FMO DATABASE

FMODB ID: KGJ83

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2515665.345638
FMO2-HF: Nuclear repulsion	2431987.763127
FMO2-HF: Total energy	-83677.58251
FMO2-MP2: Total energy	-83920.588826

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.
-16.546	-17.509	10.212	-3.54	-5.708	-0.005

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 : 0.941 / q_NPA : 0.955

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	0.057	0.038	3.649	-1.350	0.475	-0.053	-0.526	-1.246	0.003
4	A	5	PHE	0	0.020	0.000	6.937	0.523	0.523	0.000	0.000	0.000	0.000
5	A	6	MET	0	-0.007	0.017	10.319	0.549	0.549	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.016	0.006	12.600	0.041	0.041	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.894	-0.960	15.462	-15.121	-15.121	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.026	-0.013	18.298	0.288	0.288	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.014	-0.003	21.973	0.199	0.199	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.828	0.888	24.714	10.741	10.741	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.050	0.014	28.057	0.098	0.098	0.000	0.000	0.000	0.000
12	A	13	MET	0	-0.040	-0.012	31.642	0.047	0.047	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.871	-0.933	33.971	-7.622	-7.622	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.012	0.006	31.135	0.045	0.045	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.919	-0.948	30.460	-8.927	-8.927	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.072	-0.047	24.134	-0.169	-0.169	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.018	-0.009	27.451	0.218	0.218	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.030	0.007	24.836	0.041	0.041	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.052	-0.010	19.312	0.007	0.007	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.781	-0.866	17.085	-14.565	-14.565	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.020	-0.010	13.192	-0.458	-0.458	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.030	-0.005	11.162	-0.233	-0.233	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.023	-0.020	6.698	-1.278	-1.278	0.000	0.000	0.000	0.000
24	A	25	HIS	0	0.018	0.024	6.391	0.758	0.758	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.011	0.006	2.086	-3.511	-6.299	10.265	-3.014	-4.462	-0.008
26	A	39	VAL	0	0.057	0.013	7.683	0.129	0.129	0.000	0.000	0.000	0.000
27	A	40	ILE	0	0.045	0.031	8.125	-0.378	-0.378	0.000	0.000	0.000	0.000
28	A	41	SER	0	-0.007	-0.004	10.261	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	42	SER	0	-0.075	-0.037	11.433	1.004	1.004	0.000	0.000	0.000	0.000
30	A	43	TRP	0	-0.009	0.003	5.493	-1.004	-1.004	0.000	0.000	0.000	0.000
31	A	44	ASP	-1	-0.779	-0.894	11.462	-21.981	-21.981	0.000	0.000	0.000	0.000
32	A	45	ASN	0	0.051	-0.009	12.425	-1.433	-1.433	0.000	0.000	0.000	0.000
33	A	46	SER	0	-0.025	0.001	12.184	-0.517	-0.517	0.000	0.000	0.000	0.000
34	A	47	GLN	0	-0.012	-0.014	6.706	1.056	1.056	0.000	0.000	0.000	0.000
35	A	48	LYS	1	0.853	0.944	9.414	18.337	18.337	0.000	0.000	0.000	0.000
36	A	49	ARG	1	0.880	0.951	11.703	18.697	18.697	0.000	0.000	0.000	0.000
37	A	50	ARG	1	0.916	0.946	7.124	30.872	30.872	0.000	0.000	0.000	0.000
38	A	51	PHE	0	0.018	0.028	7.454	-0.106	-0.106	0.000	0.000	0.000	0.000
39	A	52	LEU	0	0.052	0.015	9.413	0.698	0.698	0.000	0.000	0.000	0.000
40	A	53	LEU	0	-0.033	-0.014	12.777	0.961	0.961	0.000	0.000	0.000	0.000
41	A	54	ASP	-1	-0.862	-0.919	8.124	-29.999	-29.999	0.000	0.000	0.000	0.000
42	A	55	LEU	0	0.032	0.042	11.461	1.090	1.090	0.000	0.000	0.000	0.000
43	A	56	LEU	0	0.001	-0.009	12.740	1.298	1.298	0.000	0.000	0.000	0.000
44	A	57	ARG	1	0.940	0.964	14.084	20.282	20.282	0.000	0.000	0.000	0.000
45	A	58	THR	0	0.010	-0.002	12.153	0.676	0.676	0.000	0.000	0.000	0.000
46	A	59	ILE	0	-0.002	-0.010	14.663	0.947	0.947	0.000	0.000	0.000	0.000
47	A	60	ALA	0	0.001	-0.013	17.663	0.938	0.938	0.000	0.000	0.000	0.000
48	A	61	ALA	0	-0.052	-0.010	17.418	0.868	0.868	0.000	0.000	0.000	0.000
49	A	62	LYS	1	0.813	0.896	17.691	15.852	15.852	0.000	0.000	0.000	0.000
50	A	63	HIS	0	-0.031	-0.027	20.939	0.964	0.964	0.000	0.000	0.000	0.000
51	A	64	GLY	0	0.031	0.019	23.397	0.477	0.477	0.000	0.000	0.000	0.000
52	A	65	TRP	0	-0.004	0.001	22.984	0.555	0.555	0.000	0.000	0.000	0.000
53	A	66	PHE	0	0.050	0.006	20.266	0.295	0.295	0.000	0.000	0.000	0.000
54	A	67	LEU	0	0.002	0.008	25.824	0.430	0.430	0.000	0.000	0.000	0.000
55	A	68	ARG	1	0.910	0.958	28.845	9.903	9.903	0.000	0.000	0.000	0.000
56	A	69	HIS	1	0.822	0.906	27.596	10.645	10.645	0.000	0.000	0.000	0.000
57	A	70	GLY	0	0.036	0.043	30.546	0.110	0.110	0.000	0.000	0.000	0.000
58	A	71	LEU	0	-0.047	-0.006	25.528	0.034	0.034	0.000	0.000	0.000	0.000
59	A	72	PHE	0	0.045	0.026	23.915	-0.119	-0.119	0.000	0.000	0.000	0.000
60	A	73	CYS	0	-0.077	-0.045	19.417	-0.508	-0.508	0.000	0.000	0.000	0.000
61	A	74	ILE	0	0.023	0.026	19.759	-0.108	-0.108	0.000	0.000	0.000	0.000
62	A	75	VAL	0	0.020	0.004	15.959	-0.918	-0.918	0.000	0.000	0.000	0.000
63	A	76	ASN	0	-0.031	-0.012	15.868	1.367	1.367	0.000	0.000	0.000	0.000
64	A	77	ILE	0	-0.025	-0.016	16.200	-1.128	-1.128	0.000	0.000	0.000	0.000
65	A	78	ASP	-1	-0.739	-0.892	15.375	-18.147	-18.147	0.000	0.000	0.000	0.000
66	A	79	ARG	1	0.890	0.912	18.539	12.207	12.207	0.000	0.000	0.000	0.000
67	A	80	GLY	0	-0.031	-0.005	17.834	0.328	0.328	0.000	0.000	0.000	0.000
68	A	81	MET	0	0.022	-0.001	12.734	0.274	0.274	0.000	0.000	0.000	0.000
69	A	82	ALA	0	0.038	0.029	17.644	0.338	0.338	0.000	0.000	0.000	0.000
70	A	83	GLN	0	-0.010	-0.007	20.739	0.430	0.430	0.000	0.000	0.000	0.000
71	A	84	LEU	0	-0.029	-0.013	15.542	0.313	0.313	0.000	0.000	0.000	0.000
72	A	85	VAL	0	0.012	0.019	19.739	0.334	0.334	0.000	0.000	0.000	0.000
73	A	86	LEU	0	-0.017	-0.010	21.711	0.561	0.561	0.000	0.000	0.000	0.000
74	A	87	GLN	0	-0.052	-0.021	22.992	0.754	0.754	0.000	0.000	0.000	0.000
75	A	88	ASP	-1	-0.836	-0.909	18.590	-16.116	-16.116	0.000	0.000	0.000	0.000
76	A	89	LYS	1	0.941	0.958	21.418	13.378	13.378	0.000	0.000	0.000	0.000
77	A	90	ASP	-1	-0.901	-0.947	18.797	-14.876	-14.876	0.000	0.000	0.000	0.000
78	A	91	ILE	0	-0.026	-0.025	15.503	-0.106	-0.106	0.000	0.000	0.000	0.000
79	A	92	ARG	1	0.874	0.942	19.439	11.985	11.985	0.000	0.000	0.000	0.000
80	A	93	ALA	0	-0.019	0.008	22.989	0.383	0.383	0.000	0.000	0.000	0.000
81	A	94	LEU	0	-0.022	-0.013	17.819	0.215	0.215	0.000	0.000	0.000	0.000
82	A	95	LEU	0	0.029	0.006	20.378	0.192	0.192	0.000	0.000	0.000	0.000
83	A	96	HIS	0	-0.035	-0.028	22.742	0.643	0.643	0.000	0.000	0.000	0.000
84	A	97	ALA	0	-0.023	0.008	24.619	0.473	0.473	0.000	0.000	0.000	0.000
85	A	98	MET	0	-0.081	-0.026	19.556	0.166	0.166	0.000	0.000	0.000	0.000
86	A	99	LEU	0	0.028	0.008	24.845	-0.241	-0.241	0.000	0.000	0.000	0.000
87	A	100	PHE	0	0.026	0.023	22.135	0.173	0.173	0.000	0.000	0.000	0.000
88	A	101	VAL	0	-0.023	-0.011	20.466	-0.267	-0.267	0.000	0.000	0.000	0.000
89	A	102	GLU	-1	-0.856	-0.912	22.737	-10.711	-10.711	0.000	0.000	0.000	0.000
90	A	103	LEU	0	-0.008	-0.007	20.535	-0.709	-0.709	0.000	0.000	0.000	0.000
91	A	104	GLN	0	-0.029	-0.019	19.918	1.244	1.244	0.000	0.000	0.000	0.000
92	A	105	VAL	0	-0.024	-0.011	20.654	-0.758	-0.758	0.000	0.000	0.000	0.000
93	A	106	ALA	0	0.043	0.022	21.343	0.292	0.292	0.000	0.000	0.000	0.000
94	A	107	GLU	-1	-0.740	-0.914	23.228	-9.890	-9.890	0.000	0.000	0.000	0.000
95	A	108	HIS	0	-0.007	-0.006	20.022	0.512	0.512	0.000	0.000	0.000	0.000
96	A	109	PHE	0	-0.069	-0.025	21.736	-0.286	-0.286	0.000	0.000	0.000	0.000
97	A	110	SER	0	-0.029	-0.022	24.282	0.057	0.057	0.000	0.000	0.000	0.000
98	A	111	CYS	0	-0.085	-0.050	26.877	0.217	0.217	0.000	0.000	0.000	0.000
99	A	112	GLN	0	0.040	0.016	27.658	-0.507	-0.507	0.000	0.000	0.000	0.000
100	A	113	ASP	-1	-0.924	-0.924	30.294	-9.064	-9.064	0.000	0.000	0.000	0.000
101	A	114	ASN	0	-0.041	-0.015	32.373	0.270	0.270	0.000	0.000	0.000	0.000
102	A	115	VAL	0	0.019	-0.009	35.422	0.091	0.091	0.000	0.000	0.000	0.000
103	A	116	LEU	0	-0.043	-0.028	36.953	0.045	0.045	0.000	0.000	0.000	0.000
104	A	117	VAL	0	0.028	0.017	33.175	-0.210	-0.210	0.000	0.000	0.000	0.000
105	A	118	ASP	-1	-0.728	-0.853	28.677	-10.786	-10.786	0.000	0.000	0.000	0.000
106	A	119	PRO	0	0.028	-0.003	31.511	-0.069	-0.069	0.000	0.000	0.000	0.000
107	A	120	LEU	0	-0.035	-0.010	24.114	-0.042	-0.042	0.000	0.000	0.000	0.000
108	A	121	ILE	0	0.034	0.021	26.798	-0.215	-0.215	0.000	0.000	0.000	0.000
109	A	122	HIS	0	0.008	0.002	29.143	0.161	0.161	0.000	0.000	0.000	0.000
110	A	123	ALA	0	-0.029	-0.024	28.928	0.115	0.115	0.000	0.000	0.000	0.000
111	A	124	LEU	0	-0.021	-0.028	24.017	-0.076	-0.076	0.000	0.000	0.000	0.000
112	A	125	HIS	0	0.037	0.021	28.015	-0.231	-0.231	0.000	0.000	0.000	0.000
113	A	126	LYS	1	0.888	0.961	30.954	9.151	9.151	0.000	0.000	0.000	0.000
114	A	127	GLN	0	-0.061	-0.019	27.216	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	128	PRO	0	0.034	0.019	28.238	0.099	0.099	0.000	0.000	0.000	0.000
116	A	129	ASN	0	-0.076	-0.037	24.921	0.121	0.121	0.000	0.000	0.000	0.000
117	A	130	PRO	0	0.049	0.034	27.313	0.016	0.016	0.000	0.000	0.000	0.000
118	A	131	LEU	0	0.009	0.005	25.940	-0.561	-0.561	0.000	0.000	0.000	0.000
119	A	132	TRP	0	-0.033	-0.037	24.336	0.476	0.476	0.000	0.000	0.000	0.000
120	A	133	LEU	0	-0.039	-0.018	25.367	-0.316	-0.316	0.000	0.000	0.000	0.000
121	A	134	GLY	0	0.019	-0.015	22.755	0.216	0.216	0.000	0.000	0.000	0.000
122	A	135	ASP	-1	-0.826	-0.909	23.312	-12.084	-12.084	0.000	0.000	0.000	0.000
123	A	136	LEU	0	0.030	0.017	25.260	0.262	0.262	0.000	0.000	0.000	0.000
124	A	137	GLY	0	-0.023	-0.019	29.001	0.093	0.093	0.000	0.000	0.000	0.000
125	A	138	VAL	0	-0.049	-0.015	25.208	0.184	0.184	0.000	0.000	0.000	0.000
126	A	139	GLY	0	-0.036	-0.005	28.408	0.119	0.119	0.000	0.000	0.000	0.000
127	A	140	ASN	0	-0.040	-0.021	25.238	0.260	0.260	0.000	0.000	0.000	0.000
128	A	141	ALA	0	-0.011	0.001	29.146	-0.099	-0.099	0.000	0.000	0.000	0.000
129	A	142	THR	0	0.023	0.016	31.360	0.188	0.188	0.000	0.000	0.000	0.000
130	A	143	ALA	0	0.057	0.020	33.326	-0.209	-0.209	0.000	0.000	0.000	0.000
131	A	144	ALA	0	0.015	0.016	35.333	0.067	0.067	0.000	0.000	0.000	0.000
132	A	145	PRO	0	0.033	-0.003	31.350	0.137	0.137	0.000	0.000	0.000	0.000
133	A	146	LEU	0	0.017	0.009	33.342	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	147	VAL	0	-0.031	-0.022	34.596	0.131	0.131	0.000	0.000	0.000	0.000
135	A	148	CYS	0	-0.087	-0.040	36.778	0.251	0.251	0.000	0.000	0.000	0.000
136	A	149	GLY	0	0.009	0.013	36.579	0.039	0.039	0.000	0.000	0.000	0.000
137	A	150	CYS	0	-0.086	-0.037	31.661	-0.085	-0.085	0.000	0.000	0.000	0.000
138	A	151	PHE	0	-0.008	-0.001	27.835	-0.220	-0.220	0.000	0.000	0.000	0.000
139	A	152	SER	0	0.010	-0.003	30.016	0.338	0.338	0.000	0.000	0.000	0.000
140	A	153	GLY	0	0.011	0.000	28.987	0.192	0.192	0.000	0.000	0.000	0.000
141	A	154	VAL	0	-0.008	-0.012	27.998	-0.212	-0.212	0.000	0.000	0.000	0.000
142	A	155	LYS	1	0.914	0.968	20.360	13.144	13.144	0.000	0.000	0.000	0.000
143	A	156	LEU	0	-0.049	-0.016	26.904	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	157	ASP	-1	-0.793	-0.910	25.553	-11.086	-11.086	0.000	0.000	0.000	0.000
145	A	158	ARG	1	0.970	0.981	19.273	12.996	12.996	0.000	0.000	0.000	0.000
146	A	159	SER	0	0.032	0.017	26.206	0.307	0.307	0.000	0.000	0.000	0.000
147	A	160	PHE	0	0.008	0.012	28.288	0.466	0.466	0.000	0.000	0.000	0.000
148	A	161	PHE	0	0.004	-0.008	29.136	0.344	0.344	0.000	0.000	0.000	0.000
149	A	162	VAL	0	0.001	-0.004	28.767	0.312	0.312	0.000	0.000	0.000	0.000
150	A	163	SER	0	-0.066	-0.026	31.577	0.328	0.328	0.000	0.000	0.000	0.000
151	A	164	GLN	0	-0.032	-0.035	34.136	0.508	0.508	0.000	0.000	0.000	0.000
152	A	165	ILE	0	-0.027	0.005	33.575	0.249	0.249	0.000	0.000	0.000	0.000
153	A	166	GLU	-1	-0.845	-0.935	35.983	-7.529	-7.529	0.000	0.000	0.000	0.000
154	A	167	LYS	1	0.873	0.962	38.806	7.633	7.633	0.000	0.000	0.000	0.000
155	A	168	MET	0	0.050	0.015	41.105	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	169	THR	0	-0.023	-0.020	41.876	0.066	0.066	0.000	0.000	0.000	0.000
157	A	170	PHE	0	0.047	0.038	34.204	-0.070	-0.070	0.000	0.000	0.000	0.000
158	A	171	PRO	0	0.059	0.004	39.318	-0.107	-0.107	0.000	0.000	0.000	0.000
159	A	172	LEU	0	-0.021	-0.006	41.294	0.000	0.000	0.000	0.000	0.000	0.000
160	A	173	LEU	0	-0.002	0.009	35.427	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	174	VAL	0	0.051	0.026	35.837	-0.123	-0.123	0.000	0.000	0.000	0.000
162	A	175	LYS	1	0.936	0.976	38.008	6.534	6.534	0.000	0.000	0.000	0.000
163	A	176	HIS	0	-0.056	-0.042	40.888	0.126	0.126	0.000	0.000	0.000	0.000
164	A	177	ILE	0	0.015	0.009	33.968	-0.032	-0.032	0.000	0.000	0.000	0.000
165	A	178	ARG	1	0.831	0.906	36.770	7.670	7.670	0.000	0.000	0.000	0.000
166	A	179	HIS	0	-0.092	-0.032	38.157	0.152	0.152	0.000	0.000	0.000	0.000
167	A	180	TYR	0	-0.038	-0.011	37.425	0.125	0.125	0.000	0.000	0.000	0.000
168	A	181	CYS	0	-0.026	0.005	32.821	-0.212	-0.212	0.000	0.000	0.000	0.000
169	A	182	ASP	-1	-0.794	-0.863	35.380	-8.012	-8.012	0.000	0.000	0.000	0.000
170	A	183	LYS	1	0.868	0.931	31.743	8.599	8.599	0.000	0.000	0.000	0.000
171	A	184	ILE	0	0.053	0.018	30.913	-0.210	-0.210	0.000	0.000	0.000	0.000
172	A	185	VAL	0	0.002	-0.004	25.284	0.163	0.163	0.000	0.000	0.000	0.000
173	A	186	VAL	0	0.012	0.002	27.984	-0.043	-0.043	0.000	0.000	0.000	0.000
174	A	187	GLY	0	0.053	0.015	23.799	-0.108	-0.108	0.000	0.000	0.000	0.000
175	A	188	GLY	0	-0.059	-0.033	22.404	0.236	0.236	0.000	0.000	0.000	0.000
176	A	189	GLN	0	-0.018	-0.015	23.375	0.518	0.518	0.000	0.000	0.000	0.000
177	A	190	GLU	-1	-0.909	-0.952	23.507	-11.188	-11.188	0.000	0.000	0.000	0.000
178	A	191	ASN	0	-0.011	-0.017	25.718	0.214	0.214	0.000	0.000	0.000	0.000
179	A	192	ALA	0	0.061	0.010	29.146	-0.043	-0.043	0.000	0.000	0.000	0.000
180	A	193	ARG	1	0.927	0.983	32.090	8.419	8.419	0.000	0.000	0.000	0.000
181	A	194	TYR	0	-0.012	-0.020	31.558	0.144	0.144	0.000	0.000	0.000	0.000
182	A	195	LEU	0	0.017	0.030	30.525	0.111	0.111	0.000	0.000	0.000	0.000
183	A	196	PRO	0	0.033	0.012	34.472	0.077	0.077	0.000	0.000	0.000	0.000
184	A	197	ALA	0	0.034	0.017	37.266	0.134	0.134	0.000	0.000	0.000	0.000
185	A	198	LEU	0	-0.034	-0.021	31.532	0.050	0.050	0.000	0.000	0.000	0.000
186	A	199	LYS	1	0.916	0.939	35.817	7.481	7.481	0.000	0.000	0.000	0.000
187	A	200	THR	0	-0.071	-0.023	37.667	0.157	0.157	0.000	0.000	0.000	0.000
188	A	201	ALA	0	-0.049	-0.025	37.680	0.120	0.120	0.000	0.000	0.000	0.000
189	A	202	GLY	0	-0.014	0.000	38.455	0.048	0.048	0.000	0.000	0.000	0.000
190	A	203	ILE	0	-0.054	-0.029	31.896	-0.119	-0.119	0.000	0.000	0.000	0.000
191	A	204	TRP	0	0.001	0.012	28.966	0.087	0.087	0.000	0.000	0.000	0.000
192	A	205	ALA	0	0.017	-0.004	28.534	0.030	0.030	0.000	0.000	0.000	0.000
193	A	206	THR	0	-0.016	-0.011	27.558	-0.046	-0.046	0.000	0.000	0.000	0.000
194	A	207	GLN	0	0.025	-0.011	19.333	0.381	0.381	0.000	0.000	0.000	0.000
195	A	208	GLY	0	-0.016	-0.013	21.519	0.225	0.225	0.000	0.000	0.000	0.000
196	A	209	THR	0	0.047	0.024	19.129	0.014	0.014	0.000	0.000	0.000	0.000
197	A	210	LEU	0	-0.026	0.007	21.552	0.121	0.121	0.000	0.000	0.000	0.000
198	A	211	PHE	0	-0.059	-0.033	23.428	0.309	0.309	0.000	0.000	0.000	0.000
199	A	212	PRO	0	0.014	0.002	20.114	-0.451	-0.451	0.000	0.000	0.000	0.000
200	A	213	SER	0	0.007	0.000	15.746	-0.038	-0.038	0.000	0.000	0.000	0.000
201	A	214	VAL	0	0.005	0.017	16.581	0.043	0.043	0.000	0.000	0.000	0.000
202	A	215	ALA	0	0.075	0.025	12.989	-0.627	-0.627	0.000	0.000	0.000	0.000
203	A	216	LEU	0	-0.022	-0.008	13.428	1.070	1.070	0.000	0.000	0.000	0.000
204	A	217	GLU	-1	-0.865	-0.958	11.578	-21.706	-21.706	0.000	0.000	0.000	0.000
205	A	218	GLU	-1	-0.959	-0.968	15.290	-15.168	-15.168	0.000	0.000	0.000	0.000
206	A	219	ILE	0	0.004	0.015	18.116	0.697	0.697	0.000	0.000	0.000	0.000
207	A	220	GLU	-1	-0.863	-0.935	19.828	-13.324	-13.324	0.000	0.000	0.000	0.000
208	A	221	THR	0	-0.076	-0.043	20.558	0.633	0.633	0.000	0.000	0.000	0.000
209	A	222	LEU	0	-0.030	-0.003	20.646	0.425	0.425	0.000	0.000	0.000	0.000
210	A	223	LEU	0	0.034	0.016	23.802	0.353	0.353	0.000	0.000	0.000	0.000
211	A	224	LEU	0	0.045	0.049	27.213	-0.005	-0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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