FMO DATABASE

FMODB ID: 5J4YZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2519247.07275
FMO2-HF: Nuclear repulsion	2435568.717079
FMO2-HF: Total energy	-83678.355671
FMO2-MP2: Total energy	-83921.308608

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.
-22.459	-17.835	0.202	-2.05	-2.775	0.002

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 : 0.993 / q_NPA : 0.984

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	0.024	0.014	3.788	-3.579	-1.003	-0.020	-1.320	-1.236	0.003
4	A	5	PHE	0	0.021	-0.001	6.531	0.529	0.529	0.000	0.000	0.000	0.000
5	A	6	MET	0	0.009	0.035	10.326	0.423	0.423	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.001	-0.006	13.430	0.002	0.002	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.834	-0.889	17.007	-14.361	-14.361	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.004	-0.002	19.580	0.308	0.308	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.022	-0.013	22.963	0.253	0.253	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.843	0.901	25.806	10.508	10.508	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.049	0.014	29.362	0.068	0.068	0.000	0.000	0.000	0.000
12	A	13	MET	0	-0.054	-0.013	33.027	0.020	0.020	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.846	-0.905	35.530	-7.557	-7.557	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.004	0.015	32.486	0.063	0.063	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.854	-0.898	31.236	-8.995	-8.995	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.074	-0.036	24.698	-0.106	-0.106	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.029	-0.016	28.235	0.234	0.234	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.030	0.005	25.313	0.054	0.054	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.049	-0.012	19.555	0.005	0.005	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.729	-0.839	18.150	-13.960	-13.960	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.015	-0.006	13.619	-0.413	-0.413	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.030	-0.006	12.577	-0.096	-0.096	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.030	-0.019	7.474	-0.965	-0.965	0.000	0.000	0.000	0.000
24	A	25	HIS	0	0.004	0.014	8.023	0.392	0.392	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.027	-0.037	2.686	-1.217	0.831	0.222	-0.730	-1.539	-0.001
26	A	39	VAL	0	0.061	0.015	7.521	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	40	ILE	0	0.043	0.038	8.282	0.275	0.275	0.000	0.000	0.000	0.000
28	A	41	SER	0	0.016	0.007	10.565	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	42	SER	0	-0.058	-0.033	12.352	0.892	0.892	0.000	0.000	0.000	0.000
30	A	43	TRP	0	0.009	0.013	5.908	-0.744	-0.744	0.000	0.000	0.000	0.000
31	A	44	ASP	-1	-0.755	-0.861	11.417	-22.863	-22.863	0.000	0.000	0.000	0.000
32	A	45	ASN	0	0.040	-0.015	12.938	-1.447	-1.447	0.000	0.000	0.000	0.000
33	A	46	SER	0	0.021	0.026	12.676	-0.389	-0.389	0.000	0.000	0.000	0.000
34	A	47	GLN	0	-0.085	-0.055	7.878	-3.476	-3.476	0.000	0.000	0.000	0.000
35	A	48	LYS	1	0.822	0.900	9.960	18.572	18.572	0.000	0.000	0.000	0.000
36	A	49	ARG	1	0.783	0.859	12.481	17.561	17.561	0.000	0.000	0.000	0.000
37	A	50	ARG	1	0.871	0.911	7.474	29.757	29.757	0.000	0.000	0.000	0.000
38	A	51	PHE	0	0.042	0.023	7.420	0.297	0.297	0.000	0.000	0.000	0.000
39	A	52	LEU	0	0.044	0.014	9.681	0.762	0.762	0.000	0.000	0.000	0.000
40	A	53	LEU	0	-0.030	-0.016	13.182	1.111	1.111	0.000	0.000	0.000	0.000
41	A	54	ASP	-1	-0.859	-0.897	7.928	-29.477	-29.477	0.000	0.000	0.000	0.000
42	A	55	LEU	0	0.029	0.038	11.198	1.173	1.173	0.000	0.000	0.000	0.000
43	A	56	LEU	0	0.007	-0.005	12.263	1.290	1.290	0.000	0.000	0.000	0.000
44	A	57	ARG	1	0.925	0.953	14.103	19.743	19.743	0.000	0.000	0.000	0.000
45	A	58	THR	0	0.007	0.001	11.876	0.631	0.631	0.000	0.000	0.000	0.000
46	A	59	ILE	0	-0.001	-0.008	14.393	0.897	0.897	0.000	0.000	0.000	0.000
47	A	60	ALA	0	0.005	-0.005	17.356	0.932	0.932	0.000	0.000	0.000	0.000
48	A	61	ALA	0	-0.050	-0.013	16.726	0.838	0.838	0.000	0.000	0.000	0.000
49	A	62	LYS	1	0.800	0.884	16.754	15.597	15.597	0.000	0.000	0.000	0.000
50	A	63	HIS	0	-0.047	-0.032	20.273	1.048	1.048	0.000	0.000	0.000	0.000
51	A	64	GLY	0	0.021	0.017	23.016	0.468	0.468	0.000	0.000	0.000	0.000
52	A	65	TRP	0	-0.002	-0.003	23.200	0.544	0.544	0.000	0.000	0.000	0.000
53	A	66	PHE	0	0.049	0.015	19.766	0.266	0.266	0.000	0.000	0.000	0.000
54	A	67	LEU	0	0.041	0.021	25.355	0.458	0.458	0.000	0.000	0.000	0.000
55	A	68	ARG	1	0.898	0.956	28.440	9.804	9.804	0.000	0.000	0.000	0.000
56	A	69	HIS	1	0.813	0.896	26.598	10.611	10.611	0.000	0.000	0.000	0.000
57	A	70	GLY	0	0.032	0.038	30.106	0.122	0.122	0.000	0.000	0.000	0.000
58	A	71	LEU	0	-0.056	0.001	25.541	0.022	0.022	0.000	0.000	0.000	0.000
59	A	72	PHE	0	0.044	0.020	24.518	-0.205	-0.205	0.000	0.000	0.000	0.000
60	A	73	CYS	0	-0.052	-0.033	19.658	-0.477	-0.477	0.000	0.000	0.000	0.000
61	A	74	ILE	0	0.020	0.030	20.206	-0.278	-0.278	0.000	0.000	0.000	0.000
62	A	75	VAL	0	0.007	-0.007	16.074	-0.841	-0.841	0.000	0.000	0.000	0.000
63	A	76	ASN	0	-0.025	0.001	16.298	1.064	1.064	0.000	0.000	0.000	0.000
64	A	77	ILE	0	-0.013	-0.008	16.532	-1.048	-1.048	0.000	0.000	0.000	0.000
65	A	78	ASP	-1	-0.747	-0.872	16.269	-17.474	-17.474	0.000	0.000	0.000	0.000
66	A	79	ARG	1	0.847	0.868	19.261	11.801	11.801	0.000	0.000	0.000	0.000
67	A	80	GLY	0	-0.004	0.008	18.999	0.413	0.413	0.000	0.000	0.000	0.000
68	A	81	MET	0	0.002	0.006	13.315	0.082	0.082	0.000	0.000	0.000	0.000
69	A	82	ALA	0	0.039	0.025	18.464	0.256	0.256	0.000	0.000	0.000	0.000
70	A	83	GLN	0	-0.003	-0.004	21.474	0.346	0.346	0.000	0.000	0.000	0.000
71	A	84	LEU	0	-0.035	-0.016	16.067	0.286	0.286	0.000	0.000	0.000	0.000
72	A	85	VAL	0	0.020	0.013	20.072	0.294	0.294	0.000	0.000	0.000	0.000
73	A	86	LEU	0	-0.031	0.001	22.210	0.549	0.549	0.000	0.000	0.000	0.000
74	A	87	GLN	0	-0.034	-0.014	23.504	0.604	0.604	0.000	0.000	0.000	0.000
75	A	88	ASP	-1	-0.797	-0.869	19.368	-15.716	-15.716	0.000	0.000	0.000	0.000
76	A	89	LYS	1	0.910	0.925	21.555	13.737	13.737	0.000	0.000	0.000	0.000
77	A	90	ASP	-1	-0.841	-0.881	18.770	-14.792	-14.792	0.000	0.000	0.000	0.000
78	A	91	ILE	0	-0.011	-0.012	16.107	-0.156	-0.156	0.000	0.000	0.000	0.000
79	A	92	ARG	1	0.858	0.917	19.743	11.908	11.908	0.000	0.000	0.000	0.000
80	A	93	ALA	0	-0.026	-0.001	22.965	0.362	0.362	0.000	0.000	0.000	0.000
81	A	94	LEU	0	-0.038	-0.019	17.369	0.192	0.192	0.000	0.000	0.000	0.000
82	A	95	LEU	0	0.023	0.011	20.583	0.192	0.192	0.000	0.000	0.000	0.000
83	A	96	HIS	0	-0.026	-0.031	22.272	0.442	0.442	0.000	0.000	0.000	0.000
84	A	97	ALA	0	-0.025	0.003	24.398	0.467	0.467	0.000	0.000	0.000	0.000
85	A	98	MET	0	-0.071	-0.021	19.083	0.159	0.159	0.000	0.000	0.000	0.000
86	A	99	LEU	0	0.018	0.007	24.384	-0.224	-0.224	0.000	0.000	0.000	0.000
87	A	100	PHE	0	0.031	0.026	21.904	0.194	0.194	0.000	0.000	0.000	0.000
88	A	101	VAL	0	-0.022	-0.010	19.934	-0.278	-0.278	0.000	0.000	0.000	0.000
89	A	102	GLU	-1	-0.872	-0.930	22.765	-10.697	-10.697	0.000	0.000	0.000	0.000
90	A	103	LEU	0	-0.012	-0.014	21.136	-0.655	-0.655	0.000	0.000	0.000	0.000
91	A	104	GLN	0	-0.050	-0.042	20.727	1.097	1.097	0.000	0.000	0.000	0.000
92	A	105	VAL	0	-0.013	-0.009	21.087	-0.723	-0.723	0.000	0.000	0.000	0.000
93	A	106	ALA	0	0.040	0.018	21.918	0.155	0.155	0.000	0.000	0.000	0.000
94	A	107	GLU	-1	-0.729	-0.898	23.801	-9.831	-9.831	0.000	0.000	0.000	0.000
95	A	108	HIS	0	0.012	0.000	20.632	0.555	0.555	0.000	0.000	0.000	0.000
96	A	109	PHE	0	-0.042	-0.016	22.090	-0.410	-0.410	0.000	0.000	0.000	0.000
97	A	110	SER	0	-0.054	-0.026	24.570	0.048	0.048	0.000	0.000	0.000	0.000
98	A	111	CYS	0	-0.103	-0.064	27.880	-0.126	-0.126	0.000	0.000	0.000	0.000
99	A	112	GLN	0	-0.002	-0.014	28.435	-0.522	-0.522	0.000	0.000	0.000	0.000
100	A	113	ASP	-1	-0.865	-0.907	30.604	-9.148	-9.148	0.000	0.000	0.000	0.000
101	A	114	ASN	0	-0.075	-0.033	32.614	0.130	0.130	0.000	0.000	0.000	0.000
102	A	115	VAL	0	0.035	-0.001	35.678	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	116	LEU	0	-0.015	-0.002	37.645	0.065	0.065	0.000	0.000	0.000	0.000
104	A	117	VAL	0	0.036	0.014	33.660	-0.236	-0.236	0.000	0.000	0.000	0.000
105	A	118	ASP	-1	-0.699	-0.816	29.742	-10.690	-10.690	0.000	0.000	0.000	0.000
106	A	119	PRO	0	0.033	-0.005	31.911	-0.093	-0.093	0.000	0.000	0.000	0.000
107	A	120	LEU	0	-0.033	0.001	24.593	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	121	ILE	0	0.040	0.025	26.960	-0.204	-0.204	0.000	0.000	0.000	0.000
109	A	122	HIS	0	0.038	0.017	29.546	0.195	0.195	0.000	0.000	0.000	0.000
110	A	123	ALA	0	-0.019	-0.007	29.643	0.179	0.179	0.000	0.000	0.000	0.000
111	A	124	LEU	0	0.011	-0.003	24.407	-0.052	-0.052	0.000	0.000	0.000	0.000
112	A	125	HIS	0	0.027	0.020	28.506	-0.257	-0.257	0.000	0.000	0.000	0.000
113	A	126	LYS	1	0.833	0.926	31.455	9.209	9.209	0.000	0.000	0.000	0.000
114	A	127	GLN	0	-0.032	-0.005	27.250	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	128	PRO	0	0.008	0.006	28.481	0.103	0.103	0.000	0.000	0.000	0.000
116	A	129	ASN	0	-0.037	-0.025	24.568	0.225	0.225	0.000	0.000	0.000	0.000
117	A	130	PRO	0	0.049	0.033	27.322	0.009	0.009	0.000	0.000	0.000	0.000
118	A	131	LEU	0	0.004	0.015	26.324	-0.568	-0.568	0.000	0.000	0.000	0.000
119	A	132	TRP	0	-0.013	-0.025	24.872	0.419	0.419	0.000	0.000	0.000	0.000
120	A	133	LEU	0	-0.031	-0.008	25.832	-0.269	-0.269	0.000	0.000	0.000	0.000
121	A	134	GLY	0	0.019	-0.007	23.378	0.209	0.209	0.000	0.000	0.000	0.000
122	A	135	ASP	-1	-0.825	-0.910	24.183	-11.841	-11.841	0.000	0.000	0.000	0.000
123	A	136	LEU	0	0.003	-0.003	26.117	0.280	0.280	0.000	0.000	0.000	0.000
124	A	137	GLY	0	0.011	-0.019	29.884	0.157	0.157	0.000	0.000	0.000	0.000
125	A	138	VAL	0	-0.070	-0.028	26.225	0.186	0.186	0.000	0.000	0.000	0.000
126	A	139	GLY	0	-0.012	0.002	29.462	0.123	0.123	0.000	0.000	0.000	0.000
127	A	140	ASN	0	-0.047	-0.025	26.066	0.225	0.225	0.000	0.000	0.000	0.000
128	A	141	ALA	0	-0.005	0.005	29.717	-0.103	-0.103	0.000	0.000	0.000	0.000
129	A	142	THR	0	0.005	0.009	31.754	0.225	0.225	0.000	0.000	0.000	0.000
130	A	143	ALA	0	0.039	0.005	33.909	-0.183	-0.183	0.000	0.000	0.000	0.000
131	A	144	ALA	0	0.020	0.021	35.720	0.044	0.044	0.000	0.000	0.000	0.000
132	A	145	PRO	0	0.025	-0.004	31.544	0.140	0.140	0.000	0.000	0.000	0.000
133	A	146	LEU	0	0.017	0.015	33.731	0.016	0.016	0.000	0.000	0.000	0.000
134	A	147	VAL	0	-0.010	-0.011	35.002	0.134	0.134	0.000	0.000	0.000	0.000
135	A	148	CYS	0	-0.087	-0.034	36.851	0.245	0.245	0.000	0.000	0.000	0.000
136	A	149	GLY	0	0.032	0.020	36.635	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	150	CYS	0	-0.125	-0.064	32.081	-0.066	-0.066	0.000	0.000	0.000	0.000
138	A	151	PHE	0	0.008	-0.001	28.192	-0.319	-0.319	0.000	0.000	0.000	0.000
139	A	152	SER	0	0.021	0.010	30.153	0.254	0.254	0.000	0.000	0.000	0.000
140	A	153	GLY	0	0.003	-0.007	30.040	0.246	0.246	0.000	0.000	0.000	0.000
141	A	154	VAL	0	-0.019	-0.020	28.848	-0.213	-0.213	0.000	0.000	0.000	0.000
142	A	155	LYS	1	0.814	0.915	21.818	13.047	13.047	0.000	0.000	0.000	0.000
143	A	156	LEU	0	-0.028	-0.003	27.984	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	157	ASP	-1	-0.768	-0.863	26.247	-11.026	-11.026	0.000	0.000	0.000	0.000
145	A	158	ARG	1	0.846	0.921	21.482	12.353	12.353	0.000	0.000	0.000	0.000
146	A	159	SER	0	0.004	-0.017	27.182	0.269	0.269	0.000	0.000	0.000	0.000
147	A	160	PHE	0	-0.011	0.005	29.203	0.441	0.441	0.000	0.000	0.000	0.000
148	A	161	PHE	0	0.029	0.019	30.170	0.358	0.358	0.000	0.000	0.000	0.000
149	A	162	VAL	0	0.023	0.010	30.115	0.320	0.320	0.000	0.000	0.000	0.000
150	A	163	SER	0	-0.077	-0.035	32.788	0.350	0.350	0.000	0.000	0.000	0.000
151	A	164	GLN	0	-0.048	-0.054	35.265	0.515	0.515	0.000	0.000	0.000	0.000
152	A	165	ILE	0	-0.020	0.004	34.480	0.244	0.244	0.000	0.000	0.000	0.000
153	A	166	GLU	-1	-0.798	-0.871	37.102	-7.657	-7.657	0.000	0.000	0.000	0.000
154	A	167	LYS	1	0.863	0.952	39.417	7.748	7.748	0.000	0.000	0.000	0.000
155	A	168	MET	0	0.033	0.006	42.193	-0.034	-0.034	0.000	0.000	0.000	0.000
156	A	169	THR	0	0.003	-0.005	42.612	0.054	0.054	0.000	0.000	0.000	0.000
157	A	170	PHE	0	0.045	0.032	35.114	-0.055	-0.055	0.000	0.000	0.000	0.000
158	A	171	PRO	0	0.071	0.015	40.355	-0.112	-0.112	0.000	0.000	0.000	0.000
159	A	172	LEU	0	-0.022	-0.001	42.493	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	173	LEU	0	-0.005	0.009	36.677	0.004	0.004	0.000	0.000	0.000	0.000
161	A	174	VAL	0	0.045	0.025	37.021	-0.124	-0.124	0.000	0.000	0.000	0.000
162	A	175	LYS	1	0.895	0.947	39.195	6.581	6.581	0.000	0.000	0.000	0.000
163	A	176	HIS	0	-0.033	-0.031	41.977	0.189	0.189	0.000	0.000	0.000	0.000
164	A	177	ILE	0	0.026	0.019	34.883	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	178	ARG	1	0.782	0.869	37.516	7.671	7.671	0.000	0.000	0.000	0.000
166	A	179	HIS	0	-0.069	-0.023	38.993	0.172	0.172	0.000	0.000	0.000	0.000
167	A	180	TYR	0	-0.044	-0.019	38.214	0.131	0.131	0.000	0.000	0.000	0.000
168	A	181	CYS	0	-0.039	-0.009	33.414	-0.222	-0.222	0.000	0.000	0.000	0.000
169	A	182	ASP	-1	-0.786	-0.855	35.741	-7.946	-7.946	0.000	0.000	0.000	0.000
170	A	183	LYS	1	0.859	0.923	32.537	8.470	8.470	0.000	0.000	0.000	0.000
171	A	184	ILE	0	0.047	0.027	31.987	-0.255	-0.255	0.000	0.000	0.000	0.000
172	A	185	VAL	0	-0.003	-0.001	26.547	0.160	0.160	0.000	0.000	0.000	0.000
173	A	186	VAL	0	0.001	-0.010	29.532	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	187	GLY	0	0.075	0.028	25.339	-0.126	-0.126	0.000	0.000	0.000	0.000
175	A	188	GLY	0	-0.037	-0.023	23.934	0.271	0.271	0.000	0.000	0.000	0.000
176	A	189	GLN	0	-0.033	-0.030	24.884	0.555	0.555	0.000	0.000	0.000	0.000
177	A	190	GLU	-1	-0.814	-0.900	23.821	-11.697	-11.697	0.000	0.000	0.000	0.000
178	A	191	ASN	0	-0.027	-0.026	26.925	0.318	0.318	0.000	0.000	0.000	0.000
179	A	192	ALA	0	0.056	0.017	30.417	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	193	ARG	1	0.841	0.930	33.489	8.196	8.196	0.000	0.000	0.000	0.000
181	A	194	TYR	0	0.011	-0.024	32.536	0.157	0.157	0.000	0.000	0.000	0.000
182	A	195	LEU	0	0.027	0.032	31.963	0.145	0.145	0.000	0.000	0.000	0.000
183	A	196	PRO	0	0.047	0.014	35.935	0.079	0.079	0.000	0.000	0.000	0.000
184	A	197	ALA	0	0.022	0.028	38.561	0.148	0.148	0.000	0.000	0.000	0.000
185	A	198	LEU	0	-0.016	-0.011	32.806	0.064	0.064	0.000	0.000	0.000	0.000
186	A	199	LYS	1	0.889	0.913	37.196	7.446	7.446	0.000	0.000	0.000	0.000
187	A	200	THR	0	-0.075	-0.047	39.246	0.150	0.150	0.000	0.000	0.000	0.000
188	A	201	ALA	0	-0.048	-0.025	39.117	0.126	0.126	0.000	0.000	0.000	0.000
189	A	202	GLY	0	0.002	0.019	40.129	0.041	0.041	0.000	0.000	0.000	0.000
190	A	203	ILE	0	-0.029	-0.025	33.395	-0.085	-0.085	0.000	0.000	0.000	0.000
191	A	204	TRP	0	-0.001	0.011	30.186	0.072	0.072	0.000	0.000	0.000	0.000
192	A	205	ALA	0	0.016	-0.006	29.923	0.027	0.027	0.000	0.000	0.000	0.000
193	A	206	THR	0	-0.020	-0.015	29.027	0.052	0.052	0.000	0.000	0.000	0.000
194	A	207	GLN	0	0.007	-0.016	20.459	0.271	0.271	0.000	0.000	0.000	0.000
195	A	208	GLY	0	-0.005	-0.006	22.962	0.181	0.181	0.000	0.000	0.000	0.000
196	A	209	THR	0	0.065	0.025	20.778	0.074	0.074	0.000	0.000	0.000	0.000
197	A	210	LEU	0	-0.045	0.000	23.192	0.127	0.127	0.000	0.000	0.000	0.000
198	A	211	PHE	0	-0.062	-0.039	24.797	0.344	0.344	0.000	0.000	0.000	0.000
199	A	212	PRO	0	0.003	-0.005	21.381	-0.403	-0.403	0.000	0.000	0.000	0.000
200	A	213	SER	0	-0.002	-0.024	17.346	0.415	0.415	0.000	0.000	0.000	0.000
201	A	214	VAL	0	-0.010	0.014	16.904	-0.158	-0.158	0.000	0.000	0.000	0.000
202	A	215	ALA	0	0.086	0.030	12.520	-0.611	-0.611	0.000	0.000	0.000	0.000
203	A	216	LEU	0	-0.033	-0.016	12.879	1.124	1.124	0.000	0.000	0.000	0.000
204	A	217	GLU	-1	-0.858	-0.964	11.183	-20.987	-20.987	0.000	0.000	0.000	0.000
205	A	218	GLU	-1	-0.951	-0.967	14.365	-15.253	-15.253	0.000	0.000	0.000	0.000
206	A	219	ILE	0	-0.005	0.017	17.319	0.760	0.760	0.000	0.000	0.000	0.000
207	A	220	GLU	-1	-0.824	-0.914	19.199	-13.332	-13.332	0.000	0.000	0.000	0.000
208	A	221	THR	0	-0.060	-0.039	20.102	0.625	0.625	0.000	0.000	0.000	0.000
209	A	222	LEU	0	-0.044	-0.010	20.920	0.443	0.443	0.000	0.000	0.000	0.000
210	A	223	LEU	0	0.025	0.008	24.022	0.302	0.302	0.000	0.000	0.000	0.000
211	A	224	LEU	0	-0.004	-0.003	27.330	-0.156	-0.156	0.000	0.000	0.000	0.000

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