FMO DATABASE

FMODB ID: YV4M2

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	OptHSide
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	-2590108.137758
FMO2-HF: Nuclear repulsion	2507097.640424
FMO2-HF: Total energy	-83010.497334
FMO2-MP2: Total energy	-83256.315076

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.
-144.884	-146.201	22.522	-11.648	-9.555	0.127

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 : -0.833 / q_NPA : -0.909

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	-0.013	-0.008	3.559	1.825	4.085	0.026	-0.986	-1.300	0.003
4	A	8	ALA	0	-0.014	-0.002	5.026	-1.373	-1.223	-0.001	-0.005	-0.143	0.000
5	A	9	SER	0	0.034	0.013	4.554	-3.430	-3.304	-0.001	-0.007	-0.117	0.000
6	A	10	LYS	1	0.832	0.908	1.646	-124.627	-128.505	22.499	-10.646	-7.975	0.124
7	A	11	PRO	0	0.015	0.036	4.979	-2.148	-2.123	-0.001	-0.004	-0.020	0.000
8	A	12	THR	0	-0.023	-0.023	8.389	2.709	2.709	0.000	0.000	0.000	0.000
9	A	13	PRO	0	0.005	0.008	10.571	-1.821	-1.821	0.000	0.000	0.000	0.000
10	A	14	VAL	0	-0.021	-0.019	13.448	1.399	1.399	0.000	0.000	0.000	0.000
11	A	15	GLN	0	-0.055	-0.028	14.727	-0.231	-0.231	0.000	0.000	0.000	0.000
12	A	16	ASP	-1	-0.751	-0.864	16.503	13.490	13.490	0.000	0.000	0.000	0.000
13	A	17	VAL	0	-0.037	-0.022	18.579	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	18	GLN	0	-0.054	-0.021	21.341	-0.619	-0.619	0.000	0.000	0.000	0.000
15	A	19	GLY	0	0.029	0.002	24.589	-0.495	-0.495	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.837	-0.895	25.992	11.923	11.923	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.042	0.030	23.740	-0.204	-0.204	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.792	0.864	24.757	-12.280	-12.280	0.000	0.000	0.000	0.000
19	A	23	TRP	0	-0.008	-0.010	16.221	0.056	0.056	0.000	0.000	0.000	0.000
20	A	24	MET	0	0.024	0.004	17.645	0.115	0.115	0.000	0.000	0.000	0.000
21	A	25	SER	0	-0.001	0.004	22.119	-0.317	-0.317	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.057	-0.024	23.833	-0.420	-0.420	0.000	0.000	0.000	0.000
23	A	27	HIS	1	0.818	0.911	19.436	-16.298	-16.298	0.000	0.000	0.000	0.000
24	A	28	HIS	0	0.038	0.000	21.246	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	29	ARG	1	0.924	0.974	24.718	-11.332	-11.332	0.000	0.000	0.000	0.000
26	A	30	PHE	0	-0.003	0.001	22.844	-0.464	-0.464	0.000	0.000	0.000	0.000
27	A	31	VAL	0	0.001	0.005	22.079	-0.177	-0.177	0.000	0.000	0.000	0.000
28	A	32	ALA	0	-0.017	0.006	24.926	-0.284	-0.284	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.901	-0.978	28.253	10.199	10.199	0.000	0.000	0.000	0.000
30	A	34	SER	0	-0.045	-0.048	24.929	-0.460	-0.460	0.000	0.000	0.000	0.000
31	A	35	LYS	1	0.803	0.896	27.948	-10.351	-10.351	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.870	-0.918	29.371	9.584	9.584	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.830	0.930	31.662	-9.870	-9.870	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.846	-0.936	31.719	10.129	10.129	0.000	0.000	0.000	0.000
35	A	39	PRO	0	-0.059	0.002	28.825	-0.207	-0.207	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.829	-0.929	30.787	9.000	9.000	0.000	0.000	0.000	0.000
37	A	41	VAL	0	-0.029	-0.018	28.158	0.230	0.230	0.000	0.000	0.000	0.000
38	A	42	VAL	0	0.004	0.014	23.946	-0.097	-0.097	0.000	0.000	0.000	0.000
39	A	43	PHE	0	0.020	0.005	24.690	0.206	0.206	0.000	0.000	0.000	0.000
40	A	44	ILE	0	0.001	-0.004	18.652	0.030	0.030	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.038	-0.014	19.204	0.118	0.118	0.000	0.000	0.000	0.000
42	A	46	ASP	-1	-0.809	-0.899	19.388	14.144	14.144	0.000	0.000	0.000	0.000
43	A	47	SER	0	0.017	-0.009	21.149	-0.600	-0.600	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.010	0.002	23.974	-0.546	-0.546	0.000	0.000	0.000	0.000
45	A	49	VAL	0	0.051	0.049	22.875	-0.522	-0.522	0.000	0.000	0.000	0.000
46	A	50	GLN	0	0.009	0.016	25.177	-0.425	-0.425	0.000	0.000	0.000	0.000
47	A	51	LEU	0	-0.019	-0.009	26.864	-0.373	-0.373	0.000	0.000	0.000	0.000
48	A	52	MET	0	-0.002	0.013	28.426	-0.487	-0.487	0.000	0.000	0.000	0.000
49	A	53	HIS	0	0.019	-0.017	30.628	-0.304	-0.304	0.000	0.000	0.000	0.000
50	A	54	GLN	0	-0.069	-0.010	32.345	-0.393	-0.393	0.000	0.000	0.000	0.000
51	A	55	CYS	0	-0.045	-0.022	33.297	-0.356	-0.356	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.752	-0.852	33.728	8.233	8.233	0.000	0.000	0.000	0.000
53	A	57	ILE	0	-0.151	-0.034	35.571	0.081	0.081	0.000	0.000	0.000	0.000
54	A	58	TRP	0	0.141	0.029	29.687	-0.132	-0.132	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.873	0.919	35.607	-7.461	-7.461	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.817	-0.909	38.640	7.277	7.277	0.000	0.000	0.000	0.000
57	A	61	LEU	0	-0.059	-0.024	35.796	-0.113	-0.113	0.000	0.000	0.000	0.000
58	A	62	PHE	0	0.027	-0.017	32.603	0.037	0.037	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.051	-0.016	34.821	0.101	0.101	0.000	0.000	0.000	0.000
60	A	64	PRO	0	0.011	0.002	36.609	0.053	0.053	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.027	-0.001	33.675	-0.043	-0.043	0.000	0.000	0.000	0.000
62	A	66	HIS	0	-0.007	0.007	34.390	0.246	0.246	0.000	0.000	0.000	0.000
63	A	67	ALA	0	0.024	0.010	30.550	0.281	0.281	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.004	0.013	27.920	-0.175	-0.175	0.000	0.000	0.000	0.000
65	A	69	ASN	0	-0.051	-0.040	26.887	0.611	0.611	0.000	0.000	0.000	0.000
66	A	70	PHE	0	0.044	0.023	22.627	-0.079	-0.079	0.000	0.000	0.000	0.000
67	A	71	GLY	0	0.015	-0.007	22.237	0.825	0.825	0.000	0.000	0.000	0.000
68	A	72	ILE	0	-0.022	-0.022	20.375	-0.541	-0.541	0.000	0.000	0.000	0.000
69	A	73	GLY	0	-0.020	-0.020	21.249	0.427	0.427	0.000	0.000	0.000	0.000
70	A	74	GLY	0	-0.018	-0.011	20.382	0.190	0.190	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.764	-0.851	16.876	18.167	18.167	0.000	0.000	0.000	0.000
72	A	76	SER	0	-0.033	-0.022	12.786	-0.678	-0.678	0.000	0.000	0.000	0.000
73	A	77	THR	0	-0.024	-0.028	10.019	-0.178	-0.178	0.000	0.000	0.000	0.000
74	A	78	GLN	0	0.078	0.040	8.265	-1.276	-1.276	0.000	0.000	0.000	0.000
75	A	79	HIS	0	0.038	0.019	10.066	0.094	0.094	0.000	0.000	0.000	0.000
76	A	80	VAL	0	0.045	0.017	13.377	-0.629	-0.629	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.019	0.002	8.574	-0.720	-0.720	0.000	0.000	0.000	0.000
78	A	82	TRP	0	0.054	0.015	11.102	-1.586	-1.586	0.000	0.000	0.000	0.000
79	A	83	ARG	1	0.714	0.842	13.069	-16.988	-16.988	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.026	-0.016	15.566	-1.052	-1.052	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.886	-0.943	11.011	27.381	27.381	0.000	0.000	0.000	0.000
82	A	86	ASN	0	-0.107	-0.048	13.111	-0.749	-0.749	0.000	0.000	0.000	0.000
83	A	87	GLY	0	0.062	0.012	17.123	-0.709	-0.709	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-0.769	-0.880	20.107	14.676	14.676	0.000	0.000	0.000	0.000
85	A	89	LEU	0	0.021	0.030	18.706	-0.634	-0.634	0.000	0.000	0.000	0.000
86	A	90	GLU	-1	-0.839	-0.893	21.052	14.179	14.179	0.000	0.000	0.000	0.000
87	A	91	HIS	0	-0.009	-0.007	24.093	-0.438	-0.438	0.000	0.000	0.000	0.000
88	A	92	ILE	0	0.020	0.043	24.634	-0.361	-0.361	0.000	0.000	0.000	0.000
89	A	93	ARG	1	0.962	0.989	27.291	-9.973	-9.973	0.000	0.000	0.000	0.000
90	A	94	PRO	0	-0.027	0.015	25.563	-0.355	-0.355	0.000	0.000	0.000	0.000
91	A	95	LYS	1	0.867	0.907	27.988	-8.852	-8.852	0.000	0.000	0.000	0.000
92	A	96	ILE	0	-0.069	-0.026	26.727	0.110	0.110	0.000	0.000	0.000	0.000
93	A	97	VAL	0	0.029	0.026	21.011	-0.037	-0.037	0.000	0.000	0.000	0.000
94	A	98	VAL	0	-0.027	-0.012	23.498	0.065	0.065	0.000	0.000	0.000	0.000
95	A	99	VAL	0	0.036	0.017	17.363	0.243	0.243	0.000	0.000	0.000	0.000
96	A	100	TRP	0	-0.049	-0.042	20.540	-0.412	-0.412	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.094	0.062	15.588	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	102	GLY	0	0.045	0.008	15.383	0.195	0.195	0.000	0.000	0.000	0.000
99	A	103	THR	0	0.006	0.013	16.428	0.261	0.261	0.000	0.000	0.000	0.000
100	A	104	ASN	0	-0.023	-0.022	17.346	-0.876	-0.876	0.000	0.000	0.000	0.000
101	A	105	ASN	0	0.012	0.013	11.198	-0.779	-0.779	0.000	0.000	0.000	0.000
102	A	106	HIS	0	-0.029	-0.038	14.115	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.045	0.024	13.040	0.771	0.771	0.000	0.000	0.000	0.000
104	A	108	HIS	0	0.002	0.020	9.195	0.363	0.363	0.000	0.000	0.000	0.000
105	A	109	THR	0	0.067	0.031	10.921	-1.348	-1.348	0.000	0.000	0.000	0.000
106	A	110	ALA	0	0.050	0.007	12.646	0.704	0.704	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.794	-0.900	11.850	17.213	17.213	0.000	0.000	0.000	0.000
108	A	112	GLN	0	0.020	0.022	6.503	-0.738	-0.738	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.011	0.006	9.748	0.986	0.986	0.000	0.000	0.000	0.000
110	A	114	THR	0	0.028	0.005	12.142	-0.389	-0.389	0.000	0.000	0.000	0.000
111	A	115	GLY	0	-0.021	-0.011	9.352	-0.452	-0.452	0.000	0.000	0.000	0.000
112	A	116	GLY	0	-0.003	-0.002	9.121	1.002	1.002	0.000	0.000	0.000	0.000
113	A	117	ILE	0	0.012	-0.002	9.963	-0.398	-0.398	0.000	0.000	0.000	0.000
114	A	118	LYS	1	0.947	0.972	12.077	-19.254	-19.254	0.000	0.000	0.000	0.000
115	A	119	ALA	0	0.004	0.006	8.921	-0.605	-0.605	0.000	0.000	0.000	0.000
116	A	120	ILE	0	-0.005	0.000	11.008	-0.539	-0.539	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.022	-0.007	13.757	-0.799	-0.799	0.000	0.000	0.000	0.000
118	A	122	GLN	0	-0.040	-0.032	13.096	-1.419	-1.419	0.000	0.000	0.000	0.000
119	A	123	LEU	0	0.058	0.030	13.219	-0.676	-0.676	0.000	0.000	0.000	0.000
120	A	124	VAL	0	-0.034	-0.023	15.062	-0.919	-0.919	0.000	0.000	0.000	0.000
121	A	125	ASN	0	-0.042	-0.025	18.146	-1.316	-1.316	0.000	0.000	0.000	0.000
122	A	126	GLU	-1	-0.893	-0.929	15.063	19.225	19.225	0.000	0.000	0.000	0.000
123	A	127	ARG	1	0.795	0.860	18.705	-14.672	-14.672	0.000	0.000	0.000	0.000
124	A	128	GLN	0	-0.036	-0.024	20.348	-1.138	-1.138	0.000	0.000	0.000	0.000
125	A	129	PRO	0	0.045	0.045	22.901	-0.327	-0.327	0.000	0.000	0.000	0.000
126	A	130	GLN	0	-0.112	-0.077	23.851	-0.217	-0.217	0.000	0.000	0.000	0.000
127	A	131	ALA	0	-0.017	0.004	24.113	-0.413	-0.413	0.000	0.000	0.000	0.000
128	A	132	ARG	1	0.865	0.926	24.729	-9.672	-9.672	0.000	0.000	0.000	0.000
129	A	133	VAL	0	0.033	0.025	19.719	0.061	0.061	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.018	-0.009	23.164	-0.258	-0.258	0.000	0.000	0.000	0.000
131	A	135	VAL	0	-0.001	-0.005	18.910	0.399	0.399	0.000	0.000	0.000	0.000
132	A	136	LEU	0	0.011	0.010	21.801	-0.444	-0.444	0.000	0.000	0.000	0.000
133	A	137	GLY	0	-0.032	-0.023	21.780	0.626	0.626	0.000	0.000	0.000	0.000
134	A	138	LEU	0	-0.045	-0.015	17.810	-0.137	-0.137	0.000	0.000	0.000	0.000
135	A	139	LEU	0	0.019	0.016	22.344	-0.290	-0.290	0.000	0.000	0.000	0.000
136	A	140	PRO	0	-0.024	-0.005	24.761	0.498	0.498	0.000	0.000	0.000	0.000
137	A	141	ARG	1	0.968	0.988	21.076	-13.248	-13.248	0.000	0.000	0.000	0.000
138	A	142	GLY	0	-0.014	-0.007	27.469	0.047	0.047	0.000	0.000	0.000	0.000
139	A	143	GLN	0	0.062	0.042	29.422	-0.076	-0.076	0.000	0.000	0.000	0.000
140	A	144	HIS	0	0.062	0.033	31.995	-0.201	-0.201	0.000	0.000	0.000	0.000
141	A	145	PRO	0	0.016	0.002	30.368	0.428	0.428	0.000	0.000	0.000	0.000
142	A	146	ASN	0	-0.034	-0.030	25.814	0.452	0.452	0.000	0.000	0.000	0.000
143	A	147	PRO	0	0.076	0.015	22.398	0.091	0.091	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.005	0.003	20.253	0.563	0.563	0.000	0.000	0.000	0.000
145	A	149	ARG	1	0.771	0.895	22.680	-9.588	-9.588	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.852	-0.922	23.524	11.126	11.126	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.842	0.928	14.981	-17.681	-17.681	0.000	0.000	0.000	0.000
148	A	152	ASN	0	-0.037	-0.038	19.628	1.036	1.036	0.000	0.000	0.000	0.000
149	A	153	ARG	1	0.878	0.929	21.209	-11.555	-11.555	0.000	0.000	0.000	0.000
150	A	154	ARG	1	0.865	0.947	17.898	-14.144	-14.144	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.004	-0.004	16.078	0.341	0.341	0.000	0.000	0.000	0.000
152	A	156	ASN	0	0.026	0.013	18.404	0.674	0.674	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.857	-0.907	21.341	12.119	12.119	0.000	0.000	0.000	0.000
154	A	158	LEU	0	-0.039	-0.019	15.403	-0.102	-0.102	0.000	0.000	0.000	0.000
155	A	159	VAL	0	-0.010	-0.013	16.511	0.248	0.248	0.000	0.000	0.000	0.000
156	A	160	ARG	1	0.867	0.937	18.705	-11.443	-11.443	0.000	0.000	0.000	0.000
157	A	161	ALA	0	-0.012	-0.007	20.309	-0.273	-0.273	0.000	0.000	0.000	0.000
158	A	162	ALA	0	-0.076	-0.043	17.116	-0.057	-0.057	0.000	0.000	0.000	0.000
159	A	163	LEU	0	0.008	-0.012	18.432	0.090	0.090	0.000	0.000	0.000	0.000
160	A	164	ALA	0	-0.020	0.017	21.383	-0.413	-0.413	0.000	0.000	0.000	0.000
161	A	165	GLY	0	-0.013	-0.008	23.235	-0.498	-0.498	0.000	0.000	0.000	0.000
162	A	166	HIS	0	0.000	-0.030	18.267	1.030	1.030	0.000	0.000	0.000	0.000
163	A	167	PRO	0	-0.005	0.023	23.880	-0.139	-0.139	0.000	0.000	0.000	0.000
164	A	168	ARG	1	0.823	0.896	24.697	-11.981	-11.981	0.000	0.000	0.000	0.000
165	A	169	ALA	0	0.067	0.054	21.514	0.297	0.297	0.000	0.000	0.000	0.000
166	A	170	HIS	0	-0.022	-0.014	23.593	-0.599	-0.599	0.000	0.000	0.000	0.000
167	A	171	PHE	0	0.045	0.032	21.184	0.266	0.266	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.005	0.001	24.550	-0.515	-0.515	0.000	0.000	0.000	0.000
169	A	173	ASP	-1	-0.786	-0.897	26.067	11.468	11.468	0.000	0.000	0.000	0.000
170	A	174	ALA	0	-0.062	-0.046	27.805	-0.358	-0.358	0.000	0.000	0.000	0.000
171	A	175	ASP	-1	-0.805	-0.897	28.970	9.615	9.615	0.000	0.000	0.000	0.000
172	A	176	PRO	0	-0.019	0.006	30.804	-0.094	-0.094	0.000	0.000	0.000	0.000
173	A	177	GLY	0	-0.005	-0.015	33.394	-0.267	-0.267	0.000	0.000	0.000	0.000
174	A	178	PHE	0	-0.034	-0.030	30.783	-0.139	-0.139	0.000	0.000	0.000	0.000
175	A	179	VAL	0	-0.088	-0.042	30.871	-0.058	-0.058	0.000	0.000	0.000	0.000
176	A	180	HIS	0	0.017	0.003	33.959	-0.181	-0.181	0.000	0.000	0.000	0.000
177	A	181	SER	0	0.043	0.016	37.057	0.075	0.075	0.000	0.000	0.000	0.000
178	A	182	ASP	-1	-0.894	-0.928	39.192	7.808	7.808	0.000	0.000	0.000	0.000
179	A	183	GLY	0	0.026	0.033	35.194	0.062	0.062	0.000	0.000	0.000	0.000
180	A	184	THR	0	-0.051	-0.061	34.408	0.385	0.385	0.000	0.000	0.000	0.000
181	A	185	ILE	0	-0.009	0.009	30.391	0.043	0.043	0.000	0.000	0.000	0.000
182	A	186	SER	0	0.049	0.029	34.836	-0.067	-0.067	0.000	0.000	0.000	0.000
183	A	187	HIS	0	0.020	-0.004	36.118	0.249	0.249	0.000	0.000	0.000	0.000
184	A	188	HIS	0	-0.014	-0.015	37.183	0.079	0.079	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.856	-0.902	34.858	8.271	8.271	0.000	0.000	0.000	0.000
186	A	190	MET	0	-0.025	-0.016	29.276	0.286	0.286	0.000	0.000	0.000	0.000
187	A	191	TYR	0	-0.005	0.013	31.294	-0.052	-0.052	0.000	0.000	0.000	0.000
188	A	192	ASP	-1	-0.776	-0.867	30.117	10.286	10.286	0.000	0.000	0.000	0.000
189	A	193	TYR	0	-0.025	-0.019	30.621	0.252	0.252	0.000	0.000	0.000	0.000
190	A	194	LEU	0	-0.010	-0.004	23.941	0.393	0.393	0.000	0.000	0.000	0.000
191	A	195	HIS	1	0.805	0.873	25.489	-11.104	-11.104	0.000	0.000	0.000	0.000
192	A	196	LEU	0	-0.004	0.018	29.247	-0.260	-0.260	0.000	0.000	0.000	0.000
193	A	197	SER	0	-0.007	-0.023	31.770	-0.021	-0.021	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.877	0.909	35.038	-7.999	-7.999	0.000	0.000	0.000	0.000
195	A	199	LEU	0	-0.004	-0.012	37.249	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	200	GLY	0	0.077	0.034	34.413	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	201	TYR	0	-0.026	-0.054	28.613	0.119	0.119	0.000	0.000	0.000	0.000
198	A	202	THR	0	-0.032	0.010	34.002	-0.035	-0.035	0.000	0.000	0.000	0.000
199	A	203	PRO	0	-0.022	-0.024	35.002	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	204	VAL	0	0.023	0.032	29.534	0.090	0.090	0.000	0.000	0.000	0.000
201	A	205	CYS	0	-0.009	-0.006	32.062	0.272	0.272	0.000	0.000	0.000	0.000
202	A	206	ARG	1	0.991	1.006	33.460	-7.716	-7.716	0.000	0.000	0.000	0.000
203	A	207	ALA	0	0.000	0.005	32.434	-0.072	-0.072	0.000	0.000	0.000	0.000
204	A	208	LEU	0	0.017	0.004	28.115	0.055	0.055	0.000	0.000	0.000	0.000
205	A	209	HIS	0	-0.017	-0.013	31.399	0.028	0.028	0.000	0.000	0.000	0.000
206	A	210	SER	0	0.006	0.007	34.397	-0.080	-0.080	0.000	0.000	0.000	0.000
207	A	211	LEU	0	-0.040	-0.007	28.546	-0.054	-0.054	0.000	0.000	0.000	0.000
208	A	212	LEU	0	0.007	-0.023	28.822	0.034	0.034	0.000	0.000	0.000	0.000
209	A	213	LEU	0	0.014	0.018	32.529	-0.049	-0.049	0.000	0.000	0.000	0.000
210	A	214	ARG	1	0.908	0.954	31.747	-9.219	-9.219	0.000	0.000	0.000	0.000
211	A	215	LEU	0	-0.088	-0.028	29.250	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	216	LEU	0	-0.031	-0.006	32.765	-0.035	-0.035	0.000	0.000	0.000	0.000

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