003	23.893	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	304	GLY	0	0.014	0.001	25.040	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	305	ARG	1	0.762	0.858	26.431	0.112	0.112	0.000	0.000	0.000	0.000
207	A	306	SER	0	-0.004	-0.014	21.929	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	307	MET	0	-0.008	0.010	20.285	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	308	ALA	0	0.022	0.002	22.527	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	309	THR	0	-0.007	-0.021	22.344	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	310	ILE	0	-0.006	0.030	15.857	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	311	MET	0	-0.038	-0.007	18.950	-0.038	-0.038	0.000	0.000	0.000	0.000
213	A	312	THR	0	-0.143	-0.088	21.106	0.006	0.006	0.000	0.000	0.000	0.000
214	A	313	ASP	-1	-0.844	-0.918	15.647	-0.404	-0.404	0.000	0.000	0.000	0.000
215	A	314	GLU	-1	-0.936	-0.972	17.787	-0.270	-0.270	0.000	0.000	0.000	0.000
216	A	315	ILE	0	0.100	0.060	11.333	0.007	0.007	0.000	0.000	0.000	0.000
217	A	316	PHE	0	0.008	-0.016	13.925	-0.020	-0.020	0.000	0.000	0.000	0.000
218	A	317	HIS	1	0.806	0.898	15.145	0.294	0.294	0.000	0.000	0.000	0.000
219	A	318	ASP	-1	-0.888	-0.949	15.295	-0.325	-0.325	0.000	0.000	0.000	0.000
220	A	319	VAL	0	-0.035	-0.015	11.544	0.015	0.015	0.000	0.000	0.000	0.000
221	A	320	ALA	0	0.001	0.004	14.485	0.030	0.030	0.000	0.000	0.000	0.000
222	A	321	TYR	0	-0.092	-0.080	17.663	0.035	0.035	0.000	0.000	0.000	0.000
223	A	322	LYS	1	0.829	0.917	15.565	0.386	0.386	0.000	0.000	0.000	0.000
224	A	323	ALA	0	-0.055	0.000	14.904	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	324	LYS	1	0.958	0.967	14.974	0.304	0.304	0.000	0.000	0.000	0.000
226	A	325	GLU	-1	-0.953	-0.971	12.014	-0.236	-0.236	0.000	0.000	0.000	0.000
227	A	326	ARG	1	0.858	0.900	14.896	0.087	0.087	0.000	0.000	0.000	0.000
228	A	327	ASP	-1	-0.881	-0.947	10.404	-0.234	-0.234	0.000	0.000	0.000	0.000
229	A	328	ASP	-1	-0.799	-0.904	10.489	-0.740	-0.740	0.000	0.000	0.000	0.000
230	A	329	LEU	0	-0.020	-0.013	11.558	-0.096	-0.096	0.000	0.000	0.000	0.000
231	A	330	LEU	0	-0.034	-0.015	11.689	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	331	ALA	0	0.007	0.012	7.256	-0.085	-0.085	0.000	0.000	0.000	0.000
233	A	332	GLY	0	0.026	0.022	8.863	-0.093	-0.093	0.000	0.000	0.000	0.000
234	A	333	ILE	0	-0.026	-0.024	11.206	0.031	0.031	0.000	0.000	0.000	0.000
235	A	334	ASP	-1	-0.841	-0.911	8.543	-0.583	-0.583	0.000	0.000	0.000	0.000
236	A	335	GLU	-1	-0.963	-0.976	7.897	-0.773	-0.773	0.000	0.000	0.000	0.000
237	A	336	PHE	0	0.054	0.022	9.137	0.135	0.135	0.000	0.000	0.000	0.000
238	A	337	LEU	0	-0.074	-0.058	12.271	0.081	0.081	0.000	0.000	0.000	0.000
239	A	338	ASP	-1	-0.974	-0.972	8.016	-0.549	-0.549	0.000	0.000	0.000	0.000
240	A	339	GLN	0	-0.044	-0.014	10.813	0.099	0.099	0.000	0.000	0.000	0.000
241	A	340	VAL	0	-0.065	-0.003	12.933	0.060	0.060	0.000	0.000	0.000	0.000
242	A	341	THR	0	-0.024	-0.017	16.448	0.022	0.022	0.000	0.000	0.000	0.000
243	A	342	VAL	0	-0.014	-0.009	18.966	0.007	0.007	0.000	0.000	0.000	0.000
244	A	343	LEU	0	0.000	-0.015	21.386	0.010	0.010	0.000	0.000	0.000	0.000
245	A	344	PRO	0	-0.047	-0.011	24.332	0.007	0.007	0.000	0.000	0.000	0.000

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