FMO DATABASE

FMODB ID: 9G692

Calculation Name: 5DAJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DAJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HY46

Base Structure: X-ray

Registration Date: 2023-06-20

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2317587.230812
FMO2-HF: Nuclear repulsion	2234740.246275
FMO2-HF: Total energy	-82846.984537
FMO2-MP2: Total energy	-83085.732432

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:5:LYS)

Summations of interaction energy for fragment #1(A:5:LYS)

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.
-47.515	-44.428	0.083	-0.923	-2.246	0.004

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.891 / q_NPA : 0.924

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	7	ASP	-1	-0.892	-0.935	3.216	-32.152	-29.961	0.081	-0.757	-1.514	0.004
4	A	8	SER	0	0.037	0.026	3.720	1.609	2.018	0.001	-0.101	-0.309	0.000
5	A	9	GLU	-1	-0.804	-0.880	3.937	-42.067	-41.580	0.001	-0.065	-0.423	0.000
6	A	10	LYS	1	0.851	0.921	5.809	43.291	43.291	0.000	0.000	0.000	0.000
7	A	11	THR	0	-0.028	-0.016	8.154	4.574	4.574	0.000	0.000	0.000	0.000
8	A	12	ARG	1	0.788	0.861	7.778	34.463	34.463	0.000	0.000	0.000	0.000
9	A	13	THR	0	-0.017	-0.014	8.074	2.552	2.552	0.000	0.000	0.000	0.000
10	A	14	ALA	0	0.001	0.001	10.771	2.218	2.218	0.000	0.000	0.000	0.000
11	A	15	ILE	0	-0.015	-0.012	12.656	1.921	1.921	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.001	0.001	12.032	1.505	1.505	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.002	0.003	13.899	1.223	1.223	0.000	0.000	0.000	0.000
14	A	18	ALA	0	0.040	0.024	16.820	1.148	1.148	0.000	0.000	0.000	0.000
15	A	19	ALA	0	-0.011	-0.019	18.617	0.993	0.993	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.802	-0.885	18.452	-16.073	-16.073	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.938	-0.970	20.769	-12.908	-12.908	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.030	-0.024	23.082	0.756	0.756	0.000	0.000	0.000	0.000
19	A	23	PHE	0	-0.002	-0.027	21.534	0.511	0.511	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.019	0.008	24.909	0.463	0.463	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.856	-0.927	26.655	-10.309	-10.309	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.785	0.892	27.809	11.517	11.517	0.000	0.000	0.000	0.000
23	A	27	GLY	0	0.054	0.044	28.941	0.390	0.390	0.000	0.000	0.000	0.000
24	A	28	VAL	0	-0.046	-0.024	25.405	-0.163	-0.163	0.000	0.000	0.000	0.000
25	A	29	SER	0	-0.011	-0.026	27.607	-0.263	-0.263	0.000	0.000	0.000	0.000
26	A	30	HIS	0	-0.004	0.005	30.366	-0.090	-0.090	0.000	0.000	0.000	0.000
27	A	31	THR	0	-0.011	-0.015	25.089	-0.074	-0.074	0.000	0.000	0.000	0.000
28	A	32	SER	0	-0.006	-0.006	25.839	-0.185	-0.185	0.000	0.000	0.000	0.000
29	A	33	LEU	0	0.082	0.020	20.134	-0.227	-0.227	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.828	-0.885	20.949	-11.704	-11.704	0.000	0.000	0.000	0.000
31	A	35	GLN	0	0.004	0.009	22.915	-0.249	-0.249	0.000	0.000	0.000	0.000
32	A	36	ILE	0	0.067	0.041	18.941	-0.074	-0.074	0.000	0.000	0.000	0.000
33	A	37	ALA	0	-0.021	-0.007	18.440	-0.523	-0.523	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.830	0.892	19.449	11.217	11.217	0.000	0.000	0.000	0.000
35	A	39	ALA	0	0.003	0.008	22.252	0.110	0.110	0.000	0.000	0.000	0.000
36	A	40	ALA	0	-0.003	-0.004	16.622	-0.224	-0.224	0.000	0.000	0.000	0.000
37	A	41	GLY	0	-0.021	0.016	17.214	-0.759	-0.759	0.000	0.000	0.000	0.000
38	A	42	VAL	0	-0.035	-0.016	13.520	-0.384	-0.384	0.000	0.000	0.000	0.000
39	A	43	THR	0	0.026	-0.001	16.074	0.673	0.673	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.933	0.938	17.147	11.122	11.122	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.004	0.001	17.380	-0.174	-0.174	0.000	0.000	0.000	0.000
42	A	46	ALA	0	0.044	0.027	12.807	-0.400	-0.400	0.000	0.000	0.000	0.000
43	A	47	VAL	0	0.036	0.026	13.414	-1.180	-1.180	0.000	0.000	0.000	0.000
44	A	48	TYR	0	-0.011	-0.020	15.885	-0.093	-0.093	0.000	0.000	0.000	0.000
45	A	49	TRP	0	-0.038	-0.020	8.953	0.737	0.737	0.000	0.000	0.000	0.000
46	A	50	HIS	0	-0.042	-0.025	8.476	-2.508	-2.508	0.000	0.000	0.000	0.000
47	A	51	PHE	0	0.041	0.020	12.040	-0.960	-0.960	0.000	0.000	0.000	0.000
48	A	52	GLN	0	0.004	0.020	14.477	0.316	0.316	0.000	0.000	0.000	0.000
49	A	53	ASN	0	-0.080	-0.056	17.793	0.945	0.945	0.000	0.000	0.000	0.000
50	A	54	LYS	1	0.806	0.891	20.134	10.843	10.843	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.025	0.029	22.183	-0.339	-0.339	0.000	0.000	0.000	0.000
52	A	56	HIS	0	-0.051	-0.037	15.971	-1.317	-1.317	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.004	0.003	17.046	-0.720	-0.720	0.000	0.000	0.000	0.000
54	A	58	PHE	0	0.049	0.011	18.019	-0.693	-0.693	0.000	0.000	0.000	0.000
55	A	59	ASN	0	-0.011	-0.004	19.470	-0.504	-0.504	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.749	-0.865	12.336	-24.948	-24.948	0.000	0.000	0.000	0.000
57	A	61	MET	0	-0.065	-0.015	15.326	-0.576	-0.576	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.015	-0.010	17.086	-0.174	-0.174	0.000	0.000	0.000	0.000
59	A	63	ASN	0	0.000	-0.010	14.845	1.381	1.381	0.000	0.000	0.000	0.000
60	A	64	GLN	0	-0.043	-0.006	11.500	0.714	0.714	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.040	-0.020	14.860	0.045	0.045	0.000	0.000	0.000	0.000
62	A	66	ARG	1	0.805	0.903	18.148	16.309	16.309	0.000	0.000	0.000	0.000
63	A	67	LEU	0	0.048	0.030	17.560	-0.915	-0.915	0.000	0.000	0.000	0.000
64	A	68	PRO	0	0.008	0.011	16.183	0.453	0.453	0.000	0.000	0.000	0.000
65	A	69	PRO	0	0.042	-0.002	18.579	0.611	0.611	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.881	-0.930	18.627	-15.652	-15.652	0.000	0.000	0.000	0.000
67	A	71	GLN	0	0.053	0.018	16.765	0.236	0.236	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.037	-0.007	21.067	0.695	0.695	0.000	0.000	0.000	0.000
69	A	73	THR	0	-0.030	-0.040	23.989	0.570	0.570	0.000	0.000	0.000	0.000
70	A	74	GLU	-1	-0.949	-0.954	21.443	-14.035	-14.035	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.819	0.876	24.820	12.303	12.303	0.000	0.000	0.000	0.000
72	A	76	LEU	0	0.020	0.013	26.538	0.496	0.496	0.000	0.000	0.000	0.000
73	A	77	SER	0	-0.047	-0.042	28.184	0.496	0.496	0.000	0.000	0.000	0.000
74	A	78	GLY	0	-0.022	-0.011	30.384	0.297	0.297	0.000	0.000	0.000	0.000
75	A	79	CYS	0	-0.023	0.023	31.070	-0.050	-0.050	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.878	-0.933	28.425	-11.121	-11.121	0.000	0.000	0.000	0.000
77	A	81	GLY	0	-0.034	-0.041	31.318	0.233	0.233	0.000	0.000	0.000	0.000
78	A	82	SER	0	-0.075	-0.040	34.920	0.209	0.209	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.779	-0.879	35.455	-8.377	-8.377	0.000	0.000	0.000	0.000
80	A	84	PRO	0	0.038	0.027	33.660	-0.152	-0.152	0.000	0.000	0.000	0.000
81	A	85	LEU	0	0.005	-0.014	33.939	-0.196	-0.196	0.000	0.000	0.000	0.000
82	A	86	ARG	1	0.805	0.880	35.117	8.838	8.838	0.000	0.000	0.000	0.000
83	A	87	SER	0	0.027	-0.011	30.368	-0.061	-0.061	0.000	0.000	0.000	0.000
84	A	88	LEU	0	-0.024	-0.001	30.889	-0.312	-0.312	0.000	0.000	0.000	0.000
85	A	89	TYR	0	-0.014	-0.003	32.267	-0.191	-0.191	0.000	0.000	0.000	0.000
86	A	90	ASP	-1	-0.747	-0.852	30.936	-9.568	-9.568	0.000	0.000	0.000	0.000
87	A	91	LEU	0	-0.007	0.005	25.307	-0.291	-0.291	0.000	0.000	0.000	0.000
88	A	92	CYS	0	-0.069	-0.042	28.372	-0.258	-0.258	0.000	0.000	0.000	0.000
89	A	93	LEU	0	0.034	0.021	30.918	-0.056	-0.056	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.783	-0.852	25.964	-12.140	-12.140	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.045	-0.003	26.338	-0.407	-0.407	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.009	-0.012	27.409	-0.183	-0.183	0.000	0.000	0.000	0.000
93	A	97	GLN	0	0.053	0.024	29.051	-0.389	-0.389	0.000	0.000	0.000	0.000
94	A	98	SER	0	-0.060	-0.044	23.989	-0.175	-0.175	0.000	0.000	0.000	0.000
95	A	99	LEU	0	-0.061	-0.025	25.297	-0.527	-0.527	0.000	0.000	0.000	0.000
96	A	100	LEU	0	0.027	0.026	27.661	-0.119	-0.119	0.000	0.000	0.000	0.000
97	A	101	THR	0	0.010	0.000	25.008	-0.415	-0.415	0.000	0.000	0.000	0.000
98	A	102	GLN	0	0.012	0.008	20.244	-0.561	-0.561	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.820	-0.893	22.501	-12.593	-12.593	0.000	0.000	0.000	0.000
100	A	104	LYS	1	0.857	0.924	14.680	19.996	19.996	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.899	0.958	20.319	12.943	12.943	0.000	0.000	0.000	0.000
102	A	106	ARG	1	0.819	0.891	21.907	12.319	12.319	0.000	0.000	0.000	0.000
103	A	107	ARG	1	0.873	0.934	20.939	14.860	14.860	0.000	0.000	0.000	0.000
104	A	108	ILE	0	0.019	-0.001	18.095	0.384	0.384	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.006	-0.004	22.635	0.280	0.280	0.000	0.000	0.000	0.000
106	A	110	THR	0	0.028	-0.004	25.623	0.579	0.579	0.000	0.000	0.000	0.000
107	A	111	ILE	0	-0.047	-0.025	22.720	0.348	0.348	0.000	0.000	0.000	0.000
108	A	112	LEU	0	-0.055	-0.031	24.965	0.341	0.341	0.000	0.000	0.000	0.000
109	A	113	MET	0	-0.055	-0.008	27.036	0.406	0.406	0.000	0.000	0.000	0.000
110	A	114	GLN	0	0.001	0.001	30.160	0.151	0.151	0.000	0.000	0.000	0.000
111	A	115	ARG	1	0.819	0.921	28.284	10.769	10.769	0.000	0.000	0.000	0.000
112	A	116	CYS	0	-0.062	-0.019	27.643	-0.281	-0.281	0.000	0.000	0.000	0.000
113	A	117	GLU	-1	-0.798	-0.867	29.780	-9.097	-9.097	0.000	0.000	0.000	0.000
114	A	118	PHE	0	-0.021	-0.008	26.894	-0.140	-0.140	0.000	0.000	0.000	0.000
115	A	119	THR	0	0.021	0.001	31.709	0.223	0.223	0.000	0.000	0.000	0.000
116	A	120	GLU	-1	-0.801	-0.904	31.193	-9.877	-9.877	0.000	0.000	0.000	0.000
117	A	121	GLU	-1	-0.864	-0.912	28.220	-11.463	-11.463	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.009	-0.020	25.772	-0.638	-0.638	0.000	0.000	0.000	0.000
119	A	123	ARG	1	0.817	0.893	27.433	9.633	9.633	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.741	-0.849	20.762	-14.854	-14.854	0.000	0.000	0.000	0.000
121	A	125	ALA	0	-0.041	-0.022	23.359	-0.402	-0.402	0.000	0.000	0.000	0.000
122	A	126	GLN	0	0.012	0.008	24.372	-0.086	-0.086	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.844	-0.908	27.089	-10.638	-10.638	0.000	0.000	0.000	0.000
124	A	128	ARG	1	0.854	0.897	20.037	15.042	15.042	0.000	0.000	0.000	0.000
125	A	129	ASN	0	0.025	0.034	24.307	-0.725	-0.725	0.000	0.000	0.000	0.000
126	A	130	ASN	0	-0.004	-0.009	25.528	0.113	0.113	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.002	0.008	25.305	0.217	0.217	0.000	0.000	0.000	0.000
128	A	132	PHE	0	0.000	0.002	21.865	0.096	0.096	0.000	0.000	0.000	0.000
129	A	133	VAL	0	0.003	0.001	25.204	0.133	0.133	0.000	0.000	0.000	0.000
130	A	134	GLN	0	-0.063	-0.046	28.632	0.336	0.336	0.000	0.000	0.000	0.000
131	A	135	MET	0	0.037	0.019	24.469	0.027	0.027	0.000	0.000	0.000	0.000
132	A	136	PHE	0	0.034	0.016	26.953	0.167	0.167	0.000	0.000	0.000	0.000
133	A	137	ILE	0	-0.004	-0.004	28.509	0.333	0.333	0.000	0.000	0.000	0.000
134	A	138	GLU	-1	-0.858	-0.923	30.659	-9.867	-9.867	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.015	-0.004	26.110	0.224	0.224	0.000	0.000	0.000	0.000
136	A	140	CYS	0	-0.037	-0.007	30.675	0.264	0.264	0.000	0.000	0.000	0.000
137	A	141	GLU	-1	-0.853	-0.923	33.325	-8.197	-8.197	0.000	0.000	0.000	0.000
138	A	142	GLN	0	0.021	-0.002	31.281	0.399	0.399	0.000	0.000	0.000	0.000
139	A	143	LEU	0	0.005	0.009	32.665	0.216	0.216	0.000	0.000	0.000	0.000
140	A	144	PHE	0	0.036	-0.007	35.126	0.244	0.244	0.000	0.000	0.000	0.000
141	A	145	ALA	0	-0.053	-0.030	38.110	0.287	0.287	0.000	0.000	0.000	0.000
142	A	146	ARG	1	0.876	0.953	32.093	9.654	9.654	0.000	0.000	0.000	0.000
143	A	147	ASP	-1	-0.883	-0.943	39.776	-7.187	-7.187	0.000	0.000	0.000	0.000
144	A	148	GLU	-1	-0.899	-0.972	38.329	-8.053	-8.053	0.000	0.000	0.000	0.000
145	A	149	CYS	0	-0.085	-0.031	37.737	0.058	0.058	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.911	0.948	41.353	7.527	7.527	0.000	0.000	0.000	0.000
147	A	151	VAL	0	-0.043	-0.021	43.983	0.164	0.164	0.000	0.000	0.000	0.000
148	A	152	ARG	1	0.803	0.866	40.626	7.766	7.766	0.000	0.000	0.000	0.000
149	A	153	LEU	0	-0.006	0.029	41.623	0.021	0.021	0.000	0.000	0.000	0.000
150	A	154	HIS	0	0.001	0.012	45.527	0.321	0.321	0.000	0.000	0.000	0.000
151	A	155	PRO	0	-0.021	-0.028	48.545	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	156	GLY	0	-0.016	0.003	50.245	0.013	0.013	0.000	0.000	0.000	0.000
153	A	157	MET	0	-0.005	0.004	43.920	-0.052	-0.052	0.000	0.000	0.000	0.000
154	A	158	THR	0	-0.007	-0.005	44.662	-0.134	-0.134	0.000	0.000	0.000	0.000
155	A	159	PRO	0	0.060	0.027	39.684	-0.053	-0.053	0.000	0.000	0.000	0.000
156	A	160	ARG	1	0.965	1.011	39.490	7.228	7.228	0.000	0.000	0.000	0.000
157	A	161	ILE	0	-0.047	-0.017	40.106	-0.116	-0.116	0.000	0.000	0.000	0.000
158	A	162	ALA	0	0.035	0.020	40.395	-0.099	-0.099	0.000	0.000	0.000	0.000
159	A	163	SER	0	0.014	-0.008	35.532	-0.114	-0.114	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.806	0.887	35.846	8.491	8.491	0.000	0.000	0.000	0.000
161	A	165	ALA	0	-0.005	0.002	37.602	-0.065	-0.065	0.000	0.000	0.000	0.000
162	A	166	LEU	0	0.051	0.024	34.279	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	167	HIS	0	0.003	-0.004	30.338	0.120	0.120	0.000	0.000	0.000	0.000
164	A	168	ALA	0	0.005	-0.001	34.110	-0.163	-0.163	0.000	0.000	0.000	0.000
165	A	169	LEU	0	0.002	0.017	36.731	0.007	0.007	0.000	0.000	0.000	0.000
166	A	170	ILE	0	0.013	0.008	30.288	-0.056	-0.056	0.000	0.000	0.000	0.000
167	A	171	LEU	0	-0.026	-0.012	31.323	-0.203	-0.203	0.000	0.000	0.000	0.000
168	A	172	GLY	0	0.010	0.001	33.116	-0.056	-0.056	0.000	0.000	0.000	0.000
169	A	173	LEU	0	-0.001	-0.006	34.308	0.014	0.014	0.000	0.000	0.000	0.000
170	A	174	PHE	0	-0.002	-0.011	26.575	-0.231	-0.231	0.000	0.000	0.000	0.000
171	A	175	ASN	0	0.000	-0.017	31.996	0.192	0.192	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.809	-0.895	33.719	-8.154	-8.154	0.000	0.000	0.000	0.000
173	A	177	TRP	0	-0.006	0.004	30.263	-0.150	-0.150	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.058	-0.038	28.706	-0.104	-0.104	0.000	0.000	0.000	0.000
175	A	179	ARG	1	0.775	0.885	32.513	8.191	8.191	0.000	0.000	0.000	0.000
176	A	180	ASP	-1	-0.830	-0.894	35.755	-7.876	-7.876	0.000	0.000	0.000	0.000
177	A	181	PRO	0	0.046	0.025	33.850	0.123	0.123	0.000	0.000	0.000	0.000
178	A	182	ARG	1	0.744	0.829	35.962	7.802	7.802	0.000	0.000	0.000	0.000
179	A	183	LEU	0	-0.083	-0.024	38.698	0.212	0.212	0.000	0.000	0.000	0.000
180	A	184	PHE	0	0.000	-0.002	34.913	0.169	0.169	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.749	-0.854	35.291	-9.351	-9.351	0.000	0.000	0.000	0.000
182	A	186	PRO	0	-0.088	-0.056	31.736	0.042	0.042	0.000	0.000	0.000	0.000
183	A	187	ASP	-1	-0.940	-0.969	32.243	-10.019	-10.019	0.000	0.000	0.000	0.000
184	A	188	THR	0	-0.040	-0.048	33.658	0.133	0.133	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.809	-0.903	37.323	-7.842	-7.842	0.000	0.000	0.000	0.000
186	A	190	ALA	0	-0.035	-0.020	34.227	0.124	0.124	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.862	-0.936	36.278	-8.383	-8.383	0.000	0.000	0.000	0.000
188	A	192	HIS	0	-0.044	-0.027	37.836	0.274	0.274	0.000	0.000	0.000	0.000
189	A	193	LEU	0	-0.028	-0.010	37.766	0.181	0.181	0.000	0.000	0.000	0.000
190	A	194	LEU	0	-0.019	-0.001	33.795	0.044	0.044	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.762	-0.850	38.416	-7.391	-7.391	0.000	0.000	0.000	0.000
192	A	196	PRO	0	-0.033	-0.018	41.394	0.127	0.127	0.000	0.000	0.000	0.000
193	A	197	MET	0	-0.020	0.006	38.842	0.166	0.166	0.000	0.000	0.000	0.000
194	A	198	PHE	0	0.014	0.002	35.057	0.073	0.073	0.000	0.000	0.000	0.000
195	A	199	ARG	1	0.875	0.916	41.135	7.055	7.055	0.000	0.000	0.000	0.000
196	A	200	GLY	0	-0.004	0.008	44.495	0.182	0.182	0.000	0.000	0.000	0.000
197	A	201	LEU	0	-0.065	-0.028	39.921	0.084	0.084	0.000	0.000	0.000	0.000
198	A	202	VAL	0	-0.037	-0.026	41.340	0.068	0.068	0.000	0.000	0.000	0.000
199	A	203	ARG	1	0.832	0.912	44.629	6.586	6.586	0.000	0.000	0.000	0.000
200	A	204	ASP	-1	-0.815	-0.866	44.866	-7.071	-7.071	0.000	0.000	0.000	0.000
201	A	205	TRP	0	-0.106	-0.079	37.915	-0.030	-0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)