FMO DATABASE

FMODB ID: 82G3Y

Calculation Name: 1LT4-A-Xray372

Preferred Name:

Target Type:

Ligand Name: beta-d-glucopyranose

ligand 3-letter code: BGC

PDB ID: 1LT4

Chain ID: A

ChEMBL ID:

UniProt ID: P06717

Base Structure: X-ray

Registration Date: 2023-03-13

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	225
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2898563.775768
FMO2-HF: Nuclear repulsion	2806600.846539
FMO2-HF: Total energy	-91962.929229
FMO2-MP2: Total energy	-92233.776074

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:4:ARG)

Summations of interaction energy for fragment #1(A:4: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.
-44.419	-33.376	24.017	-12.945	-22.113	-0.107

Interaction energy analysis for fragmet #1(A:4:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.936

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	6	TYR	0	-0.002	-0.004	2.800	-5.508	-1.670	0.234	-1.779	-2.294	0.000
4	A	7	ARG	1	0.796	0.860	5.895	21.907	21.907	0.000	0.000	0.000	0.000
5	A	8	ALA	0	-0.011	0.013	9.445	-0.330	-0.330	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.773	-0.869	12.478	-17.335	-17.335	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.043	0.017	14.932	-0.309	-0.309	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.819	0.915	16.342	17.011	17.011	0.000	0.000	0.000	0.000
9	A	12	PRO	0	0.007	0.026	16.227	-1.255	-1.255	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.033	0.001	13.724	0.078	0.078	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.801	-0.886	15.224	-15.292	-15.292	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.871	-0.944	18.389	-14.240	-14.240	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.018	0.009	12.412	-0.097	-0.097	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.815	0.894	15.720	18.116	18.116	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.827	0.890	16.574	14.141	14.141	0.000	0.000	0.000	0.000
16	A	19	SER	0	0.014	0.011	17.499	0.602	0.602	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.023	0.017	16.847	0.079	0.079	0.000	0.000	0.000	0.000
18	A	21	GLY	0	-0.009	-0.029	13.147	-1.398	-1.398	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.051	-0.018	9.928	1.016	1.016	0.000	0.000	0.000	0.000
20	A	23	MET	0	0.001	0.042	13.768	-0.353	-0.353	0.000	0.000	0.000	0.000
21	A	24	PRO	0	0.057	0.010	17.080	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.812	0.893	18.979	11.823	11.823	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.018	0.012	22.274	0.393	0.393	0.000	0.000	0.000	0.000
24	A	27	HIS	0	-0.040	-0.011	20.525	0.594	0.594	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.051	-0.038	21.491	-0.520	-0.520	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.887	-0.941	20.856	-13.291	-13.291	0.000	0.000	0.000	0.000
27	A	30	TYR	0	0.016	-0.011	15.603	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	31	PHE	0	-0.040	-0.046	17.468	0.151	0.151	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.727	-0.827	22.090	-11.079	-11.079	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.805	0.872	22.403	12.973	12.973	0.000	0.000	0.000	0.000
31	A	34	GLY	0	-0.002	0.020	27.270	0.291	0.291	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.037	-0.040	26.867	0.455	0.455	0.000	0.000	0.000	0.000
33	A	36	GLN	0	-0.054	-0.020	23.951	-0.539	-0.539	0.000	0.000	0.000	0.000
34	A	37	MET	0	-0.005	0.028	19.848	0.145	0.145	0.000	0.000	0.000	0.000
35	A	38	ASN	0	0.027	0.010	25.582	0.104	0.104	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.050	-0.032	20.411	-0.637	-0.637	0.000	0.000	0.000	0.000
37	A	40	ASN	0	0.027	0.002	22.457	-0.133	-0.133	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.017	0.018	16.903	-0.280	-0.280	0.000	0.000	0.000	0.000
39	A	42	TYR	0	0.051	0.024	20.486	-0.230	-0.230	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.813	-0.885	23.284	-10.845	-10.845	0.000	0.000	0.000	0.000
41	A	44	HIS	0	-0.041	-0.017	16.790	-0.760	-0.760	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.010	-0.009	19.490	-0.163	-0.163	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.812	0.888	20.467	10.798	10.798	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.028	0.024	23.726	0.186	0.186	0.000	0.000	0.000	0.000
45	A	48	THR	0	0.000	-0.004	22.050	-0.577	-0.577	0.000	0.000	0.000	0.000
46	A	49	GLN	0	0.010	-0.009	20.933	-0.332	-0.332	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.034	0.018	22.553	-0.079	-0.079	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.027	0.013	22.392	0.128	0.128	0.000	0.000	0.000	0.000
49	A	52	PHE	0	0.002	-0.004	18.667	-0.377	-0.377	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.021	0.017	13.650	0.412	0.412	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.821	0.888	16.779	14.716	14.716	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.073	-0.047	16.181	-1.020	-1.020	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.708	-0.828	18.196	-12.046	-12.046	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.852	-0.918	20.455	-12.303	-12.303	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.049	0.025	20.586	-0.186	-0.186	0.000	0.000	0.000	0.000
56	A	59	TYR	0	0.013	0.005	15.373	-0.986	-0.986	0.000	0.000	0.000	0.000
57	A	60	VAL	0	-0.057	-0.025	12.505	0.358	0.358	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.024	-0.018	12.303	-1.993	-1.993	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.076	-0.047	7.840	-1.761	-1.761	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.845	0.903	8.539	19.557	19.557	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.093	0.034	6.815	-3.724	-3.724	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.010	-0.010	6.279	-1.214	-1.214	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.034	0.027	6.725	1.500	1.500	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.906	0.941	8.245	19.492	19.492	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.043	0.018	10.682	1.500	1.500	0.000	0.000	0.000	0.000
66	A	69	ALA	0	-0.009	-0.002	9.044	1.001	1.001	0.000	0.000	0.000	0.000
67	A	70	HIS	0	0.026	0.012	11.066	0.656	0.656	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.015	-0.001	13.563	0.953	0.953	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.019	0.009	14.144	0.822	0.822	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.042	0.006	14.931	0.599	0.599	0.000	0.000	0.000	0.000
71	A	74	GLN	0	0.011	0.010	16.326	0.282	0.282	0.000	0.000	0.000	0.000
72	A	75	SER	0	-0.003	0.006	18.965	0.759	0.759	0.000	0.000	0.000	0.000
73	A	76	ILE	0	-0.046	-0.014	17.915	0.506	0.506	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.051	-0.027	16.690	0.275	0.275	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.006	0.002	20.695	0.004	0.004	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.020	0.020	23.001	0.241	0.241	0.000	0.000	0.000	0.000
77	A	80	TYR	0	-0.028	-0.011	21.044	0.210	0.210	0.000	0.000	0.000	0.000
78	A	81	SER	0	0.030	0.005	22.083	-0.322	-0.322	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.083	-0.049	19.105	-0.174	-0.174	0.000	0.000	0.000	0.000
80	A	83	TYR	0	-0.006	-0.002	14.658	-0.160	-0.160	0.000	0.000	0.000	0.000
81	A	84	TYR	0	0.016	0.006	13.078	-0.266	-0.266	0.000	0.000	0.000	0.000
82	A	85	ILE	0	-0.010	-0.001	8.237	0.215	0.215	0.000	0.000	0.000	0.000
83	A	86	TYR	0	-0.008	-0.026	8.228	-1.891	-1.891	0.000	0.000	0.000	0.000
84	A	87	VAL	0	-0.004	-0.006	2.481	-1.924	-1.013	0.761	-0.322	-1.350	0.000
85	A	88	ILE	0	-0.021	-0.018	3.547	-2.369	-1.395	0.030	-0.294	-0.709	-0.002
86	A	89	ALA	0	-0.014	-0.010	2.149	-15.092	-12.238	5.899	-3.891	-4.862	-0.026
87	A	90	THR	0	-0.016	-0.003	2.342	5.562	5.701	0.649	0.565	-1.352	-0.003
88	A	91	ALA	0	-0.002	-0.007	4.892	-0.900	-0.805	-0.001	-0.005	-0.088	0.000
89	A	92	PRO	0	0.055	0.034	8.593	0.762	0.762	0.000	0.000	0.000	0.000
90	A	93	ASN	0	0.063	0.038	10.274	0.084	0.084	0.000	0.000	0.000	0.000
91	A	94	MET	0	-0.068	-0.012	6.581	1.264	1.264	0.000	0.000	0.000	0.000
92	A	95	PHE	0	0.098	0.047	10.639	0.063	0.063	0.000	0.000	0.000	0.000
93	A	96	ASN	0	-0.054	-0.045	11.201	-0.287	-0.287	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.023	0.006	12.499	0.959	0.959	0.000	0.000	0.000	0.000
95	A	98	ASN	0	-0.013	-0.011	15.159	1.267	1.267	0.000	0.000	0.000	0.000
96	A	99	ASP	-1	-0.841	-0.908	13.388	-17.204	-17.204	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.010	0.009	16.026	0.574	0.574	0.000	0.000	0.000	0.000
98	A	101	LEU	0	0.007	0.011	18.534	0.662	0.662	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.055	0.035	20.038	0.638	0.638	0.000	0.000	0.000	0.000
100	A	103	VAL	0	-0.049	-0.039	21.667	-0.205	-0.205	0.000	0.000	0.000	0.000
101	A	104	TYR	0	-0.072	-0.057	23.975	0.388	0.388	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.004	-0.017	18.713	-0.121	-0.121	0.000	0.000	0.000	0.000
103	A	106	PRO	0	-0.006	-0.009	21.307	0.220	0.220	0.000	0.000	0.000	0.000
104	A	107	HIS	1	0.805	0.910	19.717	12.966	12.966	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.065	0.051	18.839	-0.757	-0.757	0.000	0.000	0.000	0.000
106	A	109	TYR	0	0.032	-0.010	17.631	-0.637	-0.637	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.859	-0.908	16.766	-14.582	-14.582	0.000	0.000	0.000	0.000
108	A	111	GLN	0	-0.083	-0.032	12.794	-1.502	-1.502	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.751	-0.807	12.017	-18.499	-18.499	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.019	0.009	7.853	0.366	0.366	0.000	0.000	0.000	0.000
111	A	114	SER	0	0.002	-0.003	10.238	-1.613	-1.613	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.025	-0.020	10.544	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	116	LEU	0	0.042	0.026	12.270	0.931	0.931	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.013	-0.010	15.679	-0.506	-0.506	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.000	-0.005	14.446	0.408	0.408	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.056	-0.025	8.504	-1.179	-1.179	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.025	0.022	11.152	0.535	0.535	0.000	0.000	0.000	0.000
118	A	121	TYR	0	0.065	0.010	10.334	-2.776	-2.776	0.000	0.000	0.000	0.000
119	A	122	SER	0	0.006	-0.001	10.050	-1.561	-1.561	0.000	0.000	0.000	0.000
120	A	123	GLN	0	-0.042	-0.017	6.758	0.327	0.327	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.026	0.000	5.648	-6.881	-6.881	0.000	0.000	0.000	0.000
122	A	125	TYR	0	0.034	0.008	2.239	-8.134	-6.341	7.723	-3.211	-6.305	-0.033
123	A	126	GLY	0	0.011	-0.007	4.616	3.436	3.536	-0.001	-0.011	-0.088	0.000
124	A	127	TRP	0	0.007	0.005	7.062	-0.884	-0.884	0.000	0.000	0.000	0.000
125	A	128	TYR	0	0.005	0.021	6.960	-0.701	-0.701	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.905	0.944	11.607	15.295	15.295	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.015	0.001	14.199	-0.386	-0.386	0.000	0.000	0.000	0.000
128	A	131	ASN	0	0.036	0.034	16.707	0.475	0.475	0.000	0.000	0.000	0.000
129	A	132	PHE	0	0.039	-0.006	20.396	0.110	0.110	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.042	0.034	19.562	0.364	0.364	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.006	0.001	18.831	-0.456	-0.456	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.067	-0.042	12.043	-0.242	-0.242	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.770	-0.850	15.583	-16.082	-16.082	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.900	-0.963	13.127	-17.881	-17.881	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.793	0.858	12.310	16.101	16.101	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.046	-0.016	5.532	-0.588	-0.588	0.000	0.000	0.000	0.000
137	A	140	HIS	0	-0.010	0.005	10.197	1.272	1.272	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.931	0.951	6.208	30.182	30.182	0.000	0.000	0.000	0.000
139	A	142	ASN	0	0.002	0.009	7.338	5.810	5.810	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.958	0.967	8.324	16.621	16.621	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.815	-0.895	10.583	-19.447	-19.447	0.000	0.000	0.000	0.000
142	A	145	TYR	0	-0.047	-0.028	1.909	-18.203	-19.251	8.722	-3.396	-4.279	-0.039
143	A	146	ARG	1	0.799	0.864	7.268	22.784	22.784	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.786	-0.861	3.727	-53.649	-53.061	0.000	-0.314	-0.274	-0.002
145	A	148	ARG	1	0.932	0.954	5.519	20.045	20.045	0.000	0.000	0.000	0.000
146	A	149	TYR	0	-0.010	0.010	8.083	2.387	2.387	0.000	0.000	0.000	0.000
147	A	150	TYR	0	0.033	-0.019	3.924	0.745	0.918	0.000	-0.021	-0.151	0.000
148	A	151	ARG	1	0.826	0.916	3.678	25.323	25.899	0.002	-0.265	-0.313	-0.002
149	A	152	ASN	0	-0.028	-0.014	4.633	1.237	1.287	-0.001	-0.001	-0.048	0.000
150	A	153	LEU	0	-0.022	0.010	5.863	4.514	4.514	0.000	0.000	0.000	0.000
151	A	154	ASN	0	0.045	0.013	6.261	-5.921	-5.921	0.000	0.000	0.000	0.000
152	A	155	ILE	0	-0.018	-0.017	5.744	0.312	0.312	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.007	0.025	8.900	0.796	0.796	0.000	0.000	0.000	0.000
154	A	157	PRO	0	0.012	0.009	12.717	-0.161	-0.161	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.033	-0.004	14.728	0.388	0.388	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.919	-0.960	16.833	-13.252	-13.252	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.847	-0.910	17.584	-14.391	-14.391	0.000	0.000	0.000	0.000
158	A	161	GLY	0	-0.020	-0.012	17.974	0.015	0.015	0.000	0.000	0.000	0.000
159	A	162	TYR	0	-0.029	-0.016	18.780	0.425	0.425	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.876	0.929	20.281	14.186	14.186	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.085	-0.040	19.057	0.161	0.161	0.000	0.000	0.000	0.000
162	A	165	ALA	0	-0.022	-0.004	21.517	-0.220	-0.220	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.044	0.008	22.512	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	167	PHE	0	-0.011	-0.001	24.009	0.124	0.124	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.053	0.040	27.855	0.057	0.057	0.000	0.000	0.000	0.000
166	A	169	PRO	0	0.065	0.011	31.526	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.907	-0.952	33.983	-8.347	-8.347	0.000	0.000	0.000	0.000
168	A	171	HIS	0	0.002	0.006	28.164	0.229	0.229	0.000	0.000	0.000	0.000
169	A	172	GLN	0	0.035	0.028	31.349	-0.085	-0.085	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.066	0.021	27.420	0.086	0.086	0.000	0.000	0.000	0.000
171	A	174	TRP	0	-0.063	-0.032	25.888	-0.129	-0.129	0.000	0.000	0.000	0.000
172	A	175	ARG	1	0.759	0.860	30.939	8.813	8.813	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.856	-0.891	29.519	-9.269	-9.269	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.837	-0.892	28.049	-9.939	-9.939	0.000	0.000	0.000	0.000
175	A	178	PRO	0	0.003	0.000	23.113	-0.055	-0.055	0.000	0.000	0.000	0.000
176	A	179	TRP	0	-0.045	-0.045	22.633	0.089	0.089	0.000	0.000	0.000	0.000
177	A	180	ILE	0	-0.004	0.009	26.847	0.049	0.049	0.000	0.000	0.000	0.000
178	A	181	HIS	0	-0.096	-0.059	27.989	0.210	0.210	0.000	0.000	0.000	0.000
179	A	182	HIS	0	-0.093	-0.061	24.598	-0.395	-0.395	0.000	0.000	0.000	0.000
180	A	183	ALA	0	0.010	0.011	27.219	-0.296	-0.296	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.006	0.004	27.369	0.179	0.179	0.000	0.000	0.000	0.000
182	A	185	GLN	0	-0.010	-0.012	30.103	0.467	0.467	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.007	-0.002	33.786	0.131	0.131	0.000	0.000	0.000	0.000
184	A	187	CYS	0	-0.118	-0.016	31.145	-0.188	-0.188	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.012	0.011	33.333	0.113	0.113	0.000	0.000	0.000	0.000
186	A	196	GLY	0	0.019	-0.005	38.678	0.064	0.064	0.000	0.000	0.000	0.000
187	A	197	ASP	-1	-0.851	-0.924	35.162	-8.960	-8.960	0.000	0.000	0.000	0.000
188	A	198	THR	0	0.027	0.016	34.592	-0.161	-0.161	0.000	0.000	0.000	0.000
189	A	200	ASN	0	-0.053	-0.038	30.399	-0.710	-0.710	0.000	0.000	0.000	0.000
190	A	201	GLU	-1	-0.887	-0.945	29.855	-9.107	-9.107	0.000	0.000	0.000	0.000
191	A	202	GLU	-1	-0.810	-0.910	30.387	-10.327	-10.327	0.000	0.000	0.000	0.000
192	A	203	THR	0	-0.020	0.002	25.363	-0.488	-0.488	0.000	0.000	0.000	0.000
193	A	204	GLN	0	0.028	0.018	25.536	-0.854	-0.854	0.000	0.000	0.000	0.000
194	A	205	ASN	0	-0.060	-0.024	26.104	-0.563	-0.563	0.000	0.000	0.000	0.000
195	A	206	LEU	0	0.022	0.008	25.207	-0.467	-0.467	0.000	0.000	0.000	0.000
196	A	207	SER	0	-0.006	-0.018	21.758	-0.785	-0.785	0.000	0.000	0.000	0.000
197	A	208	THR	0	-0.052	-0.040	21.674	-0.706	-0.706	0.000	0.000	0.000	0.000
198	A	209	ILE	0	-0.021	-0.011	23.279	-0.499	-0.499	0.000	0.000	0.000	0.000
199	A	210	TYR	0	0.020	0.003	15.273	-0.109	-0.109	0.000	0.000	0.000	0.000
200	A	211	LEU	0	0.002	0.015	17.752	-0.970	-0.970	0.000	0.000	0.000	0.000
201	A	212	ARG	1	0.837	0.900	19.738	11.556	11.556	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.815	-0.895	19.958	-14.737	-14.737	0.000	0.000	0.000	0.000
203	A	214	TYR	0	-0.024	-0.026	10.693	-0.707	-0.707	0.000	0.000	0.000	0.000
204	A	215	GLN	0	0.030	0.011	16.326	0.019	0.019	0.000	0.000	0.000	0.000
205	A	216	SER	0	-0.012	0.004	18.361	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	217	LYS	1	0.822	0.893	15.020	16.409	16.409	0.000	0.000	0.000	0.000
207	A	218	VAL	0	0.010	0.006	12.902	-0.564	-0.564	0.000	0.000	0.000	0.000
208	A	219	LYS	1	0.921	0.975	15.005	13.913	13.913	0.000	0.000	0.000	0.000
209	A	220	ARG	1	0.956	0.978	17.692	15.194	15.194	0.000	0.000	0.000	0.000
210	A	221	GLN	0	-0.018	0.020	11.975	-0.376	-0.376	0.000	0.000	0.000	0.000
211	A	222	ILE	0	0.003	-0.012	13.603	0.456	0.456	0.000	0.000	0.000	0.000
212	A	223	PHE	0	0.008	-0.008	16.020	0.591	0.591	0.000	0.000	0.000	0.000
213	A	224	SER	0	-0.019	-0.014	17.948	1.048	1.048	0.000	0.000	0.000	0.000
214	A	225	ASP	-1	-0.852	-0.888	15.952	-18.355	-18.355	0.000	0.000	0.000	0.000
215	A	226	TYR	0	-0.047	-0.029	19.106	0.284	0.284	0.000	0.000	0.000	0.000
216	A	227	GLN	0	-0.040	-0.014	22.581	0.610	0.610	0.000	0.000	0.000	0.000
217	A	228	SER	0	-0.033	-0.017	24.498	-0.201	-0.201	0.000	0.000	0.000	0.000
218	A	229	GLU	-1	-0.899	-0.933	26.623	-10.863	-10.863	0.000	0.000	0.000	0.000
219	A	230	VAL	0	-0.040	-0.032	29.234	0.190	0.190	0.000	0.000	0.000	0.000
220	A	231	ASP	-1	-0.843	-0.917	33.044	-8.171	-8.171	0.000	0.000	0.000	0.000
221	A	232	ILE	0	0.000	-0.016	34.661	0.189	0.189	0.000	0.000	0.000	0.000
222	A	233	TYR	0	-0.001	-0.004	37.840	0.249	0.249	0.000	0.000	0.000	0.000
223	A	234	ASN	0	-0.040	-0.019	39.169	0.336	0.336	0.000	0.000	0.000	0.000
224	A	235	ARG	1	0.916	0.968	35.372	8.545	8.545	0.000	0.000	0.000	0.000
225	A	236	ILE	0	-0.034	0.004	40.735	0.131	0.131	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ARG)