FMO DATABASE

FMODB ID: VQ961

Calculation Name: 1ES9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ES9

Chain ID: A

ChEMBL ID:

UniProt ID: Q29460

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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2594782.860166
FMO2-HF: Nuclear repulsion	2511769.894968
FMO2-HF: Total energy	-83012.965198
FMO2-MP2: Total energy	-83258.560574

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:GLU)

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

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.
-165.374	-168.262	28.463	-13.903	-11.672	0.159

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.793 / q_NPA : -0.896

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	PRO	0	-0.008	0.000	3.626	3.401	5.321	0.018	-0.785	-1.154	0.002
4	A	8	ALA	0	-0.036	-0.010	5.115	-1.586	-1.459	-0.001	-0.004	-0.121	0.000
5	A	9	SER	0	0.006	-0.010	5.531	-4.141	-4.141	0.000	0.000	0.000	0.000
6	A	10	LYS	1	0.848	0.941	1.772	-142.555	-147.494	28.447	-13.093	-10.415	0.157
7	A	11	PRO	0	-0.011	0.012	4.637	-3.870	-3.866	-0.001	-0.021	0.018	0.000
8	A	12	THR	0	-0.036	-0.035	7.479	3.018	3.018	0.000	0.000	0.000	0.000
9	A	13	PRO	0	0.022	0.017	9.693	-1.907	-1.907	0.000	0.000	0.000	0.000
10	A	14	VAL	0	-0.017	-0.009	12.881	1.538	1.538	0.000	0.000	0.000	0.000
11	A	15	GLN	0	-0.025	-0.008	14.882	0.294	0.294	0.000	0.000	0.000	0.000
12	A	16	ASP	-1	-0.766	-0.884	16.458	13.478	13.478	0.000	0.000	0.000	0.000
13	A	17	VAL	0	-0.030	-0.021	18.798	0.211	0.211	0.000	0.000	0.000	0.000
14	A	18	GLN	0	-0.056	-0.028	21.578	-0.464	-0.464	0.000	0.000	0.000	0.000
15	A	19	GLY	0	0.019	0.017	24.650	-0.486	-0.486	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.801	-0.885	25.582	12.035	12.035	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.016	0.010	23.128	-0.162	-0.162	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.788	0.872	23.828	-12.532	-12.532	0.000	0.000	0.000	0.000
19	A	23	TRP	0	-0.020	-0.021	15.572	0.114	0.114	0.000	0.000	0.000	0.000
20	A	24	MET	0	0.022	0.013	16.848	0.214	0.214	0.000	0.000	0.000	0.000
21	A	25	SER	0	-0.016	-0.009	21.166	-0.309	-0.309	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.046	-0.014	23.207	-0.395	-0.395	0.000	0.000	0.000	0.000
23	A	27	HIS	1	0.803	0.901	18.844	-16.700	-16.700	0.000	0.000	0.000	0.000
24	A	28	HIS	0	0.047	0.001	20.464	-0.059	-0.059	0.000	0.000	0.000	0.000
25	A	29	ARG	1	0.857	0.926	23.842	-11.506	-11.506	0.000	0.000	0.000	0.000
26	A	30	PHE	0	-0.007	0.004	22.175	-0.486	-0.486	0.000	0.000	0.000	0.000
27	A	31	VAL	0	0.016	0.016	21.463	-0.146	-0.146	0.000	0.000	0.000	0.000
28	A	32	ALA	0	-0.008	0.000	24.336	-0.307	-0.307	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.859	-0.940	27.686	10.393	10.393	0.000	0.000	0.000	0.000
30	A	34	SER	0	-0.044	-0.052	24.299	-0.366	-0.366	0.000	0.000	0.000	0.000
31	A	35	LYS	1	0.802	0.884	27.226	-10.458	-10.458	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.852	-0.896	28.859	9.695	9.695	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.812	0.908	31.370	-10.135	-10.135	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.784	-0.898	31.177	10.465	10.465	0.000	0.000	0.000	0.000
35	A	39	PRO	0	-0.054	0.004	28.657	-0.271	-0.271	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.756	-0.856	30.965	9.214	9.214	0.000	0.000	0.000	0.000
37	A	41	VAL	0	-0.042	-0.029	28.686	0.242	0.242	0.000	0.000	0.000	0.000
38	A	42	VAL	0	0.013	0.013	24.162	-0.109	-0.109	0.000	0.000	0.000	0.000
39	A	43	PHE	0	0.014	0.005	25.085	0.338	0.338	0.000	0.000	0.000	0.000
40	A	44	ILE	0	0.011	0.001	18.950	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.052	-0.005	19.529	0.109	0.109	0.000	0.000	0.000	0.000
42	A	46	ASP	-1	-0.812	-0.910	19.332	14.603	14.603	0.000	0.000	0.000	0.000
43	A	47	SER	0	0.017	-0.002	21.079	-0.664	-0.664	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.024	-0.004	23.921	-0.589	-0.589	0.000	0.000	0.000	0.000
45	A	49	VAL	0	0.024	0.036	23.202	-0.514	-0.514	0.000	0.000	0.000	0.000
46	A	50	GLN	0	0.036	0.028	25.182	-0.262	-0.262	0.000	0.000	0.000	0.000
47	A	51	LEU	0	-0.011	-0.009	26.886	-0.413	-0.413	0.000	0.000	0.000	0.000
48	A	52	MET	0	-0.009	0.020	28.281	-0.465	-0.465	0.000	0.000	0.000	0.000
49	A	53	HIS	0	0.012	0.002	30.533	-0.271	-0.271	0.000	0.000	0.000	0.000
50	A	54	GLN	0	-0.083	-0.040	32.286	-0.408	-0.408	0.000	0.000	0.000	0.000
51	A	55	CYS	0	-0.046	-0.015	33.291	-0.389	-0.389	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.723	-0.835	33.823	8.375	8.375	0.000	0.000	0.000	0.000
53	A	57	ILE	0	-0.049	-0.019	35.591	0.021	0.021	0.000	0.000	0.000	0.000
54	A	58	TRP	0	0.057	0.007	29.630	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.795	0.868	35.818	-7.490	-7.490	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.737	-0.847	39.082	7.412	7.412	0.000	0.000	0.000	0.000
57	A	61	LEU	0	-0.066	-0.012	35.810	-0.099	-0.099	0.000	0.000	0.000	0.000
58	A	62	PHE	0	0.035	-0.018	32.806	0.019	0.019	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.017	-0.007	34.925	0.136	0.136	0.000	0.000	0.000	0.000
60	A	64	PRO	0	-0.019	-0.010	36.845	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.057	-0.016	34.536	-0.070	-0.070	0.000	0.000	0.000	0.000
62	A	66	HIS	0	0.014	0.006	34.338	0.342	0.342	0.000	0.000	0.000	0.000
63	A	67	ALA	0	0.011	0.015	30.808	0.270	0.270	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.012	0.014	28.171	-0.161	-0.161	0.000	0.000	0.000	0.000
65	A	69	ASN	0	-0.069	-0.055	27.115	0.564	0.564	0.000	0.000	0.000	0.000
66	A	70	PHE	0	0.023	0.014	22.604	-0.154	-0.154	0.000	0.000	0.000	0.000
67	A	71	GLY	0	0.031	0.011	22.305	0.825	0.825	0.000	0.000	0.000	0.000
68	A	72	ILE	0	-0.027	-0.019	19.910	-0.501	-0.501	0.000	0.000	0.000	0.000
69	A	73	GLY	0	-0.015	-0.022	21.267	0.504	0.504	0.000	0.000	0.000	0.000
70	A	74	GLY	0	-0.003	0.000	20.058	0.006	0.006	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.769	-0.859	16.758	18.809	18.809	0.000	0.000	0.000	0.000
72	A	76	SER	0	-0.019	-0.013	12.641	-0.726	-0.726	0.000	0.000	0.000	0.000
73	A	77	THR	0	-0.033	-0.040	10.253	-0.249	-0.249	0.000	0.000	0.000	0.000
74	A	78	GLN	0	0.075	0.032	8.326	-1.436	-1.436	0.000	0.000	0.000	0.000
75	A	79	HIS	0	0.031	0.024	10.194	-0.073	-0.073	0.000	0.000	0.000	0.000
76	A	80	VAL	0	0.050	0.018	13.319	-0.553	-0.553	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.036	-0.009	8.787	-0.730	-0.730	0.000	0.000	0.000	0.000
78	A	82	TRP	0	0.069	0.032	10.423	-1.843	-1.843	0.000	0.000	0.000	0.000
79	A	83	ARG	1	0.716	0.841	12.382	-17.596	-17.596	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.021	-0.012	15.659	-1.183	-1.183	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.852	-0.936	10.491	28.366	28.366	0.000	0.000	0.000	0.000
82	A	86	ASN	0	-0.105	-0.049	12.706	-1.232	-1.232	0.000	0.000	0.000	0.000
83	A	87	GLY	0	0.048	0.003	16.599	-0.793	-0.793	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-0.750	-0.860	19.404	15.122	15.122	0.000	0.000	0.000	0.000
85	A	89	LEU	0	0.002	0.010	18.440	-0.700	-0.700	0.000	0.000	0.000	0.000
86	A	90	GLU	-1	-0.798	-0.866	20.999	14.079	14.079	0.000	0.000	0.000	0.000
87	A	91	HIS	0	-0.037	-0.017	23.617	-0.503	-0.503	0.000	0.000	0.000	0.000
88	A	92	ILE	0	-0.011	0.024	24.528	-0.370	-0.370	0.000	0.000	0.000	0.000
89	A	93	ARG	1	0.893	0.955	27.114	-10.121	-10.121	0.000	0.000	0.000	0.000
90	A	94	PRO	0	0.012	0.037	26.246	-0.315	-0.315	0.000	0.000	0.000	0.000
91	A	95	LYS	1	0.815	0.869	28.414	-8.923	-8.923	0.000	0.000	0.000	0.000
92	A	96	ILE	0	-0.060	-0.024	27.264	0.082	0.082	0.000	0.000	0.000	0.000
93	A	97	VAL	0	0.038	0.028	21.378	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	98	VAL	0	-0.034	-0.018	24.378	-0.093	-0.093	0.000	0.000	0.000	0.000
95	A	99	VAL	0	0.022	0.012	17.816	0.268	0.268	0.000	0.000	0.000	0.000
96	A	100	TRP	0	-0.049	-0.040	20.703	-0.464	-0.464	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.053	0.024	15.905	-0.047	-0.047	0.000	0.000	0.000	0.000
98	A	102	GLY	0	0.040	0.006	15.228	0.194	0.194	0.000	0.000	0.000	0.000
99	A	103	THR	0	0.008	0.016	16.300	0.241	0.241	0.000	0.000	0.000	0.000
100	A	104	ASN	0	-0.028	-0.027	17.203	-0.763	-0.763	0.000	0.000	0.000	0.000
101	A	105	ASN	0	0.026	0.029	11.119	-0.897	-0.897	0.000	0.000	0.000	0.000
102	A	106	HIS	0	-0.013	-0.024	14.315	-0.305	-0.305	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.045	0.024	12.893	0.655	0.655	0.000	0.000	0.000	0.000
104	A	108	HIS	0	0.007	0.023	8.990	0.084	0.084	0.000	0.000	0.000	0.000
105	A	109	THR	0	0.054	0.023	11.134	-1.364	-1.364	0.000	0.000	0.000	0.000
106	A	110	ALA	0	0.063	0.021	12.788	0.670	0.670	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.777	-0.883	11.928	17.496	17.496	0.000	0.000	0.000	0.000
108	A	112	GLN	0	0.013	0.017	6.660	-0.693	-0.693	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.024	0.017	9.718	1.207	1.207	0.000	0.000	0.000	0.000
110	A	114	THR	0	0.023	-0.001	12.139	-0.404	-0.404	0.000	0.000	0.000	0.000
111	A	115	GLY	0	-0.026	-0.010	9.269	-0.460	-0.460	0.000	0.000	0.000	0.000
112	A	116	GLY	0	-0.004	-0.002	9.538	0.943	0.943	0.000	0.000	0.000	0.000
113	A	117	ILE	0	0.010	-0.008	10.314	-0.405	-0.405	0.000	0.000	0.000	0.000
114	A	118	LYS	1	0.933	0.959	12.458	-19.644	-19.644	0.000	0.000	0.000	0.000
115	A	119	ALA	0	0.003	0.014	9.555	-0.589	-0.589	0.000	0.000	0.000	0.000
116	A	120	ILE	0	0.005	0.007	11.657	-0.653	-0.653	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.021	-0.015	14.429	-0.928	-0.928	0.000	0.000	0.000	0.000
118	A	122	GLN	0	-0.035	-0.023	13.950	-1.502	-1.502	0.000	0.000	0.000	0.000
119	A	123	LEU	0	0.041	0.021	13.485	-0.701	-0.701	0.000	0.000	0.000	0.000
120	A	124	VAL	0	-0.020	-0.014	15.735	-0.933	-0.933	0.000	0.000	0.000	0.000
121	A	125	ASN	0	-0.063	-0.043	18.676	-1.304	-1.304	0.000	0.000	0.000	0.000
122	A	126	GLU	-1	-0.885	-0.922	15.445	19.223	19.223	0.000	0.000	0.000	0.000
123	A	127	ARG	1	0.797	0.863	18.643	-14.593	-14.593	0.000	0.000	0.000	0.000
124	A	128	GLN	0	-0.052	-0.032	20.442	-1.102	-1.102	0.000	0.000	0.000	0.000
125	A	129	PRO	0	0.074	0.053	23.188	-0.342	-0.342	0.000	0.000	0.000	0.000
126	A	130	GLN	0	-0.094	-0.067	24.564	-0.297	-0.297	0.000	0.000	0.000	0.000
127	A	131	ALA	0	-0.004	0.013	24.683	-0.371	-0.371	0.000	0.000	0.000	0.000
128	A	132	ARG	1	0.856	0.927	25.490	-9.790	-9.790	0.000	0.000	0.000	0.000
129	A	133	VAL	0	0.022	0.009	20.086	0.145	0.145	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.002	0.005	23.526	-0.049	-0.049	0.000	0.000	0.000	0.000
131	A	135	VAL	0	-0.012	-0.008	19.373	0.499	0.499	0.000	0.000	0.000	0.000
132	A	136	LEU	0	0.001	0.003	22.414	-0.407	-0.407	0.000	0.000	0.000	0.000
133	A	137	GLY	0	0.003	-0.007	21.992	0.653	0.653	0.000	0.000	0.000	0.000
134	A	138	LEU	0	-0.078	-0.033	17.772	-0.175	-0.175	0.000	0.000	0.000	0.000
135	A	139	LEU	0	0.032	0.026	22.397	-0.300	-0.300	0.000	0.000	0.000	0.000
136	A	140	PRO	0	-0.004	0.015	24.663	0.559	0.559	0.000	0.000	0.000	0.000
137	A	141	ARG	1	0.928	0.948	20.520	-13.817	-13.817	0.000	0.000	0.000	0.000
138	A	142	GLY	0	0.003	0.005	27.263	0.012	0.012	0.000	0.000	0.000	0.000
139	A	143	GLN	0	0.028	0.017	29.341	-0.123	-0.123	0.000	0.000	0.000	0.000
140	A	144	HIS	0	0.045	0.024	32.186	-0.175	-0.175	0.000	0.000	0.000	0.000
141	A	145	PRO	0	0.032	0.006	30.395	0.408	0.408	0.000	0.000	0.000	0.000
142	A	146	ASN	0	-0.040	-0.036	26.000	0.434	0.434	0.000	0.000	0.000	0.000
143	A	147	PRO	0	0.057	0.009	22.348	0.127	0.127	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.008	0.004	20.568	0.594	0.594	0.000	0.000	0.000	0.000
145	A	149	ARG	1	0.776	0.907	22.525	-9.667	-9.667	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.843	-0.913	23.519	11.350	11.350	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.835	0.923	14.293	-18.498	-18.498	0.000	0.000	0.000	0.000
148	A	152	ASN	0	-0.030	-0.036	19.559	1.056	1.056	0.000	0.000	0.000	0.000
149	A	153	ARG	1	0.841	0.900	21.235	-11.803	-11.803	0.000	0.000	0.000	0.000
150	A	154	ARG	1	0.823	0.907	17.543	-14.490	-14.490	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.013	-0.019	16.145	0.416	0.416	0.000	0.000	0.000	0.000
152	A	156	ASN	0	0.017	0.009	18.453	0.648	0.648	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.855	-0.910	20.954	12.422	12.422	0.000	0.000	0.000	0.000
154	A	158	LEU	0	-0.019	-0.002	15.453	-0.137	-0.137	0.000	0.000	0.000	0.000
155	A	159	VAL	0	-0.002	-0.001	16.786	0.325	0.325	0.000	0.000	0.000	0.000
156	A	160	ARG	1	0.854	0.925	18.729	-11.813	-11.813	0.000	0.000	0.000	0.000
157	A	161	ALA	0	-0.017	-0.011	20.165	-0.301	-0.301	0.000	0.000	0.000	0.000
158	A	162	ALA	0	-0.044	-0.022	17.134	-0.066	-0.066	0.000	0.000	0.000	0.000
159	A	163	LEU	0	0.003	-0.013	18.862	0.016	0.016	0.000	0.000	0.000	0.000
160	A	164	ALA	0	-0.003	0.013	21.566	-0.406	-0.406	0.000	0.000	0.000	0.000
161	A	165	GLY	0	-0.018	0.004	22.655	-0.459	-0.459	0.000	0.000	0.000	0.000
162	A	166	HIS	0	-0.042	-0.030	18.317	0.664	0.664	0.000	0.000	0.000	0.000
163	A	167	PRO	0	0.021	0.007	23.629	-0.123	-0.123	0.000	0.000	0.000	0.000
164	A	168	ARG	1	0.796	0.892	25.147	-12.324	-12.324	0.000	0.000	0.000	0.000
165	A	169	ALA	0	0.037	0.030	22.008	0.183	0.183	0.000	0.000	0.000	0.000
166	A	170	HIS	0	-0.036	-0.025	24.062	-0.533	-0.533	0.000	0.000	0.000	0.000
167	A	171	PHE	0	0.049	0.030	21.182	0.094	0.094	0.000	0.000	0.000	0.000
168	A	172	LEU	0	0.000	0.003	24.784	-0.530	-0.530	0.000	0.000	0.000	0.000
169	A	173	ASP	-1	-0.775	-0.877	26.368	11.754	11.754	0.000	0.000	0.000	0.000
170	A	174	ALA	0	-0.020	-0.009	27.786	-0.363	-0.363	0.000	0.000	0.000	0.000
171	A	175	ASP	-1	-0.797	-0.903	29.258	9.736	9.736	0.000	0.000	0.000	0.000
172	A	176	PRO	0	-0.034	-0.011	31.076	-0.137	-0.137	0.000	0.000	0.000	0.000
173	A	177	GLY	0	-0.004	-0.003	33.744	-0.265	-0.265	0.000	0.000	0.000	0.000
174	A	178	PHE	0	-0.047	-0.048	30.684	-0.147	-0.147	0.000	0.000	0.000	0.000
175	A	179	VAL	0	-0.053	-0.021	30.654	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	180	HIS	0	0.028	0.014	33.743	-0.178	-0.178	0.000	0.000	0.000	0.000
177	A	181	SER	0	0.029	0.002	36.962	0.100	0.100	0.000	0.000	0.000	0.000
178	A	182	ASP	-1	-0.849	-0.892	39.179	7.850	7.850	0.000	0.000	0.000	0.000
179	A	183	GLY	0	-0.011	0.002	35.092	0.080	0.080	0.000	0.000	0.000	0.000
180	A	184	THR	0	-0.030	-0.043	34.346	0.362	0.362	0.000	0.000	0.000	0.000
181	A	185	ILE	0	-0.022	-0.010	30.420	0.136	0.136	0.000	0.000	0.000	0.000
182	A	186	SER	0	-0.008	-0.016	34.874	-0.087	-0.087	0.000	0.000	0.000	0.000
183	A	187	HIS	0	0.029	0.003	35.956	0.289	0.289	0.000	0.000	0.000	0.000
184	A	188	HIS	0	0.004	0.008	37.089	0.107	0.107	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.859	-0.875	35.036	8.362	8.362	0.000	0.000	0.000	0.000
186	A	190	MET	0	-0.022	-0.019	29.185	0.308	0.308	0.000	0.000	0.000	0.000
187	A	191	TYR	0	0.029	0.026	31.008	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	192	ASP	-1	-0.788	-0.867	29.727	10.591	10.591	0.000	0.000	0.000	0.000
189	A	193	TYR	0	-0.031	-0.018	30.245	0.250	0.250	0.000	0.000	0.000	0.000
190	A	194	LEU	0	-0.003	0.000	23.604	0.396	0.396	0.000	0.000	0.000	0.000
191	A	195	HIS	1	0.821	0.878	25.830	-11.293	-11.293	0.000	0.000	0.000	0.000
192	A	196	LEU	0	0.002	0.019	29.167	-0.296	-0.296	0.000	0.000	0.000	0.000
193	A	197	SER	0	-0.011	-0.035	31.683	0.030	0.030	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.871	0.888	35.039	-8.124	-8.124	0.000	0.000	0.000	0.000
195	A	199	LEU	0	-0.030	0.007	37.377	-0.049	-0.049	0.000	0.000	0.000	0.000
196	A	200	GLY	0	0.093	0.033	34.408	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	201	TYR	0	-0.017	-0.056	28.515	0.135	0.135	0.000	0.000	0.000	0.000
198	A	202	THR	0	-0.021	-0.003	34.003	-0.052	-0.052	0.000	0.000	0.000	0.000
199	A	203	PRO	0	-0.036	-0.015	35.144	-0.067	-0.067	0.000	0.000	0.000	0.000
200	A	204	VAL	0	0.028	0.023	29.782	0.054	0.054	0.000	0.000	0.000	0.000
201	A	205	CYS	0	-0.026	-0.007	32.193	0.285	0.285	0.000	0.000	0.000	0.000
202	A	206	ARG	1	0.988	0.993	33.468	-7.855	-7.855	0.000	0.000	0.000	0.000
203	A	207	ALA	0	0.001	0.011	32.919	-0.089	-0.089	0.000	0.000	0.000	0.000
204	A	208	LEU	0	0.014	0.003	28.372	0.040	0.040	0.000	0.000	0.000	0.000
205	A	209	HIS	0	-0.027	-0.007	31.755	0.012	0.012	0.000	0.000	0.000	0.000
206	A	210	SER	0	0.009	0.009	34.719	-0.076	-0.076	0.000	0.000	0.000	0.000
207	A	211	LEU	0	-0.035	-0.014	28.764	-0.069	-0.069	0.000	0.000	0.000	0.000
208	A	212	LEU	0	0.015	-0.013	29.341	0.055	0.055	0.000	0.000	0.000	0.000
209	A	213	LEU	0	0.030	0.014	33.005	-0.064	-0.064	0.000	0.000	0.000	0.000
210	A	214	ARG	1	0.880	0.967	32.052	-9.406	-9.406	0.000	0.000	0.000	0.000
211	A	215	LEU	0	-0.085	-0.047	29.880	0.131	0.131	0.000	0.000	0.000	0.000
212	A	216	LEU	0	-0.006	0.008	33.034	0.018	0.018	0.000	0.000	0.000	0.000

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