FMO DATABASE

FMODB ID: 5J48Z

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	OptH
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	-2589400.576149
FMO2-HF: Nuclear repulsion	2506391.71352
FMO2-HF: Total energy	-83008.862629
FMO2-MP2: Total energy	-83254.720101

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.
-117.395	-116.574	15.111	-7.879	-8.052	0.076

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 : -0.864 / q_NPA : -0.942

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	-0.025	-0.019	3.332	2.344	4.653	0.076	-1.050	-1.336	0.001
4	A	8	ALA	0	-0.002	0.005	5.123	-1.546	-1.375	-0.001	-0.006	-0.163	0.000
5	A	9	SER	0	0.040	0.020	4.267	-3.395	-3.212	-0.001	-0.011	-0.170	0.000
6	A	10	LYS	1	0.870	0.943	1.581	-95.247	-97.124	15.038	-6.807	-6.354	0.075
7	A	11	PRO	0	0.032	0.042	4.929	-2.229	-2.194	-0.001	-0.005	-0.029	0.000
8	A	12	THR	0	-0.020	-0.017	8.526	2.398	2.398	0.000	0.000	0.000	0.000
9	A	13	PRO	0	0.018	0.013	10.409	-1.648	-1.648	0.000	0.000	0.000	0.000
10	A	14	VAL	0	-0.022	-0.021	13.434	1.283	1.283	0.000	0.000	0.000	0.000
11	A	15	GLN	0	-0.054	-0.033	14.893	-0.342	-0.342	0.000	0.000	0.000	0.000
12	A	16	ASP	-1	-0.751	-0.864	16.607	13.196	13.196	0.000	0.000	0.000	0.000
13	A	17	VAL	0	-0.047	-0.024	18.826	0.003	0.003	0.000	0.000	0.000	0.000
14	A	18	GLN	0	-0.080	-0.043	21.560	-0.634	-0.634	0.000	0.000	0.000	0.000
15	A	19	GLY	0	0.012	-0.005	24.720	-0.467	-0.467	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.887	-0.939	26.131	11.547	11.547	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.022	0.024	23.749	-0.187	-0.187	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.921	0.948	24.162	-12.357	-12.357	0.000	0.000	0.000	0.000
19	A	23	TRP	0	-0.042	-0.033	16.384	0.021	0.021	0.000	0.000	0.000	0.000
20	A	24	MET	0	0.039	0.009	17.514	0.116	0.116	0.000	0.000	0.000	0.000
21	A	25	SER	0	0.006	0.014	22.016	-0.282	-0.282	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.076	-0.039	23.903	-0.433	-0.433	0.000	0.000	0.000	0.000
23	A	27	HIS	1	0.826	0.902	19.692	-15.799	-15.799	0.000	0.000	0.000	0.000
24	A	28	HIS	0	0.026	0.001	21.837	-0.056	-0.056	0.000	0.000	0.000	0.000
25	A	29	ARG	1	0.942	0.979	24.959	-11.076	-11.076	0.000	0.000	0.000	0.000
26	A	30	PHE	0	-0.008	0.002	22.540	-0.392	-0.392	0.000	0.000	0.000	0.000
27	A	31	VAL	0	-0.023	-0.013	22.374	-0.142	-0.142	0.000	0.000	0.000	0.000
28	A	32	ALA	0	-0.016	0.009	25.085	-0.228	-0.228	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.889	-0.963	28.056	10.253	10.253	0.000	0.000	0.000	0.000
30	A	34	SER	0	-0.063	-0.056	24.903	-0.440	-0.440	0.000	0.000	0.000	0.000
31	A	35	LYS	1	0.894	0.954	27.804	-10.543	-10.543	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.910	-0.941	29.423	9.534	9.534	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.833	0.919	31.424	-9.469	-9.469	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.884	-0.954	31.516	9.968	9.968	0.000	0.000	0.000	0.000
35	A	39	PRO	0	-0.057	0.004	28.580	-0.207	-0.207	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.894	-0.972	30.634	8.876	8.876	0.000	0.000	0.000	0.000
37	A	41	VAL	0	-0.027	-0.018	28.023	0.241	0.241	0.000	0.000	0.000	0.000
38	A	42	VAL	0	0.009	0.010	23.422	-0.091	-0.091	0.000	0.000	0.000	0.000
39	A	43	PHE	0	0.011	0.008	24.489	0.218	0.218	0.000	0.000	0.000	0.000
40	A	44	ILE	0	-0.002	-0.007	18.524	0.037	0.037	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.028	-0.046	19.037	0.151	0.151	0.000	0.000	0.000	0.000
42	A	46	ASP	-1	-0.789	-0.892	19.259	13.844	13.844	0.000	0.000	0.000	0.000
43	A	47	SER	0	-0.003	-0.022	20.977	-0.594	-0.594	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.003	0.009	23.304	-0.528	-0.528	0.000	0.000	0.000	0.000
45	A	49	VAL	0	0.051	0.056	22.678	-0.504	-0.504	0.000	0.000	0.000	0.000
46	A	50	GLN	0	0.021	0.014	25.056	-0.360	-0.360	0.000	0.000	0.000	0.000
47	A	51	LEU	0	-0.032	-0.014	26.704	-0.364	-0.364	0.000	0.000	0.000	0.000
48	A	52	MET	0	0.030	0.031	28.345	-0.471	-0.471	0.000	0.000	0.000	0.000
49	A	53	HIS	0	-0.015	-0.029	30.454	-0.329	-0.329	0.000	0.000	0.000	0.000
50	A	54	GLN	0	-0.042	0.006	32.176	-0.422	-0.422	0.000	0.000	0.000	0.000
51	A	55	CYS	0	-0.028	-0.024	33.110	-0.335	-0.335	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.827	-0.949	33.478	8.220	8.220	0.000	0.000	0.000	0.000
53	A	57	ILE	0	-0.205	-0.035	35.371	0.040	0.040	0.000	0.000	0.000	0.000
54	A	58	TRP	0	0.225	0.054	29.425	-0.170	-0.170	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.949	0.961	35.413	-7.492	-7.492	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.968	-0.979	38.455	7.092	7.092	0.000	0.000	0.000	0.000
57	A	61	LEU	0	-0.027	-0.014	35.731	-0.087	-0.087	0.000	0.000	0.000	0.000
58	A	62	PHE	0	0.016	-0.014	32.369	0.048	0.048	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.071	-0.022	34.628	0.081	0.081	0.000	0.000	0.000	0.000
60	A	64	PRO	0	0.020	0.006	36.427	0.065	0.065	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.014	0.002	33.223	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	66	HIS	0	-0.008	0.012	34.202	0.248	0.248	0.000	0.000	0.000	0.000
63	A	67	ALA	0	0.020	0.007	30.390	0.283	0.283	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.000	0.008	27.728	-0.186	-0.186	0.000	0.000	0.000	0.000
65	A	69	ASN	0	-0.050	-0.039	26.667	0.610	0.610	0.000	0.000	0.000	0.000
66	A	70	PHE	0	0.038	0.029	22.473	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	71	GLY	0	0.011	-0.013	22.102	0.789	0.789	0.000	0.000	0.000	0.000
68	A	72	ILE	0	-0.028	-0.019	20.147	-0.532	-0.532	0.000	0.000	0.000	0.000
69	A	73	GLY	0	-0.034	-0.022	21.117	0.420	0.420	0.000	0.000	0.000	0.000
70	A	74	GLY	0	-0.022	-0.015	20.352	0.173	0.173	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.759	-0.852	16.677	17.522	17.522	0.000	0.000	0.000	0.000
72	A	76	SER	0	-0.026	-0.024	12.578	-0.637	-0.637	0.000	0.000	0.000	0.000
73	A	77	THR	0	-0.023	-0.036	9.754	-0.096	-0.096	0.000	0.000	0.000	0.000
74	A	78	GLN	0	0.083	0.039	8.156	-1.292	-1.292	0.000	0.000	0.000	0.000
75	A	79	HIS	0	0.043	0.029	9.929	-0.125	-0.125	0.000	0.000	0.000	0.000
76	A	80	VAL	0	0.033	0.010	13.287	-0.630	-0.630	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.003	0.003	8.414	-0.645	-0.645	0.000	0.000	0.000	0.000
78	A	82	TRP	0	0.047	0.012	11.358	-1.378	-1.378	0.000	0.000	0.000	0.000
79	A	83	ARG	1	0.737	0.858	13.023	-16.508	-16.508	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.046	-0.026	15.434	-0.965	-0.965	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.909	-0.947	10.904	25.630	25.630	0.000	0.000	0.000	0.000
82	A	86	ASN	0	-0.110	-0.044	13.700	-0.870	-0.870	0.000	0.000	0.000	0.000
83	A	87	GLY	0	0.061	0.004	17.425	-0.675	-0.675	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-0.759	-0.865	20.045	14.263	14.263	0.000	0.000	0.000	0.000
85	A	89	LEU	0	0.023	0.027	18.504	-0.600	-0.600	0.000	0.000	0.000	0.000
86	A	90	GLU	-1	-0.857	-0.920	20.704	14.159	14.159	0.000	0.000	0.000	0.000
87	A	91	HIS	0	-0.010	-0.007	23.931	-0.411	-0.411	0.000	0.000	0.000	0.000
88	A	92	ILE	0	0.042	0.054	24.481	-0.348	-0.348	0.000	0.000	0.000	0.000
89	A	93	ARG	1	0.951	0.978	26.858	-9.819	-9.819	0.000	0.000	0.000	0.000
90	A	94	PRO	0	-0.028	0.012	25.286	-0.383	-0.383	0.000	0.000	0.000	0.000
91	A	95	LYS	1	0.938	0.955	27.813	-8.841	-8.841	0.000	0.000	0.000	0.000
92	A	96	ILE	0	-0.053	-0.021	26.472	0.119	0.119	0.000	0.000	0.000	0.000
93	A	97	VAL	0	0.024	0.024	20.797	-0.037	-0.037	0.000	0.000	0.000	0.000
94	A	98	VAL	0	-0.025	-0.010	23.269	0.079	0.079	0.000	0.000	0.000	0.000
95	A	99	VAL	0	0.031	0.014	17.146	0.235	0.235	0.000	0.000	0.000	0.000
96	A	100	TRP	0	-0.054	-0.044	20.328	-0.359	-0.359	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.050	0.066	15.537	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	102	GLY	0	0.072	0.032	15.148	0.224	0.224	0.000	0.000	0.000	0.000
99	A	103	THR	0	0.006	0.014	16.190	0.262	0.262	0.000	0.000	0.000	0.000
100	A	104	ASN	0	-0.007	-0.009	17.142	-0.825	-0.825	0.000	0.000	0.000	0.000
101	A	105	ASN	0	0.009	0.010	11.026	-0.840	-0.840	0.000	0.000	0.000	0.000
102	A	106	HIS	0	-0.052	-0.046	14.111	0.070	0.070	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.042	0.021	13.038	0.723	0.723	0.000	0.000	0.000	0.000
104	A	108	HIS	0	-0.009	0.024	9.323	0.444	0.444	0.000	0.000	0.000	0.000
105	A	109	THR	0	0.068	0.018	10.907	-1.251	-1.251	0.000	0.000	0.000	0.000
106	A	110	ALA	0	0.051	0.009	12.646	0.637	0.637	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.866	-0.936	11.808	17.431	17.431	0.000	0.000	0.000	0.000
108	A	112	GLN	0	0.013	0.016	6.441	-0.719	-0.719	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.016	0.005	9.456	0.987	0.987	0.000	0.000	0.000	0.000
110	A	114	THR	0	0.026	0.006	11.864	-0.443	-0.443	0.000	0.000	0.000	0.000
111	A	115	GLY	0	-0.031	-0.016	9.042	-0.433	-0.433	0.000	0.000	0.000	0.000
112	A	116	GLY	0	0.003	0.003	8.852	0.950	0.950	0.000	0.000	0.000	0.000
113	A	117	ILE	0	0.014	-0.002	9.686	-0.422	-0.422	0.000	0.000	0.000	0.000
114	A	118	LYS	1	0.943	0.969	11.751	-19.705	-19.705	0.000	0.000	0.000	0.000
115	A	119	ALA	0	0.008	0.007	8.673	-0.571	-0.571	0.000	0.000	0.000	0.000
116	A	120	ILE	0	-0.006	0.000	10.764	-0.538	-0.538	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.015	-0.003	13.535	-0.771	-0.771	0.000	0.000	0.000	0.000
118	A	122	GLN	0	-0.062	-0.037	12.834	-1.332	-1.332	0.000	0.000	0.000	0.000
119	A	123	LEU	0	0.049	0.029	12.872	-0.698	-0.698	0.000	0.000	0.000	0.000
120	A	124	VAL	0	-0.025	-0.019	14.771	-0.885	-0.885	0.000	0.000	0.000	0.000
121	A	125	ASN	0	-0.033	-0.027	17.960	-1.253	-1.253	0.000	0.000	0.000	0.000
122	A	126	GLU	-1	-0.895	-0.928	14.335	19.022	19.022	0.000	0.000	0.000	0.000
123	A	127	ARG	1	0.809	0.892	18.115	-14.549	-14.549	0.000	0.000	0.000	0.000
124	A	128	GLN	0	-0.028	-0.022	19.723	-1.144	-1.144	0.000	0.000	0.000	0.000
125	A	129	PRO	0	0.037	0.041	22.174	-0.333	-0.333	0.000	0.000	0.000	0.000
126	A	130	GLN	0	-0.103	-0.080	23.396	-0.190	-0.190	0.000	0.000	0.000	0.000
127	A	131	ALA	0	-0.044	-0.012	23.926	-0.417	-0.417	0.000	0.000	0.000	0.000
128	A	132	ARG	1	0.860	0.921	24.517	-9.787	-9.787	0.000	0.000	0.000	0.000
129	A	133	VAL	0	0.036	0.019	19.472	0.050	0.050	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.008	-0.006	22.921	-0.230	-0.230	0.000	0.000	0.000	0.000
131	A	135	VAL	0	-0.007	-0.006	18.693	0.390	0.390	0.000	0.000	0.000	0.000
132	A	136	LEU	0	0.019	0.013	21.528	-0.417	-0.417	0.000	0.000	0.000	0.000
133	A	137	GLY	0	-0.050	-0.032	21.505	0.612	0.612	0.000	0.000	0.000	0.000
134	A	138	LEU	0	-0.043	-0.012	17.537	-0.157	-0.157	0.000	0.000	0.000	0.000
135	A	139	LEU	0	0.037	0.022	22.076	-0.250	-0.250	0.000	0.000	0.000	0.000
136	A	140	PRO	0	-0.015	0.003	24.511	0.498	0.498	0.000	0.000	0.000	0.000
137	A	141	ARG	1	0.992	0.993	21.466	-12.830	-12.830	0.000	0.000	0.000	0.000
138	A	142	GLY	0	-0.023	-0.013	27.245	0.058	0.058	0.000	0.000	0.000	0.000
139	A	143	GLN	0	0.057	0.042	29.310	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	144	HIS	0	0.078	0.041	31.990	-0.186	-0.186	0.000	0.000	0.000	0.000
141	A	145	PRO	0	-0.003	-0.012	30.357	0.421	0.421	0.000	0.000	0.000	0.000
142	A	146	ASN	0	-0.026	-0.021	25.742	0.502	0.502	0.000	0.000	0.000	0.000
143	A	147	PRO	0	0.103	0.028	22.403	0.114	0.114	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.012	-0.001	20.032	0.595	0.595	0.000	0.000	0.000	0.000
145	A	149	ARG	1	0.792	0.909	22.529	-9.484	-9.484	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.917	-0.954	23.561	10.929	10.929	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.871	0.949	14.805	-17.189	-17.189	0.000	0.000	0.000	0.000
148	A	152	ASN	0	-0.028	-0.033	19.511	1.012	1.012	0.000	0.000	0.000	0.000
149	A	153	ARG	1	0.931	0.965	20.942	-11.565	-11.565	0.000	0.000	0.000	0.000
150	A	154	ARG	1	0.919	0.969	18.242	-13.849	-13.849	0.000	0.000	0.000	0.000
151	A	155	VAL	0	0.009	0.003	15.822	0.324	0.324	0.000	0.000	0.000	0.000
152	A	156	ASN	0	0.023	0.012	18.109	0.591	0.591	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.915	-0.941	21.040	11.749	11.749	0.000	0.000	0.000	0.000
154	A	158	LEU	0	-0.020	-0.010	15.438	-0.106	-0.106	0.000	0.000	0.000	0.000
155	A	159	VAL	0	0.004	-0.001	16.180	0.226	0.226	0.000	0.000	0.000	0.000
156	A	160	ARG	1	0.947	0.989	18.396	-11.523	-11.523	0.000	0.000	0.000	0.000
157	A	161	ALA	0	-0.019	-0.014	20.317	-0.266	-0.266	0.000	0.000	0.000	0.000
158	A	162	ALA	0	-0.063	-0.033	16.958	-0.064	-0.064	0.000	0.000	0.000	0.000
159	A	163	LEU	0	0.027	-0.010	18.467	0.057	0.057	0.000	0.000	0.000	0.000
160	A	164	ALA	0	-0.027	0.011	21.088	-0.412	-0.412	0.000	0.000	0.000	0.000
161	A	165	GLY	0	-0.012	-0.006	23.171	-0.500	-0.500	0.000	0.000	0.000	0.000
162	A	166	HIS	0	-0.028	-0.040	17.918	1.011	1.011	0.000	0.000	0.000	0.000
163	A	167	PRO	0	0.019	0.032	23.610	-0.161	-0.161	0.000	0.000	0.000	0.000
164	A	168	ARG	1	0.838	0.925	24.581	-11.807	-11.807	0.000	0.000	0.000	0.000
165	A	169	ALA	0	0.070	0.058	21.272	0.285	0.285	0.000	0.000	0.000	0.000
166	A	170	HIS	0	0.001	-0.004	23.325	-0.460	-0.460	0.000	0.000	0.000	0.000
167	A	171	PHE	0	0.050	0.027	21.298	0.225	0.225	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.009	-0.005	24.257	-0.486	-0.486	0.000	0.000	0.000	0.000
169	A	173	ASP	-1	-0.883	-0.942	25.782	10.652	10.652	0.000	0.000	0.000	0.000
170	A	174	ALA	0	-0.055	-0.050	27.537	-0.336	-0.336	0.000	0.000	0.000	0.000
171	A	175	ASP	-1	-0.810	-0.894	28.719	9.473	9.473	0.000	0.000	0.000	0.000
172	A	176	PRO	0	-0.040	-0.003	30.527	-0.114	-0.114	0.000	0.000	0.000	0.000
173	A	177	GLY	0	0.001	-0.013	33.109	-0.268	-0.268	0.000	0.000	0.000	0.000
174	A	178	PHE	0	-0.048	-0.034	30.480	-0.133	-0.133	0.000	0.000	0.000	0.000
175	A	179	VAL	0	-0.085	-0.043	30.638	-0.056	-0.056	0.000	0.000	0.000	0.000
176	A	180	HIS	0	-0.001	-0.005	33.700	-0.185	-0.185	0.000	0.000	0.000	0.000
177	A	181	SER	0	0.023	0.009	36.844	0.108	0.108	0.000	0.000	0.000	0.000
178	A	182	ASP	-1	-0.862	-0.916	39.133	7.727	7.727	0.000	0.000	0.000	0.000
179	A	183	GLY	0	0.020	0.028	35.110	0.063	0.063	0.000	0.000	0.000	0.000
180	A	184	THR	0	-0.052	-0.067	34.277	0.367	0.367	0.000	0.000	0.000	0.000
181	A	185	ILE	0	0.002	0.015	30.153	0.045	0.045	0.000	0.000	0.000	0.000
182	A	186	SER	0	0.043	0.021	34.604	-0.064	-0.064	0.000	0.000	0.000	0.000
183	A	187	HIS	0	0.025	-0.002	35.913	0.244	0.244	0.000	0.000	0.000	0.000
184	A	188	HIS	0	-0.013	-0.013	36.978	0.088	0.088	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.851	-0.894	34.602	8.216	8.216	0.000	0.000	0.000	0.000
186	A	190	MET	0	-0.038	-0.023	29.114	0.291	0.291	0.000	0.000	0.000	0.000
187	A	191	TYR	0	-0.014	0.008	31.346	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	192	ASP	-1	-0.758	-0.850	29.953	10.077	10.077	0.000	0.000	0.000	0.000
189	A	193	TYR	0	-0.024	-0.015	30.590	0.276	0.276	0.000	0.000	0.000	0.000
190	A	194	LEU	0	-0.021	-0.016	23.742	0.404	0.404	0.000	0.000	0.000	0.000
191	A	195	HIS	1	0.797	0.865	25.275	-10.891	-10.891	0.000	0.000	0.000	0.000
192	A	196	LEU	0	0.001	0.019	29.056	-0.245	-0.245	0.000	0.000	0.000	0.000
193	A	197	SER	0	0.007	-0.018	31.561	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.955	0.981	34.826	-7.795	-7.795	0.000	0.000	0.000	0.000
195	A	199	LEU	0	0.000	-0.013	37.042	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	200	GLY	0	0.071	0.029	34.183	0.000	0.000	0.000	0.000	0.000	0.000
197	A	201	TYR	0	-0.020	-0.053	28.359	0.137	0.137	0.000	0.000	0.000	0.000
198	A	202	THR	0	-0.027	0.017	33.773	-0.036	-0.036	0.000	0.000	0.000	0.000
199	A	203	PRO	0	-0.017	-0.028	34.874	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	204	VAL	0	0.020	0.031	29.274	0.090	0.090	0.000	0.000	0.000	0.000
201	A	205	CYS	0	-0.036	-0.014	31.805	0.210	0.210	0.000	0.000	0.000	0.000
202	A	206	ARG	1	0.984	1.001	33.217	-7.632	-7.632	0.000	0.000	0.000	0.000
203	A	207	ALA	0	-0.002	0.005	32.122	-0.069	-0.069	0.000	0.000	0.000	0.000
204	A	208	LEU	0	0.012	0.004	27.931	0.067	0.067	0.000	0.000	0.000	0.000
205	A	209	HIS	0	-0.010	-0.009	31.140	0.064	0.064	0.000	0.000	0.000	0.000
206	A	210	SER	0	0.009	0.009	34.149	-0.067	-0.067	0.000	0.000	0.000	0.000
207	A	211	LEU	0	-0.027	-0.004	28.192	-0.052	-0.052	0.000	0.000	0.000	0.000
208	A	212	LEU	0	0.011	-0.025	28.645	0.033	0.033	0.000	0.000	0.000	0.000
209	A	213	LEU	0	0.016	0.018	32.281	-0.050	-0.050	0.000	0.000	0.000	0.000
210	A	214	ARG	1	0.909	0.959	32.121	-9.038	-9.038	0.000	0.000	0.000	0.000
211	A	215	LEU	0	-0.110	-0.034	28.990	-0.048	-0.048	0.000	0.000	0.000	0.000
212	A	216	LEU	0	-0.025	-0.009	32.468	-0.039	-0.039	0.000	0.000	0.000	0.000

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