FMO DATABASE

FMODB ID: 4J56N

Calculation Name: 5HXG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HXG

Chain ID: A

ChEMBL ID:

UniProt ID: A0A6C8

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2517352.664275
FMO2-HF: Nuclear repulsion	2433674.614484
FMO2-HF: Total energy	-83678.049791
FMO2-MP2: Total energy	-83921.134031

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:2:ARG)

Summations of interaction energy for fragment #1(A:2:ARG)

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.
-30.805	-56.756	48.702	-17.541	-5.209	0.027

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.905 / q_NPA : 0.975

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	4	PHE	0	0.045	0.032	3.662	-2.534	-1.387	-0.043	-0.119	-0.985	-0.002
4	A	5	PHE	0	0.020	0.000	6.937	1.130	1.130	0.000	0.000	0.000	0.000
5	A	6	MET	0	-0.002	0.025	10.422	0.359	0.359	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.011	0.000	12.990	0.025	0.025	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.873	-0.943	16.550	-14.024	-14.024	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.017	-0.007	18.908	0.232	0.232	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.010	-0.005	22.510	0.193	0.193	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.830	0.904	25.411	10.350	10.350	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.049	0.009	28.664	0.095	0.095	0.000	0.000	0.000	0.000
12	A	13	MET	0	-0.049	-0.006	32.303	0.025	0.025	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.841	-0.908	34.653	-7.475	-7.475	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.005	0.005	31.609	0.042	0.042	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.928	-0.950	30.850	-8.706	-8.706	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.069	-0.044	24.533	-0.153	-0.153	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.012	-0.003	28.004	0.195	0.195	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.032	0.007	25.145	0.021	0.021	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.049	-0.009	19.461	0.025	0.025	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.727	-0.836	17.654	-13.572	-13.572	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.013	-0.009	13.175	-0.365	-0.365	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.026	-0.006	12.065	-0.094	-0.094	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.028	-0.016	6.967	-1.216	-1.216	0.000	0.000	0.000	0.000
24	A	25	HIS	0	0.014	0.020	7.236	0.837	0.837	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.003	-0.057	1.549	-16.048	-43.146	48.745	-17.422	-4.224	0.029
26	A	39	VAL	0	0.058	0.013	8.066	0.113	0.113	0.000	0.000	0.000	0.000
27	A	40	ILE	0	0.051	0.047	8.309	-0.537	-0.537	0.000	0.000	0.000	0.000
28	A	41	SER	0	0.007	0.000	10.546	-0.244	-0.244	0.000	0.000	0.000	0.000
29	A	42	SER	0	-0.069	-0.044	11.633	0.779	0.779	0.000	0.000	0.000	0.000
30	A	43	TRP	0	-0.004	0.003	5.656	-1.034	-1.034	0.000	0.000	0.000	0.000
31	A	44	ASP	-1	-0.768	-0.876	12.023	-22.073	-22.073	0.000	0.000	0.000	0.000
32	A	45	ASN	0	0.041	-0.018	12.924	-1.435	-1.435	0.000	0.000	0.000	0.000
33	A	46	SER	0	0.017	0.028	12.611	-0.738	-0.738	0.000	0.000	0.000	0.000
34	A	47	GLN	0	-0.030	-0.022	7.942	0.249	0.249	0.000	0.000	0.000	0.000
35	A	48	LYS	1	0.821	0.904	9.744	18.038	18.038	0.000	0.000	0.000	0.000
36	A	49	ARG	1	0.786	0.865	12.281	18.142	18.142	0.000	0.000	0.000	0.000
37	A	50	ARG	1	0.870	0.914	7.325	30.515	30.515	0.000	0.000	0.000	0.000
38	A	51	PHE	0	0.029	0.028	8.057	-0.161	-0.161	0.000	0.000	0.000	0.000
39	A	52	LEU	0	0.047	0.012	9.805	0.786	0.786	0.000	0.000	0.000	0.000
40	A	53	LEU	0	-0.033	-0.016	12.858	1.005	1.005	0.000	0.000	0.000	0.000
41	A	54	ASP	-1	-0.851	-0.895	8.031	-30.554	-30.554	0.000	0.000	0.000	0.000
42	A	55	LEU	0	0.024	0.033	11.422	1.116	1.116	0.000	0.000	0.000	0.000
43	A	56	LEU	0	0.006	-0.009	12.611	1.280	1.280	0.000	0.000	0.000	0.000
44	A	57	ARG	1	0.937	0.962	14.250	20.302	20.302	0.000	0.000	0.000	0.000
45	A	58	THR	0	0.012	0.007	12.035	0.642	0.642	0.000	0.000	0.000	0.000
46	A	59	ILE	0	0.001	-0.008	14.560	0.947	0.947	0.000	0.000	0.000	0.000
47	A	60	ALA	0	-0.003	-0.015	17.542	0.925	0.925	0.000	0.000	0.000	0.000
48	A	61	ALA	0	-0.047	-0.007	17.310	0.861	0.861	0.000	0.000	0.000	0.000
49	A	62	LYS	1	0.812	0.886	17.738	15.508	15.508	0.000	0.000	0.000	0.000
50	A	63	HIS	0	-0.038	-0.028	20.835	1.005	1.005	0.000	0.000	0.000	0.000
51	A	64	GLY	0	0.031	0.017	23.285	0.484	0.484	0.000	0.000	0.000	0.000
52	A	65	TRP	0	0.004	0.005	23.323	0.545	0.545	0.000	0.000	0.000	0.000
53	A	66	PHE	0	0.056	0.010	20.114	0.293	0.293	0.000	0.000	0.000	0.000
54	A	67	LEU	0	0.009	0.011	25.696	0.420	0.420	0.000	0.000	0.000	0.000
55	A	68	ARG	1	0.902	0.954	28.720	9.775	9.775	0.000	0.000	0.000	0.000
56	A	69	HIS	1	0.825	0.909	27.349	10.552	10.552	0.000	0.000	0.000	0.000
57	A	70	GLY	0	0.037	0.043	30.546	0.117	0.117	0.000	0.000	0.000	0.000
58	A	71	LEU	0	-0.057	-0.009	25.682	0.033	0.033	0.000	0.000	0.000	0.000
59	A	72	PHE	0	0.041	0.020	24.173	-0.131	-0.131	0.000	0.000	0.000	0.000
60	A	73	CYS	0	-0.051	-0.033	19.330	-0.456	-0.456	0.000	0.000	0.000	0.000
61	A	74	ILE	0	0.007	0.020	19.705	-0.139	-0.139	0.000	0.000	0.000	0.000
62	A	75	VAL	0	0.007	-0.005	15.917	-0.828	-0.828	0.000	0.000	0.000	0.000
63	A	76	ASN	0	-0.017	0.007	16.026	1.097	1.097	0.000	0.000	0.000	0.000
64	A	77	ILE	0	-0.018	-0.011	16.242	-1.075	-1.075	0.000	0.000	0.000	0.000
65	A	78	ASP	-1	-0.739	-0.873	15.724	-17.424	-17.424	0.000	0.000	0.000	0.000
66	A	79	ARG	1	0.854	0.884	18.798	11.772	11.772	0.000	0.000	0.000	0.000
67	A	80	GLY	0	-0.013	0.003	18.315	0.324	0.324	0.000	0.000	0.000	0.000
68	A	81	MET	0	0.006	0.003	13.108	0.188	0.188	0.000	0.000	0.000	0.000
69	A	82	ALA	0	0.042	0.028	18.154	0.290	0.290	0.000	0.000	0.000	0.000
70	A	83	GLN	0	-0.007	-0.005	21.152	0.345	0.345	0.000	0.000	0.000	0.000
71	A	84	LEU	0	-0.022	-0.008	15.876	0.272	0.272	0.000	0.000	0.000	0.000
72	A	85	VAL	0	0.012	0.018	20.234	0.297	0.297	0.000	0.000	0.000	0.000
73	A	86	LEU	0	-0.014	-0.002	22.185	0.541	0.541	0.000	0.000	0.000	0.000
74	A	87	GLN	0	-0.045	-0.017	23.209	0.670	0.670	0.000	0.000	0.000	0.000
75	A	88	ASP	-1	-0.811	-0.877	18.971	-16.028	-16.028	0.000	0.000	0.000	0.000
76	A	89	LYS	1	0.926	0.938	21.495	13.575	13.575	0.000	0.000	0.000	0.000
77	A	90	ASP	-1	-0.839	-0.890	18.600	-15.164	-15.164	0.000	0.000	0.000	0.000
78	A	91	ILE	0	-0.014	-0.016	15.791	-0.090	-0.090	0.000	0.000	0.000	0.000
79	A	92	ARG	1	0.851	0.917	19.704	11.938	11.938	0.000	0.000	0.000	0.000
80	A	93	ALA	0	-0.024	0.005	23.036	0.394	0.394	0.000	0.000	0.000	0.000
81	A	94	LEU	0	-0.030	-0.015	17.948	0.178	0.178	0.000	0.000	0.000	0.000
82	A	95	LEU	0	0.017	0.004	20.800	0.214	0.214	0.000	0.000	0.000	0.000
83	A	96	HIS	0	-0.025	-0.028	22.917	0.525	0.525	0.000	0.000	0.000	0.000
84	A	97	ALA	0	-0.018	0.009	24.546	0.467	0.467	0.000	0.000	0.000	0.000
85	A	98	MET	0	-0.077	-0.023	19.396	0.170	0.170	0.000	0.000	0.000	0.000
86	A	99	LEU	0	0.019	0.005	24.710	-0.214	-0.214	0.000	0.000	0.000	0.000
87	A	100	PHE	0	0.028	0.021	22.012	0.177	0.177	0.000	0.000	0.000	0.000
88	A	101	VAL	0	-0.021	-0.009	20.406	-0.229	-0.229	0.000	0.000	0.000	0.000
89	A	102	GLU	-1	-0.851	-0.920	22.785	-10.440	-10.440	0.000	0.000	0.000	0.000
90	A	103	LEU	0	-0.014	-0.005	20.773	-0.657	-0.657	0.000	0.000	0.000	0.000
91	A	104	GLN	0	-0.051	-0.049	20.354	1.116	1.116	0.000	0.000	0.000	0.000
92	A	105	VAL	0	-0.021	-0.007	20.700	-0.710	-0.710	0.000	0.000	0.000	0.000
93	A	106	ALA	0	0.047	0.023	21.596	0.290	0.290	0.000	0.000	0.000	0.000
94	A	107	GLU	-1	-0.733	-0.901	23.453	-9.621	-9.621	0.000	0.000	0.000	0.000
95	A	108	HIS	0	0.007	0.001	20.184	0.492	0.492	0.000	0.000	0.000	0.000
96	A	109	PHE	0	-0.062	-0.023	21.876	-0.271	-0.271	0.000	0.000	0.000	0.000
97	A	110	SER	0	-0.035	-0.018	24.365	0.004	0.004	0.000	0.000	0.000	0.000
98	A	111	CYS	0	-0.090	-0.049	27.153	0.046	0.046	0.000	0.000	0.000	0.000
99	A	112	GLN	0	0.025	-0.014	27.868	-0.509	-0.509	0.000	0.000	0.000	0.000
100	A	113	ASP	-1	-0.879	-0.890	30.440	-8.977	-8.977	0.000	0.000	0.000	0.000
101	A	114	ASN	0	-0.077	-0.032	33.235	0.239	0.239	0.000	0.000	0.000	0.000
102	A	115	VAL	0	0.018	-0.007	35.632	0.095	0.095	0.000	0.000	0.000	0.000
103	A	116	LEU	0	-0.029	-0.018	37.342	0.041	0.041	0.000	0.000	0.000	0.000
104	A	117	VAL	0	0.039	0.020	33.237	-0.208	-0.208	0.000	0.000	0.000	0.000
105	A	118	ASP	-1	-0.709	-0.840	29.388	-10.607	-10.607	0.000	0.000	0.000	0.000
106	A	119	PRO	0	0.034	-0.003	31.844	-0.077	-0.077	0.000	0.000	0.000	0.000
107	A	120	LEU	0	-0.030	0.000	24.387	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	121	ILE	0	0.038	0.024	26.921	-0.199	-0.199	0.000	0.000	0.000	0.000
109	A	122	HIS	0	0.028	0.013	29.405	0.156	0.156	0.000	0.000	0.000	0.000
110	A	123	ALA	0	-0.024	-0.018	29.464	0.109	0.109	0.000	0.000	0.000	0.000
111	A	124	LEU	0	-0.007	-0.023	24.380	-0.076	-0.076	0.000	0.000	0.000	0.000
112	A	125	HIS	0	0.024	0.020	28.379	-0.233	-0.233	0.000	0.000	0.000	0.000
113	A	126	LYS	1	0.862	0.949	31.173	9.005	9.005	0.000	0.000	0.000	0.000
114	A	127	GLN	0	-0.066	-0.013	27.432	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	128	PRO	0	0.030	0.016	28.596	0.094	0.094	0.000	0.000	0.000	0.000
116	A	129	ASN	0	-0.069	-0.035	24.948	0.167	0.167	0.000	0.000	0.000	0.000
117	A	130	PRO	0	0.061	0.040	27.412	0.023	0.023	0.000	0.000	0.000	0.000
118	A	131	LEU	0	0.006	0.004	25.954	-0.536	-0.536	0.000	0.000	0.000	0.000
119	A	132	TRP	0	-0.029	-0.033	24.463	0.452	0.452	0.000	0.000	0.000	0.000
120	A	133	LEU	0	-0.037	-0.014	25.415	-0.301	-0.301	0.000	0.000	0.000	0.000
121	A	134	GLY	0	0.018	-0.019	23.215	0.213	0.213	0.000	0.000	0.000	0.000
122	A	135	ASP	-1	-0.821	-0.903	24.042	-11.659	-11.659	0.000	0.000	0.000	0.000
123	A	136	LEU	0	0.014	0.009	25.946	0.243	0.243	0.000	0.000	0.000	0.000
124	A	137	GLY	0	-0.016	-0.018	29.613	0.097	0.097	0.000	0.000	0.000	0.000
125	A	138	VAL	0	-0.046	-0.020	26.021	0.156	0.156	0.000	0.000	0.000	0.000
126	A	139	GLY	0	-0.032	-0.006	29.217	0.109	0.109	0.000	0.000	0.000	0.000
127	A	140	ASN	0	-0.056	-0.030	26.150	0.172	0.172	0.000	0.000	0.000	0.000
128	A	141	ALA	0	-0.007	0.003	29.566	-0.107	-0.107	0.000	0.000	0.000	0.000
129	A	142	THR	0	0.022	0.016	31.583	0.187	0.187	0.000	0.000	0.000	0.000
130	A	143	ALA	0	0.054	0.018	33.516	-0.200	-0.200	0.000	0.000	0.000	0.000
131	A	144	ALA	0	0.021	0.021	35.575	0.063	0.063	0.000	0.000	0.000	0.000
132	A	145	PRO	0	0.036	-0.004	31.406	0.128	0.128	0.000	0.000	0.000	0.000
133	A	146	LEU	0	0.023	0.014	33.504	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	147	VAL	0	-0.025	-0.018	34.706	0.121	0.121	0.000	0.000	0.000	0.000
135	A	148	CYS	0	-0.099	-0.047	36.769	0.234	0.234	0.000	0.000	0.000	0.000
136	A	149	GLY	0	0.014	0.016	36.627	0.033	0.033	0.000	0.000	0.000	0.000
137	A	150	CYS	0	-0.083	-0.041	31.757	-0.073	-0.073	0.000	0.000	0.000	0.000
138	A	151	PHE	0	-0.008	-0.003	28.057	-0.220	-0.220	0.000	0.000	0.000	0.000
139	A	152	SER	0	0.017	0.005	30.058	0.332	0.332	0.000	0.000	0.000	0.000
140	A	153	GLY	0	0.018	0.002	29.263	0.185	0.185	0.000	0.000	0.000	0.000
141	A	154	VAL	0	-0.020	-0.015	28.398	-0.199	-0.199	0.000	0.000	0.000	0.000
142	A	155	LYS	1	0.830	0.922	21.302	12.615	12.615	0.000	0.000	0.000	0.000
143	A	156	LEU	0	-0.039	-0.013	27.626	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	157	ASP	-1	-0.767	-0.895	26.466	-10.638	-10.638	0.000	0.000	0.000	0.000
145	A	158	ARG	1	0.956	0.985	20.339	12.284	12.284	0.000	0.000	0.000	0.000
146	A	159	SER	0	0.025	0.011	27.210	0.275	0.275	0.000	0.000	0.000	0.000
147	A	160	PHE	0	-0.003	0.001	29.296	0.432	0.432	0.000	0.000	0.000	0.000
148	A	161	PHE	0	0.016	0.001	30.093	0.329	0.329	0.000	0.000	0.000	0.000
149	A	162	VAL	0	0.014	0.002	29.829	0.293	0.293	0.000	0.000	0.000	0.000
150	A	163	SER	0	-0.070	-0.020	32.579	0.325	0.325	0.000	0.000	0.000	0.000
151	A	164	GLN	0	-0.042	-0.052	35.144	0.486	0.486	0.000	0.000	0.000	0.000
152	A	165	ILE	0	-0.026	0.012	34.431	0.234	0.234	0.000	0.000	0.000	0.000
153	A	166	GLU	-1	-0.793	-0.885	36.976	-7.429	-7.429	0.000	0.000	0.000	0.000
154	A	167	LYS	1	0.854	0.950	39.332	7.591	7.591	0.000	0.000	0.000	0.000
155	A	168	MET	0	0.049	0.014	42.106	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	169	THR	0	-0.018	-0.017	42.913	0.054	0.054	0.000	0.000	0.000	0.000
157	A	170	PHE	0	0.048	0.036	35.106	-0.070	-0.070	0.000	0.000	0.000	0.000
158	A	171	PRO	0	0.065	0.009	40.291	-0.105	-0.105	0.000	0.000	0.000	0.000
159	A	172	LEU	0	-0.014	-0.003	42.258	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	173	LEU	0	-0.004	0.008	36.660	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	174	VAL	0	0.050	0.026	36.761	-0.120	-0.120	0.000	0.000	0.000	0.000
162	A	175	LYS	1	0.880	0.944	38.867	6.471	6.471	0.000	0.000	0.000	0.000
163	A	176	HIS	0	-0.015	-0.019	41.614	0.156	0.156	0.000	0.000	0.000	0.000
164	A	177	ILE	0	0.020	0.012	34.578	-0.030	-0.030	0.000	0.000	0.000	0.000
165	A	178	ARG	1	0.834	0.911	37.181	7.527	7.527	0.000	0.000	0.000	0.000
166	A	179	HIS	0	-0.092	-0.030	38.669	0.167	0.167	0.000	0.000	0.000	0.000
167	A	180	TYR	0	-0.045	-0.022	37.791	0.104	0.104	0.000	0.000	0.000	0.000
168	A	181	CYS	0	-0.037	-0.008	33.079	-0.216	-0.216	0.000	0.000	0.000	0.000
169	A	182	ASP	-1	-0.777	-0.847	35.707	-7.815	-7.815	0.000	0.000	0.000	0.000
170	A	183	LYS	1	0.862	0.924	32.211	8.394	8.394	0.000	0.000	0.000	0.000
171	A	184	ILE	0	0.050	0.016	31.548	-0.195	-0.195	0.000	0.000	0.000	0.000
172	A	185	VAL	0	-0.006	-0.004	26.081	0.145	0.145	0.000	0.000	0.000	0.000
173	A	186	VAL	0	0.001	-0.002	28.926	-0.034	-0.034	0.000	0.000	0.000	0.000
174	A	187	GLY	0	0.070	0.023	24.752	-0.090	-0.090	0.000	0.000	0.000	0.000
175	A	188	GLY	0	-0.056	-0.030	23.360	0.236	0.236	0.000	0.000	0.000	0.000
176	A	189	GLN	0	-0.033	-0.024	24.336	0.483	0.483	0.000	0.000	0.000	0.000
177	A	190	GLU	-1	-0.904	-0.951	24.096	-10.866	-10.866	0.000	0.000	0.000	0.000
178	A	191	ASN	0	-0.019	-0.025	26.399	0.278	0.278	0.000	0.000	0.000	0.000
179	A	192	ALA	0	0.063	0.016	29.741	-0.042	-0.042	0.000	0.000	0.000	0.000
180	A	193	ARG	1	0.874	0.957	32.712	8.105	8.105	0.000	0.000	0.000	0.000
181	A	194	TYR	0	-0.014	-0.043	32.371	0.146	0.146	0.000	0.000	0.000	0.000
182	A	195	LEU	0	0.027	0.033	31.219	0.122	0.122	0.000	0.000	0.000	0.000
183	A	196	PRO	0	0.033	0.013	35.239	0.074	0.074	0.000	0.000	0.000	0.000
184	A	197	ALA	0	0.033	0.023	38.209	0.126	0.126	0.000	0.000	0.000	0.000
185	A	198	LEU	0	-0.028	-0.020	32.458	0.044	0.044	0.000	0.000	0.000	0.000
186	A	199	LYS	1	0.896	0.915	36.742	7.318	7.318	0.000	0.000	0.000	0.000
187	A	200	THR	0	-0.087	-0.044	38.513	0.145	0.145	0.000	0.000	0.000	0.000
188	A	201	ALA	0	-0.049	-0.024	38.633	0.112	0.112	0.000	0.000	0.000	0.000
189	A	202	GLY	0	-0.017	-0.001	39.357	0.043	0.043	0.000	0.000	0.000	0.000
190	A	203	ILE	0	-0.052	-0.030	32.776	-0.114	-0.114	0.000	0.000	0.000	0.000
191	A	204	TRP	0	0.003	0.011	29.567	0.060	0.060	0.000	0.000	0.000	0.000
192	A	205	ALA	0	0.024	0.000	29.343	0.019	0.019	0.000	0.000	0.000	0.000
193	A	206	THR	0	-0.012	-0.009	28.447	0.009	0.009	0.000	0.000	0.000	0.000
194	A	207	GLN	0	-0.003	-0.022	20.034	0.265	0.265	0.000	0.000	0.000	0.000
195	A	208	GLY	0	-0.003	-0.009	22.330	0.221	0.221	0.000	0.000	0.000	0.000
196	A	209	THR	0	0.060	0.032	19.773	0.007	0.007	0.000	0.000	0.000	0.000
197	A	210	LEU	0	-0.034	0.001	22.126	0.110	0.110	0.000	0.000	0.000	0.000
198	A	211	PHE	0	-0.073	-0.040	23.962	0.272	0.272	0.000	0.000	0.000	0.000
199	A	212	PRO	0	0.011	0.001	20.189	-0.377	-0.377	0.000	0.000	0.000	0.000
200	A	213	SER	0	-0.002	-0.003	16.008	0.338	0.338	0.000	0.000	0.000	0.000
201	A	214	VAL	0	-0.002	0.014	16.522	0.020	0.020	0.000	0.000	0.000	0.000
202	A	215	ALA	0	0.075	0.024	12.919	-0.542	-0.542	0.000	0.000	0.000	0.000
203	A	216	LEU	0	-0.019	-0.008	13.462	0.992	0.992	0.000	0.000	0.000	0.000
204	A	217	GLU	-1	-0.873	-0.963	11.955	-20.947	-20.947	0.000	0.000	0.000	0.000
205	A	218	GLU	-1	-0.956	-0.971	15.356	-14.825	-14.825	0.000	0.000	0.000	0.000
206	A	219	ILE	0	0.005	0.016	18.165	0.710	0.710	0.000	0.000	0.000	0.000
207	A	220	GLU	-1	-0.853	-0.925	19.775	-13.107	-13.107	0.000	0.000	0.000	0.000
208	A	221	THR	0	-0.067	-0.036	20.441	0.634	0.634	0.000	0.000	0.000	0.000
209	A	222	LEU	0	-0.029	-0.004	20.956	0.425	0.425	0.000	0.000	0.000	0.000
210	A	223	LEU	0	0.024	0.011	23.812	0.327	0.327	0.000	0.000	0.000	0.000
211	A	224	LEU	0	0.046	0.039	27.177	-0.015	-0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)