FMO DATABASE

FMODB ID: 85J6Y

Calculation Name: 1EIA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EIA

Chain ID: A

ChEMBL ID:

UniProt ID: P69732

Base Structure: X-ray

Registration Date: 2023-06-21

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2183413.950892
FMO2-HF: Nuclear repulsion	2100058.297104
FMO2-HF: Total energy	-83355.653788
FMO2-MP2: Total energy	-83595.386437

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:16:THR)

Summations of interaction energy for fragment #1(A:16:THR)

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.
-3.579	-0.151	0.066	-1.526	-1.969	0.001

Interaction energy analysis for fragmet #1(A:16:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.015

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	18	ARG	1	0.838	0.877	3.249	-0.235	2.145	0.015	-1.291	-1.104	0.001
4	A	19	GLY	0	0.010	0.008	5.763	0.521	0.521	0.000	0.000	0.000	0.000
5	A	20	TYR	0	-0.033	-0.010	3.413	0.774	1.258	0.005	-0.097	-0.393	0.000
6	A	21	THR	0	0.060	0.022	5.543	0.234	0.234	0.000	0.000	0.000	0.000
7	A	22	THR	0	0.046	0.016	8.583	0.086	0.086	0.000	0.000	0.000	0.000
8	A	23	TRP	0	-0.015	0.004	8.154	-0.100	-0.100	0.000	0.000	0.000	0.000
9	A	24	VAL	0	0.025	0.010	8.261	0.031	0.031	0.000	0.000	0.000	0.000
10	A	25	ASN	0	-0.003	-0.012	10.979	-0.082	-0.082	0.000	0.000	0.000	0.000
11	A	26	THR	0	0.001	-0.012	13.905	-0.042	-0.042	0.000	0.000	0.000	0.000
12	A	27	ILE	0	-0.031	-0.005	11.950	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	28	GLN	0	-0.016	0.005	15.108	0.046	0.046	0.000	0.000	0.000	0.000
14	A	29	THR	0	-0.050	-0.014	16.850	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	30	ASN	0	0.000	-0.017	19.769	0.032	0.032	0.000	0.000	0.000	0.000
16	A	31	GLY	0	0.039	0.024	18.035	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	32	LEU	0	0.005	0.014	14.144	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	33	LEU	0	-0.058	-0.010	17.281	-0.050	-0.050	0.000	0.000	0.000	0.000
19	A	34	ASN	0	0.011	0.002	20.180	0.004	0.004	0.000	0.000	0.000	0.000
20	A	35	GLU	-1	-0.821	-0.925	20.369	-0.082	-0.082	0.000	0.000	0.000	0.000
21	A	36	ALA	0	-0.023	0.013	19.000	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	37	SER	0	0.011	-0.030	15.530	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	38	GLN	0	-0.011	-0.003	16.113	-0.060	-0.060	0.000	0.000	0.000	0.000
24	A	39	ASN	0	-0.038	-0.028	18.036	-0.081	-0.081	0.000	0.000	0.000	0.000
25	A	40	LEU	0	-0.025	0.003	12.528	-0.069	-0.069	0.000	0.000	0.000	0.000
26	A	41	PHE	0	0.036	0.008	10.974	-0.154	-0.154	0.000	0.000	0.000	0.000
27	A	42	GLY	0	0.006	0.021	14.115	-0.134	-0.134	0.000	0.000	0.000	0.000
28	A	43	ILE	0	-0.012	0.004	14.313	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	44	LEU	0	-0.024	-0.021	9.226	-0.109	-0.109	0.000	0.000	0.000	0.000
30	A	45	SER	0	-0.015	-0.029	10.856	-0.303	-0.303	0.000	0.000	0.000	0.000
31	A	46	VAL	0	-0.018	-0.017	12.429	0.014	0.014	0.000	0.000	0.000	0.000
32	A	47	ASP	-1	-0.839	-0.923	12.836	-1.128	-1.128	0.000	0.000	0.000	0.000
33	A	48	CYS	0	-0.079	0.004	9.324	-0.313	-0.313	0.000	0.000	0.000	0.000
34	A	49	THR	0	0.074	0.027	8.522	0.234	0.234	0.000	0.000	0.000	0.000
35	A	50	SER	0	0.020	-0.026	9.735	-0.140	-0.140	0.000	0.000	0.000	0.000
36	A	51	GLU	-1	-0.834	-0.875	5.949	-0.872	-0.872	0.000	0.000	0.000	0.000
37	A	52	GLU	-1	-0.795	-0.868	4.994	-3.796	-3.796	0.000	0.000	0.000	0.000
38	A	53	MET	0	-0.022	-0.001	6.066	-0.142	-0.142	0.000	0.000	0.000	0.000
39	A	54	ASN	0	0.034	0.027	8.228	0.276	0.276	0.000	0.000	0.000	0.000
40	A	55	ALA	0	0.022	0.013	3.202	-0.006	0.348	0.048	-0.116	-0.286	0.000
41	A	56	PHE	0	0.009	-0.013	5.143	0.625	0.713	-0.001	-0.005	-0.082	0.000
42	A	57	LEU	0	0.007	0.006	7.102	0.466	0.466	0.000	0.000	0.000	0.000
43	A	58	ASP	-1	-0.882	-0.935	7.604	0.700	0.700	0.000	0.000	0.000	0.000
44	A	59	VAL	0	-0.032	-0.009	4.250	0.296	0.418	-0.001	-0.017	-0.104	0.000
45	A	60	VAL	0	-0.070	-0.025	7.247	-0.057	-0.057	0.000	0.000	0.000	0.000
46	A	61	PRO	0	-0.011	0.006	10.968	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	62	GLY	0	0.057	0.017	12.778	0.025	0.025	0.000	0.000	0.000	0.000
48	A	63	GLN	0	-0.043	0.008	16.166	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	64	ALA	0	0.005	-0.005	17.867	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	65	GLY	0	0.027	0.011	18.828	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	66	GLN	0	0.021	-0.002	19.108	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	67	LYS	1	0.873	0.918	11.545	-0.564	-0.564	0.000	0.000	0.000	0.000
53	A	68	GLN	0	-0.049	-0.023	17.366	0.005	0.005	0.000	0.000	0.000	0.000
54	A	69	ILE	0	0.007	0.012	20.183	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	70	LEU	0	-0.009	-0.007	15.097	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	71	LEU	0	0.012	-0.003	14.535	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	72	ASP	-1	-0.799	-0.893	18.433	0.064	0.064	0.000	0.000	0.000	0.000
58	A	73	ALA	0	-0.068	-0.021	21.651	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	74	ILE	0	0.031	0.005	15.783	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	75	ASP	-1	-0.806	-0.876	19.560	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	76	LYS	1	0.895	0.954	21.750	0.069	0.069	0.000	0.000	0.000	0.000
62	A	77	ILE	0	-0.055	-0.023	21.822	0.002	0.002	0.000	0.000	0.000	0.000
63	A	78	ALA	0	-0.014	-0.010	20.632	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	79	ASP	-1	-0.858	-0.934	22.703	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	80	ASP	-1	-0.878	-0.886	26.035	-0.101	-0.101	0.000	0.000	0.000	0.000
66	A	81	TRP	0	0.007	-0.020	24.266	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	82	ASP	-1	-0.742	-0.888	24.355	-0.132	-0.132	0.000	0.000	0.000	0.000
68	A	83	ASN	0	-0.091	-0.057	27.204	0.011	0.011	0.000	0.000	0.000	0.000
69	A	84	ARG	1	0.763	0.858	29.361	0.104	0.104	0.000	0.000	0.000	0.000
70	A	85	HIS	1	0.787	0.896	27.457	0.149	0.149	0.000	0.000	0.000	0.000
71	A	86	PRO	0	0.050	0.047	29.035	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	87	LEU	0	-0.006	-0.007	26.819	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	88	PRO	0	0.026	0.011	29.052	0.003	0.003	0.000	0.000	0.000	0.000
74	A	89	ASN	0	-0.040	-0.039	31.162	0.001	0.001	0.000	0.000	0.000	0.000
75	A	90	ALA	0	0.003	0.024	25.746	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	91	PRO	0	-0.014	0.003	24.011	0.013	0.013	0.000	0.000	0.000	0.000
77	A	92	LEU	0	0.041	0.008	21.983	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	93	VAL	0	-0.017	-0.013	18.755	0.002	0.002	0.000	0.000	0.000	0.000
79	A	94	ALA	0	0.004	0.008	18.817	0.005	0.005	0.000	0.000	0.000	0.000
80	A	95	PRO	0	0.015	0.007	20.678	0.005	0.005	0.000	0.000	0.000	0.000
81	A	96	PRO	0	0.032	0.026	21.095	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	97	GLN	0	-0.022	-0.020	22.143	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	98	GLY	0	0.042	0.031	25.138	0.016	0.016	0.000	0.000	0.000	0.000
84	A	99	PRO	0	0.005	-0.011	24.732	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	100	ILE	0	0.026	0.027	19.160	0.016	0.016	0.000	0.000	0.000	0.000
86	A	101	PRO	0	-0.002	0.004	23.321	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	102	MET	0	0.029	0.013	21.652	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	103	THR	0	0.025	0.013	22.427	0.001	0.001	0.000	0.000	0.000	0.000
89	A	104	ALA	0	0.043	0.012	21.053	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	105	ARG	1	0.830	0.924	17.780	0.020	0.020	0.000	0.000	0.000	0.000
91	A	106	PHE	0	-0.035	-0.019	17.421	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	107	ILE	0	0.011	0.021	16.778	-0.064	-0.064	0.000	0.000	0.000	0.000
93	A	108	ARG	1	0.828	0.893	14.740	0.018	0.018	0.000	0.000	0.000	0.000
94	A	109	GLY	0	0.018	-0.003	12.726	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	110	LEU	0	-0.041	-0.018	13.365	0.027	0.027	0.000	0.000	0.000	0.000
96	A	111	GLY	0	0.005	0.001	14.861	0.073	0.073	0.000	0.000	0.000	0.000
97	A	112	VAL	0	-0.037	0.000	14.440	0.019	0.019	0.000	0.000	0.000	0.000
98	A	113	PRO	0	0.043	0.042	13.196	-0.048	-0.048	0.000	0.000	0.000	0.000
99	A	114	ARG	1	0.878	0.892	6.034	0.632	0.632	0.000	0.000	0.000	0.000
100	A	115	GLU	-1	-0.877	-0.959	11.246	-0.494	-0.494	0.000	0.000	0.000	0.000
101	A	116	ARG	1	0.757	0.824	14.316	0.276	0.276	0.000	0.000	0.000	0.000
102	A	117	GLN	0	-0.052	-0.040	10.857	-0.141	-0.141	0.000	0.000	0.000	0.000
103	A	118	MET	0	-0.013	0.000	9.197	-0.111	-0.111	0.000	0.000	0.000	0.000
104	A	119	GLU	-1	-0.818	-0.853	14.235	-0.332	-0.332	0.000	0.000	0.000	0.000
105	A	120	PRO	0	0.068	0.021	18.091	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	121	ALA	0	-0.036	-0.016	20.346	0.019	0.019	0.000	0.000	0.000	0.000
107	A	122	PHE	0	-0.007	-0.009	13.625	0.031	0.031	0.000	0.000	0.000	0.000
108	A	123	ASP	-1	-0.820	-0.895	17.530	-0.687	-0.687	0.000	0.000	0.000	0.000
109	A	124	GLN	0	0.013	-0.003	18.544	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	125	PHE	0	-0.034	0.008	17.546	0.025	0.025	0.000	0.000	0.000	0.000
111	A	126	ARG	1	0.800	0.889	13.543	0.950	0.950	0.000	0.000	0.000	0.000
112	A	127	GLN	0	0.003	-0.008	15.402	0.027	0.027	0.000	0.000	0.000	0.000
113	A	128	THR	0	-0.028	-0.026	17.964	0.035	0.035	0.000	0.000	0.000	0.000
114	A	129	TYR	0	-0.039	-0.037	12.169	0.056	0.056	0.000	0.000	0.000	0.000
115	A	130	ARG	1	0.848	0.905	14.422	0.685	0.685	0.000	0.000	0.000	0.000
116	A	131	GLN	0	0.001	0.010	15.975	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	132	TRP	0	0.083	0.034	18.431	0.031	0.031	0.000	0.000	0.000	0.000
118	A	133	ILE	0	0.016	0.014	12.886	0.053	0.053	0.000	0.000	0.000	0.000
119	A	134	ILE	0	-0.010	0.001	17.193	0.052	0.052	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.878	-0.959	19.227	-0.197	-0.197	0.000	0.000	0.000	0.000
121	A	136	ALA	0	-0.026	-0.007	19.178	0.032	0.032	0.000	0.000	0.000	0.000
122	A	137	MET	0	-0.010	-0.004	15.487	0.046	0.046	0.000	0.000	0.000	0.000
123	A	138	SER	0	0.042	0.021	20.193	0.025	0.025	0.000	0.000	0.000	0.000
124	A	139	GLU	-1	-0.885	-0.916	23.782	-0.059	-0.059	0.000	0.000	0.000	0.000
125	A	140	GLY	0	0.053	0.005	22.561	0.019	0.019	0.000	0.000	0.000	0.000
126	A	141	ILE	0	-0.011	-0.004	21.312	0.021	0.021	0.000	0.000	0.000	0.000
127	A	142	LYS	1	0.797	0.880	24.721	0.083	0.083	0.000	0.000	0.000	0.000
128	A	143	VAL	0	-0.029	-0.006	26.384	0.009	0.009	0.000	0.000	0.000	0.000
129	A	144	MET	0	-0.038	-0.026	23.838	0.019	0.019	0.000	0.000	0.000	0.000
130	A	145	ILE	0	0.014	0.013	27.169	0.006	0.006	0.000	0.000	0.000	0.000
131	A	146	GLY	0	-0.006	0.015	29.865	0.002	0.002	0.000	0.000	0.000	0.000
132	A	147	LYS	1	0.796	0.887	28.778	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	148	PRO	0	0.011	0.010	30.422	0.007	0.007	0.000	0.000	0.000	0.000
134	A	149	LYS	1	0.954	0.980	26.881	-0.098	-0.098	0.000	0.000	0.000	0.000
135	A	150	ALA	0	0.019	-0.001	32.206	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	151	GLN	0	0.013	-0.001	27.716	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	152	ASN	0	-0.013	-0.004	29.475	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	153	ILE	0	-0.038	0.005	32.642	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	154	ARG	1	0.979	0.992	35.103	0.019	0.019	0.000	0.000	0.000	0.000
140	A	155	GLN	0	0.017	0.024	37.360	0.001	0.001	0.000	0.000	0.000	0.000
141	A	156	GLY	0	0.007	-0.001	40.559	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	157	ALA	0	-0.007	-0.016	43.007	0.002	0.002	0.000	0.000	0.000	0.000
143	A	158	LYS	1	0.797	0.870	44.497	0.012	0.012	0.000	0.000	0.000	0.000
144	A	159	GLU	-1	-0.745	-0.823	43.478	0.009	0.009	0.000	0.000	0.000	0.000
145	A	160	PRO	0	0.033	0.020	46.751	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	161	TYR	0	0.018	-0.010	41.012	0.003	0.003	0.000	0.000	0.000	0.000
147	A	162	PRO	0	0.036	-0.004	44.754	0.002	0.002	0.000	0.000	0.000	0.000
148	A	163	GLU	-1	-0.854	-0.918	45.897	0.015	0.015	0.000	0.000	0.000	0.000
149	A	164	PHE	0	-0.040	-0.016	37.895	0.002	0.002	0.000	0.000	0.000	0.000
150	A	165	VAL	0	0.002	0.007	41.439	0.004	0.004	0.000	0.000	0.000	0.000
151	A	166	ASP	-1	-0.879	-0.931	41.859	0.038	0.038	0.000	0.000	0.000	0.000
152	A	167	ARG	1	0.753	0.836	40.107	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	168	LEU	0	-0.033	-0.010	35.337	0.005	0.005	0.000	0.000	0.000	0.000
154	A	169	LEU	0	0.010	-0.010	37.855	0.008	0.008	0.000	0.000	0.000	0.000
155	A	170	SER	0	-0.036	-0.011	39.587	0.006	0.006	0.000	0.000	0.000	0.000
156	A	171	GLN	0	-0.047	-0.030	34.414	0.002	0.002	0.000	0.000	0.000	0.000
157	A	172	ILE	0	-0.029	-0.014	34.092	0.009	0.009	0.000	0.000	0.000	0.000
158	A	173	LYS	1	0.953	0.987	35.409	-0.057	-0.057	0.000	0.000	0.000	0.000
159	A	174	SER	0	-0.059	-0.036	37.402	0.005	0.005	0.000	0.000	0.000	0.000
160	A	175	GLU	-1	-0.747	-0.858	31.604	0.085	0.085	0.000	0.000	0.000	0.000
161	A	176	GLY	0	-0.023	0.005	32.324	0.011	0.011	0.000	0.000	0.000	0.000
162	A	177	HIS	1	0.796	0.879	30.204	-0.111	-0.111	0.000	0.000	0.000	0.000
163	A	178	PRO	0	0.058	0.038	30.655	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	179	GLN	0	0.089	0.026	33.411	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	180	GLU	-1	-0.923	-0.953	31.808	0.168	0.168	0.000	0.000	0.000	0.000
166	A	181	ILE	0	0.005	-0.003	26.675	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	182	SER	0	0.006	-0.010	30.644	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	183	LYS	1	0.810	0.901	33.752	-0.084	-0.084	0.000	0.000	0.000	0.000
169	A	184	PHE	0	0.060	0.025	27.297	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	185	LEU	0	-0.003	0.013	28.962	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	186	THR	0	0.029	0.010	32.389	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	187	ASP	-1	-0.804	-0.864	34.301	0.066	0.066	0.000	0.000	0.000	0.000
173	A	188	THR	0	-0.019	-0.035	29.967	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	189	LEU	0	-0.014	0.002	30.680	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	190	THR	0	-0.010	-0.027	34.315	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	191	ILE	0	0.051	0.035	35.600	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	192	GLN	0	-0.039	-0.046	29.277	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	193	ASN	0	-0.075	-0.041	32.294	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	194	ALA	0	0.066	0.038	35.604	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	195	ASN	0	-0.019	-0.017	38.288	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	196	GLU	-1	-0.871	-0.945	38.048	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	197	GLU	-1	-0.833	-0.899	40.430	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	198	CYS	0	-0.046	-0.020	42.439	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	199	ARG	1	0.828	0.902	35.909	0.018	0.018	0.000	0.000	0.000	0.000
185	A	200	ASN	0	-0.070	-0.034	40.053	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	201	ALA	0	0.007	0.011	41.983	0.001	0.001	0.000	0.000	0.000	0.000
187	A	202	MET	0	0.004	0.003	39.729	0.004	0.004	0.000	0.000	0.000	0.000
188	A	203	ARG	1	0.899	0.958	37.266	0.020	0.020	0.000	0.000	0.000	0.000
189	A	204	HIS	0	-0.057	-0.031	40.653	0.001	0.001	0.000	0.000	0.000	0.000
190	A	205	LEU	0	0.001	0.022	41.067	0.003	0.003	0.000	0.000	0.000	0.000
191	A	206	ARG	1	0.822	0.894	34.761	-0.046	-0.046	0.000	0.000	0.000	0.000
192	A	207	PRO	0	-0.023	-0.025	32.874	0.000	0.000	0.000	0.000	0.000	0.000
193	A	208	GLU	-1	-0.826	-0.901	34.950	0.058	0.058	0.000	0.000	0.000	0.000
194	A	209	ASP	-1	-0.822	-0.887	37.442	0.039	0.039	0.000	0.000	0.000	0.000
195	A	210	THR	0	-0.062	-0.074	40.962	0.002	0.002	0.000	0.000	0.000	0.000
196	A	211	LEU	0	0.010	-0.015	41.729	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	212	GLU	-1	-0.915	-0.949	43.958	0.028	0.028	0.000	0.000	0.000	0.000
198	A	213	GLU	-1	-0.814	-0.874	45.166	0.030	0.030	0.000	0.000	0.000	0.000
199	A	214	LYS	1	0.815	0.906	38.460	-0.047	-0.047	0.000	0.000	0.000	0.000
200	A	215	MET	0	-0.031	-0.024	44.413	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	216	TYR	0	-0.016	-0.012	47.163	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	217	ALA	0	-0.021	-0.009	45.504	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	219	ARG	1	0.832	0.920	47.560	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	220	ASP	-1	-0.862	-0.919	50.857	0.003	0.003	0.000	0.000	0.000	0.000
205	A	221	ILE	0	-0.009	0.019	46.179	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	222	GLY	0	-0.027	-0.003	49.543	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:THR)