FMO DATABASE

FMODB ID: 8N96Y

Calculation Name: 2HXI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HXI

Chain ID: A

ChEMBL ID:

UniProt ID: O87854

Base Structure: X-ray

Registration Date: 2023-09-27

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1930678.658852
FMO2-HF: Nuclear repulsion	1856229.589458
FMO2-HF: Total energy	-74449.069393
FMO2-MP2: Total energy	-74669.769626

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:6:ARG)

Summations of interaction energy for fragment #1(A:6: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.
-19.135	-24.465	10.855	-1.309	-4.216	-0.04

Interaction energy analysis for fragmet #1(A:6:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.939 / q_NPA : 0.972

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	8	SER	0	0.011	0.010	1.906	-2.215	-8.033	10.842	-1.209	-3.815	-0.040
4	A	9	THR	0	0.032	-0.021	4.165	0.708	0.740	0.000	-0.022	-0.011	0.000
5	A	10	GLU	-1	-0.944	-0.962	6.821	-20.257	-20.257	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.083	0.036	4.571	-3.058	-2.910	-0.001	-0.006	-0.140	0.000
7	A	12	ILE	0	-0.035	-0.006	4.634	1.282	1.320	-0.001	-0.003	-0.034	0.000
8	A	13	LEU	0	-0.021	-0.023	8.392	1.596	1.596	0.000	0.000	0.000	0.000
9	A	14	ASP	-1	-0.792	-0.866	11.238	-16.966	-16.966	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.051	0.028	10.951	0.904	0.904	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.078	-0.053	12.537	1.010	1.010	0.000	0.000	0.000	0.000
12	A	17	ALA	0	-0.003	0.000	14.419	0.934	0.934	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.923	-0.965	14.487	-17.180	-17.180	0.000	0.000	0.000	0.000
14	A	19	LEU	0	-0.078	-0.040	15.381	0.574	0.574	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.076	-0.038	18.242	0.606	0.606	0.000	0.000	0.000	0.000
16	A	21	LEU	0	-0.016	-0.006	20.240	0.607	0.607	0.000	0.000	0.000	0.000
17	A	22	ALA	0	-0.002	0.000	22.622	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	23	GLY	0	-0.021	0.015	26.000	0.134	0.134	0.000	0.000	0.000	0.000
19	A	24	ASP	-1	-0.923	-0.978	25.692	-11.162	-11.162	0.000	0.000	0.000	0.000
20	A	25	ALA	0	-0.005	-0.002	23.362	0.276	0.276	0.000	0.000	0.000	0.000
21	A	26	GLU	-1	-0.777	-0.870	23.688	-11.666	-11.666	0.000	0.000	0.000	0.000
22	A	27	THR	0	-0.038	-0.001	23.406	-0.230	-0.230	0.000	0.000	0.000	0.000
23	A	28	PHE	0	0.041	0.015	14.841	-0.423	-0.423	0.000	0.000	0.000	0.000
24	A	29	SER	0	-0.011	-0.021	18.667	0.152	0.152	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.032	0.018	12.991	-0.564	-0.564	0.000	0.000	0.000	0.000
26	A	31	ARG	1	0.918	0.947	14.111	14.674	14.674	0.000	0.000	0.000	0.000
27	A	32	LYS	1	0.808	0.902	15.848	12.009	12.009	0.000	0.000	0.000	0.000
28	A	33	LEU	0	0.042	0.029	11.232	-0.467	-0.467	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.035	-0.030	10.855	-1.297	-1.297	0.000	0.000	0.000	0.000
30	A	35	ALA	0	0.012	0.006	11.710	-1.542	-1.542	0.000	0.000	0.000	0.000
31	A	36	SER	0	0.015	0.010	13.377	-0.222	-0.222	0.000	0.000	0.000	0.000
32	A	37	LEU	0	-0.030	0.002	7.769	-0.642	-0.642	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.004	0.020	8.259	-3.623	-3.623	0.000	0.000	0.000	0.000
34	A	39	THR	0	-0.025	-0.019	7.510	-1.293	-1.293	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.722	-0.835	9.704	-18.483	-18.483	0.000	0.000	0.000	0.000
36	A	41	SER	0	0.025	0.002	10.610	-0.575	-0.575	0.000	0.000	0.000	0.000
37	A	42	SER	0	-0.073	-0.064	12.395	0.674	0.674	0.000	0.000	0.000	0.000
38	A	43	SER	0	-0.034	-0.035	7.348	-0.054	-0.054	0.000	0.000	0.000	0.000
39	A	44	LEU	0	0.018	0.026	7.170	-0.801	-0.801	0.000	0.000	0.000	0.000
40	A	45	TYR	0	-0.018	-0.031	9.192	0.917	0.917	0.000	0.000	0.000	0.000
41	A	46	ARG	1	0.902	0.945	9.668	22.371	22.371	0.000	0.000	0.000	0.000
42	A	47	HIS	0	-0.002	0.032	3.079	2.620	2.890	0.015	-0.069	-0.216	0.000
43	A	48	PHE	0	0.057	0.033	7.855	0.498	0.498	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.826	0.893	11.024	16.494	16.494	0.000	0.000	0.000	0.000
45	A	50	ASN	0	0.005	-0.003	13.401	0.682	0.682	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.999	0.998	14.617	12.755	12.755	0.000	0.000	0.000	0.000
47	A	52	THR	0	0.003	0.006	16.185	-0.134	-0.134	0.000	0.000	0.000	0.000
48	A	53	GLU	-1	-0.787	-0.866	15.198	-13.382	-13.382	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.011	0.009	10.947	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.016	-0.015	14.024	0.071	0.071	0.000	0.000	0.000	0.000
51	A	56	ARG	1	0.828	0.908	17.382	12.208	12.208	0.000	0.000	0.000	0.000
52	A	57	ALA	0	0.031	0.016	14.056	0.315	0.315	0.000	0.000	0.000	0.000
53	A	58	VAL	0	0.000	-0.010	14.207	-0.053	-0.053	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.029	0.011	16.468	0.325	0.325	0.000	0.000	0.000	0.000
55	A	60	ASP	-1	-0.797	-0.859	18.050	-12.006	-12.006	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.823	0.893	13.880	16.530	16.530	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.029	0.030	18.945	0.217	0.217	0.000	0.000	0.000	0.000
58	A	63	LEU	0	-0.011	-0.005	22.327	0.374	0.374	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.028	-0.024	19.404	0.286	0.286	0.000	0.000	0.000	0.000
60	A	65	SER	0	-0.005	-0.001	22.628	0.176	0.176	0.000	0.000	0.000	0.000
61	A	66	ALA	0	-0.012	0.010	24.219	0.310	0.310	0.000	0.000	0.000	0.000
62	A	67	MET	0	-0.058	-0.020	26.238	0.471	0.471	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.852	-0.915	24.983	-10.672	-10.672	0.000	0.000	0.000	0.000
64	A	69	GLY	0	-0.009	-0.006	26.978	0.338	0.338	0.000	0.000	0.000	0.000
65	A	70	TYR	0	-0.097	-0.066	29.961	0.336	0.336	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.920	0.947	32.144	8.297	8.297	0.000	0.000	0.000	0.000
67	A	72	PRO	0	-0.030	0.009	35.364	0.070	0.070	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.964	-0.984	37.825	-6.890	-6.890	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.023	0.006	41.293	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	75	ASP	-1	-0.809	-0.899	43.973	-6.457	-6.457	0.000	0.000	0.000	0.000
71	A	76	TRP	0	0.016	-0.001	42.031	-0.253	-0.253	0.000	0.000	0.000	0.000
72	A	77	LYS	1	0.828	0.883	41.363	5.985	5.985	0.000	0.000	0.000	0.000
73	A	78	GLN	0	0.030	0.027	41.792	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	79	ARG	1	0.828	0.895	37.049	7.289	7.289	0.000	0.000	0.000	0.000
75	A	80	LEU	0	-0.007	-0.002	37.019	-0.223	-0.223	0.000	0.000	0.000	0.000
76	A	81	THR	0	-0.003	-0.018	37.104	-0.146	-0.146	0.000	0.000	0.000	0.000
77	A	82	ALA	0	0.020	0.015	36.847	-0.131	-0.131	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.007	-0.007	31.682	-0.253	-0.253	0.000	0.000	0.000	0.000
79	A	84	ALA	0	-0.019	-0.007	32.682	-0.256	-0.256	0.000	0.000	0.000	0.000
80	A	85	LEU	0	0.014	0.004	33.831	-0.197	-0.197	0.000	0.000	0.000	0.000
81	A	86	ARG	1	0.830	0.903	29.650	8.992	8.992	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.032	-0.011	27.903	-0.345	-0.345	0.000	0.000	0.000	0.000
83	A	88	ARG	1	0.795	0.867	29.449	7.824	7.824	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.904	-0.952	31.077	-8.720	-8.720	0.000	0.000	0.000	0.000
85	A	90	SER	0	-0.030	-0.030	26.042	-0.254	-0.254	0.000	0.000	0.000	0.000
86	A	91	PHE	0	-0.029	-0.028	23.837	-0.490	-0.490	0.000	0.000	0.000	0.000
87	A	92	GLY	0	0.004	0.027	27.516	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	93	GLN	0	0.005	0.001	26.873	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	94	GLN	0	0.013	0.000	23.150	-0.455	-0.455	0.000	0.000	0.000	0.000
90	A	95	PRO	0	0.074	0.038	25.542	-0.143	-0.143	0.000	0.000	0.000	0.000
91	A	96	GLN	0	-0.055	-0.030	21.525	-0.369	-0.369	0.000	0.000	0.000	0.000
92	A	97	LEU	0	0.008	-0.003	19.177	-0.056	-0.056	0.000	0.000	0.000	0.000
93	A	98	ALA	0	0.050	0.043	23.184	0.008	0.008	0.000	0.000	0.000	0.000
94	A	99	ALA	0	0.033	0.015	26.673	0.151	0.151	0.000	0.000	0.000	0.000
95	A	100	VAL	0	-0.100	-0.052	20.752	0.072	0.072	0.000	0.000	0.000	0.000
96	A	101	TRP	0	0.035	0.013	24.254	0.001	0.001	0.000	0.000	0.000	0.000
97	A	102	GLY	0	0.067	0.026	25.271	0.128	0.128	0.000	0.000	0.000	0.000
98	A	103	ARG	1	0.869	0.951	26.695	9.928	9.928	0.000	0.000	0.000	0.000
99	A	104	HIS	0	-0.039	-0.025	23.563	0.155	0.155	0.000	0.000	0.000	0.000
100	A	105	GLY	0	0.053	0.048	24.668	-0.120	-0.120	0.000	0.000	0.000	0.000
101	A	106	SER	0	-0.014	-0.041	20.634	-0.076	-0.076	0.000	0.000	0.000	0.000
102	A	107	GLY	0	-0.012	0.000	19.738	-0.502	-0.502	0.000	0.000	0.000	0.000
103	A	108	GLY	0	-0.003	0.004	18.918	-0.122	-0.122	0.000	0.000	0.000	0.000
104	A	109	THR	0	0.022	-0.013	19.503	0.504	0.504	0.000	0.000	0.000	0.000
105	A	110	GLY	0	0.052	0.030	21.015	0.441	0.441	0.000	0.000	0.000	0.000
106	A	111	SER	0	-0.014	-0.044	22.616	0.554	0.554	0.000	0.000	0.000	0.000
107	A	112	ARG	1	0.869	0.931	19.697	12.348	12.348	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.016	0.015	24.427	0.330	0.330	0.000	0.000	0.000	0.000
109	A	114	MET	0	0.000	0.018	27.113	0.430	0.430	0.000	0.000	0.000	0.000
110	A	115	MET	0	-0.036	-0.036	27.806	0.170	0.170	0.000	0.000	0.000	0.000
111	A	116	GLU	-1	-0.843	-0.904	29.860	-8.148	-8.148	0.000	0.000	0.000	0.000
112	A	117	GLU	-1	-0.711	-0.801	31.614	-7.624	-7.624	0.000	0.000	0.000	0.000
113	A	118	VAL	0	-0.007	-0.009	33.074	0.280	0.280	0.000	0.000	0.000	0.000
114	A	119	LEU	0	-0.003	-0.005	32.828	0.253	0.253	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.043	-0.036	35.582	0.445	0.445	0.000	0.000	0.000	0.000
116	A	121	ALA	0	-0.068	-0.021	37.468	0.214	0.214	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.006	-0.007	37.455	0.180	0.180	0.000	0.000	0.000	0.000
118	A	123	ARG	1	0.836	0.896	38.779	7.373	7.373	0.000	0.000	0.000	0.000
119	A	124	ALA	0	-0.050	-0.019	41.732	0.163	0.163	0.000	0.000	0.000	0.000
120	A	125	SER	0	-0.046	-0.040	43.505	0.152	0.152	0.000	0.000	0.000	0.000
121	A	126	GLY	0	0.000	0.002	45.437	0.136	0.136	0.000	0.000	0.000	0.000
122	A	127	LEU	0	-0.046	-0.020	44.463	0.090	0.090	0.000	0.000	0.000	0.000
123	A	128	PRO	0	0.012	0.015	45.489	-0.083	-0.083	0.000	0.000	0.000	0.000
124	A	129	ASP	-1	-0.792	-0.875	41.643	-7.105	-7.105	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.931	-0.969	41.597	-6.450	-6.450	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.785	-0.878	42.515	-6.264	-6.264	0.000	0.000	0.000	0.000
127	A	132	ILE	0	-0.021	0.012	38.542	-0.158	-0.158	0.000	0.000	0.000	0.000
128	A	133	PRO	0	0.021	0.003	36.812	-0.158	-0.158	0.000	0.000	0.000	0.000
129	A	134	ALA	0	-0.019	-0.010	37.298	-0.155	-0.155	0.000	0.000	0.000	0.000
130	A	135	ARG	1	0.812	0.878	39.677	6.224	6.224	0.000	0.000	0.000	0.000
131	A	136	TYR	0	0.041	0.014	30.250	-0.110	-0.110	0.000	0.000	0.000	0.000
132	A	137	HIS	0	-0.010	0.009	34.145	0.040	0.040	0.000	0.000	0.000	0.000
133	A	138	ARG	1	0.904	0.934	35.808	6.937	6.937	0.000	0.000	0.000	0.000
134	A	139	LEU	0	0.027	0.033	36.638	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	140	VAL	0	0.046	0.015	30.743	-0.067	-0.067	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.000	0.024	33.326	-0.149	-0.149	0.000	0.000	0.000	0.000
137	A	142	LEU	0	-0.002	0.021	34.779	-0.068	-0.068	0.000	0.000	0.000	0.000
138	A	143	ILE	0	0.028	0.012	33.022	-0.044	-0.044	0.000	0.000	0.000	0.000
139	A	144	SER	0	0.000	-0.025	30.350	-0.082	-0.082	0.000	0.000	0.000	0.000
140	A	145	SER	0	-0.051	-0.029	32.130	-0.161	-0.161	0.000	0.000	0.000	0.000
141	A	146	LEU	0	-0.024	-0.009	34.485	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	147	ILE	0	0.031	0.023	30.356	0.001	0.001	0.000	0.000	0.000	0.000
143	A	148	THR	0	-0.071	-0.051	29.961	-0.211	-0.211	0.000	0.000	0.000	0.000
144	A	149	ALA	0	-0.023	-0.002	31.714	-0.037	-0.037	0.000	0.000	0.000	0.000
145	A	150	GLU	-1	-0.882	-0.906	34.281	-7.619	-7.619	0.000	0.000	0.000	0.000
146	A	151	GLY	0	0.054	0.036	31.202	0.012	0.012	0.000	0.000	0.000	0.000
147	A	152	GLY	0	-0.081	-0.052	31.591	-0.132	-0.132	0.000	0.000	0.000	0.000
148	A	168	PHE	0	0.059	0.016	46.847	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	169	ARG	1	0.942	0.983	47.250	6.353	6.353	0.000	0.000	0.000	0.000
150	A	170	VAL	0	0.027	0.016	51.136	0.072	0.072	0.000	0.000	0.000	0.000
151	A	171	ALA	0	-0.010	0.002	49.691	-0.110	-0.110	0.000	0.000	0.000	0.000
152	A	172	VAL	0	0.015	0.004	50.694	-0.040	-0.040	0.000	0.000	0.000	0.000
153	A	173	LEU	0	-0.024	-0.005	53.829	0.042	0.042	0.000	0.000	0.000	0.000
154	A	174	GLY	0	0.021	0.010	56.479	0.089	0.089	0.000	0.000	0.000	0.000
155	A	175	ALA	0	-0.009	-0.023	58.102	-0.081	-0.081	0.000	0.000	0.000	0.000
156	A	176	ASP	-1	-0.827	-0.907	60.469	-4.604	-4.604	0.000	0.000	0.000	0.000
157	A	177	PRO	0	0.002	0.002	63.827	-0.043	-0.043	0.000	0.000	0.000	0.000
158	A	178	GLU	-1	-0.881	-0.943	66.098	-4.342	-4.342	0.000	0.000	0.000	0.000
159	A	179	ARG	1	0.871	0.945	60.275	4.939	4.939	0.000	0.000	0.000	0.000
160	A	180	PHE	0	-0.058	-0.039	59.053	-0.070	-0.070	0.000	0.000	0.000	0.000
161	A	181	PRO	0	0.065	0.045	62.265	-0.061	-0.061	0.000	0.000	0.000	0.000
162	A	182	ALA	0	-0.001	-0.007	61.355	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	183	LEU	0	-0.002	-0.006	55.766	-0.046	-0.046	0.000	0.000	0.000	0.000
164	A	184	SER	0	-0.057	-0.047	59.512	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	185	HIS	0	-0.008	0.013	61.884	0.063	0.063	0.000	0.000	0.000	0.000
166	A	186	PHE	0	0.001	0.004	57.658	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	187	ALA	0	-0.008	0.007	56.630	-0.103	-0.103	0.000	0.000	0.000	0.000
168	A	188	ARG	1	0.776	0.873	54.596	5.335	5.335	0.000	0.000	0.000	0.000
169	A	189	GLU	-1	-0.857	-0.937	55.981	-5.165	-5.165	0.000	0.000	0.000	0.000
170	A	190	ILE	0	-0.023	-0.003	51.523	-0.114	-0.114	0.000	0.000	0.000	0.000
171	A	191	ARG	1	0.864	0.888	47.832	6.085	6.085	0.000	0.000	0.000	0.000
172	A	192	PRO	0	-0.029	-0.023	45.861	-0.022	-0.022	0.000	0.000	0.000	0.000
173	A	193	LEU	0	0.038	0.019	41.949	-0.051	-0.051	0.000	0.000	0.000	0.000
174	A	194	GLY	0	0.011	0.004	41.253	-0.114	-0.114	0.000	0.000	0.000	0.000
175	A	195	ALA	0	-0.047	-0.019	41.550	-0.117	-0.117	0.000	0.000	0.000	0.000
176	A	196	ASP	-1	-0.778	-0.872	43.640	-6.376	-6.376	0.000	0.000	0.000	0.000
177	A	197	ARG	1	0.858	0.936	37.515	7.469	7.469	0.000	0.000	0.000	0.000
178	A	198	GLY	0	0.060	0.038	39.380	-0.033	-0.033	0.000	0.000	0.000	0.000
179	A	199	ALA	0	0.039	0.026	40.319	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	200	ALA	0	0.053	0.025	42.764	0.023	0.023	0.000	0.000	0.000	0.000
181	A	201	PHE	0	-0.056	-0.026	35.483	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	202	GLU	-1	-0.892	-0.953	40.490	-7.006	-7.006	0.000	0.000	0.000	0.000
183	A	203	GLU	-1	-0.940	-0.968	42.235	-6.135	-6.135	0.000	0.000	0.000	0.000
184	A	204	ILE	0	-0.038	-0.024	42.351	0.091	0.091	0.000	0.000	0.000	0.000
185	A	205	LEU	0	-0.008	0.003	38.526	0.025	0.025	0.000	0.000	0.000	0.000
186	A	206	ALA	0	0.030	0.011	42.136	0.046	0.046	0.000	0.000	0.000	0.000
187	A	207	ALA	0	0.007	0.006	45.272	0.102	0.102	0.000	0.000	0.000	0.000
188	A	208	HIS	0	-0.012	-0.008	40.754	0.161	0.161	0.000	0.000	0.000	0.000
189	A	209	LEU	0	-0.017	-0.021	40.851	0.028	0.028	0.000	0.000	0.000	0.000
190	A	210	ALA	0	0.022	0.015	44.777	0.072	0.072	0.000	0.000	0.000	0.000
191	A	211	HIS	0	-0.041	-0.028	44.213	0.130	0.130	0.000	0.000	0.000	0.000
192	A	212	LEU	0	-0.065	-0.025	41.870	0.041	0.041	0.000	0.000	0.000	0.000
193	A	213	GLU	-1	-0.793	-0.893	46.584	-5.952	-5.952	0.000	0.000	0.000	0.000
194	A	214	ALA	0	-0.054	-0.022	49.133	0.090	0.090	0.000	0.000	0.000	0.000
195	A	215	ALA	0	-0.053	-0.026	49.020	0.091	0.091	0.000	0.000	0.000	0.000
196	A	216	ALA	0	0.019	0.023	48.762	-0.041	-0.041	0.000	0.000	0.000	0.000
197	A	217	PRO	0	-0.061	-0.020	49.749	0.116	0.116	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ARG)